# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H53 B Co F4 N6 O6 P2 S2'
_chemical_formula_weight         1021.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.3203(3)
_cell_length_b                   25.2381(7)
_cell_length_c                   15.0807(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.3460(10)
_cell_angle_gamma                90.00
_cell_volume                     4783.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2688
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      24.12

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2124
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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_reflns_number            20824
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0778
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8400
_reflns_number_gt                5507
_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-97 (Sheldrick, 2008)'
_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)+(0.1012P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8400
_refine_ls_number_parameters     579
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1812
_refine_ls_wR_factor_gt          0.1621
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.29467(4) 0.42591(2) 0.47697(4) 0.02240(19) Uani 1 1 d . . .
P1 P 0.28017(9) 0.37309(5) 0.35134(8) 0.0252(3) Uani 1 1 d . . .
P2 P 0.21989(9) 0.36991(5) 0.55678(8) 0.0250(3) Uani 1 1 d . . .
S1 S 0.30332(9) 0.48620(5) 0.58863(8) 0.0271(3) Uani 1 1 d . . .
S2 S 0.38248(9) 0.48218(5) 0.41431(8) 0.0270(3) Uani 1 1 d . . .
N1 N 0.4571(3) 0.48311(16) 0.7522(3) 0.0345(10) Uani 1 1 d . . .
H1A H 0.5158 0.4719 0.7920 0.041 Uiso 1 1 calc R . .
H1B H 0.4219 0.5079 0.7677 0.041 Uiso 1 1 calc R . .
N2 N 0.4774(3) 0.42426(15) 0.6460(2) 0.0258(9) Uani 1 1 d . . .
N3 N 0.4350(3) 0.40401(14) 0.5548(2) 0.0230(8) Uani 1 1 d . . .
N4 N 0.2811(3) 0.55388(16) 0.2913(3) 0.0374(10) Uani 1 1 d . . .
H4B H 0.2260 0.5707 0.2564 0.045 Uiso 1 1 calc R . .
H4C H 0.3434 0.5624 0.2906 0.045 Uiso 1 1 calc R . .
N5 N 0.1730(3) 0.50320(15) 0.3447(3) 0.0291(9) Uani 1 1 d . . .
H5B H 0.1180 0.5197 0.3091 0.035 Uiso 1 1 calc R . .
N6 N 0.1654(3) 0.46236(15) 0.4048(2) 0.0248(8) Uani 1 1 d . . .
C1 C 0.4204(3) 0.46178(18) 0.6654(3) 0.0247(10) Uani 1 1 d . . .
C2 C 0.5037(3) 0.37473(18) 0.5339(3) 0.0287(11) Uani 1 1 d . . .
H2B H 0.5690 0.3716 0.5815 0.034 Uiso 1 1 calc R . .
C3 C 0.4960(4) 0.34582(18) 0.4483(3) 0.0292(11) Uani 1 1 d . . .
C4 C 0.5900(4) 0.3194(2) 0.4515(4) 0.0407(13) Uani 1 1 d . . .
H4A H 0.6491 0.3216 0.5058 0.049 Uiso 1 1 calc R . .
C5 C 0.5969(4) 0.2903(2) 0.3759(4) 0.0472(14) Uani 1 1 d . . .
H5A H 0.6598 0.2729 0.3798 0.057 Uiso 1 1 calc R . .
C6 C 0.5098(4) 0.2871(2) 0.2945(4) 0.0408(13) Uani 1 1 d . . .
H6A H 0.5142 0.2680 0.2432 0.049 Uiso 1 1 calc R . .
C7 C 0.4167(4) 0.3122(2) 0.2900(3) 0.0366(12) Uani 1 1 d . . .
H7A H 0.3586 0.3096 0.2350 0.044 Uiso 1 1 calc R . .
C8 C 0.4062(4) 0.34163(19) 0.3654(3) 0.0285(11) Uani 1 1 d . . .
C9 C 0.2507(4) 0.40654(18) 0.2367(3) 0.0287(11) Uani 1 1 d . . .
C10 C 0.3338(4) 0.4254(2) 0.2083(3) 0.0369(12) Uani 1 1 d . . .
H10A H 0.4039 0.4214 0.2473 0.044 Uiso 1 1 calc R . .
C11 C 0.3115(5) 0.4503(2) 0.1211(4) 0.0447(14) Uani 1 1 d . . .
H11A H 0.3674 0.4617 0.1017 0.054 Uiso 1 1 calc R . .
C12 C 0.2101(5) 0.4582(2) 0.0644(4) 0.0493(15) Uani 1 1 d . . .
H12A H 0.1965 0.4756 0.0072 0.059 Uiso 1 1 calc R . .
C13 C 0.1264(5) 0.4402(2) 0.0918(4) 0.0521(15) Uani 1 1 d . . .
H13A H 0.0566 0.4454 0.0528 0.063 Uiso 1 1 calc R . .
C14 C 0.1462(4) 0.4143(2) 0.1772(3) 0.0384(12) Uani 1 1 d . . .
H14A H 0.0897 0.4021 0.1950 0.046 Uiso 1 1 calc R . .
C15 C 0.1814(4) 0.31971(19) 0.3250(3) 0.0277(10) Uani 1 1 d . . .
C16 C 0.2083(4) 0.26695(18) 0.3186(3) 0.0308(11) Uani 1 1 d . . .
H16A H 0.2787 0.2576 0.3286 0.037 Uiso 1 1 calc R . .
C17 C 0.1297(4) 0.2283(2) 0.2971(3) 0.0393(13) Uani 1 1 d . . .
H17A H 0.1484 0.1930 0.2942 0.047 Uiso 1 1 calc R . .
C18 C 0.0245(4) 0.2413(2) 0.2802(4) 0.0427(13) Uani 1 1 d . . .
H18A H -0.0277 0.2152 0.2632 0.051 Uiso 1 1 calc R . .
C19 C -0.0029(4) 0.2934(2) 0.2886(3) 0.0388(13) Uani 1 1 d . . .
H19A H -0.0733 0.3023 0.2796 0.047 Uiso 1 1 calc R . .
C20 C 0.0754(4) 0.3325(2) 0.3107(3) 0.0319(11) Uani 1 1 d . . .
H20A H 0.0567 0.3676 0.3159 0.038 Uiso 1 1 calc R . .
C21 C 0.2702(4) 0.51462(18) 0.3464(3) 0.0277(10) Uani 1 1 d . . .
C22 C 0.0703(4) 0.45804(18) 0.4077(3) 0.0277(11) Uani 1 1 d . . .
H22A H 0.0213 0.4812 0.3681 0.033 Uiso 1 1 calc R . .
C23 C 0.0260(3) 0.42309(18) 0.4623(3) 0.0262(10) Uani 1 1 d . . .
C24 C -0.0823(4) 0.4310(2) 0.4466(4) 0.0369(12) Uani 1 1 d . . .
H24A H -0.1190 0.4555 0.4014 0.044 Uiso 1 1 calc R . .
C25 C -0.1372(4) 0.4036(2) 0.4961(4) 0.0396(13) Uani 1 1 d . . .
H25A H -0.2096 0.4093 0.4831 0.048 Uiso 1 1 calc R . .
C26 C -0.0835(4) 0.3678(2) 0.5649(4) 0.0402(13) Uani 1 1 d . . .
H26A H -0.1189 0.3496 0.5993 0.048 Uiso 1 1 calc R . .
C27 C 0.0252(4) 0.3594(2) 0.5818(3) 0.0352(12) Uani 1 1 d . . .
H27A H 0.0616 0.3355 0.6283 0.042 Uiso 1 1 calc R . .
C28 C 0.0808(3) 0.38591(18) 0.5310(3) 0.0250(10) Uani 1 1 d . . .
C29 C 0.2719(4) 0.37432(18) 0.6862(3) 0.0283(11) Uani 1 1 d . . .
C30 C 0.2292(4) 0.41159(19) 0.7332(3) 0.0347(12) Uani 1 1 d . . .
H30A H 0.1728 0.4330 0.6990 0.042 Uiso 1 1 calc R . .
C31 C 0.2703(4) 0.4167(2) 0.8294(4) 0.0451(14) Uani 1 1 d . . .
H31A H 0.2417 0.4417 0.8596 0.054 Uiso 1 1 calc R . .
C32 C 0.3530(4) 0.3852(2) 0.8812(4) 0.0452(14) Uani 1 1 d . . .
H32A H 0.3800 0.3886 0.9462 0.054 Uiso 1 1 calc R . .
C33 C 0.3955(4) 0.3486(2) 0.8365(4) 0.0430(13) Uani 1 1 d . . .
H33A H 0.4520 0.3276 0.8715 0.052 Uiso 1 1 calc R . .
C34 C 0.3554(4) 0.3427(2) 0.7405(3) 0.0339(12) Uani 1 1 d . . .
H34A H 0.3844 0.3173 0.7114 0.041 Uiso 1 1 calc R . .
C35 C 0.2277(4) 0.29831(19) 0.5409(3) 0.0290(11) Uani 1 1 d . . .
C36 C 0.1408(4) 0.2639(2) 0.5246(3) 0.0362(12) Uani 1 1 d . . .
H36A H 0.0732 0.2773 0.5157 0.043 Uiso 1 1 calc R . .
C37 C 0.1562(5) 0.2101(2) 0.5216(4) 0.0446(14) Uani 1 1 d . . .
H37A H 0.0982 0.1875 0.5109 0.053 Uiso 1 1 calc R . .
C38 C 0.2548(5) 0.1888(2) 0.5340(4) 0.0482(15) Uani 1 1 d . . .
H38A H 0.2638 0.1522 0.5339 0.058 Uiso 1 1 calc R . .
C39 C 0.3394(5) 0.2217(2) 0.5463(3) 0.0413(13) Uani 1 1 d . . .
H39A H 0.4056 0.2075 0.5517 0.050 Uiso 1 1 calc R . .
C40 C 0.3280(4) 0.2765(2) 0.5509(3) 0.0354(12) Uani 1 1 d . . .
H40A H 0.3866 0.2985 0.5604 0.042 Uiso 1 1 calc R . .
B1 B 0.2850(6) 0.7064(3) 0.2685(5) 0.0548(18) Uani 1 1 d . . .
F44 F 0.2328(3) 0.67513(17) 0.3116(3) 0.0863(13) Uani 1 1 d . A .
F41 F 0.3673(8) 0.7327(4) 0.3429(7) 0.093(3) Uiso 0.50 1 d P A 1
F42 F 0.3446(6) 0.6752(3) 0.2244(6) 0.059(2) Uiso 0.50 1 d P A 1
F43 F 0.2277(6) 0.7423(3) 0.2106(6) 0.067(2) Uiso 0.50 1 d P A 1
F41' F 0.3087(8) 0.7549(4) 0.3132(7) 0.100(3) Uiso 0.50 1 d P A 2
F42' F 0.3740(7) 0.6855(3) 0.2645(6) 0.070(2) Uiso 0.50 1 d P A 2
F43' F 0.2090(6) 0.7207(3) 0.1774(6) 0.064(2) Uiso 0.50 1 d P A 2
O1W O 0.3682(3) 0.5908(2) 0.1187(3) 0.0716(13) Uani 1 1 d . . .
O2W O -0.1209(4) 0.4465(2) 0.1631(4) 0.0993(18) Uani 1 1 d . . .
O3W O -0.4374(5) 0.4576(3) 0.0190(4) 0.115(2) Uani 1 1 d . . .
C50 C -0.3281(8) 0.3883(4) 0.2330(7) 0.115(3) Uani 1 1 d . . .
O50 O -0.3108(3) 0.43962(17) 0.1963(3) 0.0643(12) Uani 1 1 d . . .
O51 O 0.1608(6) 0.6184(3) -0.0147(5) 0.057(2) Uiso 0.50 1 d P B 1
C51 C 0.1490(9) 0.5793(5) 0.0440(8) 0.051(3) Uiso 0.50 1 d P B 1
C52 C 0.0272(9) 0.5388(5) 0.1721(8) 0.046(3) Uiso 0.50 1 d PD C 1
O52 O -0.0196(5) 0.5372(3) 0.2059(4) 0.0334(16) Uiso 0.50 1 d PD C 1
O53 O 0.1141(13) 0.6871(7) 0.0250(12) 0.162(6) Uiso 0.50 1 d P D 2
C53 C 0.1624(12) 0.6852(7) -0.0432(11) 0.085(5) Uiso 0.50 1 d P D 2
O54 O 0.0877(6) 0.6158(3) 0.1385(6) 0.059(2) Uiso 0.50 1 d P E 2
C54 C 0.0008(14) 0.5856(7) 0.1848(12) 0.096(5) Uiso 0.50 1 d P E 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
Co1 N3 1.929(3) . ?
Co1 N6 1.938(4) . ?
Co1 S2 2.2384(13) . ?
Co1 S1 2.2441(13) . ?
Co1 P1 2.2720(13) . ?
Co1 P2 2.2874(13) . ?
P1 C8 1.805(5) . ?
P1 C15 1.832(5) . ?
P1 C9 1.845(5) . ?
P2 C28 1.809(4) . ?
P2 C35 1.830(5) . ?
P2 C29 1.846(5) . ?
S1 C1 1.720(5) . ?
S2 C21 1.715(5) . ?
N1 C1 1.348(5) . ?
N2 C1 1.306(6) . ?
N2 N3 1.399(5) . ?
N3 C2 1.294(5) . ?
N4 C21 1.333(6) . ?
N5 C21 1.317(6) . ?
N5 N6 1.398(5) . ?
N6 C22 1.286(5) . ?
C2 C3 1.457(6) . ?
C3 C4 1.404(6) . ?
C3 C8 1.420(6) . ?
C4 C5 1.386(7) . ?
C5 C6 1.384(7) . ?
C6 C7 1.374(7) . ?
C7 C8 1.404(6) . ?
C9 C10 1.396(6) . ?
C9 C14 1.398(6) . ?
C10 C11 1.397(7) . ?
C11 C12 1.354(8) . ?
C12 C13 1.388(8) . ?
C13 C14 1.389(7) . ?
C15 C16 1.391(6) . ?
C15 C20 1.394(6) . ?
C16 C17 1.389(6) . ?
C17 C18 1.379(7) . ?
C18 C19 1.381(7) . ?
C19 C20 1.394(7) . ?
C22 C23 1.458(6) . ?
C23 C24 1.397(6) . ?
C23 C28 1.409(6) . ?
C24 C25 1.391(7) . ?
C25 C26 1.383(7) . ?
C26 C27 1.400(6) . ?
C27 C28 1.400(6) . ?
C29 C34 1.393(6) . ?
C29 C30 1.406(7) . ?
C30 C31 1.376(7) . ?
C31 C32 1.373(8) . ?
C32 C33 1.370(8) . ?
C33 C34 1.376(7) . ?
C35 C36 1.402(7) . ?
C35 C40 1.407(6) . ?
C36 C37 1.376(7) . ?
C37 C38 1.375(8) . ?
C38 C39 1.362(8) . ?
C39 C40 1.396(7) . ?
B1 F43 1.313(10) . ?
B1 F42' 1.317(10) . ?
B1 F44 1.351(8) . ?
B1 F41' 1.383(12) . ?
B1 F42 1.428(11) . ?
B1 F41 1.445(12) . ?
B1 F43' 1.456(11) . ?
C50 O50 1.457(9) . ?
O51 C51 1.367(13) . ?
C52 O52 0.927(11) . ?
O53 C53 1.38(2) . ?
O54 C54 1.716(19) . ?

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
N3 Co1 N6 168.29(16) . . ?
N3 Co1 S2 84.38(11) . . ?
N6 Co1 S2 87.31(11) . . ?
N3 Co1 S1 86.52(11) . . ?
N6 Co1 S1 85.10(11) . . ?
S2 Co1 S1 89.00(5) . . ?
N3 Co1 P1 97.86(11) . . ?
N6 Co1 P1 89.78(11) . . ?
S2 Co1 P1 86.11(5) . . ?
S1 Co1 P1 173.07(5) . . ?
N3 Co1 P2 90.34(11) . . ?
N6 Co1 P2 97.35(11) . . ?
S2 Co1 P2 173.55(5) . . ?
S1 Co1 P2 86.97(5) . . ?
P1 Co1 P2 98.32(5) . . ?
C8 P1 C15 106.0(2) . . ?
C8 P1 C9 102.2(2) . . ?
C15 P1 C9 102.6(2) . . ?
C8 P1 Co1 109.97(15) . . ?
C15 P1 Co1 117.96(15) . . ?
C9 P1 Co1 116.47(15) . . ?
C28 P2 C35 106.9(2) . . ?
C28 P2 C29 102.3(2) . . ?
C35 P2 C29 100.4(2) . . ?
C28 P2 Co1 110.05(15) . . ?
C35 P2 Co1 119.21(15) . . ?
C29 P2 Co1 116.29(15) . . ?
C1 S1 Co1 94.11(15) . . ?
C21 S2 Co1 94.60(16) . . ?
C1 N2 N3 114.2(3) . . ?
C2 N3 N2 111.1(3) . . ?
C2 N3 Co1 129.5(3) . . ?
N2 N3 Co1 119.2(3) . . ?
C21 N5 N6 115.5(4) . . ?
C22 N6 N5 111.6(4) . . ?
C22 N6 Co1 130.0(3) . . ?
N5 N6 Co1 118.2(3) . . ?
N2 C1 N1 117.1(4) . . ?
N2 C1 S1 125.0(3) . . ?
N1 C1 S1 117.8(3) . . ?
N3 C2 C3 130.8(4) . . ?
C4 C3 C8 118.5(4) . . ?
C4 C3 C2 114.0(4) . . ?
C8 C3 C2 127.5(4) . . ?
C5 C4 C3 121.6(5) . . ?
C6 C5 C4 119.7(5) . . ?
C7 C6 C5 119.7(5) . . ?
C6 C7 C8 122.3(5) . . ?
C7 C8 C3 118.2(4) . . ?
C7 C8 P1 118.4(4) . . ?
C3 C8 P1 123.4(3) . . ?
C10 C9 C14 118.5(4) . . ?
C10 C9 P1 120.0(4) . . ?
C14 C9 P1 121.5(4) . . ?
C9 C10 C11 120.0(5) . . ?
C12 C11 C10 121.1(5) . . ?
C11 C12 C13 119.7(5) . . ?
C14 C13 C12 120.4(5) . . ?
C13 C14 C9 120.3(5) . . ?
C16 C15 C20 118.9(4) . . ?
C16 C15 P1 122.4(4) . . ?
C20 C15 P1 118.7(4) . . ?
C17 C16 C15 119.8(5) . . ?
C18 C17 C16 121.1(5) . . ?
C17 C18 C19 119.5(5) . . ?
C18 C19 C20 119.8(5) . . ?
C15 C20 C19 120.8(5) . . ?
N5 C21 N4 117.4(4) . . ?
N5 C21 S2 124.3(4) . . ?
N4 C21 S2 118.2(4) . . ?
N6 C22 C23 131.1(4) . . ?
C24 C23 C28 118.3(4) . . ?
C24 C23 C22 113.9(4) . . ?
C28 C23 C22 127.6(4) . . ?
C25 C24 C23 122.3(5) . . ?
C26 C25 C24 119.7(4) . . ?
C25 C26 C27 118.8(5) . . ?
C28 C27 C26 122.0(5) . . ?
C27 C28 C23 118.8(4) . . ?
C27 C28 P2 117.8(3) . . ?
C23 C28 P2 123.4(3) . . ?
C34 C29 C30 117.7(4) . . ?
C34 C29 P2 122.2(4) . . ?
C30 C29 P2 120.1(4) . . ?
C31 C30 C29 120.5(5) . . ?
C30 C31 C32 120.7(5) . . ?
C33 C32 C31 119.6(5) . . ?
C32 C33 C34 120.8(5) . . ?
C33 C34 C29 120.8(5) . . ?
C36 C35 C40 118.4(4) . . ?
C36 C35 P2 123.8(4) . . ?
C40 C35 P2 117.7(4) . . ?
C37 C36 C35 119.6(5) . . ?
C36 C37 C38 121.9(5) . . ?
C39 C38 C37 119.3(5) . . ?
C38 C39 C40 120.8(5) . . ?
C39 C40 C35 119.9(5) . . ?
F43 B1 F42' 125.4(8) . . ?
F43 B1 F44 116.4(7) . . ?
F42' B1 F44 113.7(7) . . ?
F43 B1 F41' 72.6(7) . . ?
F42' B1 F41' 108.3(8) . . ?
F44 B1 F41' 110.7(7) . . ?
F43 B1 F42 111.1(7) . . ?
F42' B1 F42 27.2(4) . . ?
F44 B1 F42 110.9(6) . . ?
F41' B1 F42 129.9(8) . . ?
F43 B1 F41 108.8(8) . . ?
F42' B1 F41 75.9(7) . . ?
F44 B1 F41 105.9(7) . . ?
F41' B1 F41 38.9(5) . . ?
F42 B1 F41 102.6(7) . . ?
F43 B1 F43' 29.8(4) . . ?
F42' B1 F43' 114.3(7) . . ?
F44 B1 F43' 106.9(6) . . ?
F41' B1 F43' 102.4(7) . . ?
F42 B1 F43' 91.0(6) . . ?
F41 B1 F43' 136.8(8) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.095
_database_code_depnum_ccdc_archive 'CCDC 936190'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_sad

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H47 B F4 N6 Ni O5 P2 S2'
_chemical_formula_weight         987.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
B B 0.0013 0.0007 '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           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4300(8)
_cell_length_b                   12.8553(10)
_cell_length_c                   21.7668(18)
_cell_angle_alpha                93.409(6)
_cell_angle_beta                 91.482(6)
_cell_angle_gamma                111.218(5)
_cell_volume                     2452.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3451
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      23.29

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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_reflns_number            17600
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8612
_reflns_number_gt                6196
_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)+(0.1398P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8612
_refine_ls_number_parameters     565
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0675
_refine_ls_wR_factor_ref         0.2148
_refine_ls_wR_factor_gt          0.1964
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.067
_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 1.32205(5) 1.31928(3) 0.464606(19) 0.03115(12) Uani 1 1 d . . .
S1 S 1.34727(11) 1.17322(7) 0.41606(4) 0.0418(2) Uani 1 1 d . . .
S2 S 1.45948(10) 1.29379(7) 0.53866(4) 0.0391(2) Uani 1 1 d . . .
P1 P 1.48701(11) 0.88156(8) 0.13419(4) 0.0393(2) Uani 1 1 d . . .
P2 P 1.13702(10) 1.30607(7) 0.39918(4) 0.0333(2) Uani 1 1 d . . .
O1 O 1.4924(4) 0.8351(3) 0.19278(15) 0.0741(10) Uani 1 1 d . . .
N1 N 1.5447(3) 1.3229(3) 0.34854(14) 0.0424(8) Uani 1 1 d . . .
H1A H 1.6011 1.3395 0.3175 0.051 Uiso 1 1 calc R . .
H1B H 1.5464 1.3745 0.3759 0.051 Uiso 1 1 calc R . .
N2 N 1.4540(3) 1.1397(3) 0.31195(13) 0.0431(8) Uani 1 1 d . . .
H2B H 1.3904 1.0724 0.3134 0.052 Uiso 1 1 calc R . .
N3 N 1.5559(3) 1.1674(3) 0.26549(14) 0.0425(8) Uani 1 1 d . . .
N4 N 1.5050(4) 1.4116(3) 0.64640(15) 0.0549(10) Uani 1 1 d . . .
H4B H 1.4984 1.4632 0.6719 0.066 Uiso 1 1 calc R . .
H4C H 1.5508 1.3685 0.6578 0.066 Uiso 1 1 calc R . .
N5 N 1.3754(3) 1.4659(2) 0.57353(13) 0.0379(7) Uani 1 1 d . . .
N6 N 1.3049(3) 1.4404(2) 0.51359(12) 0.0294(6) Uani 1 1 d . . .
C1 C 1.4566(4) 1.2195(3) 0.35420(16) 0.0367(8) Uani 1 1 d . . .
C2 C 1.5440(4) 1.0869(3) 0.22590(17) 0.0421(9) Uani 1 1 d . . .
H2A H 1.4706 1.0163 0.2294 0.050 Uiso 1 1 calc R . .
C3 C 1.6478(4) 1.1068(3) 0.17449(17) 0.0407(9) Uani 1 1 d . . .
C4 C 1.7619(5) 1.2101(3) 0.17110(19) 0.0519(11) Uani 1 1 d . . .
H4A H 1.7728 1.2669 0.2014 0.062 Uiso 1 1 calc R . .
C5 C 1.8603(5) 1.2306(4) 0.1234(2) 0.0576(12) Uani 1 1 d . . .
H5A H 1.9364 1.3006 0.1216 0.069 Uiso 1 1 calc R . .
C6 C 1.8444(4) 1.1459(4) 0.07840(19) 0.0504(11) Uani 1 1 d . . .
H6A H 1.9095 1.1591 0.0460 0.061 Uiso 1 1 calc R . .
C7 C 1.7324(4) 1.0420(3) 0.08160(16) 0.0410(9) Uani 1 1 d . . .
H7A H 1.7234 0.9857 0.0512 0.049 Uiso 1 1 calc R . .
C8 C 1.6315(4) 1.0190(3) 0.12957(16) 0.0375(9) Uani 1 1 d . . .
C9 C 1.5149(4) 0.7946(3) 0.07081(17) 0.0398(9) Uani 1 1 d . . .
C10 C 1.5991(5) 0.7291(3) 0.0829(2) 0.0527(11) Uani 1 1 d . . .
H10A H 1.6397 0.7315 0.1226 0.063 Uiso 1 1 calc R . .
C11 C 1.6230(6) 0.6618(4) 0.0378(2) 0.0719(14) Uani 1 1 d . . .
H11A H 1.6808 0.6189 0.0468 0.086 Uiso 1 1 calc R . .
C12 C 1.5622(6) 0.6553(4) -0.0225(2) 0.0721(15) Uani 1 1 d . . .
H12A H 1.5793 0.6088 -0.0535 0.087 Uiso 1 1 calc R . .
C13 C 1.4755(6) 0.7202(4) -0.0347(2) 0.0669(14) Uani 1 1 d . . .
H13A H 1.4330 0.7173 -0.0741 0.080 Uiso 1 1 calc R . .
C14 C 1.4536(5) 0.7885(3) 0.01197(18) 0.0521(11) Uani 1 1 d . . .
H14A H 1.3958 0.8318 0.0037 0.063 Uiso 1 1 calc R . .
C15 C 1.3089(4) 0.8977(3) 0.11623(17) 0.0415(9) Uani 1 1 d . . .
C16 C 1.2954(4) 0.9853(3) 0.08595(17) 0.0454(10) Uani 1 1 d . . .
H16A H 1.3826 1.0412 0.0741 0.054 Uiso 1 1 calc R . .
C17 C 1.1540(5) 0.9909(4) 0.07304(19) 0.0551(11) Uani 1 1 d . . .
H17A H 1.1465 1.0502 0.0524 0.066 Uiso 1 1 calc R . .
C18 C 1.0254(5) 0.9092(4) 0.0907(2) 0.0691(14) Uani 1 1 d . . .
H18A H 0.9301 0.9114 0.0806 0.083 Uiso 1 1 calc R . .
C19 C 1.0362(6) 0.8242(5) 0.1233(3) 0.096(2) Uani 1 1 d . . .
H19A H 0.9488 0.7721 0.1377 0.115 Uiso 1 1 calc R . .
C20 C 1.1760(5) 0.8153(4) 0.1351(3) 0.0769(16) Uani 1 1 d . . .
H20A H 1.1821 0.7552 0.1553 0.092 Uiso 1 1 calc R . .
C21 C 1.4437(4) 1.3985(3) 0.58863(16) 0.0391(9) Uani 1 1 d . . .
C22 C 1.2406(4) 1.5104(3) 0.50063(16) 0.0330(8) Uani 1 1 d . . .
H22A H 1.2548 1.5675 0.5312 0.040 Uiso 1 1 calc R . .
C23 C 1.1500(4) 1.5152(3) 0.44652(16) 0.0343(8) Uani 1 1 d . . .
C24 C 1.1149(4) 1.6108(3) 0.44491(18) 0.0409(9) Uani 1 1 d . . .
H24A H 1.1525 1.6663 0.4769 0.049 Uiso 1 1 calc R . .
C25 C 1.0280(4) 1.6265(3) 0.39847(19) 0.0505(10) Uani 1 1 d . . .
H25A H 1.0092 1.6927 0.3985 0.061 Uiso 1 1 calc R . .
C26 C 0.9676(5) 1.5447(3) 0.3513(2) 0.0532(11) Uani 1 1 d . . .
H26A H 0.9041 1.5532 0.3202 0.064 Uiso 1 1 calc R . .
C27 C 1.0038(4) 1.4485(3) 0.35129(18) 0.0446(10) Uani 1 1 d . . .
H27A H 0.9669 1.3939 0.3188 0.054 Uiso 1 1 calc R . .
C28 C 1.0933(4) 1.4324(3) 0.39850(16) 0.0351(8) Uani 1 1 d . . .
C29 C 1.1458(4) 1.2635(3) 0.31872(17) 0.0421(9) Uani 1 1 d . . .
C30 C 1.0838(5) 1.1514(4) 0.2968(2) 0.0596(12) Uani 1 1 d . . .
H30A H 1.0269 1.0982 0.3225 0.071 Uiso 1 1 calc R . .
C31 C 1.1051(6) 1.1186(4) 0.2386(2) 0.0788(16) Uani 1 1 d . . .
H31A H 1.0629 1.0435 0.2247 0.095 Uiso 1 1 calc R . .
C32 C 1.1884(6) 1.1958(5) 0.2003(2) 0.0749(15) Uani 1 1 d . . .
H32A H 1.2018 1.1733 0.1602 0.090 Uiso 1 1 calc R . .
C33 C 1.2520(6) 1.3055(5) 0.2208(2) 0.0675(14) Uani 1 1 d . . .
H33A H 1.3101 1.3578 0.1949 0.081 Uiso 1 1 calc R . .
C34 C 1.2305(5) 1.3392(4) 0.27966(18) 0.0520(11) Uani 1 1 d . . .
H34A H 1.2740 1.4145 0.2933 0.062 Uiso 1 1 calc R . .
C35 C 0.9678(4) 1.2015(3) 0.42750(17) 0.0369(9) Uani 1 1 d . . .
C36 C 0.8259(5) 1.1712(4) 0.3970(2) 0.0617(13) Uani 1 1 d . . .
H36A H 0.8145 1.2041 0.3613 0.074 Uiso 1 1 calc R . .
C37 C 0.7001(5) 1.0903(4) 0.4209(3) 0.0719(15) Uani 1 1 d . . .
H37A H 0.6054 1.0676 0.4000 0.086 Uiso 1 1 calc R . .
C38 C 0.7149(5) 1.0444(4) 0.4744(2) 0.0642(13) Uani 1 1 d . . .
H38A H 0.6299 0.9921 0.4903 0.077 Uiso 1 1 calc R . .
C39 C 0.8524(5) 1.0744(4) 0.5047(2) 0.0561(12) Uani 1 1 d . . .
H39A H 0.8617 1.0425 0.5411 0.067 Uiso 1 1 calc R . .
C40 C 0.9807(4) 1.1533(3) 0.48145(17) 0.0418(9) Uani 1 1 d . . .
H40A H 1.0752 1.1735 0.5023 0.050 Uiso 1 1 calc R . .
B1 B 1.3073(8) 1.4791(5) 0.7959(2) 0.0674(17) Uani 1 1 d . . .
F1 F 1.2108(6) 1.3751(3) 0.7905(2) 0.1511(19) Uani 1 1 d . A .
F2 F 1.3612(6) 1.5205(4) 0.7447(2) 0.0716(15) Uiso 0.544(4) 1 d P A 1
F3 F 1.4207(9) 1.4994(7) 0.8412(4) 0.125(3) Uiso 0.544(4) 1 d P A 1
F4 F 1.1924(11) 1.5260(8) 0.8097(4) 0.150(3) Uiso 0.544(4) 1 d P A 1
F2' F 1.3541(11) 1.5298(8) 0.8500(4) 0.111(3) Uiso 0.456(4) 1 d P A 2
F3' F 1.2913(9) 1.5535(6) 0.7570(3) 0.093(2) Uiso 0.456(4) 1 d P A 2
F4' F 1.4365(15) 1.4527(12) 0.7729(6) 0.180(5) Uiso 0.456(4) 1 d P A 2
C41 C 2.1498(8) 2.1473(6) 0.6622(3) 0.0733(19) Uiso 0.75 1 d PD B 1
H41B H 2.1880 2.2134 0.6400 0.110 Uiso 0.75 1 calc PR B 1
H41C H 2.0715 2.1524 0.6882 0.110 Uiso 0.75 1 calc PR B 1
H41A H 2.1084 2.0827 0.6336 0.110 Uiso 0.75 1 calc PR B 1
O41 O 2.2718(9) 2.1375(7) 0.6995(4) 0.165(3) Uiso 0.75 1 d PD B 1
H41D H 2.3371 2.1306 0.6771 0.247 Uiso 0.75 1 calc PR B 1
C43 C 2.0480(12) 2.1759(9) 0.7121(4) 0.076(3) Uiso 0.50 1 d PD C 2
H43B H 2.0756 2.2555 0.7119 0.113 Uiso 0.50 1 calc PR C 2
H43C H 2.1277 2.1599 0.7331 0.113 Uiso 0.50 1 calc PR C 2
H43D H 1.9551 2.1448 0.7329 0.113 Uiso 0.50 1 calc PR C 2
O43 O 2.0265(17) 2.1272(12) 0.6495(6) 0.184(5) Uiso 0.50 1 d PD C 2
H43A H 1.9890 2.1616 0.6278 0.275 Uiso 0.50 1 calc PR C 2
C42 C 1.062(3) 0.511(5) 0.0355(18) 0.29(3) Uiso 0.25 1 d PD . 1
H42G H 0.9696 0.4542 0.0464 0.440 Uiso 0.25 1 d PR . 1
H42H H 1.0895 0.4899 -0.0044 0.440 Uiso 0.25 1 d PR . 1
H42B H 1.0484 0.5809 0.0344 0.440 Uiso 0.25 1 d PR . 1
O42 O 1.190(3) 0.520(2) 0.0835(12) 0.173(10) Uiso 0.25 1 d PD D 1
H42A H 1.2725 0.5575 0.0708 0.260 Uiso 0.25 1 calc PR D 1
O42' O 1.1115(10) 0.5680(8) 0.2013(4) 0.112(3) Uiso 0.50 1 d PD E 2
H42F H 1.0263 0.5205 0.2038 0.134 Uiso 0.50 1 calc PR E 2
C42' C 1.1926(18) 0.5313(14) 0.1486(7) 0.142(6) Uiso 0.50 1 d PD E 2
H42C H 1.1683 0.4520 0.1478 0.213 Uiso 0.50 1 calc PR E 2
H42D H 1.3007 0.5693 0.1550 0.213 Uiso 0.50 1 calc PR E 2
H42E H 1.1593 0.5497 0.1100 0.213 Uiso 0.50 1 calc PR E 2
O2W O 1.2751(5) 0.9154(3) 0.3182(2) 0.141(2) Uani 1 1 d . . .
H4W H 1.3197 0.8722 0.3052 0.170 Uiso 1 1 d R . .
H3W H 1.2945 0.9353 0.3564 0.170 Uiso 1 1 d R . .
O1W O 1.3392(4) 0.7187(3) 0.28631(18) 0.0967(13) Uani 1 1 d . . .
H1W H 1.2501 0.6701 0.2790 0.116 Uiso 1 1 d R . .
H2W H 1.3685 0.7344 0.2503 0.116 Uiso 1 1 d 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 N6 1.893(3) . ?
Ni1 S2 2.1558(10) . ?
Ni1 P2 2.1748(10) . ?
Ni1 S1 2.1906(10) . ?
S1 C1 1.718(4) . ?
S2 C21 1.731(4) . ?
P1 O1 1.448(3) . ?
P1 C15 1.801(4) . ?
P1 C9 1.808(4) . ?
P1 C8 1.809(4) . ?
P2 C28 1.815(4) . ?
P2 C29 1.816(4) . ?
P2 C35 1.825(3) . ?
N1 C1 1.303(4) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N2 C1 1.329(4) . ?
N2 N3 1.384(4) . ?
N2 H2B 0.8600 . ?
N3 C2 1.277(5) . ?
N4 C21 1.346(5) . ?
N4 H4B 0.8600 . ?
N4 H4C 0.8600 . ?
N5 C21 1.304(5) . ?
N5 N6 1.414(4) . ?
N6 C22 1.293(5) . ?
C2 C3 1.478(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.382(5) . ?
C3 C8 1.410(5) . ?
C4 C5 1.384(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.384(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.378(5) . ?
C6 H6A 0.9300 . ?
C7 C8 1.403(5) . ?
C7 H7A 0.9300 . ?
C9 C14 1.378(5) . ?
C9 C10 1.381(6) . ?
C10 C11 1.346(6) . ?
C10 H10A 0.9300 . ?
C11 C12 1.405(7) . ?
C11 H11A 0.9300 . ?
C12 C13 1.395(8) . ?
C12 H12A 0.9300 . ?
C13 C14 1.372(6) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.380(5) . ?
C15 C20 1.406(6) . ?
C16 C17 1.384(6) . ?
C16 H16A 0.9300 . ?
C17 C18 1.369(6) . ?
C17 H17A 0.9300 . ?
C18 C19 1.370(8) . ?
C18 H18A 0.9300 . ?
C19 C20 1.382(7) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C22 C23 1.455(5) . ?
C22 H22A 0.9300 . ?
C23 C24 1.385(5) . ?
C23 C28 1.392(5) . ?
C24 C25 1.355(6) . ?
C24 H24A 0.9300 . ?
C25 C26 1.375(6) . ?
C25 H25A 0.9300 . ?
C26 C27 1.397(6) . ?
C26 H26A 0.9300 . ?
C27 C28 1.385(5) . ?
C27 H27A 0.9300 . ?
C29 C34 1.371(5) . ?
C29 C30 1.393(6) . ?
C30 C31 1.353(6) . ?
C30 H30A 0.9300 . ?
C31 C32 1.365(7) . ?
C31 H31A 0.9300 . ?
C32 C33 1.359(7) . ?
C32 H32A 0.9300 . ?
C33 C34 1.372(6) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C35 C40 1.383(5) . ?
C35 C36 1.388(5) . ?
C36 C37 1.400(6) . ?
C36 H36A 0.9300 . ?
C37 C38 1.364(7) . ?
C37 H37A 0.9300 . ?
C38 C39 1.352(6) . ?
C38 H38A 0.9300 . ?
C39 C40 1.398(5) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
B1 F2' 1.296(10) . ?
B1 F2 1.298(7) . ?
B1 F1 1.313(7) . ?
B1 F3' 1.360(10) . ?
B1 F3 1.378(10) . ?
B1 F4 1.447(12) . ?
B1 F4' 1.470(15) . ?
C41 O41 1.437(9) . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C41 H41A 0.9600 . ?
O41 H41D 0.8200 . ?
C43 O43 1.443(12) . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C43 H43D 0.9600 . ?
O43 H43A 0.8200 . ?
C42 O42 1.538(19) . ?
C42 C42 1.86(6) 2_765 ?
C42 H42G 0.9600 . ?
C42 H42H 0.9601 . ?
C42 H42B 0.9599 . ?
O42 H42A 0.8200 . ?
O42' C42' 1.539(14) . ?
O42' H42F 0.8200 . ?
C42' H42C 0.9600 . ?
C42' H42D 0.9600 . ?
C42' H42E 0.9600 . ?
O2W H4W 0.8501 . ?
O2W H3W 0.8499 . ?
O1W H1W 0.8500 . ?
O1W H2W 0.8501 . ?

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
N6 Ni1 S2 88.71(9) . . ?
N6 Ni1 P2 94.77(9) . . ?
S2 Ni1 P2 164.58(4) . . ?
N6 Ni1 S1 174.54(9) . . ?
S2 Ni1 S1 86.19(4) . . ?
P2 Ni1 S1 89.65(4) . . ?
C1 S1 Ni1 107.38(12) . . ?
C21 S2 Ni1 95.10(13) . . ?
O1 P1 C15 113.7(2) . . ?
O1 P1 C9 111.80(19) . . ?
C15 P1 C9 106.03(18) . . ?
O1 P1 C8 113.26(18) . . ?
C15 P1 C8 105.30(17) . . ?
C9 P1 C8 106.09(17) . . ?
C28 P2 C29 105.43(17) . . ?
C28 P2 C35 104.90(16) . . ?
C29 P2 C35 106.56(17) . . ?
C28 P2 Ni1 113.69(11) . . ?
C29 P2 Ni1 119.79(13) . . ?
C35 P2 Ni1 105.33(12) . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C1 N2 N3 118.7(3) . . ?
C1 N2 H2B 120.7 . . ?
N3 N2 H2B 120.7 . . ?
C2 N3 N2 114.9(3) . . ?
C21 N4 H4B 120.0 . . ?
C21 N4 H4C 120.0 . . ?
H4B N4 H4C 120.0 . . ?
C21 N5 N6 113.6(3) . . ?
C22 N6 N5 111.2(3) . . ?
C22 N6 Ni1 130.1(2) . . ?
N5 N6 Ni1 118.7(2) . . ?
N1 C1 N2 120.0(3) . . ?
N1 C1 S1 124.9(3) . . ?
N2 C1 S1 115.0(3) . . ?
N3 C2 C3 119.5(3) . . ?
N3 C2 H2A 120.2 . . ?
C3 C2 H2A 120.2 . . ?
C4 C3 C8 120.2(3) . . ?
C4 C3 C2 120.2(3) . . ?
C8 C3 C2 119.6(3) . . ?
C3 C4 C5 121.2(4) . . ?
C3 C4 H4A 119.4 . . ?
C5 C4 H4A 119.4 . . ?
C4 C5 C6 119.3(4) . . ?
C4 C5 H5A 120.3 . . ?
C6 C5 H5A 120.3 . . ?
C7 C6 C5 120.1(4) . . ?
C7 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C6 C7 C8 121.7(3) . . ?
C6 C7 H7A 119.2 . . ?
C8 C7 H7A 119.2 . . ?
C7 C8 C3 117.5(3) . . ?
C7 C8 P1 121.4(3) . . ?
C3 C8 P1 121.2(3) . . ?
C14 C9 C10 118.8(4) . . ?
C14 C9 P1 123.4(3) . . ?
C10 C9 P1 117.8(3) . . ?
C11 C10 C9 120.7(4) . . ?
C11 C10 H10A 119.6 . . ?
C9 C10 H10A 119.6 . . ?
C10 C11 C12 121.1(5) . . ?
C10 C11 H11A 119.4 . . ?
C12 C11 H11A 119.4 . . ?
C13 C12 C11 118.3(5) . . ?
C13 C12 H12A 120.8 . . ?
C11 C12 H12A 120.8 . . ?
C14 C13 C12 119.4(4) . . ?
C14 C13 H13A 120.3 . . ?
C12 C13 H13A 120.3 . . ?
C13 C14 C9 121.6(4) . . ?
C13 C14 H14A 119.2 . . ?
C9 C14 H14A 119.2 . . ?
C16 C15 C20 118.6(4) . . ?
C16 C15 P1 124.3(3) . . ?
C20 C15 P1 117.0(3) . . ?
C15 C16 C17 120.9(4) . . ?
C15 C16 H16A 119.6 . . ?
C17 C16 H16A 119.6 . . ?
C18 C17 C16 119.9(4) . . ?
C18 C17 H17A 120.1 . . ?
C16 C17 H17A 120.1 . . ?
C17 C18 C19 120.3(5) . . ?
C17 C18 H18A 119.8 . . ?
C19 C18 H18A 119.8 . . ?
C18 C19 C20 120.6(5) . . ?
C18 C19 H19A 119.7 . . ?
C20 C19 H19A 119.7 . . ?
C19 C20 C15 119.6(5) . . ?
C19 C20 H20A 120.2 . . ?
C15 C20 H20A 120.2 . . ?
N5 C21 N4 117.7(4) . . ?
N5 C21 S2 123.7(3) . . ?
N4 C21 S2 118.5(3) . . ?
N6 C22 C23 131.1(3) . . ?
N6 C22 H22A 114.4 . . ?
C23 C22 H22A 114.4 . . ?
C24 C23 C28 118.5(3) . . ?
C24 C23 C22 115.4(3) . . ?
C28 C23 C22 126.1(3) . . ?
C25 C24 C23 122.5(4) . . ?
C25 C24 H24A 118.7 . . ?
C23 C24 H24A 118.7 . . ?
C24 C25 C26 120.0(4) . . ?
C24 C25 H25A 120.0 . . ?
C26 C25 H25A 120.0 . . ?
C25 C26 C27 118.5(4) . . ?
C25 C26 H26A 120.7 . . ?
C27 C26 H26A 120.7 . . ?
C28 C27 C26 121.6(4) . . ?
C28 C27 H27A 119.2 . . ?
C26 C27 H27A 119.2 . . ?
C27 C28 C23 118.8(3) . . ?
C27 C28 P2 121.5(3) . . ?
C23 C28 P2 119.6(3) . . ?
C34 C29 C30 117.7(4) . . ?
C34 C29 P2 120.5(3) . . ?
C30 C29 P2 121.3(3) . . ?
C31 C30 C29 121.1(4) . . ?
C31 C30 H30A 119.5 . . ?
C29 C30 H30A 119.5 . . ?
C30 C31 C32 120.1(5) . . ?
C30 C31 H31A 119.9 . . ?
C32 C31 H31A 119.9 . . ?
C33 C32 C31 120.1(4) . . ?
C33 C32 H32A 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C32 C33 C34 120.1(5) . . ?
C32 C33 H33A 120.0 . . ?
C34 C33 H33A 120.0 . . ?
C29 C34 C33 120.9(4) . . ?
C29 C34 H34A 119.5 . . ?
C33 C34 H34A 119.5 . . ?
C40 C35 C36 119.3(3) . . ?
C40 C35 P2 119.1(3) . . ?
C36 C35 P2 121.7(3) . . ?
C35 C36 C37 119.1(4) . . ?
C35 C36 H36A 120.4 . . ?
C37 C36 H36A 120.4 . . ?
C38 C37 C36 120.8(4) . . ?
C38 C37 H37A 119.6 . . ?
C36 C37 H37A 119.6 . . ?
C39 C38 C37 120.4(4) . . ?
C39 C38 H38A 119.8 . . ?
C37 C38 H38A 119.8 . . ?
C38 C39 C40 120.2(4) . . ?
C38 C39 H39A 119.9 . . ?
C40 C39 H39A 119.9 . . ?
C35 C40 C39 120.2(4) . . ?
C35 C40 H40A 119.9 . . ?
C39 C40 H40A 119.9 . . ?
F2' B1 F2 124.1(7) . . ?
F2' B1 F1 120.2(6) . . ?
F2 B1 F1 115.4(5) . . ?
F2' B1 F3' 109.1(7) . . ?
F2 B1 F3' 41.4(4) . . ?
F1 B1 F3' 119.6(6) . . ?
F2' B1 F3 37.8(5) . . ?
F2 B1 F3 111.9(6) . . ?
F1 B1 F3 113.7(6) . . ?
F3' B1 F3 126.7(7) . . ?
F2' B1 F4 77.6(7) . . ?
F2 B1 F4 104.6(6) . . ?
F1 B1 F4 94.5(6) . . ?
F3' B1 F4 63.3(6) . . ?
F3 B1 F4 115.4(6) . . ?
F2' B1 F4' 105.0(8) . . ?
F2 B1 F4' 63.3(6) . . ?
F1 B1 F4' 95.0(7) . . ?
F3' B1 F4' 104.2(7) . . ?
F3 B1 F4' 68.4(7) . . ?
F4 B1 F4' 167.0(8) . . ?
C41 O41 H41D 109.5 . . ?
O43 C43 H43B 109.5 . . ?
O43 C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O43 C43 H43D 109.5 . . ?
H43B C43 H43D 109.5 . . ?
H43C C43 H43D 109.5 . . ?
C43 O43 H43A 109.5 . . ?
O42 C42 C42 166(5) . 2_765 ?
O42 C42 H42G 108.9 . . ?
C42 C42 H42G 77.8 2_765 . ?
O42 C42 H42H 109.1 . . ?
C42 C42 H42H 57.2 2_765 . ?
H42G C42 H42H 109.5 . . ?
O42 C42 H42B 110.5 . . ?
C42 C42 H42B 77.3 2_765 . ?
H42G C42 H42B 109.5 . . ?
H42H C42 H42B 109.5 . . ?
C42 O42 H42A 109.5 . . ?
C42' O42' H42F 109.5 . . ?
O42' C42' H42C 109.5 . . ?
O42' C42' H42D 109.5 . . ?
H42C C42' H42D 109.5 . . ?
O42' C42' H42E 109.5 . . ?
H42C C42' H42E 109.5 . . ?
H42D C42' H42E 109.5 . . ?
H4W O2W H3W 112.7 . . ?
H1W O1W H2W 102.3 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.098
_database_code_depnum_ccdc_archive 'CCDC 936191'
