# 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 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_4
_database_code_depnum_ccdc_archive 'CCDC 1945463'
_audit_update_record             
;
2020-05-12 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H32 Cl F6 Ni O P3 S2'
_chemical_formula_weight         845.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 '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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.0392(6)
_cell_length_b                   12.2336(6)
_cell_length_c                   27.2764(15)
_cell_angle_alpha                90
_cell_angle_beta                 96.775(6)
_cell_angle_gamma                90
_cell_volume                     3657.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19716
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.997
_cell_measurement_theta_min      3.345
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_unetI/netI     0.1408
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            19716
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_min         3.345
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5558
_reflns_number_total             10552
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL-2016/6, PLATON, WINGX (Ferrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         10552
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1729
_refine_ls_R_factor_gt           0.0900
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0796P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1804
_refine_ls_wR_factor_ref         0.2155
_refine_special_details          ?
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.35628(6) 0.31238(5) 0.64702(2) 0.02938(18) Uani 1 1 d . . . . .
O11 O 0.3738(3) 0.4214(3) 0.60053(13) 0.0369(9) Uani 1 1 d . . . . .
C12 C 0.4651(5) 0.4810(4) 0.5913(2) 0.0390(13) Uani 1 1 d . . . . .
C13 C 0.5821(5) 0.4740(4) 0.6167(2) 0.0439(14) Uani 1 1 d . . . . .
H13 H 0.639968 0.521605 0.606656 0.053 Uiso 1 1 calc R U . . .
C14 C 0.6222(5) 0.4039(4) 0.6554(2) 0.0395(13) Uani 1 1 d . . . . .
S15 S 0.54138(12) 0.30929(11) 0.68223(5) 0.0384(3) Uani 1 1 d . . . . .
S16 S 0.77620(14) 0.42162(14) 0.67866(8) 0.0604(5) Uani 1 1 d . . . . .
C17 C 0.8029(5) 0.3222(5) 0.7271(2) 0.0528(16) Uani 1 1 d . . . . .
H17A H 0.749395 0.336052 0.751708 0.079 Uiso 1 1 calc R U . . .
H17B H 0.886111 0.326967 0.741874 0.079 Uiso 1 1 calc R U . . .
H17C H 0.787562 0.250291 0.713675 0.079 Uiso 1 1 calc R U . . .
Cl24 Cl 0.32918(18) 0.81482(14) 0.43295(6) 0.0663(5) Uani 1 1 d . . . . .
C21 C 0.4343(5) 0.5640(5) 0.5520(2) 0.0396(13) Uani 1 1 d . . . . .
C22 C 0.3265(6) 0.5550(5) 0.5211(2) 0.0494(15) Uani 1 1 d . . . . .
H22 H 0.274564 0.496670 0.525042 0.059 Uiso 1 1 calc R U . . .
C23 C 0.2942(6) 0.6310(5) 0.4844(2) 0.0535(16) Uani 1 1 d . . . . .
H23 H 0.221649 0.623151 0.463575 0.064 Uiso 1 1 calc R U . . .
C24 C 0.3702(6) 0.7185(5) 0.4788(2) 0.0456(15) Uani 1 1 d . . . . .
C25 C 0.4782(6) 0.7281(5) 0.5084(2) 0.0479(15) Uani 1 1 d . . . . .
H25 H 0.530240 0.786085 0.503860 0.057 Uiso 1 1 calc R U . . .
C26 C 0.5107(6) 0.6527(5) 0.5450(2) 0.0480(15) Uani 1 1 d . . . . .
H26 H 0.584031 0.660559 0.565259 0.058 Uiso 1 1 calc R U . . .
C31 C 0.4235(5) 0.1507(4) 0.74677(17) 0.0299(11) Uani 1 1 d . . . . .
C32 C 0.5167(5) 0.0748(4) 0.7472(2) 0.0370(12) Uani 1 1 d . . . . .
H32 H 0.517682 0.025641 0.721217 0.044 Uiso 1 1 calc R U . . .
C33 C 0.6077(5) 0.0724(5) 0.7862(2) 0.0434(14) Uani 1 1 d . . . . .
H33 H 0.670091 0.021351 0.786190 0.052 Uiso 1 1 calc R U . . .
C34 C 0.6088(6) 0.1435(5) 0.8250(2) 0.0464(15) Uani 1 1 d . . . . .
H34 H 0.671481 0.141052 0.850932 0.056 Uiso 1 1 calc R U . . .
C35 C 0.5156(6) 0.2188(5) 0.8252(2) 0.0540(17) Uani 1 1 d . . . . .
H35 H 0.514840 0.266562 0.851656 0.065 Uiso 1 1 calc R U . . .
C36 C 0.4244(6) 0.2236(5) 0.7867(2) 0.0452(14) Uani 1 1 d . . . . .
H36 H 0.362684 0.275354 0.786867 0.054 Uiso 1 1 calc R U . . .
C41 C 0.3098(5) 0.0546(4) 0.65398(18) 0.0303(11) Uani 1 1 d . . . . .
C42 C 0.3935(6) 0.0443(4) 0.6192(2) 0.0444(14) Uani 1 1 d . . . . .
H42 H 0.453757 0.096780 0.617368 0.053 Uiso 1 1 calc R U . . .
C43 C 0.3854(7) -0.0455(5) 0.5873(2) 0.0553(18) Uani 1 1 d . . . . .
H43 H 0.441293 -0.053477 0.564569 0.066 Uiso 1 1 calc R U . . .
C44 C 0.2961(6) -0.1211(5) 0.5894(2) 0.0534(17) Uani 1 1 d . . . . .
H44 H 0.290282 -0.179894 0.567571 0.064 Uiso 1 1 calc R U . . .
C45 C 0.2140(6) -0.1117(5) 0.6234(2) 0.0485(16) Uani 1 1 d . . . . .
H45 H 0.153474 -0.164124 0.624700 0.058 Uiso 1 1 calc R U . . .
C46 C 0.2214(5) -0.0244(4) 0.65576(19) 0.0347(12) Uani 1 1 d . . . . .
H46 H 0.166290 -0.018840 0.678921 0.042 Uiso 1 1 calc R U . . .
C51 C 0.1206(5) 0.2428(4) 0.56217(18) 0.0306(11) Uani 1 1 d . . . . .
C52 C 0.2084(6) 0.2293(4) 0.53080(19) 0.0412(13) Uani 1 1 d . . . . .
H52 H 0.286453 0.256959 0.539545 0.049 Uiso 1 1 calc R U . . .
C53 C 0.1814(7) 0.1746(5) 0.4860(2) 0.0516(16) Uani 1 1 d . . . . .
H53 H 0.240874 0.166187 0.464855 0.062 Uiso 1 1 calc R U . . .
C54 C 0.0660(7) 0.1330(4) 0.4734(2) 0.0503(17) Uani 1 1 d . . . . .
H54 H 0.048206 0.094943 0.443937 0.060 Uiso 1 1 calc R U . . .
C55 C -0.0228(6) 0.1470(5) 0.5039(2) 0.0482(16) Uani 1 1 d . . . . .
H55 H -0.101051 0.120187 0.494802 0.058 Uiso 1 1 calc R U . . .
C56 C 0.0045(5) 0.2017(4) 0.5486(2) 0.0383(13) Uani 1 1 d . . . . .
H56 H -0.055508 0.210716 0.569427 0.046 Uiso 1 1 calc R U . . .
C61 C 0.0846(4) 0.4393(4) 0.61922(18) 0.0293(11) Uani 1 1 d . . . . .
C62 C 0.0798(5) 0.4967(4) 0.66262(19) 0.0335(12) Uani 1 1 d . . . . .
H62 H 0.113235 0.466533 0.692478 0.040 Uiso 1 1 calc R U . . .
C63 C 0.0253(5) 0.5996(4) 0.6620(2) 0.0370(13) Uani 1 1 d . . . . .
H63 H 0.023274 0.638289 0.691181 0.044 Uiso 1 1 calc R U . . .
C64 C -0.0256(6) 0.6436(4) 0.6177(2) 0.0444(15) Uani 1 1 d . . . . .
H64 H -0.064222 0.711244 0.617229 0.053 Uiso 1 1 calc R U . . .
C65 C -0.0197(6) 0.5881(4) 0.5741(2) 0.0501(16) Uani 1 1 d . . . . .
H65 H -0.052402 0.618928 0.544317 0.060 Uiso 1 1 calc R U . . .
C66 C 0.0356(6) 0.4856(4) 0.5749(2) 0.0419(14) Uani 1 1 d . . . . .
H66 H 0.039671 0.448013 0.545455 0.050 Uiso 1 1 calc R U . . .
P1 P 0.31771(12) 0.17538(10) 0.69240(5) 0.0278(3) Uani 1 1 d . . . . .
C2 C 0.1665(4) 0.1946(4) 0.71128(17) 0.0299(11) Uani 1 1 d . . . . .
H2A H 0.139472 0.127902 0.725861 0.036 Uiso 1 1 calc R U . . .
H2B H 0.168170 0.252564 0.735617 0.036 Uiso 1 1 calc R U . . .
C3 C 0.0790(4) 0.2248(4) 0.66511(19) 0.0330(12) Uani 1 1 d . . . . .
H3A H 0.010937 0.266412 0.674806 0.040 Uiso 1 1 calc R U . . .
H3B H 0.047014 0.158653 0.648799 0.040 Uiso 1 1 calc R U . . .
P4 P 0.15885(12) 0.30619(10) 0.62208(5) 0.0278(3) Uani 1 1 d . . . . .
P2 P 0.15801(14) 0.46144(11) 0.82512(5) 0.0341(3) Uani 1 1 d . . . . .
F71 F 0.0643(4) 0.3649(4) 0.81392(18) 0.0997(16) Uani 1 1 d . . . . .
F72 F 0.2411(4) 0.3836(3) 0.86101(13) 0.0760(13) Uani 1 1 d . . . . .
F73 F 0.2262(3) 0.4245(3) 0.77952(12) 0.0562(10) Uani 1 1 d . . . . .
F74 F 0.2497(5) 0.5568(4) 0.83516(16) 0.1081(19) Uani 1 1 d . . . . .
F75 F 0.0712(4) 0.5365(3) 0.78847(13) 0.0824(14) Uani 1 1 d . . . . .
F76 F 0.0891(4) 0.4992(4) 0.86951(13) 0.0866(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O11 1.866(4) . ?
Ni1 S15 2.1531(15) . ?
Ni1 P1 2.1557(14) . ?
Ni1 P4 2.2065(15) . ?
O11 C12 1.293(6) . ?
C12 C13 1.395(8) . ?
C12 C21 1.485(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.391(8) . ?
C14 S15 1.681(6) . ?
C14 S16 1.756(5) . ?
S16 C17 1.795(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
Cl24 C24 1.739(6) . ?
C21 C22 1.380(8) . ?
C21 C26 1.401(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.382(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.380(8) . ?
C24 C25 1.364(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.375(8) . ?
C26 H26 0.9300 . ?
C31 C32 1.385(7) . ?
C31 C36 1.406(7) . ?
C31 P1 1.801(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.375(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.368(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.382(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.368(8) . ?
C36 H36 0.9300 . ?
C41 C42 1.407(7) . ?
C41 C46 1.378(7) . ?
C41 P1 1.808(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.397(8) . ?
C43 H43 0.9300 . ?
C43 C44 1.358(9) . ?
C44 H44 0.9300 . ?
C44 C45 1.378(9) . ?
C45 H45 0.9300 . ?
C45 C46 1.381(7) . ?
C46 H46 0.9300 . ?
C51 C52 1.376(7) . ?
C51 C56 1.386(7) . ?
C51 P4 1.813(5) . ?
C52 H52 0.9300 . ?
C52 C53 1.393(8) . ?
C53 H53 0.9300 . ?
C53 C54 1.378(9) . ?
C54 H54 0.9300 . ?
C54 C55 1.369(9) . ?
C55 H55 0.9300 . ?
C55 C56 1.391(7) . ?
C56 H56 0.9300 . ?
C61 C62 1.383(7) . ?
C61 C66 1.387(7) . ?
C61 P4 1.820(5) . ?
C62 H62 0.9300 . ?
C62 C63 1.394(7) . ?
C63 H63 0.9300 . ?
C63 C64 1.381(7) . ?
C64 H64 0.9300 . ?
C64 C65 1.376(7) . ?
C65 H65 0.9300 . ?
C65 C66 1.395(7) . ?
C66 H66 0.9300 . ?
P1 C2 1.819(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.539(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 P4 1.841(5) . ?
P2 F71 1.576(4) . ?
P2 F72 1.579(4) . ?
P2 F73 1.593(3) . ?
P2 F74 1.547(4) . ?
P2 F75 1.592(4) . ?
P2 F76 1.573(4) . ?

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
O11 Ni1 S15 98.44(12) . . ?
O11 Ni1 P1 171.59(12) . . ?
O11 Ni1 P4 89.58(12) . . ?
S15 Ni1 P1 88.37(6) . . ?
S15 Ni1 P4 171.04(6) . . ?
P1 Ni1 P4 84.01(5) . . ?
C12 O11 Ni1 133.0(4) . . ?
O11 C12 C13 124.4(5) . . ?
O11 C12 C21 114.1(5) . . ?
C13 C12 C21 121.4(5) . . ?
C12 C13 H13 116.2 . . ?
C14 C13 C12 127.5(5) . . ?
C14 C13 H13 116.2 . . ?
C13 C14 S15 128.1(4) . . ?
C13 C14 S16 113.9(4) . . ?
S15 C14 S16 118.0(3) . . ?
C14 S15 Ni1 108.6(2) . . ?
C14 S16 C17 104.5(3) . . ?
S16 C17 H17A 109.5 . . ?
S16 C17 H17B 109.5 . . ?
S16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C21 C12 119.6(5) . . ?
C22 C21 C26 117.9(5) . . ?
C26 C21 C12 122.5(5) . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.4(6) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.5(6) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 Cl24 119.7(5) . . ?
C25 C24 Cl24 120.2(5) . . ?
C25 C24 C23 120.1(6) . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(6) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.6(6) . . ?
C25 C26 H26 119.7 . . ?
C32 C31 C36 118.8(5) . . ?
C32 C31 P1 121.9(4) . . ?
C36 C31 P1 118.4(4) . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.6(5) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.6(5) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 H34 120.4 . . ?
C33 C34 C35 119.2(5) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.5(5) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 H36 119.9 . . ?
C35 C36 C31 120.3(5) . . ?
C35 C36 H36 119.9 . . ?
C42 C41 P1 118.3(4) . . ?
C46 C41 C42 119.0(5) . . ?
C46 C41 P1 122.6(4) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 C41 119.4(6) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.2(6) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.6(6) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.1(6) . . ?
C46 C45 H45 119.9 . . ?
C41 C46 C45 120.6(5) . . ?
C41 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C52 C51 C56 119.1(5) . . ?
C52 C51 P4 120.4(4) . . ?
C56 C51 P4 120.4(4) . . ?
C51 C52 H52 119.7 . . ?
C51 C52 C53 120.6(6) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 120.3 . . ?
C54 C53 C52 119.5(6) . . ?
C54 C53 H53 120.3 . . ?
C53 C54 H54 119.7 . . ?
C55 C54 C53 120.6(5) . . ?
C55 C54 H54 119.7 . . ?
C54 C55 H55 120.2 . . ?
C54 C55 C56 119.7(6) . . ?
C56 C55 H55 120.2 . . ?
C51 C56 H56 119.8 . . ?
C55 C56 C51 120.5(6) . . ?
C55 C56 H56 119.8 . . ?
C62 C61 C66 119.3(5) . . ?
C62 C61 P4 118.7(4) . . ?
C66 C61 P4 122.0(4) . . ?
C61 C62 H62 119.7 . . ?
C61 C62 C63 120.5(5) . . ?
C63 C62 H62 119.7 . . ?
C62 C63 H63 120.2 . . ?
C64 C63 C62 119.6(5) . . ?
C64 C63 H63 120.2 . . ?
C63 C64 H64 119.8 . . ?
C65 C64 C63 120.4(5) . . ?
C65 C64 H64 119.8 . . ?
C64 C65 H65 120.1 . . ?
C64 C65 C66 119.8(5) . . ?
C66 C65 H65 120.1 . . ?
C61 C66 H66 119.8 . . ?
C65 C66 C61 120.3(5) . . ?
C65 C66 H66 119.8 . . ?
C31 P1 Ni1 116.76(17) . . ?
C31 P1 C41 108.8(2) . . ?
C31 P1 C2 108.4(2) . . ?
C41 P1 Ni1 107.57(17) . . ?
C41 P1 C2 106.6(2) . . ?
C2 P1 Ni1 108.18(16) . . ?
P1 C2 H2A 110.1 . . ?
P1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
C3 C2 P1 107.9(3) . . ?
C3 C2 H2A 110.1 . . ?
C3 C2 H2B 110.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 P4 110.5(3) . . ?
H3A C3 H3B 108.1 . . ?
P4 C3 H3A 109.5 . . ?
P4 C3 H3B 109.5 . . ?
C51 P4 Ni1 114.13(18) . . ?
C61 P4 Ni1 113.94(16) . . ?
C61 P4 C51 106.8(2) . . ?
C61 P4 C3 105.3(2) . . ?
C3 P4 Ni1 110.58(16) . . ?
C3 P4 C51 105.4(2) . . ?
F71 P2 F73 89.8(3) . . ?
F71 P2 F75 88.7(3) . . ?
F72 P2 F71 89.3(3) . . ?
F72 P2 F73 91.1(2) . . ?
F72 P2 F75 178.1(3) . . ?
F74 P2 F71 179.0(3) . . ?
F74 P2 F72 91.4(3) . . ?
F74 P2 F73 89.6(2) . . ?
F74 P2 F75 90.5(3) . . ?
F74 P2 F76 90.5(3) . . ?
F75 P2 F73 88.74(19) . . ?
F76 P2 F71 90.2(3) . . ?
F76 P2 F72 89.9(2) . . ?
F76 P2 F73 179.0(2) . . ?
F76 P2 F75 90.2(2) . . ?

####################################################################### 
# 
# 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 1966677'
_audit_update_record             
;
2020-05-08 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H35 F6 Ni O2 P3 S2'
_chemical_formula_weight         841.39

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.9357(4)
_cell_length_b                   12.1613(5)
_cell_length_c                   28.0623(12)
_cell_angle_alpha                90
_cell_angle_beta                 98.9310(10)
_cell_angle_gamma                90
_cell_volume                     3686.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    53139
_cell_measurement_theta_min      2.707
_cell_measurement_theta_max      28.377

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.834
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest SCM diffactomer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53139
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.707
_diffrn_reflns_theta_max         28.377
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9207
_reflns_number_gt                7110
_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.
 
 _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    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL-2016/6, PLATON, WINGX (Ferrugia, 2012)'
_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)+(0.0126P)²+15.7389P] 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         9207
_refine_ls_number_parameters     462
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0649
_refine_ls_wR_factor_ref         0.1242
_refine_ls_wR_factor_gt          0.1120
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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_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 0.35478(4) 0.28310(4) 0.64643(2) 0.01484(10) Uani 1 1 d . . . . .
O11 O 0.3739(2) 0.3916(2) 0.60115(9) 0.0217(5) Uani 1 1 d . . . . .
C12 C 0.4662(3) 0.4503(3) 0.59344(13) 0.0227(8) Uani 1 1 d . . . . .
C13 C 0.5873(3) 0.4403(3) 0.61829(15) 0.0256(8) Uani 1 1 d . . . . .
H13 H 0.647061 0.485240 0.608102 0.031 Uiso 1 1 calc R U . . .
C14 C 0.6266(3) 0.3704(3) 0.65640(14) 0.0221(7) Uani 1 1 d . . . . .
S15 S 0.54322(7) 0.27532(7) 0.68197(3) 0.01899(18) Uani 1 1 d . . . . .
S16 S 0.78259(9) 0.38566(9) 0.68129(4) 0.0338(3) Uani 1 1 d . . . . .
C17 C 0.8096(3) 0.2869(4) 0.72939(15) 0.0312(9) Uani 1 1 d . . . . .
H17A H 0.752153 0.299226 0.751476 0.047 Uiso 1 1 calc R U . . .
H17B H 0.892634 0.294786 0.746107 0.047 Uiso 1 1 calc R U . . .
H17C H 0.798400 0.214055 0.716308 0.047 Uiso 1 1 calc R U . . .
C21 C 0.4349(3) 0.5353(3) 0.55533(14) 0.0246(8) Uani 1 1 d . . . . .
C22 C 0.3194(4) 0.5298(3) 0.52552(15) 0.0299(9) Uani 1 1 d . . . . .
H22 H 0.266582 0.471463 0.529104 0.036 Uiso 1 1 calc R U . . .
C23 C 0.2824(4) 0.6089(4) 0.49104(16) 0.0336(9) Uani 1 1 d . . . . .
H23 H 0.205525 0.603682 0.471616 0.040 Uiso 1 1 calc R U . . .
C24 C 0.3603(4) 0.6960(3) 0.48555(14) 0.0288(9) Uani 1 1 d . . . . .
C25 C 0.4751(4) 0.7042(3) 0.51368(14) 0.0286(9) Uani 1 1 d . . . . .
H25 H 0.527636 0.762498 0.509762 0.034 Uiso 1 1 calc R U . . .
C26 C 0.5113(4) 0.6217(3) 0.54869(14) 0.0279(8) Uani 1 1 d . . . . .
H26 H 0.588850 0.626132 0.567660 0.033 Uiso 1 1 calc R U . . .
O27 O 0.3137(3) 0.7719(2) 0.45128(11) 0.0370(7) Uani 1 1 d . . . . .
C28 C 0.3912(5) 0.8587(4) 0.44208(18) 0.0453(12) Uani 1 1 d . . . . .
H28A H 0.413380 0.901467 0.470883 0.068 Uiso 1 1 calc R U . . .
H28B H 0.348576 0.904544 0.416996 0.068 Uiso 1 1 calc R U . . .
H28C H 0.464750 0.829556 0.432056 0.068 Uiso 1 1 calc R U . . .
C31 C 0.4179(3) 0.1217(3) 0.74535(12) 0.0158(6) Uani 1 1 d . . . . .
C32 C 0.5115(3) 0.0450(3) 0.74646(13) 0.0211(7) Uani 1 1 d . . . . .
H32 H 0.512354 -0.002779 0.720622 0.025 Uiso 1 1 calc R U . . .
C33 C 0.6042(3) 0.0393(3) 0.78614(14) 0.0249(8) Uani 1 1 d . . . . .
H33 H 0.667546 -0.011918 0.786644 0.030 Uiso 1 1 calc R U . . .
C34 C 0.6031(4) 0.1086(3) 0.82474(13) 0.0271(8) Uani 1 1 d . . . . .
H34 H 0.666384 0.105370 0.850998 0.032 Uiso 1 1 calc R U . . .
C35 C 0.5077(4) 0.1829(4) 0.82431(14) 0.0331(10) Uani 1 1 d . . . . .
H35 H 0.505766 0.228355 0.850820 0.040 Uiso 1 1 calc R U . . .
C36 C 0.4152(4) 0.1905(3) 0.78500(13) 0.0276(9) Uani 1 1 d . . . . .
H36 H 0.351426 0.241202 0.784916 0.033 Uiso 1 1 calc R U . . .
C41 C 0.3013(3) 0.0237(3) 0.65498(12) 0.0173(7) Uani 1 1 d . . . . .
C42 C 0.3848(4) 0.0082(3) 0.62323(15) 0.0328(10) Uani 1 1 d . . . . .
H42 H 0.445257 0.060932 0.620937 0.039 Uiso 1 1 calc R U . . .
C43 C 0.3789(5) -0.0855(4) 0.59485(16) 0.0409(11) Uani 1 1 d . . . . .
H43 H 0.435578 -0.095754 0.573729 0.049 Uiso 1 1 calc R U . . .
C44 C 0.2892(4) -0.1634(3) 0.59790(14) 0.0324(9) Uani 1 1 d . . . . .
H44 H 0.284586 -0.225703 0.578481 0.039 Uiso 1 1 calc R U . . .
C45 C 0.2065(4) -0.1494(3) 0.62953(15) 0.0314(9) Uani 1 1 d . . . . .
H45 H 0.146508 -0.202553 0.631717 0.038 Uiso 1 1 calc R U . . .
C46 C 0.2123(3) -0.0562(3) 0.65822(14) 0.0240(8) Uani 1 1 d . . . . .
H46 H 0.156420 -0.047145 0.679726 0.029 Uiso 1 1 calc R U . . .
C51 C 0.1119(3) 0.2265(3) 0.56001(12) 0.0195(7) Uani 1 1 d . . . . .
C52 C 0.1998(4) 0.2142(3) 0.52946(14) 0.0266(8) Uani 1 1 d . . . . .
H52 H 0.280835 0.237169 0.539411 0.032 Uiso 1 1 calc R U . . .
C53 C 0.1665(4) 0.1675(4) 0.48405(15) 0.0355(10) Uani 1 1 d . . . . .
H53 H 0.225283 0.159159 0.463685 0.043 Uiso 1 1 calc R U . . .
C54 C 0.0462(4) 0.1336(3) 0.46920(15) 0.0376(11) Uani 1 1 d . . . . .
H54 H 0.024012 0.102351 0.438839 0.045 Uiso 1 1 calc R U . . .
C55 C -0.0413(4) 0.1461(3) 0.49936(15) 0.0329(9) Uani 1 1 d . . . . .
H55 H -0.122106 0.122660 0.489298 0.039 Uiso 1 1 calc R U . . .
C56 C -0.0094(4) 0.1931(3) 0.54444(14) 0.0286(9) Uani 1 1 d . . . . .
H56 H -0.069106 0.202437 0.564360 0.034 Uiso 1 1 calc R U . . .
C61 C 0.0836(3) 0.4187(3) 0.61863(13) 0.0189(7) Uani 1 1 d . . . . .
C62 C 0.0752(3) 0.4717(3) 0.66215(13) 0.0198(7) Uani 1 1 d . . . . .
H62 H 0.107065 0.437995 0.691180 0.024 Uiso 1 1 calc R U . . .
C63 C 0.0198(3) 0.5743(3) 0.66245(15) 0.0255(8) Uani 1 1 d . . . . .
H63 H 0.014754 0.609153 0.691573 0.031 Uiso 1 1 calc R U . . .
C64 C -0.0279(4) 0.6245(3) 0.61946(15) 0.0286(9) Uani 1 1 d . . . . .
H64 H -0.066889 0.692368 0.619609 0.034 Uiso 1 1 calc R U . . .
C65 C -0.0176(4) 0.5739(3) 0.57622(15) 0.0321(9) Uani 1 1 d . . . . .
H65 H -0.047609 0.608808 0.547287 0.039 Uiso 1 1 calc R U . . .
C66 C 0.0376(4) 0.4704(3) 0.57574(14) 0.0273(8) Uani 1 1 d . . . . .
H66 H 0.043395 0.436233 0.546522 0.033 Uiso 1 1 calc R U . . .
P1 P 0.31149(8) 0.14814(7) 0.69084(3) 0.01398(17) Uani 1 1 d . . . . .
C2 C 0.1579(3) 0.1730(3) 0.70619(13) 0.0194(7) Uani 1 1 d . . . . .
H2A H 0.128961 0.108397 0.721395 0.023 Uiso 1 1 calc R U . . .
H2B H 0.160312 0.234272 0.728430 0.023 Uiso 1 1 calc R U . . .
C3 C 0.0713(3) 0.1990(3) 0.65926(13) 0.0187(7) Uani 1 1 d . . . . .
H3A H -0.000629 0.238677 0.666405 0.022 Uiso 1 1 calc R U . . .
H3B H 0.043280 0.131222 0.642927 0.022 Uiso 1 1 calc R U . . .
P4 P 0.15445(8) 0.28336(7) 0.61988(3) 0.01581(17) Uani 1 1 d . . . . .
P7 P 0.16712(9) 0.43579(8) 0.82461(3) 0.02054(19) Uani 1 1 d . . . . .
F71 F 0.0723(3) 0.3384(3) 0.81554(13) 0.0872(14) Uani 1 1 d . . . . .
F72 F 0.2609(2) 0.3608(2) 0.85909(9) 0.0455(7) Uani 1 1 d . . . . .
F73 F 0.2262(3) 0.3997(2) 0.77877(9) 0.0475(7) Uani 1 1 d . . . . .
F74 F 0.2631(3) 0.5342(3) 0.83243(11) 0.0717(11) Uani 1 1 d . . . . .
F75 F 0.0724(3) 0.5118(3) 0.78966(10) 0.0520(8) Uani 1 1 d . . . . .
F76 F 0.1076(3) 0.4745(3) 0.86955(11) 0.0807(13) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O11 1.866(2) . ?
Ni1 S15 2.1476(9) . ?
Ni1 P1 2.1573(9) . ?
Ni1 P4 2.2017(9) . ?
O11 C12 1.282(4) . ?
C12 C13 1.403(5) . ?
C12 C21 1.489(5) . ?
C13 C14 1.382(5) . ?
C13 H13 0.9300 . ?
C14 S15 1.699(4) . ?
C14 S16 1.750(4) . ?
S16 C17 1.796(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C21 C26 1.372(5) . ?
C21 C22 1.405(5) . ?
C22 C23 1.380(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.383(6) . ?
C23 H23 0.9300 . ?
C24 O27 1.372(5) . ?
C24 C25 1.379(6) . ?
C25 C26 1.417(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
O27 C28 1.403(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C31 C32 1.383(5) . ?
C31 C36 1.396(5) . ?
C31 P1 1.801(3) . ?
C32 C33 1.386(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.374(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.379(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.380(5) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C41 C42 1.385(5) . ?
C41 C46 1.388(5) . ?
C41 P1 1.811(3) . ?
C42 C43 1.386(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.376(6) . ?
C43 H43 0.9300 . ?
C44 C45 1.372(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.386(5) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C51 C52 1.392(5) . ?
C51 C56 1.391(5) . ?
C51 P4 1.810(3) . ?
C52 C53 1.391(5) . ?
C52 H52 0.9300 . ?
C53 C54 1.380(6) . ?
C53 H53 0.9300 . ?
C54 C55 1.380(6) . ?
C54 H54 0.9300 . ?
C55 C56 1.383(5) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C61 C66 1.381(5) . ?
C61 C62 1.397(5) . ?
C61 P4 1.817(4) . ?
C62 C63 1.387(5) . ?
C62 H62 0.9300 . ?
C63 C64 1.380(6) . ?
C63 H63 0.9300 . ?
C64 C65 1.380(6) . ?
C64 H64 0.9300 . ?
C65 C66 1.397(5) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
P1 C2 1.823(3) . ?
C2 C3 1.531(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 P4 1.847(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
P7 F71 1.569(3) . ?
P7 F76 1.578(3) . ?
P7 F72 1.585(2) . ?
P7 F74 1.584(3) . ?
P7 F73 1.588(3) . ?
P7 F75 1.605(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
O11 Ni1 S15 98.43(8) . . ?
O11 Ni1 P1 171.56(8) . . ?
S15 Ni1 P1 88.80(4) . . ?
O11 Ni1 P4 88.81(8) . . ?
S15 Ni1 P4 171.82(4) . . ?
P1 Ni1 P4 84.29(4) . . ?
C12 O11 Ni1 133.1(2) . . ?
O11 C12 C13 125.1(3) . . ?
O11 C12 C21 114.2(3) . . ?
C13 C12 C21 120.7(3) . . ?
C14 C13 C12 126.4(3) . . ?
C14 C13 H13 116.8 . . ?
C12 C13 H13 116.8 . . ?
C13 C14 S15 128.5(3) . . ?
C13 C14 S16 114.2(3) . . ?
S15 C14 S16 117.2(2) . . ?
C14 S15 Ni1 108.26(13) . . ?
C14 S16 C17 105.38(18) . . ?
S16 C17 H17A 109.5 . . ?
S16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
S16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C26 C21 C22 117.8(4) . . ?
C26 C21 C12 123.5(4) . . ?
C22 C21 C12 118.6(3) . . ?
C23 C22 C21 121.5(4) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C22 C23 C24 119.6(4) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
O27 C24 C23 115.1(4) . . ?
O27 C24 C25 124.0(4) . . ?
C23 C24 C25 120.9(4) . . ?
C24 C25 C26 118.5(4) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
C21 C26 C25 121.7(4) . . ?
C21 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C24 O27 C28 117.8(3) . . ?
O27 C28 H28A 109.5 . . ?
O27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C32 C31 C36 119.6(3) . . ?
C32 C31 P1 121.2(3) . . ?
C36 C31 P1 118.6(3) . . ?
C31 C32 C33 119.9(3) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C34 C33 C32 120.5(3) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 119.6(3) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C35 C36 120.8(4) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C31 119.5(4) . . ?
C35 C36 H36 120.2 . . ?
C31 C36 H36 120.2 . . ?
C42 C41 C46 119.1(3) . . ?
C42 C41 P1 118.8(3) . . ?
C46 C41 P1 122.1(3) . . ?
C43 C42 C41 120.3(4) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C42 120.0(4) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.2(4) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C46 120.1(4) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 120.3(4) . . ?
C45 C46 H46 119.9 . . ?
C41 C46 H46 119.9 . . ?
C52 C51 C56 119.4(3) . . ?
C52 C51 P4 120.7(3) . . ?
C56 C51 P4 119.9(3) . . ?
C53 C52 C51 120.0(4) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C54 C53 C52 120.0(4) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 120.0(4) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 C56 120.4(4) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C51 120.0(4) . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?
C66 C61 C62 119.2(3) . . ?
C66 C61 P4 121.7(3) . . ?
C62 C61 P4 119.1(3) . . ?
C63 C62 C61 120.5(3) . . ?
C63 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C64 C63 C62 119.9(4) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C63 C64 C65 120.0(4) . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 C66 120.3(4) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C61 C66 C65 120.1(4) . . ?
C61 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C31 P1 C41 107.40(16) . . ?
C31 P1 C2 109.03(16) . . ?
C41 P1 C2 106.86(16) . . ?
C31 P1 Ni1 117.10(11) . . ?
C41 P1 Ni1 108.35(12) . . ?
C2 P1 Ni1 107.66(12) . . ?
C3 C2 P1 107.5(2) . . ?
C3 C2 H2A 110.2 . . ?
P1 C2 H2A 110.2 . . ?
C3 C2 H2B 110.2 . . ?
P1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
C2 C3 P4 109.5(2) . . ?
C2 C3 H3A 109.8 . . ?
P4 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
P4 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
C51 P4 C61 106.29(16) . . ?
C51 P4 C3 105.30(17) . . ?
C61 P4 C3 105.46(16) . . ?
C51 P4 Ni1 114.38(12) . . ?
C61 P4 Ni1 113.99(11) . . ?
C3 P4 Ni1 110.67(11) . . ?
F71 P7 F76 90.6(2) . . ?
F71 P7 F72 90.77(18) . . ?
F76 P7 F72 89.54(15) . . ?
F71 P7 F74 178.6(2) . . ?
F76 P7 F74 90.6(2) . . ?
F72 P7 F74 89.88(18) . . ?
F71 P7 F73 90.1(2) . . ?
F76 P7 F73 178.56(18) . . ?
F72 P7 F73 91.70(14) . . ?
F74 P7 F73 88.67(18) . . ?
F71 P7 F75 89.32(18) . . ?
F76 P7 F75 90.52(15) . . ?
F72 P7 F75 179.9(2) . . ?
F74 P7 F75 90.03(18) . . ?
F73 P7 F75 88.24(14) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C17 H17B F71 0.96 2.60 3.512(5) 159.2 1_655
C17 H17C F74 0.96 2.61 3.558(5) 168.7 2_646
C28 H28B F74 0.96 2.52 3.433(6) 158.0 4_575
C36 H36 F73 0.93 2.36 3.265(5) 165.8 .
C52 H52 O11 0.93 2.65 3.337(5) 131.4 .
C56 H56 O27 0.93 2.66 3.375(5) 134.2 3_566
C62 H62 F73 0.93 2.64 3.539(4) 163.2 .
C2 H2A F75 0.97 2.47 3.207(4) 132.4 2_546
C2 H2B F73 0.97 2.50 3.441(5) 163.5 .
C3 H3B F76 0.97 2.51 3.383(5) 149.8 2_546

_refine_diff_density_max         0.886
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.102

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1945464'
_audit_update_record             
;
2019-08-05 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H35 F6 Ni O P3 S2'
_chemical_formula_weight         861.42

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'
Br Br -0.2901 2.4595 '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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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                   11.1751(6)
_cell_length_b                   12.1847(6)
_cell_length_c                   28.1335(15)
_cell_angle_alpha                90
_cell_angle_beta                 100.960(6)
_cell_angle_gamma                90
_cell_volume                     3760.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    23604
_cell_measurement_theta_min      3.564
_cell_measurement_theta_max      30.00

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_F_000             1768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.818
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            23604
_diffrn_reflns_av_unetI/netI     0.0841
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.564
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             10822
_reflns_number_gt                8004
_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.
 
 _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       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL-2016/6, PLATON, WINGX (Ferrugia, 2012)'

_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)+(0.0366P)²+0.1199P] 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         10822
_refine_ls_number_parameters     479
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1252
_refine_ls_wR_factor_gt          0.1130
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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_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 0.34862(3) 0.27485(3) 0.64743(2) 0.01806(9) Uani 1 1 d . . . . .
O11 O 0.36471(18) 0.38358(16) 0.60214(7) 0.0237(4) Uani 1 1 d . . . . .
C12 C 0.4555(3) 0.4415(2) 0.59603(10) 0.0265(6) Uani 1 1 d . . . . .
C13 C 0.5735(3) 0.4336(3) 0.62203(11) 0.0303(7) Uani 1 1 d . . . . .
H13 H 0.630362 0.482204 0.613748 0.036 Uiso 1 1 calc R U . . .
C14 C 0.6154(3) 0.3605(2) 0.65911(10) 0.0259(6) Uani 1 1 d . . . . .
S15 S 0.53617(7) 0.26296(6) 0.68242(2) 0.02442(16) Uani 1 1 d . . . . .
S16 S 0.77088(8) 0.37250(8) 0.68382(3) 0.0394(2) Uani 1 1 d . . . . .
C17 C 0.8028(3) 0.2642(3) 0.72772(11) 0.0346(7) Uani 1 1 d . . . . .
H17A H 0.748998 0.270277 0.750452 0.052 Uiso 1 1 calc R U . . .
H17B H 0.885710 0.269813 0.744571 0.052 Uiso 1 1 calc R U . . .
H17C H 0.790619 0.194474 0.711598 0.052 Uiso 1 1 calc R U . . .
C21 C 0.4271(3) 0.5269(3) 0.55724(10) 0.0273(6) Uani 1 1 d . . . . .
C22 C 0.3232(3) 0.5144(3) 0.52077(11) 0.0325(7) Uani 1 1 d . . . . .
H22 H 0.273254 0.453430 0.520967 0.039 Uiso 1 1 calc R U . . .
C23 C 0.2947(3) 0.5916(3) 0.48483(11) 0.0366(8) Uani 1 1 d . . . . .
H23 H 0.225893 0.581989 0.460799 0.044 Uiso 1 1 calc R U . . .
C24 C 0.3685(3) 0.6852(3) 0.48387(11) 0.0320(7) Uani 1 1 d . . . . .
C25 C 0.3428(3) 0.7655(3) 0.44684(12) 0.0381(8) Uani 1 1 d . . . . .
H25 H 0.274832 0.757595 0.422262 0.046 Uiso 1 1 calc R U . . .
C26 C 0.4169(4) 0.8540(3) 0.44709(13) 0.0437(10) Uani 1 1 d . . . . .
H26 H 0.398719 0.906342 0.422751 0.052 Uiso 1 1 calc R U . . .
C27 C 0.5199(4) 0.8673(3) 0.48331(12) 0.0406(9) Uani 1 1 d . . . . .
H27 H 0.570440 0.927715 0.482745 0.049 Uiso 1 1 calc R U . . .
C28 C 0.5467(3) 0.7915(3) 0.51974(12) 0.0354(8) Uani 1 1 d . . . . .
H28 H 0.614487 0.801435 0.544219 0.043 Uiso 1 1 calc R U . . .
C29 C 0.4713(3) 0.6980(3) 0.52027(11) 0.0292(7) Uani 1 1 d . . . . .
C30 C 0.4996(3) 0.6173(2) 0.55675(10) 0.0274(6) Uani 1 1 d . . . . .
H30 H 0.568533 0.625704 0.580822 0.033 Uiso 1 1 calc R U . . .
C31 C 0.4195(3) 0.1140(2) 0.74634(9) 0.0202(6) Uani 1 1 d . . . . .
C32 C 0.5094(3) 0.0364(2) 0.74643(9) 0.0254(6) Uani 1 1 d . . . . .
H32 H 0.505067 -0.011286 0.720348 0.030 Uiso 1 1 calc R U . . .
C33 C 0.6065(3) 0.0293(3) 0.78530(10) 0.0295(7) Uani 1 1 d . . . . .
H33 H 0.666783 -0.023380 0.785439 0.035 Uiso 1 1 calc R U . . .
C34 C 0.6127(3) 0.1007(3) 0.82370(10) 0.0330(7) Uani 1 1 d . . . . .
H34 H 0.678077 0.096877 0.849624 0.040 Uiso 1 1 calc R U . . .
C35 C 0.5224(3) 0.1780(3) 0.82383(10) 0.0354(8) Uani 1 1 d . . . . .
H35 H 0.526598 0.225125 0.850093 0.042 Uiso 1 1 calc R U . . .
C36 C 0.4262(3) 0.1857(3) 0.78543(10) 0.0279(7) Uani 1 1 d . . . . .
H36 H 0.366021 0.238376 0.785499 0.033 Uiso 1 1 calc R U . . .
C41 C 0.2917(2) 0.0167(2) 0.65719(8) 0.0177(5) Uani 1 1 d . . . . .
C42 C 0.3528(3) 0.0052(3) 0.61904(10) 0.0297(7) Uani 1 1 d . . . . .
H42 H 0.402138 0.061658 0.611623 0.036 Uiso 1 1 calc R U . . .
C43 C 0.3404(3) -0.0904(3) 0.59189(10) 0.0348(8) Uani 1 1 d . . . . .
H43 H 0.381954 -0.098115 0.566413 0.042 Uiso 1 1 calc R U . . .
C44 C 0.2671(3) -0.1736(3) 0.60242(10) 0.0338(8) Uani 1 1 d . . . . .
H44 H 0.259297 -0.237715 0.584168 0.041 Uiso 1 1 calc R U . . .
C45 C 0.2055(3) -0.1625(3) 0.63960(11) 0.0329(7) Uani 1 1 d . . . . .
H45 H 0.155372 -0.218889 0.646475 0.039 Uiso 1 1 calc R U . . .
C46 C 0.2175(3) -0.0672(2) 0.66728(10) 0.0265(6) Uani 1 1 d . . . . .
H46 H 0.175331 -0.059979 0.692619 0.032 Uiso 1 1 calc R U . . .
C51 C 0.0974(3) 0.2213(2) 0.56251(9) 0.0219(6) Uani 1 1 d . . . . .
C52 C 0.1764(3) 0.2077(2) 0.53062(10) 0.0275(7) Uani 1 1 d . . . . .
H52 H 0.257516 0.229095 0.539314 0.033 Uiso 1 1 calc R U . . .
C53 C 0.1332(3) 0.1615(3) 0.48543(10) 0.0335(7) Uani 1 1 d . . . . .
H53 H 0.185848 0.151663 0.463857 0.040 Uiso 1 1 calc R U . . .
C54 C 0.0138(3) 0.1305(3) 0.47242(11) 0.0343(8) Uani 1 1 d . . . . .
H54 H -0.014231 0.100157 0.442001 0.041 Uiso 1 1 calc R U . . .
C55 C -0.0646(3) 0.1437(3) 0.50392(11) 0.0370(8) Uani 1 1 d . . . . .
H55 H -0.145567 0.121963 0.495063 0.044 Uiso 1 1 calc R U . . .
C56 C -0.0229(3) 0.1896(3) 0.54891(10) 0.0325(7) Uani 1 1 d . . . . .
H56 H -0.076237 0.199238 0.570231 0.039 Uiso 1 1 calc R U . . .
C61 C 0.0834(2) 0.4131(2) 0.62109(9) 0.0212(6) Uani 1 1 d . . . . .
C62 C 0.0656(3) 0.4621(2) 0.66376(10) 0.0274(6) Uani 1 1 d . . . . .
H62 H 0.089175 0.425504 0.693051 0.033 Uiso 1 1 calc R U . . .
C63 C 0.0128(3) 0.5651(3) 0.66294(12) 0.0346(8) Uani 1 1 d . . . . .
H63 H 0.000313 0.596992 0.691629 0.042 Uiso 1 1 calc R U . . .
C64 C -0.0212(3) 0.6206(3) 0.61970(13) 0.0388(8) Uani 1 1 d . . . . .
H64 H -0.058306 0.689049 0.619169 0.047 Uiso 1 1 calc R U . . .
C65 C -0.0001(3) 0.5745(3) 0.57728(12) 0.0427(9) Uani 1 1 d . . . . .
H65 H -0.020571 0.612604 0.548238 0.051 Uiso 1 1 calc R U . . .
C66 C 0.0520(3) 0.4706(3) 0.57814(10) 0.0342(8) Uani 1 1 d . . . . .
H66 H 0.065839 0.439429 0.549500 0.041 Uiso 1 1 calc R U . . .
P1 P 0.30960(7) 0.14159(6) 0.69244(2) 0.01759(15) Uani 1 1 d . . . . .
C2 C 0.1641(3) 0.1692(2) 0.70919(9) 0.0220(6) Uani 1 1 d . . . . .
H2A H 0.136922 0.105824 0.725087 0.026 Uiso 1 1 calc R U . . .
H2B H 0.170756 0.231189 0.731193 0.026 Uiso 1 1 calc R U . . .
C3 C 0.0740(3) 0.1950(2) 0.66238(9) 0.0230(6) Uani 1 1 d . . . . .
H3A H 0.004851 0.235136 0.669827 0.028 Uiso 1 1 calc R U . . .
H3B H 0.044119 0.127209 0.646298 0.028 Uiso 1 1 calc R U . . .
P4 P 0.15035(6) 0.27754(6) 0.62230(2) 0.01837(15) Uani 1 1 d . . . . .
P2 P 0.16248(8) 0.42257(7) 0.82758(3) 0.02865(18) Uani 1 1 d . . . . .
F71 F 0.0863(3) 0.3182(2) 0.80744(9) 0.0950(11) Uani 1 1 d . . . . .
F72 F 0.2522(3) 0.3478(2) 0.86250(9) 0.0853(9) Uani 1 1 d . . . . .
F73 F 0.2372(2) 0.4070(2) 0.78568(8) 0.0699(8) Uani 1 1 d . . . . .
F74 F 0.2353(3) 0.5266(2) 0.84582(10) 0.1091(12) Uani 1 1 d . . . . .
F75 F 0.0698(2) 0.4966(2) 0.79174(8) 0.0685(8) Uani 1 1 d . . . . .
F76 F 0.0820(3) 0.4338(3) 0.86713(8) 0.0866(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O11 1.8703(19) . ?
Ni1 S15 2.1443(8) . ?
Ni1 P1 2.1542(8) . ?
Ni1 P4 2.1943(8) . ?
O11 C12 1.274(3) . ?
C12 C13 1.385(4) . ?
C12 C21 1.497(4) . ?
C13 C14 1.384(4) . ?
C13 H13 0.9300 . ?
C14 S15 1.687(3) . ?
C14 S16 1.751(3) . ?
S16 C17 1.797(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C21 C30 1.368(4) . ?
C21 C22 1.404(4) . ?
C22 C23 1.373(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.411(5) . ?
C23 H23 0.9300 . ?
C24 C29 1.395(4) . ?
C24 C25 1.418(4) . ?
C25 C26 1.358(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.394(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.369(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.419(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.413(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.380(4) . ?
C31 C36 1.395(4) . ?
C31 P1 1.792(3) . ?
C32 C33 1.389(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.379(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.381(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.374(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C41 C42 1.384(4) . ?
C41 C46 1.380(4) . ?
C41 P1 1.806(3) . ?
C42 C43 1.385(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.371(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.364(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.390(4) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C51 C56 1.381(4) . ?
C51 C52 1.384(4) . ?
C51 P4 1.808(3) . ?
C52 C53 1.390(4) . ?
C52 H52 0.9300 . ?
C53 C54 1.368(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.369(4) . ?
C54 H54 0.9300 . ?
C55 C56 1.381(4) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C61 C66 1.383(4) . ?
C61 C62 1.388(4) . ?
C61 P4 1.811(3) . ?
C62 C63 1.385(4) . ?
C62 H62 0.9300 . ?
C63 C64 1.381(5) . ?
C63 H63 0.9300 . ?
C64 C65 1.380(5) . ?
C64 H64 0.9300 . ?
C65 C66 1.391(4) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
P1 C2 1.809(3) . ?
C2 C3 1.531(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 P4 1.838(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
P2 F74 1.541(3) . ?
P2 F72 1.557(2) . ?
P2 F76 1.564(2) . ?
P2 F71 1.575(3) . ?
P2 F73 1.580(2) . ?
P2 F75 1.583(2) . ?

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
O11 Ni1 S15 98.54(6) . . ?
O11 Ni1 P1 172.24(6) . . ?
S15 Ni1 P1 88.20(3) . . ?
O11 Ni1 P4 89.54(6) . . ?
S15 Ni1 P4 171.07(3) . . ?
P1 Ni1 P4 84.02(3) . . ?
C12 O11 Ni1 131.80(19) . . ?
O11 C12 C13 126.4(3) . . ?
O11 C12 C21 114.8(3) . . ?
C13 C12 C21 118.8(3) . . ?
C14 C13 C12 126.5(3) . . ?
C14 C13 H13 116.8 . . ?
C12 C13 H13 116.8 . . ?
C13 C14 S15 128.3(2) . . ?
C13 C14 S16 114.4(2) . . ?
S15 C14 S16 117.33(17) . . ?
C14 S15 Ni1 108.26(11) . . ?
C14 S16 C17 105.29(15) . . ?
S16 C17 H17A 109.5 . . ?
S16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
S16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C30 C21 C22 119.2(3) . . ?
C30 C21 C12 121.5(3) . . ?
C22 C21 C12 119.2(3) . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 120.9(3) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C29 C24 C23 118.6(3) . . ?
C29 C24 C25 119.1(3) . . ?
C23 C24 C25 122.3(3) . . ?
C26 C25 C24 120.4(3) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 120.9(3) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.3(3) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C24 C29 C30 119.6(3) . . ?
C24 C29 C28 119.3(3) . . ?
C30 C29 C28 121.1(3) . . ?
C21 C30 C29 121.1(3) . . ?
C21 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C32 C31 C36 119.9(3) . . ?
C32 C31 P1 120.8(2) . . ?
C36 C31 P1 118.4(2) . . ?
C31 C32 C33 120.3(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 119.5(3) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C35 C34 C33 120.3(3) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 120.5(3) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 119.6(3) . . ?
C35 C36 H36 120.2 . . ?
C31 C36 H36 120.2 . . ?
C42 C41 C46 119.3(3) . . ?
C42 C41 P1 119.5(2) . . ?
C46 C41 P1 121.3(2) . . ?
C41 C42 C43 120.0(3) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C45 C44 C43 120.1(3) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 120.3(3) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C41 C46 C45 120.1(3) . . ?
C41 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C56 C51 C52 119.6(3) . . ?
C56 C51 P4 119.5(2) . . ?
C52 C51 P4 120.8(2) . . ?
C51 C52 C53 119.2(3) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 H52 120.4 . . ?
C54 C53 C52 120.6(3) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C55 120.4(3) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C54 C55 C56 119.6(3) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C51 C56 C55 120.6(3) . . ?
C51 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C66 C61 C62 118.9(3) . . ?
C66 C61 P4 120.9(2) . . ?
C62 C61 P4 120.1(2) . . ?
C63 C62 C61 120.4(3) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C64 C63 C62 120.2(3) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C63 C64 C65 119.9(3) . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 C66 119.7(3) . . ?
C64 C65 H65 120.1 . . ?
C66 C65 H65 120.1 . . ?
C61 C66 C65 120.8(3) . . ?
C61 C66 H66 119.6 . . ?
C65 C66 H66 119.6 . . ?
C31 P1 C41 107.04(12) . . ?
C31 P1 C2 108.65(12) . . ?
C41 P1 C2 106.80(13) . . ?
C31 P1 Ni1 117.12(9) . . ?
C41 P1 Ni1 109.01(8) . . ?
C2 P1 Ni1 107.77(10) . . ?
C3 C2 P1 106.93(18) . . ?
C3 C2 H2A 110.3 . . ?
P1 C2 H2A 110.3 . . ?
C3 C2 H2B 110.3 . . ?
P1 C2 H2B 110.3 . . ?
H2A C2 H2B 108.6 . . ?
C2 C3 P4 109.49(19) . . ?
C2 C3 H3A 109.8 . . ?
P4 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
P4 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
C51 P4 C61 105.48(12) . . ?
C51 P4 C3 104.80(13) . . ?
C61 P4 C3 105.81(13) . . ?
C51 P4 Ni1 115.21(10) . . ?
C61 P4 Ni1 114.07(9) . . ?
C3 P4 Ni1 110.64(9) . . ?
F74 P2 F72 92.03(18) . . ?
F74 P2 F76 91.71(19) . . ?
F72 P2 F76 89.45(14) . . ?
F74 P2 F71 178.19(16) . . ?
F72 P2 F71 89.66(18) . . ?
F76 P2 F71 88.94(18) . . ?
F74 P2 F73 91.56(18) . . ?
F72 P2 F73 91.86(14) . . ?
F76 P2 F73 176.43(17) . . ?
F71 P2 F73 87.75(16) . . ?
F74 P2 F75 89.04(17) . . ?
F72 P2 F75 178.92(18) . . ?
F76 P2 F75 90.48(14) . . ?
F71 P2 F75 89.26(16) . . ?
F73 P2 F75 88.15(12) . . ?

_refine_diff_density_max         0.575
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.079

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1945465'
_audit_update_record             
;
2020-05-12 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H32 Br F6 Ni O P3 S2'
_chemical_formula_weight         890.26

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'
Br Br -0.2901 2.4595 '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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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                   10.9862(4)
_cell_length_b                   12.1826(4)
_cell_length_c                   27.6729(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.034(4)
_cell_angle_gamma                90
_cell_volume                     3667.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    24131
_cell_measurement_theta_min      3.345
_cell_measurement_theta_max      30.00

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_F_000             1800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    1.924
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            24131
_diffrn_reflns_av_unetI/netI     0.0944
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.345
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             10557
_reflns_number_gt                6248
_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.
 
 _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       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL-2016/6, PLATON, WINGX (Ferrugia, 2012)'
_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)+(0.0573P)²] 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         10557
_refine_ls_number_parameters     452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1383
_refine_ls_wR_factor_gt          0.1187
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_restrained_S_all      0.921
_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_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 0.35754(4) 0.30343(3) 0.64715(2) 0.02569(11) Uani 1 1 d . . . . .
O11 O 0.3775(2) 0.41279(19) 0.60146(8) 0.0320(5) Uani 1 1 d . . . . .
C12 C 0.4701(3) 0.4716(3) 0.59421(13) 0.0333(8) Uani 1 1 d . . . . .
C13 C 0.5882(3) 0.4626(3) 0.61976(14) 0.0391(9) Uani 1 1 d . . . . .
H13 H 0.647786 0.508370 0.609838 0.047 Uiso 1 1 calc R U . . .
C14 C 0.6263(3) 0.3928(3) 0.65827(14) 0.0349(8) Uani 1 1 d . . . . .
S15 S 0.54336(8) 0.29797(7) 0.68363(3) 0.0325(2) Uani 1 1 d . . . . .
S16 S 0.78136(9) 0.40808(9) 0.68289(4) 0.0506(3) Uani 1 1 d . . . . .
C17 C 0.8079(4) 0.3050(3) 0.72936(16) 0.0480(11) Uani 1 1 d . . . . .
H17A H 0.751686 0.315391 0.752602 0.072 Uiso 1 1 calc R U . . .
H17B H 0.890758 0.310796 0.745609 0.072 Uiso 1 1 calc R U . . .
H17C H 0.795419 0.233684 0.714781 0.072 Uiso 1 1 calc R U . . .
Br24 Br 0.33686(4) 0.82192(4) 0.43476(2) 0.05335(14) Uani 1 1 d . . . . .
C21 C 0.4416(3) 0.5559(3) 0.55521(13) 0.0338(8) Uani 1 1 d . . . . .
C22 C 0.3339(4) 0.5487(3) 0.52286(14) 0.0429(10) Uani 1 1 d . . . . .
H22 H 0.281201 0.489839 0.525365 0.051 Uiso 1 1 calc R U . . .
C23 C 0.3025(4) 0.6262(3) 0.48700(14) 0.0439(10) Uani 1 1 d . . . . .
H23 H 0.229717 0.619597 0.465591 0.053 Uiso 1 1 calc R U . . .
C24 C 0.3799(4) 0.7134(3) 0.48323(14) 0.0423(9) Uani 1 1 d . . . . .
C25 C 0.4873(4) 0.7236(3) 0.51450(14) 0.0403(9) Uani 1 1 d . . . . .
H25 H 0.539097 0.782943 0.511716 0.048 Uiso 1 1 calc R U . . .
C26 C 0.5185(4) 0.6453(3) 0.55029(14) 0.0397(9) Uani 1 1 d . . . . .
H26 H 0.591783 0.652344 0.571395 0.048 Uiso 1 1 calc R U . . .
C31 C 0.4210(3) 0.1397(3) 0.74598(12) 0.0279(7) Uani 1 1 d . . . . .
C32 C 0.5143(3) 0.0637(3) 0.74660(13) 0.0332(8) Uani 1 1 d . . . . .
H32 H 0.514637 0.015208 0.720665 0.040 Uiso 1 1 calc R U . . .
C33 C 0.6079(3) 0.0595(3) 0.78604(13) 0.0378(9) Uani 1 1 d . . . . .
H33 H 0.670328 0.007785 0.786645 0.045 Uiso 1 1 calc R U . . .
C34 C 0.6078(4) 0.1319(3) 0.82406(13) 0.0418(10) Uani 1 1 d . . . . .
H34 H 0.671383 0.129670 0.850035 0.050 Uiso 1 1 calc R U . . .
C35 C 0.5153(4) 0.2076(3) 0.82432(14) 0.0436(10) Uani 1 1 d . . . . .
H35 H 0.515222 0.255225 0.850574 0.052 Uiso 1 1 calc R U . . .
C36 C 0.4225(3) 0.2123(3) 0.78524(13) 0.0381(9) Uani 1 1 d . . . . .
H36 H 0.360357 0.264235 0.784994 0.046 Uiso 1 1 calc R U . . .
C41 C 0.3069(3) 0.0457(3) 0.65385(12) 0.0273(7) Uani 1 1 d . . . . .
C42 C 0.3842(4) 0.0350(3) 0.61897(14) 0.0435(10) Uani 1 1 d . . . . .
H42 H 0.441966 0.089453 0.615908 0.052 Uiso 1 1 calc R U . . .
C43 C 0.3773(4) -0.0553(3) 0.58844(14) 0.0498(11) Uani 1 1 d . . . . .
H43 H 0.430888 -0.061774 0.565408 0.060 Uiso 1 1 calc R U . . .
C44 C 0.2906(4) -0.1357(3) 0.59221(14) 0.0460(11) Uani 1 1 d . . . . .
H44 H 0.284987 -0.196085 0.571436 0.055 Uiso 1 1 calc R U . . .
C45 C 0.2130(4) -0.1265(3) 0.62653(15) 0.0440(10) Uani 1 1 d . . . . .
H45 H 0.155409 -0.181283 0.629312 0.053 Uiso 1 1 calc R U . . .
C46 C 0.2195(3) -0.0366(3) 0.65710(13) 0.0358(8) Uani 1 1 d . . . . .
H46 H 0.165529 -0.030609 0.680015 0.043 Uiso 1 1 calc R U . . .
C51 C 0.1191(3) 0.2380(3) 0.56061(12) 0.0298(8) Uani 1 1 d . . . . .
C52 C 0.2076(4) 0.2247(3) 0.52984(13) 0.0386(9) Uani 1 1 d . . . . .
H52 H 0.286786 0.251213 0.539086 0.046 Uiso 1 1 calc R U . . .
C53 C 0.1781(4) 0.1724(3) 0.48561(14) 0.0460(10) Uani 1 1 d . . . . .
H53 H 0.237497 0.163673 0.465039 0.055 Uiso 1 1 calc R U . . .
C54 C 0.0617(4) 0.1333(3) 0.47187(15) 0.0464(11) Uani 1 1 d . . . . .
H54 H 0.042267 0.097534 0.442100 0.056 Uiso 1 1 calc R U . . .
C55 C -0.0267(4) 0.1467(3) 0.50206(14) 0.0448(10) Uani 1 1 d . . . . .
H55 H -0.105826 0.120269 0.492482 0.054 Uiso 1 1 calc R U . . .
C56 C 0.0012(4) 0.1993(3) 0.54647(13) 0.0370(9) Uani 1 1 d . . . . .
H56 H -0.058922 0.208525 0.566693 0.044 Uiso 1 1 calc R U . . .
C61 C 0.0856(3) 0.4332(3) 0.61839(12) 0.0274(7) Uani 1 1 d . . . . .
C62 C 0.0772(3) 0.4885(3) 0.66200(13) 0.0306(8) Uani 1 1 d . . . . .
H62 H 0.108922 0.456694 0.691650 0.037 Uiso 1 1 calc R U . . .
C63 C 0.0219(3) 0.5904(3) 0.66112(14) 0.0385(9) Uani 1 1 d . . . . .
H63 H 0.017479 0.627199 0.690250 0.046 Uiso 1 1 calc R U . . .
C64 C -0.0265(4) 0.6378(3) 0.61770(15) 0.0439(10) Uani 1 1 d . . . . .
H64 H -0.065290 0.705646 0.617513 0.053 Uiso 1 1 calc R U . . .
C65 C -0.0176(4) 0.5847(3) 0.57433(15) 0.0501(11) Uani 1 1 d . . . . .
H65 H -0.048978 0.617385 0.544847 0.060 Uiso 1 1 calc R U . . .
C66 C 0.0379(4) 0.4829(3) 0.57464(14) 0.0428(10) Uani 1 1 d . . . . .
H66 H 0.043379 0.447311 0.545296 0.051 Uiso 1 1 calc R U . . .
P1 P 0.31587(8) 0.16663(7) 0.69152(3) 0.02520(19) Uani 1 1 d . . . . .
C2 C 0.1637(3) 0.1895(3) 0.70823(12) 0.0282(7) Uani 1 1 d . . . . .
H2A H 0.135656 0.124175 0.723461 0.034 Uiso 1 1 calc R U . . .
H2B H 0.165783 0.249773 0.731215 0.034 Uiso 1 1 calc R U . . .
C3 C 0.0765(3) 0.2166(3) 0.66161(12) 0.0283(7) Uani 1 1 d . . . . .
H3A H 0.006137 0.257093 0.669762 0.034 Uiso 1 1 calc R U . . .
H3B H 0.046974 0.149233 0.645301 0.034 Uiso 1 1 calc R U . . .
P4 P 0.15897(8) 0.29963(7) 0.62069(3) 0.02611(19) Uani 1 1 d . . . . .
P2 P 0.16188(9) 0.45180(8) 0.82554(3) 0.0336(2) Uani 1 1 d . . . . .
F71 F 0.0673(3) 0.3551(3) 0.81385(13) 0.1044(12) Uani 1 1 d . . . . .
F72 F 0.2480(2) 0.3741(2) 0.86048(9) 0.0711(8) Uani 1 1 d . . . . .
F73 F 0.2268(2) 0.4173(2) 0.78011(8) 0.0609(7) Uani 1 1 d . . . . .
F74 F 0.2552(3) 0.5482(2) 0.83588(11) 0.0991(11) Uani 1 1 d . . . . .
F75 F 0.0729(3) 0.5289(2) 0.78979(9) 0.0772(9) Uani 1 1 d . . . . .
F76 F 0.0957(3) 0.4883(3) 0.86966(9) 0.0937(11) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O11 1.871(2) . ?
Ni1 S15 2.1483(9) . ?
Ni1 P1 2.1569(10) . ?
Ni1 P4 2.2024(9) . ?
O11 C12 1.283(4) . ?
C12 C13 1.393(5) . ?
C12 C21 1.491(5) . ?
C13 C14 1.381(5) . ?
C13 H13 0.9300 . ?
C14 S15 1.684(4) . ?
C14 S16 1.754(3) . ?
S16 C17 1.792(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
Br24 C24 1.896(4) . ?
C21 C22 1.383(5) . ?
C21 C26 1.397(5) . ?
C22 C23 1.379(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.374(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.367(5) . ?
C25 C26 1.383(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 C32 1.380(4) . ?
C31 C36 1.399(5) . ?
C31 P1 1.796(3) . ?
C32 C33 1.392(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.373(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.373(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.380(5) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C41 C42 1.378(5) . ?
C41 C46 1.399(5) . ?
C41 P1 1.799(3) . ?
C42 C43 1.382(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.381(6) . ?
C43 H43 0.9300 . ?
C44 C45 1.366(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.380(5) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C51 C56 1.383(5) . ?
C51 C52 1.388(5) . ?
C51 P4 1.821(3) . ?
C52 C53 1.378(5) . ?
C52 H52 0.9300 . ?
C53 C54 1.368(6) . ?
C53 H53 0.9300 . ?
C54 C55 1.377(6) . ?
C54 H54 0.9300 . ?
C55 C56 1.381(5) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C61 C62 1.396(5) . ?
C61 C66 1.389(5) . ?
C61 P4 1.814(3) . ?
C62 C63 1.380(5) . ?
C62 H62 0.9300 . ?
C63 C64 1.372(5) . ?
C63 H63 0.9300 . ?
C64 C65 1.379(5) . ?
C64 H64 0.9300 . ?
C65 C66 1.381(5) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
P1 C2 1.818(3) . ?
C2 C3 1.531(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 P4 1.848(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
P2 F74 1.559(3) . ?
P2 F76 1.570(3) . ?
P2 F72 1.572(2) . ?
P2 F71 1.574(3) . ?
P2 F73 1.586(2) . ?
P2 F75 1.596(2) . ?

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
O11 Ni1 S15 98.40(8) . . ?
O11 Ni1 P1 171.65(7) . . ?
S15 Ni1 P1 88.39(4) . . ?
O11 Ni1 P4 89.68(8) . . ?
S15 Ni1 P4 170.98(4) . . ?
P1 Ni1 P4 83.91(4) . . ?
C12 O11 Ni1 132.4(2) . . ?
O11 C12 C13 125.4(3) . . ?
O11 C12 C21 114.0(3) . . ?
C13 C12 C21 120.5(3) . . ?
C14 C13 C12 126.9(3) . . ?
C14 C13 H13 116.6 . . ?
C12 C13 H13 116.6 . . ?
C13 C14 S15 128.3(3) . . ?
C13 C14 S16 114.1(3) . . ?
S15 C14 S16 117.6(2) . . ?
C14 S15 Ni1 108.48(13) . . ?
C14 S16 C17 104.86(18) . . ?
S16 C17 H17A 109.5 . . ?
S16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
S16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C21 C26 117.4(3) . . ?
C22 C21 C12 119.9(3) . . ?
C26 C21 C12 122.6(3) . . ?
C23 C22 C21 121.8(4) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C22 C23 C24 119.3(4) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C25 C24 C23 120.7(4) . . ?
C25 C24 Br24 119.5(3) . . ?
C23 C24 Br24 119.8(3) . . ?
C24 C25 C26 119.7(4) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C21 121.0(4) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
C32 C31 C36 119.1(3) . . ?
C32 C31 P1 121.5(3) . . ?
C36 C31 P1 118.2(3) . . ?
C31 C32 C33 120.0(3) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 121.0(3) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C34 C35 C36 119.4(4) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C35 C36 C31 120.6(3) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C42 C41 C46 118.2(3) . . ?
C42 C41 P1 119.6(3) . . ?
C46 C41 P1 122.1(3) . . ?
C43 C42 C41 121.1(4) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C42 C43 C44 119.9(4) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C45 C44 C43 119.9(4) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 120.5(4) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C45 C46 C41 120.5(4) . . ?
C45 C46 H46 119.8 . . ?
C41 C46 H46 119.8 . . ?
C56 C51 C52 119.7(3) . . ?
C56 C51 P4 119.7(3) . . ?
C52 C51 P4 120.5(3) . . ?
C53 C52 C51 120.1(4) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C54 C53 C52 120.2(4) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C55 120.1(4) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C56 C55 C54 120.5(4) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C55 C56 C51 119.5(4) . . ?
C55 C56 H56 120.3 . . ?
C51 C56 H56 120.3 . . ?
C62 C61 C66 118.8(3) . . ?
C62 C61 P4 119.0(3) . . ?
C66 C61 P4 122.2(3) . . ?
C63 C62 C61 120.0(3) . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C64 C63 C62 120.7(4) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C63 C64 C65 119.9(4) . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C66 C65 C64 120.0(4) . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 C61 120.6(4) . . ?
C65 C66 H66 119.7 . . ?
C61 C66 H66 119.7 . . ?
C31 P1 C41 108.28(15) . . ?
C31 P1 C2 108.74(16) . . ?
C41 P1 C2 107.15(16) . . ?
C31 P1 Ni1 117.11(11) . . ?
C41 P1 Ni1 107.54(11) . . ?
C2 P1 Ni1 107.62(11) . . ?
C3 C2 P1 107.9(2) . . ?
C3 C2 H2A 110.1 . . ?
P1 C2 H2A 110.1 . . ?
C3 C2 H2B 110.1 . . ?
P1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
C2 C3 P4 109.4(2) . . ?
C2 C3 H3A 109.8 . . ?
P4 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
P4 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
C61 P4 C51 106.80(15) . . ?
C61 P4 C3 105.04(16) . . ?
C51 P4 C3 104.92(16) . . ?
C61 P4 Ni1 114.06(11) . . ?
C51 P4 Ni1 114.39(12) . . ?
C3 P4 Ni1 110.83(10) . . ?
F74 P2 F76 90.5(2) . . ?
F74 P2 F72 90.95(18) . . ?
F76 P2 F72 89.80(15) . . ?
F74 P2 F71 178.72(18) . . ?
F76 P2 F71 90.4(2) . . ?
F72 P2 F71 89.96(18) . . ?
F74 P2 F73 89.32(18) . . ?
F76 P2 F73 178.51(15) . . ?
F72 P2 F73 91.68(14) . . ?
F71 P2 F73 89.76(19) . . ?
F74 P2 F75 90.03(18) . . ?
F76 P2 F75 90.29(15) . . ?
F72 P2 F75 179.02(18) . . ?
F71 P2 F75 89.06(17) . . ?
F73 P2 F75 88.23(13) . . ?

_refine_diff_density_max         0.950
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.094

