# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_LNiCl2
_database_code_depnum_ccdc_archive 'CCDC 2112704'
loop_
_audit_author_name
_audit_author_address
'Ganesan Mani'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2021-12-09 deposited with the CCDC.	2021-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H31 Cl4 Ni O2 P3'
_chemical_formula_weight         753.00

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   11.2965(8)
_cell_length_b                   23.8196(17)
_cell_length_c                   12.6524(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.894(3)
_cell_angle_gamma                90
_cell_volume                     3363.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    57694
_cell_measurement_theta_min      2.362
_cell_measurement_theta_max      30.518

_exptl_crystal_description       Prism
_exptl_crystal_colour            greenish-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_F_000             1544
_exptl_transmission_factor_min   0.6655
_exptl_transmission_factor_max   0.7461
_exptl_crystal_size_max          0.119
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.048
_exptl_absorpt_coefficient_mu    1.067
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine focused sealed tube'
_diffrn_measurement_device_type  'APEX3 D8 QUEST PHOTON-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57694
_diffrn_reflns_av_unetI/netI     0.0855
_diffrn_reflns_av_R_equivalents  0.0961
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.362
_diffrn_reflns_theta_max         30.518
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10198
_reflns_number_gt                5255
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ortep
_computing_publication_material  ciftab
_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)+(0.0294P)²+3.1334P] 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         10198
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1490
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.1270
_refine_ls_wR_factor_gt          0.0967
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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_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 0.65651(4) 0.37831(2) 0.33476(3) 0.03725(12) Uani 1 1 d . . . . .
P3 P 0.65188(8) 0.29544(4) 0.40701(7) 0.0390(2) Uani 1 1 d . . . . .
P2 P 0.78114(8) 0.39450(4) 0.47367(7) 0.0400(2) Uani 1 1 d . . . . .
P1 P 0.66920(8) 0.46902(4) 0.30643(7) 0.0402(2) Uani 1 1 d . . . . .
Cl2 Cl 0.60502(9) 0.34886(4) 0.16574(7) 0.0566(3) Uani 1 1 d . . . . .
Cl1 Cl 0.46850(8) 0.39744(4) 0.41487(8) 0.0594(3) Uani 1 1 d . . . . .
O2 O 0.7486(2) 0.35875(10) 0.57357(17) 0.0496(6) Uani 1 1 d . . . . .
O1 O 0.7802(2) 0.45924(10) 0.50788(18) 0.0511(6) Uani 1 1 d . . . . .
C7 C 0.8002(3) 0.49113(14) 0.2491(3) 0.0418(8) Uani 1 1 d . . . . .
C1 C 0.5469(3) 0.51084(14) 0.2376(3) 0.0447(8) Uani 1 1 d . . . . .
C14 C 0.9393(3) 0.38057(15) 0.4842(3) 0.0440(8) Uani 1 1 d . . . . .
C27 C 0.5224(3) 0.25033(14) 0.3754(3) 0.0430(8) Uani 1 1 d . . . . .
C21 C 0.7803(3) 0.25124(14) 0.3956(3) 0.0450(8) Uani 1 1 d . . . . .
C13 C 0.6935(3) 0.49572(14) 0.4450(3) 0.0471(8) Uani 1 1 d . . . . .
H13A H 0.723565 0.533906 0.446723 0.056 Uiso 1 1 calc R U . . .
H13B H 0.618729 0.495575 0.473740 0.056 Uiso 1 1 calc R U . . .
C20 C 0.6669(3) 0.31271(15) 0.5516(3) 0.0472(9) Uani 1 1 d . . . . .
H20A H 0.589377 0.322848 0.569853 0.057 Uiso 1 1 calc R U . . .
H20B H 0.696748 0.280364 0.594122 0.057 Uiso 1 1 calc R U . . .
C19 C 0.9920(4) 0.33547(16) 0.5430(3) 0.0569(10) Uani 1 1 d . . . . .
H19 H 0.947342 0.314057 0.583953 0.068 Uiso 1 1 calc R U . . .
C22 C 0.8544(3) 0.26502(17) 0.3220(3) 0.0552(10) Uani 1 1 d . . . . .
H22 H 0.835310 0.295025 0.275432 0.066 Uiso 1 1 calc R U . . .
C8 C 0.8628(4) 0.54007(15) 0.2793(3) 0.0562(10) Uani 1 1 d . . . . .
H8 H 0.834587 0.564613 0.326901 0.067 Uiso 1 1 calc R U . . .
C15 C 1.0095(4) 0.41233(18) 0.4254(3) 0.0596(10) Uani 1 1 d . . . . .
H15 H 0.976686 0.443530 0.387517 0.072 Uiso 1 1 calc R U . . .
C12 C 0.8425(4) 0.45609(17) 0.1762(3) 0.0586(10) Uani 1 1 d . . . . .
H12 H 0.801795 0.423097 0.154611 0.070 Uiso 1 1 calc R U . . .
C6 C 0.5508(4) 0.53014(18) 0.1362(3) 0.0641(11) Uani 1 1 d . . . . .
H6 H 0.616499 0.521703 0.102903 0.077 Uiso 1 1 calc R U . . .
C16 C 1.1271(4) 0.3980(2) 0.4229(4) 0.0698(12) Uani 1 1 d . . . . .
H16 H 1.172503 0.419097 0.382028 0.084 Uiso 1 1 calc R U . . .
C26 C 0.8101(4) 0.20598(16) 0.4645(4) 0.0652(11) Uani 1 1 d . . . . .
H26 H 0.759897 0.195973 0.513079 0.078 Uiso 1 1 calc R U . . .
C32 C 0.4328(4) 0.24767(19) 0.4366(4) 0.0745(13) Uani 1 1 d . . . . .
H32 H 0.437378 0.269406 0.498110 0.089 Uiso 1 1 calc R U . . .
C2 C 0.4476(4) 0.52411(18) 0.2857(3) 0.0666(12) Uani 1 1 d . . . . .
H2 H 0.442704 0.511174 0.354212 0.080 Uiso 1 1 calc R U . . .
C9 C 0.9667(4) 0.55270(18) 0.2395(3) 0.0666(12) Uani 1 1 d . . . . .
H9 H 1.009196 0.585140 0.261760 0.080 Uiso 1 1 calc R U . . .
C10 C 1.0070(4) 0.5179(2) 0.1681(4) 0.0706(12) Uani 1 1 d . . . . .
H10 H 1.076892 0.526694 0.141264 0.085 Uiso 1 1 calc R U . . .
C23 C 0.9583(4) 0.2334(2) 0.3181(4) 0.0756(14) Uani 1 1 d . . . . .
H23 H 1.007770 0.241992 0.268059 0.091 Uiso 1 1 calc R U . . .
C24 C 0.9869(4) 0.1899(2) 0.3878(5) 0.0877(17) Uani 1 1 d . . . . .
H24 H 1.056844 0.169628 0.385710 0.105 Uiso 1 1 calc R U . . .
C30 C 0.3267(4) 0.18054(19) 0.3178(4) 0.0751(13) Uani 1 1 d . . . . .
H30 H 0.260496 0.157410 0.298627 0.090 Uiso 1 1 calc R U . . .
C5 C 0.4575(5) 0.5622(2) 0.0824(4) 0.0803(14) Uani 1 1 d . . . . .
H5 H 0.461161 0.574947 0.013473 0.096 Uiso 1 1 calc R U . . .
C4 C 0.3611(4) 0.57508(19) 0.1301(4) 0.0784(14) Uani 1 1 d . . . . .
H4 H 0.298841 0.596418 0.093670 0.094 Uiso 1 1 calc R U . . .
C3 C 0.3556(4) 0.5567(2) 0.2312(4) 0.0816(14) Uani 1 1 d . . . . .
H3 H 0.290061 0.565985 0.263935 0.098 Uiso 1 1 calc R U . . .
C25 C 0.9143(4) 0.17588(18) 0.4607(5) 0.0871(16) Uani 1 1 d . . . . .
H25 H 0.934771 0.146154 0.507602 0.105 Uiso 1 1 calc R U . . .
C11 C 0.9454(4) 0.47003(19) 0.1352(4) 0.0753(13) Uani 1 1 d . . . . .
H11 H 0.972753 0.446734 0.085121 0.090 Uiso 1 1 calc R U . . .
C17 C 1.1774(4) 0.3531(2) 0.4799(4) 0.0766(13) Uani 1 1 d . . . . .
H17 H 1.256661 0.343419 0.477455 0.092 Uiso 1 1 calc R U . . .
C18 C 1.1112(4) 0.32221(19) 0.5407(4) 0.0730(13) Uani 1 1 d . . . . .
H18 H 1.146211 0.292156 0.580869 0.088 Uiso 1 1 calc R U . . .
C31 C 0.3354(4) 0.2128(2) 0.4072(4) 0.0915(17) Uani 1 1 d . . . . .
H31 H 0.274932 0.211338 0.449380 0.110 Uiso 1 1 calc R U . . .
C28 C 0.5129(4) 0.2172(2) 0.2865(3) 0.0819(15) Uani 1 1 d . . . . .
H28 H 0.573719 0.217952 0.244671 0.098 Uiso 1 1 calc R U . . .
C29 C 0.4148(5) 0.1824(2) 0.2570(4) 0.0890(16) Uani 1 1 d . . . . .
H29 H 0.409905 0.160422 0.195705 0.107 Uiso 1 1 calc R U . . .
Cl3 Cl 1.23290(16) 0.42150(7) 0.04742(14) 0.1182(5) Uani 1 1 d . . . . .
Cl4 Cl 1.2026(2) 0.32624(8) 0.17736(15) 0.1489(8) Uani 1 1 d . . . . .
C33 C 1.2967(5) 0.3817(3) 0.1543(5) 0.132(3) Uani 1 1 d . . . . .
H33A H 1.312068 0.405186 0.217602 0.158 Uiso 1 1 calc R U . . .
H33B H 1.372694 0.366907 0.140277 0.158 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 P2 2.1106(10) . ?
Ni1 P3 2.1793(10) . ?
Ni1 P1 2.1985(10) . ?
Ni1 Cl2 2.2403(10) . ?
Ni1 Cl1 2.5320(10) . ?
P3 C27 1.810(3) . ?
P3 C21 1.817(3) . ?
P3 C20 1.857(3) . ?
P2 O1 1.602(2) . ?
P2 O2 1.613(2) . ?
P2 C14 1.801(4) . ?
P1 C1 1.813(3) . ?
P1 C7 1.823(3) . ?
P1 C13 1.845(3) . ?
O2 C20 1.433(4) . ?
O1 C13 1.451(4) . ?
C7 C12 1.383(5) . ?
C7 C8 1.387(5) . ?
C1 C6 1.371(5) . ?
C1 C2 1.392(5) . ?
C14 C19 1.388(5) . ?
C14 C15 1.392(5) . ?
C27 C28 1.364(5) . ?
C27 C32 1.367(5) . ?
C21 C22 1.384(5) . ?
C21 C26 1.394(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C19 C18 1.387(6) . ?
C19 H19 0.9300 . ?
C22 C23 1.402(5) . ?
C22 H22 0.9300 . ?
C8 C9 1.380(5) . ?
C8 H8 0.9300 . ?
C15 C16 1.376(6) . ?
C15 H15 0.9300 . ?
C12 C11 1.384(5) . ?
C12 H12 0.9300 . ?
C6 C5 1.391(6) . ?
C6 H6 0.9300 . ?
C16 C17 1.365(6) . ?
C16 H16 0.9300 . ?
C26 C25 1.385(6) . ?
C26 H26 0.9300 . ?
C32 C31 1.383(6) . ?
C32 H32 0.9300 . ?
C2 C3 1.391(6) . ?
C2 H2 0.9300 . ?
C9 C10 1.356(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.367(6) . ?
C10 H10 0.9300 . ?
C23 C24 1.366(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.367(7) . ?
C24 H24 0.9300 . ?
C30 C29 1.350(6) . ?
C30 C31 1.358(6) . ?
C30 H30 0.9300 . ?
C5 C4 1.359(6) . ?
C5 H5 0.9300 . ?
C4 C3 1.362(6) . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?
C25 H25 0.9300 . ?
C11 H11 0.9300 . ?
C17 C18 1.367(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C31 H31 0.9300 . ?
C28 C29 1.388(6) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
Cl3 C33 1.715(6) . ?
Cl4 C33 1.749(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Ni1 P3 82.66(4) . . ?
P2 Ni1 P1 84.51(4) . . ?
P3 Ni1 P1 164.78(4) . . ?
P2 Ni1 Cl2 153.30(4) . . ?
P3 Ni1 Cl2 95.58(4) . . ?
P1 Ni1 Cl2 99.55(4) . . ?
P2 Ni1 Cl1 97.28(4) . . ?
P3 Ni1 Cl1 85.36(3) . . ?
P1 Ni1 Cl1 88.19(3) . . ?
Cl2 Ni1 Cl1 109.17(4) . . ?
C27 P3 C21 105.47(16) . . ?
C27 P3 C20 107.29(16) . . ?
C21 P3 C20 104.72(17) . . ?
C27 P3 Ni1 121.07(11) . . ?
C21 P3 Ni1 114.86(12) . . ?
C20 P3 Ni1 102.02(12) . . ?
O1 P2 O2 106.54(13) . . ?
O1 P2 C14 101.86(15) . . ?
O2 P2 C14 100.85(15) . . ?
O1 P2 Ni1 111.66(10) . . ?
O2 P2 Ni1 110.66(10) . . ?
C14 P2 Ni1 123.64(11) . . ?
C1 P1 C7 104.79(16) . . ?
C1 P1 C13 104.91(16) . . ?
C7 P1 C13 105.53(16) . . ?
C1 P1 Ni1 123.65(12) . . ?
C7 P1 Ni1 115.22(11) . . ?
C13 P1 Ni1 100.82(12) . . ?
C20 O2 P2 118.0(2) . . ?
C13 O1 P2 117.4(2) . . ?
C12 C7 C8 118.5(3) . . ?
C12 C7 P1 118.5(3) . . ?
C8 C7 P1 123.0(3) . . ?
C6 C1 C2 118.5(3) . . ?
C6 C1 P1 120.1(3) . . ?
C2 C1 P1 121.4(3) . . ?
C19 C14 C15 118.3(4) . . ?
C19 C14 P2 121.4(3) . . ?
C15 C14 P2 120.1(3) . . ?
C28 C27 C32 118.0(4) . . ?
C28 C27 P3 118.9(3) . . ?
C32 C27 P3 123.1(3) . . ?
C22 C21 C26 119.4(4) . . ?
C22 C21 P3 119.3(3) . . ?
C26 C21 P3 121.1(3) . . ?
O1 C13 P1 107.7(2) . . ?
O1 C13 H13A 110.2 . . ?
P1 C13 H13A 110.2 . . ?
O1 C13 H13B 110.2 . . ?
P1 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
O2 C20 P3 108.6(2) . . ?
O2 C20 H20A 110.0 . . ?
P3 C20 H20A 110.0 . . ?
O2 C20 H20B 110.0 . . ?
P3 C20 H20B 110.0 . . ?
H20A C20 H20B 108.4 . . ?
C18 C19 C14 120.2(4) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
C21 C22 C23 119.5(4) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C9 C8 C7 120.6(4) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C16 C15 C14 120.7(4) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C7 C12 C11 120.1(4) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C1 C6 C5 120.7(4) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C17 C16 C15 120.4(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C25 C26 C21 120.2(4) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C27 C32 C31 120.2(4) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C3 C2 C1 120.0(4) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C10 C9 C8 120.2(4) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 120.4(4) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C24 C23 C22 120.0(4) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.9(4) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C29 C30 C31 119.4(4) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C24 C25 C26 119.9(5) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C10 C11 C12 120.2(4) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C16 C17 C18 120.0(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 120.4(4) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C30 C31 C32 121.0(4) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C27 C28 C29 121.7(4) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C30 C29 C28 119.6(4) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
Cl3 C33 Cl4 110.9(3) . . ?
Cl3 C33 H33A 109.5 . . ?
Cl4 C33 H33A 109.5 . . ?
Cl3 C33 H33B 109.5 . . ?
Cl4 C33 H33B 109.5 . . ?
H33A C33 H33B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 P2 O2 C20 137.5(2) . . . . ?
C14 P2 O2 C20 -116.5(3) . . . . ?
Ni1 P2 O2 C20 15.9(3) . . . . ?
O2 P2 O1 C13 -118.0(2) . . . . ?
C14 P2 O1 C13 136.8(2) . . . . ?
Ni1 P2 O1 C13 3.0(3) . . . . ?
C1 P1 C7 C12 -104.0(3) . . . . ?
C13 P1 C7 C12 145.5(3) . . . . ?
Ni1 P1 C7 C12 35.3(3) . . . . ?
C1 P1 C7 C8 79.4(3) . . . . ?
C13 P1 C7 C8 -31.1(3) . . . . ?
Ni1 P1 C7 C8 -141.4(3) . . . . ?
C7 P1 C1 C6 27.3(4) . . . . ?
C13 P1 C1 C6 138.2(3) . . . . ?
Ni1 P1 C1 C6 -107.5(3) . . . . ?
C7 P1 C1 C2 -152.7(3) . . . . ?
C13 P1 C1 C2 -41.8(4) . . . . ?
Ni1 P1 C1 C2 72.5(4) . . . . ?
O1 P2 C14 C19 128.0(3) . . . . ?
O2 P2 C14 C19 18.3(3) . . . . ?
Ni1 P2 C14 C19 -105.7(3) . . . . ?
O1 P2 C14 C15 -57.6(3) . . . . ?
O2 P2 C14 C15 -167.3(3) . . . . ?
Ni1 P2 C14 C15 68.7(3) . . . . ?
C21 P3 C27 C28 -47.7(4) . . . . ?
C20 P3 C27 C28 -158.9(3) . . . . ?
Ni1 P3 C27 C28 84.9(4) . . . . ?
C21 P3 C27 C32 132.2(4) . . . . ?
C20 P3 C27 C32 21.0(4) . . . . ?
Ni1 P3 C27 C32 -95.2(3) . . . . ?
C27 P3 C21 C22 119.4(3) . . . . ?
C20 P3 C21 C22 -127.5(3) . . . . ?
Ni1 P3 C21 C22 -16.5(3) . . . . ?
C27 P3 C21 C26 -64.9(3) . . . . ?
C20 P3 C21 C26 48.2(3) . . . . ?
Ni1 P3 C21 C26 159.2(3) . . . . ?
P2 O1 C13 P1 -31.4(3) . . . . ?
C1 P1 C13 O1 172.9(2) . . . . ?
C7 P1 C13 O1 -76.8(3) . . . . ?
Ni1 P1 C13 O1 43.5(2) . . . . ?
P2 O2 C20 P3 15.1(3) . . . . ?
C27 P3 C20 O2 -165.8(2) . . . . ?
C21 P3 C20 O2 82.4(3) . . . . ?
Ni1 P3 C20 O2 -37.6(2) . . . . ?
C15 C14 C19 C18 -1.2(6) . . . . ?
P2 C14 C19 C18 173.3(3) . . . . ?
C26 C21 C22 C23 -0.3(6) . . . . ?
P3 C21 C22 C23 175.5(3) . . . . ?
C12 C7 C8 C9 -1.6(6) . . . . ?
P1 C7 C8 C9 175.0(3) . . . . ?
C19 C14 C15 C16 2.3(6) . . . . ?
P2 C14 C15 C16 -172.3(3) . . . . ?
C8 C7 C12 C11 0.2(6) . . . . ?
P1 C7 C12 C11 -176.6(3) . . . . ?
C2 C1 C6 C5 -0.1(6) . . . . ?
P1 C1 C6 C5 179.9(4) . . . . ?
C14 C15 C16 C17 -1.4(7) . . . . ?
C22 C21 C26 C25 1.4(6) . . . . ?
P3 C21 C26 C25 -174.3(3) . . . . ?
C28 C27 C32 C31 -0.9(7) . . . . ?
P3 C27 C32 C31 179.2(4) . . . . ?
C6 C1 C2 C3 -0.6(6) . . . . ?
P1 C1 C2 C3 179.4(4) . . . . ?
C7 C8 C9 C10 1.7(6) . . . . ?
C8 C9 C10 C11 -0.2(7) . . . . ?
C21 C22 C23 C24 -1.1(6) . . . . ?
C22 C23 C24 C25 1.3(7) . . . . ?
C1 C6 C5 C4 0.2(7) . . . . ?
C6 C5 C4 C3 0.2(8) . . . . ?
C5 C4 C3 C2 -0.9(8) . . . . ?
C1 C2 C3 C4 1.0(8) . . . . ?
C23 C24 C25 C26 -0.1(8) . . . . ?
C21 C26 C25 C24 -1.2(7) . . . . ?
C9 C10 C11 C12 -1.2(7) . . . . ?
C7 C12 C11 C10 1.2(7) . . . . ?
C15 C16 C17 C18 -0.5(7) . . . . ?
C16 C17 C18 C19 1.5(7) . . . . ?
C14 C19 C18 C17 -0.6(6) . . . . ?
C29 C30 C31 C32 0.4(9) . . . . ?
C27 C32 C31 C30 0.1(8) . . . . ?
C32 C27 C28 C29 1.2(7) . . . . ?
P3 C27 C28 C29 -178.9(4) . . . . ?
C31 C30 C29 C28 -0.1(8) . . . . ?
C27 C28 C29 C30 -0.7(8) . . . . ?

_refine_diff_density_max         0.581
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.072

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_LNiCNPr2
_database_code_depnum_ccdc_archive 'CCDC 2112708'
loop_
_audit_author_name
_audit_author_address
'Ganesan Mani'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2021-12-09 deposited with the CCDC.	2021-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H45 Cl2 F12 N2 Ni O2 P5'
_chemical_formula_weight         1110.25

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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.6099(10)
_cell_length_b                   22.192(2)
_cell_length_c                   20.122(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.369(3)
_cell_angle_gamma                90
_cell_volume                     4736.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    59211
_cell_measurement_theta_min      1.835
_cell_measurement_theta_max      26.413

_exptl_crystal_description       prism
_exptl_crystal_colour            orange-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_F_000             2264
_exptl_transmission_factor_min   0.6138
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.043
_exptl_absorpt_coefficient_mu    0.777
_shelx_estimated_absorpt_T_min   0.937
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6138
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine focused sealed tube'
_diffrn_measurement_device_type  'Bruker-D8 Venture APEX3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59211
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.835
_diffrn_reflns_theta_max         26.413
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9639
_reflns_number_gt                7886
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  ciftab
_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)+(0.0482P)²+2.7604P] 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         9639
_refine_ls_number_parameters     590
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0995
_refine_ls_wR_factor_gt          0.0928
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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 0.49358(3) 0.75214(2) 0.10080(2) 0.01284(8) Uani 1 1 d . . . . .
P3 P 0.37808(5) 0.66947(3) 0.10416(3) 0.01315(13) Uani 1 1 d . . . . .
P1 P 0.61676(5) 0.78798(3) 0.18130(3) 0.01433(13) Uani 1 1 d . . . . .
P2 P 0.34338(5) 0.79391(3) 0.15340(3) 0.01450(13) Uani 1 1 d . . . . .
O1 O 0.38942(14) 0.81586(7) 0.22540(7) 0.0174(3) Uani 1 1 d . . . . .
O2 O 0.22851(15) 0.74859(7) 0.16188(8) 0.0181(3) Uani 1 1 d . . . . .
N1 N 0.4717(2) 0.83544(9) -0.02001(10) 0.0222(4) Uani 1 1 d . . . . .
N2 N 0.71699(18) 0.69231(9) 0.04137(9) 0.0173(4) Uani 1 1 d . . . . .
C33 C 0.4778(2) 0.80560(10) 0.02633(12) 0.0173(5) Uani 1 1 d . . . . .
C22 C 0.2314(2) 0.59402(10) 0.02290(11) 0.0165(5) Uani 1 1 d . . . . .
H22 H 0.242166 0.564906 0.057185 0.020 Uiso 1 1 calc R U . . .
C7 C 0.6819(2) 0.86097(10) 0.16082(11) 0.0164(5) Uani 1 1 d . . . . .
C23 C 0.1595(2) 0.58047(11) -0.03320(11) 0.0190(5) Uani 1 1 d . . . . .
H23 H 0.122189 0.541736 -0.037863 0.023 Uiso 1 1 calc R U . . .
C27 C 0.4555(2) 0.60008(10) 0.12866(11) 0.0160(5) Uani 1 1 d . . . . .
C37 C 0.6291(2) 0.71291(10) 0.06400(11) 0.0153(5) Uani 1 1 d . . . . .
C4 C 0.9490(2) 0.67014(11) 0.25054(11) 0.0216(5) Uani 1 1 d . . . . .
H4 H 1.018885 0.645555 0.263069 0.026 Uiso 1 1 calc R U . . .
C2 C 0.7372(2) 0.67957(11) 0.20830(11) 0.0186(5) Uani 1 1 d . . . . .
H2 H 0.660671 0.661495 0.192975 0.022 Uiso 1 1 calc R U . . .
C21 C 0.2885(2) 0.65067(10) 0.02926(11) 0.0152(5) Uani 1 1 d . . . . .
C1 C 0.7470(2) 0.74218(10) 0.21186(11) 0.0169(5) Uani 1 1 d . . . . .
C6 C 0.8575(2) 0.76827(11) 0.23630(12) 0.0219(5) Uani 1 1 d . . . . .
H6 H 0.864238 0.810852 0.239644 0.026 Uiso 1 1 calc R U . . .
C13 C 0.5110(2) 0.79788(10) 0.25155(11) 0.0170(5) Uani 1 1 d . . . . .
H13A H 0.503746 0.759628 0.276487 0.020 Uiso 1 1 calc R U . . .
H13B H 0.544923 0.829113 0.282221 0.020 Uiso 1 1 calc R U . . .
C8 C 0.6752(2) 0.91101(11) 0.20160(12) 0.0210(5) Uani 1 1 d . . . . .
H8 H 0.635249 0.908261 0.243247 0.025 Uiso 1 1 calc R U . . .
C28 C 0.5164(2) 0.56697(11) 0.07994(12) 0.0208(5) Uani 1 1 d . . . . .
H28 H 0.512305 0.579953 0.034954 0.025 Uiso 1 1 calc R U . . .
C14 C 0.2658(2) 0.85902(10) 0.12025(11) 0.0167(5) Uani 1 1 d . . . . .
C9 C 0.7273(2) 0.96550(11) 0.18131(13) 0.0258(6) Uani 1 1 d . . . . .
H9 H 0.722288 0.999945 0.209150 0.031 Uiso 1 1 calc R U . . .
C19 C 0.3000(2) 0.91634(11) 0.14259(12) 0.0216(5) Uani 1 1 d . . . . .
H19 H 0.364769 0.921013 0.175595 0.026 Uiso 1 1 calc R U . . .
C39 C 0.8354(2) 0.66861(11) 0.01712(12) 0.0215(5) Uani 1 1 d . . . . .
H39 H 0.841756 0.678744 -0.031106 0.026 Uiso 1 1 calc R U . . .
C12 C 0.7400(2) 0.86564(11) 0.09957(12) 0.0224(5) Uani 1 1 d . . . . .
H12 H 0.743704 0.831544 0.071135 0.027 Uiso 1 1 calc R U . . .
C3 C 0.8388(2) 0.64372(11) 0.22710(11) 0.0213(5) Uani 1 1 d . . . . .
H3 H 0.832704 0.601107 0.223867 0.026 Uiso 1 1 calc R U . . .
C15 C 0.1735(2) 0.85233(12) 0.07042(12) 0.0239(5) Uani 1 1 d . . . . .
H15 H 0.151090 0.813345 0.054631 0.029 Uiso 1 1 calc R U . . .
C32 C 0.4628(2) 0.58077(11) 0.19439(12) 0.0218(5) Uani 1 1 d . . . . .
H32 H 0.422129 0.603117 0.227973 0.026 Uiso 1 1 calc R U . . .
C26 C 0.2704(2) 0.69317(11) -0.02076(12) 0.0233(5) Uani 1 1 d . . . . .
H26 H 0.308728 0.731717 -0.016806 0.028 Uiso 1 1 calc R U . . .
C5 C 0.9583(2) 0.73187(12) 0.25590(12) 0.0244(5) Uani 1 1 d . . . . .
H5 H 1.033849 0.749606 0.273023 0.029 Uiso 1 1 calc R U . . .
C10 C 0.7860(2) 0.96966(11) 0.12108(13) 0.0259(6) Uani 1 1 d . . . . .
H10 H 0.822203 1.006756 0.107720 0.031 Uiso 1 1 calc R U . . .
C29 C 0.5827(2) 0.51523(11) 0.09697(14) 0.0270(6) Uani 1 1 d . . . . .
H29 H 0.623722 0.492696 0.063684 0.032 Uiso 1 1 calc R U . . .
C18 C 0.2388(3) 0.96653(11) 0.11632(13) 0.0276(6) Uani 1 1 d . . . . .
H18 H 0.260112 1.005617 0.132211 0.033 Uiso 1 1 calc R U . . .
C20 C 0.2579(2) 0.68515(10) 0.16701(11) 0.0176(5) Uani 1 1 d . . . . .
H20A H 0.181458 0.660594 0.158158 0.021 Uiso 1 1 calc R U . . .
H20B H 0.291311 0.675477 0.212117 0.021 Uiso 1 1 calc R U . . .
C24 C 0.1415(2) 0.62322(12) -0.08274(12) 0.0258(6) Uani 1 1 d . . . . .
H24 H 0.091431 0.613875 -0.121121 0.031 Uiso 1 1 calc R U . . .
C17 C 0.1468(3) 0.95979(12) 0.06712(13) 0.0295(6) Uani 1 1 d . . . . .
H17 H 0.105504 0.994259 0.049015 0.035 Uiso 1 1 calc R U . . .
C11 C 0.7920(2) 0.91972(11) 0.08014(13) 0.0255(6) Uani 1 1 d . . . . .
H11 H 0.832012 0.922623 0.038530 0.031 Uiso 1 1 calc R U . . .
C40 C 0.9421(2) 0.69936(12) 0.05523(13) 0.0257(6) Uani 1 1 d . . . . .
H40A H 0.934688 0.743113 0.049813 0.039 Uiso 1 1 calc R U . . .
H40B H 1.022944 0.685798 0.038065 0.039 Uiso 1 1 calc R U . . .
H40C H 0.937606 0.689064 0.102478 0.039 Uiso 1 1 calc R U . . .
C31 C 0.5292(3) 0.52902(12) 0.21089(13) 0.0295(6) Uani 1 1 d . . . . .
H31 H 0.533718 0.515856 0.255811 0.035 Uiso 1 1 calc R U . . .
C16 C 0.1148(2) 0.90287(13) 0.04414(13) 0.0297(6) Uani 1 1 d . . . . .
H16 H 0.051953 0.898520 0.010047 0.036 Uiso 1 1 calc R U . . .
C25 C 0.1965(3) 0.67943(12) -0.07632(13) 0.0304(6) Uani 1 1 d . . . . .
H25 H 0.183569 0.708767 -0.110191 0.037 Uiso 1 1 calc R U . . .
C30 C 0.5890(3) 0.49644(11) 0.16247(14) 0.0296(6) Uani 1 1 d . . . . .
H30 H 0.634684 0.461016 0.174174 0.035 Uiso 1 1 calc R U . . .
C35 C 0.4547(3) 0.87340(13) -0.07869(13) 0.0329(6) Uani 1 1 d . . . . .
H35 H 0.510731 0.858407 -0.114362 0.039 Uiso 1 1 calc R U . . .
C38 C 0.8350(2) 0.60053(12) 0.02479(14) 0.0298(6) Uani 1 1 d . . . . .
H38A H 0.825768 0.590106 0.071755 0.045 Uiso 1 1 calc R U . . .
H38B H 0.914509 0.584062 0.008899 0.045 Uiso 1 1 calc R U . . .
H38C H 0.764467 0.583477 -0.001320 0.045 Uiso 1 1 calc R U . . .
C36 C 0.3198(3) 0.86823(14) -0.10243(13) 0.0355(7) Uani 1 1 d . . . . .
H36A H 0.300790 0.826106 -0.113314 0.053 Uiso 1 1 calc R U . . .
H36B H 0.306517 0.893240 -0.142123 0.053 Uiso 1 1 calc R U . . .
H36C H 0.264112 0.881972 -0.067350 0.053 Uiso 1 1 calc R U . . .
C34 C 0.4930(4) 0.93679(15) -0.0603(2) 0.0603(11) Uani 1 1 d . . . . .
H34A H 0.435226 0.952744 -0.027365 0.090 Uiso 1 1 calc R U . . .
H34B H 0.489657 0.962260 -0.100108 0.090 Uiso 1 1 calc R U . . .
H34C H 0.579099 0.936572 -0.041538 0.090 Uiso 1 1 calc R U . . .
P4 P 0.06687(6) 0.50440(3) 0.17930(3) 0.01845(14) Uani 1 1 d . . . . .
F2 F 0.07128(14) 0.43461(6) 0.20125(7) 0.0272(3) Uani 1 1 d . . . . .
F3 F -0.08261(13) 0.49929(6) 0.16851(7) 0.0258(3) Uani 1 1 d . . . . .
F5 F 0.06122(14) 0.57357(6) 0.15645(7) 0.0291(3) Uani 1 1 d . . . . .
F4 F 0.08560(15) 0.48429(6) 0.10371(7) 0.0310(4) Uani 1 1 d . . . . .
F1 F 0.04660(15) 0.52394(7) 0.25483(7) 0.0324(4) Uani 1 1 d . . . . .
F6 F 0.21518(14) 0.50937(7) 0.18962(9) 0.0402(4) Uani 1 1 d . . . . .
P5 P 0.14831(7) 0.17943(3) 0.11296(3) 0.02984(17) Uani 1 1 d . . . . .
F8 F 0.05662(19) 0.16865(8) 0.17338(9) 0.0507(5) Uani 1 1 d . . . . .
F11 F 0.2411(2) 0.19083(10) 0.05377(9) 0.0625(6) Uani 1 1 d . . . . .
F10 F 0.1287(2) 0.11105(8) 0.09090(10) 0.0673(6) Uani 1 1 d . . . . .
F12 F 0.0324(2) 0.19684(10) 0.06610(11) 0.0709(6) Uani 1 1 d . . . . .
F7 F 0.1598(3) 0.24811(9) 0.13311(11) 0.0790(8) Uani 1 1 d . . . . .
F9 F 0.2621(2) 0.16048(15) 0.15971(11) 0.0951(9) Uani 1 1 d . . . . .
Cl2 Cl 0.09072(7) 0.88144(3) 0.26043(3) 0.03350(17) Uani 1 1 d . . . . .
Cl1 Cl 0.04716(8) 0.85044(3) 0.39844(3) 0.04118(19) Uani 1 1 d . . . . .
C41 C 0.1558(3) 0.87897(15) 0.34124(15) 0.0414(7) Uani 1 1 d . . . . .
H41A H 0.181875 0.920060 0.354946 0.050 Uiso 1 1 calc R U . . .
H41B H 0.231940 0.853142 0.341738 0.050 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 C37 1.850(2) . ?
Ni1 C33 1.915(2) . ?
Ni1 P2 2.1447(6) . ?
Ni1 P1 2.2054(7) . ?
Ni1 P3 2.2081(6) . ?
P3 C27 1.808(2) . ?
P3 C21 1.811(2) . ?
P3 C20 1.850(2) . ?
P1 C1 1.811(2) . ?
P1 C7 1.812(2) . ?
P1 C13 1.839(2) . ?
P2 O2 1.5926(16) . ?
P2 O1 1.5941(16) . ?
P2 C14 1.784(2) . ?
O1 C13 1.438(3) . ?
O2 C20 1.445(3) . ?
N1 C33 1.144(3) . ?
N1 C35 1.458(3) . ?
N2 C37 1.143(3) . ?
N2 C39 1.457(3) . ?
C22 C23 1.381(3) . ?
C22 C21 1.400(3) . ?
C22 H22 0.9500 . ?
C7 C8 1.384(3) . ?
C7 C12 1.395(3) . ?
C23 C24 1.386(3) . ?
C23 H23 0.9500 . ?
C27 C32 1.391(3) . ?
C27 C28 1.396(3) . ?
C4 C5 1.378(4) . ?
C4 C3 1.381(4) . ?
C4 H4 0.9500 . ?
C2 C3 1.385(3) . ?
C2 C1 1.395(3) . ?
C2 H2 0.9500 . ?
C21 C26 1.389(3) . ?
C1 C6 1.387(3) . ?
C6 C5 1.390(4) . ?
C6 H6 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C8 C9 1.395(3) . ?
C8 H8 0.9500 . ?
C28 C29 1.385(3) . ?
C28 H28 0.9500 . ?
C14 C15 1.393(3) . ?
C14 C19 1.394(3) . ?
C9 C10 1.379(4) . ?
C9 H9 0.9500 . ?
C19 C18 1.388(4) . ?
C19 H19 0.9500 . ?
C39 C40 1.515(4) . ?
C39 C38 1.519(4) . ?
C39 H39 1.0000 . ?
C12 C11 1.381(3) . ?
C12 H12 0.9500 . ?
C3 H3 0.9500 . ?
C15 C16 1.382(4) . ?
C15 H15 0.9500 . ?
C32 C31 1.384(4) . ?
C32 H32 0.9500 . ?
C26 C25 1.384(3) . ?
C26 H26 0.9500 . ?
C5 H5 0.9500 . ?
C10 C11 1.383(4) . ?
C10 H10 0.9500 . ?
C29 C30 1.383(4) . ?
C29 H29 0.9500 . ?
C18 C17 1.381(4) . ?
C18 H18 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C24 C25 1.382(4) . ?
C24 H24 0.9500 . ?
C17 C16 1.385(4) . ?
C17 H17 0.9500 . ?
C11 H11 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C31 C30 1.380(4) . ?
C31 H31 0.9500 . ?
C16 H16 0.9500 . ?
C25 H25 0.9500 . ?
C30 H30 0.9500 . ?
C35 C36 1.502(4) . ?
C35 C34 1.508(5) . ?
C35 H35 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
P4 F6 1.5861(16) . ?
P4 F3 1.5996(15) . ?
P4 F1 1.5999(15) . ?
P4 F4 1.6021(15) . ?
P4 F5 1.6030(15) . ?
P4 F2 1.6110(15) . ?
P5 F9 1.570(2) . ?
P5 F12 1.579(2) . ?
P5 F7 1.581(2) . ?
P5 F11 1.5838(18) . ?
P5 F8 1.5932(17) . ?
P5 F10 1.593(2) . ?
Cl2 C41 1.752(3) . ?
Cl1 C41 1.766(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?

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
C37 Ni1 C33 91.88(9) . . ?
C37 Ni1 P2 173.94(7) . . ?
C33 Ni1 P2 93.80(7) . . ?
C37 Ni1 P1 90.64(7) . . ?
C33 Ni1 P1 112.99(7) . . ?
P2 Ni1 P1 85.18(2) . . ?
C37 Ni1 P3 93.34(7) . . ?
C33 Ni1 P3 120.02(7) . . ?
P2 Ni1 P3 85.67(2) . . ?
P1 Ni1 P3 126.63(2) . . ?
C27 P3 C21 104.87(10) . . ?
C27 P3 C20 106.84(10) . . ?
C21 P3 C20 104.80(11) . . ?
C27 P3 Ni1 117.85(8) . . ?
C21 P3 Ni1 116.52(8) . . ?
C20 P3 Ni1 104.88(8) . . ?
C1 P1 C7 106.66(11) . . ?
C1 P1 C13 106.30(10) . . ?
C7 P1 C13 108.13(10) . . ?
C1 P1 Ni1 118.74(8) . . ?
C7 P1 Ni1 112.20(8) . . ?
C13 P1 Ni1 104.24(8) . . ?
O2 P2 O1 108.32(9) . . ?
O2 P2 C14 101.78(10) . . ?
O1 P2 C14 102.76(10) . . ?
O2 P2 Ni1 111.07(6) . . ?
O1 P2 Ni1 111.44(6) . . ?
C14 P2 Ni1 120.47(7) . . ?
C13 O1 P2 120.04(13) . . ?
C20 O2 P2 117.28(14) . . ?
C33 N1 C35 176.1(2) . . ?
C37 N2 C39 175.0(2) . . ?
N1 C33 Ni1 176.5(2) . . ?
C23 C22 C21 120.0(2) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C8 C7 C12 119.6(2) . . ?
C8 C7 P1 123.84(17) . . ?
C12 C7 P1 116.50(17) . . ?
C22 C23 C24 120.2(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C32 C27 C28 119.3(2) . . ?
C32 C27 P3 122.43(18) . . ?
C28 C27 P3 118.14(18) . . ?
N2 C37 Ni1 175.4(2) . . ?
C5 C4 C3 120.5(2) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C3 C2 C1 120.1(2) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C26 C21 C22 119.4(2) . . ?
C26 C21 P3 120.48(18) . . ?
C22 C21 P3 120.01(17) . . ?
C6 C1 C2 119.7(2) . . ?
C6 C1 P1 121.18(18) . . ?
C2 C1 P1 119.09(18) . . ?
C1 C6 C5 119.8(2) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
O1 C13 P1 108.08(14) . . ?
O1 C13 H13A 110.1 . . ?
P1 C13 H13A 110.1 . . ?
O1 C13 H13B 110.1 . . ?
P1 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
C7 C8 C9 119.7(2) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C29 C28 C27 120.2(2) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C15 C14 C19 120.1(2) . . ?
C15 C14 P2 119.53(18) . . ?
C19 C14 P2 120.29(19) . . ?
C10 C9 C8 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C18 C19 C14 119.6(2) . . ?
C18 C19 H19 120.2 . . ?
C14 C19 H19 120.2 . . ?
N2 C39 C40 107.92(19) . . ?
N2 C39 C38 108.71(19) . . ?
C40 C39 C38 113.6(2) . . ?
N2 C39 H39 108.8 . . ?
C40 C39 H39 108.8 . . ?
C38 C39 H39 108.8 . . ?
C11 C12 C7 120.2(2) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C16 C15 C14 119.5(2) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C31 C32 C27 120.0(2) . . ?
C31 C32 H32 120.0 . . ?
C27 C32 H32 120.0 . . ?
C25 C26 C21 120.1(2) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C4 C5 C6 120.1(2) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C9 C10 C11 119.9(2) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C30 C29 C28 119.9(2) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C17 C18 C19 120.1(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
O2 C20 P3 106.59(14) . . ?
O2 C20 H20A 110.4 . . ?
P3 C20 H20A 110.4 . . ?
O2 C20 H20B 110.4 . . ?
P3 C20 H20B 110.4 . . ?
H20A C20 H20B 108.6 . . ?
C25 C24 C23 120.0(2) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C12 C11 C10 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C30 C31 C32 120.4(2) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C15 C16 C17 120.5(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C24 C25 C26 120.3(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C31 C30 C29 120.1(2) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
N1 C35 C36 108.2(2) . . ?
N1 C35 C34 108.2(2) . . ?
C36 C35 C34 113.5(3) . . ?
N1 C35 H35 108.9 . . ?
C36 C35 H35 108.9 . . ?
C34 C35 H35 108.9 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
F6 P4 F3 179.71(10) . . ?
F6 P4 F1 90.69(9) . . ?
F3 P4 F1 89.59(8) . . ?
F6 P4 F4 89.92(9) . . ?
F3 P4 F4 89.80(8) . . ?
F1 P4 F4 179.27(9) . . ?
F6 P4 F5 90.06(9) . . ?
F3 P4 F5 89.93(8) . . ?
F1 P4 F5 90.46(8) . . ?
F4 P4 F5 89.94(8) . . ?
F6 P4 F2 90.50(9) . . ?
F3 P4 F2 89.50(8) . . ?
F1 P4 F2 90.21(8) . . ?
F4 P4 F2 89.38(8) . . ?
F5 P4 F2 179.12(9) . . ?
F9 P5 F12 178.56(16) . . ?
F9 P5 F7 92.94(17) . . ?
F12 P5 F7 88.35(15) . . ?
F9 P5 F11 90.59(13) . . ?
F12 P5 F11 90.06(12) . . ?
F7 P5 F11 89.63(11) . . ?
F9 P5 F8 88.70(12) . . ?
F12 P5 F8 90.67(12) . . ?
F7 P5 F8 89.63(10) . . ?
F11 P5 F8 178.95(13) . . ?
F9 P5 F10 90.30(15) . . ?
F12 P5 F10 88.41(13) . . ?
F7 P5 F10 176.64(15) . . ?
F11 P5 F10 91.26(11) . . ?
F8 P5 F10 89.52(11) . . ?
Cl2 C41 Cl1 111.52(16) . . ?
Cl2 C41 H41A 109.3 . . ?
Cl1 C41 H41A 109.3 . . ?
Cl2 C41 H41B 109.3 . . ?
Cl1 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 P2 O1 C13 112.19(16) . . . . ?
C14 P2 O1 C13 -140.62(16) . . . . ?
Ni1 P2 O1 C13 -10.28(17) . . . . ?
O1 P2 O2 C20 -91.89(16) . . . . ?
C14 P2 O2 C20 160.26(16) . . . . ?
Ni1 P2 O2 C20 30.80(16) . . . . ?
C1 P1 C7 C8 -100.1(2) . . . . ?
C13 P1 C7 C8 13.9(2) . . . . ?
Ni1 P1 C7 C8 128.3(2) . . . . ?
C1 P1 C7 C12 80.9(2) . . . . ?
C13 P1 C7 C12 -165.12(18) . . . . ?
Ni1 P1 C7 C12 -50.7(2) . . . . ?
C21 C22 C23 C24 -1.2(3) . . . . ?
C21 P3 C27 C32 -137.2(2) . . . . ?
C20 P3 C27 C32 -26.4(2) . . . . ?
Ni1 P3 C27 C32 91.2(2) . . . . ?
C21 P3 C27 C28 46.7(2) . . . . ?
C20 P3 C27 C28 157.63(18) . . . . ?
Ni1 P3 C27 C28 -84.77(19) . . . . ?
C23 C22 C21 C26 1.0(3) . . . . ?
C23 C22 C21 P3 177.76(17) . . . . ?
C27 P3 C21 C26 -147.12(19) . . . . ?
C20 P3 C21 C26 100.5(2) . . . . ?
Ni1 P3 C21 C26 -14.8(2) . . . . ?
C27 P3 C21 C22 36.2(2) . . . . ?
C20 P3 C21 C22 -76.18(19) . . . . ?
Ni1 P3 C21 C22 168.44(15) . . . . ?
C3 C2 C1 C6 -2.1(3) . . . . ?
C3 C2 C1 P1 175.54(17) . . . . ?
C7 P1 C1 C6 21.1(2) . . . . ?
C13 P1 C1 C6 -94.1(2) . . . . ?
Ni1 P1 C1 C6 149.01(16) . . . . ?
C7 P1 C1 C2 -156.45(18) . . . . ?
C13 P1 C1 C2 88.34(19) . . . . ?
Ni1 P1 C1 C2 -28.6(2) . . . . ?
C2 C1 C6 C5 1.2(3) . . . . ?
P1 C1 C6 C5 -176.38(18) . . . . ?
P2 O1 C13 P1 30.2(2) . . . . ?
C1 P1 C13 O1 -161.13(14) . . . . ?
C7 P1 C13 O1 84.67(16) . . . . ?
Ni1 P1 C13 O1 -34.89(15) . . . . ?
C12 C7 C8 C9 -0.5(4) . . . . ?
P1 C7 C8 C9 -179.46(19) . . . . ?
C32 C27 C28 C29 0.4(4) . . . . ?
P3 C27 C28 C29 176.53(19) . . . . ?
O2 P2 C14 C15 -43.5(2) . . . . ?
O1 P2 C14 C15 -155.62(18) . . . . ?
Ni1 P2 C14 C15 79.77(19) . . . . ?
O2 P2 C14 C19 138.43(18) . . . . ?
O1 P2 C14 C19 26.3(2) . . . . ?
Ni1 P2 C14 C19 -98.29(18) . . . . ?
C7 C8 C9 C10 -0.4(4) . . . . ?
C15 C14 C19 C18 2.0(3) . . . . ?
P2 C14 C19 C18 180.00(18) . . . . ?
C8 C7 C12 C11 0.9(4) . . . . ?
P1 C7 C12 C11 180.0(2) . . . . ?
C5 C4 C3 C2 0.5(4) . . . . ?
C1 C2 C3 C4 1.2(3) . . . . ?
C19 C14 C15 C16 -1.0(3) . . . . ?
P2 C14 C15 C16 -179.09(19) . . . . ?
C28 C27 C32 C31 -0.4(4) . . . . ?
P3 C27 C32 C31 -176.37(19) . . . . ?
C22 C21 C26 C25 0.0(4) . . . . ?
P3 C21 C26 C25 -176.8(2) . . . . ?
C3 C4 C5 C6 -1.4(4) . . . . ?
C1 C6 C5 C4 0.6(4) . . . . ?
C8 C9 C10 C11 0.8(4) . . . . ?
C27 C28 C29 C30 -0.3(4) . . . . ?
C14 C19 C18 C17 -1.7(4) . . . . ?
P2 O2 C20 P3 -42.60(19) . . . . ?
C27 P3 C20 O2 160.07(14) . . . . ?
C21 P3 C20 O2 -89.00(16) . . . . ?
Ni1 P3 C20 O2 34.24(16) . . . . ?
C22 C23 C24 C25 0.5(4) . . . . ?
C19 C18 C17 C16 0.4(4) . . . . ?
C7 C12 C11 C10 -0.5(4) . . . . ?
C9 C10 C11 C12 -0.3(4) . . . . ?
C27 C32 C31 C30 0.3(4) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C18 C17 C16 C15 0.5(4) . . . . ?
C23 C24 C25 C26 0.5(4) . . . . ?
C21 C26 C25 C24 -0.7(4) . . . . ?
C32 C31 C30 C29 -0.2(4) . . . . ?
C28 C29 C30 C31 0.2(4) . . . . ?

_refine_diff_density_max         0.706
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_LNiClCNXylyl
_database_code_depnum_ccdc_archive 'CCDC 2112706'
loop_
_audit_author_name
_audit_author_address
'Ganesan Mani'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2021-12-09 deposited with the CCDC.	2021-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H38 Cl F6 N Ni O2 P4'
_chemical_formula_weight         908.76

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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.4860(7)
_cell_length_b                   13.2706(9)
_cell_length_c                   29.888(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.166(3)
_cell_angle_gamma                90
_cell_volume                     4158.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    81157
_cell_measurement_theta_min      2.350
_cell_measurement_theta_max      27.199

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_F_000             1864
_exptl_transmission_factor_min   0.6969
_exptl_transmission_factor_max   0.7455
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    0.748
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6969
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine focused sealed tube'
_diffrn_measurement_device_type  'Bruker-D8 Venture APEX3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81157
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.350
_diffrn_reflns_theta_max         27.199
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9234
_reflns_number_gt                5465
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  ciftab
_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)+(0.0706P)²+4.5194P] 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         9234
_refine_ls_number_parameters     507
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1781
_refine_ls_wR_factor_gt          0.1319
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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_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 0.13999(5) 0.79080(4) 0.16392(2) 0.04561(16) Uani 1 1 d . . . . .
Cl1 Cl 0.11605(11) 0.94731(8) 0.19972(4) 0.0622(3) Uani 1 1 d . . . . .
P1 P -0.01381(10) 0.68122(8) 0.17365(3) 0.0459(2) Uani 1 1 d . . . . .
P3 P 0.33635(10) 0.79824(8) 0.13847(4) 0.0486(3) Uani 1 1 d . . . . .
P2 P 0.22597(10) 0.71636(9) 0.22068(4) 0.0519(3) Uani 1 1 d . . . . .
O2 O 0.3742(3) 0.6969(2) 0.21412(10) 0.0633(8) Uani 1 1 d . . . . .
O1 O 0.1632(3) 0.6093(2) 0.22965(10) 0.0656(8) Uani 1 1 d . . . . .
N1 N 0.0055(4) 0.8657(3) 0.08135(13) 0.0625(10) Uani 1 1 d . . . . .
C7 C -0.1387(4) 0.7117(3) 0.21215(13) 0.0464(9) Uani 1 1 d . . . . .
C27 C 0.3680(4) 0.7721(3) 0.08046(14) 0.0549(10) Uani 1 1 d . . . . .
C21 C 0.4209(4) 0.9141(3) 0.14991(14) 0.0545(10) Uani 1 1 d . . . . .
C1 C -0.0958(4) 0.6328(3) 0.12440(13) 0.0514(10) Uani 1 1 d . . . . .
C33 C 0.0618(4) 0.8370(3) 0.11219(15) 0.0540(10) Uani 1 1 d . . . . .
C14 C 0.2277(5) 0.7731(4) 0.27463(15) 0.0666(13) Uani 1 1 d . . . . .
C8 C -0.2223(4) 0.6364(3) 0.22549(15) 0.0608(11) Uani 1 1 d . . . . .
H22 H -0.215103 0.571676 0.213923 0.073 Uiso 1 1 calc R U . . .
C11 C -0.2440(5) 0.8260(4) 0.26056(17) 0.0722(13) Uani 1 1 d . . . . .
H25 H -0.251807 0.890190 0.272715 0.087 Uiso 1 1 calc R U . . .
C12 C -0.1500(4) 0.8068(3) 0.22976(15) 0.0597(11) Uani 1 1 d . . . . .
H26 H -0.095037 0.857922 0.221099 0.072 Uiso 1 1 calc R U . . .
C10 C -0.3249(5) 0.7516(4) 0.27311(17) 0.0739(14) Uani 1 1 d . . . . .
H24 H -0.387518 0.765014 0.293878 0.089 Uiso 1 1 calc R U . . .
C13 C 0.0667(4) 0.5711(3) 0.19951(15) 0.0593(11) Uani 1 1 d . . . . .
H20A H 0.005937 0.530502 0.215625 0.071 Uiso 1 1 calc R U . . .
H20B H 0.104905 0.529510 0.176687 0.071 Uiso 1 1 calc R U . . .
C26 C 0.3728(5) 1.0006(3) 0.13053(16) 0.0661(12) Uani 1 1 d . . . . .
H8 H 0.295356 0.998074 0.114826 0.079 Uiso 1 1 calc R U . . .
C28 C 0.4680(5) 0.8155(4) 0.05804(17) 0.0733(14) Uani 1 1 d . . . . .
H6 H 0.520128 0.862452 0.072570 0.088 Uiso 1 1 calc R U . . .
C34 C -0.0794(4) 0.9085(4) 0.04946(17) 0.0665(13) Uani 1 1 d . . . . .
C9 C -0.3144(5) 0.6575(4) 0.25537(17) 0.0735(14) Uani 1 1 d . . . . .
H23 H -0.370923 0.607294 0.263793 0.088 Uiso 1 1 calc R U . . .
C22 C 0.5313(5) 0.9208(4) 0.17558(18) 0.0780(14) Uani 1 1 d . . . . .
H12 H 0.564521 0.864067 0.189914 0.094 Uiso 1 1 calc R U . . .
C19 C 0.3245(6) 0.8408(4) 0.2861(2) 0.0867(17) Uani 1 1 d . . . . .
H15 H 0.388832 0.854507 0.266033 0.104 Uiso 1 1 calc R U . . .
C2 C -0.0352(5) 0.5684(4) 0.09599(16) 0.0695(13) Uani 1 1 d . . . . .
H32 H 0.047458 0.546604 0.102392 0.083 Uiso 1 1 calc R U . . .
C20 C 0.4201(4) 0.6971(3) 0.16908(15) 0.0606(11) Uani 1 1 d . . . . .
H13A H 0.403117 0.632625 0.154888 0.073 Uiso 1 1 calc R U . . .
H13B H 0.511359 0.708969 0.169220 0.073 Uiso 1 1 calc R U . . .
C6 C -0.2167(5) 0.6649(4) 0.11375(17) 0.0816(16) Uani 1 1 d . . . . .
H28 H -0.258201 0.709644 0.132456 0.098 Uiso 1 1 calc R U . . .
C40 C -0.0906(5) 0.8651(4) 0.00750(18) 0.0781(15) Uani 1 1 d . . . . .
C24 C 0.5470(6) 1.0961(5) 0.1589(2) 0.0895(18) Uani 1 1 d . . . . .
H10 H 0.590714 1.156915 0.161453 0.107 Uiso 1 1 calc R U . . .
C25 C 0.4372(6) 1.0905(4) 0.13398(19) 0.0815(15) Uani 1 1 d . . . . .
H9 H 0.405719 1.147461 0.119339 0.098 Uiso 1 1 calc R U . . .
C30 C 0.4192(7) 0.7211(5) -0.0072(2) 0.0920(18) Uani 1 1 d . . . . .
H4 H 0.437810 0.702582 -0.036366 0.110 Uiso 1 1 calc R U . . .
C32 C 0.2929(6) 0.7040(4) 0.05764(18) 0.0808(15) Uani 1 1 d . . . . .
H2 H 0.223896 0.674626 0.071725 0.097 Uiso 1 1 calc R U . . .
C29 C 0.4911(6) 0.7896(5) 0.0142(2) 0.0905(18) Uani 1 1 d . . . . .
H5 H 0.557692 0.820407 -0.000694 0.109 Uiso 1 1 calc R U . . .
C3 C -0.1000(7) 0.5359(4) 0.05703(18) 0.0915(18) Uani 1 1 d . . . . .
H31 H -0.059803 0.491870 0.037640 0.110 Uiso 1 1 calc R U . . .
C18 C 0.3246(9) 0.8870(5) 0.3270(3) 0.116(3) Uani 1 1 d . . . . .
H16 H 0.390112 0.930916 0.335261 0.140 Uiso 1 1 calc R U . . .
C23 C 0.5922(6) 1.0133(5) 0.1798(2) 0.0958(18) Uani 1 1 d . . . . .
H11 H 0.665980 1.018113 0.197408 0.115 Uiso 1 1 calc R U . . .
C41 C -0.0138(7) 0.7761(5) -0.0057(2) 0.108(2) Uani 1 1 d . . . . .
H41A H 0.074733 0.794315 -0.006241 0.162 Uiso 1 1 calc R U . . .
H41B H -0.041139 0.753682 -0.034883 0.162 Uiso 1 1 calc R U . . .
H41C H -0.025441 0.722739 0.015549 0.162 Uiso 1 1 calc R U . . .
C35 C -0.1473(5) 0.9901(5) 0.0631(2) 0.0887(17) Uani 1 1 d . . . . .
C17 C 0.2286(12) 0.8682(7) 0.3552(3) 0.137(4) Uani 1 1 d . . . . .
H17 H 0.229617 0.899736 0.383022 0.164 Uiso 1 1 calc R U . . .
C31 C 0.3188(7) 0.6785(5) 0.0138(2) 0.100(2) Uani 1 1 d . . . . .
H3 H 0.267383 0.632034 -0.001371 0.120 Uiso 1 1 calc R U . . .
C4 C -0.2199(8) 0.5677(5) 0.04728(19) 0.0967(19) Uani 1 1 d . . . . .
H30 H -0.261943 0.545658 0.021388 0.116 Uiso 1 1 calc R U . . .
C15 C 0.1298(7) 0.7543(5) 0.30326(19) 0.0971(19) Uani 1 1 d . . . . .
H19 H 0.064918 0.709350 0.295596 0.116 Uiso 1 1 calc R U . . .
C5 C -0.2769(7) 0.6305(5) 0.0750(2) 0.109(2) Uani 1 1 d . . . . .
H29 H -0.359486 0.652065 0.068263 0.131 Uiso 1 1 calc R U . . .
C39 C -0.1786(7) 0.9087(6) -0.0215(2) 0.105(2) Uani 1 1 d . . . . .
H39 H -0.190315 0.882196 -0.050091 0.126 Uiso 1 1 calc R U . . .
C38 C -0.2486(7) 0.9899(7) -0.0089(3) 0.124(3) Uani 1 1 d . . . . .
H38 H -0.306921 1.018080 -0.029161 0.149 Uiso 1 1 calc R U . . .
C37 C -0.2353(6) 1.0305(6) 0.0323(3) 0.113(2) Uani 1 1 d . . . . .
H37 H -0.284949 1.085486 0.040307 0.135 Uiso 1 1 calc R U . . .
C36 C -0.1297(8) 1.0352(6) 0.1081(3) 0.137(3) Uani 1 1 d . . . . .
H36A H -0.150692 0.986325 0.130499 0.205 Uiso 1 1 calc R U . . .
H36B H -0.184437 1.092760 0.110823 0.205 Uiso 1 1 calc R U . . .
H36C H -0.042448 1.055726 0.112298 0.205 Uiso 1 1 calc R U . . .
C16 C 0.1309(10) 0.8052(8) 0.3447(2) 0.131(3) Uani 1 1 d . . . . .
H18 H 0.065031 0.795653 0.364664 0.157 Uiso 1 1 calc R U . . .
P4 P 0.30694(16) 0.40019(11) 0.09712(5) 0.0837(4) Uani 1 1 d . . . . .
F3 F 0.2861(5) 0.4898(4) 0.12960(17) 0.170(2) Uani 1 1 d . . . . .
F6 F 0.3166(5) 0.3111(4) 0.06241(19) 0.177(2) Uani 1 1 d . . . . .
F5 F 0.4036(5) 0.3438(4) 0.1261(2) 0.192(2) Uani 1 1 d . . . . .
F4 F 0.1930(5) 0.3483(4) 0.11903(18) 0.173(2) Uani 1 1 d . . . . .
F2 F 0.2141(6) 0.4525(4) 0.06332(15) 0.174(2) Uani 1 1 d . . . . .
F1 F 0.4220(5) 0.4567(4) 0.0766(2) 0.196(3) 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 C33 1.841(5) . ?
Ni1 P2 2.1459(12) . ?
Ni1 P1 2.1953(11) . ?
Ni1 P3 2.2118(12) . ?
Ni1 Cl1 2.3522(12) . ?
P1 C7 1.807(4) . ?
P1 C1 1.808(4) . ?
P1 C13 1.849(4) . ?
P3 C21 1.804(4) . ?
P3 C27 1.805(4) . ?
P3 C20 1.837(4) . ?
P2 O1 1.590(3) . ?
P2 O2 1.591(3) . ?
P2 C14 1.779(5) . ?
O2 C20 1.439(5) . ?
O1 C13 1.434(5) . ?
N1 C33 1.149(5) . ?
N1 C34 1.410(6) . ?
C7 C12 1.374(6) . ?
C7 C8 1.393(6) . ?
C27 C32 1.372(6) . ?
C27 C28 1.382(6) . ?
C21 C26 1.377(6) . ?
C21 C22 1.378(6) . ?
C1 C6 1.369(6) . ?
C1 C2 1.370(6) . ?
C14 C15 1.373(8) . ?
C14 C19 1.393(7) . ?
C8 C9 1.358(6) . ?
C8 H22 0.9300 . ?
C11 C10 1.359(7) . ?
C11 C12 1.386(6) . ?
C11 H25 0.9300 . ?
C12 H26 0.9300 . ?
C10 C9 1.362(7) . ?
C10 H24 0.9300 . ?
C13 H20A 0.9700 . ?
C13 H20B 0.9700 . ?
C26 C25 1.374(7) . ?
C26 H8 0.9300 . ?
C28 C29 1.381(7) . ?
C28 H6 0.9300 . ?
C34 C35 1.362(8) . ?
C34 C40 1.383(7) . ?
C9 H23 0.9300 . ?
C22 C23 1.388(8) . ?
C22 H12 0.9300 . ?
C19 C18 1.367(8) . ?
C19 H15 0.9300 . ?
C2 C3 1.404(7) . ?
C2 H32 0.9300 . ?
C20 H13A 0.9700 . ?
C20 H13B 0.9700 . ?
C6 C5 1.385(7) . ?
C6 H28 0.9300 . ?
C40 C39 1.381(8) . ?
C40 C41 1.487(9) . ?
C24 C23 1.345(8) . ?
C24 C25 1.361(8) . ?
C24 H10 0.9300 . ?
C25 H9 0.9300 . ?
C30 C29 1.336(8) . ?
C30 C31 1.359(9) . ?
C30 H4 0.9300 . ?
C32 C31 1.387(8) . ?
C32 H2 0.9300 . ?
C29 H5 0.9300 . ?
C3 C4 1.352(9) . ?
C3 H31 0.9300 . ?
C18 C17 1.350(12) . ?
C18 H16 0.9300 . ?
C23 H11 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C35 C37 1.396(8) . ?
C35 C36 1.482(9) . ?
C17 C16 1.354(12) . ?
C17 H17 0.9300 . ?
C31 H3 0.9300 . ?
C4 C5 1.327(9) . ?
C4 H30 0.9300 . ?
C15 C16 1.412(10) . ?
C15 H19 0.9300 . ?
C5 H29 0.9300 . ?
C39 C38 1.361(10) . ?
C39 H39 0.9300 . ?
C38 C37 1.350(11) . ?
C38 H38 0.9300 . ?
C37 H37 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C16 H18 0.9300 . ?
P4 F5 1.517(5) . ?
P4 F4 1.537(5) . ?
P4 F2 1.553(5) . ?
P4 F3 1.553(4) . ?
P4 F1 1.558(5) . ?
P4 F6 1.578(5) . ?

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
C33 Ni1 P2 172.04(14) . . ?
C33 Ni1 P1 90.91(13) . . ?
P2 Ni1 P1 83.58(4) . . ?
C33 Ni1 P3 95.65(13) . . ?
P2 Ni1 P3 85.03(4) . . ?
P1 Ni1 P3 140.06(4) . . ?
C33 Ni1 Cl1 92.19(14) . . ?
P2 Ni1 Cl1 95.38(5) . . ?
P1 Ni1 Cl1 116.05(4) . . ?
P3 Ni1 Cl1 103.05(4) . . ?
C7 P1 C1 105.03(19) . . ?
C7 P1 C13 103.98(19) . . ?
C1 P1 C13 105.3(2) . . ?
C7 P1 Ni1 118.69(14) . . ?
C1 P1 Ni1 117.79(13) . . ?
C13 P1 Ni1 104.38(14) . . ?
C21 P3 C27 104.3(2) . . ?
C21 P3 C20 107.4(2) . . ?
C27 P3 C20 104.1(2) . . ?
C21 P3 Ni1 115.49(14) . . ?
C27 P3 Ni1 120.81(15) . . ?
C20 P3 Ni1 103.59(14) . . ?
O1 P2 O2 106.49(17) . . ?
O1 P2 C14 102.8(2) . . ?
O2 P2 C14 100.9(2) . . ?
O1 P2 Ni1 112.08(12) . . ?
O2 P2 Ni1 111.91(12) . . ?
C14 P2 Ni1 121.20(15) . . ?
C20 O2 P2 117.4(3) . . ?
C13 O1 P2 120.0(3) . . ?
C33 N1 C34 169.2(5) . . ?
C12 C7 C8 119.3(4) . . ?
C12 C7 P1 121.3(3) . . ?
C8 C7 P1 119.4(3) . . ?
C32 C27 C28 117.9(4) . . ?
C32 C27 P3 119.3(4) . . ?
C28 C27 P3 122.8(4) . . ?
C26 C21 C22 118.5(4) . . ?
C26 C21 P3 117.1(3) . . ?
C22 C21 P3 124.4(4) . . ?
C6 C1 C2 119.3(4) . . ?
C6 C1 P1 120.1(3) . . ?
C2 C1 P1 120.5(4) . . ?
N1 C33 Ni1 175.5(4) . . ?
C15 C14 C19 120.9(5) . . ?
C15 C14 P2 119.6(5) . . ?
C19 C14 P2 119.4(4) . . ?
C9 C8 C7 120.0(4) . . ?
C9 C8 H22 120.0 . . ?
C7 C8 H22 120.0 . . ?
C10 C11 C12 120.4(5) . . ?
C10 C11 H25 119.8 . . ?
C12 C11 H25 119.8 . . ?
C7 C12 C11 119.4(4) . . ?
C7 C12 H26 120.3 . . ?
C11 C12 H26 120.3 . . ?
C11 C10 C9 120.2(4) . . ?
C11 C10 H24 119.9 . . ?
C9 C10 H24 119.9 . . ?
O1 C13 P1 107.0(3) . . ?
O1 C13 H20A 110.3 . . ?
P1 C13 H20A 110.3 . . ?
O1 C13 H20B 110.3 . . ?
P1 C13 H20B 110.3 . . ?
H20A C13 H20B 108.6 . . ?
C25 C26 C21 121.1(5) . . ?
C25 C26 H8 119.4 . . ?
C21 C26 H8 119.4 . . ?
C29 C28 C27 120.4(5) . . ?
C29 C28 H6 119.8 . . ?
C27 C28 H6 119.8 . . ?
C35 C34 C40 124.5(5) . . ?
C35 C34 N1 116.4(5) . . ?
C40 C34 N1 119.1(5) . . ?
C8 C9 C10 120.6(5) . . ?
C8 C9 H23 119.7 . . ?
C10 C9 H23 119.7 . . ?
C21 C22 C23 119.1(5) . . ?
C21 C22 H12 120.5 . . ?
C23 C22 H12 120.5 . . ?
C18 C19 C14 119.8(7) . . ?
C18 C19 H15 120.1 . . ?
C14 C19 H15 120.1 . . ?
C1 C2 C3 118.9(5) . . ?
C1 C2 H32 120.6 . . ?
C3 C2 H32 120.6 . . ?
O2 C20 P3 107.6(3) . . ?
O2 C20 H13A 110.2 . . ?
P3 C20 H13A 110.2 . . ?
O2 C20 H13B 110.2 . . ?
P3 C20 H13B 110.2 . . ?
H13A C20 H13B 108.5 . . ?
C1 C6 C5 119.8(5) . . ?
C1 C6 H28 120.1 . . ?
C5 C6 H28 120.1 . . ?
C39 C40 C34 116.0(6) . . ?
C39 C40 C41 121.7(6) . . ?
C34 C40 C41 122.3(5) . . ?
C23 C24 C25 119.7(5) . . ?
C23 C24 H10 120.2 . . ?
C25 C24 H10 120.2 . . ?
C24 C25 C26 119.8(5) . . ?
C24 C25 H9 120.1 . . ?
C26 C25 H9 120.1 . . ?
C29 C30 C31 119.8(5) . . ?
C29 C30 H4 120.1 . . ?
C31 C30 H4 120.1 . . ?
C27 C32 C31 120.6(6) . . ?
C27 C32 H2 119.7 . . ?
C31 C32 H2 119.7 . . ?
C30 C29 C28 121.0(6) . . ?
C30 C29 H5 119.5 . . ?
C28 C29 H5 119.5 . . ?
C4 C3 C2 121.0(5) . . ?
C4 C3 H31 119.5 . . ?
C2 C3 H31 119.5 . . ?
C17 C18 C19 119.2(8) . . ?
C17 C18 H16 120.4 . . ?
C19 C18 H16 120.4 . . ?
C24 C23 C22 121.6(6) . . ?
C24 C23 H11 119.2 . . ?
C22 C23 H11 119.2 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C34 C35 C37 116.8(6) . . ?
C34 C35 C36 122.4(5) . . ?
C37 C35 C36 120.8(6) . . ?
C18 C17 C16 122.7(8) . . ?
C18 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
C30 C31 C32 120.2(6) . . ?
C30 C31 H3 119.9 . . ?
C32 C31 H3 119.9 . . ?
C5 C4 C3 119.4(6) . . ?
C5 C4 H30 120.3 . . ?
C3 C4 H30 120.3 . . ?
C14 C15 C16 117.9(7) . . ?
C14 C15 H19 121.1 . . ?
C16 C15 H19 121.1 . . ?
C4 C5 C6 121.7(6) . . ?
C4 C5 H29 119.2 . . ?
C6 C5 H29 119.2 . . ?
C38 C39 C40 121.0(7) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C37 C38 C39 121.5(7) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 H38 119.3 . . ?
C38 C37 C35 120.2(7) . . ?
C38 C37 H37 119.9 . . ?
C35 C37 H37 119.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C17 C16 C15 119.4(8) . . ?
C17 C16 H18 120.3 . . ?
C15 C16 H18 120.3 . . ?
F5 P4 F4 93.0(3) . . ?
F5 P4 F2 174.2(4) . . ?
F4 P4 F2 89.7(3) . . ?
F5 P4 F3 97.0(4) . . ?
F4 P4 F3 87.5(3) . . ?
F2 P4 F3 88.3(3) . . ?
F5 P4 F1 87.1(3) . . ?
F4 P4 F1 177.4(3) . . ?
F2 P4 F1 90.5(3) . . ?
F3 P4 F1 89.9(3) . . ?
F5 P4 F6 87.4(3) . . ?
F4 P4 F6 90.3(3) . . ?
F2 P4 F6 87.5(3) . . ?
F3 P4 F6 175.2(3) . . ?
F1 P4 F6 92.3(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 P2 O2 C20 102.0(3) . . . . ?
C14 P2 O2 C20 -151.0(3) . . . . ?
Ni1 P2 O2 C20 -20.8(3) . . . . ?
O2 P2 O1 C13 -118.9(3) . . . . ?
C14 P2 O1 C13 135.5(3) . . . . ?
Ni1 P2 O1 C13 3.8(4) . . . . ?
C1 P1 C7 C12 -124.0(4) . . . . ?
C13 P1 C7 C12 125.6(4) . . . . ?
Ni1 P1 C7 C12 10.3(4) . . . . ?
C1 P1 C7 C8 58.4(4) . . . . ?
C13 P1 C7 C8 -52.0(4) . . . . ?
Ni1 P1 C7 C8 -167.4(3) . . . . ?
C21 P3 C27 C32 -163.6(4) . . . . ?
C20 P3 C27 C32 84.0(4) . . . . ?
Ni1 P3 C27 C32 -31.6(4) . . . . ?
C21 P3 C27 C28 18.7(4) . . . . ?
C20 P3 C27 C28 -93.8(4) . . . . ?
Ni1 P3 C27 C28 150.6(3) . . . . ?
C27 P3 C21 C26 70.8(4) . . . . ?
C20 P3 C21 C26 -179.2(3) . . . . ?
Ni1 P3 C21 C26 -64.2(4) . . . . ?
C27 P3 C21 C22 -107.4(4) . . . . ?
C20 P3 C21 C22 2.6(5) . . . . ?
Ni1 P3 C21 C22 117.6(4) . . . . ?
C7 P1 C1 C6 28.9(4) . . . . ?
C13 P1 C1 C6 138.4(4) . . . . ?
Ni1 P1 C1 C6 -105.8(4) . . . . ?
C7 P1 C1 C2 -155.0(4) . . . . ?
C13 P1 C1 C2 -45.6(4) . . . . ?
Ni1 P1 C1 C2 70.3(4) . . . . ?
O1 P2 C14 C15 -35.0(5) . . . . ?
O2 P2 C14 C15 -144.9(4) . . . . ?
Ni1 P2 C14 C15 91.0(4) . . . . ?
O1 P2 C14 C19 148.9(4) . . . . ?
O2 P2 C14 C19 39.0(4) . . . . ?
Ni1 P2 C14 C19 -85.1(4) . . . . ?
C12 C7 C8 C9 0.5(7) . . . . ?
P1 C7 C8 C9 178.2(4) . . . . ?
C8 C7 C12 C11 0.2(7) . . . . ?
P1 C7 C12 C11 -177.4(4) . . . . ?
C10 C11 C12 C7 -0.3(7) . . . . ?
C12 C11 C10 C9 -0.2(8) . . . . ?
P2 O1 C13 P1 -27.4(4) . . . . ?
C7 P1 C13 O1 -87.6(3) . . . . ?
C1 P1 C13 O1 162.2(3) . . . . ?
Ni1 P1 C13 O1 37.5(3) . . . . ?
C22 C21 C26 C25 4.4(7) . . . . ?
P3 C21 C26 C25 -174.0(4) . . . . ?
C32 C27 C28 C29 -0.6(7) . . . . ?
P3 C27 C28 C29 177.3(4) . . . . ?
C33 N1 C34 C35 27(3) . . . . ?
C33 N1 C34 C40 -152(2) . . . . ?
C7 C8 C9 C10 -1.0(8) . . . . ?
C11 C10 C9 C8 0.9(8) . . . . ?
C26 C21 C22 C23 -2.2(8) . . . . ?
P3 C21 C22 C23 176.0(4) . . . . ?
C15 C14 C19 C18 2.0(8) . . . . ?
P2 C14 C19 C18 178.1(4) . . . . ?
C6 C1 C2 C3 -1.1(7) . . . . ?
P1 C1 C2 C3 -177.2(4) . . . . ?
P2 O2 C20 P3 39.3(4) . . . . ?
C21 P3 C20 O2 84.1(3) . . . . ?
C27 P3 C20 O2 -165.7(3) . . . . ?
Ni1 P3 C20 O2 -38.6(3) . . . . ?
C2 C1 C6 C5 1.3(8) . . . . ?
P1 C1 C6 C5 177.4(5) . . . . ?
C35 C34 C40 C39 -0.7(8) . . . . ?
N1 C34 C40 C39 177.8(5) . . . . ?
C35 C34 C40 C41 179.9(6) . . . . ?
N1 C34 C40 C41 -1.6(8) . . . . ?
C23 C24 C25 C26 0.3(9) . . . . ?
C21 C26 C25 C24 -3.5(8) . . . . ?
C28 C27 C32 C31 1.2(8) . . . . ?
P3 C27 C32 C31 -176.7(5) . . . . ?
C31 C30 C29 C28 2.4(10) . . . . ?
C27 C28 C29 C30 -1.3(9) . . . . ?
C1 C2 C3 C4 0.4(8) . . . . ?
C14 C19 C18 C17 -1.7(10) . . . . ?
C25 C24 C23 C22 1.8(10) . . . . ?
C21 C22 C23 C24 -0.9(9) . . . . ?
C40 C34 C35 C37 1.1(9) . . . . ?
N1 C34 C35 C37 -177.5(5) . . . . ?
C40 C34 C35 C36 -178.6(6) . . . . ?
N1 C34 C35 C36 2.8(9) . . . . ?
C19 C18 C17 C16 -0.3(12) . . . . ?
C29 C30 C31 C32 -1.7(10) . . . . ?
C27 C32 C31 C30 -0.2(10) . . . . ?
C2 C3 C4 C5 0.0(10) . . . . ?
C19 C14 C15 C16 -0.3(8) . . . . ?
P2 C14 C15 C16 -176.4(5) . . . . ?
C3 C4 C5 C6 0.2(11) . . . . ?
C1 C6 C5 C4 -0.9(11) . . . . ?
C34 C40 C39 C38 0.3(9) . . . . ?
C41 C40 C39 C38 179.7(7) . . . . ?
C40 C39 C38 C37 -0.4(12) . . . . ?
C39 C38 C37 C35 0.8(12) . . . . ?
C34 C35 C37 C38 -1.1(10) . . . . ?
C36 C35 C37 C38 178.7(8) . . . . ?
C18 C17 C16 C15 2.0(13) . . . . ?
C14 C15 C16 C17 -1.6(11) . . . . ?

_refine_diff_density_max         1.243
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.070

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_LNiCNBu2
_database_code_depnum_ccdc_archive 'CCDC 2112707'
loop_
_audit_author_name
_audit_author_address
'Ganesan Mani'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2021-12-09 deposited with the CCDC.	2021-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H49 Cl2 F12 N2 Ni O2 P5'
_chemical_formula_weight         1138.30

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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.235(2)
_cell_length_b                   22.991(4)
_cell_length_c                   20.206(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.139(6)
_cell_angle_gamma                90
_cell_volume                     5178.8(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    105309
_cell_measurement_theta_min      2.216
_cell_measurement_theta_max      24.997

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_F_000             2328
_exptl_transmission_factor_min   0.6925
_exptl_transmission_factor_max   0.7455
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.712
_shelx_estimated_absorpt_T_min   0.882
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6925
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine focused sealed tube'
_diffrn_measurement_device_type  'APEX3 D8 QUEST PHOTON-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            105309
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_av_R_equivalents  0.0911
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.216
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9088
_reflns_number_gt                6270
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ortep
_computing_publication_material  ciftab
_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)+(0.1160P)²+3.3924P] 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         9088
_refine_ls_number_parameters     546
_refine_ls_number_restraints     197
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0658
_refine_ls_wR_factor_ref         0.2038
_refine_ls_wR_factor_gt          0.1895
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.137
_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 -0.00869(4) -0.25780(2) 0.58864(3) 0.04575(19) Uani 1 1 d . . . . .
P5 P 0.14415(9) -0.29086(5) 0.65226(6) 0.0504(3) Uani 1 1 d . . . . .
P4 P -0.11488(9) -0.29712(5) 0.66314(5) 0.0501(3) Uani 1 1 d . . . . .
P3 P 0.09627(10) -0.17576(4) 0.58939(6) 0.0525(3) Uani 1 1 d . . . . .
O1 O 0.1091(3) -0.31383(14) 0.72167(15) 0.0671(8) Uani 1 1 d . . . . .
O2 O 0.2445(3) -0.24253(12) 0.66935(17) 0.0668(9) Uani 1 1 d . . . . .
N2 N 0.0076(3) -0.34334(17) 0.4720(2) 0.0620(9) Uani 1 1 d . . . . .
N1 N -0.2367(4) -0.20346(17) 0.5224(2) 0.0699(11) Uani 1 1 d . . . . .
C38 C 0.0049(4) -0.31255(19) 0.5160(2) 0.0555(11) Uani 1 1 d . . . . .
C34 C -0.3563(4) -0.1816(2) 0.4954(3) 0.0801(15) Uani 1 1 d . . . . .
C33 C -0.1479(4) -0.22247(18) 0.5471(2) 0.0561(10) Uani 1 1 d . . . . .
C13 C -0.0085(4) -0.3033(2) 0.7405(2) 0.0614(11) Uani 1 1 d . . . . .
H13A H -0.008449 -0.267652 0.766150 0.074 Uiso 1 1 calc R U . . .
H13B H -0.031820 -0.335108 0.767646 0.074 Uiso 1 1 calc R U . . .
C23 C 0.3079(3) -0.09800(14) 0.4649(2) 0.0899(18) Uani 1 1 d G . . . .
H23 H 0.354195 -0.064437 0.465148 0.108 Uiso 1 1 calc R U . . .
C22 C 0.2483(3) -0.11110(13) 0.51937(18) 0.0752(14) Uani 1 1 d G . . . .
H22 H 0.254714 -0.086305 0.556006 0.090 Uiso 1 1 calc R U . . .
C21 C 0.1792(3) -0.16126(13) 0.51905(15) 0.0613(11) Uani 1 1 d G . . . .
C26 C 0.1697(3) -0.19832(13) 0.46429(18) 0.0883(17) Uani 1 1 d G . . . .
H26 H 0.123398 -0.231877 0.464076 0.106 Uiso 1 1 calc R U . . .
C25 C 0.2293(4) -0.18522(19) 0.40985(16) 0.112(2) Uani 1 1 d G . . . .
H25 H 0.222878 -0.210010 0.373218 0.134 Uiso 1 1 calc R U . . .
C24 C 0.2984(3) -0.1351(2) 0.41017(18) 0.098(2) Uani 1 1 d G . . . .
H24 H 0.338276 -0.126290 0.373753 0.117 Uiso 1 1 calc R U . . .
C39 C 0.0145(5) -0.3828(2) 0.4146(3) 0.0762(14) Uani 1 1 d . . . . .
C37 C -0.4472(5) -0.2210(3) 0.5213(3) 0.0970(18) Uani 1 1 d . . . . .
H37A H -0.439955 -0.259424 0.503731 0.146 Uiso 1 1 calc R U . . .
H37B H -0.526444 -0.206356 0.507569 0.146 Uiso 1 1 calc R U . . .
H37C H -0.433047 -0.222247 0.569134 0.146 Uiso 1 1 calc R U . . .
C20 C 0.2128(4) -0.18236(18) 0.6627(2) 0.0662(12) Uani 1 1 d . . . . .
H20A H 0.282552 -0.159258 0.655990 0.079 Uiso 1 1 calc R U . . .
H20B H 0.181790 -0.168668 0.702586 0.079 Uiso 1 1 calc R U . . .
C10 C -0.2888(3) -0.47327(11) 0.6042(2) 0.0883(17) Uani 1 1 d G . . . .
H10 H -0.327011 -0.508223 0.591911 0.106 Uiso 1 1 calc R U . . .
C11 C -0.2284(3) -0.46651(12) 0.66804(18) 0.0918(17) Uani 1 1 d G . . . .
H11 H -0.226203 -0.496932 0.698500 0.110 Uiso 1 1 calc R U . . .
C12 C -0.1713(3) -0.41427(14) 0.68637(13) 0.0766(14) Uani 1 1 d G . . . .
H12 H -0.130896 -0.409746 0.729102 0.092 Uiso 1 1 calc R U . . .
C7 C -0.1746(2) -0.36880(10) 0.64085(14) 0.0539(10) Uani 1 1 d G . . . .
C8 C -0.2350(3) -0.37556(11) 0.57699(13) 0.0666(12) Uani 1 1 d G . . . .
H8 H -0.237203 -0.345140 0.546527 0.080 Uiso 1 1 calc R U . . .
C9 C -0.2921(3) -0.42780(14) 0.55865(14) 0.0785(14) Uani 1 1 d G . . . .
H9 H -0.332511 -0.432326 0.515924 0.094 Uiso 1 1 calc R U . . .
C40 C 0.0049(9) -0.4434(3) 0.4421(4) 0.152(4) Uani 1 1 d . . . . .
H40A H 0.067961 -0.449460 0.478020 0.228 Uiso 1 1 calc R U . . .
H40B H 0.012012 -0.471298 0.407452 0.228 Uiso 1 1 calc R U . . .
H40C H -0.071407 -0.447908 0.458194 0.228 Uiso 1 1 calc R U . . .
C4 C -0.4305(3) -0.18919(19) 0.7196(2) 0.106(2) Uani 1 1 d G . . . .
H4 H -0.494377 -0.166810 0.730251 0.127 Uiso 1 1 calc R U . . .
C5 C -0.4442(2) -0.2489(2) 0.7106(2) 0.099(2) Uani 1 1 d G . . . .
H5 H -0.517303 -0.266400 0.715153 0.118 Uiso 1 1 calc R U . . .
C6 C -0.3487(3) -0.28229(13) 0.69467(19) 0.0787(14) Uani 1 1 d G . . . .
H6 H -0.357852 -0.322216 0.688614 0.094 Uiso 1 1 calc R U . . .
C1 C -0.2394(2) -0.25607(13) 0.68781(18) 0.0613(12) Uani 1 1 d G . . . .
C2 C -0.2257(3) -0.19640(14) 0.6969(2) 0.0883(17) Uani 1 1 d G . . . .
H2 H -0.152548 -0.178856 0.692270 0.106 Uiso 1 1 calc R U . . .
C3 C -0.3212(4) -0.16296(13) 0.7128(2) 0.114(2) Uani 1 1 d G . . . .
H3 H -0.311997 -0.123038 0.718809 0.137 Uiso 1 1 calc R U . . .
C35 C -0.3660(6) -0.1851(4) 0.4193(3) 0.124(3) Uani 1 1 d . . . . .
H35A H -0.347722 -0.223945 0.406299 0.186 Uiso 1 1 calc R U . . .
H35B H -0.310369 -0.158382 0.403428 0.186 Uiso 1 1 calc R U . . .
H35C H -0.446139 -0.175247 0.400390 0.186 Uiso 1 1 calc R U . . .
C41 C 0.1331(5) -0.3719(3) 0.3904(3) 0.103(2) Uani 1 1 d . . . . .
H41A H 0.136294 -0.332439 0.375095 0.154 Uiso 1 1 calc R U . . .
H41B H 0.142834 -0.397950 0.354335 0.154 Uiso 1 1 calc R U . . .
H41C H 0.196311 -0.378259 0.426198 0.154 Uiso 1 1 calc R U . . .
C17 C 0.3605(4) -0.44102(18) 0.5817(2) 0.128(3) Uani 1 1 d G . . . .
H17 H 0.404538 -0.471605 0.566949 0.154 Uiso 1 1 calc R U . . .
C18 C 0.3827(3) -0.3843(2) 0.56272(19) 0.113(2) Uani 1 1 d G . . . .
H18 H 0.441582 -0.376971 0.535288 0.136 Uiso 1 1 calc R U . . .
C19 C 0.3168(3) -0.33860(15) 0.58474(18) 0.0825(15) Uani 1 1 d G . . . .
H19 H 0.331667 -0.300666 0.572048 0.099 Uiso 1 1 calc R U . . .
C14 C 0.2288(3) -0.34958(11) 0.62573(17) 0.0608(11) Uani 1 1 d G . . . .
C15 C 0.2066(3) -0.40628(14) 0.6447(2) 0.0873(16) Uani 1 1 d G . . . .
H15 H 0.147661 -0.413626 0.672130 0.105 Uiso 1 1 calc R U . . .
C16 C 0.2724(4) -0.45200(11) 0.6227(3) 0.122(3) Uani 1 1 d G . . . .
H16 H 0.257575 -0.489932 0.635370 0.146 Uiso 1 1 calc R U . . .
C30 C -0.1229(4) -0.01166(14) 0.6182(2) 0.117(2) Uani 1 1 d G . . . .
H30 H -0.169759 0.020878 0.623863 0.141 Uiso 1 1 calc R U . . .
C31 C -0.0703(5) -0.04231(17) 0.67360(18) 0.138(3) Uani 1 1 d G . . . .
H31 H -0.082031 -0.030273 0.716255 0.166 Uiso 1 1 calc R U . . .
C32 C -0.0002(4) -0.09094(15) 0.66521(14) 0.100(2) Uani 1 1 d G . . . .
H32 H 0.034945 -0.111442 0.702245 0.119 Uiso 1 1 calc R U . . .
C27 C 0.0173(3) -0.10892(11) 0.60146(16) 0.0615(11) Uani 1 1 d G . . . .
C28 C -0.0353(3) -0.07828(14) 0.54610(14) 0.0745(14) Uani 1 1 d G . . . .
H28 H -0.023533 -0.090311 0.503448 0.089 Uiso 1 1 calc R U . . .
C29 C -0.1053(3) -0.02965(15) 0.55449(19) 0.0993(19) Uani 1 1 d G . . . .
H29 H -0.140510 -0.009141 0.517457 0.119 Uiso 1 1 calc R U . . .
C42 C -0.0882(6) -0.3658(4) 0.3625(3) 0.135(3) Uani 1 1 d . . . . .
H42A H -0.162952 -0.373070 0.379434 0.202 Uiso 1 1 calc R U . . .
H42B H -0.084509 -0.388276 0.322830 0.202 Uiso 1 1 calc R U . . .
H42C H -0.082282 -0.325166 0.352335 0.202 Uiso 1 1 calc R U . . .
C36 C -0.3634(6) -0.1191(3) 0.5194(5) 0.154(4) Uani 1 1 d . . . . .
H36A H -0.354603 -0.118460 0.567300 0.231 Uiso 1 1 calc R U . . .
H36B H -0.439664 -0.102804 0.502265 0.231 Uiso 1 1 calc R U . . .
H36C H -0.300359 -0.096682 0.503895 0.231 Uiso 1 1 calc R U . . .
P1 P -0.47845(13) -0.36698(6) 0.36612(7) 0.0761(4) Uani 1 1 d . . . . .
F6 F -0.3730(3) -0.34267(17) 0.4180(2) 0.1163(12) Uani 1 1 d . . . . .
F3 F -0.5852(4) -0.3913(2) 0.31618(19) 0.1291(14) Uani 1 1 d . . . . .
F1 F -0.4383(5) -0.32671(19) 0.3106(2) 0.1449(17) Uani 1 1 d . . . . .
F5 F -0.3944(4) -0.41535(18) 0.3432(3) 0.1461(16) Uani 1 1 d . . . . .
F4 F -0.5154(5) -0.4105(3) 0.4205(2) 0.162(2) Uani 1 1 d . . . . .
F2 F -0.5599(4) -0.3191(2) 0.3895(3) 0.183(3) Uani 1 1 d . . . . .
P2 P 0.06910(15) -0.50352(6) 0.82785(8) 0.0865(5) Uani 1 1 d DG U . . .
F11 F -0.0613(4) -0.5248(3) 0.7891(3) 0.179(4) Uani 0.573(4) 1 d DG U P A 1
F10 F 0.1152(6) -0.4886(3) 0.7556(2) 0.192(4) Uani 0.573(4) 1 d DG U P A 1
F9 F 0.1993(3) -0.4822(3) 0.8665(3) 0.167(3) Uani 0.573(4) 1 d DG U P A 1
F8 F 0.0227(6) -0.5183(3) 0.9001(2) 0.180(4) Uani 0.573(4) 1 d DG U P A 1
F12 F 0.0171(6) -0.43680(12) 0.8317(3) 0.149(3) Uani 0.573(4) 1 d DG U P A 1
F7 F 0.1209(6) -0.57008(12) 0.8240(3) 0.175(4) Uani 0.573(4) 1 d DG U P A 1
F11A F -0.0659(9) -0.4972(6) 0.8330(7) 0.179(4) Uani 0.427(4) 1 d D . P A 2
F10A F 0.0282(16) -0.5147(8) 0.7537(5) 0.192(4) Uani 0.427(4) 1 d D . P A 2
F9A F 0.1996(9) -0.5176(6) 0.8198(8) 0.167(3) Uani 0.427(4) 1 d D . P A 2
F8A F 0.0932(15) -0.4916(7) 0.9027(5) 0.180(4) Uani 0.427(4) 1 d D . P A 2
F12A F 0.0883(13) -0.4405(4) 0.8038(6) 0.149(3) Uani 0.427(4) 1 d D . P A 2
F7A F 0.0576(15) -0.5669(4) 0.8495(8) 0.175(4) Uani 0.427(4) 1 d D . P A 2
Cl1 Cl 0.0034(3) -0.09527(17) 0.25257(16) 0.2120(12) Uani 1 1 d . . . . .
Cl2 Cl -0.1033(7) -0.1765(4) 0.3372(4) 0.2120(12) Uani 0.530(5) 1 d D . P B 1
C43 C -0.1057(12) -0.0991(6) 0.3044(6) 0.2120(12) Uani 1 1 d D . . . .
H43A H -0.183524 -0.090023 0.280195 0.254 Uiso 0.530(5) 1 calc R U P B 1
H43B H -0.089221 -0.071696 0.340946 0.254 Uiso 0.530(5) 1 calc R U P B 1
H43C H -0.122872 -0.060155 0.319205 0.254 Uiso 0.470(5) 1 calc R U P B 2
H43D H -0.178528 -0.114406 0.279763 0.254 Uiso 0.470(5) 1 calc R U P B 2
Cl2A Cl -0.0670(8) -0.1401(4) 0.3697(4) 0.2120(12) Uani 0.470(5) 1 d D . P B 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
Ni1 C33 1.866(4) . ?
Ni1 C38 1.955(5) . ?
Ni1 P5 2.1518(11) . ?
Ni1 P3 2.2234(12) . ?
Ni1 P4 2.2255(12) . ?
P5 O2 1.590(3) . ?
P5 O1 1.593(3) . ?
P5 C14 1.772(3) . ?
P4 C1 1.808(2) . ?
P4 C7 1.815(2) . ?
P4 C13 1.851(4) . ?
P3 C27 1.806(2) . ?
P3 C21 1.824(3) . ?
P3 C20 1.857(4) . ?
O1 C13 1.439(5) . ?
O2 C20 1.431(5) . ?
N2 C38 1.139(5) . ?
N2 C39 1.482(6) . ?
N1 C33 1.146(5) . ?
N1 C34 1.475(6) . ?
C34 C37 1.506(8) . ?
C34 C36 1.521(8) . ?
C34 C35 1.531(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C23 C22 1.3900 . ?
C23 C24 1.3900 . ?
C23 H23 0.9300 . ?
C22 C21 1.3900 . ?
C22 H22 0.9300 . ?
C21 C26 1.3900 . ?
C26 C25 1.3900 . ?
C26 H26 0.9300 . ?
C25 C24 1.3900 . ?
C25 H25 0.9300 . ?
C24 H24 0.9300 . ?
C39 C41 1.496(7) . ?
C39 C40 1.509(9) . ?
C39 C42 1.513(9) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C10 C11 1.3900 . ?
C10 C9 1.3900 . ?
C10 H10 0.9300 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 C7 1.3900 . ?
C12 H12 0.9300 . ?
C7 C8 1.3900 . ?
C8 C9 1.3900 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C4 C5 1.3900 . ?
C4 C3 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 C1 1.3900 . ?
C6 H6 0.9300 . ?
C1 C2 1.3900 . ?
C2 C3 1.3900 . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C17 C18 1.3900 . ?
C17 C16 1.3900 . ?
C17 H17 0.9300 . ?
C18 C19 1.3900 . ?
C18 H18 0.9300 . ?
C19 C14 1.3900 . ?
C19 H19 0.9300 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C30 C31 1.3900 . ?
C30 C29 1.3900 . ?
C30 H30 0.9300 . ?
C31 C32 1.3900 . ?
C31 H31 0.9300 . ?
C32 C27 1.3900 . ?
C32 H32 0.9300 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
P1 F2 1.543(4) . ?
P1 F1 1.564(4) . ?
P1 F5 1.566(4) . ?
P1 F3 1.571(4) . ?
P1 F4 1.579(4) . ?
P1 F6 1.583(4) . ?
P2 F8A 1.528(11) . ?
P2 F9A 1.529(10) . ?
P2 F7A 1.531(10) . ?
P2 F10A 1.534(11) . ?
P2 F11A 1.540(11) . ?
P2 F12A 1.552(9) . ?
P2 F7 1.6426 . ?
P2 F10 1.6443 . ?
P2 F8 1.6449 . ?
P2 F9 1.6452 . ?
P2 F12 1.6464 . ?
P2 F11 1.6471 . ?
Cl1 C43 1.710(12) . ?
Cl2 C43 1.898(15) . ?
C43 Cl2A 1.637(14) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
C43 H43D 0.9700 . ?

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
C33 Ni1 C38 94.69(18) . . ?
C33 Ni1 P5 169.79(14) . . ?
C38 Ni1 P5 95.19(13) . . ?
C33 Ni1 P3 92.74(14) . . ?
C38 Ni1 P3 117.43(13) . . ?
P5 Ni1 P3 84.98(4) . . ?
C33 Ni1 P4 89.49(14) . . ?
C38 Ni1 P4 110.17(13) . . ?
P5 Ni1 P4 84.70(4) . . ?
P3 Ni1 P4 131.95(5) . . ?
O2 P5 O1 106.67(18) . . ?
O2 P5 C14 101.85(16) . . ?
O1 P5 C14 102.38(16) . . ?
O2 P5 Ni1 112.01(11) . . ?
O1 P5 Ni1 112.12(11) . . ?
C14 P5 Ni1 120.44(13) . . ?
C1 P4 C7 105.52(15) . . ?
C1 P4 C13 104.35(19) . . ?
C7 P4 C13 108.66(19) . . ?
C1 P4 Ni1 118.20(13) . . ?
C7 P4 Ni1 114.45(11) . . ?
C13 P4 Ni1 104.94(15) . . ?
C27 P3 C21 104.87(15) . . ?
C27 P3 C20 105.74(19) . . ?
C21 P3 C20 105.0(2) . . ?
C27 P3 Ni1 116.98(12) . . ?
C21 P3 Ni1 118.13(12) . . ?
C20 P3 Ni1 104.88(15) . . ?
C13 O1 P5 120.8(3) . . ?
C20 O2 P5 119.6(3) . . ?
C38 N2 C39 178.4(5) . . ?
C33 N1 C34 174.7(5) . . ?
N2 C38 Ni1 176.6(4) . . ?
N1 C34 C37 107.0(4) . . ?
N1 C34 C36 106.6(4) . . ?
C37 C34 C36 113.1(6) . . ?
N1 C34 C35 107.5(5) . . ?
C37 C34 C35 110.5(5) . . ?
C36 C34 C35 111.8(6) . . ?
N1 C33 Ni1 176.3(4) . . ?
O1 C13 P4 107.9(3) . . ?
O1 C13 H13A 110.1 . . ?
P4 C13 H13A 110.1 . . ?
O1 C13 H13B 110.1 . . ?
P4 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C21 C26 120.0 . . ?
C22 C21 P3 119.15(19) . . ?
C26 C21 P3 120.78(19) . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
N2 C39 C41 106.8(4) . . ?
N2 C39 C40 105.3(5) . . ?
C41 C39 C40 112.5(6) . . ?
N2 C39 C42 106.0(5) . . ?
C41 C39 C42 111.3(5) . . ?
C40 C39 C42 114.3(6) . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O2 C20 P3 107.3(3) . . ?
O2 C20 H20A 110.3 . . ?
P3 C20 H20A 110.3 . . ?
O2 C20 H20B 110.3 . . ?
P3 C20 H20B 110.3 . . ?
H20A C20 H20B 108.5 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C7 C12 C11 120.0 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C7 C8 120.0 . . ?
C12 C7 P4 122.69(17) . . ?
C8 C7 P4 117.05(17) . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C2 C1 C6 120.0 . . ?
C2 C1 P4 118.32(19) . . ?
C6 C1 P4 121.61(19) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C14 120.0 . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
C15 C14 C19 120.0 . . ?
C15 C14 P5 120.6(2) . . ?
C19 C14 P5 119.3(2) . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C27 120.0 . . ?
C31 C32 H32 120.0 . . ?
C27 C32 H32 120.0 . . ?
C32 C27 C28 120.0 . . ?
C32 C27 P3 120.45(19) . . ?
C28 C27 P3 119.30(19) . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
F2 P1 F1 91.9(4) . . ?
F2 P1 F5 179.2(3) . . ?
F1 P1 F5 88.2(3) . . ?
F2 P1 F3 91.0(3) . . ?
F1 P1 F3 90.9(3) . . ?
F5 P1 F3 89.8(3) . . ?
F2 P1 F4 91.2(4) . . ?
F1 P1 F4 176.9(3) . . ?
F5 P1 F4 88.7(3) . . ?
F3 P1 F4 88.6(2) . . ?
F2 P1 F6 88.2(2) . . ?
F1 P1 F6 90.4(2) . . ?
F5 P1 F6 91.0(2) . . ?
F3 P1 F6 178.5(2) . . ?
F4 P1 F6 90.1(2) . . ?
F8A P2 F9A 95.1(8) . . ?
F8A P2 F7A 84.1(8) . . ?
F9A P2 F7A 86.9(8) . . ?
F8A P2 F10A 172.8(9) . . ?
F9A P2 F10A 92.0(8) . . ?
F7A P2 F10A 95.5(9) . . ?
F8A P2 F11A 88.3(8) . . ?
F9A P2 F11A 172.8(7) . . ?
F7A P2 F11A 87.2(8) . . ?
F10A P2 F11A 84.5(8) . . ?
F8A P2 F12A 97.4(7) . . ?
F9A P2 F12A 89.5(7) . . ?
F7A P2 F12A 176.2(8) . . ?
F10A P2 F12A 83.5(8) . . ?
F11A P2 F12A 96.3(7) . . ?
F7 P2 F10 90.0 . . ?
F7 P2 F8 90.1 . . ?
F10 P2 F8 179.8 . . ?
F7 P2 F9 90.1 . . ?
F10 P2 F9 90.0 . . ?
F8 P2 F9 90.1 . . ?
F7 P2 F12 180.0 . . ?
F10 P2 F12 90.0 . . ?
F8 P2 F12 89.9 . . ?
F9 P2 F12 89.9 . . ?
F7 P2 F11 90.0 . . ?
F10 P2 F11 90.0 . . ?
F8 P2 F11 89.9 . . ?
F9 P2 F11 179.9 . . ?
F12 P2 F11 90.0 . . ?
Cl2A C43 Cl1 112.6(8) . . ?
Cl1 C43 Cl2 106.3(7) . . ?
Cl1 C43 H43A 110.5 . . ?
Cl2 C43 H43A 110.5 . . ?
Cl1 C43 H43B 110.5 . . ?
Cl2 C43 H43B 110.5 . . ?
H43A C43 H43B 108.7 . . ?
Cl2A C43 H43C 109.1 . . ?
Cl1 C43 H43C 109.1 . . ?
Cl2A C43 H43D 109.1 . . ?
Cl1 C43 H43D 109.1 . . ?
H43C C43 H43D 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 P5 O1 C13 113.5(3) . . . . ?
C14 P5 O1 C13 -140.0(3) . . . . ?
Ni1 P5 O1 C13 -9.5(4) . . . . ?
O1 P5 O2 C20 -102.2(4) . . . . ?
C14 P5 O2 C20 150.9(3) . . . . ?
Ni1 P5 O2 C20 20.8(4) . . . . ?
P5 O1 C13 P4 28.0(4) . . . . ?
C1 P4 C13 O1 -157.4(3) . . . . ?
C7 P4 C13 O1 90.4(3) . . . . ?
Ni1 P4 C13 O1 -32.4(3) . . . . ?
C24 C23 C22 C21 0.0 . . . . ?
C23 C22 C21 C26 0.0 . . . . ?
C23 C22 C21 P3 -177.2(2) . . . . ?
C27 P3 C21 C22 49.5(2) . . . . ?
C20 P3 C21 C22 -61.7(2) . . . . ?
Ni1 P3 C21 C22 -178.09(15) . . . . ?
C27 P3 C21 C26 -127.6(2) . . . . ?
C20 P3 C21 C26 121.2(2) . . . . ?
Ni1 P3 C21 C26 4.8(2) . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
P3 C21 C26 C25 177.1(2) . . . . ?
C21 C26 C25 C24 0.0 . . . . ?
C26 C25 C24 C23 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
P5 O2 C20 P3 -35.8(5) . . . . ?
C27 P3 C20 O2 157.7(3) . . . . ?
C21 P3 C20 O2 -91.7(3) . . . . ?
Ni1 P3 C20 O2 33.4(4) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C7 0.0 . . . . ?
C11 C12 C7 C8 0.0 . . . . ?
C11 C12 C7 P4 174.0(2) . . . . ?
C1 P4 C7 C12 -91.7(2) . . . . ?
C13 P4 C7 C12 19.8(2) . . . . ?
Ni1 P4 C7 C12 136.66(16) . . . . ?
C1 P4 C7 C8 82.5(2) . . . . ?
C13 P4 C7 C8 -166.1(2) . . . . ?
Ni1 P4 C7 C8 -49.21(19) . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
P4 C7 C8 C9 -174.3(2) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C5 C6 C1 C2 0.0 . . . . ?
C5 C6 C1 P4 -176.9(3) . . . . ?
C7 P4 C1 C2 -169.3(2) . . . . ?
C13 P4 C1 C2 76.3(3) . . . . ?
Ni1 P4 C1 C2 -39.8(2) . . . . ?
C7 P4 C1 C6 7.6(3) . . . . ?
C13 P4 C1 C6 -106.8(3) . . . . ?
Ni1 P4 C1 C6 137.16(19) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
P4 C1 C2 C3 177.0(3) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C14 0.0 . . . . ?
C18 C19 C14 C15 0.0 . . . . ?
C18 C19 C14 P5 -179.0(3) . . . . ?
O2 P5 C14 C15 139.2(2) . . . . ?
O1 P5 C14 C15 28.9(3) . . . . ?
Ni1 P5 C14 C15 -96.2(2) . . . . ?
O2 P5 C14 C19 -41.8(3) . . . . ?
O1 P5 C14 C19 -152.0(2) . . . . ?
Ni1 P5 C14 C19 82.8(2) . . . . ?
C19 C14 C15 C16 0.0 . . . . ?
P5 C14 C15 C16 179.0(3) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C18 C17 C16 C15 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C27 0.0 . . . . ?
C31 C32 C27 C28 0.0 . . . . ?
C31 C32 C27 P3 -174.2(3) . . . . ?
C21 P3 C27 C32 -145.0(2) . . . . ?
C20 P3 C27 C32 -34.3(3) . . . . ?
Ni1 P3 C27 C32 82.0(2) . . . . ?
C21 P3 C27 C28 40.8(3) . . . . ?
C20 P3 C27 C28 151.4(3) . . . . ?
Ni1 P3 C27 C28 -92.3(2) . . . . ?
C32 C27 C28 C29 0.0 . . . . ?
P3 C27 C28 C29 174.3(3) . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C31 C30 C29 C28 0.0 . . . . ?

_refine_diff_density_max         1.079
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_LNiClPF6
_database_code_depnum_ccdc_archive 'CCDC 2112705'
loop_
_audit_author_name
_audit_author_address
'Ganesan Mani'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2021-12-09 deposited with the CCDC.	2021-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H29 Cl F6 Ni O2 P4'
_chemical_formula_weight         777.59

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   12.0853(7)
_cell_length_b                   12.7608(8)
_cell_length_c                   12.9324(7)
_cell_angle_alpha                106.472(3)
_cell_angle_beta                 94.713(3)
_cell_angle_gamma                115.252(2)
_cell_volume                     1681.68(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    23584
_cell_measurement_theta_min      2.944
_cell_measurement_theta_max      28.315

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_F_000             792
_exptl_transmission_factor_min   0.6495
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.109
_exptl_absorpt_coefficient_mu    0.910
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6495
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23584
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.944
_diffrn_reflns_theta_max         28.315
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8250
_reflns_number_gt                6276
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ortep
_computing_publication_material  ciftab
_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)+(0.0531P)²+0.3507P] 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         8250
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.1034
_refine_ls_wR_factor_gt          0.0947
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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 0.58842(2) 0.25226(2) 0.22682(2) 0.03102(8) Uani 1 1 d . . . . .
P3 P 0.77436(5) 0.27405(5) 0.28903(5) 0.03348(12) Uani 1 1 d . . . . .
P1 P 0.41802(5) 0.27505(5) 0.21716(5) 0.03621(13) Uani 1 1 d . . . . .
Cl1 Cl 0.59683(6) 0.22259(6) 0.05467(5) 0.04774(14) Uani 1 1 d . . . . .
P2 P 0.55973(5) 0.24710(5) 0.38418(5) 0.03724(13) Uani 1 1 d . . . . .
P4 P 0.82477(6) 0.68262(6) 0.41168(6) 0.04797(16) Uani 1 1 d . . . . .
O1 O 0.50262(17) 0.33578(16) 0.43799(14) 0.0468(4) Uani 1 1 d . . . . .
O2 O 0.68607(15) 0.29180(16) 0.47150(14) 0.0465(4) Uani 1 1 d . . . . .
F3 F 0.93869(16) 0.65222(17) 0.42417(17) 0.0744(5) Uani 1 1 d . . . . .
F6 F 0.70972(19) 0.7118(2) 0.40198(19) 0.0927(7) Uani 1 1 d . . . . .
C21 C 0.7722(2) 0.12764(19) 0.27100(19) 0.0370(5) Uani 1 1 d . . . . .
C22 C 0.6895(2) 0.0264(2) 0.1774(2) 0.0425(5) Uani 1 1 d . . . . .
H22 H 0.641936 0.036910 0.124736 0.051 Uiso 1 1 calc R U . . .
C7 C 0.2761(2) 0.1279(2) 0.1687(2) 0.0431(5) Uani 1 1 d . . . . .
F1 F 0.7302(2) 0.54044(19) 0.3682(3) 0.1359(13) Uani 1 1 d . . . . .
C20 C 0.8035(2) 0.3508(2) 0.44019(19) 0.0406(5) Uani 1 1 d . . . . .
H20A H 0.868755 0.341453 0.479305 0.049 Uiso 1 1 calc R U . . .
H20B H 0.830428 0.438526 0.458394 0.049 Uiso 1 1 calc R U . . .
F5 F 0.8249(3) 0.6741(3) 0.2895(2) 0.1275(10) Uani 1 1 d . . . . .
C27 C 0.9110(2) 0.3697(2) 0.2486(2) 0.0421(5) Uani 1 1 d . . . . .
C12 C 0.2844(2) 0.0229(2) 0.1126(2) 0.0523(6) Uani 1 1 d . . . . .
H12 H 0.361920 0.029428 0.101798 0.063 Uiso 1 1 calc R U . . .
F4 F 0.9199(2) 0.8235(2) 0.4514(3) 0.1330(12) Uani 1 1 d . . . . .
C14 C 0.4528(2) 0.0989(2) 0.3878(2) 0.0443(5) Uani 1 1 d . . . . .
C1 C 0.39311(19) 0.3677(2) 0.1442(2) 0.0388(5) Uani 1 1 d . . . . .
C23 C 0.6785(3) -0.0897(2) 0.1630(2) 0.0510(6) Uani 1 1 d . . . . .
H23 H 0.623757 -0.157147 0.100368 0.061 Uiso 1 1 calc R U . . .
C26 C 0.8427(2) 0.1102(2) 0.3485(2) 0.0489(6) Uani 1 1 d . . . . .
H26 H 0.898124 0.177032 0.411157 0.059 Uiso 1 1 calc R U . . .
C13 C 0.4287(2) 0.3595(3) 0.3635(2) 0.0500(6) Uani 1 1 d . . . . .
H13A H 0.466999 0.447648 0.377227 0.060 Uiso 1 1 calc R U . . .
H13B H 0.344875 0.333229 0.376835 0.060 Uiso 1 1 calc R U . . .
C25 C 0.8306(3) -0.0062(2) 0.3327(2) 0.0551(7) Uani 1 1 d . . . . .
H25 H 0.878558 -0.017342 0.384503 0.066 Uiso 1 1 calc R U . . .
C6 C 0.4684(2) 0.4945(2) 0.1828(3) 0.0558(7) Uani 1 1 d . . . . .
H6 H 0.533427 0.532357 0.246002 0.067 Uiso 1 1 calc R U . . .
C24 C 0.7480(3) -0.1056(2) 0.2408(2) 0.0526(6) Uani 1 1 d . . . . .
H24 H 0.739134 -0.184011 0.231333 0.063 Uiso 1 1 calc R U . . .
C2 C 0.2993(2) 0.3132(2) 0.0481(2) 0.0470(6) Uani 1 1 d . . . . .
H2 H 0.248132 0.227877 0.020437 0.056 Uiso 1 1 calc R U . . .
C3 C 0.2815(3) 0.3854(3) -0.0068(3) 0.0599(7) Uani 1 1 d . . . . .
H3 H 0.218802 0.348240 -0.071593 0.072 Uiso 1 1 calc R U . . .
F2 F 0.8262(3) 0.6961(4) 0.5353(2) 0.1504(14) Uani 1 1 d . . . . .
C4 C 0.3554(3) 0.5107(3) 0.0335(3) 0.0660(8) Uani 1 1 d . . . . .
H4 H 0.342729 0.558776 -0.003651 0.079 Uiso 1 1 calc R U . . .
C5 C 0.4477(3) 0.5656(3) 0.1281(3) 0.0670(9) Uani 1 1 d . . . . .
H5 H 0.497115 0.651203 0.155982 0.080 Uiso 1 1 calc R U . . .
C32 C 0.9037(3) 0.4459(3) 0.1945(3) 0.0623(8) Uani 1 1 d . . . . .
H32 H 0.828082 0.446945 0.177065 0.075 Uiso 1 1 calc R U . . .
C15 C 0.3354(3) 0.0776(3) 0.4075(3) 0.0600(7) Uani 1 1 d . . . . .
H15 H 0.316181 0.142642 0.428956 0.072 Uiso 1 1 calc R U . . .
C8 C 0.1602(3) 0.1176(3) 0.1845(3) 0.0682(9) Uani 1 1 d . . . . .
H8 H 0.153208 0.187483 0.222083 0.082 Uiso 1 1 calc R U . . .
C19 C 0.4820(3) 0.0029(3) 0.3593(3) 0.0605(7) Uani 1 1 d . . . . .
H19 H 0.561273 0.017296 0.347439 0.073 Uiso 1 1 calc R U . . .
C18 C 0.3934(4) -0.1146(3) 0.3483(3) 0.0759(10) Uani 1 1 d . . . . .
H18 H 0.413198 -0.179458 0.329540 0.091 Uiso 1 1 calc R U . . .
C17 C 0.2752(4) -0.1364(3) 0.3652(3) 0.0782(11) Uani 1 1 d . . . . .
H17 H 0.214903 -0.216145 0.355952 0.094 Uiso 1 1 calc R U . . .
C16 C 0.2470(3) -0.0411(3) 0.3952(3) 0.0737(10) Uani 1 1 d . . . . .
H16 H 0.167781 -0.055822 0.407502 0.088 Uiso 1 1 calc R U . . .
C11 C 0.1780(3) -0.0923(3) 0.0720(3) 0.0781(10) Uani 1 1 d . . . . .
H11 H 0.184193 -0.162551 0.033978 0.094 Uiso 1 1 calc R U . . .
C28 C 1.0247(3) 0.3716(3) 0.2764(4) 0.0802(11) Uani 1 1 d . . . . .
H28 H 1.030586 0.320217 0.312826 0.096 Uiso 1 1 calc R U . . .
C31 C 1.0094(4) 0.5210(3) 0.1661(4) 0.0865(12) Uani 1 1 d . . . . .
H31 H 1.004094 0.571293 0.128156 0.104 Uiso 1 1 calc R U . . .
C9 C 0.0551(3) 0.0018(4) 0.1437(4) 0.0936(13) Uani 1 1 d . . . . .
H9 H -0.022856 -0.005673 0.153870 0.112 Uiso 1 1 calc R U . . .
C10 C 0.0647(3) -0.1019(4) 0.0882(4) 0.0990(14) Uani 1 1 d . . . . .
H10 H -0.006468 -0.179075 0.061670 0.119 Uiso 1 1 calc R U . . .
C30 C 1.1210(4) 0.5219(3) 0.1932(4) 0.0958(15) Uani 1 1 d . . . . .
H30 H 1.191257 0.571681 0.172867 0.115 Uiso 1 1 calc R U . . .
C29 C 1.1301(3) 0.4500(4) 0.2500(5) 0.1077(17) Uani 1 1 d . . . . .
H29 H 1.207393 0.453485 0.271293 0.129 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 P2 2.1067(7) . ?
Ni1 Cl1 2.1685(7) . ?
Ni1 P3 2.1949(6) . ?
Ni1 P1 2.1978(6) . ?
P3 C21 1.804(2) . ?
P3 C27 1.810(2) . ?
P3 C20 1.847(2) . ?
P1 C1 1.807(2) . ?
P1 C7 1.808(2) . ?
P1 C13 1.855(3) . ?
P2 O1 1.5937(18) . ?
P2 O2 1.5938(17) . ?
P2 C14 1.795(2) . ?
P4 F5 1.553(3) . ?
P4 F2 1.556(2) . ?
P4 F4 1.560(2) . ?
P4 F1 1.569(2) . ?
P4 F3 1.5895(18) . ?
P4 F6 1.5898(19) . ?
O1 C13 1.439(3) . ?
O2 C20 1.450(3) . ?
C21 C26 1.388(3) . ?
C21 C22 1.395(3) . ?
C22 C23 1.386(3) . ?
C22 H22 0.9300 . ?
C7 C12 1.381(4) . ?
C7 C8 1.387(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C27 C32 1.375(4) . ?
C27 C28 1.380(4) . ?
C12 C11 1.389(4) . ?
C12 H12 0.9300 . ?
C14 C19 1.377(4) . ?
C14 C15 1.386(4) . ?
C1 C6 1.381(3) . ?
C1 C2 1.385(3) . ?
C23 C24 1.372(4) . ?
C23 H23 0.9300 . ?
C26 C25 1.381(3) . ?
C26 H26 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C25 C24 1.374(4) . ?
C25 H25 0.9300 . ?
C6 C5 1.384(4) . ?
C6 H6 0.9300 . ?
C24 H24 0.9300 . ?
C2 C3 1.384(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.363(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.362(5) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C32 C31 1.385(4) . ?
C32 H32 0.9300 . ?
C15 C16 1.384(4) . ?
C15 H15 0.9300 . ?
C8 C9 1.386(5) . ?
C8 H8 0.9300 . ?
C19 C18 1.378(4) . ?
C19 H19 0.9300 . ?
C18 C17 1.384(5) . ?
C18 H18 0.9300 . ?
C17 C16 1.361(5) . ?
C17 H17 0.9300 . ?
C16 H16 0.9300 . ?
C11 C10 1.361(5) . ?
C11 H11 0.9300 . ?
C28 C29 1.384(5) . ?
C28 H28 0.9300 . ?
C31 C30 1.360(6) . ?
C31 H31 0.9300 . ?
C9 C10 1.374(6) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C30 C29 1.360(6) . ?
C30 H30 0.9300 . ?
C29 H29 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Ni1 Cl1 169.90(3) . . ?
P2 Ni1 P3 84.47(2) . . ?
Cl1 Ni1 P3 97.86(3) . . ?
P2 Ni1 P1 82.60(3) . . ?
Cl1 Ni1 P1 97.14(3) . . ?
P3 Ni1 P1 161.67(3) . . ?
C21 P3 C27 108.51(11) . . ?
C21 P3 C20 105.54(11) . . ?
C27 P3 C20 105.62(11) . . ?
C21 P3 Ni1 112.54(7) . . ?
C27 P3 Ni1 120.48(9) . . ?
C20 P3 Ni1 102.74(8) . . ?
C1 P1 C7 106.53(11) . . ?
C1 P1 C13 103.22(12) . . ?
C7 P1 C13 108.53(12) . . ?
C1 P1 Ni1 122.15(7) . . ?
C7 P1 Ni1 112.00(9) . . ?
C13 P1 Ni1 103.39(8) . . ?
O1 P2 O2 105.76(10) . . ?
O1 P2 C14 104.45(11) . . ?
O2 P2 C14 105.02(10) . . ?
O1 P2 Ni1 111.38(7) . . ?
O2 P2 Ni1 113.28(7) . . ?
C14 P2 Ni1 116.04(8) . . ?
F5 P4 F2 178.0(2) . . ?
F5 P4 F4 89.59(19) . . ?
F2 P4 F4 88.6(2) . . ?
F5 P4 F1 88.72(19) . . ?
F2 P4 F1 93.1(2) . . ?
F4 P4 F1 178.2(2) . . ?
F5 P4 F3 93.18(13) . . ?
F2 P4 F3 87.58(13) . . ?
F4 P4 F3 89.91(12) . . ?
F1 P4 F3 89.62(11) . . ?
F5 P4 F6 88.30(14) . . ?
F2 P4 F6 90.96(14) . . ?
F4 P4 F6 90.68(13) . . ?
F1 P4 F6 89.83(12) . . ?
F3 P4 F6 178.42(13) . . ?
C13 O1 P2 117.35(15) . . ?
C20 O2 P2 116.95(14) . . ?
C26 C21 C22 119.2(2) . . ?
C26 C21 P3 123.19(17) . . ?
C22 C21 P3 117.49(17) . . ?
C23 C22 C21 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C12 C7 C8 119.5(2) . . ?
C12 C7 P1 118.10(18) . . ?
C8 C7 P1 122.4(2) . . ?
O2 C20 P3 106.95(14) . . ?
O2 C20 H20A 110.3 . . ?
P3 C20 H20A 110.3 . . ?
O2 C20 H20B 110.3 . . ?
P3 C20 H20B 110.3 . . ?
H20A C20 H20B 108.6 . . ?
C32 C27 C28 119.4(3) . . ?
C32 C27 P3 120.0(2) . . ?
C28 C27 P3 120.5(2) . . ?
C7 C12 C11 120.5(3) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C19 C14 C15 119.9(3) . . ?
C19 C14 P2 119.9(2) . . ?
C15 C14 P2 119.9(2) . . ?
C6 C1 C2 118.6(2) . . ?
C6 C1 P1 120.46(19) . . ?
C2 C1 P1 120.93(18) . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C26 C21 120.2(2) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
O1 C13 P1 110.58(16) . . ?
O1 C13 H13A 109.5 . . ?
P1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
P1 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C24 C25 C26 120.2(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C1 C6 C5 120.4(3) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C23 C24 C25 120.3(2) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C27 C32 C31 119.7(3) . . ?
C27 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C16 C15 C14 119.6(3) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C14 C19 C18 119.8(3) . . ?
C14 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C16 C17 C18 120.0(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C10 C11 C12 119.8(4) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C27 C28 C29 119.9(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C31 C32 120.5(4) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C31 C30 C29 120.1(3) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C29 C28 120.3(4) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?

_refine_diff_density_max         0.622
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_complex8
_database_code_depnum_ccdc_archive 'CCDC 2127593'
loop_
_audit_author_name
_audit_author_address
'Ganesan Mani'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2021-12-09 deposited with the CCDC.	2021-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H36 Cl F6 Ni O3 P5'
_chemical_formula_weight         915.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_H-M_alt        'P 21 3'
_space_group_name_Hall           'P 2ac 2ab 3'

_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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'z, x, y'
'y, z, x'
'-z+1/2, -x, y+1/2'
'-y, z+1/2, -x+1/2'
'z+1/2, -x+1/2, -y'
'-y+1/2, -z, x+1/2'
'-z, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x'

_cell_length_a                   16.0943(9)
_cell_length_b                   16.0943(9)
_cell_length_c                   16.0943(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4168.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    62912
_cell_measurement_theta_min      2.192
_cell_measurement_theta_max      27.146

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_F_000             1872
_exptl_transmission_factor_min   0.6450
_exptl_transmission_factor_max   0.7455
_exptl_crystal_size_max          0.107
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.047
_exptl_absorpt_coefficient_mu    0.784
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine focused sealed tube'
_diffrn_measurement_device_type  'APEX3 D8 QUEST PHOTON-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62912
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_av_R_equivalents  0.0979
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.192
_diffrn_reflns_theta_max         27.146
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3107
_reflns_number_gt                2369
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.810
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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    sir92
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_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)+(0.1035P)²+5.6636P] 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_abs_structure_details 
;
 Flack x determined using 922 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.024(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3107
_refine_ls_number_parameters     166
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0630
_refine_ls_wR_factor_ref         0.1973
_refine_ls_wR_factor_gt          0.1675
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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_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
C1 C 0.3086(7) 0.0158(7) 0.3829(6) 0.072(3) Uani 1 1 d . . . . .
C2 C 0.2597(7) 0.0214(9) 0.4532(8) 0.088(4) Uani 1 1 d . . . . .
H2 H 0.281982 0.008565 0.504936 0.105 Uiso 1 1 calc R U . . .
C3 C 0.1748(8) 0.0468(11) 0.4463(11) 0.106(5) Uani 1 1 d . . . . .
H3 H 0.139920 0.046846 0.492385 0.127 Uiso 1 1 calc R U . . .
C4 C 0.1463(10) 0.0712(10) 0.3692(12) 0.107(5) Uani 1 1 d . . . . .
H4 H 0.091535 0.088745 0.363351 0.128 Uiso 1 1 calc R U . . .
C5 C 0.1966(9) 0.0700(11) 0.3020(10) 0.107(5) Uani 1 1 d . . . . .
H5 H 0.175315 0.086899 0.251002 0.129 Uiso 1 1 calc R U . . .
C6 C 0.2776(9) 0.0448(11) 0.3062(9) 0.104(5) Uani 1 1 d . . . . .
H6 H 0.311605 0.046835 0.259506 0.125 Uiso 1 1 calc R U . . .
C7 C 0.4088(7) -0.1270(7) 0.3529(6) 0.066(2) Uani 1 1 d . . . . .
C8 C 0.3468(8) -0.1774(7) 0.3821(9) 0.087(4) Uani 1 1 d . . . . .
H8 H 0.307607 -0.156378 0.418957 0.104 Uiso 1 1 calc R U . . .
C9 C 0.3424(10) -0.2593(8) 0.3568(11) 0.104(5) Uani 1 1 d . . . . .
H9 H 0.300772 -0.293469 0.377769 0.125 Uiso 1 1 calc R U . . .
C10 C 0.3986(10) -0.2906(9) 0.3014(10) 0.104(5) Uani 1 1 d . . . . .
H10 H 0.396491 -0.346234 0.285928 0.125 Uiso 1 1 calc R U . . .
C11 C 0.4580(10) -0.2393(8) 0.2690(8) 0.094(4) Uani 1 1 d . . . . .
H11 H 0.494717 -0.259620 0.229289 0.113 Uiso 1 1 calc R U . . .
C12 C 0.4639(9) -0.1587(8) 0.2941(7) 0.081(3) Uani 1 1 d . . . . .
H12 H 0.504972 -0.124640 0.271925 0.097 Uiso 1 1 calc R U . . .
C13 C 0.4704(7) 0.0411(8) 0.3106(6) 0.079(3) Uani 1 1 d . . . . .
H13A H 0.469572 0.012442 0.257547 0.095 Uiso 1 1 calc R U . . .
H13B H 0.442671 0.094208 0.303899 0.095 Uiso 1 1 calc R U . . .
O1 O 0.5548(4) 0.0537(5) 0.3374(4) 0.0667(19) Uani 1 1 d . . . . .
F1 F 0.6031(6) -0.0483(8) 0.1605(6) 0.136(4) Uani 1 1 d . . . . .
F2 F 0.4838(6) -0.0383(8) 0.1005(7) 0.156(4) Uani 1 1 d . . . . .
P1 P 0.5714(2) -0.0714(2) 0.0714(2) 0.0746(13) Uani 1 3 d S T P . .
P2 P 0.41560(15) -0.02265(16) 0.39123(13) 0.0580(6) Uani 1 1 d . . . . .
P3 P 0.56574(13) 0.06574(13) 0.43426(13) 0.0515(9) Uani 1 3 d S T P . .
Cl1 Cl 0.41219(12) -0.08781(12) 0.58781(12) 0.0559(9) Uani 1 3 d S T P . .
Ni1 Ni 0.49174(5) -0.00826(5) 0.50826(5) 0.0424(4) Uani 1 3 d S T P . .


_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
C1 C2 1.380(16) . ?
C1 C6 1.411(16) . ?
C1 P2 1.835(11) . ?
C2 C3 1.431(17) . ?
C2 H2 0.9300 . ?
C3 C4 1.38(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.35(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.37(2) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.368(15) . ?
C7 C12 1.393(16) . ?
C7 P2 1.793(11) . ?
C8 C9 1.382(16) . ?
C8 H8 0.9300 . ?
C9 C10 1.37(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.366(19) . ?
C10 H10 0.9300 . ?
C11 C12 1.362(17) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 O1 1.440(13) . ?
C13 P2 1.875(11) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
O1 P3 1.581(6) . ?
F1 P1 1.568(9) . ?
F2 P1 1.579(10) . ?
P2 Ni1 2.259(2) . ?
P3 Ni1 2.063(4) . ?
Cl1 Ni1 2.218(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
C2 C1 C6 119.6(12) . . ?
C2 C1 P2 119.8(8) . . ?
C6 C1 P2 120.5(10) . . ?
C1 C2 C3 120.0(13) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 117.9(14) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
C5 C4 C3 121.1(14) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 122.4(14) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 118.6(15) . . ?
C5 C6 H6 120.7 . . ?
C1 C6 H6 120.7 . . ?
C8 C7 C12 118.7(10) . . ?
C8 C7 P2 118.7(8) . . ?
C12 C7 P2 122.5(8) . . ?
C7 C8 C9 120.1(12) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 120.6(13) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 119.3(12) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C12 C11 C10 120.7(12) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C7 120.4(12) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
O1 C13 P2 108.2(7) . . ?
O1 C13 H13A 110.0 . . ?
P2 C13 H13A 110.0 . . ?
O1 C13 H13B 110.0 . . ?
P2 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
C13 O1 P3 114.7(6) . . ?
F1 P1 F1 89.8(7) 10_554 9 ?
F1 P1 F1 89.8(7) 10_554 . ?
F1 P1 F1 89.8(7) 9 . ?
F1 P1 F2 86.5(6) 10_554 10_554 ?
F1 P1 F2 90.0(7) 9 10_554 ?
F1 P1 F2 176.3(7) . 10_554 ?
F1 P1 F2 176.3(7) 10_554 9 ?
F1 P1 F2 86.5(6) 9 9 ?
F1 P1 F2 90.0(7) . 9 ?
F2 P1 F2 93.7(7) 10_554 9 ?
F1 P1 F2 90.0(7) 10_554 . ?
F1 P1 F2 176.3(7) 9 . ?
F1 P1 F2 86.5(6) . . ?
F2 P1 F2 93.7(7) 10_554 . ?
F2 P1 F2 93.7(7) 9 . ?
C7 P2 C1 103.5(5) . . ?
C7 P2 C13 107.6(5) . . ?
C1 P2 C13 101.9(5) . . ?
C7 P2 Ni1 114.6(4) . . ?
C1 P2 Ni1 122.4(3) . . ?
C13 P2 Ni1 105.4(4) . . ?
O1 P3 O1 102.6(3) 12_556 11_645 ?
O1 P3 O1 102.6(3) 12_556 . ?
O1 P3 O1 102.6(3) 11_645 . ?
O1 P3 Ni1 115.7(3) 12_556 . ?
O1 P3 Ni1 115.7(3) 11_645 . ?
O1 P3 Ni1 115.7(3) . . ?
P3 Ni1 Cl1 180.00(13) . . ?
P3 Ni1 P2 83.74(7) . . ?
Cl1 Ni1 P2 96.26(7) . . ?
P3 Ni1 P2 83.74(7) . 12_556 ?
Cl1 Ni1 P2 96.26(7) . 12_556 ?
P2 Ni1 P2 118.83(3) . 12_556 ?
P3 Ni1 P2 83.74(7) . 11_645 ?
Cl1 Ni1 P2 96.26(7) . 11_645 ?
P2 Ni1 P2 118.83(3) . 11_645 ?
P2 Ni1 P2 118.83(3) 12_556 11_645 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 8(2) . . . . ?
P2 C1 C2 C3 -176.4(12) . . . . ?
C1 C2 C3 C4 -5(2) . . . . ?
C2 C3 C4 C5 1(3) . . . . ?
C3 C4 C5 C6 0(3) . . . . ?
C4 C5 C6 C1 3(3) . . . . ?
C2 C1 C6 C5 -7(2) . . . . ?
P2 C1 C6 C5 177.5(13) . . . . ?
C12 C7 C8 C9 4(2) . . . . ?
P2 C7 C8 C9 -176.8(12) . . . . ?
C7 C8 C9 C10 -1(3) . . . . ?
C8 C9 C10 C11 -2(3) . . . . ?
C9 C10 C11 C12 3(3) . . . . ?
C10 C11 C12 C7 -1(2) . . . . ?
C8 C7 C12 C11 -3(2) . . . . ?
P2 C7 C12 C11 177.8(11) . . . . ?
P2 C13 O1 P3 -36.4(10) . . . . ?
C8 C7 P2 C1 -47.8(11) . . . . ?
C12 C7 P2 C1 131.7(10) . . . . ?
C8 C7 P2 C13 -155.2(11) . . . . ?
C12 C7 P2 C13 24.3(12) . . . . ?
C8 C7 P2 Ni1 87.9(11) . . . . ?
C12 C7 P2 Ni1 -92.6(10) . . . . ?
C2 C1 P2 C7 103.1(11) . . . . ?
C6 C1 P2 C7 -81.0(12) . . . . ?
C2 C1 P2 C13 -145.2(11) . . . . ?
C6 C1 P2 C13 30.7(12) . . . . ?
C2 C1 P2 Ni1 -28.1(12) . . . . ?
C6 C1 P2 Ni1 147.8(10) . . . . ?
O1 C13 P2 C7 -102.6(8) . . . . ?
O1 C13 P2 C1 148.9(8) . . . . ?
O1 C13 P2 Ni1 20.1(9) . . . . ?
C13 O1 P3 O1 -87.8(9) . . . 12_556 ?
C13 O1 P3 O1 166.1(8) . . . 11_645 ?
C13 O1 P3 Ni1 39.2(8) . . . . ?

_refine_diff_density_max         0.746
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.087

