# Supplementary Information (SI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_comp_2
_database_code_depnum_ccdc_archive 'CCDC 2362530'
loop_
_audit_author_name
_audit_author_address
'Manali A. Mohite'
;IIT Bombay
India
;
_audit_update_record             
;
2024-06-13 deposited with the CCDC.	2024-08-20 downloaded from the CCDC.
;
_audit_creation_date             2024-06-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H22 N5 P'
_chemical_formula_sum            'C26 H22 N5 P'
_chemical_formula_weight         435.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   9.7622(2)
_cell_length_b                   11.3546(2)
_cell_length_c                   20.4691(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.507(2)
_cell_angle_gamma                90
_cell_volume                     2268.83(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      31.5910
_cell_measurement_theta_min      2.0450
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.056
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23165
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.752
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -20.21 123.79   0.50    2.00  16.12 -12.98 -59.25    --   288
  2  φ    -66.66  86.34   0.50    2.00  77.88 -12.98  31.50    --   306
  3  ω   -108.63  15.87   0.50    2.00    --  -12.98 -59.25  20.08  249
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0337791000
_diffrn_orient_matrix_UB_12      0.0519069000
_diffrn_orient_matrix_UB_13      0.0104282000
_diffrn_orient_matrix_UB_21      -0.0030299000
_diffrn_orient_matrix_UB_22      -0.0228030000
_diffrn_orient_matrix_UB_23      0.0322209000
_diffrn_orient_matrix_UB_31      0.0642479000
_diffrn_orient_matrix_UB_32      0.0262357000
_diffrn_orient_matrix_UB_33      0.0073615000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3660
_reflns_number_total             3974
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         3974
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0367P)²+0.8034P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0817
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C2(H2), C20(H20), C26(H26), C22(H22), C16(H16), C13(H13),
 C25(H25), C19(H19), C23(H23), C9(H9), C12(H12), C18(H18), C24(H24), C17(H17),
 C11(H11), C10(H10)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.41943(3) 0.10020(3) 0.67236(2) 0.02737(11) Uani 1 1 d . . . . .
N1 N 0.53806(10) 0.38229(9) 0.58802(5) 0.0232(2) Uani 1 1 d . . . . .
N5 N 0.79641(11) 0.61431(9) 0.49230(5) 0.0264(2) Uani 1 1 d . . . . .
N2 N 0.45621(11) 0.19492(9) 0.60952(5) 0.0264(2) Uani 1 1 d . . . . .
N4 N 0.75842(13) 0.71258(10) 0.52526(6) 0.0391(3) Uani 1 1 d . . . . .
N3 N 0.66065(13) 0.68166(10) 0.56508(6) 0.0372(3) Uani 1 1 d . . . . .
C1 C 0.44976(12) 0.31659(11) 0.62105(6) 0.0234(3) Uani 1 1 d . . . . .
C5 C 0.53395(12) 0.50011(11) 0.59635(6) 0.0239(3) Uani 1 1 d . . . . .
C6 C 0.63607(13) 0.56422(11) 0.55831(6) 0.0249(3) Uani 1 1 d . . . . .
C4 C 0.44286(13) 0.55606(12) 0.63732(6) 0.0271(3) Uani 1 1 d . . . . .
H4 H 0.4427 0.6393 0.6419 0.033 Uiso 1 1 calc R U . . .
C3 C 0.35162(13) 0.48599(12) 0.67157(6) 0.0283(3) Uani 1 1 d . . . . .
H3 H 0.2878 0.5213 0.7004 0.034 Uiso 1 1 calc R U . . .
C2 C 0.35338(13) 0.36549(12) 0.66388(6) 0.0274(3) Uani 1 1 d . . . . .
H2 H 0.2912 0.3167 0.6869 0.033 Uiso 1 1 calc R U . . .
C7 C 0.72234(13) 0.52119(12) 0.51217(6) 0.0257(3) Uani 1 1 d . . . . .
C21 C 0.31939(13) -0.01433(11) 0.63159(7) 0.0285(3) Uani 1 1 d . . . . .
C14 C 0.54738(14) 0.15656(12) 0.55641(6) 0.0298(3) Uani 1 1 d . . . . .
H14A H 0.6426 0.1745 0.5682 0.045 Uiso 1 1 calc R U . . .
H14B H 0.5227 0.1982 0.5160 0.045 Uiso 1 1 calc R U . . .
H14C H 0.5373 0.0715 0.5497 0.045 Uiso 1 1 calc R U . . .
C15 C 0.58763(13) 0.03304(12) 0.68625(6) 0.0286(3) Uani 1 1 d . . . . .
C20 C 0.63494(14) -0.07200(13) 0.65952(7) 0.0330(3) Uani 1 1 d . . . . .
H20 H 0.5756 -0.1187 0.6332 0.040 Uiso 1 1 calc R U . . .
C26 C 0.28604(14) -0.11537(12) 0.66703(7) 0.0345(3) Uani 1 1 d . . . . .
H26 H 0.3286 -0.1291 0.7082 0.041 Uiso 1 1 calc R U . . .
C8 C 0.90219(13) 0.61991(12) 0.44461(6) 0.0280(3) Uani 1 1 d . . . . .
C22 C 0.25751(14) 0.00261(12) 0.57054(7) 0.0336(3) Uani 1 1 d . . . . .
H22 H 0.2796 0.0703 0.5454 0.040 Uiso 1 1 calc R U . . .
C16 C 0.67684(15) 0.09949(13) 0.72512(7) 0.0354(3) Uani 1 1 d . . . . .
H16 H 0.6458 0.1713 0.7437 0.042 Uiso 1 1 calc R U . . .
C13 C 0.94772(14) 0.51739(13) 0.41571(7) 0.0339(3) Uani 1 1 d . . . . .
H13 H 0.9106 0.4435 0.4281 0.041 Uiso 1 1 calc R U . . .
C25 C 0.19168(15) -0.19581(13) 0.64278(8) 0.0426(4) Uani 1 1 d . . . . .
H25 H 0.1695 -0.2639 0.6675 0.051 Uiso 1 1 calc R U . . .
C19 C 0.76888(16) -0.10878(14) 0.67133(7) 0.0402(4) Uani 1 1 d . . . . .
H19 H 0.8009 -0.1802 0.6527 0.048 Uiso 1 1 calc R U . . .
C23 C 0.16389(15) -0.07884(13) 0.54630(8) 0.0412(4) Uani 1 1 d . . . . .
H23 H 0.1230 -0.0671 0.5045 0.049 Uiso 1 1 calc R U . . .
C9 C 0.95630(15) 0.72775(14) 0.42741(7) 0.0399(3) Uani 1 1 d . . . . .
H9 H 0.9250 0.7980 0.4476 0.048 Uiso 1 1 calc R U . . .
C12 C 1.04829(15) 0.52346(15) 0.36835(7) 0.0420(4) Uani 1 1 d . . . . .
H12 H 1.0798 0.4533 0.3481 0.050 Uiso 1 1 calc R U . . .
C18 C 0.85569(16) -0.04150(15) 0.71015(8) 0.0445(4) Uani 1 1 d . . . . .
H18 H 0.9470 -0.0669 0.7183 0.053 Uiso 1 1 calc R U . . .
C24 C 0.12987(15) -0.17694(14) 0.58272(9) 0.0457(4) Uani 1 1 d . . . . .
H24 H 0.0640 -0.2314 0.5664 0.055 Uiso 1 1 calc R U . . .
C17 C 0.80937(16) 0.06252(15) 0.73702(8) 0.0431(4) Uani 1 1 d . . . . .
H17 H 0.8687 0.1086 0.7637 0.052 Uiso 1 1 calc R U . . .
C11 C 1.10281(16) 0.63045(16) 0.35044(8) 0.0472(4) Uani 1 1 d . . . . .
H11 H 1.1713 0.6343 0.3178 0.057 Uiso 1 1 calc R U . . .
C10 C 1.05729(17) 0.73187(16) 0.38012(8) 0.0501(4) Uani 1 1 d . . . . .
H10 H 1.0955 0.8056 0.3681 0.060 Uiso 1 1 calc R U . . .
H7 H 0.7316(15) 0.4458(14) 0.4950(7) 0.035(4) Uiso 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
P1 N2 1.7170(11) . ?
P1 C21 1.8240(14) . ?
P1 C15 1.8303(14) . ?
N1 C1 1.3293(16) . ?
N1 C5 1.3492(16) . ?
N5 N4 1.3573(16) . ?
N5 C7 1.3459(17) . ?
N5 C8 1.4286(17) . ?
N2 C1 1.4031(16) . ?
N2 C14 1.4768(16) . ?
N4 N3 1.3084(17) . ?
N3 C6 1.3617(17) . ?
C1 C2 1.4059(17) . ?
C5 C6 1.4641(18) . ?
C5 C4 1.3824(18) . ?
C6 C7 1.3615(18) . ?
C4 H4 0.9500 . ?
C4 C3 1.3888(19) . ?
C3 H3 0.9500 . ?
C3 C2 1.3774(19) . ?
C2 H2 0.9500 . ?
C7 H7 0.930(16) . ?
C21 C26 1.3973(19) . ?
C21 C22 1.396(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.3927(19) . ?
C15 C16 1.3959(19) . ?
C20 H20 0.9500 . ?
C20 C19 1.392(2) . ?
C26 H26 0.9500 . ?
C26 C25 1.386(2) . ?
C8 C13 1.3811(19) . ?
C8 C9 1.380(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(2) . ?
C13 H13 0.9500 . ?
C13 C12 1.387(2) . ?
C25 H25 0.9500 . ?
C25 C24 1.381(2) . ?
C19 H19 0.9500 . ?
C19 C18 1.386(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(2) . ?
C12 H12 0.9500 . ?
C12 C11 1.377(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.381(2) . ?
C24 H24 0.9500 . ?
C17 H17 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.377(2) . ?
C10 H10 0.9500 . ?

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
N2 P1 C21 102.62(6) . . ?
N2 P1 C15 100.61(6) . . ?
C21 P1 C15 104.48(6) . . ?
C1 N1 C5 118.17(11) . . ?
N4 N5 C8 120.36(10) . . ?
C7 N5 N4 110.22(11) . . ?
C7 N5 C8 129.42(11) . . ?
C1 N2 P1 118.73(8) . . ?
C1 N2 C14 116.26(10) . . ?
C14 N2 P1 119.88(9) . . ?
N3 N4 N5 107.04(10) . . ?
N4 N3 C6 109.16(11) . . ?
N1 C1 N2 115.90(11) . . ?
N1 C1 C2 122.42(12) . . ?
N2 C1 C2 121.67(11) . . ?
N1 C5 C6 113.87(11) . . ?
N1 C5 C4 123.52(12) . . ?
C4 C5 C6 122.61(12) . . ?
N3 C6 C5 123.57(12) . . ?
C7 C6 N3 108.20(12) . . ?
C7 C6 C5 128.22(12) . . ?
C5 C4 H4 121.2 . . ?
C5 C4 C3 117.51(12) . . ?
C3 C4 H4 121.2 . . ?
C4 C3 H3 119.9 . . ?
C2 C3 C4 120.18(12) . . ?
C2 C3 H3 119.9 . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.21(12) . . ?
C3 C2 H2 120.9 . . ?
N5 C7 C6 105.37(11) . . ?
N5 C7 H7 123.7(9) . . ?
C6 C7 H7 131.0(9) . . ?
C26 C21 P1 118.30(11) . . ?
C22 C21 P1 122.47(10) . . ?
C22 C21 C26 118.47(13) . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 P1 126.58(10) . . ?
C20 C15 C16 118.64(13) . . ?
C16 C15 P1 114.69(11) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 C15 120.20(13) . . ?
C19 C20 H20 119.9 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.82(14) . . ?
C25 C26 H26 119.6 . . ?
C13 C8 N5 119.51(12) . . ?
C9 C8 N5 119.62(12) . . ?
C9 C8 C13 120.86(13) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.40(14) . . ?
C23 C22 H22 119.8 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.03(14) . . ?
C17 C16 H16 119.5 . . ?
C8 C13 H13 120.3 . . ?
C8 C13 C12 119.33(14) . . ?
C12 C13 H13 120.3 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 120.01(14) . . ?
C24 C25 H25 120.0 . . ?
C20 C19 H19 119.9 . . ?
C18 C19 C20 120.19(15) . . ?
C18 C19 H19 119.9 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.29(15) . . ?
C24 C23 H23 119.9 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 118.91(15) . . ?
C10 C9 H9 120.5 . . ?
C13 C12 H12 119.8 . . ?
C11 C12 C13 120.48(15) . . ?
C11 C12 H12 119.8 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 119.93(14) . . ?
C17 C18 H18 120.0 . . ?
C25 C24 C23 119.98(14) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C16 C17 C18 119.99(14) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C12 C11 H11 120.2 . . ?
C12 C11 C10 119.55(14) . . ?
C10 C11 H11 120.2 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.87(15) . . ?
C11 C10 H10 119.6 . . ?

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
P1 N2 C1 N1 147.25(9) . . . . ?
P1 N2 C1 C2 -34.14(16) . . . . ?
P1 C21 C26 C25 169.00(11) . . . . ?
P1 C21 C22 C23 -169.11(11) . . . . ?
P1 C15 C20 C19 176.02(11) . . . . ?
P1 C15 C16 C17 -176.77(11) . . . . ?
N1 C1 C2 C3 -0.14(19) . . . . ?
N1 C5 C6 N3 -172.05(12) . . . . ?
N1 C5 C6 C7 7.06(18) . . . . ?
N1 C5 C4 C3 0.20(18) . . . . ?
N5 N4 N3 C6 0.40(16) . . . . ?
N5 C8 C13 C12 178.56(12) . . . . ?
N5 C8 C9 C10 -178.84(13) . . . . ?
N2 P1 C21 C26 171.98(10) . . . . ?
N2 P1 C21 C22 -18.17(12) . . . . ?
N2 P1 C15 C20 -94.37(12) . . . . ?
N2 P1 C15 C16 82.15(11) . . . . ?
N2 C1 C2 C3 -178.65(12) . . . . ?
N4 N5 C7 C6 0.40(14) . . . . ?
N4 N5 C8 C13 174.37(12) . . . . ?
N4 N5 C8 C9 -6.46(18) . . . . ?
N4 N3 C6 C5 179.11(12) . . . . ?
N4 N3 C6 C7 -0.16(16) . . . . ?
N3 C6 C7 N5 -0.15(14) . . . . ?
C1 N1 C5 C6 179.45(10) . . . . ?
C1 N1 C5 C4 -0.04(18) . . . . ?
C5 N1 C1 N2 178.60(10) . . . . ?
C5 N1 C1 C2 0.00(17) . . . . ?
C5 C6 C7 N5 -179.37(12) . . . . ?
C5 C4 C3 C2 -0.34(18) . . . . ?
C6 C5 C4 C3 -179.24(11) . . . . ?
C4 C5 C6 N3 7.45(19) . . . . ?
C4 C5 C6 C7 -173.44(12) . . . . ?
C4 C3 C2 C1 0.31(19) . . . . ?
C7 N5 N4 N3 -0.51(15) . . . . ?
C7 N5 C8 C13 -5.2(2) . . . . ?
C7 N5 C8 C9 174.00(13) . . . . ?
C21 P1 N2 C1 139.36(10) . . . . ?
C21 P1 N2 C14 -66.89(11) . . . . ?
C21 P1 C15 C20 11.77(13) . . . . ?
C21 P1 C15 C16 -171.71(10) . . . . ?
C21 C26 C25 C24 0.4(2) . . . . ?
C21 C22 C23 C24 0.7(2) . . . . ?
C14 N2 C1 N1 -7.43(16) . . . . ?
C14 N2 C1 C2 171.17(11) . . . . ?
C15 P1 N2 C1 -113.02(10) . . . . ?
C15 P1 N2 C14 40.73(11) . . . . ?
C15 P1 C21 C26 67.34(11) . . . . ?
C15 P1 C21 C22 -122.81(11) . . . . ?
C15 C20 C19 C18 0.5(2) . . . . ?
C15 C16 C17 C18 0.2(2) . . . . ?
C20 C15 C16 C17 0.0(2) . . . . ?
C20 C19 C18 C17 -0.2(2) . . . . ?
C26 C21 C22 C23 0.73(19) . . . . ?
C26 C25 C24 C23 1.1(2) . . . . ?
C8 N5 N4 N3 179.87(11) . . . . ?
C8 N5 C7 C6 179.98(12) . . . . ?
C8 C13 C12 C11 0.3(2) . . . . ?
C8 C9 C10 C11 0.3(2) . . . . ?
C22 C21 C26 C25 -1.27(19) . . . . ?
C22 C23 C24 C25 -1.6(2) . . . . ?
C16 C15 C20 C19 -0.4(2) . . . . ?
C13 C8 C9 C10 0.3(2) . . . . ?
C13 C12 C11 C10 0.3(2) . . . . ?
C19 C18 C17 C16 -0.1(2) . . . . ?
C9 C8 C13 C12 -0.6(2) . . . . ?
C12 C11 C10 C9 -0.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.451
_oxdiff_exptl_absorpt_empirical_full_min 0.734
####################################################################### 
# 
# 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_comp_5
_database_code_depnum_ccdc_archive 'CCDC 2362532'
loop_
_audit_author_name
_audit_author_address
'Manali A. Mohite'
;IIT Bombay
India
;
_audit_update_record             
;
2024-06-13 deposited with the CCDC.	2024-08-20 downloaded from the CCDC.
;
_audit_creation_date             2024-03-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H22 Cl N5 Ni P, C F3 O3 S'
_chemical_formula_sum            'C27 H22 Cl F3 N5 Ni O3 P S'
_chemical_formula_weight         678.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.5305(4)
_cell_length_b                   9.4375(4)
_cell_length_c                   17.6861(6)
_cell_angle_alpha                90.703(3)
_cell_angle_beta                 98.984(3)
_cell_angle_gamma                99.254(4)
_cell_volume                     1387.05(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19915
_cell_measurement_temperature    273.15(10)
_cell_measurement_theta_max      31.7810
_cell_measurement_theta_min      2.1360
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.909
_exptl_absorpt_coefficient_mu    0.990
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.052
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1133
_diffrn_reflns_av_unetI/netI     0.0883
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42950
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.829
_diffrn_reflns_theta_min         2.188
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      273.15(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -107.47   8.23   1.30   60.00    --  -22.47 -73.76 -28.25   89
  2  ω    -59.57  22.33   1.30   60.00    --  -22.47  88.31 -85.97   63
  3  ω   -107.47   8.23   1.30   60.00    --  -22.47 -73.76 178.75   89
  4  ω    -59.57  22.33   1.30   60.00    --  -22.47  88.31  70.03   63
  5  ω   -107.47   8.23   1.30   60.00    --  -22.47 -73.76  76.75   89
  6  ω    -59.57  22.33   1.30   60.00    --  -22.47  88.31 172.03   63
  7  ω   -107.47   8.23   1.30   60.00    --  -22.47 -73.76-130.25   89
  8  ω    -59.57  22.33   1.30   60.00    --  -22.47  88.31 -31.97   63
  9  ω   -107.47   8.23   1.30   60.00    --  -22.47 -73.76  25.75   89
 10  ω   -107.47   8.23   1.30   60.00    --  -22.47 -73.76 -79.25   89
 11  ω   -107.47   8.23   1.30   60.00    --  -22.47 -73.76 127.75   89
 12  ω    -59.57  22.33   1.30   60.00    --  -22.47  88.31-136.97   63
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0663177000
_diffrn_orient_matrix_UB_12      -0.0358707000
_diffrn_orient_matrix_UB_13      -0.0019183000
_diffrn_orient_matrix_UB_21      -0.0166037000
_diffrn_orient_matrix_UB_22      -0.0009382000
_diffrn_orient_matrix_UB_23      -0.0405872000
_diffrn_orient_matrix_UB_31      0.0510934000
_diffrn_orient_matrix_UB_32      0.0672275000
_diffrn_orient_matrix_UB_33      0.0001764000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5909
_reflns_number_total             8927
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         8927
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0576
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0454P)²+1.2949P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1262
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C13(H13), C7(H7), C4(H4), C9(H9), C10(H10), C12(H12),
 C11(H11), C16(H16), C22(H22), C20(H20), C18(H18), C19(H19), C17(H17), C23(H23),
  C24(H24), C26(H26), C25(H25)
1.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.46509(4) 0.25634(4) 0.29363(2) 0.01576(9) Uani 1 1 d . . . . .
Cl1 Cl 0.64582(8) 0.36938(7) 0.38153(4) 0.02194(15) Uani 1 1 d . . . . .
S1 S 0.58727(9) 0.83093(8) 0.13855(4) 0.02285(16) Uani 1 1 d . . . . .
P1 P 0.28259(8) 0.25890(8) 0.36256(4) 0.01795(15) Uani 1 1 d . . . . .
F2 F 0.6081(3) 0.5644(2) 0.10274(12) 0.0445(5) Uani 1 1 d . . . . .
F1 F 0.5855(3) 0.6009(2) 0.21987(12) 0.0433(5) Uani 1 1 d . . . . .
F3 F 0.8095(2) 0.6743(2) 0.18139(13) 0.0473(6) Uani 1 1 d . . . . .
O2 O 0.6416(3) 0.9154(2) 0.20875(12) 0.0325(5) Uani 1 1 d . . . . .
N4 N 0.7364(3) 0.3035(2) 0.20211(13) 0.0187(5) Uani 1 1 d . . . . .
N1 N 0.3004(3) 0.1544(2) 0.22124(12) 0.0160(4) Uani 1 1 d . . . . .
N3 N 0.5891(3) 0.2526(2) 0.21191(13) 0.0180(5) Uani 1 1 d . . . . .
O1 O 0.6737(3) 0.8778(3) 0.07666(13) 0.0417(6) Uani 1 1 d . . . . .
N5 N 0.7410(3) 0.2783(2) 0.12711(13) 0.0180(5) Uani 1 1 d . . . . .
N2 N 0.1298(3) 0.1417(3) 0.31054(13) 0.0206(5) Uani 1 1 d . . . . .
O3 O 0.4179(3) 0.7933(3) 0.11628(18) 0.0525(8) Uani 1 1 d . . . . .
C6 C 0.4998(3) 0.1937(3) 0.14429(15) 0.0171(5) Uani 1 1 d . . . . .
C1 C 0.1513(3) 0.1085(3) 0.23713(15) 0.0172(5) Uani 1 1 d . . . . .
C3 C 0.0685(4) 0.0111(3) 0.10945(16) 0.0227(6) Uani 1 1 d . . . . .
H3 H -0.0099 -0.0382 0.0716 0.027 Uiso 1 1 calc R U . . .
C2 C 0.0312(3) 0.0338(3) 0.18107(16) 0.0209(6) Uani 1 1 d . . . . .
H2 H -0.0712 0.0005 0.1920 0.025 Uiso 1 1 calc R U . . .
C13 C 1.0184(3) 0.4009(3) 0.14656(17) 0.0234(6) Uani 1 1 d . . . . .
H13 H 1.0098 0.4254 0.1967 0.028 Uiso 1 1 calc R U . . .
C7 C 0.5966(3) 0.2110(3) 0.08972(16) 0.0194(6) Uani 1 1 d . . . . .
H7 H 0.5697 0.1829 0.0381 0.023 Uiso 1 1 calc R U . . .
C5 C 0.3348(3) 0.1319(3) 0.14972(15) 0.0176(5) Uani 1 1 d . . . . .
C8 C 0.8883(3) 0.3230(3) 0.09817(15) 0.0188(5) Uani 1 1 d . . . . .
C4 C 0.2209(3) 0.0603(3) 0.09274(16) 0.0214(6) Uani 1 1 d . . . . .
H4 H 0.2452 0.0452 0.0441 0.026 Uiso 1 1 calc R U . . .
C9 C 0.8993(4) 0.2864(3) 0.02311(16) 0.0221(6) Uani 1 1 d . . . . .
H9 H 0.8112 0.2351 -0.0090 0.026 Uiso 1 1 calc R U . . .
C15 C 0.3010(3) 0.1889(3) 0.45683(15) 0.0220(6) Uani 1 1 d . . . . .
C14 C -0.0296(3) 0.1033(3) 0.33335(17) 0.0237(6) Uani 1 1 d . . . . .
H14A H -0.0206 0.1187 0.3877 0.036 Uiso 1 1 calc R U . . .
H14B H -0.0707 0.0039 0.3198 0.036 Uiso 1 1 calc R U . . .
H14C H -0.1015 0.1620 0.3074 0.036 Uiso 1 1 calc R U . . .
C10 C 1.0446(4) 0.3281(3) -0.00314(17) 0.0258(6) Uani 1 1 d . . . . .
H10 H 1.0535 0.3046 -0.0533 0.031 Uiso 1 1 calc R U . . .
C12 C 1.1613(4) 0.4412(3) 0.11863(18) 0.0281(7) Uani 1 1 d . . . . .
H12 H 1.2492 0.4941 0.1501 0.034 Uiso 1 1 calc R U . . .
C21 C 0.2155(3) 0.4315(3) 0.36489(18) 0.0248(6) Uani 1 1 d . . . . .
C11 C 1.1746(4) 0.4034(3) 0.04400(18) 0.0277(7) Uani 1 1 d . . . . .
H11 H 1.2717 0.4293 0.0261 0.033 Uiso 1 1 calc R U . . .
C27 C 0.6507(4) 0.6591(3) 0.16207(17) 0.0252(6) Uani 1 1 d . . . . .
C16 C 0.2896(4) 0.0403(4) 0.46344(17) 0.0276(7) Uani 1 1 d . . . . .
H16 H 0.2660 -0.0198 0.4197 0.033 Uiso 1 1 calc R U . . .
C22 C 0.2872(4) 0.5402(3) 0.32283(19) 0.0315(7) Uani 1 1 d . . . . .
H22 H 0.3757 0.5269 0.3005 0.038 Uiso 1 1 calc R U . . .
C20 C 0.3362(4) 0.2784(4) 0.52219(18) 0.0347(8) Uani 1 1 d . . . . .
H20 H 0.3448 0.3774 0.5181 0.042 Uiso 1 1 calc R U . . .
C18 C 0.3479(4) 0.0726(5) 0.59991(19) 0.0438(10) Uani 1 1 d . . . . .
H18 H 0.3642 0.0341 0.6481 0.053 Uiso 1 1 calc R U . . .
C19 C 0.3582(4) 0.2197(5) 0.59331(19) 0.0468(10) Uani 1 1 d . . . . .
H19 H 0.3801 0.2794 0.6372 0.056 Uiso 1 1 calc R U . . .
C17 C 0.3136(4) -0.0174(4) 0.5351(2) 0.0380(8) Uani 1 1 d . . . . .
H17 H 0.3066 -0.1162 0.5396 0.046 Uiso 1 1 calc R U . . .
C23 C 0.2273(5) 0.6684(4) 0.3140(2) 0.0464(10) Uani 1 1 d . . . . .
H23 H 0.2759 0.7408 0.2860 0.056 Uiso 1 1 calc R U . . .
C24 C 0.0969(5) 0.6881(4) 0.3465(3) 0.0616(14) Uani 1 1 d . . . . .
H24 H 0.0554 0.7732 0.3397 0.074 Uiso 1 1 calc R U . . .
C26 C 0.0853(5) 0.4535(4) 0.3979(3) 0.0558(12) Uani 1 1 d . . . . .
H26 H 0.0362 0.3819 0.4261 0.067 Uiso 1 1 calc R U . . .
C25 C 0.0269(5) 0.5826(4) 0.3891(4) 0.0747(17) Uani 1 1 d . . . . .
H25 H -0.0601 0.5976 0.4123 0.090 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 Cl1 2.1479(7) . ?
Ni1 P1 2.1248(8) . ?
Ni1 N1 1.874(2) . ?
Ni1 N3 1.923(2) . ?
S1 O2 1.439(2) . ?
S1 O1 1.448(3) . ?
S1 O3 1.422(3) . ?
S1 C27 1.823(3) . ?
P1 N2 1.704(2) . ?
P1 C15 1.794(3) . ?
P1 C21 1.813(3) . ?
F2 C27 1.336(3) . ?
F1 C27 1.323(3) . ?
F3 C27 1.329(4) . ?
N4 N3 1.309(3) . ?
N4 N5 1.352(3) . ?
N1 C1 1.349(3) . ?
N1 C5 1.364(3) . ?
N3 C6 1.372(3) . ?
N5 C7 1.357(3) . ?
N5 C8 1.434(4) . ?
N2 C1 1.379(3) . ?
N2 C14 1.469(4) . ?
C6 C7 1.360(4) . ?
C6 C5 1.453(4) . ?
C1 C2 1.401(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.376(4) . ?
C3 C4 1.386(4) . ?
C2 H2 0.9300 . ?
C13 H13 0.9300 . ?
C13 C8 1.389(4) . ?
C13 C12 1.385(4) . ?
C7 H7 0.9300 . ?
C5 C4 1.372(4) . ?
C8 C9 1.389(4) . ?
C4 H4 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.391(4) . ?
C15 C16 1.398(4) . ?
C15 C20 1.388(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C10 H10 0.9300 . ?
C10 C11 1.369(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.389(4) . ?
C21 C22 1.393(4) . ?
C21 C26 1.375(5) . ?
C11 H11 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.384(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.388(5) . ?
C20 H20 0.9300 . ?
C20 C19 1.379(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.384(6) . ?
C18 C17 1.383(5) . ?
C19 H19 0.9300 . ?
C17 H17 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.366(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.372(7) . ?
C26 H26 0.9300 . ?
C26 C25 1.391(6) . ?
C25 H25 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
P1 Ni1 Cl1 91.88(3) . . ?
N1 Ni1 Cl1 176.75(8) . . ?
N1 Ni1 P1 85.12(7) . . ?
N1 Ni1 N3 83.14(10) . . ?
N3 Ni1 Cl1 99.98(7) . . ?
N3 Ni1 P1 166.61(7) . . ?
O2 S1 O1 114.15(15) . . ?
O2 S1 C27 102.97(14) . . ?
O1 S1 C27 103.13(14) . . ?
O3 S1 O2 116.46(16) . . ?
O3 S1 O1 114.41(17) . . ?
O3 S1 C27 103.26(15) . . ?
N2 P1 Ni1 100.34(8) . . ?
N2 P1 C15 104.04(12) . . ?
N2 P1 C21 107.10(13) . . ?
C15 P1 Ni1 121.48(10) . . ?
C15 P1 C21 109.47(14) . . ?
C21 P1 Ni1 112.67(11) . . ?
N3 N4 N5 105.7(2) . . ?
C1 N1 Ni1 122.34(18) . . ?
C1 N1 C5 120.4(2) . . ?
C5 N1 Ni1 117.26(18) . . ?
N4 N3 Ni1 135.91(18) . . ?
N4 N3 C6 110.4(2) . . ?
C6 N3 Ni1 113.40(18) . . ?
N4 N5 C7 111.5(2) . . ?
N4 N5 C8 119.1(2) . . ?
C7 N5 C8 129.4(2) . . ?
C1 N2 P1 115.47(18) . . ?
C1 N2 C14 119.9(2) . . ?
C14 N2 P1 123.24(19) . . ?
N3 C6 C5 114.5(2) . . ?
C7 C6 N3 107.6(2) . . ?
C7 C6 C5 137.9(2) . . ?
N1 C1 N2 115.0(2) . . ?
N1 C1 C2 120.5(2) . . ?
N2 C1 C2 124.5(2) . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.2(3) . . ?
C4 C3 H3 119.4 . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.3(3) . . ?
C3 C2 H2 120.8 . . ?
C8 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C12 C13 C8 118.6(3) . . ?
N5 C7 C6 104.8(2) . . ?
N5 C7 H7 127.6 . . ?
C6 C7 H7 127.6 . . ?
N1 C5 C6 111.4(2) . . ?
N1 C5 C4 121.3(3) . . ?
C4 C5 C6 127.3(3) . . ?
C13 C8 N5 119.0(2) . . ?
C9 C8 N5 119.8(3) . . ?
C9 C8 C13 121.3(3) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.3(3) . . ?
C5 C4 H4 120.8 . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.7(3) . . ?
C10 C9 H9 120.6 . . ?
C16 C15 P1 118.2(2) . . ?
C20 C15 P1 121.8(3) . . ?
C20 C15 C16 119.9(3) . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.8(3) . . ?
C11 C10 H10 119.6 . . ?
C13 C12 H12 119.7 . . ?
C13 C12 C11 120.7(3) . . ?
C11 C12 H12 119.7 . . ?
C22 C21 P1 117.6(2) . . ?
C26 C21 P1 122.9(3) . . ?
C26 C21 C22 118.9(3) . . ?
C10 C11 C12 119.9(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
F2 C27 S1 111.6(2) . . ?
F1 C27 S1 111.7(2) . . ?
F1 C27 F2 107.1(2) . . ?
F1 C27 F3 107.8(3) . . ?
F3 C27 S1 111.1(2) . . ?
F3 C27 F2 107.3(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C15 C20 H20 120.2 . . ?
C19 C20 C15 119.6(3) . . ?
C19 C20 H20 120.2 . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.3(3) . . ?
C20 C19 C18 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.7(4) . . ?
C18 C17 H17 120.2 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 119.9(4) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(4) . . ?
C25 C24 H24 119.9 . . ?
C21 C26 H26 119.9 . . ?
C21 C26 C25 120.2(4) . . ?
C25 C26 H26 119.9 . . ?
C24 C25 C26 120.3(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?

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
Ni1 P1 N2 C1 -13.8(2) . . . . ?
Ni1 P1 N2 C14 180.0(2) . . . . ?
Ni1 P1 C15 C16 -70.2(2) . . . . ?
Ni1 P1 C15 C20 105.5(3) . . . . ?
Ni1 P1 C21 C22 0.2(3) . . . . ?
Ni1 P1 C21 C26 171.8(3) . . . . ?
Ni1 N1 C1 N2 -0.3(3) . . . . ?
Ni1 N1 C1 C2 179.34(19) . . . . ?
Ni1 N1 C5 C6 0.3(3) . . . . ?
Ni1 N1 C5 C4 -178.9(2) . . . . ?
Ni1 N3 C6 C7 173.73(18) . . . . ?
Ni1 N3 C6 C5 -6.5(3) . . . . ?
P1 Ni1 N1 C1 -7.2(2) . . . . ?
P1 Ni1 N1 C5 170.49(19) . . . . ?
P1 N2 C1 N1 10.4(3) . . . . ?
P1 N2 C1 C2 -169.2(2) . . . . ?
P1 C15 C16 C17 175.8(2) . . . . ?
P1 C15 C20 C19 -176.3(3) . . . . ?
P1 C21 C22 C23 171.6(3) . . . . ?
P1 C21 C26 C25 -171.5(4) . . . . ?
O2 S1 C27 F2 179.3(2) . . . . ?
O2 S1 C27 F1 59.4(3) . . . . ?
O2 S1 C27 F3 -61.0(2) . . . . ?
N4 N3 C6 C7 -0.8(3) . . . . ?
N4 N3 C6 C5 179.0(2) . . . . ?
N4 N5 C7 C6 -0.3(3) . . . . ?
N4 N5 C8 C13 -5.0(4) . . . . ?
N4 N5 C8 C9 174.1(2) . . . . ?
N1 C1 C2 C3 -1.2(4) . . . . ?
N1 C5 C4 C3 0.1(4) . . . . ?
N3 Ni1 N1 C1 179.2(2) . . . . ?
N3 Ni1 N1 C5 -3.06(19) . . . . ?
N3 N4 N5 C7 -0.2(3) . . . . ?
N3 N4 N5 C8 179.8(2) . . . . ?
N3 C6 C7 N5 0.6(3) . . . . ?
N3 C6 C5 N1 4.1(3) . . . . ?
N3 C6 C5 C4 -176.7(3) . . . . ?
O1 S1 C27 F2 -61.7(2) . . . . ?
O1 S1 C27 F1 178.4(2) . . . . ?
O1 S1 C27 F3 58.0(2) . . . . ?
N5 N4 N3 Ni1 -172.2(2) . . . . ?
N5 N4 N3 C6 0.6(3) . . . . ?
N5 C8 C9 C10 -178.5(2) . . . . ?
N2 P1 C15 C16 41.5(3) . . . . ?
N2 P1 C15 C20 -142.8(3) . . . . ?
N2 P1 C21 C22 -109.2(2) . . . . ?
N2 P1 C21 C26 62.4(3) . . . . ?
N2 C1 C2 C3 178.4(3) . . . . ?
O3 S1 C27 F2 57.7(3) . . . . ?
O3 S1 C27 F1 -62.2(3) . . . . ?
O3 S1 C27 F3 177.4(2) . . . . ?
C6 C5 C4 C3 -179.0(3) . . . . ?
C1 N1 C5 C6 178.1(2) . . . . ?
C1 N1 C5 C4 -1.2(4) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C13 C8 C9 C10 0.6(4) . . . . ?
C13 C12 C11 C10 1.4(5) . . . . ?
C7 N5 C8 C13 174.9(3) . . . . ?
C7 N5 C8 C9 -5.9(4) . . . . ?
C7 C6 C5 N1 -176.2(3) . . . . ?
C7 C6 C5 C4 3.0(5) . . . . ?
C5 N1 C1 N2 -177.9(2) . . . . ?
C5 N1 C1 C2 1.7(4) . . . . ?
C5 C6 C7 N5 -179.1(3) . . . . ?
C8 N5 C7 C6 179.7(3) . . . . ?
C8 C13 C12 C11 -0.6(5) . . . . ?
C8 C9 C10 C11 0.2(4) . . . . ?
C4 C3 C2 C1 0.1(4) . . . . ?
C9 C10 C11 C12 -1.2(5) . . . . ?
C15 P1 N2 C1 -140.1(2) . . . . ?
C15 P1 N2 C14 53.6(3) . . . . ?
C15 P1 C21 C22 138.6(2) . . . . ?
C15 P1 C21 C26 -49.8(4) . . . . ?
C15 C16 C17 C18 0.3(5) . . . . ?
C15 C20 C19 C18 1.0(5) . . . . ?
C14 N2 C1 N1 177.1(2) . . . . ?
C14 N2 C1 C2 -2.5(4) . . . . ?
C12 C13 C8 N5 178.8(3) . . . . ?
C12 C13 C8 C9 -0.4(4) . . . . ?
C21 P1 N2 C1 104.0(2) . . . . ?
C21 P1 N2 C14 -62.2(3) . . . . ?
C21 P1 C15 C16 155.7(2) . . . . ?
C21 P1 C15 C20 -28.6(3) . . . . ?
C21 C22 C23 C24 -0.2(5) . . . . ?
C21 C26 C25 C24 1.1(8) . . . . ?
C16 C15 C20 C19 -0.6(5) . . . . ?
C22 C21 C26 C25 0.0(6) . . . . ?
C22 C23 C24 C25 1.3(7) . . . . ?
C20 C15 C16 C17 0.0(5) . . . . ?
C19 C18 C17 C16 0.1(5) . . . . ?
C17 C18 C19 C20 -0.7(5) . . . . ?
C23 C24 C25 C26 -1.7(8) . . . . ?
C26 C21 C22 C23 -0.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.353
_oxdiff_exptl_absorpt_empirical_full_min 0.833
####################################################################### 
# 
# 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_comp_7
_database_code_depnum_ccdc_archive 'CCDC 2362534'
loop_
_audit_author_name
_audit_author_address
'Manali A. Mohite'
;IIT Bombay
India
;
_audit_update_record             
;
2024-06-13 deposited with the CCDC.	2024-08-20 downloaded from the CCDC.
;
_audit_creation_date             2024-03-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H19 Cl N5 Ni P'
_chemical_formula_sum            'C25 H19 Cl N5 Ni P'
_chemical_formula_weight         514.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   21.2519(14)
_cell_length_b                   10.0002(5)
_cell_length_c                   24.7491(15)
_cell_angle_alpha                90
_cell_angle_beta                 114.089(7)
_cell_angle_gamma                90
_cell_volume                     4801.7(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2118
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      25.1020
_cell_measurement_theta_min      2.1280
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.919
_exptl_absorpt_coefficient_mu    1.009
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.056
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1000
_diffrn_reflns_av_unetI/netI     0.1067
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13298
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.099
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -25.75 154.25   1.00    1.00 -25.75   0.00  73.76    --   180
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0252402000
_diffrn_orient_matrix_UB_12      -0.0506815000
_diffrn_orient_matrix_UB_13      0.0119341000
_diffrn_orient_matrix_UB_21      -0.0177845000
_diffrn_orient_matrix_UB_22      -0.0246696000
_diffrn_orient_matrix_UB_23      0.0167634000
_diffrn_orient_matrix_UB_31      -0.0195702000
_diffrn_orient_matrix_UB_32      -0.0430005000
_diffrn_orient_matrix_UB_33      -0.0237088000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2813
_reflns_number_total             4213
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.891
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4213
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0546
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0642P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1599
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C13(H13), C7(H7), C4(H4), C3(H3), C9(H9), C19(H19), C15(H15),
 C25(H25), C21(H21), C10(H10), C12(H12), C11(H11), C22(H22), C23(H23), C18(H18),
  C16(H16), C24(H24), C17(H17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.53388(3) 0.81238(6) 0.42561(3) 0.0203(2) Uani 1 1 d . . . . .
Cl1 Cl 0.55705(7) 0.60352(12) 0.42229(6) 0.0309(3) Uani 1 1 d . . . . .
P1 P 0.43551(7) 0.81251(12) 0.35146(5) 0.0204(3) Uani 1 1 d . . . . .
N1 N 0.51292(19) 0.9936(4) 0.42812(15) 0.0178(9) Uani 1 1 d . . . . .
N5 N 0.7040(2) 0.8876(4) 0.57581(16) 0.0225(9) Uani 1 1 d . . . . .
N3 N 0.6174(2) 0.8611(4) 0.49419(17) 0.0228(9) Uani 1 1 d . . . . .
N4 N 0.6699(2) 0.7963(4) 0.53337(17) 0.0247(10) Uani 1 1 d . . . . .
N2 N 0.4074(2) 0.9688(4) 0.34613(16) 0.0242(10) Uani 1 1 d . . . . .
C6 C 0.6168(3) 0.9918(5) 0.5104(2) 0.0219(11) Uani 1 1 d . . . . .
C20 C 0.4348(2) 0.7712(5) 0.2797(2) 0.0211(11) Uani 1 1 d . . . . .
C5 C 0.5588(2) 1.0720(5) 0.47187(19) 0.0208(11) Uani 1 1 d . . . . .
C14 C 0.3689(3) 0.7063(5) 0.3562(2) 0.0210(11) Uani 1 1 d . . . . .
C1 C 0.4519(2) 1.0469(5) 0.38823(19) 0.0201(11) Uani 1 1 d . . . . .
C2 C 0.4390(3) 1.1850(5) 0.3935(2) 0.0247(12) Uani 1 1 d . . . . .
H2 H 0.3973 1.2247 0.3668 0.030 Uiso 1 1 calc R U . . .
C13 C 0.8146(3) 0.7766(5) 0.6239(2) 0.0291(13) Uani 1 1 d . . . . .
H13 H 0.8139 0.7547 0.5864 0.035 Uiso 1 1 calc R U . . .
C7 C 0.6729(3) 1.0090(5) 0.5632(2) 0.0256(12) Uani 1 1 d . . . . .
H7 H 0.6868 1.0887 0.5860 0.031 Uiso 1 1 calc R U . . .
C8 C 0.7612(3) 0.8473(5) 0.6282(2) 0.0255(12) Uani 1 1 d . . . . .
C4 C 0.5487(3) 1.2038(5) 0.4782(2) 0.0276(12) Uani 1 1 d . . . . .
H4 H 0.5818 1.2559 0.5087 0.033 Uiso 1 1 calc R U . . .
C3 C 0.4867(3) 1.2601(5) 0.4372(2) 0.0306(13) Uani 1 1 d . . . . .
H3 H 0.4779 1.3524 0.4401 0.037 Uiso 1 1 calc R U . . .
C9 C 0.7605(3) 0.8809(5) 0.6826(2) 0.0287(12) Uani 1 1 d . . . . .
H9 H 0.7232 0.9295 0.6847 0.034 Uiso 1 1 calc R U . . .
C19 C 0.3006(3) 0.7428(5) 0.3247(2) 0.0299(13) Uani 1 1 d . . . . .
H19 H 0.2900 0.8210 0.3008 0.036 Uiso 1 1 calc R U . . .
C15 C 0.3837(3) 0.5911(5) 0.3905(2) 0.0316(13) Uani 1 1 d . . . . .
H15 H 0.4303 0.5657 0.4129 0.038 Uiso 1 1 calc R U . . .
C25 C 0.4400(3) 0.8731(5) 0.2436(2) 0.0270(12) Uani 1 1 d . . . . .
H25 H 0.4460 0.9630 0.2573 0.032 Uiso 1 1 calc R U . . .
C21 C 0.4270(3) 0.6399(5) 0.2596(2) 0.0296(13) Uani 1 1 d . . . . .
H21 H 0.4246 0.5693 0.2844 0.035 Uiso 1 1 calc R U . . .
C10 C 0.8161(3) 0.8413(6) 0.7336(2) 0.0352(14) Uani 1 1 d . . . . .
H10 H 0.8172 0.8631 0.7713 0.042 Uiso 1 1 calc R U . . .
C12 C 0.8694(3) 0.7382(5) 0.6755(2) 0.0321(13) Uani 1 1 d . . . . .
H12 H 0.9068 0.6897 0.6736 0.039 Uiso 1 1 calc R U . . .
C11 C 0.8695(3) 0.7705(6) 0.7296(2) 0.0372(14) Uani 1 1 d . . . . .
H11 H 0.9071 0.7433 0.7648 0.045 Uiso 1 1 calc R U . . .
C22 C 0.4227(3) 0.6121(5) 0.2034(2) 0.0338(13) Uani 1 1 d . . . . .
H22 H 0.4165 0.5225 0.1893 0.041 Uiso 1 1 calc R U . . .
C23 C 0.4275(3) 0.7138(6) 0.1677(2) 0.0348(14) Uani 1 1 d . . . . .
H23 H 0.4246 0.6943 0.1292 0.042 Uiso 1 1 calc R U . . .
C18 C 0.2478(3) 0.6664(6) 0.3276(3) 0.0415(15) Uani 1 1 d . . . . .
H18 H 0.2013 0.6944 0.3073 0.050 Uiso 1 1 calc R U . . .
C16 C 0.3304(3) 0.5130(6) 0.3919(2) 0.0398(14) Uani 1 1 d . . . . .
H16 H 0.3407 0.4335 0.4149 0.048 Uiso 1 1 calc R U . . .
C24 C 0.4364(3) 0.8438(6) 0.1879(2) 0.0370(14) Uani 1 1 d . . . . .
H24 H 0.4402 0.9136 0.1633 0.044 Uiso 1 1 calc R U . . .
C17 C 0.2628(3) 0.5496(6) 0.3602(3) 0.0440(16) Uani 1 1 d . . . . .
H17 H 0.2266 0.4948 0.3607 0.053 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 Cl1 2.1551(14) . ?
Ni1 P1 2.1462(14) . ?
Ni1 N1 1.873(4) . ?
Ni1 N3 1.952(4) . ?
P1 N2 1.659(4) . ?
P1 C20 1.818(5) . ?
P1 C14 1.812(5) . ?
N1 C5 1.369(6) . ?
N1 C1 1.376(6) . ?
N5 N4 1.357(5) . ?
N5 C7 1.357(6) . ?
N5 C8 1.426(6) . ?
N3 N4 1.312(5) . ?
N3 C6 1.368(6) . ?
N2 C1 1.337(6) . ?
C6 C5 1.454(6) . ?
C6 C7 1.373(6) . ?
C20 C25 1.388(7) . ?
C20 C21 1.390(7) . ?
C5 C4 1.355(6) . ?
C14 C19 1.387(7) . ?
C14 C15 1.388(7) . ?
C1 C2 1.425(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.366(7) . ?
C13 H13 0.9500 . ?
C13 C8 1.377(7) . ?
C13 C12 1.385(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(7) . ?
C4 H4 0.9500 . ?
C4 C3 1.411(7) . ?
C3 H3 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.388(7) . ?
C19 H19 0.9500 . ?
C19 C18 1.384(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(7) . ?
C25 H25 0.9500 . ?
C25 C24 1.382(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.374(8) . ?
C12 H12 0.9500 . ?
C12 C11 1.375(8) . ?
C11 H11 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.376(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(7) . ?
C18 H18 0.9500 . ?
C18 C17 1.380(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.376(8) . ?
C24 H24 0.9500 . ?
C17 H17 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ni1 Cl1 97.24(5) . . ?
N1 Ni1 Cl1 179.50(14) . . ?
N1 Ni1 P1 82.30(12) . . ?
N1 Ni1 N3 82.73(16) . . ?
N3 Ni1 Cl1 97.73(12) . . ?
N3 Ni1 P1 165.03(12) . . ?
N2 P1 Ni1 105.21(15) . . ?
N2 P1 C20 106.1(2) . . ?
N2 P1 C14 107.0(2) . . ?
C20 P1 Ni1 116.90(17) . . ?
C14 P1 Ni1 117.26(16) . . ?
C14 P1 C20 103.6(2) . . ?
C5 N1 Ni1 118.5(3) . . ?
C5 N1 C1 120.3(4) . . ?
C1 N1 Ni1 121.2(3) . . ?
N4 N5 C7 111.6(4) . . ?
N4 N5 C8 120.1(4) . . ?
C7 N5 C8 128.0(4) . . ?
N4 N3 Ni1 135.7(3) . . ?
N4 N3 C6 111.2(4) . . ?
C6 N3 Ni1 112.3(3) . . ?
N3 N4 N5 105.3(4) . . ?
C1 N2 P1 111.8(3) . . ?
N3 C6 C5 116.2(4) . . ?
N3 C6 C7 106.9(4) . . ?
C7 C6 C5 136.8(4) . . ?
C25 C20 P1 119.4(4) . . ?
C25 C20 C21 119.6(5) . . ?
C21 C20 P1 121.1(4) . . ?
N1 C5 C6 110.0(4) . . ?
C4 C5 N1 123.5(4) . . ?
C4 C5 C6 126.4(4) . . ?
C19 C14 P1 118.3(4) . . ?
C19 C14 C15 119.1(5) . . ?
C15 C14 P1 122.5(4) . . ?
N1 C1 C2 118.0(4) . . ?
N2 C1 N1 119.6(4) . . ?
N2 C1 C2 122.4(4) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(5) . . ?
C3 C2 H2 120.1 . . ?
C8 C13 H13 120.7 . . ?
C8 C13 C12 118.7(5) . . ?
C12 C13 H13 120.7 . . ?
N5 C7 C6 104.9(4) . . ?
N5 C7 H7 127.5 . . ?
C6 C7 H7 127.5 . . ?
C13 C8 N5 119.9(5) . . ?
C13 C8 C9 122.1(5) . . ?
C9 C8 N5 118.0(5) . . ?
C5 C4 H4 121.6 . . ?
C5 C4 C3 116.8(5) . . ?
C3 C4 H4 121.6 . . ?
C2 C3 C4 121.5(5) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C8 C9 H9 121.0 . . ?
C10 C9 C8 118.0(5) . . ?
C10 C9 H9 121.0 . . ?
C14 C19 H19 119.7 . . ?
C18 C19 C14 120.6(5) . . ?
C18 C19 H19 119.7 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.9(5) . . ?
C16 C15 H15 120.1 . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 120.0(5) . . ?
C24 C25 H25 120.0 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(5) . . ?
C22 C21 H21 120.1 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(5) . . ?
C11 C10 H10 119.9 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0(5) . . ?
C11 C12 H12 120.0 . . ?
C10 C11 C12 121.1(5) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(5) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.1(5) . . ?
C24 C23 H23 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0(5) . . ?
C17 C18 H18 120.0 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(5) . . ?
C17 C16 H16 119.7 . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.3(5) . . ?
C23 C24 H24 119.9 . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.8(5) . . ?
C16 C17 H17 120.1 . . ?

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
Ni1 P1 N2 C1 -0.6(4) . . . . ?
Ni1 P1 C20 C25 -91.7(4) . . . . ?
Ni1 P1 C20 C21 90.2(4) . . . . ?
Ni1 P1 C14 C19 152.6(3) . . . . ?
Ni1 P1 C14 C15 -27.0(5) . . . . ?
Ni1 N1 C5 C6 -1.6(5) . . . . ?
Ni1 N1 C5 C4 -179.5(4) . . . . ?
Ni1 N1 C1 N2 -1.4(6) . . . . ?
Ni1 N1 C1 C2 178.9(3) . . . . ?
Ni1 N3 N4 N5 -169.2(4) . . . . ?
Ni1 N3 C6 C5 -5.1(5) . . . . ?
Ni1 N3 C6 C7 171.9(3) . . . . ?
P1 Ni1 N1 C5 178.7(4) . . . . ?
P1 Ni1 N1 C1 0.8(3) . . . . ?
P1 N2 C1 N1 1.2(6) . . . . ?
P1 N2 C1 C2 -179.1(4) . . . . ?
P1 C20 C25 C24 -177.2(4) . . . . ?
P1 C20 C21 C22 176.4(4) . . . . ?
P1 C14 C19 C18 -178.8(4) . . . . ?
P1 C14 C15 C16 -179.3(4) . . . . ?
N1 C5 C4 C3 0.9(8) . . . . ?
N1 C1 C2 C3 0.2(7) . . . . ?
N5 C8 C9 C10 179.8(5) . . . . ?
N3 Ni1 N1 C5 -0.8(4) . . . . ?
N3 Ni1 N1 C1 -178.8(4) . . . . ?
N3 C6 C5 N1 4.4(6) . . . . ?
N3 C6 C5 C4 -177.8(5) . . . . ?
N3 C6 C7 N5 0.0(5) . . . . ?
N4 N5 C7 C6 0.0(6) . . . . ?
N4 N5 C8 C13 52.4(7) . . . . ?
N4 N5 C8 C9 -127.2(5) . . . . ?
N4 N3 C6 C5 -176.8(4) . . . . ?
N4 N3 C6 C7 0.1(6) . . . . ?
N2 P1 C20 C25 25.2(4) . . . . ?
N2 P1 C20 C21 -152.8(4) . . . . ?
N2 P1 C14 C19 34.8(5) . . . . ?
N2 P1 C14 C15 -144.7(4) . . . . ?
N2 C1 C2 C3 -179.5(5) . . . . ?
C6 N3 N4 N5 -0.1(5) . . . . ?
C6 C5 C4 C3 -176.7(5) . . . . ?
C20 P1 N2 C1 -125.1(4) . . . . ?
C20 P1 C14 C19 -77.0(4) . . . . ?
C20 P1 C14 C15 103.5(4) . . . . ?
C20 C25 C24 C23 0.3(8) . . . . ?
C20 C21 C22 C23 1.3(8) . . . . ?
C5 N1 C1 N2 -179.4(4) . . . . ?
C5 N1 C1 C2 0.9(7) . . . . ?
C5 C6 C7 N5 175.9(6) . . . . ?
C5 C4 C3 C2 0.3(8) . . . . ?
C14 P1 N2 C1 124.8(4) . . . . ?
C14 P1 C20 C25 137.7(4) . . . . ?
C14 P1 C20 C21 -40.4(5) . . . . ?
C14 C19 C18 C17 -2.8(9) . . . . ?
C14 C15 C16 C17 -0.8(9) . . . . ?
C1 N1 C5 C6 176.4(4) . . . . ?
C1 N1 C5 C4 -1.5(7) . . . . ?
C1 C2 C3 C4 -0.8(8) . . . . ?
C13 C8 C9 C10 0.2(8) . . . . ?
C13 C12 C11 C10 -0.3(9) . . . . ?
C7 N5 N4 N3 0.1(5) . . . . ?
C7 N5 C8 C13 -134.0(5) . . . . ?
C7 N5 C8 C9 46.4(7) . . . . ?
C7 C6 C5 N1 -171.3(6) . . . . ?
C7 C6 C5 C4 6.5(10) . . . . ?
C8 N5 N4 N3 174.7(4) . . . . ?
C8 N5 C7 C6 -174.1(5) . . . . ?
C8 C13 C12 C11 0.2(8) . . . . ?
C8 C9 C10 C11 -0.3(8) . . . . ?
C9 C10 C11 C12 0.4(9) . . . . ?
C19 C14 C15 C16 1.1(8) . . . . ?
C19 C18 C17 C16 3.1(9) . . . . ?
C15 C14 C19 C18 0.7(8) . . . . ?
C15 C16 C17 C18 -1.3(9) . . . . ?
C25 C20 C21 C22 -1.7(8) . . . . ?
C21 C20 C25 C24 1.0(8) . . . . ?
C21 C22 C23 C24 -0.1(9) . . . . ?
C12 C13 C8 N5 -179.7(5) . . . . ?
C12 C13 C8 C9 -0.1(8) . . . . ?
C22 C23 C24 C25 -0.7(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.678 0.500 125.6 36.9 ?
2 0.250 0.822 0.000 125.6 37.0 ?
3 0.750 0.178 0.000 125.6 36.9 ?
4 0.750 0.322 0.500 125.6 37.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.350
_oxdiff_exptl_absorpt_empirical_full_min 0.765
####################################################################### 
# 
# 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_comp_6
_database_code_depnum_ccdc_archive 'CCDC 2362533'
loop_
_audit_author_name
_audit_author_address
'Manali A. Mohite'
;IIT Bombay
India
;
_audit_update_record             
;
2024-06-13 deposited with the CCDC.	2024-08-20 downloaded from the CCDC.
;
_audit_creation_date             2024-03-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H28 Cl N5 Ni P, C F3 O3 S'
_chemical_formula_sum            'C22 H28 Cl F3 N5 Ni O3 P S'
_chemical_formula_weight         624.68
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   17.3501(8)
_cell_length_b                   10.6515(5)
_cell_length_c                   14.9182(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2757.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9414
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.914
_exptl_absorpt_coefficient_mu    0.988
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4744
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1039 before and 0.0883 after correction.
The Ratio of minimum to maximum transmission is 0.6362.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.093
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.052
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15439
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.627
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.868
_reflns_Friedel_fraction_full    0.925
_reflns_Friedel_fraction_max     0.925
_reflns_number_gt                3946
_reflns_number_total             4632
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 
;
 Flack x determined using 1580 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.027(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         4632
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0263P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0876
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2A), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13)
1.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C15(H15A,H15B,H15C), C20(H20A,H20B,
 H20C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.48168(4) 0.37171(6) 0.50745(5) 0.01770(18) Uani 1 1 d . . . . .
S1 S 0.11481(9) 0.38003(15) 0.69246(10) 0.0252(4) Uani 1 1 d . . . . .
Cl1 Cl 0.57491(8) 0.50481(13) 0.51009(12) 0.0301(3) Uani 1 1 d . . . . .
P1 P 0.40373(8) 0.48799(13) 0.58426(10) 0.0184(3) Uani 1 1 d . . . . .
F3 F 0.0736(3) 0.6153(4) 0.6888(3) 0.0586(13) Uani 1 1 d . . . . .
F2 F 0.0918(3) 0.5347(4) 0.5589(3) 0.0613(13) Uani 1 1 d . . . . .
F1 F -0.0097(3) 0.4881(5) 0.6336(4) 0.0650(14) Uani 1 1 d . . . . .
O3 O 0.1938(2) 0.4219(5) 0.6956(3) 0.0437(13) Uani 1 1 d . . . . .
O2 O 0.0798(3) 0.3695(4) 0.7793(3) 0.0300(10) Uani 1 1 d . . . . .
O1 O 0.1007(3) 0.2795(5) 0.6317(3) 0.0424(13) Uani 1 1 d . . . . .
N1 N 0.3977(2) 0.2612(4) 0.4966(3) 0.0173(10) Uani 1 1 d . . . . .
N4 N 0.6036(3) 0.2228(5) 0.4092(3) 0.0203(12) Uani 1 1 d . . . . .
N3 N 0.5335(2) 0.2420(4) 0.4384(3) 0.0177(11) Uani 1 1 d . . . . .
C4 C 0.3483(3) 0.0707(6) 0.4326(4) 0.0230(14) Uani 1 1 d . . . . .
N2 N 0.3235(3) 0.3967(4) 0.5786(3) 0.0225(11) Uani 1 1 d . . . . .
N5 N 0.6006(3) 0.1111(5) 0.3663(3) 0.0214(11) Uani 1 1 d . . . . .
C22 C 0.0652(4) 0.5113(7) 0.6408(5) 0.0376(17) Uani 1 1 d . . . . .
C6 C 0.4866(3) 0.1453(5) 0.4162(4) 0.0180(13) Uani 1 1 d . . . . .
C5 C 0.4072(3) 0.1540(5) 0.4469(4) 0.0170(12) Uani 1 1 d . . . . .
C3 C 0.2768(3) 0.0970(6) 0.4709(4) 0.0233(14) Uani 1 1 d . . . . .
H3 H 0.2354 0.0398 0.4626 0.028 Uiso 1 1 calc R U . . .
C2 C 0.2650(3) 0.2038(5) 0.5203(4) 0.0214(13) Uani 1 1 d . . . . .
H2A H 0.2161 0.2216 0.5460 0.026 Uiso 1 1 calc R U . . .
C1 C 0.3277(3) 0.2863(5) 0.5318(3) 0.0168(12) Uani 1 1 d . . . . .
C14 C 0.3730(4) 0.6375(5) 0.5312(4) 0.0261(15) Uani 1 1 d . . . . .
C17 C 0.2923(5) 0.6784(8) 0.5617(6) 0.054(2) Uani 1 1 d . . . . .
H17A H 0.2786 0.7576 0.5324 0.081 Uiso 1 1 calc R U . . .
H17B H 0.2920 0.6899 0.6269 0.081 Uiso 1 1 calc R U . . .
H17C H 0.2547 0.6136 0.5453 0.081 Uiso 1 1 calc R U . . .
C16 C 0.4310(5) 0.7422(7) 0.5491(7) 0.070(3) Uani 1 1 d . . . . .
H16A H 0.4832 0.7116 0.5368 0.106 Uiso 1 1 calc R U . . .
H16B H 0.4274 0.7684 0.6120 0.106 Uiso 1 1 calc R U . . .
H16C H 0.4196 0.8139 0.5102 0.106 Uiso 1 1 calc R U . . .
C15 C 0.3691(5) 0.6091(8) 0.4314(5) 0.056(2) Uani 1 1 d . . . . .
H15A H 0.3299 0.5448 0.4204 0.085 Uiso 1 1 calc R U . . .
H15B H 0.4194 0.5785 0.4109 0.085 Uiso 1 1 calc R U . . .
H15C H 0.3557 0.6857 0.3986 0.085 Uiso 1 1 calc R U . . .
C18 C 0.4262(3) 0.4961(5) 0.7066(4) 0.0214(13) Uani 1 1 d . . . . .
C20 C 0.4407(7) 0.3620(8) 0.7354(6) 0.079(4) Uani 1 1 d . . . . .
H20A H 0.4825 0.3263 0.6993 0.118 Uiso 1 1 calc R U . . .
H20B H 0.3937 0.3124 0.7267 0.118 Uiso 1 1 calc R U . . .
H20C H 0.4553 0.3604 0.7988 0.118 Uiso 1 1 calc R U . . .
C19 C 0.4966(5) 0.5755(10) 0.7239(5) 0.065(3) Uani 1 1 d . . . . .
H19A H 0.5110 0.5691 0.7872 0.098 Uiso 1 1 calc R U . . .
H19B H 0.4853 0.6632 0.7092 0.098 Uiso 1 1 calc R U . . .
H19C H 0.5393 0.5457 0.6865 0.098 Uiso 1 1 calc R U . . .
C21 C 0.3591(4) 0.5458(9) 0.7601(4) 0.047(2) Uani 1 1 d . . . . .
H21A H 0.3730 0.5487 0.8238 0.070 Uiso 1 1 calc R U . . .
H21B H 0.3145 0.4905 0.7520 0.070 Uiso 1 1 calc R U . . .
H21C H 0.3461 0.6305 0.7394 0.070 Uiso 1 1 calc R U . . .
C7 C 0.5295(3) 0.0601(6) 0.3689(4) 0.0225(13) Uani 1 1 d . . . . .
H7 H 0.5129 -0.0172 0.3437 0.027 Uiso 1 1 calc R U . . .
C8 C 0.6680(3) 0.0643(6) 0.3209(4) 0.0227(14) Uani 1 1 d . . . . .
C9 C 0.6689(4) -0.0611(7) 0.2949(5) 0.0370(17) Uani 1 1 d . . . . .
H9 H 0.6281 -0.1162 0.3106 0.044 Uiso 1 1 calc R U . . .
C10 C 0.7319(4) -0.1035(8) 0.2449(5) 0.047(2) Uani 1 1 d . . . . .
H10 H 0.7335 -0.1886 0.2260 0.056 Uiso 1 1 calc R U . . .
C11 C 0.7910(4) -0.0258(7) 0.2225(4) 0.0383(18) Uani 1 1 d . . . . .
H11 H 0.8328 -0.0565 0.1875 0.046 Uiso 1 1 calc R U . . .
C12 C 0.7905(4) 0.0985(7) 0.2508(4) 0.0365(18) Uani 1 1 d . . . . .
H12 H 0.8321 0.1526 0.2360 0.044 Uiso 1 1 calc R U . . .
C13 C 0.7282(4) 0.1437(6) 0.3011(4) 0.0280(15) Uani 1 1 d . . . . .
H13 H 0.7276 0.2282 0.3213 0.034 Uiso 1 1 calc R U . . .
H4 H 0.358(3) -0.007(5) 0.394(4) 0.022(15) Uiso 1 1 d . . . . .
H2 H 0.280(3) 0.412(5) 0.605(3) 0.007(14) Uiso 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 Cl1 2.1512(14) . ?
Ni1 P1 2.1625(16) . ?
Ni1 N1 1.880(4) . ?
Ni1 N3 1.944(5) . ?
S1 O3 1.442(5) . ?
S1 O2 1.435(4) . ?
S1 O1 1.424(5) . ?
S1 C22 1.814(7) . ?
P1 N2 1.700(5) . ?
P1 C14 1.856(6) . ?
P1 C18 1.868(6) . ?
F3 C22 1.327(8) . ?
F2 C22 1.329(8) . ?
F1 C22 1.328(8) . ?
N1 C5 1.371(7) . ?
N1 C1 1.350(7) . ?
N4 N3 1.307(6) . ?
N4 N5 1.352(7) . ?
N3 C6 1.353(7) . ?
C4 C5 1.371(8) . ?
C4 C3 1.394(8) . ?
C4 H4 1.03(6) . ?
N2 C1 1.370(7) . ?
N2 H2 0.86(6) . ?
N5 C7 1.349(7) . ?
N5 C8 1.440(8) . ?
C6 C5 1.454(8) . ?
C6 C7 1.369(8) . ?
C3 H3 0.9500 . ?
C3 C2 1.371(8) . ?
C2 H2A 0.9500 . ?
C2 C1 1.409(7) . ?
C14 C17 1.535(9) . ?
C14 C16 1.526(9) . ?
C14 C15 1.521(10) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C18 C20 1.513(9) . ?
C18 C19 1.508(9) . ?
C18 C21 1.508(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C7 H7 0.9500 . ?
C8 C9 1.391(9) . ?
C8 C13 1.376(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.398(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.359(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.400(9) . ?
C13 H13 0.9500 . ?

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
Cl1 Ni1 P1 94.77(6) . . ?
N1 Ni1 Cl1 175.48(16) . . ?
N1 Ni1 P1 85.39(14) . . ?
N1 Ni1 N3 82.39(18) . . ?
N3 Ni1 Cl1 97.49(14) . . ?
N3 Ni1 P1 167.74(14) . . ?
O3 S1 C22 103.1(3) . . ?
O2 S1 O3 113.4(3) . . ?
O2 S1 C22 104.1(3) . . ?
O1 S1 O3 114.7(3) . . ?
O1 S1 O2 116.3(3) . . ?
O1 S1 C22 103.1(3) . . ?
N2 P1 Ni1 99.10(18) . . ?
N2 P1 C14 103.6(3) . . ?
N2 P1 C18 104.2(3) . . ?
C14 P1 Ni1 116.4(2) . . ?
C14 P1 C18 115.9(3) . . ?
C18 P1 Ni1 114.44(19) . . ?
C5 N1 Ni1 118.3(4) . . ?
C1 N1 Ni1 122.6(4) . . ?
C1 N1 C5 119.0(4) . . ?
N3 N4 N5 105.1(5) . . ?
N4 N3 Ni1 135.9(4) . . ?
N4 N3 C6 111.0(5) . . ?
C6 N3 Ni1 113.1(3) . . ?
C5 C4 C3 118.0(6) . . ?
C5 C4 H4 119(3) . . ?
C3 C4 H4 122(3) . . ?
P1 N2 H2 126(4) . . ?
C1 N2 P1 118.2(4) . . ?
C1 N2 H2 116(4) . . ?
N4 N5 C8 119.8(5) . . ?
C7 N5 N4 112.1(5) . . ?
C7 N5 C8 128.1(5) . . ?
F3 C22 S1 111.2(5) . . ?
F3 C22 F2 107.6(6) . . ?
F3 C22 F1 107.9(6) . . ?
F2 C22 S1 111.8(5) . . ?
F1 C22 S1 110.8(5) . . ?
F1 C22 F2 107.5(6) . . ?
N3 C6 C5 116.3(5) . . ?
N3 C6 C7 107.7(5) . . ?
C7 C6 C5 136.0(6) . . ?
N1 C5 C4 122.2(5) . . ?
N1 C5 C6 109.7(5) . . ?
C4 C5 C6 128.1(5) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 C4 121.3(6) . . ?
C2 C3 H3 119.3 . . ?
C3 C2 H2A 121.0 . . ?
C3 C2 C1 117.9(5) . . ?
C1 C2 H2A 121.0 . . ?
N1 C1 N2 114.6(5) . . ?
N1 C1 C2 121.6(5) . . ?
N2 C1 C2 123.8(5) . . ?
C17 C14 P1 112.3(4) . . ?
C16 C14 P1 111.3(4) . . ?
C16 C14 C17 110.0(6) . . ?
C15 C14 P1 105.0(5) . . ?
C15 C14 C17 107.8(6) . . ?
C15 C14 C16 110.2(6) . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C20 C18 P1 105.6(4) . . ?
C19 C18 P1 111.2(5) . . ?
C19 C18 C20 110.3(7) . . ?
C19 C18 C21 109.8(6) . . ?
C21 C18 P1 111.9(4) . . ?
C21 C18 C20 108.0(7) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N5 C7 C6 104.2(5) . . ?
N5 C7 H7 127.9 . . ?
C6 C7 H7 127.9 . . ?
C9 C8 N5 118.2(6) . . ?
C13 C8 N5 120.3(6) . . ?
C13 C8 C9 121.4(6) . . ?
C8 C9 H9 121.0 . . ?
C8 C9 C10 117.9(7) . . ?
C10 C9 H9 121.0 . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.6(7) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(6) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.7(7) . . ?
C13 C12 H12 120.1 . . ?
C8 C13 C12 119.3(6) . . ?
C8 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?

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
Ni1 P1 N2 C1 -0.5(5) . . . . ?
Ni1 P1 C14 C17 150.5(4) . . . . ?
Ni1 P1 C14 C16 -85.7(6) . . . . ?
Ni1 P1 C14 C15 33.6(6) . . . . ?
Ni1 P1 C18 C20 -46.4(6) . . . . ?
Ni1 P1 C18 C19 73.2(6) . . . . ?
Ni1 P1 C18 C21 -163.6(4) . . . . ?
Ni1 N1 C5 C4 -177.5(4) . . . . ?
Ni1 N1 C5 C6 3.7(6) . . . . ?
Ni1 N1 C1 N2 -2.0(7) . . . . ?
Ni1 N1 C1 C2 177.9(4) . . . . ?
Ni1 N3 C6 C5 0.0(6) . . . . ?
Ni1 N3 C6 C7 -179.4(4) . . . . ?
P1 Ni1 N1 C5 178.0(4) . . . . ?
P1 Ni1 N1 C1 1.4(4) . . . . ?
P1 N2 C1 N1 1.5(7) . . . . ?
P1 N2 C1 C2 -178.5(4) . . . . ?
O3 S1 C22 F3 -59.4(6) . . . . ?
O3 S1 C22 F2 60.8(6) . . . . ?
O3 S1 C22 F1 -179.4(5) . . . . ?
O2 S1 C22 F3 59.2(6) . . . . ?
O2 S1 C22 F2 179.4(5) . . . . ?
O2 S1 C22 F1 -60.8(5) . . . . ?
O1 S1 C22 F3 -179.0(5) . . . . ?
O1 S1 C22 F2 -58.8(6) . . . . ?
O1 S1 C22 F1 61.0(5) . . . . ?
N4 N3 C6 C5 178.5(5) . . . . ?
N4 N3 C6 C7 -0.8(6) . . . . ?
N4 N5 C7 C6 -0.1(6) . . . . ?
N4 N5 C8 C9 165.9(5) . . . . ?
N4 N5 C8 C13 -16.5(8) . . . . ?
N3 Ni1 N1 C5 -3.1(4) . . . . ?
N3 Ni1 N1 C1 -179.6(5) . . . . ?
N3 N4 N5 C7 -0.3(6) . . . . ?
N3 N4 N5 C8 176.3(5) . . . . ?
N3 C6 C5 N1 -2.3(7) . . . . ?
N3 C6 C5 C4 179.0(5) . . . . ?
N3 C6 C7 N5 0.5(6) . . . . ?
C4 C3 C2 C1 -0.4(9) . . . . ?
N2 P1 C14 C17 42.9(5) . . . . ?
N2 P1 C14 C16 166.8(5) . . . . ?
N2 P1 C14 C15 -74.0(5) . . . . ?
N2 P1 C18 C20 60.8(6) . . . . ?
N2 P1 C18 C19 -179.6(6) . . . . ?
N2 P1 C18 C21 -56.5(5) . . . . ?
N5 N4 N3 Ni1 178.8(4) . . . . ?
N5 N4 N3 C6 0.7(6) . . . . ?
N5 C8 C9 C10 175.2(6) . . . . ?
N5 C8 C13 C12 -175.1(6) . . . . ?
C5 N1 C1 N2 -178.6(5) . . . . ?
C5 N1 C1 C2 1.4(8) . . . . ?
C5 C4 C3 C2 0.9(9) . . . . ?
C5 C6 C7 N5 -178.6(6) . . . . ?
C3 C4 C5 N1 -0.3(9) . . . . ?
C3 C4 C5 C6 178.2(6) . . . . ?
C3 C2 C1 N1 -0.8(8) . . . . ?
C3 C2 C1 N2 179.1(5) . . . . ?
C1 N1 C5 C4 -0.8(8) . . . . ?
C1 N1 C5 C6 -179.6(5) . . . . ?
C14 P1 N2 C1 119.7(4) . . . . ?
C14 P1 C18 C20 173.8(6) . . . . ?
C14 P1 C18 C19 -66.6(6) . . . . ?
C14 P1 C18 C21 56.6(6) . . . . ?
C18 P1 N2 C1 -118.7(4) . . . . ?
C18 P1 C14 C17 -70.5(6) . . . . ?
C18 P1 C14 C16 53.3(6) . . . . ?
C18 P1 C14 C15 172.6(5) . . . . ?
C7 N5 C8 C9 -18.0(9) . . . . ?
C7 N5 C8 C13 159.6(6) . . . . ?
C7 C6 C5 N1 176.8(6) . . . . ?
C7 C6 C5 C4 -1.9(11) . . . . ?
C8 N5 C7 C6 -176.5(6) . . . . ?
C8 C9 C10 C11 0.5(11) . . . . ?
C9 C8 C13 C12 2.5(9) . . . . ?
C9 C10 C11 C12 1.1(12) . . . . ?
C10 C11 C12 C13 -1.0(11) . . . . ?
C11 C12 C13 C8 -0.8(10) . . . . ?
C13 C8 C9 C10 -2.3(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_comp_8
_database_code_depnum_ccdc_archive 'CCDC 2362535'
loop_
_audit_author_name
_audit_author_address
'Manali A. Mohite'
;IIT Bombay
India
;
_audit_update_record             
;
2024-06-13 deposited with the CCDC.	2024-08-20 downloaded from the CCDC.
;
_audit_creation_date             2024-04-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C21 H27 Cl N5 Ni P), C6 H6, H2 O'
_chemical_formula_sum            'C48 H62 Cl2 N10 Ni2 O P2'
_chemical_formula_weight         1045.33
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

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

_cell_length_a                   7.8912(7)
_cell_length_b                   8.8336(10)
_cell_length_c                   18.4362(19)
_cell_angle_alpha                85.707(4)
_cell_angle_beta                 85.978(4)
_cell_angle_gamma                74.077(4)
_cell_volume                     1230.7(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9797
_cell_measurement_temperature    113.00
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.766
_exptl_absorpt_coefficient_mu    0.986
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1460 before and 0.0649 after correction.
The Ratio of minimum to maximum transmission is 0.8558.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.125
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            61201
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.534
_diffrn_reflns_theta_min         2.219
_diffrn_ambient_temperature      113.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5592
_reflns_number_total             6249
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         6249
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0264
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0220P)²+0.7931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0647
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C23-C24 \\sim C23A-C24A
 with sigma of 0.02
 C23-C22 \\sim C23A-C22A
 with sigma of 0.02
 C24-C22 \\sim C24A-C22A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C22) = Uanis(C23) = Uanis(C24)
Uanis(C22A) = Uanis(C23A) = Uanis(C24A)
4. Others
 Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=1-FVAR(1)
 Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=Sof(C22)=Sof(H22)=FVAR(1)
 Fixed Sof: O2(0.5) H2A(0.5) H2B(0.5)
5.a Free rotating group:
 O2(H2A,H2B)
5.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C13(H13), C4(H4), C11(H11), C3(H3), C2(H2), C12(H12),
 C10(H10), C23(H23), C24(H24), C22(H22), C22A(H22A), C23A(H23A), C24A(H24A)
5.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C16(H16A,H16B,
 H16C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.79146(2) 0.28733(2) 0.27399(2) 0.01388(5) Uani 1 1 d . . . . .
Cl1 Cl 1.00974(5) 0.08669(4) 0.30218(2) 0.02291(8) Uani 1 1 d . . . . .
P1 P 0.77133(5) 0.24184(4) 0.16111(2) 0.01603(8) Uani 1 1 d . . . . .
N5 N 0.75903(15) 0.45558(13) 0.47445(6) 0.0152(2) Uani 1 1 d . . . . .
N3 N 0.75543(15) 0.37391(13) 0.36969(6) 0.0155(2) Uani 1 1 d . . . . .
N4 N 0.83244(15) 0.33482(13) 0.43172(6) 0.0167(2) Uani 1 1 d . . . . .
N1 N 0.60913(15) 0.46831(13) 0.25139(6) 0.0159(2) Uani 1 1 d . . . . .
N2 N 0.61101(17) 0.39572(15) 0.13158(7) 0.0226(3) Uani 1 1 d . . . . .
C7 C 0.63561(17) 0.57133(16) 0.43944(7) 0.0166(3) Uani 1 1 d . . . . .
H7 H 0.566191 0.667852 0.457794 0.020 Uiso 1 1 calc R U . . .
C6 C 0.63398(17) 0.51742(15) 0.37182(7) 0.0150(3) Uani 1 1 d . . . . .
C5 C 0.54407(17) 0.57290(16) 0.30469(7) 0.0153(3) Uani 1 1 d . . . . .
C8 C 0.82086(18) 0.45026(16) 0.54620(7) 0.0161(3) Uani 1 1 d . . . . .
C1 C 0.54340(18) 0.49643(17) 0.18300(8) 0.0190(3) Uani 1 1 d . . . . .
C9 C 0.75673(19) 0.57917(17) 0.58862(8) 0.0203(3) Uani 1 1 d . . . . .
H9 H 0.670292 0.669592 0.570971 0.024 Uiso 1 1 calc R U . . .
C13 C 0.94685(19) 0.31697(17) 0.57114(8) 0.0199(3) Uani 1 1 d . . . . .
H13 H 0.989541 0.229368 0.541637 0.024 Uiso 1 1 calc R U . . .
C4 C 0.41069(18) 0.70773(16) 0.29365(8) 0.0192(3) Uani 1 1 d . . . . .
H4 H 0.368939 0.779233 0.331068 0.023 Uiso 1 1 calc R U . . .
C11 C 0.9467(2) 0.44202(18) 0.68293(8) 0.0229(3) Uani 1 1 d . . . . .
H11 H 0.990189 0.439193 0.729923 0.027 Uiso 1 1 calc R U . . .
C3 C 0.33760(19) 0.73652(17) 0.22473(8) 0.0219(3) Uani 1 1 d . . . . .
H3 H 0.242741 0.827676 0.215803 0.026 Uiso 1 1 calc R U . . .
C18 C 0.96804(19) 0.24903(17) 0.10015(8) 0.0207(3) Uani 1 1 d . . . . .
C2 C 0.4010(2) 0.63548(18) 0.17067(8) 0.0229(3) Uani 1 1 d . . . . .
H2 H 0.350566 0.657300 0.124458 0.028 Uiso 1 1 calc R U . . .
C12 C 1.0094(2) 0.31379(18) 0.63993(8) 0.0223(3) Uani 1 1 d . . . . .
H12 H 1.095703 0.223340 0.657678 0.027 Uiso 1 1 calc R U . . .
C10 C 0.8209(2) 0.57393(18) 0.65730(8) 0.0233(3) Uani 1 1 d . . . . .
H10 H 0.778168 0.661446 0.686856 0.028 Uiso 1 1 calc R U . . .
C14 C 0.6854(2) 0.06656(18) 0.15308(8) 0.0227(3) Uani 1 1 d . . . . .
C21 C 1.0298(2) 0.3856(2) 0.12552(10) 0.0333(4) Uani 1 1 d . . . . .
H21A H 0.932711 0.482483 0.123318 0.050 Uiso 1 1 calc R U . . .
H21B H 1.129629 0.400199 0.093741 0.050 Uiso 1 1 calc R U . . .
H21C H 1.066492 0.361402 0.175732 0.050 Uiso 1 1 calc R U . . .
C20 C 1.1174(2) 0.0972(2) 0.10785(10) 0.0349(4) Uani 1 1 d . . . . .
H20A H 1.144017 0.073742 0.159266 0.052 Uiso 1 1 calc R U . . .
H20B H 1.222766 0.110572 0.079590 0.052 Uiso 1 1 calc R U . . .
H20C H 1.081195 0.010070 0.089622 0.052 Uiso 1 1 calc R U . . .
C19 C 0.9219(3) 0.2835(2) 0.02025(9) 0.0370(4) Uani 1 1 d . . . . .
H19A H 0.879980 0.197672 0.003915 0.055 Uiso 1 1 calc R U . . .
H19B H 1.026986 0.292014 -0.009580 0.055 Uiso 1 1 calc R U . . .
H19C H 0.829029 0.382897 0.015261 0.055 Uiso 1 1 calc R U . . .
C16 C 0.6328(3) 0.0552(2) 0.07600(9) 0.0364(4) Uani 1 1 d . . . . .
H16A H 0.556093 0.157045 0.058927 0.055 Uiso 1 1 calc R U . . .
H16B H 0.569435 -0.026018 0.076112 0.055 Uiso 1 1 calc R U . . .
H16C H 0.738902 0.027203 0.043483 0.055 Uiso 1 1 calc R U . . .
C15 C 0.5202(3) 0.0978(3) 0.20495(10) 0.0381(4) Uani 1 1 d . . . . .
H15A H 0.553401 0.106950 0.254339 0.057 Uiso 1 1 calc R U . . .
H15B H 0.466265 0.010214 0.204891 0.057 Uiso 1 1 calc R U . . .
H15C H 0.435585 0.196047 0.188720 0.057 Uiso 1 1 calc R U . . .
C17 C 0.8138(3) -0.0901(2) 0.17786(12) 0.0423(5) Uani 1 1 d . . . . .
H17A H 0.914376 -0.116498 0.142404 0.064 Uiso 1 1 calc R U . . .
H17B H 0.753143 -0.173664 0.181425 0.064 Uiso 1 1 calc R U . . .
H17C H 0.855838 -0.080234 0.225591 0.064 Uiso 1 1 calc R U . . .
C23 C 0.6494(9) 0.0196(6) 0.4600(5) 0.0289(10) Uani 0.476(18) 1 d D . P A 1
H23 H 0.750698 0.033374 0.432227 0.035 Uiso 0.476(18) 1 calc R U P A 1
C24 C 0.5018(12) 0.0136(5) 0.4249(3) 0.0289(10) Uani 0.476(18) 1 d D . P A 1
H24 H 0.503225 0.022499 0.373174 0.035 Uiso 0.476(18) 1 calc R U P A 1
C22 C 0.6500(8) 0.0056(6) 0.5350(5) 0.0289(10) Uani 0.476(18) 1 d D . P A 1
H22 H 0.751300 0.008949 0.559145 0.035 Uiso 0.476(18) 1 calc R U P A 1
C22A C 0.6651(7) 0.0144(5) 0.5142(5) 0.0317(9) Uani 0.524(18) 1 d D . P A 2
H22A H 0.777992 0.024314 0.524138 0.038 Uiso 0.524(18) 1 calc R U P A 2
C23A C 0.6161(10) 0.0268(5) 0.4428(4) 0.0317(9) Uani 0.524(18) 1 d D . P A 2
H23A H 0.695135 0.044898 0.403953 0.038 Uiso 0.524(18) 1 calc R U P A 2
C24A C 0.4500(11) 0.0124(5) 0.4283(3) 0.0317(9) Uani 0.524(18) 1 d D . P A 2
H24A H 0.415504 0.020936 0.379465 0.038 Uiso 0.524(18) 1 calc R U P A 2
O2 O 0.5899(4) 0.6068(3) -0.00339(14) 0.0376(6) Uani 0.5 1 d G . P . .
H2A H 0.581023 0.536692 0.031353 0.056 Uiso 0.5 1 d G U P . .
H2B H 0.527162 0.590729 -0.037488 0.056 Uiso 0.5 1 d G U 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
Ni1 Cl1 2.1659(4) . ?
Ni1 P1 2.1734(4) . ?
Ni1 N3 1.9470(12) . ?
Ni1 N1 1.8767(11) . ?
P1 N2 1.6694(12) . ?
P1 C18 1.8643(15) . ?
P1 C14 1.8717(16) . ?
N5 N4 1.3478(15) . ?
N5 C7 1.3615(17) . ?
N5 C8 1.4349(17) . ?
N3 N4 1.3114(16) . ?
N3 C6 1.3648(17) . ?
N1 C5 1.3739(17) . ?
N1 C1 1.3765(18) . ?
N2 C1 1.3303(18) . ?
C7 H7 0.9500 . ?
C7 C6 1.3694(19) . ?
C6 C5 1.4550(19) . ?
C5 C4 1.3688(19) . ?
C8 C9 1.3878(19) . ?
C8 C13 1.388(2) . ?
C1 C2 1.4351(19) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(2) . ?
C13 H13 0.9500 . ?
C13 C12 1.388(2) . ?
C4 H4 0.9500 . ?
C4 C3 1.409(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(2) . ?
C11 C10 1.384(2) . ?
C3 H3 0.9500 . ?
C3 C2 1.363(2) . ?
C18 C21 1.533(2) . ?
C18 C20 1.528(2) . ?
C18 C19 1.531(2) . ?
C2 H2 0.9500 . ?
C12 H12 0.9500 . ?
C10 H10 0.9500 . ?
C14 C16 1.526(2) . ?
C14 C15 1.535(2) . ?
C14 C17 1.533(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.387(6) . ?
C23 C22 1.379(5) . ?
C24 H24 0.9500 . ?
C24 C22 1.407(6) 2_656 ?
C22 H22 0.9500 . ?
C22A H22A 0.9500 . ?
C22A C23A 1.386(6) . ?
C22A C24A 1.397(5) 2_656 ?
C23A H23A 0.9500 . ?
C23A C24A 1.397(6) . ?
C24A H24A 0.9500 . ?
O2 H2A 0.8701 . ?
O2 H2B 0.8698 . ?

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
Cl1 Ni1 P1 99.199(15) . . ?
N3 Ni1 Cl1 95.85(4) . . ?
N3 Ni1 P1 164.92(4) . . ?
N1 Ni1 Cl1 176.89(4) . . ?
N1 Ni1 P1 82.67(4) . . ?
N1 Ni1 N3 82.33(5) . . ?
N2 P1 Ni1 103.77(5) . . ?
N2 P1 C18 104.62(7) . . ?
N2 P1 C14 104.73(7) . . ?
C18 P1 Ni1 114.85(5) . . ?
C18 P1 C14 115.25(7) . . ?
C14 P1 Ni1 112.04(5) . . ?
N4 N5 C7 111.75(11) . . ?
N4 N5 C8 118.93(11) . . ?
C7 N5 C8 129.27(12) . . ?
N4 N3 Ni1 135.07(9) . . ?
N4 N3 C6 110.98(11) . . ?
C6 N3 Ni1 113.55(9) . . ?
N3 N4 N5 105.46(11) . . ?
C5 N1 Ni1 118.27(9) . . ?
C5 N1 C1 120.82(12) . . ?
C1 N1 Ni1 120.91(9) . . ?
C1 N2 P1 112.69(10) . . ?
N5 C7 H7 127.7 . . ?
N5 C7 C6 104.51(11) . . ?
C6 C7 H7 127.7 . . ?
N3 C6 C7 107.30(12) . . ?
N3 C6 C5 115.09(12) . . ?
C7 C6 C5 137.59(12) . . ?
N1 C5 C6 110.55(11) . . ?
C4 C5 N1 122.65(13) . . ?
C4 C5 C6 126.78(13) . . ?
C9 C8 N5 119.58(13) . . ?
C9 C8 C13 121.33(13) . . ?
C13 C8 N5 119.08(12) . . ?
N1 C1 C2 117.45(13) . . ?
N2 C1 N1 119.95(12) . . ?
N2 C1 C2 122.60(13) . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 118.97(14) . . ?
C10 C9 H9 120.5 . . ?
C8 C13 H13 120.5 . . ?
C8 C13 C12 118.91(13) . . ?
C12 C13 H13 120.5 . . ?
C5 C4 H4 121.2 . . ?
C5 C4 C3 117.52(13) . . ?
C3 C4 H4 121.2 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 119.97(14) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 C4 120.97(13) . . ?
C2 C3 H3 119.5 . . ?
C21 C18 P1 105.06(10) . . ?
C20 C18 P1 112.07(11) . . ?
C20 C18 C21 108.84(14) . . ?
C20 C18 C19 109.71(14) . . ?
C19 C18 P1 111.98(11) . . ?
C19 C18 C21 109.00(14) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.55(14) . . ?
C3 C2 H2 119.7 . . ?
C13 C12 C11 120.40(14) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.41(14) . . ?
C11 C10 H10 119.8 . . ?
C16 C14 P1 112.23(12) . . ?
C16 C14 C15 109.30(14) . . ?
C16 C14 C17 109.25(15) . . ?
C15 C14 P1 103.53(11) . . ?
C17 C14 P1 113.53(11) . . ?
C17 C14 C15 108.76(15) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(5) . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C22 120.7(5) . 2_656 ?
C22 C24 H24 119.7 2_656 . ?
C23 C22 C24 118.9(5) . 2_656 ?
C23 C22 H22 120.5 . . ?
C24 C22 H22 120.5 2_656 . ?
C23A C22A H22A 119.7 . . ?
C23A C22A C24A 120.6(5) . 2_656 ?
C24A C22A H22A 119.7 2_656 . ?
C22A C23A H23A 120.2 . . ?
C22A C23A C24A 119.7(5) . . ?
C24A C23A H23A 120.2 . . ?
C22A C24A H24A 120.1 2_656 . ?
C23A C24A H24A 120.1 . . ?
H2A O2 H2B 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 P1 N2 C1 -0.60(12) . . . . ?
Ni1 P1 C18 C21 -38.53(12) . . . . ?
Ni1 P1 C18 C20 79.51(12) . . . . ?
Ni1 P1 C18 C19 -156.71(10) . . . . ?
Ni1 P1 C14 C16 167.41(10) . . . . ?
Ni1 P1 C14 C15 49.66(12) . . . . ?
Ni1 P1 C14 C17 -68.08(13) . . . . ?
Ni1 N3 N4 N5 171.96(10) . . . . ?
Ni1 N3 C6 C7 -173.72(9) . . . . ?
Ni1 N3 C6 C5 4.82(14) . . . . ?
Ni1 N1 C5 C6 -0.70(15) . . . . ?
Ni1 N1 C5 C4 -179.65(10) . . . . ?
Ni1 N1 C1 N2 -0.98(19) . . . . ?
Ni1 N1 C1 C2 178.48(10) . . . . ?
P1 Ni1 N1 C5 -178.95(10) . . . . ?
P1 Ni1 N1 C1 0.41(10) . . . . ?
P1 N2 C1 N1 1.00(18) . . . . ?
P1 N2 C1 C2 -178.43(12) . . . . ?
N5 C7 C6 N3 -0.15(14) . . . . ?
N5 C7 C6 C5 -178.18(15) . . . . ?
N5 C8 C9 C10 -178.45(13) . . . . ?
N5 C8 C13 C12 178.47(13) . . . . ?
N3 Ni1 N1 C5 2.61(10) . . . . ?
N3 Ni1 N1 C1 -178.03(11) . . . . ?
N3 C6 C5 N1 -2.75(16) . . . . ?
N3 C6 C5 C4 176.15(13) . . . . ?
N4 N5 C7 C6 0.15(15) . . . . ?
N4 N5 C8 C9 174.84(12) . . . . ?
N4 N5 C8 C13 -3.79(18) . . . . ?
N4 N3 C6 C7 0.11(15) . . . . ?
N4 N3 C6 C5 178.64(11) . . . . ?
N1 C5 C4 C3 1.0(2) . . . . ?
N1 C1 C2 C3 1.5(2) . . . . ?
N2 P1 C18 C21 74.53(12) . . . . ?
N2 P1 C18 C20 -167.43(12) . . . . ?
N2 P1 C18 C19 -43.64(13) . . . . ?
N2 P1 C14 C16 55.58(13) . . . . ?
N2 P1 C14 C15 -62.17(12) . . . . ?
N2 P1 C14 C17 -179.92(13) . . . . ?
N2 C1 C2 C3 -179.08(15) . . . . ?
C7 N5 N4 N3 -0.08(15) . . . . ?
C7 N5 C8 C9 -2.6(2) . . . . ?
C7 N5 C8 C13 178.81(13) . . . . ?
C7 C6 C5 N1 175.17(15) . . . . ?
C7 C6 C5 C4 -5.9(3) . . . . ?
C6 N3 N4 N5 -0.02(15) . . . . ?
C6 C5 C4 C3 -177.81(13) . . . . ?
C5 N1 C1 N2 178.37(13) . . . . ?
C5 N1 C1 C2 -2.2(2) . . . . ?
C5 C4 C3 C2 -1.7(2) . . . . ?
C8 N5 N4 N3 -177.91(11) . . . . ?
C8 N5 C7 C6 177.69(13) . . . . ?
C8 C9 C10 C11 -0.1(2) . . . . ?
C8 C13 C12 C11 0.0(2) . . . . ?
C1 N1 C5 C6 179.94(12) . . . . ?
C1 N1 C5 C4 1.0(2) . . . . ?
C9 C8 C13 C12 -0.1(2) . . . . ?
C13 C8 C9 C10 0.2(2) . . . . ?
C4 C3 C2 C1 0.4(2) . . . . ?
C18 P1 N2 C1 -121.33(12) . . . . ?
C18 P1 C14 C16 -58.79(14) . . . . ?
C18 P1 C14 C15 -176.54(11) . . . . ?
C18 P1 C14 C17 65.72(14) . . . . ?
C12 C11 C10 C9 -0.1(2) . . . . ?
C10 C11 C12 C13 0.1(2) . . . . ?
C14 P1 N2 C1 117.04(12) . . . . ?
C14 P1 C18 C21 -171.03(11) . . . . ?
C14 P1 C18 C20 -53.00(14) . . . . ?
C14 P1 C18 C19 70.79(13) . . . . ?
C24 C23 C22 C24 -0.5(6) . . . 2_656 ?
C22 C23 C24 C22 0.5(7) . . . 2_656 ?
C22A C23A C24A C22A -0.1(6) . . . 2_656 ?
C24A C22A C23A C24A 0.1(6) 2_656 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_comp_4
_database_code_depnum_ccdc_archive 'CCDC 2362531'
loop_
_audit_author_name
_audit_author_address
'Manali A. Mohite'
;IIT Bombay
India
;
_audit_update_record             
;
2024-06-13 deposited with the CCDC.	2024-08-20 downloaded from the CCDC.
;
_audit_creation_date             2024-04-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C25 H20 Cl N5 Ni P), 2(C F3 O3 S)'
_chemical_formula_sum            'C52 H40 Cl2 F6 N10 Ni2 O6 P2 S2'
_chemical_formula_weight         1329.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   42.930(3)
_cell_length_b                   42.930(3)
_cell_length_c                   16.9889(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     27115(4)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    8823
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.895
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1171 before and 0.0890 after correction.
The Ratio of minimum to maximum transmission is 0.6530.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             12168
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.078
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1396
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            72220
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.053
_diffrn_reflns_theta_max         25.053
_diffrn_reflns_theta_min         1.881
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6487
_reflns_number_total             10665
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX4 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.745
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         10665
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0596
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0493P)²+211.2561P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1636
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N7(H7A), C7(H7), C3(H3), C2(H2A), C21(H21), C10(H10), C50(H50),
 C17(H17), C46(H46), C36(H36), C41(H41), C27(H27), C47(H47), C44(H44), C37(H37),
  C16(H16), C28(H28), C48(H48), C18(H18), C38(H38), C23(H23), C9(H9), C15(H15),
 C19(H19), C40(H40), C29(H29), C25(H25), C12(H12), C4(H4), C32(H32), C34(H34),
 C24(H24), C22(H22), C35(H35), C49(H49), C43(H43), C42(H42), C13(H13), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.30220(2) 0.36606(2) 1.12374(4) 0.03797(19) Uani 1 1 d . . . . .
Ni2 Ni 0.40205(2) 0.50963(2) 1.02041(4) 0.0411(2) Uani 1 1 d . . . . .
Cl1 Cl 0.29171(4) 0.31212(4) 1.11029(9) 0.0469(4) Uani 1 1 d . . . . .
P1 P 0.25220(4) 0.35408(4) 1.07114(9) 0.0390(4) Uani 1 1 d . . . . .
Cl2 Cl 0.45286(4) 0.53721(4) 1.07973(9) 0.0504(4) Uani 1 1 d . . . . .
S1 S 0.18561(4) 0.41524(4) 0.98600(9) 0.0478(4) Uani 1 1 d . . . . .
P2 P 0.39522(4) 0.55573(4) 1.02068(10) 0.0452(4) Uani 1 1 d . . . . .
F3 F 0.15600(11) 0.41892(11) 0.8551(2) 0.0772(12) Uani 1 1 d . . . . .
O3 O 0.17015(12) 0.43509(13) 1.0195(3) 0.0662(13) Uani 1 1 d . . . . .
F2 F 0.21086(11) 0.46103(11) 0.8714(3) 0.0835(13) Uani 1 1 d . . . . .
F1 F 0.19904(11) 0.40785(12) 0.8394(2) 0.0777(12) Uani 1 1 d . . . . .
O4 O 0.1577(3) 0.1864(2) 1.1032(5) 0.152(3) Uani 1 1 d . . . . .
F5 F 0.1059(2) 0.1957(2) 1.0157(5) 0.174(3) Uani 1 1 d . . . . .
F4 F 0.1529(3) 0.2071(3) 0.9524(5) 0.234(6) Uani 1 1 d . . . . .
O5 O 0.0976(3) 0.1302(3) 1.0863(5) 0.181(4) Uani 1 1 d . . . . .
O6 O 0.1509(2) 0.1419(2) 1.0125(5) 0.162(3) Uani 1 1 d . . . . .
F6 F 0.1024(3) 0.1584(3) 0.9277(4) 0.203(4) Uani 1 1 d . . . . .
N4 N 0.36961(12) 0.37420(12) 1.1972(3) 0.0431(11) Uani 1 1 d . . . . .
O1 O 0.16344(11) 0.37693(12) 0.9895(3) 0.0594(12) Uani 1 1 d . . . . .
N2 N 0.25580(12) 0.39501(12) 1.0769(3) 0.0409(11) Uani 1 1 d . . . . .
H2 H 0.238534 0.398685 1.059928 0.049 Uiso 1 1 calc R U . . .
N9 N 0.41896(12) 0.44932(12) 1.0274(3) 0.0415(11) Uani 1 1 d . . . . .
N8 N 0.39892(12) 0.46325(12) 1.0077(2) 0.0375(11) Uani 1 1 d . . . . .
N1 N 0.31069(11) 0.41306(11) 1.1324(2) 0.0359(10) Uani 1 1 d . . . . .
O2 O 0.22279(10) 0.42857(11) 1.0061(3) 0.0566(11) Uani 1 1 d . . . . .
S2 S 0.13420(11) 0.15784(12) 1.05506(18) 0.1318(12) Uani 1 1 d . . . . .
N7 N 0.35628(13) 0.53905(13) 0.9698(3) 0.0496(13) Uani 1 1 d . . . . .
H7A H 0.346780 0.552516 0.958338 0.059 Uiso 1 1 calc R U . . .
N6 N 0.35846(12) 0.48688(12) 0.9654(3) 0.0423(11) Uani 1 1 d . . . . .
N3 N 0.34885(12) 0.38684(12) 1.1732(3) 0.0404(11) Uani 1 1 d . . . . .
N10 N 0.40122(12) 0.41526(11) 0.9997(3) 0.0407(11) Uani 1 1 d . . . . .
N5 N 0.39883(12) 0.40308(12) 1.2273(3) 0.0417(11) Uani 1 1 d . . . . .
C5 C 0.34256(14) 0.43865(15) 1.1649(3) 0.0389(13) Uani 1 1 d . . . . .
C6 C 0.36422(14) 0.42269(15) 1.1872(3) 0.0386(13) Uani 1 1 d . . . . .
C7 C 0.39675(15) 0.43334(15) 1.2217(3) 0.0425(14) Uani 1 1 d . . . . .
H7 H 0.414112 0.456902 1.238086 0.051 Uiso 1 1 calc R U . . .
C33 C 0.41622(16) 0.39232(15) 1.0100(3) 0.0437(14) Uani 1 1 d . . . . .
C3 C 0.32469(15) 0.48245(16) 1.1506(3) 0.0446(14) Uani 1 1 d . . . . .
H3 H 0.329214 0.506272 1.158327 0.053 Uiso 1 1 calc R U . . .
C2 C 0.29307(15) 0.45718(15) 1.1168(3) 0.0420(14) Uani 1 1 d . . . . .
H2A H 0.275928 0.463453 1.099150 0.050 Uiso 1 1 calc R U . . .
C1 C 0.28652(14) 0.42208(14) 1.1089(3) 0.0379(13) Uani 1 1 d . . . . .
C21 C 0.26925(14) 0.33355(14) 0.9298(3) 0.0400(13) Uani 1 1 d . . . . .
H21 H 0.287410 0.331847 0.958184 0.048 Uiso 1 1 calc R U . . .
C20 C 0.24602(14) 0.34212(14) 0.9687(3) 0.0374(13) Uani 1 1 d . . . . .
C14 C 0.21115(14) 0.32425(15) 1.1212(3) 0.0408(13) Uani 1 1 d . . . . .
C10 C 0.48805(18) 0.4245(2) 1.3033(5) 0.071(2) Uani 1 1 d . . . . .
H10 H 0.511369 0.444890 1.309710 0.085 Uiso 1 1 calc R U . . .
C50 C 0.36486(18) 0.58495(17) 1.1167(4) 0.0612(18) Uani 1 1 d . . . . .
H50 H 0.352360 0.585184 1.070741 0.073 Uiso 1 1 calc R U . . .
C17 C 0.14875(18) 0.2781(2) 1.2011(4) 0.0608(18) Uani 1 1 d . . . . .
H17 H 0.127195 0.262169 1.228138 0.073 Uiso 1 1 calc R U . . .
C46 C 0.40536(16) 0.57023(15) 1.1810(4) 0.0520(16) Uani 1 1 d . . . . .
H46 H 0.420831 0.560371 1.179110 0.062 Uiso 1 1 calc R U . . .
C51 C 0.18796(18) 0.42626(19) 0.8827(4) 0.0587(17) Uani 1 1 d . . . . .
C36 C 0.44372(18) 0.34732(16) 1.0277(4) 0.0521(16) Uani 1 1 d . . . . .
H36 H 0.453284 0.331682 1.032897 0.063 Uiso 1 1 calc R U . . .
C41 C 0.47456(19) 0.65610(18) 0.9601(4) 0.0647(19) Uani 1 1 d . . . . .
H41 H 0.489014 0.678631 0.985278 0.078 Uiso 1 1 calc R U . . .
C27 C 0.30677(16) 0.48548(18) 0.9089(4) 0.0532(16) Uani 1 1 d . . . . .
H27 H 0.293250 0.497076 0.898790 0.064 Uiso 1 1 calc R U . . .
C47 C 0.39984(18) 0.58287(18) 1.2515(4) 0.0618(18) Uani 1 1 d . . . . .
H47 H 0.411923 0.582107 1.297697 0.074 Uiso 1 1 calc R U . . .
C44 C 0.43274(19) 0.59079(18) 0.8878(4) 0.0604(18) Uani 1 1 d . . . . .
H44 H 0.418478 0.568281 0.862465 0.072 Uiso 1 1 calc R U . . .
C37 C 0.46641(17) 0.38349(16) 1.0107(4) 0.0514(16) Uani 1 1 d . . . . .
H37 H 0.491601 0.392826 1.006313 0.062 Uiso 1 1 calc R U . . .
C16 C 0.16511(18) 0.26473(18) 1.1531(4) 0.0628(18) Uani 1 1 d . . . . .
H16 H 0.154825 0.239444 1.147788 0.075 Uiso 1 1 calc R U . . .
C28 C 0.29408(17) 0.45104(18) 0.8863(4) 0.0570(17) Uani 1 1 d . . . . .
H28 H 0.271971 0.438796 0.858422 0.068 Uiso 1 1 calc R U . . .
C48 C 0.3768(2) 0.59660(19) 1.2550(5) 0.071(2) Uani 1 1 d . . . . .
H48 H 0.372988 0.605177 1.303554 0.085 Uiso 1 1 calc R U . . .
C18 C 0.16361(17) 0.3145(2) 1.2099(4) 0.0597(18) Uani 1 1 d . . . . .
H18 H 0.152395 0.323863 1.243011 0.072 Uiso 1 1 calc R U . . .
C38 C 0.45216(16) 0.40595(16) 1.0000(4) 0.0484(15) Uani 1 1 d . . . . .
H38 H 0.467281 0.430462 0.986041 0.058 Uiso 1 1 calc R U . . .
C26 C 0.34027(16) 0.50406(17) 0.9475(3) 0.0469(15) Uani 1 1 d . . . . .
C23 C 0.24013(17) 0.33069(17) 0.8079(4) 0.0538(16) Uani 1 1 d . . . . .
H23 H 0.238223 0.326872 0.752597 0.065 Uiso 1 1 calc R U . . .
C9 C 0.46094(16) 0.42848(19) 1.2692(4) 0.0602(18) Uani 1 1 d . . . . .
H9 H 0.465558 0.451471 1.252108 0.072 Uiso 1 1 calc R U . . .
C15 C 0.19628(16) 0.28747(17) 1.1124(4) 0.0525(16) Uani 1 1 d . . . . .
H15 H 0.207285 0.277994 1.079039 0.063 Uiso 1 1 calc R U . . .
C45 C 0.38839(16) 0.57194(15) 1.1134(4) 0.0473(15) Uani 1 1 d . . . . .
C19 C 0.19476(16) 0.33755(18) 1.1707(4) 0.0517(16) Uani 1 1 d . . . . .
H19 H 0.205194 0.362783 1.177453 0.062 Uiso 1 1 calc R U . . .
C40 C 0.44863(16) 0.62741(16) 1.0031(4) 0.0528(16) Uani 1 1 d . . . . .
H40 H 0.445221 0.630376 1.057295 0.063 Uiso 1 1 calc R U . . .
C29 C 0.31304(16) 0.43297(17) 0.9034(3) 0.0506(16) Uani 1 1 d . . . . .
H29 H 0.304165 0.408747 0.887636 0.061 Uiso 1 1 calc R U . . .
C25 C 0.21953(16) 0.34468(16) 0.9263(3) 0.0486(15) Uani 1 1 d . . . . .
H25 H 0.203242 0.350040 0.952610 0.058 Uiso 1 1 calc R U . . .
C52 C 0.1248(5) 0.1801(5) 0.9856(8) 0.155(6) Uani 1 1 d . . . . .
C12 C 0.4477(2) 0.3626(2) 1.3210(6) 0.111(4) Uani 1 1 d . . . . .
H12 H 0.442945 0.339733 1.339603 0.133 Uiso 1 1 calc R U . . .
C4 C 0.35043(16) 0.47326(15) 1.1740(3) 0.0429(14) Uani 1 1 d . . . . .
H4 H 0.372819 0.490828 1.195557 0.051 Uiso 1 1 calc R U . . .
C30 C 0.34490(15) 0.45170(15) 0.9439(3) 0.0425(14) Uani 1 1 d . . . . .
C32 C 0.37012(15) 0.40788(15) 0.9642(3) 0.0442(14) Uani 1 1 d . . . . .
H32 H 0.352862 0.385774 0.940942 0.053 Uiso 1 1 calc R U . . .
C39 C 0.42768(15) 0.59439(16) 0.9671(4) 0.0445(14) Uani 1 1 d . . . . .
C34 C 0.39290(17) 0.35623(14) 1.0281(3) 0.0463(15) Uani 1 1 d . . . . .
H34 H 0.367816 0.347164 1.034105 0.056 Uiso 1 1 calc R U . . .
C31 C 0.36873(14) 0.43868(14) 0.9688(3) 0.0400(13) Uani 1 1 d . . . . .
C24 C 0.21713(17) 0.33938(18) 0.8458(4) 0.0561(17) Uani 1 1 d . . . . .
H24 H 0.199572 0.341730 0.816487 0.067 Uiso 1 1 calc R U . . .
C22 C 0.26567(15) 0.32752(15) 0.8493(3) 0.0468(15) Uani 1 1 d . . . . .
H22 H 0.281128 0.321117 0.822743 0.056 Uiso 1 1 calc R U . . .
C8 C 0.42743(16) 0.39900(17) 1.2604(3) 0.0471(15) Uani 1 1 d . . . . .
C35 C 0.40739(17) 0.33413(16) 1.0370(3) 0.0512(16) Uani 1 1 d . . . . .
H35 H 0.392113 0.309486 1.049691 0.061 Uiso 1 1 calc R U . . .
C49 C 0.3595(2) 0.5978(2) 1.1881(5) 0.073(2) Uani 1 1 d . . . . .
H49 H 0.343850 0.607390 1.190283 0.088 Uiso 1 1 calc R U . . .
C43 C 0.4583(2) 0.6196(2) 0.8456(4) 0.076(2) Uani 1 1 d . . . . .
H43 H 0.461328 0.616976 0.791095 0.092 Uiso 1 1 calc R U . . .
C42 C 0.4796(2) 0.65241(19) 0.8819(4) 0.0671(19) Uani 1 1 d . . . . .
H42 H 0.497548 0.672163 0.852915 0.081 Uiso 1 1 calc R U . . .
C13 C 0.4202(2) 0.3662(2) 1.2869(5) 0.090(3) Uani 1 1 d . . . . .
H13 H 0.396678 0.345961 1.282291 0.108 Uiso 1 1 calc R U . . .
C11 C 0.4813(2) 0.3915(2) 1.3277(5) 0.079(2) Uani 1 1 d . . . . .
H11 H 0.500144 0.388726 1.349430 0.095 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 Cl1 2.1386(15) . ?
Ni1 P1 2.1371(16) . ?
Ni1 N1 1.868(4) . ?
Ni1 N3 1.930(5) . ?
Ni2 Cl2 2.1431(16) . ?
Ni2 P2 2.1408(17) . ?
Ni2 N8 1.940(4) . ?
Ni2 N6 1.871(4) . ?
P1 N2 1.688(4) . ?
P1 C20 1.796(6) . ?
P1 C14 1.792(6) . ?
S1 O3 1.434(4) . ?
S1 O1 1.431(5) . ?
S1 O2 1.441(4) . ?
S1 C51 1.808(7) . ?
P2 N7 1.690(5) . ?
P2 C45 1.804(6) . ?
P2 C39 1.792(6) . ?
F3 C51 1.330(7) . ?
F2 C51 1.328(8) . ?
F1 C51 1.329(7) . ?
O4 S2 1.397(8) . ?
F5 C52 1.387(14) . ?
F4 C52 1.309(18) . ?
O5 S2 1.514(9) . ?
O6 S2 1.411(7) . ?
F6 C52 1.366(15) . ?
N4 N3 1.318(6) . ?
N4 N5 1.348(6) . ?
N2 H2 0.8800 . ?
N2 C1 1.361(7) . ?
N9 N8 1.313(6) . ?
N9 N10 1.351(6) . ?
N8 C31 1.365(7) . ?
N1 C5 1.372(7) . ?
N1 C1 1.337(7) . ?
S2 C52 1.689(14) . ?
N7 H7A 0.8800 . ?
N7 C26 1.357(7) . ?
N6 C26 1.350(7) . ?
N6 C30 1.369(7) . ?
N3 C6 1.358(7) . ?
N10 C33 1.431(7) . ?
N10 C32 1.351(7) . ?
N5 C7 1.350(7) . ?
N5 C8 1.438(7) . ?
C5 C6 1.455(8) . ?
C5 C4 1.357(7) . ?
C6 C7 1.365(7) . ?
C7 H7 0.9500 . ?
C33 C38 1.360(8) . ?
C33 C34 1.395(7) . ?
C3 H3 0.9500 . ?
C3 C2 1.370(8) . ?
C3 C4 1.403(8) . ?
C2 H2A 0.9500 . ?
C2 C1 1.394(7) . ?
C21 H21 0.9500 . ?
C21 C20 1.390(7) . ?
C21 C22 1.386(8) . ?
C20 C25 1.396(8) . ?
C14 C15 1.384(8) . ?
C14 C19 1.389(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.383(9) . ?
C10 C11 1.362(10) . ?
C50 H50 0.9500 . ?
C50 C45 1.378(8) . ?
C50 C49 1.398(10) . ?
C17 H17 0.9500 . ?
C17 C16 1.376(9) . ?
C17 C18 1.369(9) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(9) . ?
C46 C45 1.382(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(8) . ?
C36 C35 1.376(8) . ?
C41 H41 0.9500 . ?
C41 C40 1.385(9) . ?
C41 C42 1.368(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.351(9) . ?
C27 C26 1.410(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.382(10) . ?
C44 H44 0.9500 . ?
C44 C39 1.385(8) . ?
C44 C43 1.375(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(8) . ?
C16 H16 0.9500 . ?
C16 C15 1.384(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.407(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.373(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.374(9) . ?
C38 H38 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.377(8) . ?
C23 C22 1.366(8) . ?
C9 H9 0.9500 . ?
C9 C8 1.369(8) . ?
C15 H15 0.9500 . ?
C19 H19 0.9500 . ?
C40 H40 0.9500 . ?
C40 C39 1.385(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.374(8) . ?
C25 H25 0.9500 . ?
C25 C24 1.382(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(10) . ?
C12 C11 1.359(10) . ?
C4 H4 0.9500 . ?
C30 C31 1.453(8) . ?
C32 H32 0.9500 . ?
C32 C31 1.355(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(8) . ?
C24 H24 0.9500 . ?
C22 H22 0.9500 . ?
C8 C13 1.360(9) . ?
C35 H35 0.9500 . ?
C49 H49 0.9500 . ?
C43 H43 0.9500 . ?
C43 C42 1.383(10) . ?
C42 H42 0.9500 . ?
C13 H13 0.9500 . ?
C11 H11 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ni1 Cl1 93.00(6) . . ?
N1 Ni1 Cl1 178.18(15) . . ?
N1 Ni1 P1 85.57(14) . . ?
N1 Ni1 N3 82.51(19) . . ?
N3 Ni1 Cl1 98.92(14) . . ?
N3 Ni1 P1 168.08(15) . . ?
P2 Ni2 Cl2 93.45(6) . . ?
N8 Ni2 Cl2 98.54(14) . . ?
N8 Ni2 P2 167.98(14) . . ?
N6 Ni2 Cl2 177.74(16) . . ?
N6 Ni2 P2 85.42(15) . . ?
N6 Ni2 N8 82.6(2) . . ?
N2 P1 Ni1 99.62(17) . . ?
N2 P1 C20 106.1(2) . . ?
N2 P1 C14 105.2(2) . . ?
C20 P1 Ni1 117.45(18) . . ?
C14 P1 Ni1 118.96(19) . . ?
C14 P1 C20 107.7(2) . . ?
O3 S1 O2 114.8(3) . . ?
O3 S1 C51 102.2(3) . . ?
O1 S1 O3 115.3(3) . . ?
O1 S1 O2 114.5(3) . . ?
O1 S1 C51 105.0(3) . . ?
O2 S1 C51 102.7(3) . . ?
N7 P2 Ni2 99.83(18) . . ?
N7 P2 C45 107.0(3) . . ?
N7 P2 C39 106.2(3) . . ?
C45 P2 Ni2 118.8(2) . . ?
C39 P2 Ni2 116.91(19) . . ?
C39 P2 C45 106.7(3) . . ?
N3 N4 N5 104.4(4) . . ?
P1 N2 H2 121.4 . . ?
C1 N2 P1 117.2(4) . . ?
C1 N2 H2 121.4 . . ?
N8 N9 N10 105.1(4) . . ?
N9 N8 Ni2 135.6(4) . . ?
N9 N8 C31 110.9(4) . . ?
C31 N8 Ni2 113.5(4) . . ?
C5 N1 Ni1 118.3(4) . . ?
C1 N1 Ni1 121.9(4) . . ?
C1 N1 C5 119.7(5) . . ?
O4 S2 O5 119.5(6) . . ?
O4 S2 O6 114.0(6) . . ?
O4 S2 C52 100.6(7) . . ?
O5 S2 C52 104.0(8) . . ?
O6 S2 O5 112.3(6) . . ?
O6 S2 C52 103.8(7) . . ?
P2 N7 H7A 121.4 . . ?
C26 N7 P2 117.3(4) . . ?
C26 N7 H7A 121.3 . . ?
C26 N6 Ni2 121.9(4) . . ?
C26 N6 C30 120.0(5) . . ?
C30 N6 Ni2 118.1(4) . . ?
N4 N3 Ni1 134.7(4) . . ?
N4 N3 C6 111.5(4) . . ?
C6 N3 Ni1 113.9(4) . . ?
N9 N10 C33 119.9(5) . . ?
C32 N10 N9 111.5(5) . . ?
C32 N10 C33 128.7(5) . . ?
N4 N5 C7 112.2(5) . . ?
N4 N5 C8 119.7(5) . . ?
C7 N5 C8 128.1(5) . . ?
N1 C5 C6 110.1(5) . . ?
C4 C5 N1 121.7(5) . . ?
C4 C5 C6 128.2(5) . . ?
N3 C6 C5 115.1(5) . . ?
N3 C6 C7 106.9(5) . . ?
C7 C6 C5 137.9(5) . . ?
N5 C7 C6 104.9(5) . . ?
N5 C7 H7 127.5 . . ?
C6 C7 H7 127.5 . . ?
C38 C33 N10 119.5(5) . . ?
C38 C33 C34 122.3(6) . . ?
C34 C33 N10 118.1(5) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(5) . . ?
C4 C3 H3 119.9 . . ?
C3 C2 H2A 120.6 . . ?
C3 C2 C1 118.7(5) . . ?
C1 C2 H2A 120.6 . . ?
N2 C1 C2 123.2(5) . . ?
N1 C1 N2 115.6(5) . . ?
N1 C1 C2 121.2(5) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C22 C21 C20 119.4(5) . . ?
C21 C20 P1 120.9(4) . . ?
C21 C20 C25 119.7(5) . . ?
C25 C20 P1 119.2(4) . . ?
C15 C14 P1 119.5(4) . . ?
C15 C14 C19 119.6(5) . . ?
C19 C14 P1 120.8(5) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0(7) . . ?
C45 C50 H50 120.3 . . ?
C45 C50 C49 119.5(7) . . ?
C49 C50 H50 120.3 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C18 C17 C16 119.8(6) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.1(6) . . ?
F3 C51 S1 111.4(5) . . ?
F2 C51 S1 110.3(5) . . ?
F2 C51 F3 108.2(5) . . ?
F2 C51 F1 107.8(6) . . ?
F1 C51 S1 111.8(5) . . ?
F1 C51 F3 107.3(6) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0(6) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C42 C41 C40 120.8(7) . . ?
C28 C27 H27 120.3 . . ?
C28 C27 C26 119.4(6) . . ?
C26 C27 H27 120.3 . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.3(7) . . ?
C48 C47 H47 119.9 . . ?
C39 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C39 120.4(6) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.8(6) . . ?
C38 C37 H37 120.1 . . ?
C17 C16 H16 119.4 . . ?
C17 C16 C15 121.1(7) . . ?
C15 C16 H16 119.4 . . ?
C27 C28 H28 119.4 . . ?
C27 C28 C29 121.1(6) . . ?
C29 C28 H28 119.4 . . ?
C47 C48 H48 120.2 . . ?
C49 C48 C47 119.7(7) . . ?
C49 C48 H48 120.2 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 119.9(6) . . ?
C19 C18 H18 120.0 . . ?
C33 C38 C37 119.0(6) . . ?
C33 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
N7 C26 C27 124.5(6) . . ?
N6 C26 N7 115.5(5) . . ?
N6 C26 C27 120.1(6) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(6) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 C10 119.5(6) . . ?
C8 C9 H9 120.2 . . ?
C14 C15 C16 118.9(6) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C50 C45 P2 119.0(5) . . ?
C50 C45 C46 120.0(6) . . ?
C46 C45 P2 120.9(5) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 C14 120.6(6) . . ?
C18 C19 H19 119.7 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 C41 119.9(6) . . ?
C39 C40 H40 120.0 . . ?
C28 C29 H29 121.3 . . ?
C30 C29 C28 117.5(6) . . ?
C30 C29 H29 121.3 . . ?
C20 C25 H25 120.2 . . ?
C24 C25 C20 119.6(5) . . ?
C24 C25 H25 120.2 . . ?
F5 C52 S2 112.3(10) . . ?
F4 C52 F5 103.4(13) . . ?
F4 C52 F6 108.5(13) . . ?
F4 C52 S2 115.4(13) . . ?
F6 C52 F5 102.2(13) . . ?
F6 C52 S2 113.8(12) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.3(8) . . ?
C5 C4 C3 118.4(5) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
N6 C30 C29 121.9(6) . . ?
N6 C30 C31 110.7(5) . . ?
C29 C30 C31 127.3(6) . . ?
N10 C32 H32 127.3 . . ?
N10 C32 C31 105.4(5) . . ?
C31 C32 H32 127.3 . . ?
C44 C39 P2 118.9(5) . . ?
C44 C39 C40 119.1(6) . . ?
C40 C39 P2 122.0(5) . . ?
C33 C34 H34 121.0 . . ?
C35 C34 C33 117.9(6) . . ?
C35 C34 H34 121.0 . . ?
N8 C31 C30 115.0(5) . . ?
C32 C31 N8 107.1(5) . . ?
C32 C31 C30 137.9(5) . . ?
C23 C24 C25 120.2(6) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(6) . . ?
C23 C22 H22 119.7 . . ?
C9 C8 N5 119.8(6) . . ?
C13 C8 N5 119.3(6) . . ?
C13 C8 C9 120.8(6) . . ?
C36 C35 C34 120.9(6) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C50 C49 H49 119.8 . . ?
C48 C49 C50 120.4(7) . . ?
C48 C49 H49 119.8 . . ?
C44 C43 H43 119.8 . . ?
C44 C43 C42 120.5(7) . . ?
C42 C43 H43 119.8 . . ?
C41 C42 C43 119.3(7) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C12 C13 H13 120.4 . . ?
C8 C13 C12 119.1(7) . . ?
C8 C13 H13 120.4 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(7) . . ?
C12 C11 H11 119.9 . . ?

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
Ni1 P1 N2 C1 1.0(4) . . . . ?
Ni1 P1 C20 C21 13.4(5) . . . . ?
Ni1 P1 C20 C25 -160.8(4) . . . . ?
Ni1 P1 C14 C15 -83.7(5) . . . . ?
Ni1 P1 C14 C19 94.1(5) . . . . ?
Ni1 N1 C5 C6 -0.1(6) . . . . ?
Ni1 N1 C5 C4 -179.2(4) . . . . ?
Ni1 N1 C1 N2 -1.3(7) . . . . ?
Ni1 N1 C1 C2 179.0(4) . . . . ?
Ni1 N3 C6 C5 1.7(6) . . . . ?
Ni1 N3 C6 C7 -179.8(4) . . . . ?
Ni2 P2 N7 C26 2.6(5) . . . . ?
Ni2 P2 C45 C50 -142.5(5) . . . . ?
Ni2 P2 C45 C46 35.2(6) . . . . ?
Ni2 P2 C39 C44 57.0(5) . . . . ?
Ni2 P2 C39 C40 -120.9(5) . . . . ?
Ni2 N8 C31 C30 0.5(6) . . . . ?
Ni2 N8 C31 C32 180.0(4) . . . . ?
Ni2 N6 C26 N7 2.0(7) . . . . ?
Ni2 N6 C26 C27 -177.3(4) . . . . ?
Ni2 N6 C30 C29 179.9(4) . . . . ?
Ni2 N6 C30 C31 -0.7(6) . . . . ?
P1 Ni1 N1 C5 -179.4(4) . . . . ?
P1 Ni1 N1 C1 1.6(4) . . . . ?
P1 N2 C1 N1 0.0(6) . . . . ?
P1 N2 C1 C2 179.7(4) . . . . ?
P1 C20 C25 C24 172.9(5) . . . . ?
P1 C14 C15 C16 178.2(5) . . . . ?
P1 C14 C19 C18 -178.9(5) . . . . ?
P2 Ni2 N6 C26 -0.2(4) . . . . ?
P2 Ni2 N6 C30 -179.6(4) . . . . ?
P2 N7 C26 N6 -3.1(7) . . . . ?
P2 N7 C26 C27 176.2(5) . . . . ?
O3 S1 C51 F3 -54.7(5) . . . . ?
O3 S1 C51 F2 65.4(5) . . . . ?
O3 S1 C51 F1 -174.8(5) . . . . ?
O4 S2 C52 F5 -65.9(14) . . . . ?
O4 S2 C52 F4 52.2(13) . . . . ?
O4 S2 C52 F6 178.6(12) . . . . ?
O5 S2 C52 F5 58.3(13) . . . . ?
O5 S2 C52 F4 176.5(11) . . . . ?
O5 S2 C52 F6 -57.2(14) . . . . ?
O6 S2 C52 F5 175.9(11) . . . . ?
O6 S2 C52 F4 -65.9(13) . . . . ?
O6 S2 C52 F6 60.4(14) . . . . ?
N4 N3 C6 C5 -178.0(4) . . . . ?
N4 N3 C6 C7 0.4(6) . . . . ?
N4 N5 C7 C6 1.0(6) . . . . ?
N4 N5 C8 C9 160.5(6) . . . . ?
N4 N5 C8 C13 -23.6(9) . . . . ?
O1 S1 C51 F3 66.0(5) . . . . ?
O1 S1 C51 F2 -173.9(4) . . . . ?
O1 S1 C51 F1 -54.1(5) . . . . ?
N2 P1 C20 C21 123.6(4) . . . . ?
N2 P1 C20 C25 -50.6(5) . . . . ?
N2 P1 C14 C15 166.0(5) . . . . ?
N2 P1 C14 C19 -16.3(5) . . . . ?
N9 N8 C31 C30 -179.5(4) . . . . ?
N9 N8 C31 C32 0.0(6) . . . . ?
N9 N10 C33 C38 -40.7(7) . . . . ?
N9 N10 C33 C34 140.9(5) . . . . ?
N9 N10 C32 C31 1.1(6) . . . . ?
N8 Ni2 N6 C26 -179.8(5) . . . . ?
N8 Ni2 N6 C30 0.8(4) . . . . ?
N8 N9 N10 C33 178.8(4) . . . . ?
N8 N9 N10 C32 -1.1(6) . . . . ?
N1 C5 C6 N3 -1.1(7) . . . . ?
N1 C5 C6 C7 -178.9(6) . . . . ?
N1 C5 C4 C3 1.3(8) . . . . ?
O2 S1 C51 F3 -174.0(5) . . . . ?
O2 S1 C51 F2 -53.9(5) . . . . ?
O2 S1 C51 F1 65.9(5) . . . . ?
N7 P2 C45 C50 -30.6(6) . . . . ?
N7 P2 C45 C46 147.0(5) . . . . ?
N7 P2 C39 C44 -53.3(5) . . . . ?
N7 P2 C39 C40 128.8(5) . . . . ?
N6 C30 C31 N8 0.1(7) . . . . ?
N6 C30 C31 C32 -179.2(6) . . . . ?
N3 Ni1 N1 C5 0.8(4) . . . . ?
N3 Ni1 N1 C1 -178.3(4) . . . . ?
N3 N4 N5 C7 -0.7(6) . . . . ?
N3 N4 N5 C8 179.3(5) . . . . ?
N3 C6 C7 N5 -0.8(6) . . . . ?
N10 N9 N8 Ni2 -179.4(4) . . . . ?
N10 N9 N8 C31 0.6(5) . . . . ?
N10 C33 C38 C37 179.6(5) . . . . ?
N10 C33 C34 C35 179.2(5) . . . . ?
N10 C32 C31 N8 -0.6(6) . . . . ?
N10 C32 C31 C30 178.7(6) . . . . ?
N5 N4 N3 Ni1 -179.6(4) . . . . ?
N5 N4 N3 C6 0.1(6) . . . . ?
N5 C8 C13 C12 -178.1(8) . . . . ?
C5 N1 C1 N2 179.6(5) . . . . ?
C5 N1 C1 C2 -0.1(8) . . . . ?
C5 C6 C7 N5 177.1(6) . . . . ?
C6 C5 C4 C3 -177.6(5) . . . . ?
C7 N5 C8 C9 -19.5(9) . . . . ?
C7 N5 C8 C13 156.4(7) . . . . ?
C33 N10 C32 C31 -178.8(5) . . . . ?
C33 C34 C35 C36 -0.4(9) . . . . ?
C3 C2 C1 N2 179.3(5) . . . . ?
C3 C2 C1 N1 -1.1(8) . . . . ?
C2 C3 C4 C5 -2.5(8) . . . . ?
C1 N1 C5 C6 179.0(5) . . . . ?
C1 N1 C5 C4 -0.1(8) . . . . ?
C21 C20 C25 C24 -1.3(9) . . . . ?
C20 P1 N2 C1 -121.4(4) . . . . ?
C20 P1 C14 C15 53.1(5) . . . . ?
C20 P1 C14 C19 -129.1(5) . . . . ?
C20 C21 C22 C23 1.4(9) . . . . ?
C20 C25 C24 C23 1.7(10) . . . . ?
C14 P1 N2 C1 124.7(4) . . . . ?
C14 P1 C20 C21 -124.2(5) . . . . ?
C14 P1 C20 C25 61.6(5) . . . . ?
C10 C9 C8 N5 178.0(6) . . . . ?
C10 C9 C8 C13 2.1(11) . . . . ?
C17 C16 C15 C14 0.5(10) . . . . ?
C17 C18 C19 C14 0.9(10) . . . . ?
C46 C47 C48 C49 -0.3(11) . . . . ?
C36 C37 C38 C33 2.9(9) . . . . ?
C41 C40 C39 P2 176.9(5) . . . . ?
C41 C40 C39 C44 -0.9(9) . . . . ?
C27 C28 C29 C30 0.0(9) . . . . ?
C47 C46 C45 P2 179.9(5) . . . . ?
C47 C46 C45 C50 -2.5(9) . . . . ?
C47 C48 C49 C50 0.5(11) . . . . ?
C44 C43 C42 C41 -1.2(12) . . . . ?
C37 C36 C35 C34 1.3(9) . . . . ?
C16 C17 C18 C19 0.1(10) . . . . ?
C28 C27 C26 N7 177.2(6) . . . . ?
C28 C27 C26 N6 -3.6(9) . . . . ?
C28 C29 C30 N6 -1.6(9) . . . . ?
C28 C29 C30 C31 179.2(5) . . . . ?
C18 C17 C16 C15 -0.8(10) . . . . ?
C38 C33 C34 C35 0.8(9) . . . . ?
C26 N6 C30 C29 0.5(8) . . . . ?
C26 N6 C30 C31 179.9(5) . . . . ?
C26 C27 C28 C29 2.5(9) . . . . ?
C9 C10 C11 C12 -2.1(13) . . . . ?
C9 C8 C13 C12 -2.2(13) . . . . ?
C15 C14 C19 C18 -1.2(9) . . . . ?
C45 P2 N7 C26 -121.8(5) . . . . ?
C45 P2 C39 C44 -167.3(5) . . . . ?
C45 P2 C39 C40 14.9(6) . . . . ?
C45 C50 C49 C48 -1.7(11) . . . . ?
C45 C46 C47 C48 1.3(10) . . . . ?
C19 C14 C15 C16 0.4(9) . . . . ?
C40 C41 C42 C43 0.4(11) . . . . ?
C29 C30 C31 N8 179.5(5) . . . . ?
C29 C30 C31 C32 0.2(11) . . . . ?
C4 C5 C6 N3 177.9(5) . . . . ?
C4 C5 C6 C7 0.1(11) . . . . ?
C4 C3 C2 C1 2.3(8) . . . . ?
C30 N6 C26 N7 -178.6(5) . . . . ?
C30 N6 C26 C27 2.1(8) . . . . ?
C32 N10 C33 C38 139.1(6) . . . . ?
C32 N10 C33 C34 -39.3(8) . . . . ?
C39 P2 N7 C26 124.5(5) . . . . ?
C39 P2 C45 C50 82.7(6) . . . . ?
C39 P2 C45 C46 -99.6(5) . . . . ?
C39 C44 C43 C42 0.9(11) . . . . ?
C34 C33 C38 C37 -2.1(9) . . . . ?
C24 C23 C22 C21 -1.1(10) . . . . ?
C22 C21 C20 P1 -174.4(4) . . . . ?
C22 C21 C20 C25 -0.2(8) . . . . ?
C22 C23 C24 C25 -0.5(10) . . . . ?
C8 N5 C7 C6 -179.1(5) . . . . ?
C35 C36 C37 C38 -2.5(9) . . . . ?
C49 C50 C45 P2 -179.6(5) . . . . ?
C49 C50 C45 C46 2.7(10) . . . . ?
C43 C44 C39 P2 -177.8(6) . . . . ?
C43 C44 C39 C40 0.2(10) . . . . ?
C42 C41 C40 C39 0.6(10) . . . . ?
C13 C12 C11 C10 2.0(16) . . . . ?
C11 C10 C9 C8 0.1(12) . . . . ?
C11 C12 C13 C8 0.1(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
