# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_ni2
_database_code_depnum_ccdc_archive 'CCDC 2220622'
loop_
_audit_author_name
_audit_author_address
'Ana Albeniz'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2022-11-18 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;
_audit_creation_date             2022-09-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H36 F3 Ni O P2, B F4'
_chemical_formula_sum            'C43 H36 B F7 Ni O P2'
_chemical_formula_weight         833.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
_chemical_oxdiff_usercomment     'yellow block'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.9997(11)
_cell_length_b                   16.0731(9)
_cell_length_c                   17.9157(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.104(5)
_cell_angle_gamma                90
_cell_volume                     4302.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2545
_cell_measurement_temperature    298
_cell_measurement_theta_max      23.4480
_cell_measurement_theta_min      3.7320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.453
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-17 0 17 0.0614
17 0 -17 0.0614
-7 -18 -12 0.1375
7 18 12 0.1375
-13 16 -8 0.1014
12 -18 2 0.1415
-3 15 19 0.1000
3 -15 -19 0.1000

_exptl_crystal_size_max          0.365
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.123
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-17.0373 0.0495 16.9278 -0.0813 -0.8277 -0.5637
17.0373 -0.0495 -16.9278 0.0813 0.8277 0.5637
-6.9956 -17.9647 -12.0214 -0.0790 -0.5215 0.8466
6.9956 17.9647 12.0214 0.0790 0.5215 -0.8466
-12.9405 16.0243 -8.0571 0.9439 -0.2401 -0.2582
11.9542 -18.0198 2.0545 -0.8291 0.2013 0.4910
-3.0236 14.9963 18.9803 0.0193 0.0035 -1.0034
3.0236 -14.9963 -18.9803 -0.0193 -0.0035 1.0034

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.1005
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.830
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19444
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.830
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.531
_diffrn_reflns_theta_min         3.302
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.830
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00  97.00   1.00   94.56    --   12.36   0.00 -30.00  169
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0205235000
_diffrn_orient_matrix_UB_12      0.0294845000
_diffrn_orient_matrix_UB_13      -0.0255480000
_diffrn_orient_matrix_UB_21      0.0426564000
_diffrn_orient_matrix_UB_22      0.0164399000
_diffrn_orient_matrix_UB_23      -0.0060116000
_diffrn_orient_matrix_UB_31      0.0033327000
_diffrn_orient_matrix_UB_32      -0.0284395000
_diffrn_orient_matrix_UB_33      -0.0298639000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4557
_reflns_number_total             9976
_reflns_odcompleteness_completeness 98.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.062
_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     553
_refine_ls_number_reflns         9976
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1724
_refine_ls_R_factor_gt           0.0833
_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)+(0.0704P)²+5.5061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1833
_refine_ls_wR_factor_ref         0.2250
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Ni1-H1a \\sim Ni1-H1b
 with sigma of 0.02
3. Others
 Fixed Sof: F2(0.5) F6(0.5) F3(0.5) F5(0.5) F4(0.5) F1(0.5) F12(0.5) F9(0.5)
 F11(0.5) F8(0.5) F10(0.5) F7(0.5)
4.a Free rotating group:
 O1(H1a,H1b)
4.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C13(H13), C25(H25), C19(H19), C6(H6), C21(H21), C12(H12), C18(H18),
 C9(H9), C16(H16), C3(H3), C5(H5), C33(H33), C11(H11), C4(H4), C23(H23),
 C22(H22), C17(H17), C39(H39), C27(H27), C10(H10), C24(H24), C43(H43), C34(H34),
  C31(H31), C28(H28), C35(H35), C41(H41), C29(H29), C30(H30), C40(H40),
 C42(H42), C37(H37), C36(H36)
;
_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 0.28003(5) 0.65674(5) 0.56846(4) 0.0626(3) Uani 1 1 d D . . . .
P2 P 0.21041(10) 0.56623(9) 0.64997(7) 0.0561(4) Uani 1 1 d . . . . .
P1 P 0.34799(11) 0.76345(11) 0.50691(8) 0.0667(4) Uani 1 1 d . . . . .
O1 O 0.3768(3) 0.5743(3) 0.5580(2) 0.0772(12) Uani 1 1 d G . . . .
H1A H 0.4326 0.5852 0.5612 0.116 Uiso 1 1 d DG U . . .
H1B H 0.3717 0.5302 0.5318 0.116 Uiso 1 1 d DG U . . .
F2 F 0.1576(13) 0.6340(16) 0.4513(12) 0.123(10) Uani 0.5 1 d . . P . .
C14 C 0.0940(3) 0.5844(3) 0.6679(3) 0.0490(12) Uani 1 1 d . . . . .
F6 F 0.0230(13) 0.6286(18) 0.4828(9) 0.106(5) Uani 0.5 1 d . . P . .
F3 F 0.070(2) 0.7261(15) 0.4009(16) 0.118(10) Uani 0.5 1 d . . P . .
C20 C 0.2078(3) 0.4569(4) 0.6246(3) 0.0579(14) Uani 1 1 d . . . . .
C15 C 0.0706(4) 0.6486(3) 0.7150(3) 0.0569(13) Uani 1 1 d . . . . .
H15 H 0.1153 0.6803 0.7407 0.068 Uiso 1 1 calc R U . . .
C2 C 0.1087(4) 0.7365(3) 0.5336(3) 0.0581(13) Uani 1 1 d . . . . .
C1 C 0.1876(4) 0.7337(3) 0.5796(3) 0.0537(13) Uani 1 1 d . . . . .
C8 C 0.2739(4) 0.5693(3) 0.7419(3) 0.0560(13) Uani 1 1 d . . . . .
C13 C 0.2365(4) 0.5552(3) 0.8087(3) 0.0648(15) Uani 1 1 d . . . . .
H13 H 0.1757 0.5440 0.8085 0.078 Uiso 1 1 calc R U . . .
C25 C 0.2112(4) 0.4349(4) 0.5497(3) 0.0637(15) Uani 1 1 d . . . . .
H25 H 0.2212 0.4755 0.5145 0.076 Uiso 1 1 calc R U . . .
C26 C 0.4055(4) 0.8341(4) 0.5747(3) 0.0632(15) Uani 1 1 d . . . . .
C19 C 0.0260(4) 0.5381(3) 0.6303(3) 0.0631(14) Uani 1 1 d . . . . .
H19 H 0.0401 0.4951 0.5986 0.076 Uiso 1 1 calc R U . . .
C6 C 0.1968(4) 0.7903(3) 0.6400(3) 0.0622(15) Uani 1 1 d . . . . .
H6 H 0.2491 0.7902 0.6721 0.075 Uiso 1 1 calc R U . . .
C21 C 0.1934(4) 0.3950(4) 0.6759(3) 0.0683(16) Uani 1 1 d . . . . .
H21 H 0.1914 0.4086 0.7262 0.082 Uiso 1 1 calc R U . . .
C12 C 0.2891(5) 0.5579(4) 0.8747(3) 0.0743(17) Uani 1 1 d . . . . .
H12 H 0.2629 0.5483 0.9190 0.089 Uiso 1 1 calc R U . . .
C18 C -0.0625(4) 0.5555(4) 0.6397(3) 0.0720(16) Uani 1 1 d . . . . .
H18 H -0.1077 0.5237 0.6150 0.086 Uiso 1 1 calc R U . . .
C9 C 0.3651(4) 0.5862(4) 0.7452(3) 0.0732(17) Uani 1 1 d . . . . .
H9 H 0.3915 0.5964 0.7011 0.088 Uiso 1 1 calc R U . . .
C16 C -0.0176(4) 0.6655(4) 0.7239(3) 0.0702(16) Uani 1 1 d . . . . .
H16 H -0.0327 0.7079 0.7558 0.084 Uiso 1 1 calc R U . . .
C7 C 0.0937(5) 0.6824(4) 0.4656(4) 0.0710(17) Uani 1 1 d . . . . .
C3 C 0.0406(4) 0.7914(4) 0.5471(4) 0.0703(16) Uani 1 1 d . . . . .
H3 H -0.0125 0.7914 0.5160 0.084 Uiso 1 1 calc R U . . .
C32 C 0.2794(4) 0.8317(4) 0.4428(3) 0.0660(15) Uani 1 1 d . . . . .
C5 C 0.1289(5) 0.8463(3) 0.6522(3) 0.0699(16) Uani 1 1 d . . . . .
H5 H 0.1362 0.8841 0.6916 0.084 Uiso 1 1 calc R U . . .
C38 C 0.4367(4) 0.7290(4) 0.4497(3) 0.0725(17) Uani 1 1 d . . . . .
C33 C 0.2227(4) 0.8891(4) 0.4698(3) 0.0696(16) Uani 1 1 d . . . . .
H33 H 0.2216 0.8947 0.5214 0.084 Uiso 1 1 calc R U . . .
C11 C 0.3769(6) 0.5737(4) 0.8780(4) 0.085(2) Uani 1 1 d . . . . .
H11 H 0.4107 0.5750 0.9240 0.102 Uiso 1 1 calc R U . . .
C4 C 0.0513(5) 0.8455(4) 0.6059(4) 0.0836(19) Uani 1 1 d . . . . .
H4 H 0.0054 0.8821 0.6147 0.100 Uiso 1 1 calc R U . . .
C23 C 0.1854(4) 0.2927(4) 0.5787(4) 0.0753(17) Uani 1 1 d . . . . .
H23 H 0.1778 0.2377 0.5635 0.090 Uiso 1 1 calc R U . . .
C22 C 0.1820(4) 0.3136(4) 0.6534(4) 0.0779(18) Uani 1 1 d . . . . .
H22 H 0.1720 0.2726 0.6883 0.094 Uiso 1 1 calc R U . . .
C17 C -0.0836(4) 0.6187(4) 0.6849(4) 0.0776(18) Uani 1 1 d . . . . .
H17 H -0.1435 0.6308 0.6897 0.093 Uiso 1 1 calc R U . . .
C39 C 0.5176(5) 0.7695(5) 0.4525(4) 0.0862(19) Uani 1 1 d . . . . .
H39 H 0.5279 0.8152 0.4838 0.103 Uiso 1 1 calc R U . . .
C27 C 0.4389(4) 0.8037(5) 0.6430(3) 0.0834(19) Uani 1 1 d . . . . .
H27 H 0.4302 0.7478 0.6536 0.100 Uiso 1 1 calc R U . . .
C10 C 0.4171(5) 0.5882(4) 0.8127(4) 0.087(2) Uani 1 1 d . . . . .
H10 H 0.4781 0.5991 0.8142 0.104 Uiso 1 1 calc R U . . .
C24 C 0.1998(4) 0.3530(4) 0.5274(3) 0.0718(16) Uani 1 1 d . . . . .
H24 H 0.2021 0.3389 0.4772 0.086 Uiso 1 1 calc R U . . .
C43 C 0.4213(5) 0.6622(4) 0.4040(3) 0.0796(18) Uani 1 1 d . . . . .
H43 H 0.3664 0.6350 0.4016 0.096 Uiso 1 1 calc R U . . .
C34 C 0.1673(5) 0.9390(4) 0.4234(4) 0.0830(19) Uani 1 1 d . . . . .
H34 H 0.1293 0.9771 0.4434 0.100 Uiso 1 1 calc R U . . .
C31 C 0.4185(5) 0.9189(5) 0.5596(4) 0.093(2) Uani 1 1 d . . . . .
H31 H 0.3946 0.9413 0.5143 0.112 Uiso 1 1 calc R U . . .
C28 C 0.4852(5) 0.8531(7) 0.6967(4) 0.109(3) Uani 1 1 d . . . . .
H28 H 0.5070 0.8313 0.7429 0.130 Uiso 1 1 calc R U . . .
C35 C 0.1691(5) 0.9315(5) 0.3476(4) 0.096(2) Uani 1 1 d . . . . .
H35 H 0.1337 0.9660 0.3156 0.115 Uiso 1 1 calc R U . . .
C41 C 0.5687(6) 0.6742(5) 0.3643(4) 0.094(2) Uani 1 1 d . . . . .
H41 H 0.6139 0.6551 0.3363 0.113 Uiso 1 1 calc R U . . .
C29 C 0.4978(5) 0.9367(7) 0.6791(5) 0.111(3) Uani 1 1 d . . . . .
H29 H 0.5285 0.9712 0.7142 0.133 Uiso 1 1 calc R U . . .
C30 C 0.4660(5) 0.9690(5) 0.6111(6) 0.103(2) Uani 1 1 d . . . . .
H30 H 0.4764 1.0245 0.5999 0.123 Uiso 1 1 calc R U . . .
C40 C 0.5837(5) 0.7429(6) 0.4094(4) 0.102(2) Uani 1 1 d . . . . .
H40 H 0.6378 0.7713 0.4107 0.123 Uiso 1 1 calc R U . . .
C42 C 0.4895(6) 0.6341(5) 0.3600(4) 0.091(2) Uani 1 1 d . . . . .
H42 H 0.4796 0.5884 0.3285 0.110 Uiso 1 1 calc R U . . .
C37 C 0.2800(5) 0.8243(6) 0.3661(4) 0.107(3) Uani 1 1 d . . . . .
H37 H 0.3185 0.7867 0.3462 0.128 Uiso 1 1 calc R U . . .
C36 C 0.2236(6) 0.8726(7) 0.3188(4) 0.122(3) Uani 1 1 d . . . . .
H36 H 0.2224 0.8654 0.2672 0.147 Uiso 1 1 calc R U . . .
F5 F 0.0497(19) 0.619(2) 0.4673(13) 0.156(10) Uani 0.5 1 d . . P . .
F4 F 0.045(2) 0.7125(18) 0.4129(15) 0.142(11) Uani 0.5 1 d . . P . .
F1 F 0.1665(15) 0.6594(18) 0.4368(13) 0.120(9) Uani 0.5 1 d . . P . .
F12 F 0.353(2) 0.4768(10) 0.4305(17) 0.213(11) Uani 0.5 1 d . . P . .
F9 F 0.4581(9) 0.4015(14) 0.3603(13) 0.148(6) Uani 0.5 1 d . . P . .
F11 F 0.4048(11) 0.4424(9) 0.4596(6) 0.106(4) Uani 0.5 1 d . . P . .
F8 F 0.4113(14) 0.4516(12) 0.3240(6) 0.134(6) Uani 0.5 1 d . . P . .
B1 B 0.3823(6) 0.4164(5) 0.3886(5) 0.076(2) Uani 1 1 d . . . . .
F13 F 0.3273(4) 0.3522(4) 0.3820(3) 0.182(3) Uani 1 1 d . . . . .
F10 F 0.4489(11) 0.3804(17) 0.4242(18) 0.227(10) Uani 0.5 1 d . . P . .
F7 F 0.3263(12) 0.4660(9) 0.3570(12) 0.177(7) Uani 0.5 1 d . . 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 P2 2.3687(17) . ?
Ni1 P1 2.3231(19) . ?
Ni1 O1 1.987(4) . ?
Ni1 C1 1.881(5) . ?
P2 C14 1.827(5) . ?
P2 C20 1.814(6) . ?
P2 C8 1.829(5) . ?
P1 C26 1.823(6) . ?
P1 C32 1.835(6) . ?
P1 C38 1.835(6) . ?
O1 H1A 0.8511 . ?
O1 H1B 0.8505 . ?
F2 C7 1.28(2) . ?
F2 F5 1.69(3) . ?
F2 F1 0.51(5) . ?
C14 C15 1.398(7) . ?
C14 C19 1.387(7) . ?
F6 C7 1.42(2) . ?
F6 F5 0.53(3) . ?
F3 C7 1.37(3) . ?
C20 C25 1.392(7) . ?
C20 C21 1.385(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.373(7) . ?
C2 C1 1.382(7) . ?
C2 C7 1.497(8) . ?
C2 C3 1.387(8) . ?
C1 C6 1.410(7) . ?
C8 C13 1.384(7) . ?
C8 C9 1.390(8) . ?
C13 H13 0.9300 . ?
C13 C12 1.361(8) . ?
C25 H25 0.9300 . ?
C25 C24 1.381(8) . ?
C26 C27 1.370(8) . ?
C26 C31 1.406(9) . ?
C19 H19 0.9300 . ?
C19 C18 1.382(8) . ?
C6 H6 0.9300 . ?
C6 C5 1.392(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.375(8) . ?
C12 H12 0.9300 . ?
C12 C11 1.338(9) . ?
C18 H18 0.9300 . ?
C18 C17 1.354(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.383(9) . ?
C7 F5 1.22(3) . ?
C7 F4 1.24(2) . ?
C7 F1 1.30(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.365(9) . ?
C32 C33 1.373(8) . ?
C32 C37 1.379(8) . ?
C5 H5 0.9300 . ?
C5 C4 1.367(9) . ?
C38 C39 1.374(9) . ?
C38 C43 1.357(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.379(8) . ?
C11 H11 0.9300 . ?
C11 C10 1.382(9) . ?
C4 H4 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.385(8) . ?
C23 C24 1.367(8) . ?
C22 H22 0.9300 . ?
C17 H17 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.377(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.385(9) . ?
C10 H10 0.9300 . ?
C24 H24 0.9300 . ?
C43 H43 0.9300 . ?
C43 C42 1.420(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.365(9) . ?
C31 H31 0.9300 . ?
C31 C30 1.375(10) . ?
C28 H28 0.9300 . ?
C28 C29 1.398(11) . ?
C35 H35 0.9300 . ?
C35 C36 1.381(10) . ?
C41 H41 0.9300 . ?
C41 C40 1.376(10) . ?
C41 C42 1.347(10) . ?
C29 H29 0.9300 . ?
C29 C30 1.369(11) . ?
C30 H30 0.9300 . ?
C40 H40 0.9300 . ?
C42 H42 0.9300 . ?
C37 H37 0.9300 . ?
C37 C36 1.382(10) . ?
C36 H36 0.9300 . ?
F12 F11 1.05(3) . ?
F12 B1 1.325(15) . ?
F12 F7 1.35(3) . ?
F9 F8 1.218(19) . ?
F9 B1 1.308(14) . ?
F9 F10 1.21(2) . ?
F11 B1 1.354(13) . ?
F11 F10 1.38(3) . ?
F8 B1 1.392(13) . ?
F8 F7 1.47(2) . ?
B1 F13 1.320(9) . ?
B1 F10 1.276(16) . ?
B1 F7 1.254(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ni1 P2 169.18(6) . . ?
O1 Ni1 P2 90.82(14) . . ?
O1 Ni1 P1 95.31(14) . . ?
C1 Ni1 P2 88.22(16) . . ?
C1 Ni1 P1 85.62(16) . . ?
C1 Ni1 O1 179.0(2) . . ?
C14 P2 Ni1 119.41(16) . . ?
C14 P2 C8 105.5(2) . . ?
C20 P2 Ni1 116.16(19) . . ?
C20 P2 C14 101.5(2) . . ?
C20 P2 C8 104.5(2) . . ?
C8 P2 Ni1 108.42(18) . . ?
C26 P1 Ni1 110.20(19) . . ?
C26 P1 C32 104.5(3) . . ?
C26 P1 C38 103.7(3) . . ?
C32 P1 Ni1 119.5(2) . . ?
C38 P1 Ni1 114.4(2) . . ?
C38 P1 C32 103.0(3) . . ?
Ni1 O1 H1A 125.3 . . ?
Ni1 O1 H1B 125.2 . . ?
H1A O1 H1B 104.4 . . ?
C7 F2 F5 46.2(14) . . ?
F1 F2 C7 81(5) . . ?
F1 F2 F5 120(5) . . ?
C15 C14 P2 121.3(4) . . ?
C19 C14 P2 120.1(4) . . ?
C19 C14 C15 118.4(5) . . ?
F5 F6 C7 57(5) . . ?
C25 C20 P2 119.1(4) . . ?
C21 C20 P2 122.0(4) . . ?
C21 C20 C25 118.5(5) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(5) . . ?
C16 C15 H15 119.6 . . ?
C1 C2 C7 121.7(5) . . ?
C1 C2 C3 121.4(5) . . ?
C3 C2 C7 116.9(5) . . ?
C2 C1 Ni1 123.9(4) . . ?
C2 C1 C6 117.2(5) . . ?
C6 C1 Ni1 118.9(4) . . ?
C13 C8 P2 123.7(4) . . ?
C13 C8 C9 117.9(5) . . ?
C9 C8 P2 118.3(4) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 C8 119.8(6) . . ?
C12 C13 H13 120.1 . . ?
C20 C25 H25 119.7 . . ?
C24 C25 C20 120.5(6) . . ?
C24 C25 H25 119.7 . . ?
C27 C26 P1 119.1(5) . . ?
C27 C26 C31 118.1(6) . . ?
C31 C26 P1 122.8(5) . . ?
C14 C19 H19 119.9 . . ?
C18 C19 C14 120.3(5) . . ?
C18 C19 H19 119.9 . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 121.0(6) . . ?
C5 C6 H6 119.5 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.7(5) . . ?
C22 C21 H21 119.6 . . ?
C13 C12 H12 118.8 . . ?
C11 C12 C13 122.4(6) . . ?
C11 C12 H12 118.8 . . ?
C19 C18 H18 119.9 . . ?
C17 C18 C19 120.3(6) . . ?
C17 C18 H18 119.9 . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.2(6) . . ?
C10 C9 H9 119.4 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.2(6) . . ?
C17 C16 H16 120.4 . . ?
F2 C7 F6 105.0(17) . . ?
F2 C7 F3 106.6(19) . . ?
F2 C7 C2 117.1(9) . . ?
F2 C7 F1 23(2) . . ?
F6 C7 C2 103.7(8) . . ?
F3 C7 F6 110.5(18) . . ?
F3 C7 C2 113.5(13) . . ?
F5 C7 F2 84.8(19) . . ?
F5 C7 F6 21.5(18) . . ?
F5 C7 F3 110.5(18) . . ?
F5 C7 C2 120.6(10) . . ?
F5 C7 F4 94(2) . . ?
F5 C7 F1 104.2(17) . . ?
F4 C7 F2 119(2) . . ?
F4 C7 F6 90.1(17) . . ?
F4 C7 F3 21(3) . . ?
F4 C7 C2 115.4(16) . . ?
F4 C7 F1 106(2) . . ?
F1 C7 F6 125.4(16) . . ?
F1 C7 F3 89(2) . . ?
F1 C7 C2 114.7(12) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(6) . . ?
C4 C3 H3 119.9 . . ?
C33 C32 P1 120.8(4) . . ?
C33 C32 C37 117.9(6) . . ?
C37 C32 P1 121.3(5) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 C6 119.6(6) . . ?
C4 C5 H5 120.2 . . ?
C39 C38 P1 121.3(5) . . ?
C43 C38 P1 118.9(5) . . ?
C43 C38 C39 119.9(6) . . ?
C32 C33 H33 118.8 . . ?
C32 C33 C34 122.5(6) . . ?
C34 C33 H33 118.8 . . ?
C12 C11 H11 120.1 . . ?
C12 C11 C10 119.8(6) . . ?
C10 C11 H11 120.1 . . ?
C3 C4 C5 120.6(6) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C24 C23 C22 120.0(6) . . ?
C21 C22 C23 120.0(6) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C18 C17 C16 121.0(6) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C38 C39 H39 119.6 . . ?
C38 C39 C40 120.7(7) . . ?
C40 C39 H39 119.6 . . ?
C26 C27 H27 118.7 . . ?
C26 C27 C28 122.5(7) . . ?
C28 C27 H27 118.7 . . ?
C9 C10 C11 118.9(7) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.2(5) . . ?
C23 C24 H24 119.9 . . ?
C38 C43 H43 120.2 . . ?
C38 C43 C42 119.7(7) . . ?
C42 C43 H43 120.2 . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 119.0(6) . . ?
C35 C34 H34 120.5 . . ?
C26 C31 H31 119.6 . . ?
C30 C31 C26 120.7(7) . . ?
C30 C31 H31 119.6 . . ?
C27 C28 H28 121.2 . . ?
C27 C28 C29 117.6(8) . . ?
C29 C28 H28 121.2 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.8(6) . . ?
C36 C35 H35 120.1 . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C42 C41 C40 121.0(7) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.5(8) . . ?
C30 C29 H29 119.3 . . ?
C31 C30 H30 120.2 . . ?
C29 C30 C31 119.5(8) . . ?
C29 C30 H30 120.2 . . ?
C39 C40 H40 120.3 . . ?
C41 C40 C39 119.4(8) . . ?
C41 C40 H40 120.3 . . ?
C43 C42 H42 120.3 . . ?
C41 C42 C43 119.4(7) . . ?
C41 C42 H42 120.3 . . ?
C32 C37 H37 119.8 . . ?
C32 C37 C36 120.4(7) . . ?
C36 C37 H37 119.8 . . ?
C35 C36 C37 120.4(7) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
F6 F5 F2 145(6) . . ?
F6 F5 C7 101(7) . . ?
C7 F5 F2 48.9(12) . . ?
F2 F1 C7 76(5) . . ?
F11 F12 B1 68.3(13) . . ?
F11 F12 F7 123.8(18) . . ?
B1 F12 F7 55.8(9) . . ?
F8 F9 B1 66.8(10) . . ?
F10 F9 F8 125.5(18) . . ?
F10 F9 B1 60.7(10) . . ?
F12 F11 B1 65.4(12) . . ?
F12 F11 F10 120.8(16) . . ?
B1 F11 F10 55.6(9) . . ?
F9 F8 B1 59.7(9) . . ?
F9 F8 F7 111.6(13) . . ?
B1 F8 F7 51.9(8) . . ?
F12 B1 F11 46.3(13) . . ?
F12 B1 F8 108.6(13) . . ?
F9 B1 F12 134.2(15) . . ?
F9 B1 F11 105.5(11) . . ?
F9 B1 F8 53.5(10) . . ?
F9 B1 F13 112.4(10) . . ?
F11 B1 F8 125.9(10) . . ?
F13 B1 F12 112.8(12) . . ?
F13 B1 F11 115.2(9) . . ?
F13 B1 F8 118.9(8) . . ?
F10 B1 F12 109.4(17) . . ?
F10 B1 F9 56.0(11) . . ?
F10 B1 F11 63.3(15) . . ?
F10 B1 F8 108.1(13) . . ?
F10 B1 F13 98.3(12) . . ?
F7 B1 F12 63.2(14) . . ?
F7 B1 F9 120.8(15) . . ?
F7 B1 F11 109.2(11) . . ?
F7 B1 F8 67.3(11) . . ?
F7 B1 F13 93.9(10) . . ?
F7 B1 F10 167.6(16) . . ?
F9 F10 F11 109.3(19) . . ?
F9 F10 B1 63.3(10) . . ?
B1 F10 F11 61.1(11) . . ?
F12 F7 F8 102.7(15) . . ?
B1 F7 F12 60.9(11) . . ?
B1 F7 F8 60.8(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 P2 C14 C15 -75.4(4) . . . . ?
Ni1 P2 C14 C19 99.9(4) . . . . ?
Ni1 P2 C20 C25 -25.5(5) . . . . ?
Ni1 P2 C20 C21 161.2(4) . . . . ?
Ni1 P2 C8 C13 151.3(4) . . . . ?
Ni1 P2 C8 C9 -29.0(5) . . . . ?
Ni1 P1 C26 C27 29.5(5) . . . . ?
Ni1 P1 C26 C31 -151.5(5) . . . . ?
Ni1 P1 C32 C33 71.7(5) . . . . ?
Ni1 P1 C32 C37 -105.2(6) . . . . ?
Ni1 P1 C38 C39 -134.1(5) . . . . ?
Ni1 P1 C38 C43 46.0(5) . . . . ?
Ni1 C1 C6 C5 -177.6(4) . . . . ?
P2 Ni1 C1 C2 -90.3(4) . . . . ?
P2 Ni1 C1 C6 87.2(4) . . . . ?
P2 C14 C15 C16 175.3(4) . . . . ?
P2 C14 C19 C18 -175.5(4) . . . . ?
P2 C20 C25 C24 -173.1(5) . . . . ?
P2 C20 C21 C22 172.8(5) . . . . ?
P2 C8 C13 C12 179.3(4) . . . . ?
P2 C8 C9 C10 -179.0(5) . . . . ?
P1 Ni1 C1 C2 98.6(4) . . . . ?
P1 Ni1 C1 C6 -83.9(4) . . . . ?
P1 C26 C27 C28 178.5(5) . . . . ?
P1 C26 C31 C30 -176.9(5) . . . . ?
P1 C32 C33 C34 -177.1(5) . . . . ?
P1 C32 C37 C36 175.8(7) . . . . ?
P1 C38 C39 C40 180.0(5) . . . . ?
P1 C38 C43 C42 -179.3(5) . . . . ?
F2 C7 F5 F6 160(7) . . . . ?
C14 P2 C20 C25 105.6(5) . . . . ?
C14 P2 C20 C21 -67.7(5) . . . . ?
C14 P2 C8 C13 22.3(5) . . . . ?
C14 P2 C8 C9 -158.0(4) . . . . ?
C14 C15 C16 C17 -0.7(8) . . . . ?
C14 C19 C18 C17 1.0(9) . . . . ?
F6 C7 F5 F2 -160(7) . . . . ?
F6 C7 F1 F2 -29(5) . . . . ?
F3 C7 F5 F2 105.9(19) . . . . ?
F3 C7 F5 F6 -94(7) . . . . ?
F3 C7 F1 F2 -143(4) . . . . ?
C20 P2 C14 C15 155.5(4) . . . . ?
C20 P2 C14 C19 -29.3(5) . . . . ?
C20 P2 C8 C13 -84.2(5) . . . . ?
C20 P2 C8 C9 95.4(5) . . . . ?
C20 C25 C24 C23 -0.2(9) . . . . ?
C20 C21 C22 C23 0.4(9) . . . . ?
C15 C14 C19 C18 -0.1(8) . . . . ?
C15 C16 C17 C18 1.6(9) . . . . ?
C2 C1 C6 C5 0.0(8) . . . . ?
C2 C7 F5 F2 -118.5(15) . . . . ?
C2 C7 F5 F6 41(8) . . . . ?
C2 C7 F1 F2 102(4) . . . . ?
C2 C3 C4 C5 0.0(9) . . . . ?
C1 C2 C7 F2 -0.7(17) . . . . ?
C1 C2 C7 F6 114.4(13) . . . . ?
C1 C2 C7 F3 -125.6(17) . . . . ?
C1 C2 C7 F5 100(2) . . . . ?
C1 C2 C7 F4 -148.8(18) . . . . ?
C1 C2 C7 F1 -25.8(16) . . . . ?
C1 C2 C3 C4 1.3(9) . . . . ?
C1 C6 C5 C4 1.3(8) . . . . ?
C8 P2 C14 C15 46.8(4) . . . . ?
C8 P2 C14 C19 -138.0(4) . . . . ?
C8 P2 C20 C25 -144.9(4) . . . . ?
C8 P2 C20 C21 41.8(5) . . . . ?
C8 C13 C12 C11 0.0(9) . . . . ?
C8 C9 C10 C11 -0.6(10) . . . . ?
C13 C8 C9 C10 0.7(9) . . . . ?
C13 C12 C11 C10 0.1(10) . . . . ?
C25 C20 C21 C22 -0.5(9) . . . . ?
C26 P1 C32 C33 -52.1(6) . . . . ?
C26 P1 C32 C37 131.0(6) . . . . ?
C26 P1 C38 C39 -14.1(6) . . . . ?
C26 P1 C38 C43 166.0(5) . . . . ?
C26 C27 C28 C29 -0.4(11) . . . . ?
C26 C31 C30 C29 -2.7(11) . . . . ?
C19 C14 C15 C16 0.0(7) . . . . ?
C19 C18 C17 C16 -1.7(9) . . . . ?
C6 C5 C4 C3 -1.3(9) . . . . ?
C21 C20 C25 C24 0.4(8) . . . . ?
C12 C11 C10 C9 0.2(10) . . . . ?
C9 C8 C13 C12 -0.3(8) . . . . ?
C7 F2 F5 F6 -36(13) . . . . ?
C7 F6 F5 F2 27(10) . . . . ?
C7 C2 C1 Ni1 -5.8(8) . . . . ?
C7 C2 C1 C6 176.7(5) . . . . ?
C7 C2 C3 C4 -176.7(6) . . . . ?
C3 C2 C1 Ni1 176.2(4) . . . . ?
C3 C2 C1 C6 -1.3(8) . . . . ?
C3 C2 C7 F2 177.4(16) . . . . ?
C3 C2 C7 F6 -67.5(13) . . . . ?
C3 C2 C7 F3 52.4(18) . . . . ?
C3 C2 C7 F5 -82(2) . . . . ?
C3 C2 C7 F4 29.3(19) . . . . ?
C3 C2 C7 F1 152.3(15) . . . . ?
C32 P1 C26 C27 159.1(5) . . . . ?
C32 P1 C26 C31 -21.9(6) . . . . ?
C32 P1 C38 C39 94.6(6) . . . . ?
C32 P1 C38 C43 -85.3(5) . . . . ?
C32 C33 C34 C35 -0.4(10) . . . . ?
C32 C37 C36 C35 3.1(14) . . . . ?
C38 P1 C26 C27 -93.4(5) . . . . ?
C38 P1 C26 C31 85.6(6) . . . . ?
C38 P1 C32 C33 -160.2(5) . . . . ?
C38 P1 C32 C37 22.9(7) . . . . ?
C38 C39 C40 C41 -1.3(11) . . . . ?
C38 C43 C42 C41 0.0(10) . . . . ?
C33 C32 C37 C36 -1.2(12) . . . . ?
C33 C34 C35 C36 2.2(11) . . . . ?
C22 C23 C24 C25 0.0(9) . . . . ?
C39 C38 C43 C42 0.7(9) . . . . ?
C27 C26 C31 C30 2.1(10) . . . . ?
C27 C28 C29 C30 -0.1(12) . . . . ?
C24 C23 C22 C21 -0.1(10) . . . . ?
C43 C38 C39 C40 -0.1(10) . . . . ?
C34 C35 C36 C37 -3.6(13) . . . . ?
C31 C26 C27 C28 -0.6(10) . . . . ?
C28 C29 C30 C31 1.7(12) . . . . ?
C40 C41 C42 C43 -1.4(11) . . . . ?
C42 C41 C40 C39 2.1(11) . . . . ?
C37 C32 C33 C34 -0.1(10) . . . . ?
F5 F2 C7 F6 7(2) . . . . ?
F5 F2 C7 F3 -109.9(17) . . . . ?
F5 F2 C7 C2 121.8(16) . . . . ?
F5 F2 C7 F4 -91(2) . . . . ?
F5 F2 C7 F1 -149(5) . . . . ?
F5 F2 F1 C7 26(3) . . . . ?
F5 F6 C7 F2 -21(7) . . . . ?
F5 F6 C7 F3 94(7) . . . . ?
F5 F6 C7 C2 -144(6) . . . . ?
F5 F6 C7 F4 100(7) . . . . ?
F5 F6 C7 F1 -10(7) . . . . ?
F5 C7 F1 F2 -32(5) . . . . ?
F4 C7 F5 F2 119(2) . . . . ?
F4 C7 F5 F6 -81(6) . . . . ?
F4 C7 F1 F2 -130(4) . . . . ?
F1 F2 C7 F6 156(4) . . . . ?
F1 F2 C7 F3 39(5) . . . . ?
F1 F2 C7 C2 -90(4) . . . . ?
F1 F2 C7 F5 149(5) . . . . ?
F1 F2 C7 F4 57(5) . . . . ?
F1 F2 F5 F6 -73(15) . . . . ?
F1 F2 F5 C7 -37(6) . . . . ?
F1 C7 F5 F2 11.9(19) . . . . ?
F1 C7 F5 F6 172(6) . . . . ?
F12 F11 B1 F9 137(2) . . . . ?
F12 F11 B1 F8 81(2) . . . . ?
F12 F11 B1 F13 -98.1(17) . . . . ?
F12 F11 B1 F10 175.2(19) . . . . ?
F12 F11 B1 F7 6(2) . . . . ?
F12 F11 F10 F9 37(3) . . . . ?
F12 F11 F10 B1 -5(2) . . . . ?
F12 B1 F10 F9 -130.8(18) . . . . ?
F12 B1 F10 F11 3.7(14) . . . . ?
F12 B1 F7 F8 126.7(14) . . . . ?
F9 F8 B1 F12 132(2) . . . . ?
F9 F8 B1 F11 82.8(16) . . . . ?
F9 F8 B1 F13 -97.7(13) . . . . ?
F9 F8 B1 F10 13.1(19) . . . . ?
F9 F8 B1 F7 -179.3(13) . . . . ?
F9 F8 F7 F12 46.6(18) . . . . ?
F9 F8 F7 B1 0.7(12) . . . . ?
F9 B1 F10 F11 134.4(17) . . . . ?
F9 B1 F7 F12 -127.4(16) . . . . ?
F9 B1 F7 F8 -0.7(12) . . . . ?
F11 F12 B1 F9 -66(3) . . . . ?
F11 F12 B1 F8 -122.4(16) . . . . ?
F11 F12 B1 F13 103.8(17) . . . . ?
F11 F12 B1 F10 -4.5(18) . . . . ?
F11 F12 B1 F7 -174(2) . . . . ?
F11 F12 F7 F8 -39(3) . . . . ?
F11 F12 F7 B1 7(2) . . . . ?
F11 B1 F10 F9 -134.4(17) . . . . ?
F11 B1 F7 F12 -4.9(18) . . . . ?
F11 B1 F7 F8 121.8(11) . . . . ?
F8 F9 B1 F12 -80(2) . . . . ?
F8 F9 B1 F11 -123.5(12) . . . . ?
F8 F9 B1 F13 110.2(12) . . . . ?
F8 F9 B1 F10 -165(2) . . . . ?
F8 F9 B1 F7 0.8(14) . . . . ?
F8 F9 F10 F11 -24(3) . . . . ?
F8 F9 F10 B1 17(2) . . . . ?
F8 B1 F10 F9 -12.7(18) . . . . ?
F8 B1 F10 F11 121.8(11) . . . . ?
F8 B1 F7 F12 -126.7(14) . . . . ?
B1 F12 F11 F10 4.6(18) . . . . ?
B1 F12 F7 F8 -45.8(10) . . . . ?
B1 F9 F8 F7 -0.6(11) . . . . ?
B1 F9 F10 F11 -41.5(11) . . . . ?
B1 F11 F10 F9 42.5(13) . . . . ?
B1 F8 F7 F12 45.9(11) . . . . ?
F13 B1 F10 F9 111.5(13) . . . . ?
F13 B1 F10 F11 -114.1(10) . . . . ?
F13 B1 F7 F12 113.6(13) . . . . ?
F13 B1 F7 F8 -119.7(8) . . . . ?
F10 F9 F8 B1 -16(2) . . . . ?
F10 F9 F8 F7 -17(3) . . . . ?
F10 F9 B1 F12 85(3) . . . . ?
F10 F9 B1 F11 41.4(19) . . . . ?
F10 F9 B1 F8 165(2) . . . . ?
F10 F9 B1 F13 -84.9(18) . . . . ?
F10 F9 B1 F7 166(2) . . . . ?
F10 F11 B1 F12 -175.2(19) . . . . ?
F10 F11 B1 F9 -37.9(14) . . . . ?
F10 F11 B1 F8 -93.8(17) . . . . ?
F10 F11 B1 F13 86.7(13) . . . . ?
F10 F11 B1 F7 -169.2(16) . . . . ?
F10 B1 F7 F12 -56(8) . . . . ?
F10 B1 F7 F8 71(8) . . . . ?
F7 F12 F11 B1 -6(2) . . . . ?
F7 F12 F11 F10 -2(4) . . . . ?
F7 F12 B1 F9 108(2) . . . . ?
F7 F12 B1 F11 174(2) . . . . ?
F7 F12 B1 F8 51.3(15) . . . . ?
F7 F12 B1 F13 -82.6(14) . . . . ?
F7 F12 B1 F10 169.1(17) . . . . ?
F7 F8 B1 F12 -49.0(17) . . . . ?
F7 F8 B1 F9 179.3(13) . . . . ?
F7 F8 B1 F11 -97.9(15) . . . . ?
F7 F8 B1 F13 81.6(12) . . . . ?
F7 F8 B1 F10 -167.7(18) . . . . ?
F7 B1 F10 F9 -79(8) . . . . ?
F7 B1 F10 F11 55(8) . . . . ?

_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 0.258 0.137 0.342 151.8 41.0 ?
2 0.242 0.637 0.158 151.8 40.4 ?
3 0.758 0.363 0.842 151.8 41.1 ?
4 0.742 0.863 0.658 151.8 40.4 ?

_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 1.348
_oxdiff_exptl_absorpt_empirical_full_min 0.712
####################################################################### 
# 
# 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_npc
_database_code_depnum_ccdc_archive 'CCDC 2220623'
loop_
_audit_author_name
_audit_author_address
'Ana Albeniz'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2022-11-18 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;
_audit_creation_date             2022-09-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H2 F6 Ni2 O2 P2'
_chemical_formula_sum            'C50 H2 F6 Ni2 O2 P2'
_chemical_formula_weight         927.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C42 H34 P2 B F7 Ni'
_chemical_oxdiff_usercomment     YELLOW
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.0312(10)
_cell_length_b                   13.1540(13)
_cell_length_c                   14.7181(6)
_cell_angle_alpha                81.840(5)
_cell_angle_beta                 86.385(5)
_cell_angle_gamma                63.640(9)
_cell_volume                     2237.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4124
_cell_measurement_temperature    298
_cell_measurement_theta_max      23.9240
_cell_measurement_theta_min      3.5860
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.794
_exptl_absorpt_coefficient_mu    0.975
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.079
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.1094
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.828
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19757
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.828
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.666
_diffrn_reflns_theta_min         3.296
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.828
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  11.00   1.00   67.95    --  -10.64 -71.00 143.00   80
  2  ω    -41.00  63.00   1.00   67.95    --  -10.64  71.00 -85.00  104
  3  ω    -84.00  16.00   1.00   67.95    --  -10.64 -57.00   0.00  100
  4  ω     47.00  90.00   1.00   67.95    --   12.20 178.00 -90.00   43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0434514000
_diffrn_orient_matrix_UB_12      -0.0093101000
_diffrn_orient_matrix_UB_13      -0.0337874000
_diffrn_orient_matrix_UB_21      -0.0164852000
_diffrn_orient_matrix_UB_22      -0.0373593000
_diffrn_orient_matrix_UB_23      -0.0187106000
_diffrn_orient_matrix_UB_31      -0.0391211000
_diffrn_orient_matrix_UB_32      0.0468942000
_diffrn_orient_matrix_UB_33      -0.0296407000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5505
_reflns_number_total             10477
_reflns_odcompleteness_completeness 99.33
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         10477
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1539
_refine_ls_R_factor_gt           0.0766
_refine_ls_restrained_S_all      1.036
_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)+(0.0973P)²+1.3127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1771
_refine_ls_wR_factor_ref         0.2273
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_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 0.51596(6) 0.34330(6) 0.64810(4) 0.0406(2) Uani 1 1 d . . . . .
Ni2 Ni 0.68907(6) 0.34698(6) 0.74936(4) 0.0412(2) Uani 1 1 d . . . . .
P1 P 0.48692(13) 0.21527(12) 0.59353(10) 0.0434(4) Uani 1 1 d . . . . .
P2 P 0.81090(13) 0.21611(12) 0.84460(10) 0.0467(4) Uani 1 1 d . . . . .
O1 O 0.5669(4) 0.4503(4) 0.6726(3) 0.0458(10) Uani 1 1 d . . . . .
O2 O 0.6755(4) 0.2495(4) 0.6705(3) 0.0515(11) Uani 1 1 d . . . . .
F6 F 0.8799(5) 0.3938(5) 0.6945(4) 0.1170(18) Uani 1 1 d . . . . .
C1 C 0.3618(5) 0.4536(4) 0.6288(4) 0.0422(13) Uani 1 1 d . . . . .
C14 C 0.5192(5) 0.2248(4) 0.4716(4) 0.0424(13) Uani 1 1 d . . . . .
F2 F 0.2128(5) 0.4417(6) 0.8443(3) 0.140(2) Uani 1 1 d . . . . .
F3 F 0.3452(6) 0.3050(5) 0.7948(3) 0.143(3) Uani 1 1 d . . . . .
C45 C 0.9012(5) 0.0862(5) 0.7924(4) 0.0539(15) Uani 1 1 d . . . . .
C6 C 0.3334(6) 0.5180(5) 0.5414(4) 0.0528(15) Uani 1 1 d . . . . .
C2 C 0.2762(5) 0.4778(5) 0.6953(4) 0.0521(15) Uani 1 1 d . . . . .
C20 C 0.5931(5) 0.0732(5) 0.6411(4) 0.0516(15) Uani 1 1 d . . . . .
C15 C 0.6078(5) 0.2545(5) 0.4440(4) 0.0559(16) Uani 1 1 d . . . . .
C33 C 0.7358(5) 0.1683(5) 0.9370(4) 0.0526(15) Uani 1 1 d . . . . .
C26 C 0.6874(5) 0.4633(5) 0.8132(4) 0.0472(14) Uani 1 1 d . . . . .
C17 C 0.5762(7) 0.2465(5) 0.2864(5) 0.070(2) Uani 1 1 d . . . . .
C25 C 0.6756(6) -0.0012(5) 0.5871(5) 0.0660(18) Uani 1 1 d . . . . .
C27 C 0.7572(6) 0.5173(5) 0.7979(4) 0.0533(15) Uani 1 1 d . . . . .
C5 C 0.2222(6) 0.6026(5) 0.5223(5) 0.0657(19) Uani 1 1 d . . . . .
C19 C 0.4593(5) 0.2041(5) 0.4061(4) 0.0574(16) Uani 1 1 d . . . . .
C8 C 0.3502(5) 0.2058(5) 0.6013(4) 0.0488(14) Uani 1 1 d . . . . .
C39 C 0.9130(6) 0.2437(5) 0.9028(4) 0.0576(16) Uani 1 1 d . . . . .
C31 C 0.6016(6) 0.5010(5) 0.8816(4) 0.0618(17) Uani 1 1 d . . . . .
C16 C 0.6369(6) 0.2661(6) 0.3509(5) 0.0685(19) Uani 1 1 d . . . . .
C4 C 0.1365(6) 0.6235(6) 0.5885(6) 0.077(2) Uani 1 1 d . . . . .
C30 C 0.5918(7) 0.5862(6) 0.9334(5) 0.075(2) Uani 1 1 d . . . . .
C9 C 0.2529(5) 0.3025(5) 0.5632(5) 0.0611(17) Uani 1 1 d . . . . .
C50 C 0.9280(5) 0.1009(6) 0.6997(5) 0.0605(16) Uani 1 1 d . . . . .
F1 F 0.3776(6) 0.4298(7) 0.8321(3) 0.159(3) Uani 1 1 d . . . . .
C28 C 0.7502(7) 0.6019(5) 0.8490(5) 0.0667(19) Uani 1 1 d . . . . .
C3 C 0.1627(6) 0.5622(6) 0.6772(6) 0.075(2) Uani 1 1 d . . . . .
C38 C 0.6294(6) 0.1780(6) 0.9165(5) 0.0653(18) Uani 1 1 d . . . . .
C46 C 0.9413(6) -0.0218(5) 0.8438(5) 0.071(2) Uani 1 1 d . . . . .
C10 C 0.1463(6) 0.2983(7) 0.5695(5) 0.073(2) Uani 1 1 d . . . . .
C18 C 0.4890(7) 0.2166(6) 0.3137(5) 0.071(2) Uani 1 1 d . . . . .
C40 C 0.8751(7) 0.3177(6) 0.9712(5) 0.077(2) Uani 1 1 d . . . . .
C21 C 0.5935(7) 0.0443(6) 0.7364(5) 0.076(2) Uani 1 1 d . . . . .
C32 C 0.8423(7) 0.4931(6) 0.7224(5) 0.0680(18) Uani 1 1 d . . . . .
C34 C 0.7848(7) 0.1197(6) 1.0239(5) 0.078(2) Uani 1 1 d . . . . .
C24 C 0.7632(7) -0.1044(6) 0.6272(7) 0.088(2) Uani 1 1 d . . . . .
F4 F 0.9370(7) 0.4941(9) 0.7450(5) 0.200(4) Uani 1 1 d . . . . .
C23 C 0.7637(8) -0.1308(7) 0.7223(8) 0.093(3) Uani 1 1 d . . . . .
C13 C 0.3426(7) 0.1069(6) 0.6416(4) 0.0649(18) Uani 1 1 d . . . . .
F5 F 0.8072(7) 0.5623(6) 0.6496(4) 0.212(5) Uani 1 1 d . . . . .
C44 C 1.0274(6) 0.2031(6) 0.8737(6) 0.079(2) Uani 1 1 d . . . . .
C7 C 0.3021(7) 0.4150(8) 0.7894(5) 0.078(2) Uani 1 1 d . . . . .
C41 C 0.9539(9) 0.3485(7) 1.0069(5) 0.085(2) Uani 1 1 d . . . . .
C29 C 0.6679(8) 0.6360(7) 0.9177(5) 0.080(2) Uani 1 1 d . . . . .
C36 C 0.6183(9) 0.0860(7) 1.0690(6) 0.093(3) Uani 1 1 d . . . . .
C48 C 1.0445(7) -0.1041(7) 0.7078(7) 0.086(2) Uani 1 1 d . . . . .
C11 C 0.1376(7) 0.2019(8) 0.6115(6) 0.085(2) Uani 1 1 d . . . . .
C35 C 0.7231(10) 0.0792(7) 1.0900(6) 0.099(3) Uani 1 1 d . . . . .
C12 C 0.2357(8) 0.1050(8) 0.6460(5) 0.083(2) Uani 1 1 d . . . . .
C37 C 0.5700(7) 0.1366(7) 0.9814(6) 0.086(2) Uani 1 1 d . . . . .
C47 C 1.0146(7) -0.1177(6) 0.7986(7) 0.090(3) Uani 1 1 d . . . . .
C49 C 1.0009(7) 0.0045(7) 0.6571(6) 0.079(2) Uani 1 1 d . . . . .
C42 C 1.0668(9) 0.3055(8) 0.9782(7) 0.102(3) Uani 1 1 d . . . . .
C22 C 0.6793(9) -0.0599(8) 0.7774(6) 0.094(3) Uani 1 1 d . . . . .
C43 C 1.1057(8) 0.2327(8) 0.9117(7) 0.103(3) Uani 1 1 d . . . . .
H1 H 0.528(6) 0.482(6) 0.701(5) 0.07(3) Uiso 1 1 d . . . . .
H2 H 0.694(7) 0.195(6) 0.686(5) 0.08(3) 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 Ni2 2.8024(10) . ?
Ni1 P1 2.1478(16) . ?
Ni1 O1 1.885(4) . ?
Ni1 O2 1.909(4) . ?
Ni1 C1 1.894(5) . ?
Ni2 P2 2.1489(16) . ?
Ni2 O1 1.879(4) . ?
Ni2 O2 1.917(4) . ?
Ni2 C26 1.898(5) . ?
P1 C14 1.817(6) . ?
P1 C20 1.831(6) . ?
P1 C8 1.836(6) . ?
P2 C45 1.836(6) . ?
P2 C33 1.827(6) . ?
P2 C39 1.816(6) . ?
O1 H1 0.66(7) . ?
O2 H2 0.65(7) . ?
F6 C32 1.293(8) . ?
C1 C6 1.407(8) . ?
C1 C2 1.393(8) . ?
C14 C15 1.395(8) . ?
C14 C19 1.405(8) . ?
F2 C7 1.315(8) . ?
F3 C7 1.291(9) . ?
C45 C50 1.395(9) . ?
C45 C46 1.397(9) . ?
C6 C5 1.395(8) . ?
C2 C3 1.414(9) . ?
C2 C7 1.483(10) . ?
C20 C25 1.387(9) . ?
C20 C21 1.399(9) . ?
C15 C16 1.405(9) . ?
C33 C38 1.384(9) . ?
C33 C34 1.401(9) . ?
C26 C27 1.373(8) . ?
C26 C31 1.420(9) . ?
C17 C16 1.392(10) . ?
C17 C18 1.378(10) . ?
C25 C24 1.406(10) . ?
C27 C28 1.397(8) . ?
C27 C32 1.483(9) . ?
C5 C4 1.392(11) . ?
C19 C18 1.398(10) . ?
C8 C9 1.412(8) . ?
C8 C13 1.393(8) . ?
C39 C40 1.412(9) . ?
C39 C44 1.403(10) . ?
C31 C30 1.399(9) . ?
C4 C3 1.409(11) . ?
C30 C29 1.405(11) . ?
C9 C10 1.411(9) . ?
C50 C49 1.408(9) . ?
F1 C7 1.299(9) . ?
C28 C29 1.391(10) . ?
C38 C37 1.394(10) . ?
C46 C47 1.426(10) . ?
C10 C11 1.378(11) . ?
C40 C41 1.412(10) . ?
C21 C22 1.408(10) . ?
C32 F4 1.304(9) . ?
C32 F5 1.266(9) . ?
C34 C35 1.419(12) . ?
C24 C23 1.393(12) . ?
C23 C22 1.389(13) . ?
C13 C12 1.402(10) . ?
C44 C43 1.412(10) . ?
C41 C42 1.383(13) . ?
C36 C35 1.380(13) . ?
C36 C37 1.410(12) . ?
C48 C47 1.377(12) . ?
C48 C49 1.397(11) . ?
C11 C12 1.403(11) . ?
C42 C43 1.381(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ni1 Ni2 136.12(5) . . ?
O1 Ni1 Ni2 41.80(12) . . ?
O1 Ni1 P1 166.20(16) . . ?
O1 Ni1 O2 77.8(2) . . ?
O1 Ni1 C1 94.2(2) . . ?
O2 Ni1 Ni2 43.02(13) . . ?
O2 Ni1 P1 95.18(14) . . ?
C1 Ni1 Ni2 129.81(16) . . ?
C1 Ni1 P1 92.63(16) . . ?
C1 Ni1 O2 172.0(2) . . ?
P2 Ni2 Ni1 130.25(5) . . ?
O1 Ni2 Ni1 41.97(13) . . ?
O1 Ni2 P2 170.73(15) . . ?
O1 Ni2 O2 77.78(19) . . ?
O1 Ni2 C26 93.2(2) . . ?
O2 Ni2 Ni1 42.80(13) . . ?
O2 Ni2 P2 98.00(15) . . ?
C26 Ni2 Ni1 130.02(17) . . ?
C26 Ni2 P2 91.25(16) . . ?
C26 Ni2 O2 170.7(2) . . ?
C14 P1 Ni1 107.46(18) . . ?
C14 P1 C20 104.4(3) . . ?
C14 P1 C8 104.8(3) . . ?
C20 P1 Ni1 109.31(19) . . ?
C20 P1 C8 104.9(3) . . ?
C8 P1 Ni1 124.27(19) . . ?
C45 P2 Ni2 112.4(2) . . ?
C33 P2 Ni2 109.8(2) . . ?
C33 P2 C45 104.2(3) . . ?
C39 P2 Ni2 120.7(2) . . ?
C39 P2 C45 103.5(3) . . ?
C39 P2 C33 104.7(3) . . ?
Ni1 O1 H1 105(7) . . ?
Ni2 O1 Ni1 96.23(19) . . ?
Ni2 O1 H1 104(7) . . ?
Ni1 O2 Ni2 94.2(2) . . ?
Ni1 O2 H2 120(8) . . ?
Ni2 O2 H2 117(7) . . ?
C6 C1 Ni1 117.1(4) . . ?
C2 C1 Ni1 124.8(4) . . ?
C2 C1 C6 118.0(5) . . ?
C15 C14 P1 117.0(4) . . ?
C15 C14 C19 120.0(5) . . ?
C19 C14 P1 123.0(5) . . ?
C50 C45 P2 116.9(5) . . ?
C50 C45 C46 122.1(6) . . ?
C46 C45 P2 121.1(5) . . ?
C5 C6 C1 120.6(6) . . ?
C1 C2 C3 122.4(6) . . ?
C1 C2 C7 120.4(6) . . ?
C3 C2 C7 117.3(6) . . ?
C25 C20 P1 122.4(5) . . ?
C25 C20 C21 120.2(6) . . ?
C21 C20 P1 117.2(5) . . ?
C14 C15 C16 120.8(6) . . ?
C38 C33 P2 117.1(5) . . ?
C38 C33 C34 121.0(6) . . ?
C34 C33 P2 121.9(5) . . ?
C27 C26 Ni2 126.9(5) . . ?
C27 C26 C31 117.0(5) . . ?
C31 C26 Ni2 116.0(5) . . ?
C18 C17 C16 120.5(7) . . ?
C20 C25 C24 120.8(7) . . ?
C26 C27 C28 122.9(6) . . ?
C26 C27 C32 121.8(6) . . ?
C28 C27 C32 115.2(6) . . ?
C4 C5 C6 120.8(6) . . ?
C18 C19 C14 118.4(6) . . ?
C9 C8 P1 117.2(5) . . ?
C13 C8 P1 121.6(5) . . ?
C13 C8 C9 121.2(6) . . ?
C40 C39 P2 120.0(5) . . ?
C44 C39 P2 120.8(5) . . ?
C44 C39 C40 118.8(6) . . ?
C30 C31 C26 121.3(7) . . ?
C17 C16 C15 118.7(7) . . ?
C5 C4 C3 120.0(6) . . ?
C31 C30 C29 119.6(7) . . ?
C10 C9 C8 118.4(6) . . ?
C45 C50 C49 119.2(6) . . ?
C29 C28 C27 119.6(7) . . ?
C4 C3 C2 118.2(7) . . ?
C33 C38 C37 120.5(7) . . ?
C45 C46 C47 117.3(7) . . ?
C11 C10 C9 120.7(7) . . ?
C17 C18 C19 121.6(6) . . ?
C39 C40 C41 118.5(8) . . ?
C20 C21 C22 119.6(8) . . ?
F6 C32 C27 116.8(6) . . ?
F6 C32 F4 101.9(7) . . ?
F4 C32 C27 112.7(6) . . ?
F5 C32 F6 103.6(7) . . ?
F5 C32 C27 114.2(7) . . ?
F5 C32 F4 106.4(8) . . ?
C33 C34 C35 118.1(8) . . ?
C23 C24 C25 118.2(8) . . ?
C22 C23 C24 122.0(8) . . ?
C8 C13 C12 119.0(7) . . ?
C39 C44 C43 121.9(8) . . ?
F2 C7 C2 114.4(7) . . ?
F3 C7 F2 103.7(7) . . ?
F3 C7 C2 115.7(6) . . ?
F3 C7 F1 102.4(8) . . ?
F1 C7 F2 105.5(7) . . ?
F1 C7 C2 113.7(7) . . ?
C42 C41 C40 121.5(8) . . ?
C28 C29 C30 119.4(7) . . ?
C35 C36 C37 119.8(8) . . ?
C47 C48 C49 120.4(7) . . ?
C10 C11 C12 120.2(7) . . ?
C36 C35 C34 121.1(8) . . ?
C11 C12 C13 120.4(7) . . ?
C38 C37 C36 119.5(8) . . ?
C48 C47 C46 121.3(7) . . ?
C48 C49 C50 119.8(8) . . ?
C43 C42 C41 120.9(8) . . ?
C23 C22 C21 119.0(8) . . ?
C42 C43 C44 118.3(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 Ni2 C26 C27 -120.5(5) . . . . ?
Ni1 Ni2 C26 C31 56.8(5) . . . . ?
Ni1 P1 C14 C15 34.3(5) . . . . ?
Ni1 P1 C14 C19 -145.5(4) . . . . ?
Ni1 P1 C20 C25 -114.3(5) . . . . ?
Ni1 P1 C20 C21 61.3(5) . . . . ?
Ni1 P1 C8 C9 57.7(5) . . . . ?
Ni1 P1 C8 C13 -123.3(5) . . . . ?
Ni1 C1 C6 C5 -178.6(4) . . . . ?
Ni1 C1 C2 C3 179.2(5) . . . . ?
Ni1 C1 C2 C7 -0.4(9) . . . . ?
Ni2 Ni1 C1 C6 106.6(4) . . . . ?
Ni2 Ni1 C1 C2 -71.4(5) . . . . ?
Ni2 P2 C45 C50 33.0(5) . . . . ?
Ni2 P2 C45 C46 -147.3(5) . . . . ?
Ni2 P2 C33 C38 27.6(5) . . . . ?
Ni2 P2 C33 C34 -154.8(5) . . . . ?
Ni2 P2 C39 C40 70.5(6) . . . . ?
Ni2 P2 C39 C44 -102.2(6) . . . . ?
Ni2 C26 C27 C28 -179.6(5) . . . . ?
Ni2 C26 C27 C32 3.3(8) . . . . ?
Ni2 C26 C31 C30 179.9(5) . . . . ?
P1 Ni1 O1 Ni2 -88.9(6) . . . . ?
P1 Ni1 C1 C6 -85.6(4) . . . . ?
P1 Ni1 C1 C2 96.5(5) . . . . ?
P1 C14 C15 C16 -178.7(5) . . . . ?
P1 C14 C19 C18 178.4(5) . . . . ?
P1 C20 C25 C24 173.2(5) . . . . ?
P1 C20 C21 C22 -174.7(6) . . . . ?
P1 C8 C9 C10 -178.9(5) . . . . ?
P1 C8 C13 C12 179.6(5) . . . . ?
P2 Ni2 C26 C27 89.9(5) . . . . ?
P2 Ni2 C26 C31 -92.7(4) . . . . ?
P2 C45 C50 C49 177.4(5) . . . . ?
P2 C45 C46 C47 -177.6(5) . . . . ?
P2 C33 C38 C37 175.8(5) . . . . ?
P2 C33 C34 C35 -176.5(6) . . . . ?
P2 C39 C40 C41 -172.3(5) . . . . ?
P2 C39 C44 C43 173.7(6) . . . . ?
O1 Ni1 C1 C6 82.4(4) . . . . ?
O1 Ni1 C1 C2 -95.5(5) . . . . ?
O1 Ni2 C26 C27 -98.2(5) . . . . ?
O1 Ni2 C26 C31 79.1(4) . . . . ?
O2 Ni1 O1 Ni2 -28.3(2) . . . . ?
O2 Ni2 O1 Ni1 28.1(2) . . . . ?
C1 Ni1 O1 Ni2 151.8(2) . . . . ?
C1 C6 C5 C4 -1.5(9) . . . . ?
C1 C2 C3 C4 -0.1(10) . . . . ?
C1 C2 C7 F2 -176.8(7) . . . . ?
C1 C2 C7 F3 -56.3(10) . . . . ?
C1 C2 C7 F1 61.9(10) . . . . ?
C14 P1 C20 C25 0.4(6) . . . . ?
C14 P1 C20 C21 176.1(5) . . . . ?
C14 P1 C8 C9 -66.1(5) . . . . ?
C14 P1 C8 C13 112.9(5) . . . . ?
C14 C15 C16 C17 -0.5(9) . . . . ?
C14 C19 C18 C17 1.1(10) . . . . ?
C45 P2 C33 C38 -93.0(5) . . . . ?
C45 P2 C33 C34 84.6(6) . . . . ?
C45 P2 C39 C40 -162.7(5) . . . . ?
C45 P2 C39 C44 24.6(6) . . . . ?
C45 C50 C49 C48 0.5(11) . . . . ?
C45 C46 C47 C48 0.0(12) . . . . ?
C6 C1 C2 C3 1.3(9) . . . . ?
C6 C1 C2 C7 -178.3(6) . . . . ?
C6 C5 C4 C3 2.8(10) . . . . ?
C2 C1 C6 C5 -0.5(8) . . . . ?
C20 P1 C14 C15 -81.8(5) . . . . ?
C20 P1 C14 C19 98.5(5) . . . . ?
C20 P1 C8 C9 -175.8(5) . . . . ?
C20 P1 C8 C13 3.2(6) . . . . ?
C20 C25 C24 C23 1.1(11) . . . . ?
C20 C21 C22 C23 1.6(12) . . . . ?
C15 C14 C19 C18 -1.4(9) . . . . ?
C33 P2 C45 C50 151.9(5) . . . . ?
C33 P2 C45 C46 -28.5(6) . . . . ?
C33 P2 C39 C40 -53.8(6) . . . . ?
C33 P2 C39 C44 133.5(6) . . . . ?
C33 C38 C37 C36 0.9(11) . . . . ?
C33 C34 C35 C36 0.8(12) . . . . ?
C26 Ni2 O1 Ni1 -154.2(3) . . . . ?
C26 C27 C28 C29 -1.3(10) . . . . ?
C26 C27 C32 F6 -25.6(10) . . . . ?
C26 C27 C32 F4 -143.0(8) . . . . ?
C26 C27 C32 F5 95.5(9) . . . . ?
C26 C31 C30 C29 0.2(10) . . . . ?
C25 C20 C21 C22 1.0(10) . . . . ?
C25 C24 C23 C22 1.6(13) . . . . ?
C27 C26 C31 C30 -2.5(9) . . . . ?
C27 C28 C29 C30 -1.2(11) . . . . ?
C5 C4 C3 C2 -1.9(10) . . . . ?
C19 C14 C15 C16 1.1(9) . . . . ?
C8 P1 C14 C15 168.2(4) . . . . ?
C8 P1 C14 C19 -11.6(5) . . . . ?
C8 P1 C20 C25 110.4(5) . . . . ?
C8 P1 C20 C21 -74.0(5) . . . . ?
C8 C9 C10 C11 -0.3(10) . . . . ?
C8 C13 C12 C11 -0.9(11) . . . . ?
C39 P2 C45 C50 -98.8(5) . . . . ?
C39 P2 C45 C46 80.8(6) . . . . ?
C39 P2 C33 C38 158.6(5) . . . . ?
C39 P2 C33 C34 -23.8(6) . . . . ?
C39 C40 C41 C42 -1.8(12) . . . . ?
C39 C44 C43 C42 -1.2(14) . . . . ?
C31 C26 C27 C28 3.1(9) . . . . ?
C31 C26 C27 C32 -174.0(6) . . . . ?
C31 C30 C29 C28 1.7(11) . . . . ?
C16 C17 C18 C19 -0.5(10) . . . . ?
C9 C8 C13 C12 -1.5(9) . . . . ?
C9 C10 C11 C12 -2.1(12) . . . . ?
C50 C45 C46 C47 2.0(10) . . . . ?
C28 C27 C32 F6 157.1(7) . . . . ?
C28 C27 C32 F4 39.7(10) . . . . ?
C28 C27 C32 F5 -81.9(9) . . . . ?
C3 C2 C7 F2 3.6(10) . . . . ?
C3 C2 C7 F3 124.1(8) . . . . ?
C3 C2 C7 F1 -117.8(8) . . . . ?
C38 C33 C34 C35 1.0(10) . . . . ?
C46 C45 C50 C49 -2.2(10) . . . . ?
C10 C11 C12 C13 2.7(12) . . . . ?
C18 C17 C16 C15 0.1(10) . . . . ?
C40 C39 C44 C43 0.9(11) . . . . ?
C40 C41 C42 C43 1.5(14) . . . . ?
C21 C20 C25 C24 -2.4(10) . . . . ?
C32 C27 C28 C29 176.0(6) . . . . ?
C34 C33 C38 C37 -1.8(10) . . . . ?
C24 C23 C22 C21 -2.9(13) . . . . ?
C13 C8 C9 C10 2.1(9) . . . . ?
C44 C39 C40 C41 0.6(10) . . . . ?
C7 C2 C3 C4 179.5(7) . . . . ?
C41 C42 C43 C44 0.0(15) . . . . ?
C35 C36 C37 C38 0.8(13) . . . . ?
C37 C36 C35 C34 -1.6(13) . . . . ?
C47 C48 C49 C50 1.4(12) . . . . ?
C49 C48 C47 C46 -1.6(13) . . . . ?

_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 1.198
_oxdiff_exptl_absorpt_empirical_full_min 0.835
####################################################################### 
# 
# 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_23-10-2019
_database_code_depnum_ccdc_archive 'CCDC 2220624'
loop_
_audit_author_name
_audit_author_address
'Ana Albeniz'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2022-11-18 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;
_audit_creation_date             2022-09-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H33 F3 Ni O P S, 2(C H Cl3), B F4'
_chemical_formula_sum            'C34 H35 B Cl6 F7 Ni O P S'
_chemical_formula_weight         937.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H24 B F7 O P S Ni'
_chemical_oxdiff_usercomment     'Yellow block'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   16.7171(6)
_cell_length_b                   14.3676(6)
_cell_length_c                   37.0248(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8892.7(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6618
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.2540
_cell_measurement_theta_min      3.5590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3808
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
20 -2 27 0.3114
-20 1 -28 0.1953
0 20 4 0.1526
-2 -20 -7 0.2003
9 6 -46 0.1593
23 0 14 0.3639
-23 0 -15 0.2002
-12 -9 38 0.1049
23 1 13 0.2561
6 12 40 0.2141

_exptl_crystal_size_max          0.524
_exptl_crystal_size_mid          0.524
_exptl_crystal_size_min          0.319
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
20.0115 -2.0089 27.0076 -0.0092 0.0069 -0.9984
-20.0122 1.0075 -28.0120 -0.0431 -0.0141 1.0039
0.0119 20.0286 4.0787 0.9185 0.3719 0.0516
-2.0132 -20.0280 -7.0804 -0.9289 -0.3726 0.0503
8.9957 6.0072 -46.0024 -0.1600 0.9782 0.1697
23.0106 -0.0065 14.0081 -0.0440 0.2998 -0.9654
-23.0108 0.0066 -15.0087 0.0361 -0.2856 0.9755
-12.0002 -9.0105 37.9864 -0.0163 -0.9938 0.0048
23.0109 0.9949 13.0114 -0.0076 0.3355 -0.9507
6.0176 12.0147 40.0681 0.8092 -0.1815 -0.5637

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.808
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            24643
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.808
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.808
_diffrn_reflns_theta_min         3.267
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.808
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     29.00  90.00   1.00   34.26    --   12.51  19.00  30.00   61
  2  ω    -21.00  26.00   1.00   34.26    --   12.51  19.00  30.00   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0067349000
_diffrn_orient_matrix_UB_12      0.0442488000
_diffrn_orient_matrix_UB_13      0.0079399000
_diffrn_orient_matrix_UB_21      0.0216919000
_diffrn_orient_matrix_UB_22      0.0214531000
_diffrn_orient_matrix_UB_23      -0.0142209000
_diffrn_orient_matrix_UB_31      -0.0358143000
_diffrn_orient_matrix_UB_32      0.0046530000
_diffrn_orient_matrix_UB_33      -0.0100844000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5641
_reflns_number_total             10307
_reflns_odcompleteness_completeness 98.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         10307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1476
_refine_ls_R_factor_gt           0.0896
_refine_ls_restrained_S_all      1.034
_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)+(0.1289P)²+13.3833P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2418
_refine_ls_wR_factor_ref         0.2851
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C32(H32), C33(H33)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b)
2.c Aromatic/amide H refined with riding coordinates:
 C31(H31), C27(H27), C23(H23), C30(H30), C22(H22), C19(H19), C28(H28),
 C15(H15), C18(H18), C6(H6), C20(H20), C29(H29), C5(H5), C24(H24), C17(H17),
 C3(H3), C16(H16), C4(H4), C25(H25)
2.d Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c), C9(H9a,H9b,H9c), C12(H12a,H12b,H12c), C34(H34a,H34b,H34c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.44957(4) 0.95390(5) 0.13900(2) 0.0518(2) Uani 1 1 d . . . . .
P1 P 0.36360(7) 0.99576(10) 0.09692(3) 0.0475(3) Uani 1 1 d . . . . .
S1 S 0.52613(11) 0.90135(15) 0.18296(4) 0.0824(5) Uani 1 1 d . . . . .
O1 O 0.5206(2) 0.9149(3) 0.10029(10) 0.0634(10) Uani 1 1 d . . . . .
C26 C 0.2577(3) 1.0121(4) 0.10678(13) 0.0493(11) Uani 1 1 d . . . . .
C1 C 0.3852(3) 1.0113(4) 0.17460(14) 0.0563(13) Uani 1 1 d . . . . .
C21 C 0.3658(3) 0.9075(4) 0.06180(14) 0.0549(13) Uani 1 1 d . . . . .
C14 C 0.3922(3) 1.1054(4) 0.07587(14) 0.0527(12) Uani 1 1 d . . . . .
C31 C 0.2002(3) 0.9497(4) 0.09542(16) 0.0653(15) Uani 1 1 d . . . . .
H31 H 0.2147 0.8977 0.0820 0.078 Uiso 1 1 calc R U . . .
C8 C 0.5899(3) 0.8876(4) 0.09792(16) 0.0633(15) Uani 1 1 d . . . . .
C27 C 0.2340(3) 1.0890(4) 0.12686(15) 0.0584(13) Uani 1 1 d . . . . .
H27 H 0.2720 1.1321 0.1344 0.070 Uiso 1 1 calc R U . . .
C23 C 0.3676(4) 0.7445(5) 0.04679(19) 0.0740(17) Uani 1 1 d . . . . .
H23 H 0.3694 0.6827 0.0543 0.089 Uiso 1 1 calc R U . . .
C30 C 0.1205(4) 0.9650(5) 0.1042(2) 0.083(2) Uani 1 1 d . . . . .
H30 H 0.0820 0.9226 0.0965 0.100 Uiso 1 1 calc R U . . .
C22 C 0.3642(3) 0.8149(4) 0.07167(16) 0.0630(14) Uani 1 1 d . . . . .
H22 H 0.3606 0.7998 0.0960 0.076 Uiso 1 1 calc R U . . .
C19 C 0.3402(4) 1.1531(4) 0.05317(16) 0.0645(14) Uani 1 1 d . . . . .
H19 H 0.2892 1.1297 0.0487 0.077 Uiso 1 1 calc R U . . .
F3 F 0.3238(4) 0.8317(3) 0.16224(14) 0.147(2) Uani 1 1 d . . . . .
C13 C 0.5503(5) 0.7374(6) 0.1515(2) 0.096(2) Uani 1 1 d . . . . .
H13A H 0.5287 0.7088 0.1728 0.144 Uiso 1 1 calc R U . . .
H13B H 0.5839 0.6936 0.1390 0.144 Uiso 1 1 calc R U . . .
H13C H 0.5073 0.7561 0.1359 0.144 Uiso 1 1 calc R U . . .
C28 C 0.1550(4) 1.1019(5) 0.13566(17) 0.0686(16) Uani 1 1 d . . . . .
H28 H 0.1398 1.1525 0.1497 0.082 Uiso 1 1 calc R U . . .
C15 C 0.4674(4) 1.1404(4) 0.08191(16) 0.0655(15) Uani 1 1 d . . . . .
H15 H 0.5028 1.1079 0.0967 0.079 Uiso 1 1 calc R U . . .
C10 C 0.6407(4) 0.8649(6) 0.12903(19) 0.0793(19) Uani 1 1 d . . . . .
H10A H 0.6673 0.9215 0.1368 0.095 Uiso 1 1 calc R U . . .
H10B H 0.6819 0.8221 0.1210 0.095 Uiso 1 1 calc R U . . .
C18 C 0.3640(4) 1.2348(5) 0.03734(17) 0.0750(17) Uani 1 1 d . . . . .
H18 H 0.3290 1.2667 0.0223 0.090 Uiso 1 1 calc R U . . .
C7 C 0.3011(4) 0.8737(5) 0.19091(17) 0.0715(16) Uani 1 1 d . . . . .
C11 C 0.5990(4) 0.8217(5) 0.16201(18) 0.0752(18) Uani 1 1 d . . . . .
C6 C 0.4035(4) 1.1054(4) 0.18142(17) 0.0717(16) Uani 1 1 d . . . . .
H6 H 0.4441 1.1339 0.1683 0.086 Uiso 1 1 calc R U . . .
C2 C 0.3246(3) 0.9709(4) 0.19506(14) 0.0595(14) Uani 1 1 d . . . . .
F1 F 0.2222(4) 0.8644(5) 0.1873(3) 0.191(3) Uani 1 1 d . . . . .
C20 C 0.3692(5) 0.9285(5) 0.02586(17) 0.081(2) Uani 1 1 d . . . . .
H20 H 0.3718 0.9902 0.0185 0.097 Uiso 1 1 calc R U . . .
F2 F 0.3140(7) 0.8226(4) 0.21749(16) 0.207(4) Uani 1 1 d . . . . .
C29 C 0.0977(4) 1.0394(5) 0.1236(2) 0.0781(18) Uani 1 1 d . . . . .
H29 H 0.0440 1.0490 0.1288 0.094 Uiso 1 1 calc R U . . .
C5 C 0.3631(5) 1.1557(5) 0.2068(2) 0.091(2) Uani 1 1 d . . . . .
H5 H 0.3767 1.2176 0.2109 0.109 Uiso 1 1 calc R U . . .
C24 C 0.3685(5) 0.7661(6) 0.0107(2) 0.096(2) Uani 1 1 d . . . . .
H24 H 0.3688 0.7189 -0.0065 0.115 Uiso 1 1 calc R U . . .
C17 C 0.4394(5) 1.2701(5) 0.0435(2) 0.087(2) Uani 1 1 d . . . . .
H17 H 0.4554 1.3251 0.0324 0.105 Uiso 1 1 calc R U . . .
C3 C 0.2830(4) 1.0239(6) 0.22109(18) 0.085(2) Uani 1 1 d . . . . .
H3 H 0.2424 0.9968 0.2347 0.103 Uiso 1 1 calc R U . . .
C16 C 0.4910(4) 1.2231(5) 0.0664(2) 0.0820(19) Uani 1 1 d . . . . .
H16 H 0.5415 1.2472 0.0712 0.098 Uiso 1 1 calc R U . . .
C9 C 0.6256(5) 0.8781(6) 0.0612(2) 0.097(2) Uani 1 1 d . . . . .
H9A H 0.5843 0.8843 0.0433 0.145 Uiso 1 1 calc R U . . .
H9B H 0.6503 0.8181 0.0590 0.145 Uiso 1 1 calc R U . . .
H9C H 0.6650 0.9259 0.0577 0.145 Uiso 1 1 calc R U . . .
C4 C 0.3029(5) 1.1156(6) 0.22623(19) 0.094(2) Uani 1 1 d . . . . .
H4 H 0.2751 1.1508 0.2431 0.112 Uiso 1 1 calc R U . . .
C12 C 0.6620(5) 0.7965(8) 0.1911(2) 0.116(3) Uani 1 1 d . . . . .
H12A H 0.6909 0.8514 0.1979 0.173 Uiso 1 1 calc R U . . .
H12B H 0.6985 0.7512 0.1815 0.173 Uiso 1 1 calc R U . . .
H12C H 0.6355 0.7712 0.2119 0.173 Uiso 1 1 calc R U . . .
C25 C 0.3687(6) 0.8568(6) 0.00005(18) 0.109(3) Uani 1 1 d . . . . .
H25 H 0.3686 0.8714 -0.0244 0.130 Uiso 1 1 calc R U . . .
Cl2 Cl 0.6601(2) 0.5110(2) 0.00120(9) 0.1583(13) Uani 1 1 d . . . . .
Cl1 Cl 0.5531(2) 0.5992(4) 0.04988(10) 0.1866(16) Uani 1 1 d . . . . .
F7 F 0.6730(5) 1.0773(5) 0.0922(2) 0.187(3) Uani 1 1 d . . . . .
C32 C 0.6381(5) 0.5305(6) 0.0464(2) 0.099(2) Uani 1 1 d . . . . .
H32 H 0.6827 0.5658 0.0568 0.119 Uiso 1 1 calc R U . . .
F6 F 0.7602(7) 1.1254(7) 0.1308(4) 0.306(8) Uani 1 1 d . . . . .
B1 B 0.7056(6) 1.1404(7) 0.1114(4) 0.099(3) Uani 1 1 d . . . . .
F4 F 0.6648(10) 1.1928(17) 0.1254(6) 0.460(17) Uani 1 1 d . . . . .
F5 F 0.7259(15) 1.2019(11) 0.0921(5) 0.428(15) Uani 1 1 d . . . . .
Cl4 Cl 0.5061(3) 1.3436(3) 0.16182(13) 0.2021(18) Uani 1 1 d . . . . .
Cl3 Cl 0.6327(3) 0.4262(2) 0.06912(8) 0.1691(15) Uani 1 1 d . . . . .
Cl5 Cl 0.6150(3) 1.2995(4) 0.21691(11) 0.238(3) Uani 1 1 d . . . . .
Cl6 Cl 0.6474(2) 1.4509(3) 0.16973(12) 0.1815(15) Uani 1 1 d . . . . .
C33 C 0.6049(7) 1.3429(8) 0.1755(3) 0.128(3) Uani 1 1 d . . . . .
H33 H 0.6333 1.3004 0.1592 0.154 Uiso 1 1 calc R U . . .
C34 C 0.5856(7) 0.9966(8) 0.1982(3) 0.153(5) Uani 1 1 d . . . . .
H34A H 0.6014 1.0339 0.1779 0.230 Uiso 1 1 calc R U . . .
H34B H 0.6325 0.9733 0.2102 0.230 Uiso 1 1 calc R U . . .
H34C H 0.5551 1.0338 0.2148 0.230 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 P1 2.2032(14) . ?
Ni1 S1 2.2041(17) . ?
Ni1 O1 1.944(4) . ?
Ni1 C1 1.891(5) . ?
P1 C26 1.823(5) . ?
P1 C21 1.817(5) . ?
P1 C14 1.821(5) . ?
S1 C11 1.842(6) . ?
S1 C34 1.784(10) . ?
O1 C8 1.226(7) . ?
C26 C31 1.381(7) . ?
C26 C27 1.389(7) . ?
C1 C6 1.409(8) . ?
C1 C2 1.392(8) . ?
C21 C22 1.380(8) . ?
C21 C20 1.366(8) . ?
C14 C19 1.391(8) . ?
C14 C15 1.372(8) . ?
C31 H31 0.9300 . ?
C31 C30 1.388(8) . ?
C8 C10 1.468(9) . ?
C8 C9 1.491(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.374(8) . ?
C23 H23 0.9300 . ?
C23 C22 1.369(8) . ?
C23 C24 1.373(10) . ?
C30 H30 0.9300 . ?
C30 C29 1.343(10) . ?
C22 H22 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.371(9) . ?
F3 C7 1.279(7) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C11 1.511(10) . ?
C28 H28 0.9300 . ?
C28 C29 1.386(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.537(10) . ?
C18 H18 0.9300 . ?
C18 C17 1.377(10) . ?
C7 C2 1.459(9) . ?
C7 F1 1.333(9) . ?
C7 F2 1.247(8) . ?
C11 C12 1.550(9) . ?
C6 H6 0.9300 . ?
C6 C5 1.365(9) . ?
C2 C3 1.412(9) . ?
C20 H20 0.9300 . ?
C20 C25 1.405(10) . ?
C29 H29 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.364(11) . ?
C24 H24 0.9300 . ?
C24 C25 1.361(11) . ?
C17 H17 0.9300 . ?
C17 C16 1.385(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(11) . ?
C16 H16 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C4 H4 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C25 H25 0.9300 . ?
Cl2 C32 1.737(9) . ?
Cl1 C32 1.734(9) . ?
F7 B1 1.275(11) . ?
C32 H32 0.9800 . ?
C32 Cl3 1.722(9) . ?
F6 B1 1.182(12) . ?
B1 F4 1.142(13) . ?
B1 F5 1.185(14) . ?
F4 F5 1.61(2) . ?
Cl4 C33 1.728(11) . ?
Cl5 C33 1.664(10) . ?
Cl6 C33 1.720(12) . ?
C33 H33 0.9800 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

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 S1 174.00(8) . . ?
O1 Ni1 P1 87.47(12) . . ?
O1 Ni1 S1 95.22(12) . . ?
C1 Ni1 P1 90.16(16) . . ?
C1 Ni1 S1 87.99(16) . . ?
C1 Ni1 O1 170.9(2) . . ?
C26 P1 Ni1 121.81(16) . . ?
C21 P1 Ni1 107.59(18) . . ?
C21 P1 C26 104.7(2) . . ?
C21 P1 C14 107.0(2) . . ?
C14 P1 Ni1 111.57(18) . . ?
C14 P1 C26 103.2(2) . . ?
C11 S1 Ni1 106.6(2) . . ?
C34 S1 Ni1 107.2(4) . . ?
C34 S1 C11 104.0(4) . . ?
C8 O1 Ni1 136.2(4) . . ?
C31 C26 P1 122.1(4) . . ?
C31 C26 C27 118.8(5) . . ?
C27 C26 P1 119.1(4) . . ?
C6 C1 Ni1 114.8(4) . . ?
C2 C1 Ni1 127.7(4) . . ?
C2 C1 C6 117.4(5) . . ?
C22 C21 P1 118.9(4) . . ?
C20 C21 P1 123.0(5) . . ?
C20 C21 C22 118.2(5) . . ?
C19 C14 P1 121.4(4) . . ?
C15 C14 P1 119.2(4) . . ?
C15 C14 C19 119.4(5) . . ?
C26 C31 H31 120.2 . . ?
C26 C31 C30 119.6(6) . . ?
C30 C31 H31 120.2 . . ?
O1 C8 C10 124.2(5) . . ?
O1 C8 C9 118.2(6) . . ?
C10 C8 C9 117.6(6) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(5) . . ?
C28 C27 H27 119.7 . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.3(7) . . ?
C24 C23 H23 120.4 . . ?
C31 C30 H30 119.2 . . ?
C29 C30 C31 121.5(6) . . ?
C29 C30 H30 119.2 . . ?
C21 C22 H22 118.9 . . ?
C23 C22 C21 122.2(6) . . ?
C23 C22 H22 118.9 . . ?
C14 C19 H19 120.0 . . ?
C18 C19 C14 119.9(6) . . ?
C18 C19 H19 120.0 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(6) . . ?
C29 C28 H28 120.0 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.7(6) . . ?
C16 C15 H15 119.7 . . ?
C8 C10 H10A 108.1 . . ?
C8 C10 H10B 108.1 . . ?
C8 C10 C11 116.8(5) . . ?
H10A C10 H10B 107.3 . . ?
C11 C10 H10A 108.1 . . ?
C11 C10 H10B 108.1 . . ?
C19 C18 H18 119.6 . . ?
C19 C18 C17 120.7(6) . . ?
C17 C18 H18 119.6 . . ?
F3 C7 C2 117.4(5) . . ?
F3 C7 F1 99.3(7) . . ?
F1 C7 C2 111.9(6) . . ?
F2 C7 F3 109.0(7) . . ?
F2 C7 C2 115.7(6) . . ?
F2 C7 F1 101.1(7) . . ?
C13 C11 S1 104.5(5) . . ?
C13 C11 C10 111.3(6) . . ?
C13 C11 C12 111.0(7) . . ?
C10 C11 S1 112.6(5) . . ?
C10 C11 C12 109.8(6) . . ?
C12 C11 S1 107.5(5) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 C1 121.6(7) . . ?
C5 C6 H6 119.2 . . ?
C1 C2 C7 122.5(5) . . ?
C1 C2 C3 120.4(6) . . ?
C3 C2 C7 117.1(6) . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C25 120.0(7) . . ?
C25 C20 H20 120.0 . . ?
C30 C29 C28 119.5(6) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.3(7) . . ?
C4 C5 H5 119.9 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.9(6) . . ?
C25 C24 H24 120.1 . . ?
C18 C17 H17 120.3 . . ?
C18 C17 C16 119.4(6) . . ?
C16 C17 H17 120.3 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.5(7) . . ?
C4 C3 H3 120.2 . . ?
C15 C16 C17 119.8(7) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C4 C3 120.8(7) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.4(7) . . ?
C24 C25 H25 119.8 . . ?
Cl2 C32 H32 107.4 . . ?
Cl1 C32 Cl2 109.7(5) . . ?
Cl1 C32 H32 107.4 . . ?
Cl3 C32 Cl2 109.9(5) . . ?
Cl3 C32 Cl1 114.6(5) . . ?
Cl3 C32 H32 107.4 . . ?
F6 B1 F7 122.7(11) . . ?
F6 B1 F5 106.4(13) . . ?
F4 B1 F7 117.8(14) . . ?
F4 B1 F6 107.8(15) . . ?
F4 B1 F5 87.3(17) . . ?
F5 B1 F7 108.4(13) . . ?
B1 F4 F5 47.5(10) . . ?
B1 F5 F4 45.2(10) . . ?
Cl4 C33 H33 106.6 . . ?
Cl5 C33 Cl4 111.7(7) . . ?
Cl5 C33 Cl6 114.2(7) . . ?
Cl5 C33 H33 106.6 . . ?
Cl6 C33 Cl4 110.7(6) . . ?
Cl6 C33 H33 106.6 . . ?
S1 C34 H34A 109.5 . . ?
S1 C34 H34B 109.5 . . ?
S1 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

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 C26 C31 -107.2(4) . . . . ?
Ni1 P1 C26 C27 71.8(5) . . . . ?
Ni1 P1 C21 C22 45.6(5) . . . . ?
Ni1 P1 C21 C20 -134.2(5) . . . . ?
Ni1 P1 C14 C19 -168.8(4) . . . . ?
Ni1 P1 C14 C15 12.7(5) . . . . ?
Ni1 S1 C11 C13 -71.1(5) . . . . ?
Ni1 S1 C11 C10 49.8(5) . . . . ?
Ni1 S1 C11 C12 170.9(5) . . . . ?
Ni1 O1 C8 C10 8.3(10) . . . . ?
Ni1 O1 C8 C9 -170.9(5) . . . . ?
Ni1 C1 C6 C5 -178.9(5) . . . . ?
Ni1 C1 C2 C7 -1.0(8) . . . . ?
Ni1 C1 C2 C3 179.0(4) . . . . ?
P1 Ni1 C1 C6 -90.3(4) . . . . ?
P1 Ni1 C1 C2 91.6(5) . . . . ?
P1 C26 C31 C30 179.0(5) . . . . ?
P1 C26 C27 C28 -178.1(5) . . . . ?
P1 C21 C22 C23 -178.4(5) . . . . ?
P1 C21 C20 C25 -178.4(6) . . . . ?
P1 C14 C19 C18 -179.1(5) . . . . ?
P1 C14 C15 C16 179.9(5) . . . . ?
S1 Ni1 C1 C6 95.4(4) . . . . ?
S1 Ni1 C1 C2 -82.7(5) . . . . ?
O1 C8 C10 C11 34.3(10) . . . . ?
C26 P1 C21 C22 -85.3(5) . . . . ?
C26 P1 C21 C20 94.9(6) . . . . ?
C26 P1 C14 C19 -36.3(5) . . . . ?
C26 P1 C14 C15 145.2(4) . . . . ?
C26 C31 C30 C29 0.1(11) . . . . ?
C26 C27 C28 C29 -1.9(9) . . . . ?
C1 C6 C5 C4 -0.5(11) . . . . ?
C1 C2 C3 C4 -0.3(10) . . . . ?
C21 P1 C26 C31 14.8(5) . . . . ?
C21 P1 C26 C27 -166.2(4) . . . . ?
C21 P1 C14 C19 73.8(5) . . . . ?
C21 P1 C14 C15 -104.7(5) . . . . ?
C21 C20 C25 C24 -2.9(13) . . . . ?
C14 P1 C26 C31 126.7(5) . . . . ?
C14 P1 C26 C27 -54.4(5) . . . . ?
C14 P1 C21 C22 165.6(4) . . . . ?
C14 P1 C21 C20 -14.2(6) . . . . ?
C14 C19 C18 C17 0.3(10) . . . . ?
C14 C15 C16 C17 -2.0(10) . . . . ?
C31 C26 C27 C28 0.9(8) . . . . ?
C31 C30 C29 C28 -1.1(12) . . . . ?
C8 C10 C11 S1 -63.9(8) . . . . ?
C8 C10 C11 C13 53.1(8) . . . . ?
C8 C10 C11 C12 176.4(7) . . . . ?
C27 C26 C31 C30 0.0(9) . . . . ?
C27 C28 C29 C30 2.0(11) . . . . ?
C23 C24 C25 C20 0.8(14) . . . . ?
C22 C21 C20 C25 1.7(10) . . . . ?
C22 C23 C24 C25 2.3(12) . . . . ?
C19 C14 C15 C16 1.4(9) . . . . ?
C19 C18 C17 C16 -0.9(11) . . . . ?
F3 C7 C2 C1 -16.5(10) . . . . ?
F3 C7 C2 C3 163.5(7) . . . . ?
C15 C14 C19 C18 -0.5(9) . . . . ?
C18 C17 C16 C15 1.7(11) . . . . ?
C7 C2 C3 C4 179.7(6) . . . . ?
C6 C1 C2 C7 -179.0(6) . . . . ?
C6 C1 C2 C3 1.0(8) . . . . ?
C6 C5 C4 C3 1.2(12) . . . . ?
C2 C1 C6 C5 -0.6(9) . . . . ?
C2 C3 C4 C5 -0.8(11) . . . . ?
F1 C7 C2 C1 -130.3(7) . . . . ?
F1 C7 C2 C3 49.7(9) . . . . ?
C20 C21 C22 C23 1.5(9) . . . . ?
F2 C7 C2 C1 114.6(8) . . . . ?
F2 C7 C2 C3 -65.4(10) . . . . ?
C24 C23 C22 C21 -3.5(10) . . . . ?
C9 C8 C10 C11 -146.6(7) . . . . ?
F7 B1 F4 F5 -109.4(17) . . . . ?
F7 B1 F5 F4 118.5(14) . . . . ?
F6 B1 F4 F5 106.4(14) . . . . ?
F6 B1 F5 F4 -107.8(16) . . . . ?
C34 S1 C11 C13 175.8(6) . . . . ?
C34 S1 C11 C10 -63.2(6) . . . . ?
C34 S1 C11 C12 57.8(7) . . . . ?

_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 0.000 0.086 0.250 157.9 34.7 ?
2 0.000 -0.086 0.750 157.9 34.4 ?
3 0.150 0.232 0.627 10.6 0.8 ?
4 0.150 0.768 0.127 10.6 0.8 ?
5 0.350 0.268 0.127 10.6 0.8 ?
6 0.500 0.414 0.750 157.9 34.8 ?
7 0.500 0.586 0.250 157.9 34.3 ?
8 0.350 0.732 0.627 10.6 0.8 ?
9 0.650 0.268 0.373 10.6 0.8 ?
10 0.650 0.732 0.873 10.6 0.8 ?
11 0.850 0.232 0.873 10.6 0.8 ?
12 0.850 0.768 0.373 10.6 0.8 ?

_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 1.149
_oxdiff_exptl_absorpt_empirical_full_min 0.921
