# Electronic Supplementary Material (ESI) for ChemComm.
# 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_fd23_68_0m
_database_code_depnum_ccdc_archive 'CCDC 2289253'
loop_
_audit_author_name
_audit_author_address
'Michael Seidl'
;University of Innsbruck
Austria
;
_audit_update_record             
;
2023-08-17 deposited with the CCDC.	2023-09-07 downloaded from the CCDC.
;
_audit_creation_date             2023-08-10
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6811)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C38 H42 N3 Ni O3 P S2), C5 H12'
_chemical_formula_sum            'C81 H96 N6 Ni2 O6 P2 S4'
_chemical_formula_weight         1557.23
_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'
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      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                   13.6213(5)
_cell_length_b                   17.5686(6)
_cell_length_c                   17.6681(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.5820(10)
_cell_angle_gamma                90
_cell_volume                     3931.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9642
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.848
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0736 before and 0.0575 after correction.
The Ratio of minimum to maximum transmission is 0.9416.
The λ/2 correction factor is Not present.
;
_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    1.315
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1644
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3.00 -1.00 0.00 0.0320
2.00 -1.00 1.00 0.0430
-3.00 1.00 0.00 0.0840
2.00 0.00 -3.00 0.0530
1.00 0.00 -1.00 0.0390
-1.00 0.00 1.00 0.0370
3.00 0.00 2.00 0.0490
-3.00 0.00 -2.00 0.1110
-3.00 -2.00 2.00 0.0500
3.00 1.00 0.00 0.0440
2.00 2.00 -3.00 0.0580
3.00 2.00 -2.00 0.0460
1.00 3.00 -1.00 0.0490
-1.00 -2.00 0.00 0.0510
-1.00 -3.00 1.00 0.0580
1.00 1.00 1.00 0.0570
-1.00 0.00 -2.00 0.1200
0.00 1.00 0.00 0.0410
0.00 -3.00 -1.00 0.0380
2.00 -3.00 -3.00 0.0300

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            88253
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.158
_diffrn_reflns_theta_min         1.982
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_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                7331
_reflns_number_total             8721
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         8721
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      1.040
_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)+(0.0417P)²+2.4492P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0927
_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. Uiso/Uaniso restraints and constraints
C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43: within 1.9A with sigma of 0.01 and
sigma for terminal atoms of 0.01 within 1.9A
3. Others
 Fixed Sof: C43(0.5) H43A(0.5) H43B(0.5) H43C(0.5) C42(0.5) H42A(0.5)
 H42B(0.5) C41(0.5) H41A(0.5) H41B(0.5) C40(0.5) H40A(0.5) H40B(0.5) C39(0.5)
 H39A(0.5) H39B(0.5) H39C(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C41(H41A,H41B), C40(H40A,H40B)
4.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C7(H7), C12(H12), C16(H16), C13(H13), C14(H14), C15(H15), C27(H27),
 C23(H23), C25(H25), C24(H24), C26(H26)
4.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C21(H21A,H21B,H21C), C10(H10A,H10B,H10C), C30(H30A,H30B,
 H30C), C4(H4A,H4B,H4C), C29(H29A,H29B,H29C), C33(H33A,H33B,H33C), C31(H31A,
 H31B,H31C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C43(H43A,H43B,H43C),
 C39(H39A,H39B,H39C)
;
_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 0.54837(2) 0.23780(2) 0.93401(2) 0.03287(8) Uani 1 1 d . . . . .
S1 S 0.64601(4) 0.48824(2) 0.53781(3) 0.02702(10) Uani 1 1 d . . . . .
S2 S 0.99614(3) 0.35750(3) 0.79479(3) 0.02834(10) Uani 1 1 d . . . . .
P1 P 0.44456(3) 0.17624(3) 0.81945(3) 0.02665(10) Uani 1 1 d . . . . .
N3 N 0.65691(11) 0.22899(8) 0.76947(9) 0.0233(3) Uani 1 1 d . . . . .
N2 N 0.52963(11) 0.26695(8) 0.65928(9) 0.0250(3) Uani 1 1 d . . . . .
N1 N 0.48054(12) 0.17694(9) 0.73918(9) 0.0288(3) Uani 1 1 d . . . . .
O1 O 0.62482(15) 0.36973(9) 0.86960(13) 0.0588(5) Uani 1 1 d . . . . .
O2 O 0.70214(13) 0.13160(10) 1.04253(11) 0.0554(4) Uani 1 1 d . . . . .
C11 C 0.56365(13) 0.41964(10) 0.38450(10) 0.0242(3) Uani 1 1 d . . . . .
C3 C 0.70010(13) 0.28230(9) 0.73117(10) 0.0233(3) Uani 1 1 d . . . . .
C2 C 0.62065(13) 0.30557(9) 0.66261(10) 0.0236(3) Uani 1 1 d . . . . .
C6 C 0.61956(13) 0.36356(9) 0.60249(10) 0.0239(3) Uani 1 1 d . . . . .
O3 O 0.42887(18) 0.29859(12) 1.02810(13) 0.0718(6) Uani 1 1 d . . . . .
C1 C 0.55032(13) 0.22057(10) 0.72612(10) 0.0242(3) Uani 1 1 d . . . . .
C17 C 0.80944(13) 0.30851(9) 0.76883(10) 0.0237(3) Uani 1 1 d . . . . .
C20 C 0.85766(13) 0.32454(10) 0.85408(10) 0.0250(3) Uani 1 1 d . . . . .
H20 H 0.822233 0.317391 0.890886 0.030 Uiso 1 1 calc R U . . .
C8 C 0.59454(13) 0.41194(10) 0.47328(10) 0.0242(3) Uani 1 1 d . . . . .
C7 C 0.58588(13) 0.34998(10) 0.51718(11) 0.0251(3) Uani 1 1 d . . . . .
H7 H 0.559761 0.302181 0.493006 0.030 Uiso 1 1 calc R U . . .
C9 C 0.65371(13) 0.43683(10) 0.62313(11) 0.0255(3) Uani 1 1 d . . . . .
C12 C 0.50440(14) 0.36237(10) 0.33237(11) 0.0277(4) Uani 1 1 d . . . . .
H12 H 0.484599 0.318299 0.354494 0.033 Uiso 1 1 calc R U . . .
C19 C 0.95876(14) 0.35093(10) 0.87797(11) 0.0254(3) Uani 1 1 d . . . . .
C5 C 0.71908(14) 0.17498(10) 0.83071(11) 0.0285(4) Uani 1 1 d . . . . .
H5A H 0.784709 0.163610 0.822205 0.043 Uiso 1 1 calc R U . . .
H5B H 0.678608 0.127963 0.826207 0.043 Uiso 1 1 calc R U . . .
H5C H 0.735839 0.196973 0.885004 0.043 Uiso 1 1 calc R U . . .
C18 C 0.87626(13) 0.32382(10) 0.72850(10) 0.0256(3) Uani 1 1 d . . . . .
C16 C 0.59092(15) 0.48369(11) 0.34971(12) 0.0311(4) Uani 1 1 d . . . . .
H16 H 0.631238 0.523119 0.383911 0.037 Uiso 1 1 calc R U . . .
C21 C 0.85891(15) 0.31628(12) 0.64007(11) 0.0329(4) Uani 1 1 d . . . . .
H21A H 0.806761 0.276227 0.615658 0.049 Uiso 1 1 calc R U . . .
H21B H 0.925682 0.302991 0.634295 0.049 Uiso 1 1 calc R U . . .
H21C H 0.832936 0.364690 0.612387 0.049 Uiso 1 1 calc R U . . .
C22 C 1.03184(15) 0.37109(10) 0.96029(11) 0.0291(4) Uani 1 1 d . . . . .
C13 C 0.47454(15) 0.36959(11) 0.24883(11) 0.0326(4) Uani 1 1 d . . . . .
H13 H 0.434822 0.330173 0.214234 0.039 Uiso 1 1 calc R U . . .
C10 C 0.69478(15) 0.47354(10) 0.70502(11) 0.0303(4) Uani 1 1 d . . . . .
H10A H 0.772008 0.476042 0.724652 0.045 Uiso 1 1 calc R U . . .
H10B H 0.673334 0.443548 0.743105 0.045 Uiso 1 1 calc R U . . .
H10C H 0.665967 0.525133 0.701078 0.045 Uiso 1 1 calc R U . . .
C14 C 0.50175(16) 0.43332(12) 0.21517(12) 0.0369(4) Uani 1 1 d . . . . .
H14 H 0.480814 0.437959 0.157805 0.044 Uiso 1 1 calc R U . . .
C30 C 0.53389(16) 0.03266(11) 0.84969(14) 0.0383(5) Uani 1 1 d . . . . .
H30A H 0.589969 0.057452 0.894791 0.057 Uiso 1 1 calc R U . . .
H30B H 0.549675 0.036743 0.800023 0.057 Uiso 1 1 calc R U . . .
H30C H 0.529604 -0.021152 0.862764 0.057 Uiso 1 1 calc R U . . .
C28 C 0.42797(15) 0.07173(10) 0.83638(13) 0.0331(4) Uani 1 1 d . . . . .
C4 C 0.42559(14) 0.27623(12) 0.59630(12) 0.0338(4) Uani 1 1 d . . . . .
H4A H 0.414589 0.329837 0.580009 0.051 Uiso 1 1 calc R U . . .
H4B H 0.371612 0.260163 0.617371 0.051 Uiso 1 1 calc R U . . .
H4C H 0.420439 0.244960 0.549056 0.051 Uiso 1 1 calc R U . . .
C15 C 0.56007(17) 0.49053(12) 0.26620(12) 0.0363(4) Uani 1 1 d . . . . .
H15 H 0.578913 0.534683 0.243589 0.044 Uiso 1 1 calc R U . . .
C29 C 0.40211(18) 0.06051(13) 0.91318(15) 0.0449(5) Uani 1 1 d . . . . .
H29A H 0.333176 0.083204 0.904826 0.067 Uiso 1 1 calc R U . . .
H29B H 0.456455 0.085194 0.959522 0.067 Uiso 1 1 calc R U . . .
H29C H 0.400192 0.005984 0.924239 0.067 Uiso 1 1 calc R U . . .
C32 C 0.30855(15) 0.22241(12) 0.77656(14) 0.0375(5) Uani 1 1 d . . . . .
C37 C 0.64338(17) 0.17282(13) 0.99876(13) 0.0405(5) Uani 1 1 d . . . . .
C27 C 0.99316(17) 0.39943(12) 1.01718(12) 0.0381(4) Uani 1 1 d . . . . .
H27 H 0.919456 0.407391 1.002300 0.046 Uiso 1 1 calc R U . . .
C36 C 0.59837(17) 0.31740(12) 0.89577(14) 0.0400(5) Uani 1 1 d . . . . .
C23 C 1.14003(17) 0.36047(13) 0.98357(13) 0.0425(5) Uani 1 1 d . . . . .
H23 H 1.167868 0.341217 0.945353 0.051 Uiso 1 1 calc R U . . .
C33 C 0.33066(18) 0.30792(12) 0.77208(16) 0.0460(5) Uani 1 1 d . . . . .
H33A H 0.263643 0.335405 0.748487 0.069 Uiso 1 1 calc R U . . .
H33B H 0.372546 0.315499 0.737933 0.069 Uiso 1 1 calc R U . . .
H33C H 0.369876 0.327271 0.826973 0.069 Uiso 1 1 calc R U . . .
C31 C 0.34411(17) 0.03253(13) 0.76375(15) 0.0471(5) Uani 1 1 d . . . . .
H31A H 0.348995 -0.022733 0.771856 0.071 Uiso 1 1 calc R U . . .
H31B H 0.355893 0.045274 0.713755 0.071 Uiso 1 1 calc R U . . .
H31C H 0.273815 0.049958 0.759183 0.071 Uiso 1 1 calc R U . . .
C25 C 1.1684(2) 0.40538(14) 1.11754(13) 0.0491(6) Uani 1 1 d . . . . .
H25 H 1.214992 0.417101 1.171234 0.059 Uiso 1 1 calc R U . . .
C34 C 0.24633(18) 0.21197(15) 0.83262(17) 0.0510(6) Uani 1 1 d . . . . .
H34A H 0.292106 0.223440 0.888838 0.076 Uiso 1 1 calc R U . . .
H34B H 0.221512 0.159257 0.829198 0.076 Uiso 1 1 calc R U . . .
H34C H 0.185596 0.246524 0.815658 0.076 Uiso 1 1 calc R U . . .
C35 C 0.24002(16) 0.19493(14) 0.69082(15) 0.0476(6) Uani 1 1 d . . . . .
H35A H 0.185775 0.233114 0.664359 0.071 Uiso 1 1 calc R U . . .
H35B H 0.206080 0.146688 0.694752 0.071 Uiso 1 1 calc R U . . .
H35C H 0.284463 0.187444 0.658634 0.071 Uiso 1 1 calc R U . . .
C24 C 1.20779(18) 0.37768(15) 1.06196(14) 0.0511(6) Uani 1 1 d . . . . .
H24 H 1.281647 0.370251 1.077168 0.061 Uiso 1 1 calc R U . . .
C26 C 1.0616(2) 0.41628(13) 1.09588(13) 0.0460(5) Uani 1 1 d . . . . .
H26 H 1.034499 0.435305 1.134629 0.055 Uiso 1 1 calc R U . . .
C38 C 0.4728(2) 0.27352(13) 0.98980(15) 0.0470(5) Uani 1 1 d . . . . .
C43 C 0.2464(5) 0.5312(3) 0.9559(4) 0.0617(13) Uani 0.5 1 d . U P A -1
H43A H 0.181326 0.505591 0.921594 0.093 Uiso 0.5 1 calc R U P A -1
H43B H 0.246906 0.583355 0.936368 0.093 Uiso 0.5 1 calc R U P A -1
H43C H 0.250031 0.532365 1.012277 0.093 Uiso 0.5 1 calc R U P A -1
C42 C 0.3450(12) 0.4864(6) 0.9516(9) 0.0496(18) Uani 0.5 1 d . U P A -1
H42A H 0.344532 0.434240 0.972679 0.060 Uiso 0.5 1 calc R U P A -1
H42B H 0.337437 0.481985 0.893863 0.060 Uiso 0.5 1 calc R U P A -1
C41 C 0.4477(15) 0.5220(9) 0.9977(10) 0.045(2) Uani 0.5 1 d . U P A -1
H41A H 0.453408 0.529519 1.054738 0.054 Uiso 0.5 1 calc R U P A -1
H41B H 0.450156 0.572818 0.974282 0.054 Uiso 0.5 1 calc R U P A -1
C40 C 0.5407(19) 0.4766(13) 0.9977(13) 0.070(4) Uani 0.5 1 d . U P A -1
H40A H 0.541181 0.476901 0.941828 0.084 Uiso 0.5 1 calc R U P A -1
H40B H 0.530774 0.423215 1.011351 0.084 Uiso 0.5 1 calc R U P A -1
C39 C 0.6492(18) 0.5039(10) 1.0565(12) 0.094(5) Uani 0.5 1 d . U P A -1
H39A H 0.664249 0.554343 1.039680 0.141 Uiso 0.5 1 calc R U P A -1
H39B H 0.703721 0.467936 1.055470 0.141 Uiso 0.5 1 calc R U P A -1
H39C H 0.648873 0.506793 1.111786 0.141 Uiso 0.5 1 calc R U P A -1


_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 2.2717(5) . ?
Ni1 C37 1.788(2) . ?
Ni1 C36 1.793(2) . ?
Ni1 C38 1.781(2) . ?
S1 C8 1.7322(17) . ?
S1 C9 1.7270(18) . ?
S2 C19 1.7272(18) . ?
S2 C18 1.7266(18) . ?
P1 N1 1.6624(16) . ?
P1 C28 1.8871(19) . ?
P1 C32 1.906(2) . ?
N3 C3 1.405(2) . ?
N3 C1 1.378(2) . ?
N3 C5 1.454(2) . ?
N2 C2 1.395(2) . ?
N2 C1 1.376(2) . ?
N2 C4 1.454(2) . ?
N1 C1 1.306(2) . ?
O1 C36 1.145(3) . ?
O2 C37 1.144(3) . ?
C11 C8 1.473(2) . ?
C11 C12 1.402(2) . ?
C11 C16 1.396(2) . ?
C3 C2 1.357(2) . ?
C3 C17 1.464(2) . ?
C2 C6 1.468(2) . ?
C6 C7 1.425(2) . ?
C6 C9 1.372(2) . ?
O3 C38 1.143(3) . ?
C17 C20 1.432(2) . ?
C17 C18 1.373(2) . ?
C20 H20 0.9500 . ?
C20 C19 1.365(2) . ?
C8 C7 1.367(2) . ?
C7 H7 0.9500 . ?
C9 C10 1.492(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(3) . ?
C19 C22 1.472(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C18 C21 1.498(2) . ?
C16 H16 0.9500 . ?
C16 C15 1.383(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.388(3) . ?
C22 C23 1.389(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.388(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C28 1.536(3) . ?
C28 C29 1.535(3) . ?
C28 C31 1.532(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C15 H15 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C32 C33 1.540(3) . ?
C32 C34 1.533(3) . ?
C32 C35 1.536(3) . ?
C27 H27 0.9500 . ?
C27 C26 1.391(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C24 1.370(4) . ?
C25 C26 1.374(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C24 H24 0.9500 . ?
C26 H26 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C42 1.581(14) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C41 1.48(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C40 1.496(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.54(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C37 Ni1 P1 109.44(7) . . ?
C37 Ni1 C36 116.95(10) . . ?
C36 Ni1 P1 103.52(7) . . ?
C38 Ni1 P1 111.32(9) . . ?
C38 Ni1 C37 107.49(11) . . ?
C38 Ni1 C36 108.11(10) . . ?
C9 S1 C8 92.85(8) . . ?
C18 S2 C19 93.04(8) . . ?
N1 P1 Ni1 118.32(6) . . ?
N1 P1 C28 103.44(9) . . ?
N1 P1 C32 101.89(9) . . ?
C28 P1 Ni1 113.18(7) . . ?
C28 P1 C32 108.76(9) . . ?
C32 P1 Ni1 110.31(7) . . ?
C3 N3 C5 124.12(14) . . ?
C1 N3 C3 110.25(14) . . ?
C1 N3 C5 123.36(14) . . ?
C2 N2 C4 125.36(15) . . ?
C1 N2 C2 110.70(14) . . ?
C1 N2 C4 123.89(15) . . ?
C1 N1 P1 128.11(13) . . ?
C12 C11 C8 120.24(16) . . ?
C16 C11 C8 121.64(16) . . ?
C16 C11 C12 118.12(16) . . ?
N3 C3 C17 121.80(15) . . ?
C2 C3 N3 107.04(14) . . ?
C2 C3 C17 130.91(16) . . ?
N2 C2 C6 122.31(15) . . ?
C3 C2 N2 107.20(15) . . ?
C3 C2 C6 130.35(16) . . ?
C7 C6 C2 124.25(15) . . ?
C9 C6 C2 123.15(16) . . ?
C9 C6 C7 112.58(15) . . ?
N2 C1 N3 104.76(14) . . ?
N1 C1 N3 130.65(16) . . ?
N1 C1 N2 124.52(16) . . ?
C20 C17 C3 122.41(15) . . ?
C18 C17 C3 125.69(16) . . ?
C18 C17 C20 111.84(15) . . ?
C17 C20 H20 122.8 . . ?
C19 C20 C17 114.36(16) . . ?
C19 C20 H20 122.8 . . ?
C11 C8 S1 121.18(13) . . ?
C7 C8 S1 109.96(13) . . ?
C7 C8 C11 128.83(16) . . ?
C6 C7 H7 123.0 . . ?
C8 C7 C6 113.93(15) . . ?
C8 C7 H7 123.0 . . ?
C6 C9 S1 110.67(13) . . ?
C6 C9 C10 129.25(16) . . ?
C10 C9 S1 120.07(13) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.45(17) . . ?
C13 C12 H12 119.8 . . ?
C20 C19 S2 109.83(13) . . ?
C20 C19 C22 128.78(17) . . ?
C22 C19 S2 121.39(13) . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C17 C18 S2 110.93(13) . . ?
C17 C18 C21 130.06(16) . . ?
C21 C18 S2 119.01(13) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 120.94(18) . . ?
C15 C16 H16 119.5 . . ?
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 . . ?
C27 C22 C19 120.20(17) . . ?
C27 C22 C23 118.54(18) . . ?
C23 C22 C19 121.23(18) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.87(18) . . ?
C14 C13 H13 119.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.17(18) . . ?
C15 C14 H14 120.4 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
C30 C28 P1 107.38(13) . . ?
C29 C28 P1 110.17(14) . . ?
C29 C28 C30 108.38(17) . . ?
C31 C28 P1 113.61(14) . . ?
C31 C28 C30 107.24(18) . . ?
C31 C28 C29 109.87(18) . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C16 C15 C14 120.44(18) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C33 C32 P1 104.82(14) . . ?
C34 C32 P1 112.31(15) . . ?
C34 C32 C33 108.36(19) . . ?
C34 C32 C35 108.64(18) . . ?
C35 C32 P1 114.06(15) . . ?
C35 C32 C33 108.39(18) . . ?
O2 C37 Ni1 177.1(2) . . ?
C22 C27 H27 119.8 . . ?
C22 C27 C26 120.5(2) . . ?
C26 C27 H27 119.8 . . ?
O1 C36 Ni1 176.3(2) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.7(2) . . ?
C24 C23 H23 119.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(2) . . ?
C26 C25 H25 119.9 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.1(2) . . ?
C25 C24 H24 120.0 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 C27 120.0(2) . . ?
C25 C26 H26 120.0 . . ?
O3 C38 Ni1 176.4(3) . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
C43 C42 H42A 108.7 . . ?
C43 C42 H42B 108.7 . . ?
H42A C42 H42B 107.6 . . ?
C41 C42 C43 114.3(8) . . ?
C41 C42 H42A 108.7 . . ?
C41 C42 H42B 108.7 . . ?
C42 C41 H41A 108.8 . . ?
C42 C41 H41B 108.8 . . ?
C42 C41 C40 113.9(7) . . ?
H41A C41 H41B 107.7 . . ?
C40 C41 H41A 108.8 . . ?
C40 C41 H41B 108.8 . . ?
C41 C40 H40A 108.3 . . ?
C41 C40 H40B 108.3 . . ?
C41 C40 C39 115.9(12) . . ?
H40A C40 H40B 107.4 . . ?
C39 C40 H40A 108.3 . . ?
C39 C40 H40B 108.3 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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 N1 C1 -14.73(19) . . . . ?
Ni1 P1 C28 C30 -71.17(15) . . . . ?
Ni1 P1 C28 C29 46.66(15) . . . . ?
Ni1 P1 C28 C31 170.42(14) . . . . ?
S1 C8 C7 C6 0.50(19) . . . . ?
S2 C19 C22 C27 150.12(16) . . . . ?
S2 C19 C22 C23 -31.6(2) . . . . ?
P1 N1 C1 N3 60.4(3) . . . . ?
P1 N1 C1 N2 -123.24(17) . . . . ?
N3 C3 C2 N2 0.21(19) . . . . ?
N3 C3 C2 C6 176.00(17) . . . . ?
N3 C3 C17 C20 -40.4(2) . . . . ?
N3 C3 C17 C18 142.55(18) . . . . ?
N2 C2 C6 C7 -58.8(2) . . . . ?
N2 C2 C6 C9 122.91(19) . . . . ?
N1 P1 C28 C30 58.09(16) . . . . ?
N1 P1 C28 C29 175.93(14) . . . . ?
N1 P1 C28 C31 -60.31(17) . . . . ?
C11 C8 C7 C6 -177.35(16) . . . . ?
C11 C12 C13 C14 -0.4(3) . . . . ?
C11 C16 C15 C14 -0.5(3) . . . . ?
C3 N3 C1 N2 2.31(18) . . . . ?
C3 N3 C1 N1 179.17(18) . . . . ?
C3 C2 C6 C7 126.0(2) . . . . ?
C3 C2 C6 C9 -52.3(3) . . . . ?
C3 C17 C20 C19 -177.79(16) . . . . ?
C3 C17 C18 S2 177.24(14) . . . . ?
C3 C17 C18 C21 -2.1(3) . . . . ?
C2 N2 C1 N3 -2.19(19) . . . . ?
C2 N2 C1 N1 -179.30(17) . . . . ?
C2 C3 C17 C20 133.0(2) . . . . ?
C2 C3 C17 C18 -44.1(3) . . . . ?
C2 C6 C7 C8 -178.26(16) . . . . ?
C2 C6 C9 S1 177.66(13) . . . . ?
C2 C6 C9 C10 -1.5(3) . . . . ?
C1 N3 C3 C2 -1.61(19) . . . . ?
C1 N3 C3 C17 173.17(15) . . . . ?
C1 N2 C2 C3 1.27(19) . . . . ?
C1 N2 C2 C6 -174.94(15) . . . . ?
C17 C3 C2 N2 -173.92(17) . . . . ?
C17 C3 C2 C6 1.9(3) . . . . ?
C17 C20 C19 S2 0.64(19) . . . . ?
C17 C20 C19 C22 -178.39(17) . . . . ?
C20 C17 C18 S2 -0.10(19) . . . . ?
C20 C17 C18 C21 -179.39(18) . . . . ?
C20 C19 C22 C27 -30.9(3) . . . . ?
C20 C19 C22 C23 147.3(2) . . . . ?
C8 S1 C9 C6 0.96(14) . . . . ?
C8 S1 C9 C10 -179.76(15) . . . . ?
C8 C11 C12 C13 179.55(16) . . . . ?
C8 C11 C16 C15 -179.10(17) . . . . ?
C7 C6 C9 S1 -0.84(19) . . . . ?
C7 C6 C9 C10 179.96(17) . . . . ?
C9 S1 C8 C11 177.22(14) . . . . ?
C9 S1 C8 C7 -0.83(14) . . . . ?
C9 C6 C7 C8 0.2(2) . . . . ?
C12 C11 C8 S1 -168.01(13) . . . . ?
C12 C11 C8 C7 9.6(3) . . . . ?
C12 C11 C16 C15 0.2(3) . . . . ?
C12 C13 C14 C15 0.2(3) . . . . ?
C19 S2 C18 C17 0.39(14) . . . . ?
C19 S2 C18 C21 179.77(15) . . . . ?
C19 C22 C27 C26 177.92(19) . . . . ?
C19 C22 C23 C24 -178.2(2) . . . . ?
C5 N3 C3 C2 161.71(16) . . . . ?
C5 N3 C3 C17 -23.5(2) . . . . ?
C5 N3 C1 N2 -161.16(15) . . . . ?
C5 N3 C1 N1 15.7(3) . . . . ?
C18 S2 C19 C20 -0.58(14) . . . . ?
C18 S2 C19 C22 178.53(15) . . . . ?
C18 C17 C20 C19 -0.4(2) . . . . ?
C16 C11 C8 S1 11.3(2) . . . . ?
C16 C11 C8 C7 -171.08(18) . . . . ?
C16 C11 C12 C13 0.2(3) . . . . ?
C22 C27 C26 C25 0.5(3) . . . . ?
C22 C23 C24 C25 0.1(4) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C28 P1 N1 C1 -140.79(16) . . . . ?
C4 N2 C2 C3 178.70(17) . . . . ?
C4 N2 C2 C6 2.5(3) . . . . ?
C4 N2 C1 N3 -179.67(16) . . . . ?
C4 N2 C1 N1 3.2(3) . . . . ?
C32 P1 N1 C1 106.36(17) . . . . ?
C32 P1 C28 C30 165.85(14) . . . . ?
C32 P1 C28 C29 -76.32(16) . . . . ?
C32 P1 C28 C31 47.44(18) . . . . ?
C27 C22 C23 C24 0.1(3) . . . . ?
C23 C22 C27 C26 -0.4(3) . . . . ?
C24 C25 C26 C27 -0.2(4) . . . . ?
C26 C25 C24 C23 0.0(4) . . . . ?
C43 C42 C41 C40 176.3(7) . . . . ?
C42 C41 C40 C39 -170(2) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems, Cryostream 800'
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
