# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_171225zal-1
_audit_block_doi                 10.5517/ccdc.csd.cc1zsmcr
_database_code_depnum_ccdc_archive 'CCDC 1840915'
_audit_update_record             
;
2018-10-08 deposited with the CCDC.
2018-10-15 downloaded from the CCDC.
;
_audit_creation_date             2018-09-10
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C40 H36 Ni P2 S2, C4 H8 O'
_chemical_formula_sum            'C44 H44 Ni O P2 S2'
_chemical_formula_weight         773.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         NiPSC
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   9.5713(3)
_cell_length_b                   13.7242(5)
_cell_length_c                   14.7211(3)
_cell_angle_alpha                85.898(2)
_cell_angle_beta                 86.077(2)
_cell_angle_gamma                80.810(3)
_cell_volume                     1900.83(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10265
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      76.3160
_cell_measurement_theta_min      4.2630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.814
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.30d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.28
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            17621
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.072
_diffrn_reflns_theta_max         67.072
_diffrn_reflns_theta_min         4.310
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  14.00   1.00    0.10    --   48.45 -20.00 164.00   38
  2  ω     33.00  59.00   1.00    0.10    --   48.45 -20.00 164.00   26
  3  ω     56.00 120.00   1.00    0.10    --   48.45  20.00 -28.00   64
  4  ω    -43.00 -14.00   1.00    0.20    --  -86.25  20.00 -28.00   29
  5  ω   -160.00-134.00   1.00    0.20    --  -86.25 -20.00 164.00   26
  6  ω   -130.00 -77.00   1.00    0.20    --  -86.25 -20.00 164.00   53
  7  ω    104.00 177.00   1.00    0.20    --  107.75  20.00 -28.00   73
  8  ω     38.00 119.00   1.00    0.20    --  107.75 -20.00 164.00   81
  9  ω    -43.00  -8.00   1.00    0.10    --  -48.45  20.00 -28.00   35
 10  ω   -118.00 -36.00   1.00    0.10    --  -48.45 -20.00 164.00   82
 11  ω    -24.00  61.00   1.00    0.10    --   48.45 -37.00  30.00   85
 12  ω    -23.00  14.00   1.00    0.10    --   48.45 -57.00 -60.00   37
 13  ω     18.00  63.00   1.00    0.10    --   48.45 -57.00 -60.00   45
 14  ω   -100.00 -17.00   1.00    0.20    --  -86.25  57.00-180.00   83
 15  ω     49.00 104.00   1.00    0.20    --  107.75 -99.00 150.00   55
 16  ω     35.00 121.00   1.00    0.20    --  107.75 -57.00 -90.00   86
 17  ω     40.00 108.00   1.00    0.20    --  107.75 -99.00  60.00   68
 18  ω     38.00 112.00   1.00    0.20    --  107.75 -37.00  30.00   74
 19  ω     37.00 115.00   1.00    0.20    --  107.75-125.00  60.00   78
 20  ω     40.00 128.00   1.00    0.20    --  107.75 -77.00-150.00   88
 21  ω     96.00 178.00   1.00    0.20    --  107.75  19.00  60.00   82
 22  ω     36.00 109.00   1.00    0.20    --  107.75 -99.00-150.00   73
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0384576000
_diffrn_orient_matrix_UB_12      -0.1051811000
_diffrn_orient_matrix_UB_13      0.0107019000
_diffrn_orient_matrix_UB_21      0.1522369000
_diffrn_orient_matrix_UB_22      -0.0413128000
_diffrn_orient_matrix_UB_23      0.0260634000
_diffrn_orient_matrix_UB_31      -0.0449371000
_diffrn_orient_matrix_UB_32      0.0144755000
_diffrn_orient_matrix_UB_33      0.1012480000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5761
_reflns_number_total             6728
_reflns_odcompleteness_completeness 99.21
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.30d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6728
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.067
_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)+(0.0359P)²+1.2075P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0908
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Others
 Fixed Sof: C0AA(0.5) H0AA(0.5) H0AB(0.5) C1AA(0.5) H1AA(0.5) H1AB(0.5)
 H3AA(0.5) H3AB(0.5) H3AC(0.5) H3AD(0.5) C4AA(0.5) H4AA(0.5) H4AB(0.5)
 C5AA(0.5) H5AA(0.5) H5AB(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C0AA(H0AA,H0AB),
 C1AA(H1AA,H1AB), C2AA(H2AA,H2AB), C3AA(H3AA,H3AB), C3AA(H3AC,H3AD), C4AA(H4AA,
 H4AB), C5AA(H5AA,H5AB)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C37(H37), C38(H38), C39(H39), C40(H40)
;
_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 0.28512(4) 0.36326(2) 0.67166(2) 0.02053(10) Uani 1 1 d . . . . .
S1 S 0.43106(5) 0.47189(4) 0.64963(3) 0.02380(12) Uani 1 1 d . . . . .
S2 S 0.14729(5) 0.43375(4) 0.56478(3) 0.02357(12) Uani 1 1 d . . . . .
P1 P 0.19180(5) 0.39660(4) 0.80368(3) 0.02028(12) Uani 1 1 d . . . . .
P2 P 0.36652(5) 0.22567(4) 0.61644(3) 0.02032(12) Uani 1 1 d . . . . .
C1 C 0.3431(2) 0.56513(16) 0.56808(15) 0.0285(5) Uani 1 1 d . . . . .
H1A H 0.3511 0.6303 0.5867 0.034 Uiso 1 1 calc R . . . .
H1B H 0.3924 0.5575 0.5086 0.034 Uiso 1 1 calc R . . . .
C2 C 0.1871(2) 0.55941(16) 0.55934(16) 0.0280(5) Uani 1 1 d . . . . .
H2A H 0.1580 0.5925 0.5017 0.034 Uiso 1 1 calc R . . . .
H2B H 0.1318 0.5948 0.6078 0.034 Uiso 1 1 calc R . . . .
C3 C 0.4181(2) 0.54075(17) 0.75331(15) 0.0273(5) Uani 1 1 d . . . . .
H3A H 0.4554 0.4959 0.8029 0.033 Uiso 1 1 calc R . . . .
H3B H 0.4778 0.5918 0.7433 0.033 Uiso 1 1 calc R . . . .
C4 C 0.2450(2) 0.38875(16) 0.46037(15) 0.0282(5) Uani 1 1 d . . . . .
H4A H 0.2083 0.4291 0.4079 0.034 Uiso 1 1 calc R . . . .
H4B H 0.3443 0.3945 0.4628 0.034 Uiso 1 1 calc R . . . .
C5 C 0.2712(2) 0.58814(16) 0.78202(14) 0.0246(4) Uani 1 1 d . . . . .
C6 C 0.1620(2) 0.53257(15) 0.81119(13) 0.0224(4) Uani 1 1 d . . . . .
C7 C 0.0294(2) 0.58512(17) 0.83797(14) 0.0271(5) Uani 1 1 d . . . . .
H7 H -0.0438 0.5503 0.8581 0.033 Uiso 1 1 calc R . . . .
C8 C 0.0043(3) 0.68752(17) 0.83524(15) 0.0319(5) Uani 1 1 d . . . . .
H8 H -0.0847 0.7203 0.8537 0.038 Uiso 1 1 calc R . . . .
C9 C 0.1107(3) 0.74099(17) 0.80530(16) 0.0331(5) Uani 1 1 d . . . . .
H9 H 0.0940 0.8097 0.8029 0.040 Uiso 1 1 calc R . . . .
C10 C 0.2428(3) 0.69066(17) 0.77881(15) 0.0301(5) Uani 1 1 d . . . . .
H10 H 0.3145 0.7266 0.7583 0.036 Uiso 1 1 calc R . . . .
C11 C 0.2848(2) 0.35676(16) 0.90877(14) 0.0231(4) Uani 1 1 d . . . . .
C12 C 0.3562(3) 0.26055(18) 0.91838(17) 0.0335(5) Uani 1 1 d . . . . .
H12 H 0.3579 0.2182 0.8716 0.040 Uiso 1 1 calc R . . . .
C13 C 0.4248(3) 0.2273(2) 0.99719(19) 0.0444(6) Uani 1 1 d . . . . .
H13 H 0.4696 0.1620 1.0036 0.053 Uiso 1 1 calc R . . . .
C14 C 0.4274(3) 0.2897(2) 1.06619(18) 0.0441(6) Uani 1 1 d . . . . .
H14 H 0.4749 0.2672 1.1186 0.053 Uiso 1 1 calc R . . . .
C15 C 0.3594(3) 0.3854(2) 1.05674(18) 0.0462(7) Uani 1 1 d . . . . .
H15 H 0.3609 0.4280 1.1028 0.055 Uiso 1 1 calc R . . . .
C16 C 0.2885(3) 0.41864(19) 0.97907(16) 0.0364(6) Uani 1 1 d . . . . .
H16 H 0.2425 0.4836 0.9737 0.044 Uiso 1 1 calc R . . . .
C17 C 0.0119(2) 0.37012(16) 0.83707(15) 0.0245(4) Uani 1 1 d . . . . .
C18 C -0.0873(2) 0.38843(18) 0.77025(16) 0.0320(5) Uani 1 1 d . . . . .
H18 H -0.0584 0.4071 0.7108 0.038 Uiso 1 1 calc R . . . .
C19 C -0.2277(3) 0.3792(2) 0.79108(18) 0.0367(6) Uani 1 1 d . . . . .
H19 H -0.2930 0.3937 0.7462 0.044 Uiso 1 1 calc R . . . .
C20 C -0.2715(3) 0.3486(2) 0.87832(18) 0.0396(6) Uani 1 1 d . . . . .
H20 H -0.3661 0.3430 0.8925 0.047 Uiso 1 1 calc R . . . .
C21 C -0.1740(3) 0.3266(2) 0.94411(18) 0.0398(6) Uani 1 1 d . . . . .
H21 H -0.2024 0.3039 1.0024 0.048 Uiso 1 1 calc R . . . .
C22 C -0.0328(2) 0.33808(17) 0.92394(16) 0.0308(5) Uani 1 1 d . . . . .
H22 H 0.0318 0.3241 0.9693 0.037 Uiso 1 1 calc R . . . .
C23 C 0.3589(2) 0.10885(16) 0.68526(14) 0.0238(4) Uani 1 1 d . . . . .
C24 C 0.2403(3) 0.10306(18) 0.74400(17) 0.0345(5) Uani 1 1 d . . . . .
H24 H 0.1673 0.1566 0.7461 0.041 Uiso 1 1 calc R . . . .
C25 C 0.2295(3) 0.0181(2) 0.79957(19) 0.0434(6) Uani 1 1 d . . . . .
H25 H 0.1486 0.0147 0.8377 0.052 Uiso 1 1 calc R . . . .
C26 C 0.3377(3) -0.06088(18) 0.79853(18) 0.0396(6) Uani 1 1 d . . . . .
H26 H 0.3312 -0.1169 0.8371 0.048 Uiso 1 1 calc R . . . .
C27 C 0.4553(3) -0.05679(18) 0.74032(18) 0.0392(6) Uani 1 1 d . . . . .
H27 H 0.5279 -0.1106 0.7386 0.047 Uiso 1 1 calc R . . . .
C28 C 0.4660(3) 0.02767(17) 0.68403(17) 0.0323(5) Uani 1 1 d . . . . .
H28 H 0.5462 0.0299 0.6449 0.039 Uiso 1 1 calc R . . . .
C29 C 0.5534(2) 0.20578(15) 0.57232(15) 0.0242(4) Uani 1 1 d . . . . .
C30 C 0.6525(2) 0.22841(17) 0.62993(17) 0.0310(5) Uani 1 1 d . . . . .
H30 H 0.6222 0.2518 0.6868 0.037 Uiso 1 1 calc R . . . .
C31 C 0.7956(3) 0.21622(19) 0.60292(19) 0.0388(6) Uani 1 1 d . . . . .
H31 H 0.8607 0.2304 0.6422 0.047 Uiso 1 1 calc R . . . .
C32 C 0.8418(3) 0.18297(18) 0.51778(19) 0.0410(6) Uani 1 1 d . . . . .
H32 H 0.9377 0.1754 0.4995 0.049 Uiso 1 1 calc R . . . .
C33 C 0.7449(3) 0.16124(18) 0.46035(18) 0.0384(6) Uani 1 1 d . . . . .
H33 H 0.7757 0.1393 0.4030 0.046 Uiso 1 1 calc R . . . .
C34 C 0.6014(2) 0.17173(16) 0.48719(16) 0.0299(5) Uani 1 1 d . . . . .
H34 H 0.5373 0.1559 0.4481 0.036 Uiso 1 1 calc R . . . .
C35 C 0.2308(2) 0.28218(16) 0.44993(14) 0.0259(5) Uani 1 1 d . . . . .
C36 C 0.2780(2) 0.20352(16) 0.51323(14) 0.0236(4) Uani 1 1 d . . . . .
C37 C 0.2577(2) 0.10828(16) 0.49567(15) 0.0277(5) Uani 1 1 d . . . . .
H37 H 0.2866 0.0562 0.5376 0.033 Uiso 1 1 calc R . . . .
C38 C 0.1963(2) 0.08885(17) 0.41800(16) 0.0313(5) Uani 1 1 d . . . . .
H38 H 0.1839 0.0247 0.4082 0.038 Uiso 1 1 calc R . . . .
C39 C 0.1534(3) 0.16535(19) 0.35521(16) 0.0347(5) Uani 1 1 d . . . . .
H39 H 0.1138 0.1529 0.3021 0.042 Uiso 1 1 calc R . . . .
C40 C 0.1696(3) 0.26068(18) 0.37176(15) 0.0316(5) Uani 1 1 d . . . . .
H40 H 0.1389 0.3120 0.3296 0.038 Uiso 1 1 calc R . . . .
O1 O 0.9052(3) -0.0456(2) 0.85268(19) 0.0809(8) Uani 1 1 d . . . . .
C0AA C 0.8137(13) -0.0745(8) 0.9166(11) 0.097(5) Uani 0.5 1 d . . P A 1
H0AA H 0.8570 -0.1259 0.9592 0.116 Uiso 0.5 1 calc R . P A 1
H0AB H 0.7318 -0.0942 0.8919 0.116 Uiso 0.5 1 calc R . P A 1
C1AA C 0.777(2) 0.0414(14) 0.9620(9) 0.183(12) Uani 0.5 1 d . . P A 1
H1AA H 0.7084 0.0454 1.0139 0.220 Uiso 0.5 1 calc R . P A 1
H1AB H 0.8602 0.0695 0.9739 0.220 Uiso 0.5 1 calc R . P A 1
C2AA C 0.8366(5) 0.0448(4) 0.8115(3) 0.1052(17) Uani 1 1 d . . . . .
H2AA H 0.8103 0.0347 0.7508 0.126 Uiso 1 1 calc R . . . .
H2AB H 0.8998 0.0939 0.8065 0.126 Uiso 1 1 calc R . . . .
C3AA C 0.7125(6) 0.0778(4) 0.8683(4) 0.1102(17) Uani 1 1 d . . . . .
H3AA H 0.6330 0.0455 0.8569 0.132 Uiso 0.5 1 calc R . P A 1
H3AB H 0.6849 0.1491 0.8626 0.132 Uiso 0.5 1 calc R . P A 1
H3AC H 0.7189 0.1418 0.8905 0.132 Uiso 0.5 1 calc R . P A 2
H3AD H 0.6287 0.0846 0.8334 0.132 Uiso 0.5 1 calc R . P A 2
C4AA C 0.7034(14) 0.0115(8) 0.9384(7) 0.102(5) Uani 0.5 1 d . . P A 2
H4AA H 0.6371 -0.0324 0.9275 0.122 Uiso 0.5 1 calc R . P A 2
H4AB H 0.6725 0.0440 0.9943 0.122 Uiso 0.5 1 calc R . P A 2
C5AA C 0.8672(12) -0.0509(8) 0.9451(7) 0.068(3) Uani 0.5 1 d . . P A 2
H5AA H 0.9262 -0.0181 0.9801 0.081 Uiso 0.5 1 calc R . P A 2
H5AB H 0.8677 -0.1185 0.9696 0.081 Uiso 0.5 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 S1 2.1939(6) . ?
Ni1 S2 2.1933(6) . ?
Ni1 P1 2.1315(6) . ?
Ni1 P2 2.1205(6) . ?
S1 C1 1.834(2) . ?
S1 C3 1.839(2) . ?
S2 C2 1.820(2) . ?
S2 C4 1.836(2) . ?
P1 C6 1.852(2) . ?
P1 C11 1.843(2) . ?
P1 C17 1.843(2) . ?
P2 C23 1.843(2) . ?
P2 C29 1.846(2) . ?
P2 C36 1.856(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.521(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C5 1.499(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C35 1.510(3) . ?
C5 C6 1.416(3) . ?
C5 C10 1.388(3) . ?
C6 C7 1.402(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.386(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.386(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(3) . ?
C11 C16 1.391(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.385(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.379(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.371(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.396(3) . ?
C17 C22 1.385(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.382(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.381(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.375(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.395(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.388(3) . ?
C23 C28 1.389(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.389(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.375(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.374(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.389(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.399(3) . ?
C29 C34 1.391(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.387(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.384(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.377(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.390(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.413(3) . ?
C35 C40 1.397(3) . ?
C36 C37 1.396(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.382(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.378(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.382(4) . ?
C40 H40 0.9300 . ?
O1 C0AA 1.324(12) . ?
O1 C2AA 1.423(5) . ?
O1 C5AA 1.384(11) . ?
C0AA H0AA 0.9700 . ?
C0AA H0AB 0.9700 . ?
C0AA C1AA 1.74(2) . ?
C1AA H1AA 0.9700 . ?
C1AA H1AB 0.9700 . ?
C1AA C3AA 1.566(13) . ?
C2AA H2AA 0.9700 . ?
C2AA H2AB 0.9700 . ?
C2AA C3AA 1.436(6) . ?
C3AA H3AA 0.9700 . ?
C3AA H3AB 0.9700 . ?
C3AA H3AC 0.9700 . ?
C3AA H3AD 0.9700 . ?
C3AA C4AA 1.335(10) . ?
C4AA H4AA 0.9700 . ?
C4AA H4AB 0.9700 . ?
C4AA C5AA 1.668(16) . ?
C5AA H5AA 0.9700 . ?
C5AA H5AB 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Ni1 S1 93.57(2) . . ?
P1 Ni1 S1 101.15(2) . . ?
P1 Ni1 S2 110.90(2) . . ?
P2 Ni1 S1 113.26(2) . . ?
P2 Ni1 S2 101.30(2) . . ?
P2 Ni1 P1 130.73(3) . . ?
C1 S1 Ni1 103.69(7) . . ?
C1 S1 C3 101.82(11) . . ?
C3 S1 Ni1 107.49(7) . . ?
C2 S2 Ni1 100.88(7) . . ?
C2 S2 C4 100.28(10) . . ?
C4 S2 Ni1 102.37(8) . . ?
C6 P1 Ni1 108.53(7) . . ?
C11 P1 Ni1 122.36(7) . . ?
C11 P1 C6 100.72(9) . . ?
C17 P1 Ni1 119.92(7) . . ?
C17 P1 C6 99.93(10) . . ?
C17 P1 C11 101.66(10) . . ?
C23 P2 Ni1 120.50(7) . . ?
C23 P2 C29 100.57(10) . . ?
C23 P2 C36 101.27(10) . . ?
C29 P2 Ni1 117.93(7) . . ?
C29 P2 C36 100.10(10) . . ?
C36 P2 Ni1 113.29(7) . . ?
S1 C1 H1A 108.7 . . ?
S1 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 S1 114.15(15) . . ?
C2 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
S2 C2 H2A 108.8 . . ?
S2 C2 H2B 108.8 . . ?
C1 C2 S2 113.88(15) . . ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
S1 C3 H3A 108.6 . . ?
S1 C3 H3B 108.6 . . ?
H3A C3 H3B 107.5 . . ?
C5 C3 S1 114.84(15) . . ?
C5 C3 H3A 108.6 . . ?
C5 C3 H3B 108.6 . . ?
S2 C4 H4A 109.5 . . ?
S2 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C35 C4 S2 110.70(15) . . ?
C35 C4 H4A 109.5 . . ?
C35 C4 H4B 109.5 . . ?
C6 C5 C3 122.62(19) . . ?
C10 C5 C3 117.8(2) . . ?
C10 C5 C6 119.6(2) . . ?
C5 C6 P1 120.19(16) . . ?
C7 C6 P1 122.15(17) . . ?
C7 C6 C5 117.4(2) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 C6 121.8(2) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.3(2) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 118.9(2) . . ?
C10 C9 H9 120.5 . . ?
C5 C10 H10 119.1 . . ?
C9 C10 C5 121.9(2) . . ?
C9 C10 H10 119.1 . . ?
C12 C11 P1 118.74(17) . . ?
C12 C11 C16 118.0(2) . . ?
C16 C11 P1 123.28(17) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(2) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.8(2) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.3(2) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.3(2) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 H16 119.4 . . ?
C15 C16 C11 121.2(2) . . ?
C15 C16 H16 119.4 . . ?
C18 C17 P1 116.91(16) . . ?
C22 C17 P1 124.86(17) . . ?
C22 C17 C18 118.2(2) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(2) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(2) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.5(2) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(2) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 120.6(2) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 P2 117.72(17) . . ?
C24 C23 C28 118.1(2) . . ?
C28 C23 P2 124.11(17) . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.7(2) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(2) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(2) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.1(2) . . ?
C28 C27 H27 120.0 . . ?
C23 C28 C27 121.0(2) . . ?
C23 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C30 C29 P2 116.18(16) . . ?
C34 C29 P2 125.24(17) . . ?
C34 C29 C30 118.6(2) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.6(2) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.3(2) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.5(2) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.7(2) . . ?
C34 C33 H33 119.6 . . ?
C29 C34 H34 119.8 . . ?
C33 C34 C29 120.3(2) . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C4 124.03(19) . . ?
C40 C35 C4 117.4(2) . . ?
C40 C35 C36 118.5(2) . . ?
C35 C36 P2 120.99(16) . . ?
C37 C36 P2 120.72(17) . . ?
C37 C36 C35 118.3(2) . . ?
C36 C37 H37 118.9 . . ?
C38 C37 C36 122.1(2) . . ?
C38 C37 H37 118.9 . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.5(2) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.6(2) . . ?
C40 C39 H39 120.2 . . ?
C35 C40 H40 119.0 . . ?
C39 C40 C35 122.0(2) . . ?
C39 C40 H40 119.0 . . ?
C0AA O1 C2AA 106.2(6) . . ?
C5AA O1 C2AA 109.7(5) . . ?
O1 C0AA H0AA 113.1 . . ?
O1 C0AA H0AB 113.1 . . ?
O1 C0AA C1AA 93.3(10) . . ?
H0AA C0AA H0AB 110.4 . . ?
C1AA C0AA H0AA 113.1 . . ?
C1AA C0AA H0AB 113.1 . . ?
C0AA C1AA H1AA 114.4 . . ?
C0AA C1AA H1AB 114.4 . . ?
H1AA C1AA H1AB 111.6 . . ?
C3AA C1AA C0AA 85.3(9) . . ?
C3AA C1AA H1AA 114.4 . . ?
C3AA C1AA H1AB 114.4 . . ?
O1 C2AA H2AA 110.2 . . ?
O1 C2AA H2AB 110.2 . . ?
O1 C2AA C3AA 107.6(4) . . ?
H2AA C2AA H2AB 108.5 . . ?
C3AA C2AA H2AA 110.2 . . ?
C3AA C2AA H2AB 110.2 . . ?
C1AA C3AA H3AA 112.4 . . ?
C1AA C3AA H3AB 112.4 . . ?
C2AA C3AA C1AA 96.9(8) . . ?
C2AA C3AA H3AA 112.4 . . ?
C2AA C3AA H3AB 112.4 . . ?
C2AA C3AA H3AC 110.0 . . ?
C2AA C3AA H3AD 110.0 . . ?
H3AA C3AA H3AB 109.9 . . ?
H3AC C3AA H3AD 108.4 . . ?
C4AA C3AA C2AA 108.6(6) . . ?
C4AA C3AA H3AC 110.0 . . ?
C4AA C3AA H3AD 110.0 . . ?
C3AA C4AA H4AA 110.8 . . ?
C3AA C4AA H4AB 110.8 . . ?
C3AA C4AA C5AA 104.8(8) . . ?
H4AA C4AA H4AB 108.9 . . ?
C5AA C4AA H4AA 110.8 . . ?
C5AA C4AA H4AB 110.8 . . ?
O1 C5AA C4AA 97.0(7) . . ?
O1 C5AA H5AA 112.4 . . ?
O1 C5AA H5AB 112.4 . . ?
C4AA C5AA H5AA 112.4 . . ?
C4AA C5AA H5AB 112.4 . . ?
H5AA C5AA H5AB 109.9 . . ?

_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 1.406
_oxdiff_exptl_absorpt_empirical_full_min 0.777
####################################################################### 
# 
# 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_171017zal-2
_audit_block_doi                 10.5517/ccdc.csd.cc1zsmft
_database_code_depnum_ccdc_archive 'CCDC 1840917'
_audit_update_record             
;
2018-10-08 deposited with the CCDC.
2018-10-15 downloaded from the CCDC.
;
_audit_creation_date             2018-09-08
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C43 H41 Ni P1.95 S2, C24 H20 B, 0.05(P)'
_chemical_formula_sum            'C67 H61 B Ni P2 S2'
_chemical_formula_weight         1061.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         NiPSC
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   11.49513(14)
_cell_length_b                   13.94818(14)
_cell_length_c                   17.43870(17)
_cell_angle_alpha                91.9485(8)
_cell_angle_beta                 103.1258(10)
_cell_angle_gamma                97.6660(9)
_cell_volume                     2692.67(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16845
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      76.5870
_cell_measurement_theta_min      3.9350
_shelx_estimated_absorpt_T_max   0.714
_shelx_estimated_absorpt_T_min   0.363
_exptl_absorpt_coefficient_mu    2.122
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.30d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   1.00000
_exptl_transmission_factor_min   0.43128
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28724
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.139
_diffrn_reflns_theta_min         3.991
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -97.00 -49.00   0.50    0.05    --  -48.45 131.00  14.00   96
  2  ω    -83.00 -58.00   0.50    0.05    --  -48.45 138.00-170.00   50
  3  ω   -100.00 -46.00   0.50    0.10    --  -86.25 138.00-170.00  108
  4  ω    -98.00 -22.00   0.50    0.10    --  -86.25 131.00  14.00  152
  5  ω     95.00 176.00   0.50    0.10    --  107.75  19.00  60.00  162
  6  ω     99.00 177.00   0.50    0.10    --  107.75  37.00  90.00  156
  7  ω    109.00 134.00   0.50    0.10    --  107.75 131.00  14.00   50
  8  ω     92.00 178.00   0.50    0.10    --  107.75 125.00 -30.00  172
  9  ω     84.00 171.00   0.50    0.10    --  107.75 138.00-170.00  174
 10  ω    -61.00  24.00   0.50    0.05    --  -48.45  37.00 150.00  170
 11  ω     35.00  60.00   0.50    0.05    --   48.45-131.00 -56.00   50
 12  ω   -118.00 -68.00   0.50    0.05    --  -48.45-138.00 128.00  100
 13  ω   -114.00 -73.00   0.50    0.05    --  -48.45-125.00 150.00   82
 14  ω   -135.00-110.00   0.50    0.10    --  -86.25-138.00 128.00   50
 15  ω   -137.00-112.00   0.50    0.10    --  -86.25-131.00 -56.00   50
 16  ω   -110.00 -75.00   0.50    0.05    --  -48.45-131.00 -56.00   70
 17  ω     35.00 121.00   0.50    0.10    --  107.75 -57.00  90.00  172
 18  ω     37.00 119.00   0.50    0.10    --  107.75 -37.00  60.00  164
 19  ω     36.00 123.00   0.50    0.10    --  107.75 -57.00 -90.00  174
 20  ω     35.00 120.00   0.50    0.10    --  107.75 -37.00-120.00  170
 21  ω     61.00 124.00   0.50    0.10    --  107.75-131.00 -56.00  126
 22  ω     68.00  93.00   0.50    0.05    --   48.45-138.00 128.00   50
 23  ω    102.00 127.00   0.50    0.10    --  107.75-138.00 128.00   50
 24  ω   -120.00 -37.00   0.50    0.05    --  -48.45 -57.00-180.00  166
 25  ω   -155.00-119.00   0.50    0.10    --  -86.25 -57.00   0.00   72
 26  ω   -109.00 -71.00   0.50    0.10    --  -86.25 -57.00   0.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0071440000
_diffrn_orient_matrix_UB_12      -0.0403134000
_diffrn_orient_matrix_UB_13      -0.0845524000
_diffrn_orient_matrix_UB_21      0.0791997000
_diffrn_orient_matrix_UB_22      -0.0767159000
_diffrn_orient_matrix_UB_23      0.0333148000
_diffrn_orient_matrix_UB_31      -0.1141080000
_diffrn_orient_matrix_UB_32      -0.0704618000
_diffrn_orient_matrix_UB_33      0.0025031000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9322
_reflns_number_total             10630
_reflns_odcompleteness_completeness 99.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.30d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         10630
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      1.066
_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)+(0.0706P)²+2.3041P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1462
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: P1(0.95) P0AA(0.05)
 Fixed Uiso: H1A(0.047) H1B(0.047) H2(0.05) H3A(0.053) H3B(0.053) H4A(0.047)
 H4B(0.047) H5A(0.049) H5B(0.049) H6A(0.039) H6B(0.039) H7A(0.037) H7B(0.037)
 H9(0.042) H10(0.047) H11(0.048) H12(0.045) H15(0.044) H16(0.05) H17(0.056)
 H18(0.054) H19(0.048) H21(0.058) H22(0.07) H23(0.059) H24(0.056) H25(0.05)
 H27(0.04) H28(0.046) H29(0.05) H30(0.052) H31(0.043) H33(0.038) H34(0.044)
 H35(0.043) H36(0.044) H37(0.04) H40(0.038) H41(0.044) H42(0.043) H43(0.038)
 H45(0.04) H46(0.053) H47(0.057) H48(0.055) H49(0.044) H50(0.042) H51(0.051)
 H52(0.05) H53(0.047) H54(0.041) H57(0.042) H58(0.045) H59(0.048) H60(0.05)
 H61(0.043) H63(0.04) H64(0.045) H65(0.042) H66(0.043) H67(0.037)
 Fixed X: H1A(0.8598) H1B(0.7975) H2(1.0269) H3A(0.8791) H3B(0.9903)
 H4A(0.4811) H4B(0.5984) H5A(0.6005) H5B(0.5823) H6A(0.6113) H6B(0.5905)
 H7A(0.7683) H7B(0.8807) H9(0.2282) H10(0.1093) H11(0.193) H12(0.3942)
 H15(0.2824) H16(0.2103) H17(0.2918) H18(0.4473) H19(0.5179) H21(0.2561)
 H22(0.1825) H23(0.2804) H24(0.4503) H25(0.5275) H27(0.7198) H28(0.7237)
 H29(0.889) H30(1.0447) H31(1.0384) H33(1.1047) H34(1.2902) H35(1.3094)
 H36(1.143) H37(0.9572) H40(0.7039) H41(0.5454) H42(0.4993) H43(0.6112)
 H45(0.1899) H46(0.2489) H47(0.3387) H48(0.3619) H49(0.3014) H50(0.4422)
 H51(0.6068) H52(0.5871) H53(0.3977) H54(0.2335) H57(0.052) H58(-0.0986) H59(-
 0.1642) H60(-0.074) H61(0.0803) H63(-0.0229) H64(-0.0788) H65(0.06)
 H66(0.2583) H67(0.3141)
 Fixed Y: H1A(0.4638) H1B(0.478) H2(0.5735) H3A(0.6354) H3B(0.7058)
 H4A(0.5293) H4B(0.4841) H5A(0.5228) H5B(0.6296) H6A(0.6084) H6B(0.5109)
 H7A(0.7056) H7B(0.7501) H9(0.6604) H10(0.5174) H11(0.4038) H12(0.4315)
 H15(0.8654) H16(0.8869) H17(0.8145) H18(0.7242) H19(0.7029) H21(0.7475)
 H22(0.8591) H23(1.0173) H24(1.063) H25(0.9514) H27(0.8185) H28(0.9118)
 H29(1.0278) H30(1.0562) H31(0.9673) H33(0.7464) H34(0.8157) H35(0.9631)
 H36(1.0415) H37(0.9733) H40(0.9487) H41(0.9863) H42(0.907) H43(0.7913)
 H45(0.4603) H46(0.6223) H47(0.7205) H48(0.6526) H49(0.4897) H50(0.3998)
 H51(0.3212) H52(0.1538) H53(0.0663) H54(0.1445) H57(0.1699) H58(0.1391)
 H59(0.2651) H60(0.4226) H61(0.4527) H63(0.3028) H64(0.2483) H65(0.1965)
 H66(0.2005) H67(0.2547)
 Fixed Z: H1A(0.7728) H1B(0.6811) H2(0.7607) H3A(0.6231) H3B(0.6816)
 H4A(0.7563) H4B(0.7535) H5A(0.8833) H5B(0.8645) H6A(0.5733) H6B(0.6132)
 H7A(0.9839) H7B(0.9538) H9(0.4505) H10(0.4631) H11(0.5439) H12(0.6061)
 H15(0.4312) H16(0.2986) H17(0.2048) H18(0.2441) H19(0.3756) H21(0.5928)
 H22(0.6622) H23(0.6877) H24(0.6412) H25(0.5741) H27(0.6371) H28(0.5299)
 H29(0.5322) H30(0.6431) H31(0.7529) H33(0.8372) H34(0.9149) H35(0.9845)
 H36(0.9779) H37(0.9004) H40(0.7581) H41(0.8091) H42(0.9146) H43(0.9704)
 H45(0.6887) H46(0.6816) H47(0.7955) H48(0.9165) H49(0.9232) H50(0.8921)
 H51(0.9363) H52(0.9257) H53(0.8735) H54(0.8305) H57(0.8354) H58(0.9019)
 H59(0.9624) H60(0.9564) H61(0.8927) H63(0.6979) H64(0.567) H65(0.5037)
 H66(0.5746) H67(0.705)
;
_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 0.82938(4) 0.65043(3) 0.76145(2) 0.02844(12) Uani 1 1 d . . . . .
S1 S 0.61278(5) 0.64009(4) 0.70463(3) 0.03083(14) Uani 1 1 d . . . . .
S2 S 0.78455(5) 0.61137(4) 0.87546(3) 0.03149(14) Uani 1 1 d . . . . .
P1 P 0.46893(6) 0.75548(5) 0.52007(4) 0.02943(15) Uani 0.95 1 d . . P A 1
P2 P 0.87119(5) 0.80745(4) 0.78905(3) 0.02360(13) Uani 1 1 d . . . . .
C1 C 0.8482(3) 0.50768(18) 0.73068(17) 0.0392(6) Uani 1 1 d . . . . .
H1A H 0.8598 0.4638 0.7728 0.047 Uiso 1 1 calc R . . . .
H1B H 0.7975 0.4780 0.6811 0.047 Uiso 1 1 calc R . . . .
C2 C 0.9468(3) 0.5755(2) 0.72666(18) 0.0415(6) Uani 1 1 d . . . . .
H2 H 1.0269 0.5735 0.7607 0.050 Uiso 1 1 calc R . . . .
C3 C 0.9247(3) 0.6528(2) 0.67692(18) 0.0440(6) Uani 1 1 d . . . . .
H3A H 0.8791 0.6354 0.6231 0.053 Uiso 1 1 calc R . . . .
H3B H 0.9903 0.7058 0.6816 0.053 Uiso 1 1 calc R . . . .
C4 C 0.5684(3) 0.5429(2) 0.76633(16) 0.0389(6) Uani 1 1 d . . . . .
H4A H 0.4811 0.5293 0.7563 0.047 Uiso 1 1 calc R . . . .
H4B H 0.5984 0.4841 0.7535 0.047 Uiso 1 1 calc R . . . .
C5 C 0.6201(3) 0.5752(2) 0.85109(17) 0.0410(6) Uani 1 1 d . . . . .
H5A H 0.6005 0.5228 0.8833 0.049 Uiso 1 1 calc R . . . .
H5B H 0.5823 0.6296 0.8645 0.049 Uiso 1 1 calc R . . . .
C6 C 0.5670(2) 0.57502(19) 0.60815(14) 0.0328(5) Uani 1 1 d . . . . .
H6A H 0.6113 0.6084 0.5733 0.039 Uiso 1 1 calc R . . . .
H6B H 0.5905 0.5109 0.6132 0.039 Uiso 1 1 calc R . . . .
C7 C 0.7963(2) 0.72238(18) 0.93693(14) 0.0310(5) Uani 1 1 d . . . . .
H7A H 0.7683 0.7056 0.9839 0.037 Uiso 1 1 calc R . . . .
H7B H 0.8807 0.7501 0.9538 0.037 Uiso 1 1 calc R . . . .
C8 C 0.3821(2) 0.63587(17) 0.52432(14) 0.0282(5) Uani 1 1 d . . . . .
C9 C 0.2616(2) 0.61507(19) 0.48339(16) 0.0354(5) Uani 1 1 d . . . . .
H9 H 0.2282 0.6604 0.4505 0.042 Uiso 1 1 calc R . . . .
C10 C 0.1900(3) 0.5291(2) 0.49015(17) 0.0392(6) Uani 1 1 d . . . . .
H10 H 0.1093 0.5174 0.4631 0.047 Uiso 1 1 calc R . . . .
C11 C 0.2401(3) 0.46117(19) 0.53752(16) 0.0401(6) Uani 1 1 d . . . . .
H11 H 0.1930 0.4038 0.5439 0.048 Uiso 1 1 calc R . . . .
C12 C 0.3609(3) 0.47882(18) 0.57552(15) 0.0373(6) Uani 1 1 d . . . . .
H12 H 0.3942 0.4315 0.6061 0.045 Uiso 1 1 calc R . . . .
C13 C 0.4344(2) 0.56415(17) 0.56979(13) 0.0280(5) Uani 1 1 d . . . . .
C14 C 0.4065(2) 0.78055(17) 0.41773(15) 0.0318(5) Uani 1 1 d . . . . .
C15 C 0.3150(2) 0.83646(19) 0.39371(17) 0.0367(6) Uani 1 1 d . . . . .
H15 H 0.2824 0.8654 0.4312 0.044 Uiso 1 1 calc R . . . .
C16 C 0.2718(2) 0.8496(2) 0.31426(17) 0.0416(6) Uani 1 1 d . . . . .
H16 H 0.2103 0.8869 0.2986 0.050 Uiso 1 1 calc R . . . .
C17 C 0.3211(3) 0.8066(2) 0.25812(18) 0.0468(7) Uani 1 1 d . . . . .
H17 H 0.2918 0.8145 0.2048 0.056 Uiso 1 1 calc R . . . .
C18 C 0.4137(3) 0.7521(2) 0.28149(18) 0.0451(7) Uani 1 1 d . . . . .
H18 H 0.4473 0.7242 0.2441 0.054 Uiso 1 1 calc R . . . .
C19 C 0.4555(3) 0.73952(19) 0.36022(17) 0.0399(6) Uani 1 1 d . . . . .
H19 H 0.5179 0.7029 0.3756 0.048 Uiso 1 1 calc R . . . .
C20 C 0.4010(2) 0.83668(18) 0.57595(15) 0.0335(5) Uani 1 1 d . . . . .
C21 C 0.2963(3) 0.8106(2) 0.6029(2) 0.0483(7) Uani 1 1 d . . . . .
H21 H 0.2561 0.7475 0.5928 0.058 Uiso 1 1 calc R . . . .
C22 C 0.2519(3) 0.8776(2) 0.6443(2) 0.0587(9) Uani 1 1 d . . . . .
H22 H 0.1825 0.8591 0.6622 0.070 Uiso 1 1 calc R . . . .
C23 C 0.3101(3) 0.9724(2) 0.65942(19) 0.0492(7) Uani 1 1 d . . . . .
H23 H 0.2804 1.0173 0.6877 0.059 Uiso 1 1 calc R . . . .
C24 C 0.4118(3) 0.9992(2) 0.63219(18) 0.0465(7) Uani 1 1 d . . . . .
H24 H 0.4503 1.0630 0.6412 0.056 Uiso 1 1 calc R . . . .
C25 C 0.4577(3) 0.9323(2) 0.59141(17) 0.0416(6) Uani 1 1 d . . . . .
H25 H 0.5275 0.9514 0.5741 0.050 Uiso 1 1 calc R . . . .
C26 C 0.8785(2) 0.88354(17) 0.70652(14) 0.0265(5) Uani 1 1 d . . . . .
C27 C 0.7847(2) 0.86681(18) 0.63898(15) 0.0334(5) Uani 1 1 d . . . . .
H27 H 0.7198 0.8185 0.6371 0.040 Uiso 1 1 calc R . . . .
C28 C 0.7876(3) 0.9220(2) 0.57429(15) 0.0383(6) Uani 1 1 d . . . . .
H28 H 0.7237 0.9118 0.5299 0.046 Uiso 1 1 calc R . . . .
C29 C 0.8861(3) 0.9921(2) 0.57595(17) 0.0418(6) Uani 1 1 d . . . . .
H29 H 0.8890 1.0278 0.5322 0.050 Uiso 1 1 calc R . . . .
C30 C 0.9791(3) 1.0089(2) 0.64212(18) 0.0430(6) Uani 1 1 d . . . . .
H30 H 1.0447 1.0562 0.6431 0.052 Uiso 1 1 calc R . . . .
C31 C 0.9756(2) 0.95514(19) 0.70796(16) 0.0360(6) Uani 1 1 d . . . . .
H31 H 1.0384 0.9673 0.7529 0.043 Uiso 1 1 calc R . . . .
C32 C 1.0116(2) 0.85320(16) 0.85968(13) 0.0260(4) Uani 1 1 d . . . . .
C33 C 1.1120(2) 0.80587(17) 0.86500(15) 0.0314(5) Uani 1 1 d . . . . .
H33 H 1.1047 0.7464 0.8372 0.038 Uiso 1 1 calc R . . . .
C34 C 1.2231(2) 0.84734(19) 0.91170(17) 0.0368(6) Uani 1 1 d . . . . .
H34 H 1.2902 0.8157 0.9149 0.044 Uiso 1 1 calc R . . . .
C35 C 1.2347(2) 0.93548(19) 0.95354(16) 0.0361(6) Uani 1 1 d . . . . .
H35 H 1.3094 0.9631 0.9845 0.043 Uiso 1 1 calc R . . . .
C36 C 1.1353(2) 0.98250(19) 0.94944(16) 0.0363(6) Uani 1 1 d . . . . .
H36 H 1.1430 1.0415 0.9779 0.044 Uiso 1 1 calc R . . . .
C37 C 1.0241(2) 0.94161(18) 0.90289(15) 0.0330(5) Uani 1 1 d . . . . .
H37 H 0.9572 0.9733 0.9004 0.040 Uiso 1 1 calc R . . . .
C38 C 0.7268(2) 0.79811(16) 0.89805(13) 0.0270(5) Uani 1 1 d . . . . .
C39 C 0.7530(2) 0.84536(17) 0.83290(13) 0.0272(5) Uani 1 1 d . . . . .
C40 C 0.6853(2) 0.91646(18) 0.80049(15) 0.0319(5) Uani 1 1 d . . . . .
H40 H 0.7039 0.9487 0.7581 0.038 Uiso 1 1 calc R . . . .
C41 C 0.5906(2) 0.93920(19) 0.83109(17) 0.0367(6) Uani 1 1 d . . . . .
H41 H 0.5454 0.9863 0.8091 0.044 Uiso 1 1 calc R . . . .
C42 C 0.5633(2) 0.8920(2) 0.89427(16) 0.0360(6) Uani 1 1 d . . . . .
H42 H 0.4993 0.9070 0.9146 0.043 Uiso 1 1 calc R . . . .
C43 C 0.6304(2) 0.82246(18) 0.92761(15) 0.0320(5) Uani 1 1 d . . . . .
H43 H 0.6112 0.7913 0.9704 0.038 Uiso 1 1 calc R . . . .
C44 C 0.2394(2) 0.45240(17) 0.80662(15) 0.0289(5) Uani 1 1 d . . . . .
C45 C 0.2251(2) 0.49796(18) 0.73526(16) 0.0335(5) Uani 1 1 d . . . . .
H45 H 0.1899 0.4603 0.6887 0.040 Uiso 1 1 calc R . . . .
C46 C 0.2606(3) 0.5959(2) 0.73052(19) 0.0438(7) Uani 1 1 d . . . . .
H46 H 0.2489 0.6223 0.6816 0.053 Uiso 1 1 calc R . . . .
C47 C 0.3134(3) 0.6548(2) 0.7984(2) 0.0475(7) Uani 1 1 d . . . . .
H47 H 0.3387 0.7205 0.7955 0.057 Uiso 1 1 calc R . . . .
C48 C 0.3277(3) 0.6140(2) 0.87027(19) 0.0459(7) Uani 1 1 d . . . . .
H48 H 0.3619 0.6526 0.9165 0.055 Uiso 1 1 calc R . . . .
C49 C 0.2911(2) 0.51519(19) 0.87393(16) 0.0366(6) Uani 1 1 d . . . . .
H49 H 0.3014 0.4897 0.9232 0.044 Uiso 1 1 calc R . . . .
C50 C 0.4317(2) 0.3324(2) 0.88721(16) 0.0354(5) Uani 1 1 d . . . . .
H50 H 0.4422 0.3998 0.8921 0.042 Uiso 1 1 calc R . . . .
C51 C 0.5319(2) 0.2850(2) 0.91428(17) 0.0429(6) Uani 1 1 d . . . . .
H51 H 0.6068 0.3212 0.9363 0.051 Uiso 1 1 calc R . . . .
C52 C 0.5205(3) 0.1855(2) 0.90870(16) 0.0414(6) Uani 1 1 d . . . . .
H52 H 0.5871 0.1538 0.9257 0.050 Uiso 1 1 calc R . . . .
C53 C 0.4076(3) 0.1337(2) 0.87712(16) 0.0392(6) Uani 1 1 d . . . . .
H53 H 0.3977 0.0663 0.8735 0.047 Uiso 1 1 calc R . . . .
C54 C 0.3086(2) 0.18145(19) 0.85070(16) 0.0341(5) Uani 1 1 d . . . . .
H54 H 0.2335 0.1445 0.8305 0.041 Uiso 1 1 calc R . . . .
C55 C 0.3168(2) 0.28268(17) 0.85316(13) 0.0276(5) Uani 1 1 d . . . . .
C56 C 0.0883(2) 0.31558(17) 0.85651(13) 0.0270(5) Uani 1 1 d . . . . .
C57 C 0.0288(2) 0.22167(19) 0.86036(16) 0.0350(5) Uani 1 1 d . . . . .
H57 H 0.0520 0.1699 0.8354 0.042 Uiso 1 1 calc R . . . .
C58 C -0.0632(2) 0.2027(2) 0.89991(17) 0.0377(6) Uani 1 1 d . . . . .
H58 H -0.0986 0.1391 0.9019 0.045 Uiso 1 1 calc R . . . .
C59 C -0.1024(2) 0.2775(2) 0.93613(16) 0.0396(6) Uani 1 1 d . . . . .
H59 H -0.1642 0.2651 0.9624 0.048 Uiso 1 1 calc R . . . .
C60 C -0.0482(3) 0.3712(2) 0.93272(17) 0.0418(6) Uani 1 1 d . . . . .
H60 H -0.0740 0.4226 0.9564 0.050 Uiso 1 1 calc R . . . .
C61 C 0.0450(2) 0.38887(19) 0.89388(16) 0.0357(5) Uani 1 1 d . . . . .
H61 H 0.0803 0.4527 0.8927 0.043 Uiso 1 1 calc R . . . .
C62 C 0.1533(2) 0.28666(16) 0.71877(14) 0.0271(5) Uani 1 1 d . . . . .
C63 C 0.0350(2) 0.28266(18) 0.67395(15) 0.0333(5) Uani 1 1 d . . . . .
H63 H -0.0229 0.3028 0.6979 0.040 Uiso 1 1 calc R . . . .
C64 C 0.0008(2) 0.2495(2) 0.59464(16) 0.0371(6) Uani 1 1 d . . . . .
H64 H -0.0788 0.2483 0.5670 0.045 Uiso 1 1 calc R . . . .
C65 C 0.0831(2) 0.21858(18) 0.55660(15) 0.0347(5) Uani 1 1 d . . . . .
H65 H 0.0600 0.1965 0.5037 0.042 Uiso 1 1 calc R . . . .
C66 C 0.2012(2) 0.22104(19) 0.59906(16) 0.0360(5) Uani 1 1 d . . . . .
H66 H 0.2583 0.2005 0.5746 0.043 Uiso 1 1 calc R . . . .
C67 C 0.2344(2) 0.25404(18) 0.67786(15) 0.0312(5) Uani 1 1 d . . . . .
H67 H 0.3141 0.2547 0.7050 0.037 Uiso 1 1 calc R . . . .
B1 B 0.1992(2) 0.33510(18) 0.81022(15) 0.0258(5) Uani 1 1 d . . . . .
P0AA P 0.5870(9) 0.7563(9) 0.5265(7) 0.025(2) Uani 0.05 1 d . . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 S1 2.4446(7) . ?
Ni1 S2 2.2314(7) . ?
Ni1 P2 2.1913(7) . ?
Ni1 C1 2.096(2) . ?
Ni1 C2 1.997(3) . ?
Ni1 C3 2.025(3) . ?
S1 C4 1.849(3) . ?
S1 C6 1.816(2) . ?
S2 C5 1.837(3) . ?
S2 C7 1.825(3) . ?
P1 C8 1.839(2) . ?
P1 C14 1.830(3) . ?
P1 C20 1.830(3) . ?
P2 C26 1.828(2) . ?
P2 C32 1.816(2) . ?
P2 C39 1.829(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.393(4) . ?
C2 H2 0.9800 . ?
C2 C3 1.420(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.492(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C13 1.505(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C38 1.497(3) . ?
C8 C9 1.394(4) . ?
C8 C13 1.410(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.386(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.376(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.381(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.385(4) . ?
C14 C15 1.389(4) . ?
C14 C19 1.398(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.389(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.394(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.383(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.373(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.397(4) . ?
C20 C25 1.393(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.379(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.388(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.371(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.383(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.393(4) . ?
C26 C31 1.390(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.391(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.388(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.372(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.398(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.391(3) . ?
C32 C37 1.396(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.388(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.383(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.381(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.386(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.403(3) . ?
C38 C43 1.399(3) . ?
C39 C40 1.398(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.384(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.377(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.381(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.403(4) . ?
C44 C49 1.405(4) . ?
C44 B1 1.647(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.384(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.385(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.379(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.394(4) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C50 C51 1.401(4) . ?
C50 C55 1.396(4) . ?
C51 H51 0.9300 . ?
C51 C52 1.375(4) . ?
C52 H52 0.9300 . ?
C52 C53 1.381(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.392(4) . ?
C54 H54 0.9300 . ?
C54 C55 1.401(3) . ?
C55 B1 1.662(3) . ?
C56 C57 1.406(4) . ?
C56 C61 1.398(3) . ?
C56 B1 1.656(3) . ?
C57 H57 0.9300 . ?
C57 C58 1.391(4) . ?
C58 H58 0.9300 . ?
C58 C59 1.379(4) . ?
C59 H59 0.9300 . ?
C59 C60 1.380(4) . ?
C60 H60 0.9300 . ?
C60 C61 1.392(4) . ?
C61 H61 0.9300 . ?
C62 C63 1.399(3) . ?
C62 C67 1.406(3) . ?
C62 B1 1.652(3) . ?
C63 H63 0.9300 . ?
C63 C64 1.394(4) . ?
C64 H64 0.9300 . ?
C64 C65 1.377(4) . ?
C65 H65 0.9300 . ?
C65 C66 1.386(4) . ?
C66 H66 0.9300 . ?
C66 C67 1.385(4) . ?
C67 H67 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Ni1 S1 87.90(2) . . ?
P2 Ni1 S1 98.55(2) . . ?
P2 Ni1 S2 97.02(3) . . ?
C1 Ni1 S1 97.85(8) . . ?
C1 Ni1 S2 93.07(8) . . ?
C1 Ni1 P2 161.01(9) . . ?
C2 Ni1 S1 128.04(9) . . ?
C2 Ni1 S2 115.64(9) . . ?
C2 Ni1 P2 121.37(9) . . ?
C2 Ni1 C1 39.71(12) . . ?
C2 Ni1 C3 41.34(12) . . ?
C3 Ni1 S1 111.72(10) . . ?
C3 Ni1 S2 156.01(9) . . ?
C3 Ni1 P2 93.64(9) . . ?
C3 Ni1 C1 71.35(12) . . ?
C4 S1 Ni1 94.98(9) . . ?
C6 S1 Ni1 112.34(8) . . ?
C6 S1 C4 99.94(13) . . ?
C5 S2 Ni1 105.01(9) . . ?
C7 S2 Ni1 108.83(8) . . ?
C7 S2 C5 99.93(13) . . ?
C14 P1 C8 100.39(11) . . ?
C20 P1 C8 103.31(11) . . ?
C20 P1 C14 102.72(11) . . ?
C26 P2 Ni1 116.99(8) . . ?
C26 P2 C39 106.09(10) . . ?
C32 P2 Ni1 117.55(8) . . ?
C32 P2 C26 102.26(11) . . ?
C32 P2 C39 104.84(11) . . ?
C39 P2 Ni1 107.96(8) . . ?
Ni1 C1 H1A 117.1 . . ?
Ni1 C1 H1B 117.1 . . ?
H1A C1 H1B 114.1 . . ?
C2 C1 Ni1 66.30(14) . . ?
C2 C1 H1A 117.1 . . ?
C2 C1 H1B 117.1 . . ?
Ni1 C2 H2 121.2 . . ?
C1 C2 Ni1 73.99(15) . . ?
C1 C2 H2 121.2 . . ?
C1 C2 C3 117.4(3) . . ?
C3 C2 Ni1 70.40(15) . . ?
C3 C2 H2 121.2 . . ?
Ni1 C3 H3A 116.9 . . ?
Ni1 C3 H3B 116.9 . . ?
C2 C3 Ni1 68.26(16) . . ?
C2 C3 H3A 116.8 . . ?
C2 C3 H3B 116.9 . . ?
H3A C3 H3B 113.9 . . ?
S1 C4 H4A 109.9 . . ?
S1 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
C5 C4 S1 108.87(19) . . ?
C5 C4 H4A 109.9 . . ?
C5 C4 H4B 109.9 . . ?
S2 C5 H5A 108.8 . . ?
S2 C5 H5B 108.8 . . ?
C4 C5 S2 113.7(2) . . ?
C4 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
S1 C6 H6A 108.4 . . ?
S1 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?
C13 C6 S1 115.54(17) . . ?
C13 C6 H6A 108.4 . . ?
C13 C6 H6B 108.4 . . ?
S2 C7 H7A 108.5 . . ?
S2 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C38 C7 S2 115.11(17) . . ?
C38 C7 H7A 108.5 . . ?
C38 C7 H7B 108.5 . . ?
C9 C8 P1 120.17(18) . . ?
C9 C8 C13 118.5(2) . . ?
C13 C8 P1 121.28(19) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 C8 122.1(2) . . ?
C10 C9 H9 119.0 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.0(3) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.6(2) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 118.7 . . ?
C11 C12 C13 122.6(2) . . ?
C13 C12 H12 118.7 . . ?
C8 C13 C6 122.5(2) . . ?
C12 C13 C6 119.4(2) . . ?
C12 C13 C8 118.1(2) . . ?
C15 C14 P1 124.9(2) . . ?
C15 C14 C19 118.5(2) . . ?
C19 C14 P1 116.59(19) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(3) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.7(3) . . ?
C19 C18 H18 120.2 . . ?
C14 C19 H19 119.3 . . ?
C18 C19 C14 121.4(3) . . ?
C18 C19 H19 119.3 . . ?
C21 C20 P1 125.2(2) . . ?
C25 C20 P1 116.9(2) . . ?
C25 C20 C21 117.9(3) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.7(3) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.5(3) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.3(3) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C20 C25 H25 119.5 . . ?
C24 C25 C20 121.0(3) . . ?
C24 C25 H25 119.5 . . ?
C27 C26 P2 118.46(18) . . ?
C31 C26 P2 122.38(19) . . ?
C31 C26 C27 119.1(2) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.3(2) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(3) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.1(2) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.3(3) . . ?
C31 C30 H30 119.9 . . ?
C26 C31 C30 120.2(3) . . ?
C26 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 P2 120.14(18) . . ?
C33 C32 C37 119.1(2) . . ?
C37 C32 P2 120.42(18) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.1(2) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.4(2) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.1(2) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 119.9(2) . . ?
C37 C36 H36 120.0 . . ?
C32 C37 H37 119.7 . . ?
C36 C37 C32 120.5(2) . . ?
C36 C37 H37 119.7 . . ?
C39 C38 C7 123.2(2) . . ?
C43 C38 C7 118.5(2) . . ?
C43 C38 C39 118.3(2) . . ?
C38 C39 P2 118.65(17) . . ?
C40 C39 P2 121.36(18) . . ?
C40 C39 C38 119.9(2) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.5(2) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.8(2) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.4(2) . . ?
C43 C42 H42 119.8 . . ?
C38 C43 H43 119.5 . . ?
C42 C43 C38 121.0(2) . . ?
C42 C43 H43 119.5 . . ?
C45 C44 C49 114.3(2) . . ?
C45 C44 B1 122.4(2) . . ?
C49 C44 B1 123.4(2) . . ?
C44 C45 H45 118.2 . . ?
C46 C45 C44 123.5(3) . . ?
C46 C45 H45 118.2 . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.3(3) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 120.7 . . ?
C48 C47 C46 118.6(3) . . ?
C48 C47 H47 120.7 . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.3(3) . . ?
C49 C48 H48 119.8 . . ?
C44 C49 H49 118.5 . . ?
C48 C49 C44 123.0(3) . . ?
C48 C49 H49 118.5 . . ?
C51 C50 H50 118.6 . . ?
C55 C50 H50 118.6 . . ?
C55 C50 C51 122.7(3) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 C50 120.7(3) . . ?
C52 C51 H51 119.7 . . ?
C51 C52 H52 120.9 . . ?
C51 C52 C53 118.3(2) . . ?
C53 C52 H52 120.9 . . ?
C52 C53 H53 119.7 . . ?
C52 C53 C54 120.6(3) . . ?
C54 C53 H53 119.7 . . ?
C53 C54 H54 118.5 . . ?
C53 C54 C55 123.0(3) . . ?
C55 C54 H54 118.5 . . ?
C50 C55 C54 114.7(2) . . ?
C50 C55 B1 124.6(2) . . ?
C54 C55 B1 120.5(2) . . ?
C57 C56 B1 121.5(2) . . ?
C61 C56 C57 114.4(2) . . ?
C61 C56 B1 124.0(2) . . ?
C56 C57 H57 118.5 . . ?
C58 C57 C56 122.9(2) . . ?
C58 C57 H57 118.5 . . ?
C57 C58 H58 119.8 . . ?
C59 C58 C57 120.4(3) . . ?
C59 C58 H58 119.8 . . ?
C58 C59 H59 120.6 . . ?
C58 C59 C60 118.8(2) . . ?
C60 C59 H59 120.6 . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C61 120.1(3) . . ?
C61 C60 H60 120.0 . . ?
C56 C61 H61 118.3 . . ?
C60 C61 C56 123.3(2) . . ?
C60 C61 H61 118.3 . . ?
C63 C62 C67 114.9(2) . . ?
C63 C62 B1 123.3(2) . . ?
C67 C62 B1 121.6(2) . . ?
C62 C63 H63 118.8 . . ?
C64 C63 C62 122.3(2) . . ?
C64 C63 H63 118.8 . . ?
C63 C64 H64 119.5 . . ?
C65 C64 C63 121.0(2) . . ?
C65 C64 H64 119.5 . . ?
C64 C65 H65 120.8 . . ?
C64 C65 C66 118.4(2) . . ?
C66 C65 H65 120.8 . . ?
C65 C66 H66 119.9 . . ?
C67 C66 C65 120.2(2) . . ?
C67 C66 H66 119.9 . . ?
C62 C67 H67 118.4 . . ?
C66 C67 C62 123.1(2) . . ?
C66 C67 H67 118.4 . . ?
C44 B1 C55 110.78(19) . . ?
C44 B1 C56 110.12(18) . . ?
C44 B1 C62 108.10(19) . . ?
C56 B1 C55 111.28(18) . . ?
C62 B1 C55 106.65(18) . . ?
C62 B1 C56 109.79(19) . . ?

_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 1.659
_oxdiff_exptl_absorpt_empirical_full_min 0.521
####################################################################### 
# 
# 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_180403zal-1_sq
_audit_block_doi                 10.5517/ccdc.csd.cc1zsmds
_database_code_depnum_ccdc_archive 'CCDC 1840916'
_audit_update_record             
;
2018-10-08 deposited with the CCDC.
2018-10-15 downloaded from the CCDC.
;
_audit_creation_date             2018-07-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H36 Ni P2 S2, C24 H20 B'
_chemical_formula_sum            'C64 H56 B Ni P2 S2'
_chemical_formula_weight         1020.66
_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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.6906(3)
_cell_length_b                   21.6675(3)
_cell_length_c                   27.8121(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11263.4(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14136
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.5070
_cell_measurement_theta_min      4.3930
_shelx_estimated_absorpt_T_max   1.00000
_shelx_estimated_absorpt_T_min   0.61167
_exptl_absorpt_coefficient_mu    2.009
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             4280
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            34031
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         3.504
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8149
_reflns_number_total             9960
_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       ?
_computing_data_collection       'CrysAlisPro 1.171.39.30d (Rigaku OD, 2017)'
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         9960
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0454P)²+7.0034P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1088
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1A(0.059) H1B(0.059) H2A(0.059) H2B(0.059) H3A(0.049) H3B(0.049)
 H4A(0.052) H4B(0.052) H7(0.054) H8(0.06) H9(0.059) H10(0.048) H12(0.055)
 H13(0.073) H14(0.076) H15(0.07) H16(0.056) H18(0.059) H19(0.084) H20(0.089)
 H21(0.09) H22(0.069) H25(0.043) H26(0.049) H27(0.052) H28(0.049) H30(0.054)
 H31(0.062) H32(0.05) H33(0.046) H34(0.039) H36(0.051) H37(0.064) H38(0.058)
 H39(0.054) H40(0.049) H42(0.067) H43(0.085) H44(0.078) H45(0.061) H46(0.047)
 H48(0.056) H49(0.072) H50(0.082) H51(0.079) H52(0.057) H54(0.051) H55(0.058)
 H56(0.059) H57(0.056) H58(0.043) H60(0.043) H61(0.052) H62(0.059) H63(0.06)
 H64(0.052)
 Fixed X: H1A(0.3715) H1B(0.4407) H2A(0.375) H2B(0.3702) H3A(0.3623)
 H3B(0.4206) H4A(0.1774) H4B(0.2425) H7(0.2997) H8(0.3353) H9(0.3108)
 H10(0.2549) H12(0.1065) H13(-0.0166) H14(-0.0907) H15(-0.0418) H16(0.0801)
 H18(0.1272) H19(0.1623) H20(0.2784) H21(0.3628) H22(0.3286) H25(0.1571)
 H26(0.2104) H27(0.3331) H28(0.4028) H30(0.0998) H31(-0.02) H32(-0.0841) H33(-
 0.0273) H34(0.0937) H36(0.2156) H37(0.2454) H38(0.2759) H39(0.2746)
 H40(0.2436) H42(0.5519) H43(0.5125) H44(0.4985) H45(0.5198) H46(0.5592)
 H48(0.7084) H49(0.8301) H50(0.8832) H51(0.8124) H52(0.6906) H54(0.4561)
 H55(0.3971) H56(0.4612) H57(0.5851) H58(0.6439) H60(0.5339) H61(0.5278)
 H62(0.5718) H63(0.6269) H64(0.6352)
 Fixed Y: H1A(0.2501) H1B(0.2808) H2A(0.3129) H2B(0.2406) H3A(0.3779)
 H3B(0.3283) H4A(0.3062) H4B(0.2712) H7(0.3209) H8(0.4087) H9(0.5048)
 H10(0.5132) H12(0.4196) H13(0.4209) H14(0.4369) H15(0.4515) H16(0.4462)
 H18(0.5506) H19(0.6469) H20(0.6657) H21(0.589) H22(0.4915) H25(0.2536)
 H26(0.1688) H27(0.1574) H28(0.233) H30(0.2988) H31(0.2763) H32(0.3138)
 H33(0.3718) H34(0.393) H36(0.4921) H37(0.5742) H38(0.5578) H39(0.4596)
 H40(0.3768) H42(0.0995) H43(0.0972) H44(0.1878) H45(0.2811) H46(0.2832)
 H48(0.2153) H49(0.2012) H50(0.1566) H51(0.126) H52(0.1387) H54(0.1585)
 H55(0.0776) H56(-0.0022) H57(0.001) H58(0.083) H60(0.2168) H61(0.3038)
 H62(0.397) H63(0.3998) H64(0.3122)
 Fixed Z: H1A(0.6471) H1B(0.6686) H2A(0.7365) H2B(0.7314) H3A(0.5582)
 H3B(0.5696) H4A(0.7691) H4B(0.7913) H7(0.8494) H8(0.8898) H9(0.8585)
 H10(0.7848) H12(0.7954) H13(0.8052) H14(0.7401) H15(0.6644) H16(0.6539)
 H18(0.7014) H19(0.6738) H20(0.653) H21(0.6608) H22(0.685) H25(0.5357)
 H26(0.5009) H27(0.5036) H28(0.5382) H30(0.6404) H31(0.6325) H32(0.5679)
 H33(0.5098) H34(0.5164) H36(0.596) H37(0.5471) H38(0.4677) H39(0.4369)
 H40(0.4852) H42(0.6992) H43(0.777) H44(0.8197) H45(0.782) H46(0.7037)
 H48(0.5755) H49(0.5778) H50(0.6447) H51(0.7082) H52(0.7056) H54(0.6212)
 H55(0.5857) H56(0.5508) H57(0.5518) H58(0.5869) H60(0.5474) H61(0.5008)
 H62(0.529) H63(0.6038) H64(0.6493)
;
_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 0.24895(2) 0.36496(2) 0.66083(2) 0.02953(10) Uani 1 1 d . . . . .
S1 S 0.36349(3) 0.35731(3) 0.64000(2) 0.03788(14) Uani 1 1 d . . . . .
S2 S 0.26039(3) 0.28509(3) 0.71001(2) 0.03842(14) Uani 1 1 d . . . . .
P1 P 0.20492(3) 0.36248(2) 0.58669(2) 0.02833(12) Uani 1 1 d . . . . .
P2 P 0.20187(3) 0.43125(2) 0.71224(2) 0.02904(12) Uani 1 1 d . . . . .
C1 C 0.38896(14) 0.28381(13) 0.66682(9) 0.0495(6) Uani 1 1 d . . . . .
H1A H 0.3715 0.2501 0.6471 0.059 Uiso 1 1 calc R . . . .
H1B H 0.4407 0.2808 0.6686 0.059 Uiso 1 1 calc R . . . .
C2 C 0.35732(14) 0.27954(13) 0.71649(9) 0.0491(6) Uani 1 1 d . . . . .
H2A H 0.3750 0.3129 0.7365 0.059 Uiso 1 1 calc R . . . .
H2B H 0.3702 0.2406 0.7314 0.059 Uiso 1 1 calc R . . . .
C3 C 0.37156(12) 0.34031(12) 0.57608(9) 0.0411(5) Uani 1 1 d . . . . .
H3A H 0.3623 0.3779 0.5582 0.049 Uiso 1 1 calc R . . . .
H3B H 0.4206 0.3283 0.5696 0.049 Uiso 1 1 calc R . . . .
C4 C 0.22926(14) 0.30464(11) 0.76989(8) 0.0431(6) Uani 1 1 d . . . . .
H4A H 0.1774 0.3062 0.7691 0.052 Uiso 1 1 calc R . . . .
H4B H 0.2425 0.2712 0.7913 0.052 Uiso 1 1 calc R . . . .
C5 C 0.24286(11) 0.42241(11) 0.77195(7) 0.0321(5) Uani 1 1 d . . . . .
C6 C 0.25560(12) 0.36379(11) 0.79164(8) 0.0356(5) Uani 1 1 d . . . . .
C7 C 0.29057(13) 0.35950(13) 0.83611(8) 0.0453(6) Uani 1 1 d . . . . .
H7 H 0.2997 0.3209 0.8494 0.054 Uiso 1 1 calc R . . . .
C8 C 0.31158(14) 0.41216(14) 0.86050(9) 0.0503(7) Uani 1 1 d . . . . .
H8 H 0.3353 0.4087 0.8898 0.060 Uiso 1 1 calc R . . . .
C9 C 0.29761(14) 0.46945(14) 0.84171(9) 0.0491(6) Uani 1 1 d . . . . .
H9 H 0.3108 0.5048 0.8585 0.059 Uiso 1 1 calc R . . . .
C10 C 0.26382(12) 0.47429(12) 0.79760(8) 0.0403(5) Uani 1 1 d . . . . .
H10 H 0.2549 0.5132 0.7848 0.048 Uiso 1 1 calc R . . . .
C11 C 0.10613(11) 0.43289(10) 0.72360(8) 0.0351(5) Uani 1 1 d . . . . .
C12 C 0.07688(13) 0.42541(12) 0.76892(9) 0.0458(6) Uani 1 1 d . . . . .
H12 H 0.1065 0.4196 0.7954 0.055 Uiso 1 1 calc R . . . .
C13 C 0.00299(15) 0.42656(15) 0.77481(11) 0.0612(8) Uani 1 1 d . . . . .
H13 H -0.0166 0.4209 0.8052 0.073 Uiso 1 1 calc R . . . .
C14 C -0.04134(14) 0.43604(15) 0.73594(12) 0.0631(8) Uani 1 1 d . . . . .
H14 H -0.0907 0.4369 0.7401 0.076 Uiso 1 1 calc R . . . .
C15 C -0.01217(14) 0.44431(15) 0.69065(11) 0.0587(7) Uani 1 1 d . . . . .
H15 H -0.0418 0.4515 0.6644 0.070 Uiso 1 1 calc R . . . .
C16 C 0.06085(13) 0.44182(12) 0.68453(9) 0.0466(6) Uani 1 1 d . . . . .
H16 H 0.0801 0.4462 0.6539 0.056 Uiso 1 1 calc R . . . .
C17 C 0.22391(13) 0.51055(10) 0.69587(8) 0.0367(5) Uani 1 1 d . . . . .
C18 C 0.17458(16) 0.55748(11) 0.69268(10) 0.0490(6) Uani 1 1 d . . . . .
H18 H 0.1272 0.5506 0.7014 0.059 Uiso 1 1 calc R . . . .
C19 C 0.1959(2) 0.61547(13) 0.67633(13) 0.0700(9) Uani 1 1 d . . . . .
H19 H 0.1623 0.6469 0.6738 0.084 Uiso 1 1 calc R . . . .
C20 C 0.2651(2) 0.62684(14) 0.66407(13) 0.0746(10) Uani 1 1 d . . . . .
H20 H 0.2784 0.6657 0.6530 0.089 Uiso 1 1 calc R . . . .
C21 C 0.3151(2) 0.58106(14) 0.66814(13) 0.0750(10) Uani 1 1 d . . . . .
H21 H 0.3628 0.5890 0.6608 0.090 Uiso 1 1 calc R . . . .
C22 C 0.29467(16) 0.52285(13) 0.68324(12) 0.0578(7) Uani 1 1 d . . . . .
H22 H 0.3286 0.4915 0.6850 0.069 Uiso 1 1 calc R . . . .
C23 C 0.32285(12) 0.29060(10) 0.55719(8) 0.0344(5) Uani 1 1 d . . . . .
C24 C 0.24759(11) 0.29634(10) 0.55730(7) 0.0305(4) Uani 1 1 d . . . . .
C25 C 0.20668(12) 0.25003(10) 0.53606(8) 0.0357(5) Uani 1 1 d . . . . .
H25 H 0.1571 0.2536 0.5357 0.043 Uiso 1 1 calc R . . . .
C26 C 0.23848(13) 0.19886(11) 0.51554(9) 0.0411(5) Uani 1 1 d . . . . .
H26 H 0.2104 0.1688 0.5009 0.049 Uiso 1 1 calc R . . . .
C27 C 0.31171(14) 0.19236(11) 0.51674(9) 0.0433(6) Uani 1 1 d . . . . .
H27 H 0.3331 0.1574 0.5036 0.052 Uiso 1 1 calc R . . . .
C28 C 0.35332(13) 0.23782(11) 0.53744(9) 0.0412(5) Uani 1 1 d . . . . .
H28 H 0.4028 0.2330 0.5382 0.049 Uiso 1 1 calc R . . . .
C29 C 0.10946(11) 0.34813(10) 0.57892(7) 0.0297(4) Uani 1 1 d . . . . .
C30 C 0.07454(13) 0.31329(12) 0.61389(8) 0.0454(6) Uani 1 1 d . . . . .
H30 H 0.0998 0.2988 0.6404 0.054 Uiso 1 1 calc R . . . .
C31 C 0.00282(14) 0.30022(14) 0.60929(9) 0.0518(7) Uani 1 1 d . . . . .
H31 H -0.0200 0.2763 0.6325 0.062 Uiso 1 1 calc R . . . .
C32 C -0.03553(12) 0.32230(12) 0.57057(8) 0.0420(5) Uani 1 1 d . . . . .
H32 H -0.0841 0.3138 0.5679 0.050 Uiso 1 1 calc R . . . .
C33 C -0.00159(12) 0.35690(11) 0.53598(8) 0.0381(5) Uani 1 1 d . . . . .
H33 H -0.0273 0.3718 0.5098 0.046 Uiso 1 1 calc R . . . .
C34 C 0.07093(12) 0.36978(10) 0.53999(7) 0.0324(5) Uani 1 1 d . . . . .
H34 H 0.0937 0.3930 0.5164 0.039 Uiso 1 1 calc R . . . .
C35 C 0.22622(11) 0.42590(10) 0.54595(8) 0.0316(4) Uani 1 1 d . . . . .
C36 C 0.22721(14) 0.48517(11) 0.56398(9) 0.0422(5) Uani 1 1 d . . . . .
H36 H 0.2156 0.4921 0.5960 0.051 Uiso 1 1 calc R . . . .
C37 C 0.24537(16) 0.53439(12) 0.53471(10) 0.0530(7) Uani 1 1 d . . . . .
H37 H 0.2454 0.5742 0.5471 0.064 Uiso 1 1 calc R . . . .
C38 C 0.26334(14) 0.52471(12) 0.48722(10) 0.0483(6) Uani 1 1 d . . . . .
H38 H 0.2759 0.5578 0.4677 0.058 Uiso 1 1 calc R . . . .
C39 C 0.26261(14) 0.46620(12) 0.46897(9) 0.0451(6) Uani 1 1 d . . . . .
H39 H 0.2746 0.4596 0.4369 0.054 Uiso 1 1 calc R . . . .
C40 C 0.24406(13) 0.41647(12) 0.49795(8) 0.0412(5) Uani 1 1 d . . . . .
H40 H 0.2436 0.3768 0.4852 0.049 Uiso 1 1 calc R . . . .
C41 C 0.56270(12) 0.19142(11) 0.69120(8) 0.0378(5) Uani 1 1 d . . . . .
C42 C 0.54639(18) 0.13664(13) 0.71549(10) 0.0560(7) Uani 1 1 d . . . . .
H42 H 0.5519 0.0995 0.6992 0.067 Uiso 1 1 calc R . . . .
C43 C 0.5225(2) 0.13491(16) 0.76251(11) 0.0708(9) Uani 1 1 d . . . . .
H43 H 0.5125 0.0972 0.7770 0.085 Uiso 1 1 calc R . . . .
C44 C 0.51343(17) 0.18882(17) 0.78781(10) 0.0647(8) Uani 1 1 d . . . . .
H44 H 0.4985 0.1878 0.8197 0.078 Uiso 1 1 calc R . . . .
C45 C 0.52679(14) 0.24432(14) 0.76549(9) 0.0508(7) Uani 1 1 d . . . . .
H45 H 0.5198 0.2811 0.7820 0.061 Uiso 1 1 calc R . . . .
C46 C 0.55070(12) 0.24523(12) 0.71820(8) 0.0392(5) Uani 1 1 d . . . . .
H46 H 0.5592 0.2832 0.7037 0.047 Uiso 1 1 calc R . . . .
C47 C 0.68359(12) 0.17871(10) 0.64002(8) 0.0360(5) Uani 1 1 d . . . . .
C48 C 0.72864(14) 0.19690(12) 0.60250(9) 0.0465(6) Uani 1 1 d . . . . .
H48 H 0.7084 0.2153 0.5755 0.056 Uiso 1 1 calc R . . . .
C49 C 0.80215(15) 0.18876(14) 0.60370(12) 0.0603(8) Uani 1 1 d . . . . .
H49 H 0.8301 0.2012 0.5778 0.072 Uiso 1 1 calc R . . . .
C50 C 0.83392(16) 0.16210(15) 0.64350(14) 0.0680(9) Uani 1 1 d . . . . .
H50 H 0.8832 0.1566 0.6447 0.082 Uiso 1 1 calc R . . . .
C51 C 0.79152(17) 0.14386(14) 0.68122(13) 0.0658(9) Uani 1 1 d . . . . .
H51 H 0.8124 0.1260 0.7082 0.079 Uiso 1 1 calc R . . . .
C52 C 0.71802(15) 0.15172(12) 0.67958(10) 0.0476(6) Uani 1 1 d . . . . .
H52 H 0.6906 0.1387 0.7056 0.057 Uiso 1 1 calc R . . . .
C53 C 0.55757(12) 0.13092(10) 0.60921(7) 0.0339(5) Uani 1 1 d . . . . .
C54 C 0.48286(13) 0.12697(11) 0.60737(9) 0.0422(5) Uani 1 1 d . . . . .
H54 H 0.4561 0.1585 0.6212 0.051 Uiso 1 1 calc R . . . .
C55 C 0.44683(15) 0.07824(12) 0.58598(9) 0.0481(6) Uani 1 1 d . . . . .
H55 H 0.3971 0.0776 0.5857 0.058 Uiso 1 1 calc R . . . .
C56 C 0.48495(16) 0.03074(11) 0.56508(9) 0.0490(6) Uani 1 1 d . . . . .
H56 H 0.4612 -0.0022 0.5508 0.059 Uiso 1 1 calc R . . . .
C57 C 0.55887(16) 0.03274(11) 0.56570(8) 0.0464(6) Uani 1 1 d . . . . .
H57 H 0.5851 0.0010 0.5518 0.056 Uiso 1 1 calc R . . . .
C58 C 0.59412(13) 0.08228(10) 0.58719(7) 0.0361(5) Uani 1 1 d . . . . .
H58 H 0.6439 0.0830 0.5869 0.043 Uiso 1 1 calc R . . . .
C59 C 0.58389(11) 0.25280(10) 0.60517(8) 0.0333(5) Uani 1 1 d . . . . .
C60 C 0.55276(11) 0.25340(11) 0.55943(8) 0.0360(5) Uani 1 1 d . . . . .
H60 H 0.5339 0.2168 0.5474 0.043 Uiso 1 1 calc R . . . .
C61 C 0.54871(13) 0.30597(12) 0.53109(9) 0.0433(6) Uani 1 1 d . . . . .
H61 H 0.5278 0.3038 0.5008 0.052 Uiso 1 1 calc R . . . .
C62 C 0.57552(15) 0.36145(12) 0.54758(10) 0.0491(6) Uani 1 1 d . . . . .
H62 H 0.5718 0.3970 0.5290 0.059 Uiso 1 1 calc R . . . .
C63 C 0.60796(16) 0.36304(12) 0.59219(10) 0.0502(6) Uani 1 1 d . . . . .
H63 H 0.6269 0.3998 0.6038 0.060 Uiso 1 1 calc R . . . .
C64 C 0.61230(14) 0.30996(11) 0.61965(9) 0.0436(6) Uani 1 1 d . . . . .
H64 H 0.6352 0.3122 0.6493 0.052 Uiso 1 1 calc R . . . .
B1 B 0.59606(14) 0.18905(12) 0.63653(9) 0.0343(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 S1 2.2240(6) . ?
Ni1 S2 2.2160(7) . ?
Ni1 P1 2.2209(6) . ?
Ni1 P2 2.2095(6) . ?
S1 C1 1.822(3) . ?
S1 C3 1.822(2) . ?
S2 C2 1.825(3) . ?
S2 C4 1.814(2) . ?
P1 C24 1.833(2) . ?
P1 C29 1.824(2) . ?
P1 C35 1.825(2) . ?
P2 C5 1.839(2) . ?
P2 C11 1.817(2) . ?
P2 C17 1.825(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.506(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C23 1.505(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C6 1.500(3) . ?
C5 C6 1.403(3) . ?
C5 C10 1.388(3) . ?
C6 C7 1.402(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.384(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.372(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(3) . ?
C11 C16 1.391(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.391(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.377(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.376(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.376(4) . ?
C17 C22 1.394(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.395(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.360(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.367(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.383(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.412(3) . ?
C23 C28 1.391(3) . ?
C24 C25 1.393(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.381(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.376(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.381(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.393(3) . ?
C29 C34 1.382(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.376(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.379(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.375(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.388(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.379(3) . ?
C35 C40 1.391(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.384(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.379(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.366(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.389(3) . ?
C40 H40 0.9300 . ?
C41 C42 1.399(4) . ?
C41 C46 1.405(3) . ?
C41 B1 1.644(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.383(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.374(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.376(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.389(3) . ?
C46 H46 0.9300 . ?
C47 C48 1.398(4) . ?
C47 C52 1.402(3) . ?
C47 B1 1.654(3) . ?
C48 H48 0.9300 . ?
C48 C49 1.386(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.382(5) . ?
C50 H50 0.9300 . ?
C50 C51 1.373(5) . ?
C51 H51 0.9300 . ?
C51 C52 1.385(4) . ?
C52 H52 0.9300 . ?
C53 C54 1.400(3) . ?
C53 C58 1.397(3) . ?
C53 B1 1.638(3) . ?
C54 H54 0.9300 . ?
C54 C55 1.386(3) . ?
C55 H55 0.9300 . ?
C55 C56 1.380(4) . ?
C56 H56 0.9300 . ?
C56 C57 1.382(4) . ?
C57 H57 0.9300 . ?
C57 C58 1.394(3) . ?
C58 H58 0.9300 . ?
C59 C60 1.399(3) . ?
C59 C64 1.407(3) . ?
C59 B1 1.649(3) . ?
C60 H60 0.9300 . ?
C60 C61 1.387(3) . ?
C61 H61 0.9300 . ?
C61 C62 1.381(4) . ?
C62 H62 0.9300 . ?
C62 C63 1.381(4) . ?
C63 H63 0.9300 . ?
C63 C64 1.383(4) . ?
C64 H64 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Ni1 S1 90.56(3) . . ?
S2 Ni1 P1 126.15(3) . . ?
P1 Ni1 S1 96.48(2) . . ?
P2 Ni1 S1 126.90(3) . . ?
P2 Ni1 S2 98.44(2) . . ?
P2 Ni1 P1 117.97(2) . . ?
C1 S1 Ni1 102.12(9) . . ?
C3 S1 Ni1 110.43(8) . . ?
C3 S1 C1 101.60(12) . . ?
C2 S2 Ni1 102.02(9) . . ?
C4 S2 Ni1 110.69(8) . . ?
C4 S2 C2 104.07(12) . . ?
C24 P1 Ni1 105.77(7) . . ?
C29 P1 Ni1 118.46(7) . . ?
C29 P1 C24 103.86(10) . . ?
C29 P1 C35 105.56(10) . . ?
C35 P1 Ni1 118.52(7) . . ?
C35 P1 C24 102.53(10) . . ?
C5 P2 Ni1 110.53(7) . . ?
C11 P2 Ni1 121.15(8) . . ?
C11 P2 C5 104.80(10) . . ?
C11 P2 C17 104.32(11) . . ?
C17 P2 Ni1 111.15(8) . . ?
C17 P2 C5 103.26(10) . . ?
S1 C1 H1A 109.9 . . ?
S1 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 S1 109.08(18) . . ?
C2 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
S2 C2 H2A 110.3 . . ?
S2 C2 H2B 110.3 . . ?
C1 C2 S2 107.17(17) . . ?
C1 C2 H2A 110.3 . . ?
C1 C2 H2B 110.3 . . ?
H2A C2 H2B 108.5 . . ?
S1 C3 H3A 108.3 . . ?
S1 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
C23 C3 S1 115.81(16) . . ?
C23 C3 H3A 108.3 . . ?
C23 C3 H3B 108.3 . . ?
S2 C4 H4A 107.9 . . ?
S2 C4 H4B 107.9 . . ?
H4A C4 H4B 107.2 . . ?
C6 C4 S2 117.66(17) . . ?
C6 C4 H4A 107.9 . . ?
C6 C4 H4B 107.9 . . ?
C6 C5 P2 121.16(17) . . ?
C10 C5 P2 119.83(18) . . ?
C10 C5 C6 119.0(2) . . ?
C5 C6 C4 124.1(2) . . ?
C7 C6 C4 116.9(2) . . ?
C7 C6 C5 118.9(2) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.7(2) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.3(2) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.6(2) . . ?
C10 C9 H9 120.2 . . ?
C5 C10 H10 119.2 . . ?
C9 C10 C5 121.5(2) . . ?
C9 C10 H10 119.2 . . ?
C12 C11 P2 123.03(18) . . ?
C12 C11 C16 119.2(2) . . ?
C16 C11 P2 117.78(18) . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(2) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.9(3) . . ?
C16 C15 H15 120.1 . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.8(3) . . ?
C15 C16 H16 119.6 . . ?
C18 C17 P2 124.1(2) . . ?
C18 C17 C22 118.6(2) . . ?
C22 C17 P2 117.20(19) . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.7(3) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.1(3) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 H22 119.6 . . ?
C21 C22 C17 120.9(3) . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C3 122.60(19) . . ?
C28 C23 C3 118.6(2) . . ?
C28 C23 C24 118.8(2) . . ?
C23 C24 P1 120.22(16) . . ?
C25 C24 P1 120.90(17) . . ?
C25 C24 C23 118.9(2) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.1(2) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0(2) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(2) . . ?
C28 C27 H27 120.1 . . ?
C23 C28 H28 119.3 . . ?
C27 C28 C23 121.4(2) . . ?
C27 C28 H28 119.3 . . ?
C30 C29 P1 117.89(17) . . ?
C34 C29 P1 122.99(16) . . ?
C34 C29 C30 119.1(2) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(2) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.5(2) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.7(2) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.3(2) . . ?
C34 C33 H33 119.9 . . ?
C29 C34 C33 120.2(2) . . ?
C29 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C36 C35 P1 118.58(17) . . ?
C36 C35 C40 118.9(2) . . ?
C40 C35 P1 122.52(17) . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.5(2) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.4(2) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.7(2) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.5(2) . . ?
C40 C39 H39 119.8 . . ?
C35 C40 H40 119.9 . . ?
C39 C40 C35 120.2(2) . . ?
C39 C40 H40 119.9 . . ?
C42 C41 C46 114.3(2) . . ?
C42 C41 B1 120.2(2) . . ?
C46 C41 B1 125.5(2) . . ?
C41 C42 H42 118.3 . . ?
C43 C42 C41 123.4(3) . . ?
C43 C42 H42 118.3 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.1(3) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.3 . . ?
C43 C44 C45 119.3(3) . . ?
C45 C44 H44 120.3 . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C46 119.9(3) . . ?
C46 C45 H45 120.1 . . ?
C41 C46 H46 118.5 . . ?
C45 C46 C41 123.1(2) . . ?
C45 C46 H46 118.5 . . ?
C48 C47 C52 115.3(2) . . ?
C48 C47 B1 120.9(2) . . ?
C52 C47 B1 123.8(2) . . ?
C47 C48 H48 118.5 . . ?
C49 C48 C47 122.9(3) . . ?
C49 C48 H48 118.5 . . ?
C48 C49 H49 120.1 . . ?
C50 C49 C48 119.9(3) . . ?
C50 C49 H49 120.1 . . ?
C49 C50 H50 120.5 . . ?
C51 C50 C49 119.0(3) . . ?
C51 C50 H50 120.5 . . ?
C50 C51 H51 119.6 . . ?
C50 C51 C52 120.8(3) . . ?
C52 C51 H51 119.6 . . ?
C47 C52 H52 118.9 . . ?
C51 C52 C47 122.2(3) . . ?
C51 C52 H52 118.9 . . ?
C54 C53 B1 120.1(2) . . ?
C58 C53 C54 115.2(2) . . ?
C58 C53 B1 124.7(2) . . ?
C53 C54 H54 118.4 . . ?
C55 C54 C53 123.1(2) . . ?
C55 C54 H54 118.4 . . ?
C54 C55 H55 120.1 . . ?
C56 C55 C54 119.9(3) . . ?
C56 C55 H55 120.1 . . ?
C55 C56 H56 120.4 . . ?
C55 C56 C57 119.2(2) . . ?
C57 C56 H56 120.4 . . ?
C56 C57 H57 119.9 . . ?
C56 C57 C58 120.1(2) . . ?
C58 C57 H57 119.9 . . ?
C53 C58 H58 118.7 . . ?
C57 C58 C53 122.5(2) . . ?
C57 C58 H58 118.7 . . ?
C60 C59 C64 114.2(2) . . ?
C60 C59 B1 123.10(19) . . ?
C64 C59 B1 122.3(2) . . ?
C59 C60 H60 118.4 . . ?
C61 C60 C59 123.2(2) . . ?
C61 C60 H60 118.4 . . ?
C60 C61 H61 119.8 . . ?
C62 C61 C60 120.4(2) . . ?
C62 C61 H61 119.8 . . ?
C61 C62 H62 120.7 . . ?
C61 C62 C63 118.6(2) . . ?
C63 C62 H62 120.7 . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 120.1(2) . . ?
C64 C63 H63 120.0 . . ?
C59 C64 H64 118.2 . . ?
C63 C64 C59 123.5(2) . . ?
C63 C64 H64 118.2 . . ?
C41 B1 C47 108.97(18) . . ?
C41 B1 C59 114.24(19) . . ?
C53 B1 C41 106.66(18) . . ?
C53 B1 C47 110.94(18) . . ?
C53 B1 C59 109.76(17) . . ?
C59 B1 C47 106.32(18) . . ?

# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
4 0 0 9.496
0 2 0 4.081
0 2 1 4.380
0 0 2 3.178
0 2 2 5.175
0 4 3 9.487
2 6 3 14.093
3 7 3 16.874
0 4 4 10.394
2 6 4 14.732
2 7 4 16.549
3 7 4 17.421
3 8 4 19.243
4 8 4 20.315
2 8 5 19.096
3 8 5 19.871
4 8 5 20.916

_platon_squeeze_details          
;

;
# SQUEEZE RESULTS (Version = 160617)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 330 80 ' '
2 0.000 1.000 0.500 330 80 ' '
3 0.500 0.500 0.500 330 80 ' '
4 0.500 0.000 1.000 330 80 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
