# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_rah140010
_database_code_depnum_ccdc_archive 'CCDC 1033172'
_audit_update_record             
;
2014-11-07 deposited with the CCDC.
2015-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H38 Ni P3 S2 +,C24 H20 B -'
_chemical_formula_sum            'C61 H58 B Ni P3 S2'
_chemical_formula_weight         1017.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0029 0.0015 '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 0.0014 0.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0833 0.0894 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1002 0.1169 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.2326 1.0569 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.685(4)
_cell_length_b                   13.749(3)
_cell_length_c                   22.807(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.150(2)
_cell_angle_gamma                90
_cell_volume                     5206(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8314
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      24.03

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_F_000             2136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.510
_shelx_estimated_absorpt_T_min   0.960
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_process_details   TWINABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.6889
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Diamond beamline I19'
_diffrn_measurement_device_type  'Rigaku Saturn 724+ on kappa diffractometer'
_diffrn_measurement_method       'wide-frame ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66315
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_av_R_equivalents  0.1269
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       -27
_diffrn_reflns_theta_min         1.706
_diffrn_reflns_theta_max         24.305
_diffrn_reflns_theta_full        24.415
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             9261
_reflns_number_gt                6149
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.

 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Rigaku CrystalClear'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0514P)²+0.1684P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0016(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9261
_refine_ls_number_parameters     615
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1169
_refine_ls_wR_factor_gt          0.1061
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni 0.18828(3) 0.25473(3) 0.61080(2) 0.02499(14) Uani 1 1 d . . . . .
S1 S 0.05926(6) 0.23784(7) 0.55041(4) 0.0319(2) Uani 1 1 d . . . . .
S2 S 0.11573(6) 0.31423(6) 0.67201(4) 0.0325(2) Uani 1 1 d . . . . .
C1 C 0.0359(2) 0.2781(2) 0.61156(16) 0.0316(9) Uani 1 1 d . . . . .
C2 C -0.0493(2) 0.2777(3) 0.61127(19) 0.0465(11) Uani 1 1 d . . . . .
H2A H -0.0859 0.2617 0.5686 0.056 Uiso 1 1 calc R U . . .
H2B H -0.0546 0.2256 0.6396 0.056 Uiso 1 1 calc R U . . .
C3 C -0.0754(3) 0.3713(3) 0.6308(3) 0.0770(16) Uani 1 1 d . . . . .
H3A H -0.1310 0.3652 0.6299 0.115 Uiso 1 1 calc R U . . .
H3B H -0.0724 0.4230 0.6022 0.115 Uiso 1 1 calc R U . . .
H3C H -0.0401 0.3873 0.6733 0.115 Uiso 1 1 calc R U . . .
P1 P 0.22359(6) 0.33813(6) 0.54347(4) 0.0266(2) Uani 1 1 d . . . . .
P2 P 0.30992(6) 0.27643(6) 0.67309(4) 0.0264(2) Uani 1 1 d . . . . .
P3 P 0.20457(6) 0.09880(6) 0.63697(4) 0.0253(2) Uani 1 1 d . . . . .
C4 C 0.1739(2) 0.3114(2) 0.46113(15) 0.0273(8) Uani 1 1 d . . . . .
C5 C 0.1009(2) 0.3574(2) 0.42994(15) 0.0302(8) Uani 1 1 d . . . . .
H5 H 0.0790 0.4019 0.4517 0.036 Uiso 1 1 calc R U . . .
C6 C 0.0598(2) 0.3383(3) 0.36692(15) 0.0334(9) Uani 1 1 d . . . . .
H6 H 0.0099 0.3694 0.3457 0.040 Uiso 1 1 calc R U . . .
C7 C 0.0921(2) 0.2740(2) 0.33561(16) 0.0324(9) Uani 1 1 d . . . . .
H7 H 0.0650 0.2624 0.2924 0.039 Uiso 1 1 calc R U . . .
C8 C 0.1626(2) 0.2269(2) 0.36590(15) 0.0309(9) Uani 1 1 d . . . . .
H8 H 0.1832 0.1814 0.3439 0.037 Uiso 1 1 calc R U . . .
C9 C 0.2047(2) 0.2450(2) 0.42900(15) 0.0298(8) Uani 1 1 d . . . . .
H9 H 0.2540 0.2124 0.4499 0.036 Uiso 1 1 calc R U . . .
C10 C 0.2140(2) 0.4702(2) 0.54619(15) 0.0303(8) Uani 1 1 d . . . . .
C11 C 0.2542(2) 0.5316(3) 0.51832(16) 0.0388(10) Uani 1 1 d . . . . .
H11 H 0.2868 0.5050 0.4968 0.047 Uiso 1 1 calc R U . . .
C12 C 0.2467(3) 0.6313(3) 0.52175(19) 0.0486(11) Uani 1 1 d . . . . .
H12 H 0.2748 0.6731 0.5031 0.058 Uiso 1 1 calc R U . . .
C13 C 0.1984(3) 0.6702(3) 0.55229(19) 0.0514(12) Uani 1 1 d . . . . .
H13 H 0.1937 0.7388 0.5550 0.062 Uiso 1 1 calc R U . . .
C14 C 0.1576(3) 0.6101(3) 0.57854(18) 0.0517(12) Uani 1 1 d . . . . .
H14 H 0.1238 0.6371 0.5989 0.062 Uiso 1 1 calc R U . . .
C15 C 0.1651(3) 0.5101(3) 0.57562(16) 0.0402(10) Uani 1 1 d . . . . .
H15 H 0.1364 0.4688 0.5940 0.048 Uiso 1 1 calc R U . . .
C16 C 0.3312(2) 0.3176(2) 0.56249(15) 0.0295(8) Uani 1 1 d . . . . .
H16A H 0.3414 0.2498 0.5526 0.035 Uiso 1 1 calc R U . . .
H16B H 0.3532 0.3624 0.5384 0.035 Uiso 1 1 calc R U . . .
C17 C 0.3702(2) 0.3369(2) 0.63277(14) 0.0291(8) Uani 1 1 d . . . . .
H17A H 0.3724 0.4077 0.6410 0.035 Uiso 1 1 calc R U . . .
H17B H 0.4259 0.3112 0.6481 0.035 Uiso 1 1 calc R U . . .
C18 C 0.3164(2) 0.3489(2) 0.74051(14) 0.0279(8) Uani 1 1 d . . . . .
C19 C 0.3364(2) 0.3096(3) 0.80018(15) 0.0316(8) Uani 1 1 d . . . . .
H19 H 0.3469 0.2420 0.8067 0.038 Uiso 1 1 calc R U . . .
C20 C 0.3408(2) 0.3696(3) 0.85008(16) 0.0334(9) Uani 1 1 d . . . . .
H20 H 0.3544 0.3428 0.8908 0.040 Uiso 1 1 calc R U . . .
C21 C 0.3256(2) 0.4676(3) 0.84120(16) 0.0378(10) Uani 1 1 d . . . . .
H21 H 0.3303 0.5085 0.8758 0.045 Uiso 1 1 calc R U . . .
C22 C 0.3035(2) 0.5065(3) 0.78160(16) 0.0386(10) Uani 1 1 d . . . . .
H22 H 0.2916 0.5739 0.7752 0.046 Uiso 1 1 calc R U . . .
C23 C 0.2986(2) 0.4476(3) 0.73153(16) 0.0357(9) Uani 1 1 d . . . . .
H23 H 0.2830 0.4745 0.6907 0.043 Uiso 1 1 calc R U . . .
C24 C 0.3570(2) 0.1591(2) 0.70075(15) 0.0282(8) Uani 1 1 d . . . . .
H24A H 0.3805 0.1321 0.6705 0.034 Uiso 1 1 calc R U . . .
H24B H 0.4009 0.1672 0.7415 0.034 Uiso 1 1 calc R U . . .
C25 C 0.2933(2) 0.0900(2) 0.70771(14) 0.0278(8) Uani 1 1 d . . . . .
H25A H 0.2792 0.1083 0.7447 0.033 Uiso 1 1 calc R U . . .
H25B H 0.3140 0.0225 0.7134 0.033 Uiso 1 1 calc R U . . .
C26 C 0.2276(2) 0.0246(2) 0.57973(14) 0.0271(8) Uani 1 1 d . . . . .
C27 C 0.1911(3) 0.0476(3) 0.51697(16) 0.0520(12) Uani 1 1 d . . . . .
H27 H 0.1540 0.1000 0.5051 0.062 Uiso 1 1 calc R U . . .
C28 C 0.2084(3) -0.0051(3) 0.47170(18) 0.0690(16) Uani 1 1 d . . . . .
H28 H 0.1821 0.0105 0.4289 0.083 Uiso 1 1 calc R U . . .
C29 C 0.2630(3) -0.0792(3) 0.48768(17) 0.0478(11) Uani 1 1 d . . . . .
H29 H 0.2753 -0.1145 0.4563 0.057 Uiso 1 1 calc R U . . .
C30 C 0.2999(2) -0.1024(3) 0.54931(16) 0.0397(10) Uani 1 1 d . . . . .
H30 H 0.3383 -0.1535 0.5607 0.048 Uiso 1 1 calc R U . . .
C31 C 0.2816(2) -0.0517(2) 0.59532(15) 0.0313(9) Uani 1 1 d . . . . .
H31 H 0.3063 -0.0697 0.6379 0.038 Uiso 1 1 calc R U . . .
C32 C 0.1237(2) 0.0367(2) 0.65402(15) 0.0268(8) Uani 1 1 d . . . . .
C33 C 0.0719(2) -0.0266(3) 0.61195(16) 0.0344(9) Uani 1 1 d . . . . .
H33 H 0.0807 -0.0429 0.5743 0.041 Uiso 1 1 calc R U . . .
C34 C 0.0074(2) -0.0662(3) 0.62446(18) 0.0419(10) Uani 1 1 d . . . . .
H34 H -0.0279 -0.1097 0.5954 0.050 Uiso 1 1 calc R U . . .
C35 C -0.0060(2) -0.0430(3) 0.67880(18) 0.0415(10) Uani 1 1 d . . . . .
H35 H -0.0507 -0.0699 0.6871 0.050 Uiso 1 1 calc R U . . .
C36 C 0.0458(2) 0.0194(3) 0.72108(17) 0.0366(9) Uani 1 1 d . . . . .
H36 H 0.0372 0.0349 0.7589 0.044 Uiso 1 1 calc R U . . .
C37 C 0.1097(2) 0.0591(2) 0.70880(15) 0.0315(9) Uani 1 1 d . . . . .
H37 H 0.1449 0.1025 0.7381 0.038 Uiso 1 1 calc R U . . .
B B 0.6231(3) 0.3169(3) 0.67092(17) 0.0258(9) Uani 1 1 d . . . . .
C38 C 0.5907(2) 0.3258(3) 0.73008(15) 0.0334(9) Uani 1 1 d . . . . .
C39 C 0.6010(2) 0.2489(3) 0.77296(15) 0.0422(10) Uani 1 1 d . . . . .
H39 H 0.6297 0.1926 0.7683 0.051 Uiso 1 1 calc R U . . .
C40 C 0.5707(3) 0.2520(4) 0.82190(17) 0.0569(13) Uani 1 1 d . . . . .
H40 H 0.5783 0.1984 0.8497 0.068 Uiso 1 1 calc R U . . .
C41 C 0.5299(3) 0.3332(5) 0.8296(2) 0.0700(17) Uani 1 1 d . . . . .
H41 H 0.5090 0.3360 0.8628 0.084 Uiso 1 1 calc R U . . .
C42 C 0.5193(2) 0.4096(4) 0.78985(19) 0.0607(14) Uani 1 1 d . . . . .
H42 H 0.4909 0.4655 0.7953 0.073 Uiso 1 1 calc R U . . .
C43 C 0.5496(2) 0.4066(3) 0.74155(17) 0.0420(10) Uani 1 1 d . . . . .
H43 H 0.5422 0.4617 0.7150 0.050 Uiso 1 1 calc R U . . .
C44 C 0.6264(2) 0.4233(2) 0.64072(15) 0.0294(8) Uani 1 1 d . . . . .
C45 C 0.5567(2) 0.4724(3) 0.60446(16) 0.0394(10) Uani 1 1 d . . . . .
H45 H 0.5061 0.4422 0.5976 0.047 Uiso 1 1 calc R U . . .
C46 C 0.5580(3) 0.5631(3) 0.57793(17) 0.0429(10) Uani 1 1 d . . . . .
H46 H 0.5090 0.5933 0.5532 0.051 Uiso 1 1 calc R U . . .
C47 C 0.6303(3) 0.6090(3) 0.58763(16) 0.0415(10) Uani 1 1 d . . . . .
H47 H 0.6316 0.6712 0.5699 0.050 Uiso 1 1 calc R U . . .
C48 C 0.7004(3) 0.5646(3) 0.62299(16) 0.0368(9) Uani 1 1 d . . . . .
H48 H 0.7507 0.5958 0.6299 0.044 Uiso 1 1 calc R U . . .
C49 C 0.6978(2) 0.4733(3) 0.64884(14) 0.0315(9) Uani 1 1 d . . . . .
H49 H 0.7472 0.4437 0.6732 0.038 Uiso 1 1 calc R U . . .
C50 C 0.7135(2) 0.2699(2) 0.69462(15) 0.0268(8) Uani 1 1 d . . . . .
C51 C 0.7709(2) 0.2860(3) 0.75400(15) 0.0331(9) Uani 1 1 d . . . . .
H51 H 0.7561 0.3251 0.7827 0.040 Uiso 1 1 calc R U . . .
C52 C 0.8476(2) 0.2481(3) 0.77284(16) 0.0398(9) Uani 1 1 d . . . . .
H52 H 0.8841 0.2614 0.8137 0.048 Uiso 1 1 calc R U . . .
C53 C 0.8720(2) 0.1908(3) 0.73300(16) 0.0371(9) Uani 1 1 d . . . . .
H53 H 0.9246 0.1636 0.7458 0.044 Uiso 1 1 calc R U . . .
C54 C 0.8171(2) 0.1741(3) 0.67347(17) 0.0375(9) Uani 1 1 d . . . . .
H54 H 0.8323 0.1350 0.6450 0.045 Uiso 1 1 calc R U . . .
C55 C 0.7412(2) 0.2135(3) 0.65537(16) 0.0334(9) Uani 1 1 d . . . . .
H55 H 0.7056 0.2016 0.6140 0.040 Uiso 1 1 calc R U . . .
C56 C 0.5629(2) 0.2446(2) 0.61705(14) 0.0246(8) Uani 1 1 d . . . . .
C57 C 0.5539(2) 0.2546(2) 0.55357(15) 0.0309(8) Uani 1 1 d . . . . .
H57 H 0.5801 0.3074 0.5417 0.037 Uiso 1 1 calc R U . . .
C58 C 0.5090(2) 0.1916(3) 0.50781(15) 0.0340(9) Uani 1 1 d . . . . .
H58 H 0.5062 0.2006 0.4658 0.041 Uiso 1 1 calc R U . . .
C59 C 0.4679(2) 0.1150(3) 0.52280(15) 0.0344(9) Uani 1 1 d . . . . .
H59 H 0.4360 0.0721 0.4913 0.041 Uiso 1 1 calc R U . . .
C60 C 0.4744(2) 0.1026(2) 0.58443(16) 0.0335(9) Uani 1 1 d . . . . .
H60 H 0.4467 0.0506 0.5957 0.040 Uiso 1 1 calc R U . . .
C61 C 0.5213(2) 0.1660(2) 0.62998(15) 0.0286(8) Uani 1 1 d . . . . .
H61 H 0.5253 0.1551 0.6721 0.034 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni S1 2.2342(11) . ?
Ni S2 2.3448(10) . ?
Ni P1 2.1733(10) . ?
Ni P2 2.1516(11) . ?
Ni P3 2.2174(11) . ?
S1 C1 1.680(3) . ?
S2 C1 1.674(4) . ?
C1 C2 1.503(5) . ?
C2 H2A 0.990 . ?
C2 H2B 0.990 . ?
C2 C3 1.487(6) . ?
C3 H3A 0.980 . ?
C3 H3B 0.980 . ?
C3 H3C 0.980 . ?
P1 C4 1.816(3) . ?
P1 C10 1.826(3) . ?
P1 C16 1.822(4) . ?
P2 C17 1.830(3) . ?
P2 C18 1.803(3) . ?
P2 C24 1.826(3) . ?
P3 C25 1.826(3) . ?
P3 C26 1.811(3) . ?
P3 C32 1.819(4) . ?
C4 C5 1.393(5) . ?
C4 C9 1.394(5) . ?
C5 H5 0.950 . ?
C5 C6 1.394(4) . ?
C6 H6 0.950 . ?
C6 C7 1.378(5) . ?
C7 H7 0.950 . ?
C7 C8 1.362(5) . ?
C8 H8 0.950 . ?
C8 C9 1.396(4) . ?
C9 H9 0.950 . ?
C10 C11 1.390(5) . ?
C10 C15 1.379(5) . ?
C11 H11 0.950 . ?
C11 C12 1.382(5) . ?
C12 H12 0.950 . ?
C12 C13 1.382(6) . ?
C13 H13 0.950 . ?
C13 C14 1.364(5) . ?
C14 H14 0.950 . ?
C14 C15 1.386(5) . ?
C15 H15 0.950 . ?
C16 H16A 0.990 . ?
C16 H16B 0.990 . ?
C16 C17 1.534(4) . ?
C17 H17A 0.990 . ?
C17 H17B 0.990 . ?
C18 C19 1.392(4) . ?
C18 C23 1.392(5) . ?
C19 H19 0.950 . ?
C19 C20 1.386(5) . ?
C20 H20 0.950 . ?
C20 C21 1.374(5) . ?
C21 H21 0.950 . ?
C21 C22 1.386(5) . ?
C22 H22 0.950 . ?
C22 C23 1.378(5) . ?
C23 H23 0.950 . ?
C24 H24A 0.990 . ?
C24 H24B 0.990 . ?
C24 C25 1.524(5) . ?
C25 H25A 0.990 . ?
C25 H25B 0.990 . ?
C26 C27 1.389(5) . ?
C26 C31 1.379(5) . ?
C27 H27 0.950 . ?
C27 C28 1.379(5) . ?
C28 H28 0.950 . ?
C28 C29 1.364(6) . ?
C29 H29 0.950 . ?
C29 C30 1.368(5) . ?
C30 H30 0.950 . ?
C30 C31 1.387(5) . ?
C31 H31 0.950 . ?
C32 C33 1.383(5) . ?
C32 C37 1.389(4) . ?
C33 H33 0.950 . ?
C33 C34 1.378(5) . ?
C34 H34 0.950 . ?
C34 C35 1.377(5) . ?
C35 H35 0.950 . ?
C35 C36 1.377(5) . ?
C36 H36 0.950 . ?
C36 C37 1.368(5) . ?
C37 H37 0.950 . ?
B C38 1.642(5) . ?
B C44 1.626(5) . ?
B C50 1.634(5) . ?
B C56 1.653(5) . ?
C38 C39 1.410(5) . ?
C38 C43 1.401(5) . ?
C39 H39 0.950 . ?
C39 C40 1.395(5) . ?
C40 H40 0.950 . ?
C40 C41 1.374(7) . ?
C41 H41 0.950 . ?
C41 C42 1.357(7) . ?
C42 H42 0.950 . ?
C42 C43 1.382(5) . ?
C43 H43 0.950 . ?
C44 C45 1.398(5) . ?
C44 C49 1.393(5) . ?
C45 H45 0.950 . ?
C45 C46 1.390(5) . ?
C46 H46 0.950 . ?
C46 C47 1.374(5) . ?
C47 H47 0.950 . ?
C47 C48 1.368(5) . ?
C48 H48 0.950 . ?
C48 C49 1.394(5) . ?
C49 H49 0.950 . ?
C50 C51 1.402(5) . ?
C50 C55 1.395(5) . ?
C51 H51 0.950 . ?
C51 C52 1.377(5) . ?
C52 H52 0.950 . ?
C52 C53 1.379(5) . ?
C53 H53 0.950 . ?
C53 C54 1.389(5) . ?
C54 H54 0.950 . ?
C54 C55 1.374(5) . ?
C55 H55 0.950 . ?
C56 C57 1.408(4) . ?
C56 C61 1.394(4) . ?
C57 H57 0.950 . ?
C57 C58 1.378(5) . ?
C58 H58 0.950 . ?
C58 C59 1.387(5) . ?
C59 H59 0.950 . ?
C59 C60 1.381(5) . ?
C60 H60 0.950 . ?
C60 C61 1.391(5) . ?
C61 H61 0.950 . ?

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
S1 Ni S2 75.60(4) . . ?
S1 Ni P1 95.75(4) . . ?
S1 Ni P2 176.27(4) . . ?
S1 Ni P3 94.35(4) . . ?
S2 Ni P1 125.86(4) . . ?
S2 Ni P2 100.73(4) . . ?
S2 Ni P3 102.95(4) . . ?
P1 Ni P2 85.88(4) . . ?
P1 Ni P3 131.15(4) . . ?
P2 Ni P3 87.06(4) . . ?
Ni S1 C1 86.86(13) . . ?
Ni S2 C1 83.43(13) . . ?
S1 C1 S2 113.7(2) . . ?
S1 C1 C2 121.9(3) . . ?
S2 C1 C2 124.4(3) . . ?
C1 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
C1 C2 C3 114.2(4) . . ?
H2A C2 H2B 107.6 . . ?
H2A C2 C3 108.7 . . ?
H2B C2 C3 108.7 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Ni P1 C4 117.99(11) . . ?
Ni P1 C10 116.62(11) . . ?
Ni P1 C16 106.29(11) . . ?
C4 P1 C10 102.65(15) . . ?
C4 P1 C16 107.98(16) . . ?
C10 P1 C16 104.32(17) . . ?
Ni P2 C17 110.75(11) . . ?
Ni P2 C18 113.27(12) . . ?
Ni P2 C24 109.82(12) . . ?
C17 P2 C18 107.51(15) . . ?
C17 P2 C24 107.41(16) . . ?
C18 P2 C24 107.85(15) . . ?
Ni P3 C25 107.10(11) . . ?
Ni P3 C26 113.05(11) . . ?
Ni P3 C32 118.19(11) . . ?
C25 P3 C26 105.16(16) . . ?
C25 P3 C32 106.24(15) . . ?
C26 P3 C32 106.17(15) . . ?
P1 C4 C5 118.0(2) . . ?
P1 C4 C9 122.6(3) . . ?
C5 C4 C9 119.4(3) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(3) . . ?
H5 C5 C6 119.9 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.5(3) . . ?
H6 C6 C7 120.2 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.8(3) . . ?
H7 C7 C8 119.6 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.6(3) . . ?
H8 C8 C9 119.7 . . ?
C4 C9 C8 119.4(3) . . ?
C4 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
P1 C10 C11 121.4(3) . . ?
P1 C10 C15 119.5(3) . . ?
C11 C10 C15 119.1(3) . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(4) . . ?
H11 C11 C12 119.9 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(4) . . ?
H12 C12 C13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(4) . . ?
H13 C13 C14 120.0 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(4) . . ?
H14 C14 C15 119.8 . . ?
C10 C15 C14 120.3(4) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
P1 C16 H16A 110.5 . . ?
P1 C16 H16B 110.5 . . ?
P1 C16 C17 106.2(2) . . ?
H16A C16 H16B 108.7 . . ?
H16A C16 C17 110.5 . . ?
H16B C16 C17 110.5 . . ?
P2 C17 C16 108.4(2) . . ?
P2 C17 H17A 110.0 . . ?
P2 C17 H17B 110.0 . . ?
C16 C17 H17A 110.0 . . ?
C16 C17 H17B 110.0 . . ?
H17A C17 H17B 108.4 . . ?
P2 C18 C19 122.7(3) . . ?
P2 C18 C23 117.9(2) . . ?
C19 C18 C23 119.4(3) . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.7(3) . . ?
H19 C19 C20 120.2 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(3) . . ?
H20 C20 C21 119.7 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(3) . . ?
H21 C21 C22 120.1 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.1(3) . . ?
H22 C22 C23 119.9 . . ?
C18 C23 C22 120.3(3) . . ?
C18 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
P2 C24 H24A 110.0 . . ?
P2 C24 H24B 110.0 . . ?
P2 C24 C25 108.7(2) . . ?
H24A C24 H24B 108.3 . . ?
H24A C24 C25 110.0 . . ?
H24B C24 C25 110.0 . . ?
P3 C25 C24 108.0(2) . . ?
P3 C25 H25A 110.1 . . ?
P3 C25 H25B 110.1 . . ?
C24 C25 H25A 110.1 . . ?
C24 C25 H25B 110.1 . . ?
H25A C25 H25B 108.4 . . ?
P3 C26 C27 118.3(3) . . ?
P3 C26 C31 123.4(2) . . ?
C27 C26 C31 118.3(3) . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.5(4) . . ?
H27 C27 C28 119.7 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.7(4) . . ?
H28 C28 C29 119.6 . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C30 119.4(3) . . ?
H29 C29 C30 120.3 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.5(4) . . ?
H30 C30 C31 119.7 . . ?
C26 C31 C30 120.5(3) . . ?
C26 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
P3 C32 C33 121.9(3) . . ?
P3 C32 C37 119.0(3) . . ?
C33 C32 C37 118.9(3) . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(3) . . ?
H33 C33 C34 119.9 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.4(4) . . ?
H34 C34 C35 119.8 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.7(4) . . ?
H35 C35 C36 120.1 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.1(3) . . ?
H36 C36 C37 119.9 . . ?
C32 C37 C36 120.7(3) . . ?
C32 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C38 B C44 110.8(3) . . ?
C38 B C50 109.6(3) . . ?
C38 B C56 109.7(3) . . ?
C44 B C50 108.8(3) . . ?
C44 B C56 109.5(3) . . ?
C50 B C56 108.3(3) . . ?
B C38 C39 121.1(3) . . ?
B C38 C43 124.3(3) . . ?
C39 C38 C43 114.6(3) . . ?
C38 C39 H39 118.7 . . ?
C38 C39 C40 122.6(4) . . ?
H39 C39 C40 118.7 . . ?
C39 C40 H40 120.3 . . ?
C39 C40 C41 119.4(4) . . ?
H40 C40 C41 120.3 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.1(4) . . ?
H41 C41 C42 119.9 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.5(5) . . ?
H42 C42 C43 119.8 . . ?
C38 C43 C42 122.8(4) . . ?
C38 C43 H43 118.6 . . ?
C42 C43 H43 118.6 . . ?
B C44 C45 122.1(3) . . ?
B C44 C49 123.4(3) . . ?
C45 C44 C49 114.5(3) . . ?
C44 C45 H45 118.4 . . ?
C44 C45 C46 123.2(4) . . ?
H45 C45 C46 118.4 . . ?
C45 C46 H46 120.2 . . ?
C45 C46 C47 119.7(4) . . ?
H46 C46 C47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C46 C47 C48 119.7(4) . . ?
H47 C47 C48 120.2 . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.7(4) . . ?
H48 C48 C49 120.1 . . ?
C44 C49 C48 123.2(4) . . ?
C44 C49 H49 118.4 . . ?
C48 C49 H49 118.4 . . ?
B C50 C51 123.8(3) . . ?
B C50 C55 121.8(3) . . ?
C51 C50 C55 114.3(3) . . ?
C50 C51 H51 118.4 . . ?
C50 C51 C52 123.3(3) . . ?
H51 C51 C52 118.4 . . ?
C51 C52 H52 119.7 . . ?
C51 C52 C53 120.6(3) . . ?
H52 C52 C53 119.7 . . ?
C52 C53 H53 121.1 . . ?
C52 C53 C54 117.8(4) . . ?
H53 C53 C54 121.1 . . ?
C53 C54 H54 119.7 . . ?
C53 C54 C55 120.7(3) . . ?
H54 C54 C55 119.7 . . ?
C50 C55 C54 123.3(3) . . ?
C50 C55 H55 118.3 . . ?
C54 C55 H55 118.3 . . ?
B C56 C57 121.4(3) . . ?
B C56 C61 124.1(3) . . ?
C57 C56 C61 114.3(3) . . ?
C56 C57 H57 118.4 . . ?
C56 C57 C58 123.3(3) . . ?
H57 C57 C58 118.4 . . ?
C57 C58 H58 119.9 . . ?
C57 C58 C59 120.3(3) . . ?
H58 C58 C59 119.9 . . ?
C58 C59 H59 120.7 . . ?
C58 C59 C60 118.6(3) . . ?
H59 C59 C60 120.7 . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C61 120.1(3) . . ?
H60 C60 C61 120.0 . . ?
C56 C61 C60 123.4(3) . . ?
C56 C61 H61 118.3 . . ?
C60 C61 H61 118.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni S2 C1 S1 -5.49(16) . . . . ?
Ni S2 C1 C2 172.6(3) . . . . ?
Ni S1 C1 S2 5.73(17) . . . . ?
Ni S1 C1 C2 -172.4(3) . . . . ?
S1 C1 C2 C3 -131.1(4) . . . . ?
S2 C1 C2 C3 51.0(5) . . . . ?
Ni P1 C4 C5 85.5(3) . . . . ?
Ni P1 C4 C9 -92.6(3) . . . . ?
C10 P1 C4 C5 -44.2(3) . . . . ?
C10 P1 C4 C9 137.7(3) . . . . ?
C16 P1 C4 C5 -154.1(3) . . . . ?
C16 P1 C4 C9 27.9(3) . . . . ?
P1 C4 C5 C6 -179.1(3) . . . . ?
C9 C4 C5 C6 -1.0(5) . . . . ?
C4 C5 C6 C7 -0.4(5) . . . . ?
C5 C6 C7 C8 1.9(5) . . . . ?
C6 C7 C8 C9 -1.9(5) . . . . ?
P1 C4 C9 C8 179.0(3) . . . . ?
C5 C4 C9 C8 1.0(5) . . . . ?
C7 C8 C9 C4 0.5(5) . . . . ?
Ni P1 C10 C11 162.2(3) . . . . ?
Ni P1 C10 C15 -18.8(3) . . . . ?
C4 P1 C10 C11 -67.2(3) . . . . ?
C4 P1 C10 C15 111.8(3) . . . . ?
C16 P1 C10 C11 45.3(3) . . . . ?
C16 P1 C10 C15 -135.7(3) . . . . ?
P1 C10 C11 C12 -179.2(3) . . . . ?
C15 C10 C11 C12 1.8(6) . . . . ?
C10 C11 C12 C13 -0.8(6) . . . . ?
C11 C12 C13 C14 -0.6(7) . . . . ?
C12 C13 C14 C15 1.0(7) . . . . ?
P1 C10 C15 C14 179.5(3) . . . . ?
C11 C10 C15 C14 -1.5(6) . . . . ?
C13 C14 C15 C10 0.1(6) . . . . ?
Ni P1 C16 C17 -50.2(2) . . . . ?
C4 P1 C16 C17 -177.7(2) . . . . ?
C10 P1 C16 C17 73.6(2) . . . . ?
P1 C16 C17 P2 45.4(3) . . . . ?
Ni P2 C17 C16 -23.5(3) . . . . ?
C18 P2 C17 C16 -147.7(2) . . . . ?
C24 P2 C17 C16 96.4(3) . . . . ?
Ni P2 C18 C19 107.9(3) . . . . ?
Ni P2 C18 C23 -70.5(3) . . . . ?
C17 P2 C18 C19 -129.4(3) . . . . ?
C17 P2 C18 C23 52.2(3) . . . . ?
C24 P2 C18 C19 -13.8(3) . . . . ?
C24 P2 C18 C23 167.7(3) . . . . ?
P2 C18 C19 C20 179.6(3) . . . . ?
C23 C18 C19 C20 -2.0(5) . . . . ?
C18 C19 C20 C21 0.0(5) . . . . ?
C19 C20 C21 C22 1.9(6) . . . . ?
C20 C21 C22 C23 -1.6(6) . . . . ?
C21 C22 C23 C18 -0.4(6) . . . . ?
P2 C18 C23 C22 -179.3(3) . . . . ?
C19 C18 C23 C22 2.3(6) . . . . ?
Ni P2 C24 C25 -34.6(2) . . . . ?
C17 P2 C24 C25 -155.1(2) . . . . ?
C18 P2 C24 C25 89.3(2) . . . . ?
P2 C24 C25 P3 47.1(3) . . . . ?
Ni P3 C25 C24 -40.8(2) . . . . ?
C26 P3 C25 C24 79.8(2) . . . . ?
C32 P3 C25 C24 -167.9(2) . . . . ?
Ni P3 C26 C27 -36.1(3) . . . . ?
Ni P3 C26 C31 141.7(3) . . . . ?
C25 P3 C26 C27 -152.6(3) . . . . ?
C25 P3 C26 C31 25.2(3) . . . . ?
C32 P3 C26 C27 95.1(3) . . . . ?
C32 P3 C26 C31 -87.1(3) . . . . ?
P3 C26 C27 C28 178.2(4) . . . . ?
C31 C26 C27 C28 0.3(6) . . . . ?
C26 C27 C28 C29 -1.5(8) . . . . ?
C27 C28 C29 C30 1.1(8) . . . . ?
C28 C29 C30 C31 0.6(7) . . . . ?
P3 C26 C31 C30 -176.4(3) . . . . ?
C27 C26 C31 C30 1.4(6) . . . . ?
C29 C30 C31 C26 -1.9(6) . . . . ?
Ni P3 C32 C33 103.8(3) . . . . ?
Ni P3 C32 C37 -71.2(3) . . . . ?
C25 P3 C32 C33 -136.0(3) . . . . ?
C25 P3 C32 C37 49.0(3) . . . . ?
C26 P3 C32 C33 -24.4(3) . . . . ?
C26 P3 C32 C37 160.6(3) . . . . ?
P3 C32 C33 C34 -174.8(3) . . . . ?
C37 C32 C33 C34 0.2(5) . . . . ?
C32 C33 C34 C35 0.1(6) . . . . ?
C33 C34 C35 C36 -0.6(6) . . . . ?
C34 C35 C36 C37 0.8(6) . . . . ?
C35 C36 C37 C32 -0.5(6) . . . . ?
P3 C32 C37 C36 175.1(3) . . . . ?
C33 C32 C37 C36 0.0(5) . . . . ?
C44 B C38 C39 -164.4(3) . . . . ?
C44 B C38 C43 17.5(5) . . . . ?
C50 B C38 C39 -44.3(4) . . . . ?
C50 B C38 C43 137.6(3) . . . . ?
C56 B C38 C39 74.6(4) . . . . ?
C56 B C38 C43 -103.6(4) . . . . ?
B C38 C39 C40 -176.7(3) . . . . ?
C43 C38 C39 C40 1.6(5) . . . . ?
C38 C39 C40 C41 -0.7(6) . . . . ?
C39 C40 C41 C42 0.0(6) . . . . ?
C40 C41 C42 C43 -0.2(7) . . . . ?
C41 C42 C43 C38 1.3(6) . . . . ?
B C38 C43 C42 176.4(3) . . . . ?
C39 C38 C43 C42 -1.9(5) . . . . ?
C38 B C44 C45 -73.6(4) . . . . ?
C38 B C44 C49 106.0(4) . . . . ?
C50 B C44 C45 165.9(3) . . . . ?
C50 B C44 C49 -14.5(4) . . . . ?
C56 B C44 C45 47.6(4) . . . . ?
C56 B C44 C49 -132.8(3) . . . . ?
B C44 C45 C46 -179.7(3) . . . . ?
C49 C44 C45 C46 0.6(5) . . . . ?
C44 C45 C46 C47 -0.7(6) . . . . ?
C45 C46 C47 C48 0.4(5) . . . . ?
C46 C47 C48 C49 0.0(5) . . . . ?
B C44 C49 C48 -179.9(3) . . . . ?
C45 C44 C49 C48 -0.2(5) . . . . ?
C47 C48 C49 C44 -0.1(5) . . . . ?
C38 B C50 C51 -33.6(4) . . . . ?
C38 B C50 C55 149.6(3) . . . . ?
C44 B C50 C51 87.7(4) . . . . ?
C44 B C50 C55 -89.1(4) . . . . ?
C56 B C50 C51 -153.3(3) . . . . ?
C56 B C50 C55 29.9(4) . . . . ?
B C50 C51 C52 -178.2(3) . . . . ?
C55 C50 C51 C52 -1.2(5) . . . . ?
C50 C51 C52 C53 -0.1(6) . . . . ?
C51 C52 C53 C54 0.9(5) . . . . ?
C52 C53 C54 C55 -0.2(5) . . . . ?
C53 C54 C55 C50 -1.3(6) . . . . ?
B C50 C55 C54 179.0(3) . . . . ?
C51 C50 C55 C54 1.9(5) . . . . ?
C38 B C56 C57 152.8(3) . . . . ?
C38 B C56 C61 -31.6(5) . . . . ?
C44 B C56 C57 31.0(4) . . . . ?
C44 B C56 C61 -153.4(3) . . . . ?
C50 B C56 C57 -87.6(4) . . . . ?
C50 B C56 C61 88.1(4) . . . . ?
B C56 C57 C58 175.1(3) . . . . ?
C61 C56 C57 C58 -0.9(5) . . . . ?
C56 C57 C58 C59 1.7(6) . . . . ?
C57 C58 C59 C60 -1.2(5) . . . . ?
C58 C59 C60 C61 0.0(5) . . . . ?
C59 C60 C61 C56 0.9(6) . . . . ?
B C56 C61 C60 -176.3(3) . . . . ?
C57 C56 C61 C60 -0.4(5) . . . . ?

_refine_diff_density_max         0.450
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.067

_shelxl_version_number           2014-3


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF and hexane'
####################################################################### 
# 
# 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_rah140012_fa
_database_code_depnum_ccdc_archive 'CCDC 1033173'
_audit_update_record             
;
2014-11-07 deposited with the CCDC.
2015-01-06 downloaded from the CCDC.
;
_audit_creation_date             2014-06-13
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2014.05.21 svn.r2942 for OlexSys, GUI svn.r4846)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C41 H38 Ni P3 S2 +, C24 H20 B -, C4 H8 O'
_chemical_formula_sum            'C69 H66 B Ni O P3 S2'
_chemical_formula_weight         1137.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C69 H66 B1 O1 P3 S2 Ni1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   38.8301(16)
_cell_length_b                   16.6153(5)
_cell_length_c                   18.1236(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11692.9(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12293
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      28.7390
_cell_measurement_theta_min      3.6180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4784
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            52089
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.894
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector_area_resol_mean 10.3968
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -79.00  -52.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.9070  -57.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega  -80.00  -38.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.9070  -38.0000  -90.0000 42

#__ type_ start__ end____ width___ exp.time_
  3 omega   -4.00   41.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       10.4695  -99.0000  120.0000 45

#__ type_ start__ end____ width___ exp.time_
  4 omega  -16.00   19.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       10.4695   57.0000   30.0000 35

#__ type_ start__ end____ width___ exp.time_
  5 omega   -4.00   39.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       10.4695  -99.0000  -60.0000 43
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0072112000
_diffrn_orient_matrix_UB_12      0.0175893000
_diffrn_orient_matrix_UB_13      -0.0321376000
_diffrn_orient_matrix_UB_21      -0.0131760000
_diffrn_orient_matrix_UB_22      0.0176802000
_diffrn_orient_matrix_UB_23      0.0217051000
_diffrn_orient_matrix_UB_31      0.0103870000
_diffrn_orient_matrix_UB_32      0.0346695000
_diffrn_orient_matrix_UB_33      0.0052435000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9140
_reflns_number_total             11747
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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    'XT (Sheldrick, 2008)'
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         11747
_refine_ls_number_restraints     642
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.055
_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)+(0.0209P)²+17.0726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.1000
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C20(H20A,H20B), C21(H21A,H21B), C29(H29A,H29B), C2T(H2TA,
 H2TB), C1T(H1TA,H1TB), C3T(H3TA,H3TB), C4T(H4TA,H4TB)
3.b Aromatic/amide H refined with riding coordinates:
 C2B(H2B), C7(H7), C35(H35), C31(H31), C11(H11), C13(H13), C18B(H18B),
 C8B(H8B), C41(H41), C9(H9), C3(H3), C12B(H12B), C24B(H24B), C37(H37), C17(H17),
  C33(H33), C15B(H15B), C14B(H14B), C6B(H6B), C20B(H20C), C23(H23), C6(H6),
 C15(H15), C16B(H16B), C34(H34), C27(H27), C4(H4), C12(H12), C17B(H17B),
 C32(H32), C21B(H21C), C10(H10), C3B(H3B), C19(H19), C5B(H5B), C9B(H9B),
 C22B(H22B), C5(H5), C10B(H10B), C4B(H4B), C11B(H11B), C23B(H23B), C40(H40),
 C18(H18), C24(H24), C39(H39), C16(H16), C25(H25), C38(H38), C26(H26)
;
_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 0.89245(2) 0.19168(2) 0.59844(2) 0.01525(8) Uani 1 1 d . . . . .
S1 S 0.89209(2) 0.06323(4) 0.63452(4) 0.01973(14) Uani 1 1 d . . . . .
P1 P 0.86190(2) 0.16505(4) 0.49764(4) 0.01757(14) Uani 1 1 d . . . . .
S2 S 0.94833(2) 0.14868(4) 0.57681(4) 0.02077(14) Uani 1 1 d . . . . .
P2 P 0.89575(2) 0.31407(4) 0.56088(4) 0.01694(14) Uani 1 1 d . . . . .
P3 P 0.87641(2) 0.23992(4) 0.70655(4) 0.01727(14) Uani 1 1 d . . . . .
C30 C 0.83486(7) 0.20158(15) 0.73626(14) 0.0199(5) Uani 1 1 d . . . . .
C22 C 0.93855(7) 0.35762(15) 0.56302(14) 0.0200(5) Uani 1 1 d . . . . .
C14 C 0.82118(7) 0.11078(16) 0.50393(14) 0.0204(5) Uani 1 1 d . . . . .
C1 C 0.93364(7) 0.05825(15) 0.60500(13) 0.0196(5) Uani 1 1 d . . . . .
C2 C 0.95328(7) -0.01722(16) 0.60302(13) 0.0214(6) Uani 1 1 d . . . . .
C19B C 0.86705(7) 0.61258(15) 0.60361(14) 0.0222(6) Uani 1 1 d . . . . .
C28 C 0.86767(7) 0.37581(15) 0.61853(14) 0.0210(6) Uani 1 1 d . . . . .
H28A H 0.8739 0.4321 0.6133 0.025 Uiso 1 1 calc R . . . .
H28B H 0.8440 0.3695 0.6027 0.025 Uiso 1 1 calc R . . . .
C20 C 0.85030(7) 0.26264(15) 0.45602(14) 0.0218(6) Uani 1 1 d . . . . .
H20A H 0.8457 0.2555 0.4038 0.026 Uiso 1 1 calc R . . . .
H20B H 0.8295 0.2831 0.4791 0.026 Uiso 1 1 calc R . . . .
C8 C 0.88440(6) 0.10812(15) 0.42656(14) 0.0197(5) Uani 1 1 d . . . . .
C36 C 0.90451(7) 0.22817(15) 0.78619(14) 0.0221(6) Uani 1 1 d . . . . .
C21 C 0.87964(7) 0.32322(16) 0.46627(14) 0.0241(6) Uani 1 1 d . . . . .
H21A H 0.8713 0.3774 0.4576 0.029 Uiso 1 1 calc R . . . .
H21B H 0.8980 0.3121 0.4314 0.029 Uiso 1 1 calc R . . . .
C29 C 0.87109(7) 0.35047(15) 0.69938(14) 0.0219(6) Uani 1 1 d . . . . .
H29A H 0.8507 0.3669 0.7264 0.026 Uiso 1 1 calc R . . . .
H29B H 0.8908 0.3771 0.7213 0.026 Uiso 1 1 calc R . . . .
C1B C 0.89445(7) 0.62950(16) 0.73785(14) 0.0214(6) Uani 1 1 d . . . . .
C13B C 0.83048(7) 0.56897(15) 0.72348(14) 0.0208(6) Uani 1 1 d . . . . .
C7B C 0.84255(7) 0.72660(16) 0.69495(15) 0.0220(6) Uani 1 1 d . . . . .
C2B C 0.91695(7) 0.69462(17) 0.74378(15) 0.0254(6) Uani 1 1 d . . . . .
H2B H 0.9101 0.7441 0.7248 0.030 Uiso 1 1 calc R . . . .
C7 C 0.93663(8) -0.09116(16) 0.60957(15) 0.0283(6) Uani 1 1 d . . . . .
H7 H 0.9129 -0.0927 0.6156 0.034 Uiso 1 1 calc R . . . .
C35 C 0.80472(7) 0.24171(17) 0.71684(15) 0.0271(6) Uani 1 1 d . . . . .
H35 H 0.8060 0.2920 0.6945 0.033 Uiso 1 1 calc R . . . .
C31 C 0.83266(8) 0.12632(16) 0.77029(15) 0.0270(6) Uani 1 1 d . . . . .
H31 H 0.8525 0.0989 0.7840 0.032 Uiso 1 1 calc R . . . .
C11 C 0.91771(8) 0.01510(18) 0.32021(16) 0.0317(7) Uani 1 1 d . . . . .
H11 H 0.9288 -0.0158 0.2847 0.038 Uiso 1 1 calc R . . . .
C13 C 0.89118(7) 0.02677(16) 0.43907(15) 0.0254(6) Uani 1 1 d . . . . .
H13 H 0.8846 0.0033 0.4835 0.031 Uiso 1 1 calc R . . . .
C18B C 0.80975(7) 0.51858(15) 0.68020(16) 0.0237(6) Uani 1 1 d . . . . .
H18B H 0.8112 0.5228 0.6291 0.028 Uiso 1 1 calc R . . . .
C8B C 0.81849(7) 0.75139(17) 0.74773(16) 0.0275(6) Uani 1 1 d . . . . .
H8B H 0.8105 0.7138 0.7818 0.033 Uiso 1 1 calc R . . . .
C41 C 0.89332(8) 0.24874(17) 0.85694(15) 0.0320(7) Uani 1 1 d . . . . .
H41 H 0.8707 0.2649 0.8644 0.038 Uiso 1 1 calc R . . . .
C9 C 0.89483(7) 0.14224(17) 0.36006(15) 0.0285(6) Uani 1 1 d . . . . .
H9 H 0.8908 0.1965 0.3509 0.034 Uiso 1 1 calc R . . . .
C3 C 0.98911(7) -0.01611(18) 0.59337(16) 0.0305(7) Uani 1 1 d . . . . .
H3 H 1.0006 0.0327 0.5886 0.037 Uiso 1 1 calc R . . . .
C12B C 0.85314(7) 0.78724(16) 0.64601(16) 0.0288(6) Uani 1 1 d . . . . .
H12B H 0.8692 0.7745 0.6097 0.035 Uiso 1 1 calc R . . . .
C24B C 0.89774(8) 0.57683(16) 0.58028(16) 0.0277(6) Uani 1 1 d . . . . .
H24B H 0.9154 0.5695 0.6143 0.033 Uiso 1 1 calc R . . . .
C37 C 0.93840(7) 0.20434(18) 0.77587(16) 0.0303(7) Uani 1 1 d . . . . .
H37 H 0.9461 0.1908 0.7289 0.036 Uiso 1 1 calc R . . . .
C17 C 0.75751(8) 0.0344(2) 0.51335(17) 0.0379(8) Uani 1 1 d . . . . .
H17 H 0.7362 0.0092 0.5165 0.046 Uiso 1 1 calc R . . . .
C33 C 0.77079(8) 0.13252(19) 0.76322(17) 0.0369(7) Uani 1 1 d . . . . .
H33 H 0.7494 0.1089 0.7716 0.044 Uiso 1 1 calc R . . . .
C15B C 0.80332(7) 0.50450(19) 0.83058(17) 0.0339(7) Uani 1 1 d . . . . .
H15B H 0.8011 0.5010 0.8816 0.041 Uiso 1 1 calc R . . . .
C14B C 0.82600(7) 0.55953(17) 0.79984(15) 0.0271(6) Uani 1 1 d . . . . .
H14B H 0.8389 0.5918 0.8314 0.033 Uiso 1 1 calc R . . . .
C6B C 0.90643(7) 0.55762(17) 0.76890(16) 0.0280(6) Uani 1 1 d . . . . .
H6B H 0.8923 0.5125 0.7672 0.034 Uiso 1 1 calc R . . . .
C20B C 0.84261(8) 0.62525(17) 0.54801(16) 0.0310(7) Uani 1 1 d . . . . .
H20C H 0.8221 0.6506 0.5604 0.037 Uiso 1 1 calc R . . . .
C23 C 0.96185(7) 0.34045(18) 0.50752(16) 0.0307(7) Uani 1 1 d . . . . .
H23 H 0.9551 0.3085 0.4680 0.037 Uiso 1 1 calc R . . . .
C6 C 0.95519(9) -0.16237(18) 0.60713(16) 0.0346(7) Uani 1 1 d . . . . .
H6 H 0.9439 -0.2115 0.6114 0.042 Uiso 1 1 calc R . . . .
C15 C 0.80385(8) 0.1064(2) 0.56974(16) 0.0411(9) Uani 1 1 d . . . . .
H15 H 0.8136 0.1284 0.6120 0.049 Uiso 1 1 calc R . . . .
C16B C 0.78404(8) 0.45496(18) 0.78555(19) 0.0364(7) Uani 1 1 d . . . . .
H16B H 0.7692 0.4170 0.8058 0.044 Uiso 1 1 calc R . . . .
C34 C 0.77289(8) 0.2073(2) 0.73056(17) 0.0362(7) Uani 1 1 d . . . . .
H34 H 0.7529 0.2347 0.7177 0.043 Uiso 1 1 calc R . . . .
C27 C 0.94894(8) 0.4061(2) 0.62101(17) 0.0361(7) Uani 1 1 d . . . . .
H27 H 0.9334 0.4196 0.6581 0.043 Uiso 1 1 calc R . . . .
C4 C 1.00732(8) -0.08730(19) 0.59100(17) 0.0374(7) Uani 1 1 d . . . . .
H4 H 1.0311 -0.0863 0.5844 0.045 Uiso 1 1 calc R . . . .
C12 C 0.90760(8) -0.01921(17) 0.38606(16) 0.0310(7) Uani 1 1 d . . . . .
H12 H 0.9118 -0.0735 0.3948 0.037 Uiso 1 1 calc R . . . .
C17B C 0.78712(7) 0.46262(16) 0.70992(18) 0.0310(7) Uani 1 1 d . . . . .
H17B H 0.7740 0.4302 0.6789 0.037 Uiso 1 1 calc R . . . .
C32 C 0.80048(8) 0.09293(18) 0.78335(16) 0.0341(7) Uani 1 1 d . . . . .
H32 H 0.7989 0.0429 0.8061 0.041 Uiso 1 1 calc R . . . .
O1T O 0.76816(8) 0.3167(2) 0.50479(16) 0.0760(9) Uani 1 1 d . . . . .
C21B C 0.84762(10) 0.60180(18) 0.47555(17) 0.0405(8) Uani 1 1 d . . . . .
H21C H 0.8307 0.6117 0.4405 0.049 Uiso 1 1 calc R . . . .
C10 C 0.91123(8) 0.09534(19) 0.30741(16) 0.0350(7) Uani 1 1 d . . . . .
H10 H 0.9179 0.1184 0.2629 0.042 Uiso 1 1 calc R . . . .
C3B C 0.94932(8) 0.6889(2) 0.77695(17) 0.0356(7) Uani 1 1 d . . . . .
H3B H 0.9635 0.7339 0.7795 0.043 Uiso 1 1 calc R . . . .
C19 C 0.80656(7) 0.0750(2) 0.44256(16) 0.0367(8) Uani 1 1 d . . . . .
H19 H 0.8180 0.0765 0.3975 0.044 Uiso 1 1 calc R . . . .
C5B C 0.93857(8) 0.5509(2) 0.80222(17) 0.0358(7) Uani 1 1 d . . . . .
H5B H 0.9455 0.5019 0.8221 0.043 Uiso 1 1 calc R . . . .
C9B C 0.80595(8) 0.82963(19) 0.75157(19) 0.0381(8) Uani 1 1 d . . . . .
H9B H 0.7900 0.8433 0.7878 0.046 Uiso 1 1 calc R . . . .
C22B C 0.87763(10) 0.56379(19) 0.45527(17) 0.0424(8) Uani 1 1 d . . . . .
H22B H 0.8809 0.5465 0.4070 0.051 Uiso 1 1 calc R . . . .
C5 C 0.99057(8) -0.15997(19) 0.59834(16) 0.0357(7) Uani 1 1 d . . . . .
H5 H 1.0031 -0.2077 0.5974 0.043 Uiso 1 1 calc R . . . .
C10B C 0.81692(8) 0.88674(19) 0.7024(2) 0.0408(8) Uani 1 1 d . . . . .
H10B H 0.8084 0.9390 0.7047 0.049 Uiso 1 1 calc R . . . .
C4B C 0.96015(8) 0.6168(2) 0.80579(17) 0.0380(7) Uani 1 1 d . . . . .
H4B H 0.9818 0.6124 0.8275 0.046 Uiso 1 1 calc R . . . .
C11B C 0.84068(8) 0.86554(18) 0.64951(19) 0.0387(8) Uani 1 1 d . . . . .
H11B H 0.8484 0.9038 0.6159 0.046 Uiso 1 1 calc R . . . .
C23B C 0.90275(9) 0.55182(18) 0.50754(17) 0.0380(8) Uani 1 1 d . . . . .
H23B H 0.9233 0.5268 0.4943 0.046 Uiso 1 1 calc R . . . .
C40 C 0.91590(9) 0.24520(19) 0.91604(17) 0.0402(8) Uani 1 1 d . . . . .
H40 H 0.9084 0.2590 0.9631 0.048 Uiso 1 1 calc R . . . .
C18 C 0.77480(8) 0.0367(2) 0.44795(17) 0.0423(8) Uani 1 1 d . . . . .
H18 H 0.7653 0.0124 0.4065 0.051 Uiso 1 1 calc R . . . .
C24 C 0.99501(8) 0.3703(2) 0.51025(18) 0.0385(8) Uani 1 1 d . . . . .
H24 H 1.0103 0.3594 0.4720 0.046 Uiso 1 1 calc R . . . .
C39 C 0.94960(9) 0.2211(2) 0.90502(17) 0.0419(8) Uani 1 1 d . . . . .
H39 H 0.9647 0.2188 0.9448 0.050 Uiso 1 1 calc R . . . .
B1B B 0.85838(8) 0.63454(18) 0.69039(16) 0.0199(6) Uani 1 1 d . . . . .
C16 C 0.77180(9) 0.0693(2) 0.57401(18) 0.0534(11) Uani 1 1 d . . . . .
H16 H 0.7600 0.0684 0.6187 0.064 Uiso 1 1 calc R . . . .
C25 C 1.00544(8) 0.4157(2) 0.56872(19) 0.0440(8) Uani 1 1 d . . . . .
H25 H 1.0281 0.4339 0.5713 0.053 Uiso 1 1 calc R . . . .
C38 C 0.96089(9) 0.2006(2) 0.83554(18) 0.0412(8) Uani 1 1 d . . . . .
H38 H 0.9836 0.1842 0.8285 0.049 Uiso 1 1 calc R . . . .
C26 C 0.98253(8) 0.4347(2) 0.62385(19) 0.0488(9) Uani 1 1 d . . . . .
H26 H 0.9895 0.4667 0.6632 0.059 Uiso 1 1 calc R . . . .
C2T C 0.72338(10) 0.2558(3) 0.4334(2) 0.0613(11) Uani 1 1 d . . . . .
H2TA H 0.7125 0.2625 0.3856 0.074 Uiso 1 1 calc R . . . .
H2TB H 0.7221 0.1996 0.4478 0.074 Uiso 1 1 calc R . . . .
C1T C 0.75997(10) 0.2854(3) 0.4326(2) 0.0729(13) Uani 1 1 d . . . . .
H1TA H 0.7755 0.2416 0.4202 0.088 Uiso 1 1 calc R . . . .
H1TB H 0.7626 0.3273 0.3957 0.088 Uiso 1 1 calc R . . . .
C3T C 0.70755(12) 0.3088(3) 0.4898(2) 0.0694(12) Uani 1 1 d . . . . .
H3TA H 0.6869 0.2851 0.5106 0.083 Uiso 1 1 calc R . . . .
H3TB H 0.7022 0.3615 0.4699 0.083 Uiso 1 1 calc R . . . .
C4T C 0.73652(13) 0.3129(3) 0.5461(2) 0.0803(14) Uani 1 1 d . . . . .
H4TA H 0.7340 0.3602 0.5770 0.096 Uiso 1 1 calc R . . . .
H4TB H 0.7363 0.2655 0.5774 0.096 Uiso 1 1 calc R . . . .


_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 2.2321(7) . ?
Ni1 P1 2.2227(7) . ?
Ni1 S2 2.3179(7) . ?
Ni1 P2 2.1484(7) . ?
Ni1 P3 2.2066(7) . ?
S1 C1 1.702(3) . ?
P1 C14 1.824(3) . ?
P1 C20 1.844(3) . ?
P1 C8 1.821(3) . ?
S2 C1 1.686(3) . ?
P2 C22 1.813(3) . ?
P2 C28 1.825(3) . ?
P2 C21 1.832(3) . ?
P3 C30 1.816(3) . ?
P3 C36 1.820(3) . ?
P3 C29 1.853(3) . ?
C30 C35 1.392(4) . ?
C30 C31 1.397(4) . ?
C22 C23 1.383(4) . ?
C22 C27 1.385(4) . ?
C14 C15 1.371(4) . ?
C14 C19 1.383(4) . ?
C1 C2 1.468(4) . ?
C2 C7 1.393(4) . ?
C2 C3 1.402(4) . ?
C19B C24B 1.397(4) . ?
C19B C20B 1.400(4) . ?
C19B B1B 1.649(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.530(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.532(4) . ?
C8 C13 1.396(4) . ?
C8 C9 1.392(4) . ?
C36 C41 1.396(4) . ?
C36 C37 1.387(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C1B C2B 1.395(4) . ?
C1B C6B 1.400(4) . ?
C1B B1B 1.646(4) . ?
C13B C18B 1.402(4) . ?
C13B C14B 1.404(4) . ?
C13B B1B 1.649(4) . ?
C7B C8B 1.399(4) . ?
C7B C12B 1.404(4) . ?
C7B B1B 1.651(4) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.397(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.386(4) . ?
C35 H35 0.9300 . ?
C35 C34 1.384(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.388(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.380(4) . ?
C11 C10 1.376(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.383(4) . ?
C18B H18B 0.9300 . ?
C18B C17B 1.388(4) . ?
C8B H8B 0.9300 . ?
C8B C9B 1.390(4) . ?
C41 H41 0.9300 . ?
C41 C40 1.385(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.387(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(4) . ?
C12B H12B 0.9300 . ?
C12B C11B 1.390(4) . ?
C24B H24B 0.9300 . ?
C24B C23B 1.396(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.392(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.363(4) . ?
C17 C16 1.362(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.379(4) . ?
C33 C32 1.377(5) . ?
C15B H15B 0.9300 . ?
C15B C14B 1.386(4) . ?
C15B C16B 1.380(4) . ?
C14B H14B 0.9300 . ?
C6B H6B 0.9300 . ?
C6B C5B 1.391(4) . ?
C20B H20C 0.9300 . ?
C20B C21B 1.383(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.381(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.383(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.390(4) . ?
C16B H16B 0.9300 . ?
C16B C17B 1.382(4) . ?
C34 H34 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.389(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(4) . ?
C12 H12 0.9300 . ?
C17B H17B 0.9300 . ?
C32 H32 0.9300 . ?
O1T C1T 1.444(5) . ?
O1T C4T 1.440(5) . ?
C21B H21C 0.9300 . ?
C21B C22B 1.376(5) . ?
C10 H10 0.9300 . ?
C3B H3B 0.9300 . ?
C3B C4B 1.374(4) . ?
C19 H19 0.9300 . ?
C19 C18 1.391(4) . ?
C5B H5B 0.9300 . ?
C5B C4B 1.380(4) . ?
C9B H9B 0.9300 . ?
C9B C10B 1.370(5) . ?
C22B H22B 0.9300 . ?
C22B C23B 1.374(5) . ?
C5 H5 0.9300 . ?
C10B H10B 0.9300 . ?
C10B C11B 1.376(5) . ?
C4B H4B 0.9300 . ?
C11B H11B 0.9300 . ?
C23B H23B 0.9300 . ?
C40 H40 0.9300 . ?
C40 C39 1.383(5) . ?
C18 H18 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.362(5) . ?
C39 H39 0.9300 . ?
C39 C38 1.376(5) . ?
C16 H16 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.374(5) . ?
C38 H38 0.9300 . ?
C26 H26 0.9300 . ?
C2T H2TA 0.9700 . ?
C2T H2TB 0.9700 . ?
C2T C1T 1.504(5) . ?
C2T C3T 1.483(6) . ?
C1T H1TA 0.9700 . ?
C1T H1TB 0.9700 . ?
C3T H3TA 0.9700 . ?
C3T H3TB 0.9700 . ?
C3T C4T 1.520(6) . ?
C4T H4TA 0.9700 . ?
C4T H4TB 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
S1 Ni1 S2 76.16(2) . . ?
P1 Ni1 S1 92.70(3) . . ?
P1 Ni1 S2 107.41(3) . . ?
P2 Ni1 S1 176.60(3) . . ?
P2 Ni1 P1 87.70(3) . . ?
P2 Ni1 S2 100.50(3) . . ?
P2 Ni1 P3 87.39(3) . . ?
P3 Ni1 S1 94.90(3) . . ?
P3 Ni1 P1 130.66(3) . . ?
P3 Ni1 S2 121.76(3) . . ?
C1 S1 Ni1 87.05(9) . . ?
C14 P1 Ni1 120.64(9) . . ?
C14 P1 C20 104.38(12) . . ?
C20 P1 Ni1 106.95(9) . . ?
C8 P1 Ni1 115.38(8) . . ?
C8 P1 C14 101.73(12) . . ?
C8 P1 C20 106.54(12) . . ?
C1 S2 Ni1 84.64(9) . . ?
C22 P2 Ni1 115.19(8) . . ?
C22 P2 C28 108.11(12) . . ?
C22 P2 C21 107.46(12) . . ?
C28 P2 Ni1 108.36(8) . . ?
C28 P2 C21 106.57(13) . . ?
C21 P2 Ni1 110.79(9) . . ?
C30 P3 Ni1 112.74(8) . . ?
C30 P3 C36 105.06(12) . . ?
C30 P3 C29 105.64(12) . . ?
C36 P3 Ni1 119.75(9) . . ?
C36 P3 C29 103.22(12) . . ?
C29 P3 Ni1 109.22(9) . . ?
C35 C30 P3 120.3(2) . . ?
C35 C30 C31 119.3(3) . . ?
C31 C30 P3 120.0(2) . . ?
C23 C22 P2 120.1(2) . . ?
C23 C22 C27 118.8(3) . . ?
C27 C22 P2 121.1(2) . . ?
C15 C14 P1 120.4(2) . . ?
C15 C14 C19 118.4(2) . . ?
C19 C14 P1 121.2(2) . . ?
S2 C1 S1 111.88(15) . . ?
C2 C1 S1 122.8(2) . . ?
C2 C1 S2 125.3(2) . . ?
C7 C2 C1 120.7(2) . . ?
C7 C2 C3 118.8(2) . . ?
C3 C2 C1 120.5(2) . . ?
C24B C19B C20B 115.1(3) . . ?
C24B C19B B1B 123.8(2) . . ?
C20B C19B B1B 121.0(2) . . ?
P2 C28 H28A 109.7 . . ?
P2 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C29 C28 P2 109.97(17) . . ?
C29 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
P1 C20 H20A 109.6 . . ?
P1 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 P1 110.27(18) . . ?
C21 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
C13 C8 P1 118.6(2) . . ?
C9 C8 P1 122.7(2) . . ?
C9 C8 C13 118.7(2) . . ?
C41 C36 P3 121.0(2) . . ?
C37 C36 P3 119.5(2) . . ?
C37 C36 C41 119.3(3) . . ?
P2 C21 H21A 110.0 . . ?
P2 C21 H21B 110.1 . . ?
C20 C21 P2 108.24(17) . . ?
C20 C21 H21A 110.1 . . ?
C20 C21 H21B 110.0 . . ?
H21A C21 H21B 108.4 . . ?
P3 C29 H29A 109.6 . . ?
P3 C29 H29B 109.6 . . ?
C28 C29 P3 110.46(17) . . ?
C28 C29 H29A 109.6 . . ?
C28 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C2B C1B C6B 115.0(2) . . ?
C2B C1B B1B 122.3(2) . . ?
C6B C1B B1B 122.4(2) . . ?
C18B C13B C14B 114.4(2) . . ?
C18B C13B B1B 124.6(2) . . ?
C14B C13B B1B 120.9(2) . . ?
C8B C7B C12B 114.6(3) . . ?
C8B C7B B1B 123.8(2) . . ?
C12B C7B B1B 121.6(2) . . ?
C1B C2B H2B 118.5 . . ?
C1B C2B C3B 123.0(3) . . ?
C3B C2B H2B 118.5 . . ?
C2 C7 H7 119.7 . . ?
C6 C7 C2 120.6(3) . . ?
C6 C7 H7 119.7 . . ?
C30 C35 H35 119.7 . . ?
C34 C35 C30 120.5(3) . . ?
C34 C35 H35 119.7 . . ?
C30 C31 H31 120.4 . . ?
C32 C31 C30 119.2(3) . . ?
C32 C31 H31 120.4 . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.6(3) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 C8 120.6(3) . . ?
C12 C13 H13 119.7 . . ?
C13B C18B H18B 118.4 . . ?
C17B C18B C13B 123.1(3) . . ?
C17B C18B H18B 118.4 . . ?
C7B C8B H8B 118.5 . . ?
C9B C8B C7B 122.9(3) . . ?
C9B C8B H8B 118.5 . . ?
C36 C41 H41 119.9 . . ?
C40 C41 C36 120.2(3) . . ?
C40 C41 H41 119.9 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 119.9 . . ?
C7B C12B H12B 118.6 . . ?
C11B C12B C7B 122.8(3) . . ?
C11B C12B H12B 118.6 . . ?
C19B C24B H24B 119.0 . . ?
C23B C24B C19B 122.1(3) . . ?
C23B C24B H24B 119.0 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.2(3) . . ?
C38 C37 H37 119.9 . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.3(3) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.7(3) . . ?
C14B C15B H15B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C16B C15B C14B 120.0(3) . . ?
C13B C14B H14B 118.4 . . ?
C15B C14B C13B 123.3(3) . . ?
C15B C14B H14B 118.4 . . ?
C1B C6B H6B 118.6 . . ?
C5B C6B C1B 122.8(3) . . ?
C5B C6B H6B 118.6 . . ?
C19B C20B H20C 118.5 . . ?
C21B C20B C19B 123.1(3) . . ?
C21B C20B H20C 118.5 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.7(3) . . ?
C24 C23 H23 119.7 . . ?
C7 C6 H6 120.2 . . ?
C5 C6 C7 119.7(3) . . ?
C5 C6 H6 120.2 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.7(3) . . ?
C16 C15 H15 119.6 . . ?
C15B C16B H16B 120.5 . . ?
C15B C16B C17B 119.0(3) . . ?
C17B C16B H16B 120.5 . . ?
C35 C34 H34 119.9 . . ?
C33 C34 C35 120.1(3) . . ?
C33 C34 H34 119.9 . . ?
C22 C27 H27 120.0 . . ?
C22 C27 C26 120.1(3) . . ?
C26 C27 H27 120.0 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C11 C12 C13 120.3(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C18B C17B H17B 120.0 . . ?
C16B C17B C18B 120.1(3) . . ?
C16B C17B H17B 120.0 . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.2(3) . . ?
C33 C32 H32 119.4 . . ?
C4T O1T C1T 105.5(3) . . ?
C20B C21B H21C 119.9 . . ?
C22B C21B C20B 120.1(3) . . ?
C22B C21B H21C 119.9 . . ?
C11 C10 C9 120.8(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C2B C3B H3B 120.1 . . ?
C4B C3B C2B 119.9(3) . . ?
C4B C3B H3B 120.1 . . ?
C14 C19 H19 119.9 . . ?
C14 C19 C18 120.3(3) . . ?
C18 C19 H19 119.9 . . ?
C6B C5B H5B 120.0 . . ?
C4B C5B C6B 120.1(3) . . ?
C4B C5B H5B 120.0 . . ?
C8B C9B H9B 119.8 . . ?
C10B C9B C8B 120.4(3) . . ?
C10B C9B H9B 119.8 . . ?
C21B C22B H22B 120.5 . . ?
C23B C22B C21B 118.9(3) . . ?
C23B C22B H22B 120.5 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.8 . . ?
C9B C10B H10B 120.5 . . ?
C9B C10B C11B 119.0(3) . . ?
C11B C10B H10B 120.5 . . ?
C3B C4B C5B 119.2(3) . . ?
C3B C4B H4B 120.4 . . ?
C5B C4B H4B 120.4 . . ?
C12B C11B H11B 119.8 . . ?
C10B C11B C12B 120.3(3) . . ?
C10B C11B H11B 119.8 . . ?
C24B C23B H23B 119.7 . . ?
C22B C23B C24B 120.6(3) . . ?
C22B C23B H23B 119.7 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 C41 120.0(3) . . ?
C39 C40 H40 120.0 . . ?
C17 C18 C19 120.7(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24 119.9 . . ?
C40 C39 H39 119.8 . . ?
C38 C39 C40 120.3(3) . . ?
C38 C39 H39 119.8 . . ?
C19B B1B C7B 109.2(2) . . ?
C1B B1B C19B 108.3(2) . . ?
C1B B1B C13B 109.6(2) . . ?
C1B B1B C7B 109.7(2) . . ?
C13B B1B C19B 109.6(2) . . ?
C13B B1B C7B 110.4(2) . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0(3) . . ?
C39 C38 H38 120.0 . . ?
C27 C26 H26 119.9 . . ?
C25 C26 C27 120.2(3) . . ?
C25 C26 H26 119.9 . . ?
H2TA C2T H2TB 109.3 . . ?
C1T C2T H2TA 111.4 . . ?
C1T C2T H2TB 111.4 . . ?
C3T C2T H2TA 111.4 . . ?
C3T C2T H2TB 111.4 . . ?
C3T C2T C1T 101.7(4) . . ?
O1T C1T C2T 108.5(3) . . ?
O1T C1T H1TA 110.0 . . ?
O1T C1T H1TB 110.0 . . ?
C2T C1T H1TA 110.0 . . ?
C2T C1T H1TB 110.0 . . ?
H1TA C1T H1TB 108.4 . . ?
C2T C3T H3TA 111.7 . . ?
C2T C3T H3TB 111.7 . . ?
C2T C3T C4T 100.5(4) . . ?
H3TA C3T H3TB 109.4 . . ?
C4T C3T H3TA 111.7 . . ?
C4T C3T H3TB 111.7 . . ?
O1T C4T C3T 106.5(3) . . ?
O1T C4T H4TA 110.4 . . ?
O1T C4T H4TB 110.4 . . ?
C3T C4T H4TA 110.4 . . ?
C3T C4T H4TB 110.4 . . ?
H4TA C4T H4TB 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 S1 C1 S2 4.79(12) . . . . ?
Ni1 S1 C1 C2 -173.6(2) . . . . ?
Ni1 P1 C14 C15 19.3(3) . . . . ?
Ni1 P1 C14 C19 -162.4(2) . . . . ?
Ni1 P1 C20 C21 35.7(2) . . . . ?
Ni1 P1 C8 C13 71.9(2) . . . . ?
Ni1 P1 C8 C9 -108.7(2) . . . . ?
Ni1 S2 C1 S1 -4.63(12) . . . . ?
Ni1 S2 C1 C2 173.7(2) . . . . ?
Ni1 P2 C22 C23 79.7(2) . . . . ?
Ni1 P2 C22 C27 -98.0(2) . . . . ?
Ni1 P2 C28 C29 41.68(19) . . . . ?
Ni1 P2 C21 C20 33.7(2) . . . . ?
Ni1 P3 C30 C35 -89.4(2) . . . . ?
Ni1 P3 C30 C31 82.2(2) . . . . ?
Ni1 P3 C36 C41 -171.78(19) . . . . ?
Ni1 P3 C36 C37 13.2(3) . . . . ?
Ni1 P3 C29 C28 18.1(2) . . . . ?
S1 C1 C2 C7 14.5(3) . . . . ?
S1 C1 C2 C3 -166.5(2) . . . . ?
P1 C14 C15 C16 176.1(3) . . . . ?
P1 C14 C19 C18 -177.4(3) . . . . ?
P1 C20 C21 P2 -43.4(2) . . . . ?
P1 C8 C13 C12 178.7(2) . . . . ?
P1 C8 C9 C10 -178.6(2) . . . . ?
S2 C1 C2 C7 -163.6(2) . . . . ?
S2 C1 C2 C3 15.4(4) . . . . ?
P2 C22 C23 C24 -177.1(2) . . . . ?
P2 C22 C27 C26 175.9(3) . . . . ?
P2 C28 C29 P3 -37.0(2) . . . . ?
P3 C30 C35 C34 171.2(2) . . . . ?
P3 C30 C31 C32 -171.1(2) . . . . ?
P3 C36 C41 C40 -175.1(2) . . . . ?
P3 C36 C37 C38 175.4(2) . . . . ?
C30 P3 C36 C41 -43.8(3) . . . . ?
C30 P3 C36 C37 141.2(2) . . . . ?
C30 P3 C29 C28 -103.40(19) . . . . ?
C30 C35 C34 C33 -0.5(4) . . . . ?
C30 C31 C32 C33 0.2(4) . . . . ?
C22 P2 C28 C29 -83.8(2) . . . . ?
C22 P2 C21 C20 160.28(18) . . . . ?
C22 C23 C24 C25 1.5(5) . . . . ?
C22 C27 C26 C25 0.8(6) . . . . ?
C14 P1 C20 C21 164.65(18) . . . . ?
C14 P1 C8 C13 -60.5(2) . . . . ?
C14 P1 C8 C9 118.9(2) . . . . ?
C14 C15 C16 C17 2.2(6) . . . . ?
C14 C19 C18 C17 0.5(5) . . . . ?
C1 C2 C7 C6 179.5(3) . . . . ?
C1 C2 C3 C4 -179.5(3) . . . . ?
C2 C7 C6 C5 0.2(4) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C19B C24B C23B C22B 1.9(4) . . . . ?
C19B C20B C21B C22B 0.3(5) . . . . ?
C28 P2 C22 C23 -158.9(2) . . . . ?
C28 P2 C22 C27 23.3(3) . . . . ?
C28 P2 C21 C20 -84.0(2) . . . . ?
C20 P1 C14 C15 -100.8(3) . . . . ?
C20 P1 C14 C19 77.5(3) . . . . ?
C20 P1 C8 C13 -169.6(2) . . . . ?
C20 P1 C8 C9 9.8(3) . . . . ?
C8 P1 C14 C15 148.5(3) . . . . ?
C8 P1 C14 C19 -33.2(3) . . . . ?
C8 P1 C20 C21 -88.2(2) . . . . ?
C8 C13 C12 C11 0.5(4) . . . . ?
C8 C9 C10 C11 -0.6(5) . . . . ?
C36 P3 C30 C35 138.5(2) . . . . ?
C36 P3 C30 C31 -49.9(2) . . . . ?
C36 P3 C29 C28 146.55(19) . . . . ?
C36 C41 C40 C39 -0.1(5) . . . . ?
C36 C37 C38 C39 -0.5(5) . . . . ?
C21 P2 C22 C23 -44.3(3) . . . . ?
C21 P2 C22 C27 138.0(2) . . . . ?
C21 P2 C28 C29 160.94(18) . . . . ?
C29 P3 C30 C35 29.8(2) . . . . ?
C29 P3 C30 C31 -158.6(2) . . . . ?
C29 P3 C36 C41 66.6(2) . . . . ?
C29 P3 C36 C37 -108.3(2) . . . . ?
C1B C2B C3B C4B -0.2(5) . . . . ?
C1B C6B C5B C4B 0.1(5) . . . . ?
C13B C18B C17B C16B 0.5(4) . . . . ?
C7B C8B C9B C10B 0.2(5) . . . . ?
C7B C12B C11B C10B 0.0(5) . . . . ?
C2B C1B C6B C5B -1.0(4) . . . . ?
C2B C1B B1B C19B 86.4(3) . . . . ?
C2B C1B B1B C13B -154.1(2) . . . . ?
C2B C1B B1B C7B -32.7(3) . . . . ?
C2B C3B C4B C5B -0.7(5) . . . . ?
C7 C2 C3 C4 -0.5(4) . . . . ?
C7 C6 C5 C4 -0.9(5) . . . . ?
C35 C30 C31 C32 0.6(4) . . . . ?
C31 C30 C35 C34 -0.5(4) . . . . ?
C13 C8 C9 C10 0.8(4) . . . . ?
C18B C13B C14B C15B 0.7(4) . . . . ?
C18B C13B B1B C19B -17.6(3) . . . . ?
C18B C13B B1B C1B -136.3(2) . . . . ?
C18B C13B B1B C7B 102.7(3) . . . . ?
C8B C7B C12B C11B -0.2(4) . . . . ?
C8B C7B B1B C19B 148.7(2) . . . . ?
C8B C7B B1B C1B -92.8(3) . . . . ?
C8B C7B B1B C13B 28.1(3) . . . . ?
C8B C9B C10B C11B -0.4(5) . . . . ?
C41 C36 C37 C38 0.4(4) . . . . ?
C41 C40 C39 C38 0.0(5) . . . . ?
C9 C8 C13 C12 -0.7(4) . . . . ?
C3 C2 C7 C6 0.5(4) . . . . ?
C3 C4 C5 C6 0.9(5) . . . . ?
C12B C7B C8B C9B 0.1(4) . . . . ?
C12B C7B B1B C19B -32.8(3) . . . . ?
C12B C7B B1B C1B 85.7(3) . . . . ?
C12B C7B B1B C13B -153.4(2) . . . . ?
C24B C19B C20B C21B 2.2(4) . . . . ?
C24B C19B B1B C1B 14.4(3) . . . . ?
C24B C19B B1B C13B -105.0(3) . . . . ?
C24B C19B B1B C7B 133.9(3) . . . . ?
C37 C36 C41 C40 -0.1(4) . . . . ?
C15B C16B C17B C18B 1.0(4) . . . . ?
C14B C13B C18B C17B -1.3(4) . . . . ?
C14B C13B B1B C19B 162.0(2) . . . . ?
C14B C13B B1B C1B 43.3(3) . . . . ?
C14B C13B B1B C7B -77.7(3) . . . . ?
C14B C15B C16B C17B -1.6(4) . . . . ?
C6B C1B C2B C3B 1.1(4) . . . . ?
C6B C1B B1B C19B -87.1(3) . . . . ?
C6B C1B B1B C13B 32.4(3) . . . . ?
C6B C1B B1B C7B 153.8(2) . . . . ?
C6B C5B C4B C3B 0.8(5) . . . . ?
C20B C19B C24B C23B -3.3(4) . . . . ?
C20B C19B B1B C1B -169.0(2) . . . . ?
C20B C19B B1B C13B 71.5(3) . . . . ?
C20B C19B B1B C7B -49.6(3) . . . . ?
C20B C21B C22B C23B -1.9(5) . . . . ?
C23 C22 C27 C26 -1.9(5) . . . . ?
C23 C24 C25 C26 -2.6(5) . . . . ?
C15 C14 C19 C18 1.0(5) . . . . ?
C16B C15B C14B C13B 0.7(5) . . . . ?
C34 C33 C32 C31 -1.1(4) . . . . ?
C27 C22 C23 C24 0.7(4) . . . . ?
C12 C11 C10 C9 0.4(5) . . . . ?
C32 C33 C34 C35 1.2(5) . . . . ?
C21B C22B C23B C24B 0.8(5) . . . . ?
C10 C11 C12 C13 -0.3(5) . . . . ?
C19 C14 C15 C16 -2.3(5) . . . . ?
C9B C10B C11B C12B 0.3(5) . . . . ?
C40 C39 C38 C37 0.3(5) . . . . ?
C18 C17 C16 C15 -0.6(6) . . . . ?
C24 C25 C26 C27 1.5(6) . . . . ?
B1B C19B C24B C23B 173.4(3) . . . . ?
B1B C19B C20B C21B -174.6(3) . . . . ?
B1B C1B C2B C3B -172.9(3) . . . . ?
B1B C1B C6B C5B 172.9(3) . . . . ?
B1B C13B C18B C17B 178.4(2) . . . . ?
B1B C13B C14B C15B -179.0(3) . . . . ?
B1B C7B C8B C9B 178.7(3) . . . . ?
B1B C7B C12B C11B -178.8(3) . . . . ?
C16 C17 C18 C19 -0.7(6) . . . . ?
C2T C3T C4T O1T 38.5(5) . . . . ?
C1T O1T C4T C3T -20.8(5) . . . . ?
C1T C2T C3T C4T -39.4(4) . . . . ?
C3T C2T C1T O1T 29.0(5) . . . . ?
C4T O1T C1T C2T -5.0(5) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 0 -2 0.0571 -1.0000 -0.0000 -2.0000 0.0715 -0.0302 -0.0209
1 0 2 0.0571 1.0000 0.0000 2.0000 -0.0715 0.0302 0.0209
3 2 0 0.1170 3.0000 2.0000 0.0000 0.0135 -0.0042 0.1005
-1 0 0 0.1353 -0.9999 -0.0000 0.0000 0.0072 0.0132 -0.0104
1 0 0 0.1093 0.9999 0.0000 -0.0000 -0.0072 -0.0132 0.0104
0 1 0 0.1025 0.0001 1.0000 0.0000 0.0176 0.0177 0.0347
0 -1 0 0.1025 -0.0001 -1.0000 -0.0000 -0.0176 -0.0177 -0.0347
5 -1 1 0.0866 4.9994 -1.0000 0.9999 -0.0858 -0.0618 0.0225
-4 1 1 0.0879 -3.9994 1.0000 1.0001 0.0143 0.0921 -0.0016
1 -1 2 0.0543 0.9999 -1.0000 2.0000 -0.0891 0.0126 -0.0138

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF and hexane'
####################################################################### 
# 
# 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_rah140018
_database_code_depnum_ccdc_archive 'CCDC 1033174'
_audit_update_record             
;
2014-11-07 deposited with the CCDC.
2015-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/5
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H40 Ni P3 S2 +,C24 H20 B -,C4 H8 O'
_chemical_formula_sum            'C70 H68 B Ni O P3 S2'
_chemical_formula_weight         1151.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0029 0.0015 '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 0.0014 0.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0833 0.0894 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1002 0.1169 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.2326 1.0569 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0101 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.850(4)
_cell_length_b                   14.817(4)
_cell_length_c                   15.464(4)
_cell_angle_alpha                98.073(3)
_cell_angle_beta                 106.188(3)
_cell_angle_gamma                97.124(3)
_cell_volume                     2972.7(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      27.42

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_F_000             1212
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.452
_shelx_estimated_absorpt_T_min   0.960
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.6889
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Diamond beamline I19'
_diffrn_measurement_device_type  'Rigaku Saturn 724+ on kappa diffractometer'
_diffrn_measurement_method       'wide-frame ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30189
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.352
_diffrn_reflns_theta_max         27.430
_diffrn_reflns_theta_full        24.415
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             13997
_reflns_number_gt                10328
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Rigaku CrystalClear'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_structure_solution    SHELXT
_computing_structure_refinement  SHELXL-2014/5
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0658P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0093(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         13997
_refine_ls_number_parameters     705
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1259
_refine_ls_wR_factor_gt          0.1118
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni 0.76442(2) 0.70045(2) 0.38553(2) 0.01549(9) Uani 1 1 d . . . . .
P1 P 0.76595(5) 0.83278(4) 0.33364(4) 0.01710(13) Uani 1 1 d . . . . .
P2 P 0.61059(4) 0.65718(4) 0.29162(4) 0.01542(13) Uani 1 1 d . . . . .
P3 P 0.81122(5) 0.58480(4) 0.30650(4) 0.01689(13) Uani 1 1 d . . . . .
C1 C 0.88298(18) 0.89052(15) 0.31894(15) 0.0200(5) Uani 1 1 d . . . . .
C2 C 0.8941(2) 0.89756(18) 0.23311(17) 0.0281(6) Uani 1 1 d . . . . .
H2 H 0.8376 0.8767 0.1794 0.034 Uiso 1 1 calc R U . . .
C3 C 0.9884(2) 0.9354(2) 0.22684(18) 0.0373(7) Uani 1 1 d . . . . .
H3 H 0.9962 0.9402 0.1684 0.045 Uiso 1 1 calc R U . . .
C4 C 1.0713(2) 0.9661(2) 0.30485(19) 0.0350(6) Uani 1 1 d . . . . .
H4 H 1.1355 0.9914 0.2997 0.042 Uiso 1 1 calc R U . . .
C5 C 1.0603(2) 0.95985(18) 0.38999(17) 0.0290(6) Uani 1 1 d . . . . .
H5 H 1.1169 0.9812 0.4435 0.035 Uiso 1 1 calc R U . . .
C6 C 0.96719(19) 0.92257(16) 0.39723(16) 0.0249(5) Uani 1 1 d . . . . .
H6 H 0.9600 0.9186 0.4560 0.030 Uiso 1 1 calc R U . . .
C7 C 0.72046(17) 0.92557(15) 0.39451(15) 0.0181(5) Uani 1 1 d . . . . .
C8 C 0.7221(2) 1.01252(16) 0.36876(17) 0.0271(6) Uani 1 1 d . . . . .
H8 H 0.7518 1.0254 0.3224 0.032 Uiso 1 1 calc R U . . .
C9 C 0.6803(2) 1.07986(16) 0.41095(18) 0.0305(6) Uani 1 1 d . . . . .
H9 H 0.6802 1.1383 0.3923 0.037 Uiso 1 1 calc R U . . .
C10 C 0.6390(2) 1.06254(17) 0.47980(17) 0.0277(6) Uani 1 1 d . . . . .
H10 H 0.6111 1.1092 0.5086 0.033 Uiso 1 1 calc R U . . .
C11 C 0.6380(2) 0.97764(17) 0.50681(17) 0.0260(5) Uani 1 1 d . . . . .
H11 H 0.6099 0.9660 0.5544 0.031 Uiso 1 1 calc R U . . .
C12 C 0.67858(18) 0.90865(16) 0.46392(15) 0.0213(5) Uani 1 1 d . . . . .
H12 H 0.6775 0.8501 0.4823 0.026 Uiso 1 1 calc R U . . .
C13 C 0.67016(18) 0.80652(15) 0.21963(14) 0.0195(5) Uani 1 1 d . . . . .
H13A H 0.6548 0.8645 0.1981 0.023 Uiso 1 1 calc R U . . .
H13B H 0.6959 0.7700 0.1749 0.023 Uiso 1 1 calc R U . . .
C14 C 0.57446(17) 0.75105(15) 0.22935(15) 0.0187(5) Uani 1 1 d . . . . .
H14A H 0.5259 0.7247 0.1680 0.022 Uiso 1 1 calc R U . . .
H14B H 0.5407 0.7920 0.2633 0.022 Uiso 1 1 calc R U . . .
C15 C 0.50841(17) 0.62167(15) 0.33837(14) 0.0178(5) Uani 1 1 d . . . . .
C16 C 0.44069(18) 0.68001(17) 0.35369(15) 0.0230(5) Uani 1 1 d . . . . .
H16 H 0.4477 0.7406 0.3401 0.028 Uiso 1 1 calc R U . . .
C17 C 0.36335(19) 0.64946(18) 0.38867(17) 0.0265(5) Uani 1 1 d . . . . .
H17 H 0.3173 0.6892 0.3989 0.032 Uiso 1 1 calc R U . . .
C18 C 0.35261(19) 0.56059(18) 0.40903(16) 0.0267(5) Uani 1 1 d . . . . .
H18 H 0.2986 0.5395 0.4319 0.032 Uiso 1 1 calc R U . . .
C19 C 0.42063(19) 0.50350(17) 0.39582(16) 0.0253(5) Uani 1 1 d . . . . .
H19 H 0.4137 0.4432 0.4100 0.030 Uiso 1 1 calc R U . . .
C20 C 0.49895(18) 0.53369(16) 0.36199(15) 0.0204(5) Uani 1 1 d . . . . .
H20 H 0.5466 0.4946 0.3547 0.025 Uiso 1 1 calc R U . . .
C21 C 0.60926(17) 0.55678(15) 0.20527(14) 0.0187(5) Uani 1 1 d . . . . .
H21A H 0.5878 0.4988 0.2250 0.022 Uiso 1 1 calc R U . . .
H21B H 0.5594 0.5590 0.1460 0.022 Uiso 1 1 calc R U . . .
C22 C 0.71432(17) 0.55724(16) 0.19322(14) 0.0197(5) Uani 1 1 d . . . . .
H22A H 0.7273 0.6039 0.1560 0.024 Uiso 1 1 calc R U . . .
H22B H 0.7180 0.4958 0.1608 0.024 Uiso 1 1 calc R U . . .
C23 C 0.80963(18) 0.47781(15) 0.35295(15) 0.0188(5) Uani 1 1 d . . . . .
C24 C 0.75934(18) 0.39176(16) 0.30115(16) 0.0222(5) Uani 1 1 d . . . . .
H24 H 0.7229 0.3864 0.2382 0.027 Uiso 1 1 calc R U . . .
C25 C 0.7624(2) 0.31320(17) 0.34182(18) 0.0272(5) Uani 1 1 d . . . . .
H25 H 0.7276 0.2545 0.3065 0.033 Uiso 1 1 calc R U . . .
C26 C 0.8161(2) 0.32045(17) 0.43353(18) 0.0276(6) Uani 1 1 d . . . . .
H26 H 0.8186 0.2668 0.4607 0.033 Uiso 1 1 calc R U . . .
C27 C 0.86619(19) 0.40646(17) 0.48568(16) 0.0247(5) Uani 1 1 d . . . . .
H27 H 0.9026 0.4117 0.5486 0.030 Uiso 1 1 calc R U . . .
C28 C 0.86285(18) 0.48471(16) 0.44551(16) 0.0219(5) Uani 1 1 d . . . . .
H28 H 0.8970 0.5434 0.4813 0.026 Uiso 1 1 calc R U . . .
C29 C 0.93198(17) 0.59851(15) 0.28000(14) 0.0184(5) Uani 1 1 d . . . . .
C30 C 0.9696(2) 0.52302(16) 0.24615(17) 0.0258(5) Uani 1 1 d . . . . .
H30 H 0.9342 0.4621 0.2398 0.031 Uiso 1 1 calc R U . . .
C31 C 1.0584(2) 0.53591(18) 0.22165(19) 0.0309(6) Uani 1 1 d . . . . .
H31 H 1.0837 0.4839 0.1988 0.037 Uiso 1 1 calc R U . . .
C32 C 1.1102(2) 0.62397(18) 0.23029(19) 0.0309(6) Uani 1 1 d . . . . .
H32 H 1.1704 0.6327 0.2123 0.037 Uiso 1 1 calc R U . . .
C33 C 1.0742(2) 0.69943(19) 0.2652(2) 0.0399(7) Uani 1 1 d . . . . .
H33 H 1.1104 0.7601 0.2721 0.048 Uiso 1 1 calc R U . . .
C34 C 0.9853(2) 0.68674(17) 0.2903(2) 0.0312(6) Uani 1 1 d . . . . .
H34 H 0.9610 0.7388 0.3145 0.037 Uiso 1 1 calc R U . . .
C35 C 0.85064(17) 0.70741(15) 0.56936(15) 0.0175(5) Uani 1 1 d . . . . .
C36 C 0.90040(17) 0.70984(15) 0.66674(15) 0.0188(5) Uani 1 1 d . . . . .
C37 C 1.00671(19) 0.72648(16) 0.70082(15) 0.0230(5) Uani 1 1 d . . . . .
H37 H 1.0464 0.7356 0.6606 0.028 Uiso 1 1 calc R U . . .
C38 C 1.05494(19) 0.72977(16) 0.79336(15) 0.0228(5) Uani 1 1 d . . . . .
H38 H 1.1274 0.7394 0.8154 0.027 Uiso 1 1 calc R U . . .
C39 C 0.99860(18) 0.71908(16) 0.85400(15) 0.0218(5) Uani 1 1 d . . . . .
C40 C 0.89258(19) 0.70253(16) 0.81954(15) 0.0215(5) Uani 1 1 d . . . . .
H40 H 0.8530 0.6951 0.8601 0.026 Uiso 1 1 calc R U . . .
C41 C 0.84364(18) 0.69670(15) 0.72686(15) 0.0202(5) Uani 1 1 d . . . . .
H41 H 0.7712 0.6837 0.7044 0.024 Uiso 1 1 calc R U . . .
C42 C 1.0508(2) 0.7237(2) 0.95456(16) 0.0316(6) Uani 1 1 d . . . . .
H42A H 1.0139 0.7567 0.9908 0.047 Uiso 1 1 calc R U . . .
H42B H 1.1211 0.7565 0.9707 0.047 Uiso 1 1 calc R U . . .
H42C H 1.0513 0.6608 0.9674 0.047 Uiso 1 1 calc R U . . .
S1 S 0.91297(4) 0.74336(4) 0.49657(4) 0.02155(14) Uani 1 1 d . . . . .
S2 S 0.72636(4) 0.66795(4) 0.51194(4) 0.01786(13) Uani 1 1 d . . . . .
B B 0.6249(2) 0.75729(18) -0.08428(17) 0.0189(5) Uani 1 1 d . . . . .
C43 C 0.68817(18) 0.85730(15) -0.01994(15) 0.0202(5) Uani 1 1 d . . . . .
C44 C 0.6474(2) 0.91776(16) 0.03226(15) 0.0235(5) Uani 1 1 d . . . . .
H44 H 0.5804 0.8988 0.0350 0.028 Uiso 1 1 calc R U . . .
C45 C 0.7006(2) 1.00506(17) 0.08073(17) 0.0309(6) Uani 1 1 d . . . . .
H45 H 0.6698 1.0436 0.1157 0.037 Uiso 1 1 calc R U . . .
C46 C 0.7977(2) 1.03506(18) 0.07764(18) 0.0347(7) Uani 1 1 d . . . . .
H46 H 0.8340 1.0943 0.1101 0.042 Uiso 1 1 calc R U . . .
C47 C 0.8414(2) 0.97770(18) 0.02671(17) 0.0302(6) Uani 1 1 d . . . . .
H47 H 0.9077 0.9981 0.0229 0.036 Uiso 1 1 calc R U . . .
C48 C 0.7886(2) 0.89046(17) -0.01881(16) 0.0252(5) Uani 1 1 d . . . . .
H48 H 0.8216 0.8512 -0.0507 0.030 Uiso 1 1 calc R U . . .
C49 C 0.69525(18) 0.67495(16) -0.07025(15) 0.0194(5) Uani 1 1 d . . . . .
C50 C 0.77731(18) 0.67742(16) 0.00805(15) 0.0216(5) Uani 1 1 d . . . . .
H50 H 0.7955 0.7302 0.0556 0.026 Uiso 1 1 calc R U . . .
C51 C 0.83343(19) 0.60547(17) 0.01904(16) 0.0252(5) Uani 1 1 d . . . . .
H51 H 0.8889 0.6103 0.0730 0.030 Uiso 1 1 calc R U . . .
C52 C 0.8083(2) 0.52712(17) -0.04869(17) 0.0262(5) Uani 1 1 d . . . . .
H52 H 0.8465 0.4782 -0.0418 0.031 Uiso 1 1 calc R U . . .
C53 C 0.72636(19) 0.52107(16) -0.12683(17) 0.0246(5) Uani 1 1 d . . . . .
H53 H 0.7075 0.4674 -0.1734 0.030 Uiso 1 1 calc R U . . .
C54 C 0.67218(18) 0.59384(16) -0.13648(16) 0.0219(5) Uani 1 1 d . . . . .
H54 H 0.6168 0.5885 -0.1906 0.026 Uiso 1 1 calc R U . . .
C55 C 0.59503(18) 0.76767(15) -0.19394(15) 0.0193(5) Uani 1 1 d . . . . .
C56 C 0.66018(19) 0.82156(16) -0.22959(16) 0.0234(5) Uani 1 1 d . . . . .
H56 H 0.7211 0.8583 -0.1885 0.028 Uiso 1 1 calc R U . . .
C57 C 0.6389(2) 0.82324(17) -0.32279(16) 0.0246(5) Uani 1 1 d . . . . .
H57 H 0.6855 0.8602 -0.3439 0.030 Uiso 1 1 calc R U . . .
C58 C 0.5506(2) 0.77171(17) -0.38490(16) 0.0253(5) Uani 1 1 d . . . . .
H58 H 0.5361 0.7727 -0.4485 0.030 Uiso 1 1 calc R U . . .
C59 C 0.4837(2) 0.71865(17) -0.35252(16) 0.0261(5) Uani 1 1 d . . . . .
H59 H 0.4222 0.6833 -0.3940 0.031 Uiso 1 1 calc R U . . .
C60 C 0.50642(19) 0.71686(16) -0.25910(16) 0.0238(5) Uani 1 1 d . . . . .
H60 H 0.4595 0.6794 -0.2388 0.029 Uiso 1 1 calc R U . . .
C61 C 0.51952(18) 0.72498(15) -0.05942(14) 0.0203(5) Uani 1 1 d . . . . .
C62 C 0.50205(18) 0.64651(15) -0.01999(15) 0.0197(5) Uani 1 1 d . . . . .
H62 H 0.5540 0.6098 -0.0068 0.024 Uiso 1 1 calc R U . . .
C63 C 0.41223(18) 0.62064(16) 0.00039(15) 0.0213(5) Uani 1 1 d . . . . .
H63 H 0.4035 0.5668 0.0261 0.026 Uiso 1 1 calc R U . . .
C64 C 0.33510(19) 0.67335(17) -0.01681(16) 0.0240(5) Uani 1 1 d . . . . .
H64 H 0.2738 0.6565 -0.0024 0.029 Uiso 1 1 calc R U . . .
C65 C 0.34943(19) 0.75169(17) -0.05580(16) 0.0263(5) Uani 1 1 d . . . . .
H65 H 0.2977 0.7888 -0.0678 0.032 Uiso 1 1 calc R U . . .
C66 C 0.43847(19) 0.77520(16) -0.07687(16) 0.0228(5) Uani 1 1 d . . . . .
H66 H 0.4455 0.8280 -0.1046 0.027 Uiso 1 1 calc R U . . .
O O 0.41190(16) 0.89094(14) 0.29583(13) 0.0391(5) Uani 1 1 d . . . . .
C67 C 0.3091(3) 0.8553(2) 0.2484(3) 0.0618(11) Uani 1 1 d . . . . .
H67A H 0.2664 0.8639 0.2896 0.074 Uiso 1 1 calc R U . . .
H67B H 0.3005 0.7884 0.2240 0.074 Uiso 1 1 calc R U . . .
C68 C 0.2785(3) 0.9082(3) 0.1705(3) 0.0678(12) Uani 1 1 d . . . . .
H68A H 0.2297 0.8676 0.1153 0.081 Uiso 1 1 calc R U . . .
H68B H 0.2473 0.9616 0.1886 0.081 Uiso 1 1 calc R U . . .
C69 C 0.3767(3) 0.9392(2) 0.1542(2) 0.0553(10) Uani 1 1 d . . . . .
H69A H 0.3753 0.9961 0.1275 0.066 Uiso 1 1 calc R U . . .
H69B H 0.3941 0.8904 0.1134 0.066 Uiso 1 1 calc R U . . .
C70 C 0.4497(2) 0.95716(19) 0.2493(2) 0.0389(7) Uani 1 1 d . . . . .
H70A H 0.5191 0.9496 0.2475 0.047 Uiso 1 1 calc R U . . .
H70B H 0.4524 1.0208 0.2808 0.047 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni P1 2.2204(8) . ?
Ni P2 2.1757(8) . ?
Ni P3 2.2315(8) . ?
Ni S1 2.2327(8) . ?
Ni S2 2.2599(8) . ?
P1 C1 1.824(2) . ?
P1 C7 1.832(2) . ?
P1 C13 1.842(2) . ?
P2 C14 1.842(2) . ?
P2 C15 1.815(2) . ?
P2 C21 1.849(2) . ?
P3 C22 1.841(2) . ?
P3 C23 1.830(2) . ?
P3 C29 1.824(2) . ?
C1 C2 1.394(3) . ?
C1 C6 1.402(3) . ?
C2 H2 0.950 . ?
C2 C3 1.392(4) . ?
C3 H3 0.950 . ?
C3 C4 1.387(4) . ?
C4 H4 0.950 . ?
C4 C5 1.381(4) . ?
C5 H5 0.950 . ?
C5 C6 1.380(4) . ?
C6 H6 0.950 . ?
C7 C8 1.400(3) . ?
C7 C12 1.392(3) . ?
C8 H8 0.950 . ?
C8 C9 1.388(4) . ?
C9 H9 0.950 . ?
C9 C10 1.381(4) . ?
C10 H10 0.950 . ?
C10 C11 1.380(3) . ?
C11 H11 0.950 . ?
C11 C12 1.400(3) . ?
C12 H12 0.950 . ?
C13 H13A 0.990 . ?
C13 H13B 0.990 . ?
C13 C14 1.527(3) . ?
C14 H14A 0.990 . ?
C14 H14B 0.990 . ?
C15 C16 1.397(3) . ?
C15 C20 1.403(3) . ?
C16 H16 0.950 . ?
C16 C17 1.384(3) . ?
C17 H17 0.950 . ?
C17 C18 1.396(4) . ?
C18 H18 0.950 . ?
C18 C19 1.379(4) . ?
C19 H19 0.950 . ?
C19 C20 1.383(3) . ?
C20 H20 0.950 . ?
C21 H21A 0.990 . ?
C21 H21B 0.990 . ?
C21 C22 1.517(3) . ?
C22 H22A 0.990 . ?
C22 H22B 0.990 . ?
C23 C24 1.391(3) . ?
C23 C28 1.398(3) . ?
C24 H24 0.950 . ?
C24 C25 1.398(3) . ?
C25 H25 0.950 . ?
C25 C26 1.387(4) . ?
C26 H26 0.950 . ?
C26 C27 1.391(4) . ?
C27 H27 0.950 . ?
C27 C28 1.390(3) . ?
C28 H28 0.950 . ?
C29 C30 1.389(3) . ?
C29 C34 1.384(3) . ?
C30 H30 0.950 . ?
C30 C31 1.383(4) . ?
C31 H31 0.950 . ?
C31 C32 1.379(4) . ?
C32 H32 0.950 . ?
C32 C33 1.382(4) . ?
C33 H33 0.950 . ?
C33 C34 1.390(4) . ?
C34 H34 0.950 . ?
C35 C36 1.464(3) . ?
C35 S1 1.701(2) . ?
C35 S2 1.687(2) . ?
C36 C37 1.396(3) . ?
C36 C41 1.393(3) . ?
C37 H37 0.950 . ?
C37 C38 1.391(3) . ?
C38 H38 0.950 . ?
C38 C39 1.390(3) . ?
C39 C40 1.392(3) . ?
C39 C42 1.509(3) . ?
C40 H40 0.950 . ?
C40 C41 1.389(3) . ?
C41 H41 0.950 . ?
C42 H42A 0.980 . ?
C42 H42B 0.980 . ?
C42 H42C 0.980 . ?
B C43 1.653(3) . ?
B C49 1.654(4) . ?
B C55 1.664(3) . ?
B C61 1.643(4) . ?
C43 C44 1.396(3) . ?
C43 C48 1.411(3) . ?
C44 H44 0.950 . ?
C44 C45 1.400(3) . ?
C45 H45 0.950 . ?
C45 C46 1.379(4) . ?
C46 H46 0.950 . ?
C46 C47 1.384(4) . ?
C47 H47 0.950 . ?
C47 C48 1.387(3) . ?
C48 H48 0.950 . ?
C49 C50 1.403(3) . ?
C49 C54 1.404(3) . ?
C50 H50 0.950 . ?
C50 C51 1.397(3) . ?
C51 H51 0.950 . ?
C51 C52 1.386(4) . ?
C52 H52 0.950 . ?
C52 C53 1.391(4) . ?
C53 H53 0.950 . ?
C53 C54 1.390(3) . ?
C54 H54 0.950 . ?
C55 C56 1.406(3) . ?
C55 C60 1.399(3) . ?
C56 H56 0.950 . ?
C56 C57 1.393(3) . ?
C57 H57 0.950 . ?
C57 C58 1.381(3) . ?
C58 H58 0.950 . ?
C58 C59 1.384(4) . ?
C59 H59 0.950 . ?
C59 C60 1.395(3) . ?
C60 H60 0.950 . ?
C61 C62 1.412(3) . ?
C61 C66 1.408(3) . ?
C62 H62 0.950 . ?
C62 C63 1.388(3) . ?
C63 H63 0.950 . ?
C63 C64 1.389(3) . ?
C64 H64 0.950 . ?
C64 C65 1.399(3) . ?
C65 H65 0.950 . ?
C65 C66 1.377(4) . ?
C66 H66 0.950 . ?
O C67 1.402(4) . ?
O C70 1.426(3) . ?
C67 H67A 0.990 . ?
C67 H67B 0.990 . ?
C67 C68 1.518(5) . ?
C68 H68A 0.990 . ?
C68 H68B 0.990 . ?
C68 C69 1.481(5) . ?
C69 H69A 0.990 . ?
C69 H69B 0.990 . ?
C69 C70 1.500(4) . ?
C70 H70A 0.990 . ?
C70 H70B 0.990 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ni P2 87.12(2) . . ?
P1 Ni P3 116.66(3) . . ?
P1 Ni S1 96.26(3) . . ?
P1 Ni S2 128.40(3) . . ?
P2 Ni P3 88.01(3) . . ?
P2 Ni S1 172.48(3) . . ?
P2 Ni S2 96.43(3) . . ?
P3 Ni S1 96.40(3) . . ?
P3 Ni S2 114.91(3) . . ?
S1 Ni S2 76.21(3) . . ?
Ni P1 C1 119.93(8) . . ?
Ni P1 C7 116.67(7) . . ?
Ni P1 C13 105.63(7) . . ?
C1 P1 C7 103.91(10) . . ?
C1 P1 C13 106.45(10) . . ?
C7 P1 C13 102.54(11) . . ?
Ni P2 C14 109.28(7) . . ?
Ni P2 C15 118.19(7) . . ?
Ni P2 C21 109.06(8) . . ?
C14 P2 C15 107.40(11) . . ?
C14 P2 C21 106.99(10) . . ?
C15 P2 C21 105.37(10) . . ?
Ni P3 C22 105.33(8) . . ?
Ni P3 C23 114.76(8) . . ?
Ni P3 C29 121.98(8) . . ?
C22 P3 C23 106.15(10) . . ?
C22 P3 C29 103.81(11) . . ?
C23 P3 C29 103.39(10) . . ?
P1 C1 C2 122.72(18) . . ?
P1 C1 C6 117.96(18) . . ?
C2 C1 C6 119.1(2) . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.4(2) . . ?
H2 C2 C3 120.3 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(2) . . ?
H3 C3 C4 119.6 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.9(3) . . ?
H4 C4 C5 120.1 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(2) . . ?
H5 C5 C6 120.0 . . ?
C1 C6 C5 120.8(2) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
P1 C7 C8 120.69(18) . . ?
P1 C7 C12 120.05(17) . . ?
C8 C7 C12 119.2(2) . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0(2) . . ?
H8 C8 C9 120.0 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.5(2) . . ?
H9 C9 C10 119.8 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(2) . . ?
H10 C10 C11 119.9 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.9(2) . . ?
H11 C11 C12 120.1 . . ?
C7 C12 C11 120.3(2) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
P1 C13 H13A 110.3 . . ?
P1 C13 H13B 110.3 . . ?
P1 C13 C14 107.01(14) . . ?
H13A C13 H13B 108.6 . . ?
H13A C13 C14 110.3 . . ?
H13B C13 C14 110.3 . . ?
P2 C14 C13 109.15(15) . . ?
P2 C14 H14A 109.9 . . ?
P2 C14 H14B 109.9 . . ?
C13 C14 H14A 109.9 . . ?
C13 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
P2 C15 C16 122.09(17) . . ?
P2 C15 C20 118.83(18) . . ?
C16 C15 C20 119.1(2) . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(2) . . ?
H16 C16 C17 120.0 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(2) . . ?
H17 C17 C18 119.8 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(2) . . ?
H18 C18 C19 120.1 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.3(2) . . ?
H19 C19 C20 119.9 . . ?
C15 C20 C19 120.4(2) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
P2 C21 H21A 109.5 . . ?
P2 C21 H21B 109.5 . . ?
P2 C21 C22 110.52(15) . . ?
H21A C21 H21B 108.1 . . ?
H21A C21 C22 109.5 . . ?
H21B C21 C22 109.5 . . ?
P3 C22 C21 109.29(15) . . ?
P3 C22 H22A 109.8 . . ?
P3 C22 H22B 109.8 . . ?
C21 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
P3 C23 C24 123.52(17) . . ?
P3 C23 C28 117.07(17) . . ?
C24 C23 C28 119.4(2) . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.9(2) . . ?
H24 C24 C25 120.0 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(2) . . ?
H25 C25 C26 119.8 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.9(2) . . ?
H26 C26 C27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(2) . . ?
H27 C27 C28 120.1 . . ?
C23 C28 C27 120.6(2) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
P3 C29 C30 121.72(18) . . ?
P3 C29 C34 119.07(18) . . ?
C30 C29 C34 119.2(2) . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.4(2) . . ?
H30 C30 C31 119.8 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.3(2) . . ?
H31 C31 C32 119.9 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.7(2) . . ?
H32 C32 C33 120.1 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(2) . . ?
H33 C33 C34 119.9 . . ?
C29 C34 C33 120.2(2) . . ?
C29 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C36 C35 S1 123.75(17) . . ?
C36 C35 S2 126.39(17) . . ?
S1 C35 S2 109.85(12) . . ?
C35 C36 C37 119.8(2) . . ?
C35 C36 C41 121.3(2) . . ?
C37 C36 C41 118.9(2) . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.4(2) . . ?
H37 C37 C38 119.8 . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.9(2) . . ?
H38 C38 C39 119.6 . . ?
C38 C39 C40 118.4(2) . . ?
C38 C39 C42 121.0(2) . . ?
C40 C39 C42 120.6(2) . . ?
C39 C40 H40 119.4 . . ?
C39 C40 C41 121.2(2) . . ?
H40 C40 C41 119.4 . . ?
C36 C41 C40 120.2(2) . . ?
C36 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Ni S1 C35 87.25(8) . . ?
Ni S2 C35 86.69(8) . . ?
C43 B C49 111.06(19) . . ?
C43 B C55 109.15(18) . . ?
C43 B C61 111.34(19) . . ?
C49 B C55 107.98(18) . . ?
C49 B C61 108.30(18) . . ?
C55 B C61 108.94(19) . . ?
B C43 C44 124.5(2) . . ?
B C43 C48 120.8(2) . . ?
C44 C43 C48 114.6(2) . . ?
C43 C44 H44 118.5 . . ?
C43 C44 C45 123.1(2) . . ?
H44 C44 C45 118.5 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0(3) . . ?
H45 C45 C46 120.0 . . ?
C45 C46 H46 120.4 . . ?
C45 C46 C47 119.2(2) . . ?
H46 C46 C47 120.4 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.0(3) . . ?
H47 C47 C48 120.0 . . ?
C43 C48 C47 123.1(2) . . ?
C43 C48 H48 118.4 . . ?
C47 C48 H48 118.4 . . ?
B C49 C50 124.1(2) . . ?
B C49 C54 120.8(2) . . ?
C50 C49 C54 115.1(2) . . ?
C49 C50 H50 118.6 . . ?
C49 C50 C51 122.8(2) . . ?
H50 C50 C51 118.6 . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.0(2) . . ?
H51 C51 C52 120.0 . . ?
C51 C52 H52 120.4 . . ?
C51 C52 C53 119.1(2) . . ?
H52 C52 C53 120.4 . . ?
C52 C53 H53 120.1 . . ?
C52 C53 C54 119.8(2) . . ?
H53 C53 C54 120.1 . . ?
C49 C54 C53 123.2(2) . . ?
C49 C54 H54 118.4 . . ?
C53 C54 H54 118.4 . . ?
B C55 C56 123.0(2) . . ?
B C55 C60 121.9(2) . . ?
C56 C55 C60 114.9(2) . . ?
C55 C56 H56 118.7 . . ?
C55 C56 C57 122.6(2) . . ?
H56 C56 C57 118.7 . . ?
C56 C57 H57 119.7 . . ?
C56 C57 C58 120.7(2) . . ?
H57 C57 C58 119.7 . . ?
C57 C58 H58 120.7 . . ?
C57 C58 C59 118.6(2) . . ?
H58 C58 C59 120.7 . . ?
C58 C59 H59 119.9 . . ?
C58 C59 C60 120.2(2) . . ?
H59 C59 C60 119.9 . . ?
C55 C60 C59 123.1(2) . . ?
C55 C60 H60 118.5 . . ?
C59 C60 H60 118.5 . . ?
B C61 C62 124.0(2) . . ?
B C61 C66 121.2(2) . . ?
C62 C61 C66 114.8(2) . . ?
C61 C62 H62 118.6 . . ?
C61 C62 C63 122.9(2) . . ?
H62 C62 C63 118.6 . . ?
C62 C63 H63 119.9 . . ?
C62 C63 C64 120.1(2) . . ?
H63 C63 C64 119.9 . . ?
C63 C64 H64 120.6 . . ?
C63 C64 C65 118.7(2) . . ?
H64 C64 C65 120.6 . . ?
C64 C65 H65 119.9 . . ?
C64 C65 C66 120.1(2) . . ?
H65 C65 C66 119.9 . . ?
C61 C66 C65 123.3(2) . . ?
C61 C66 H66 118.4 . . ?
C65 C66 H66 118.4 . . ?
C67 O C70 109.2(2) . . ?
O C67 H67A 110.4 . . ?
O C67 H67B 110.4 . . ?
O C67 C68 106.7(3) . . ?
H67A C67 H67B 108.6 . . ?
H67A C67 C68 110.4 . . ?
H67B C67 C68 110.4 . . ?
C67 C68 H68A 111.1 . . ?
C67 C68 H68B 111.1 . . ?
C67 C68 C69 103.1(3) . . ?
H68A C68 H68B 109.1 . . ?
H68A C68 C69 111.1 . . ?
H68B C68 C69 111.1 . . ?
C68 C69 H69A 111.4 . . ?
C68 C69 H69B 111.4 . . ?
C68 C69 C70 101.7(3) . . ?
H69A C69 H69B 109.3 . . ?
H69A C69 C70 111.4 . . ?
H69B C69 C70 111.4 . . ?
O C70 C69 106.1(2) . . ?
O C70 H70A 110.5 . . ?
O C70 H70B 110.5 . . ?
C69 C70 H70A 110.5 . . ?
C69 C70 H70B 110.5 . . ?
H70A C70 H70B 108.7 . . ?

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
Ni P1 C1 C2 111.3(2) . . . . ?
Ni P1 C1 C6 -63.7(2) . . . . ?
C7 P1 C1 C2 -116.2(2) . . . . ?
C7 P1 C1 C6 68.8(2) . . . . ?
C13 P1 C1 C2 -8.3(2) . . . . ?
C13 P1 C1 C6 176.66(18) . . . . ?
P1 C1 C2 C3 -174.4(2) . . . . ?
C6 C1 C2 C3 0.6(4) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C4 C5 C6 C1 0.2(4) . . . . ?
P1 C1 C6 C5 174.57(19) . . . . ?
C2 C1 C6 C5 -0.6(4) . . . . ?
Ni P1 C7 C8 177.67(17) . . . . ?
Ni P1 C7 C12 -5.8(2) . . . . ?
C1 P1 C7 C8 43.3(2) . . . . ?
C1 P1 C7 C12 -140.23(19) . . . . ?
C13 P1 C7 C8 -67.5(2) . . . . ?
C13 P1 C7 C12 109.04(19) . . . . ?
P1 C7 C8 C9 175.1(2) . . . . ?
C12 C7 C8 C9 -1.4(4) . . . . ?
C7 C8 C9 C10 1.4(4) . . . . ?
C8 C9 C10 C11 -0.6(4) . . . . ?
C9 C10 C11 C12 -0.4(4) . . . . ?
P1 C7 C12 C11 -176.08(18) . . . . ?
C8 C7 C12 C11 0.5(3) . . . . ?
C10 C11 C12 C7 0.4(4) . . . . ?
Ni P1 C13 C14 46.86(16) . . . . ?
C1 P1 C13 C14 175.38(15) . . . . ?
C7 P1 C13 C14 -75.81(17) . . . . ?
P1 C13 C14 P2 -48.28(18) . . . . ?
Ni P2 C14 C13 29.87(17) . . . . ?
C15 P2 C14 C13 159.21(15) . . . . ?
C21 P2 C14 C13 -88.07(16) . . . . ?
Ni P2 C15 C16 101.44(18) . . . . ?
Ni P2 C15 C20 -76.89(18) . . . . ?
C14 P2 C15 C16 -22.6(2) . . . . ?
C14 P2 C15 C20 159.03(17) . . . . ?
C21 P2 C15 C16 -136.45(18) . . . . ?
C21 P2 C15 C20 45.22(19) . . . . ?
P2 C15 C16 C17 179.39(18) . . . . ?
C20 C15 C16 C17 -2.3(3) . . . . ?
C15 C16 C17 C18 0.2(4) . . . . ?
C16 C17 C18 C19 1.2(4) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
C18 C19 C20 C15 -1.8(3) . . . . ?
P2 C15 C20 C19 -178.52(17) . . . . ?
C16 C15 C20 C19 3.1(3) . . . . ?
Ni P2 C21 C22 -25.76(16) . . . . ?
C14 P2 C21 C22 92.33(16) . . . . ?
C15 P2 C21 C22 -153.58(15) . . . . ?
P2 C21 C22 P3 43.95(18) . . . . ?
Ni P3 C22 C21 -43.12(16) . . . . ?
C23 P3 C22 C21 78.99(17) . . . . ?
C29 P3 C22 C21 -172.38(15) . . . . ?
Ni P3 C23 C24 127.95(19) . . . . ?
Ni P3 C23 C28 -52.4(2) . . . . ?
C22 P3 C23 C24 12.1(2) . . . . ?
C22 P3 C23 C28 -168.31(19) . . . . ?
C29 P3 C23 C24 -96.9(2) . . . . ?
C29 P3 C23 C28 82.8(2) . . . . ?
P3 C23 C24 C25 179.57(19) . . . . ?
C28 C23 C24 C25 -0.1(4) . . . . ?
C23 C24 C25 C26 -0.5(4) . . . . ?
C24 C25 C26 C27 0.7(4) . . . . ?
C25 C26 C27 C28 -0.5(4) . . . . ?
C26 C27 C28 C23 -0.1(4) . . . . ?
P3 C23 C28 C27 -179.33(18) . . . . ?
C24 C23 C28 C27 0.3(4) . . . . ?
Ni P3 C29 C30 167.86(16) . . . . ?
Ni P3 C29 C34 -14.9(2) . . . . ?
C22 P3 C29 C30 -73.8(2) . . . . ?
C22 P3 C29 C34 103.4(2) . . . . ?
C23 P3 C29 C30 36.8(2) . . . . ?
C23 P3 C29 C34 -145.9(2) . . . . ?
P3 C29 C30 C31 176.21(19) . . . . ?
C34 C29 C30 C31 -1.0(4) . . . . ?
C29 C30 C31 C32 -0.2(4) . . . . ?
C30 C31 C32 C33 1.2(4) . . . . ?
C31 C32 C33 C34 -1.0(5) . . . . ?
P3 C29 C34 C33 -176.0(2) . . . . ?
C30 C29 C34 C33 1.3(4) . . . . ?
C32 C33 C34 C29 -0.3(5) . . . . ?
S1 C35 C36 C37 -11.9(3) . . . . ?
S1 C35 C36 C41 167.47(18) . . . . ?
S2 C35 C36 C37 166.92(18) . . . . ?
S2 C35 C36 C41 -13.7(3) . . . . ?
C35 C36 C37 C38 179.4(2) . . . . ?
C41 C36 C37 C38 0.0(3) . . . . ?
C36 C37 C38 C39 -1.7(4) . . . . ?
C37 C38 C39 C40 1.7(3) . . . . ?
C37 C38 C39 C42 -179.3(2) . . . . ?
C38 C39 C40 C41 0.0(3) . . . . ?
C42 C39 C40 C41 -179.0(2) . . . . ?
C39 C40 C41 C36 -1.7(3) . . . . ?
C35 C36 C41 C40 -177.7(2) . . . . ?
C37 C36 C41 C40 1.6(3) . . . . ?
C36 C35 S1 Ni 178.11(19) . . . . ?
S2 C35 S1 Ni -0.89(11) . . . . ?
C36 C35 S2 Ni -178.1(2) . . . . ?
S1 C35 S2 Ni 0.88(10) . . . . ?
C49 B C43 C44 -135.5(2) . . . . ?
C49 B C43 C48 48.6(3) . . . . ?
C55 B C43 C44 105.6(2) . . . . ?
C55 B C43 C48 -70.4(3) . . . . ?
C61 B C43 C44 -14.7(3) . . . . ?
C61 B C43 C48 169.33(19) . . . . ?
B C43 C44 C45 -175.1(2) . . . . ?
C48 C43 C44 C45 1.1(3) . . . . ?
C43 C44 C45 C46 0.5(4) . . . . ?
C44 C45 C46 C47 -0.4(4) . . . . ?
C45 C46 C47 C48 -1.4(4) . . . . ?
C46 C47 C48 C43 3.2(4) . . . . ?
B C43 C48 C47 173.5(2) . . . . ?
C44 C43 C48 C47 -2.9(3) . . . . ?
C43 B C49 C50 23.6(3) . . . . ?
C43 B C49 C54 -159.6(2) . . . . ?
C55 B C49 C50 143.3(2) . . . . ?
C55 B C49 C54 -39.9(3) . . . . ?
C61 B C49 C50 -98.9(2) . . . . ?
C61 B C49 C54 77.9(3) . . . . ?
B C49 C50 C51 178.1(2) . . . . ?
C54 C49 C50 C51 1.1(3) . . . . ?
C49 C50 C51 C52 -0.6(4) . . . . ?
C50 C51 C52 C53 -0.5(4) . . . . ?
C51 C52 C53 C54 1.0(4) . . . . ?
C52 C53 C54 C49 -0.4(4) . . . . ?
B C49 C54 C53 -177.7(2) . . . . ?
C50 C49 C54 C53 -0.6(3) . . . . ?
C43 B C55 C56 36.8(3) . . . . ?
C43 B C55 C60 -148.7(2) . . . . ?
C49 B C55 C56 -84.1(3) . . . . ?
C49 B C55 C60 90.5(3) . . . . ?
C61 B C55 C56 158.5(2) . . . . ?
C61 B C55 C60 -27.0(3) . . . . ?
B C55 C56 C57 174.0(2) . . . . ?
C60 C55 C56 C57 -0.9(4) . . . . ?
C55 C56 C57 C58 0.7(4) . . . . ?
C56 C57 C58 C59 0.2(4) . . . . ?
C57 C58 C59 C60 -0.8(4) . . . . ?
C58 C59 C60 C55 0.6(4) . . . . ?
B C55 C60 C59 -174.7(2) . . . . ?
C56 C55 C60 C59 0.2(4) . . . . ?
C43 B C61 C62 -113.9(2) . . . . ?
C43 B C61 C66 66.3(3) . . . . ?
C49 B C61 C62 8.5(3) . . . . ?
C49 B C61 C66 -171.29(19) . . . . ?
C55 B C61 C62 125.7(2) . . . . ?
C55 B C61 C66 -54.1(3) . . . . ?
B C61 C62 C63 -180.0(2) . . . . ?
C66 C61 C62 C63 -0.2(3) . . . . ?
C61 C62 C63 C64 -0.8(3) . . . . ?
C62 C63 C64 C65 0.8(3) . . . . ?
C63 C64 C65 C66 0.3(3) . . . . ?
C64 C65 C66 C61 -1.4(4) . . . . ?
B C61 C66 C65 -178.9(2) . . . . ?
C62 C61 C66 C65 1.3(3) . . . . ?
C70 O C67 C68 -4.3(4) . . . . ?
O C67 C68 C69 25.3(4) . . . . ?
C67 C68 C69 C70 -34.8(4) . . . . ?
C67 O C70 C69 -18.3(3) . . . . ?
C68 C69 C70 O 33.4(3) . . . . ?

_refine_diff_density_max         0.584
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.100

_shelxl_version_number           2014/5


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF and hexane'
####################################################################### 
# 
# 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_rah140020_fa
_database_code_depnum_ccdc_archive 'CCDC 1033175'
_audit_update_record             
;
2014-11-07 deposited with the CCDC.
2015-01-06 downloaded from the CCDC.
;
_audit_creation_date             2014-08-01
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C42 H40 Ni P3 S2 +, C24 H20 B -, 1(C H Cl3)'
_chemical_formula_sum            'C67 H61 B Cl3 Ni P3 S2'
_chemical_formula_weight         1199.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C66 H60 B1 P3 S2 Ni1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.9329(3)
_cell_length_b                   14.4258(3)
_cell_length_c                   15.6129(3)
_cell_angle_alpha                93.5320(17)
_cell_angle_beta                 106.7120(17)
_cell_angle_gamma                98.1580(17)
_cell_volume                     2957.72(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    27385
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      28.8750
_cell_measurement_theta_min      3.0040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            94253
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.953
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector_area_resol_mean 10.3968
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -38.00   57.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.8289   57.0000    0.0000 95

#__ type_ start__ end____ width___ exp.time_
  2 omega  -38.00   65.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.8289   57.0000  120.0000 103

#__ type_ start__ end____ width___ exp.time_
  3 omega  -84.00    7.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.8289  -77.0000  150.0000 91

#__ type_ start__ end____ width___ exp.time_
  4 omega  -88.00   20.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.8289  -77.0000    0.0000 108

#__ type_ start__ end____ width___ exp.time_
  5 omega  -38.00   58.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.8289   57.0000  -90.0000 96

#__ type_ start__ end____ width___ exp.time_
  6 omega   13.00   76.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       10.4695   57.0000  -90.0000 63

#__ type_ start__ end____ width___ exp.time_
  7 omega    8.00   53.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       12.0000  -96.0000  173.3762 45

#__ type_ start__ end____ width___ exp.time_
  8 omega    5.00   56.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       12.0000 -102.0000  111.7775 51

#__ type_ start__ end____ width___ exp.time_
  9 omega  -88.00   25.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.8289  -77.0000 -180.0000 113

#__ type_ start__ end____ width___ exp.time_
 10 omega  -83.00   21.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.8289  -57.0000  -90.0000 104

#__ type_ start__ end____ width___ exp.time_
 11 omega  -36.00   92.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       10.4695   19.0000  120.0000 128

#__ type_ start__ end____ width___ exp.time_
 12 omega   -4.00   52.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       10.4695  -99.0000  -90.0000 56

#__ type_ start__ end____ width___ exp.time_
 13 omega   -4.00   52.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       10.4695  -99.0000 -120.0000 56

#__ type_ start__ end____ width___ exp.time_
 14 omega   -1.00   56.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       12.0000 -102.0000  111.7775 57

#__ type_ start__ end____ width___ exp.time_
 15 omega    7.00   61.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       12.0000 -111.0000   -8.7787 54
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0348573000
_diffrn_orient_matrix_UB_12      0.0006371000
_diffrn_orient_matrix_UB_13      -0.0431161000
_diffrn_orient_matrix_UB_21      -0.0107460000
_diffrn_orient_matrix_UB_22      -0.0499335000
_diffrn_orient_matrix_UB_23      -0.0050619000
_diffrn_orient_matrix_UB_31      -0.0396965000
_diffrn_orient_matrix_UB_32      0.0016275000
_diffrn_orient_matrix_UB_33      0.0197970000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10653
_reflns_number_total             13375
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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    'XT (Sheldrick, 2008)'
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         13375
_refine_ls_number_restraints     694
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.034
_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)+(0.0346P)²+2.4840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0937
_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
Uanis(Cl1A) = Uanis(Cl1B) = Uanis(Cl1C)
Uanis(Cl2A) = Uanis(Cl2B) = Uanis(Cl2C)
Uanis(Cl3A) = Uanis(Cl3B) = Uanis(Cl3C)
Uanis(C67A) = Uanis(C67B) = Uanis(C67C)
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{Cl1C, Cl2C, Cl3C, C67C}
{Cl1A, Cl2A, Cl3A, C67A}
as
{Cl1B, Cl2B, Cl3B, C67B}
5. Others
 1*[Sof(Cl1A)+Sof(Cl2A)+Sof(Cl3A)+Sof(C67A)+Sof(H67A)]+1*[Sof(Cl1B)+Sof(Cl2B)+
 Sof(Cl3B)+Sof(C67B)+Sof(H67B)]+1*[Sof(Cl1C)+Sof(Cl2C)+Sof(Cl3C)+Sof(C67C)+
 Sof(H67C)]=1 with esd of 0.001
 Sof(Cl1A)=Sof(Cl2A)=Sof(Cl3A)=Sof(C67A)=Sof(H67A)=FVAR(1)
 Sof(Cl1B)=Sof(Cl2B)=Sof(Cl3B)=Sof(C67B)=Sof(H67B)=FVAR(2)
 Sof(Cl1C)=Sof(Cl2C)=Sof(Cl3C)=Sof(C67C)=Sof(H67C)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C67A(H67A), C67B(H67B), C67C(H67C)
6.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C29(H29A,H29B), C30(H30A,H30B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C32(H32), C33(H33), C34(H34), C35(H35),
 C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45),
  C46(H46), C47(H47), C48(H48), C50(H50), C51(H51), C52(H52), C53(H53),
 C54(H54), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60), C62(H62), C63(H63),
  C64(H64), C65(H65), C66(H66)
6.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_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 0.76607(2) 0.70930(2) 0.37304(2) 0.01780(7) Uani 1 1 d . . . . .
S1 S 0.91287(4) 0.75301(4) 0.48160(3) 0.02561(11) Uani 1 1 d . . . . .
S2 S 0.72874(3) 0.66924(3) 0.49871(3) 0.02024(10) Uani 1 1 d . . . . .
P1 P 0.76524(4) 0.84655(4) 0.31686(3) 0.02134(11) Uani 1 1 d . . . . .
P2 P 0.61321(4) 0.66675(3) 0.28143(3) 0.01814(10) Uani 1 1 d . . . . .
P3 P 0.81394(4) 0.59412(3) 0.30064(3) 0.01896(11) Uani 1 1 d . . . . .
C1 C 0.85172(14) 0.71249(13) 0.55504(13) 0.0203(4) Uani 1 1 d . . . . .
C2 C 0.89933(14) 0.71431(14) 0.65131(12) 0.0207(4) Uani 1 1 d . . . . .
C3 C 0.84218(15) 0.68817(15) 0.70851(13) 0.0245(4) Uani 1 1 d . . . . .
H3 H 0.7723 0.6686 0.6851 0.029 Uiso 1 1 calc R . . . .
C4 C 0.88853(16) 0.69117(15) 0.79972(14) 0.0274(4) Uani 1 1 d . . . . .
H4 H 0.8491 0.6742 0.8371 0.033 Uiso 1 1 calc R . . . .
C5 C 0.99257(16) 0.71888(15) 0.83688(13) 0.0266(4) Uani 1 1 d . . . . .
C6 C 1.04928(17) 0.74496(19) 0.77957(15) 0.0366(5) Uani 1 1 d . . . . .
H6 H 1.1193 0.7634 0.8031 0.044 Uiso 1 1 calc R . . . .
C7 C 1.00361(16) 0.74392(18) 0.68832(14) 0.0337(5) Uani 1 1 d . . . . .
H7 H 1.0428 0.7631 0.6514 0.040 Uiso 1 1 calc R . . . .
C8 C 1.04179(18) 0.7191(2) 0.93652(15) 0.0411(6) Uani 1 1 d . . . . .
H8A H 1.0152 0.7625 0.9690 0.062 Uiso 1 1 calc GR . . . .
H8B H 1.1139 0.7380 0.9504 0.062 Uiso 1 1 calc GR . . . .
H8C H 1.0276 0.6570 0.9535 0.062 Uiso 1 1 calc GR . . . .
C9 C 0.71324(15) 0.93355(14) 0.37273(13) 0.0233(4) Uani 1 1 d . . . . .
C10 C 0.70633(19) 1.02220(16) 0.34329(18) 0.0384(6) Uani 1 1 d . . . . .
H10 H 0.7317 1.0392 0.2965 0.046 Uiso 1 1 calc R . . . .
C11 C 0.6617(2) 1.08513(16) 0.38355(19) 0.0430(6) Uani 1 1 d . . . . .
H11 H 0.6561 1.1438 0.3628 0.052 Uiso 1 1 calc R . . . .
C12 C 0.62584(19) 1.06149(16) 0.45382(17) 0.0378(5) Uani 1 1 d . . . . .
H12 H 0.5972 1.1045 0.4813 0.045 Uiso 1 1 calc R . . . .
C13 C 0.6323(2) 0.97439(17) 0.48350(16) 0.0390(6) Uani 1 1 d . . . . .
H13 H 0.6077 0.9582 0.5309 0.047 Uiso 1 1 calc R . . . .
C14 C 0.67553(17) 0.91039(16) 0.44279(14) 0.0310(5) Uani 1 1 d . . . . .
H14 H 0.6792 0.8513 0.4629 0.037 Uiso 1 1 calc R . . . .
C15 C 0.87991(16) 0.91486(14) 0.30431(14) 0.0258(4) Uani 1 1 d . . . . .
C16 C 0.9568(2) 0.95505(19) 0.38056(17) 0.0465(7) Uani 1 1 d . . . . .
H16 H 0.9482 0.9480 0.4368 0.056 Uiso 1 1 calc R . . . .
C17 C 1.0464(2) 1.00562(19) 0.37489(18) 0.0492(7) Uani 1 1 d . . . . .
H17 H 1.0977 1.0312 0.4271 0.059 Uiso 1 1 calc R . . . .
C18 C 1.05968(18) 1.01801(18) 0.29284(18) 0.0421(6) Uani 1 1 d . . . . .
H18 H 1.1190 1.0536 0.2888 0.051 Uiso 1 1 calc R . . . .
C19 C 0.9849(2) 0.9775(2) 0.21670(18) 0.0557(8) Uani 1 1 d . . . . .
H19 H 0.9945 0.9844 0.1608 0.067 Uiso 1 1 calc R . . . .
C20 C 0.89475(18) 0.9261(2) 0.22168(16) 0.0422(6) Uani 1 1 d . . . . .
H20 H 0.8444 0.8993 0.1693 0.051 Uiso 1 1 calc R . . . .
C21 C 0.67457(16) 0.82210(15) 0.20327(13) 0.0268(4) Uani 1 1 d . . . . .
H21A H 0.6584 0.8805 0.1797 0.032 Uiso 1 1 calc R . . . .
H21B H 0.7035 0.7893 0.1632 0.032 Uiso 1 1 calc R . . . .
C22 C 0.57900(16) 0.76102(14) 0.21043(13) 0.0255(4) Uani 1 1 d . . . . .
H22A H 0.5366 0.7337 0.1509 0.031 Uiso 1 1 calc R . . . .
H22B H 0.5404 0.7996 0.2361 0.031 Uiso 1 1 calc R . . . .
C23 C 0.50988(14) 0.63368(14) 0.32826(12) 0.0214(4) Uani 1 1 d . . . . .
C24 C 0.44016(16) 0.69256(17) 0.33369(14) 0.0298(5) Uani 1 1 d . . . . .
H24 H 0.4461 0.7518 0.3135 0.036 Uiso 1 1 calc R . . . .
C25 C 0.36185(17) 0.66275(19) 0.36918(16) 0.0387(6) Uani 1 1 d . . . . .
H25 H 0.3155 0.7022 0.3725 0.046 Uiso 1 1 calc R . . . .
C26 C 0.35217(17) 0.57536(19) 0.39948(15) 0.0390(6) Uani 1 1 d . . . . .
H26 H 0.2989 0.5556 0.4224 0.047 Uiso 1 1 calc R . . . .
C27 C 0.42147(17) 0.51710(18) 0.39584(15) 0.0355(5) Uani 1 1 d . . . . .
H27 H 0.4151 0.4581 0.4165 0.043 Uiso 1 1 calc R . . . .
C28 C 0.50066(16) 0.54630(15) 0.36138(13) 0.0269(4) Uani 1 1 d . . . . .
H28 H 0.5481 0.5073 0.3603 0.032 Uiso 1 1 calc R . . . .
C29 C 0.61155(15) 0.56355(14) 0.20558(13) 0.0228(4) Uani 1 1 d . . . . .
H29A H 0.5948 0.5063 0.2315 0.027 Uiso 1 1 calc R . . . .
H29B H 0.5601 0.5630 0.1484 0.027 Uiso 1 1 calc R . . . .
C30 C 0.71583(15) 0.56732(14) 0.19094(13) 0.0222(4) Uani 1 1 d . . . . .
H30A H 0.7258 0.6156 0.1523 0.027 Uiso 1 1 calc R . . . .
H30B H 0.7203 0.5073 0.1621 0.027 Uiso 1 1 calc R . . . .
C31 C 0.93231(14) 0.61114(14) 0.27190(13) 0.0222(4) Uani 1 1 d . . . . .
C32 C 0.97826(17) 0.53695(16) 0.25174(15) 0.0312(5) Uani 1 1 d . . . . .
H32 H 0.9511 0.4756 0.2569 0.037 Uiso 1 1 calc R . . . .
C33 C 1.06458(18) 0.55380(18) 0.22391(17) 0.0380(5) Uani 1 1 d . . . . .
H33 H 1.0948 0.5036 0.2104 0.046 Uiso 1 1 calc R . . . .
C34 C 1.10556(18) 0.64368(18) 0.21623(17) 0.0394(6) Uani 1 1 d . . . . .
H34 H 1.1633 0.6545 0.1973 0.047 Uiso 1 1 calc R . . . .
C35 C 1.0613(2) 0.71768(19) 0.2365(2) 0.0578(8) Uani 1 1 d . . . . .
H35 H 1.0887 0.7789 0.2310 0.069 Uiso 1 1 calc R . . . .
C36 C 0.97584(19) 0.70143(17) 0.2652(2) 0.0454(7) Uani 1 1 d . . . . .
H36 H 0.9473 0.7522 0.2802 0.054 Uiso 1 1 calc R . . . .
C37 C 0.81445(14) 0.48375(14) 0.35146(13) 0.0215(4) Uani 1 1 d . . . . .
C38 C 0.86302(16) 0.48699(15) 0.44342(14) 0.0274(4) Uani 1 1 d . . . . .
H38 H 0.8930 0.5447 0.4771 0.033 Uiso 1 1 calc R . . . .
C39 C 0.86694(17) 0.40500(16) 0.48504(15) 0.0327(5) Uani 1 1 d . . . . .
H39 H 0.9004 0.4077 0.5462 0.039 Uiso 1 1 calc R . . . .
C40 C 0.82104(17) 0.31905(16) 0.43554(16) 0.0339(5) Uani 1 1 d . . . . .
H40 H 0.8227 0.2640 0.4635 0.041 Uiso 1 1 calc R . . . .
C41 C 0.77272(18) 0.31546(16) 0.34449(16) 0.0352(5) Uani 1 1 d . . . . .
H41 H 0.7424 0.2577 0.3112 0.042 Uiso 1 1 calc R . . . .
C42 C 0.76908(16) 0.39697(15) 0.30247(15) 0.0287(5) Uani 1 1 d . . . . .
H42 H 0.7361 0.3938 0.2412 0.034 Uiso 1 1 calc R . . . .
C43 C 0.48427(15) 0.28229(14) 0.07930(12) 0.0213(4) Uani 1 1 d . . . . .
C44 C 0.50021(15) 0.35883(14) 0.03113(13) 0.0228(4) Uani 1 1 d . . . . .
H44 H 0.4484 0.3940 0.0124 0.027 Uiso 1 1 calc R . . . .
C45 C 0.59014(16) 0.38448(15) 0.01017(13) 0.0262(4) Uani 1 1 d . . . . .
H45 H 0.5975 0.4361 -0.0217 0.031 Uiso 1 1 calc R . . . .
C46 C 0.66852(16) 0.33359(15) 0.03648(14) 0.0278(4) Uani 1 1 d . . . . .
H46 H 0.7289 0.3505 0.0227 0.033 Uiso 1 1 calc R . . . .
C47 C 0.65579(16) 0.25683(15) 0.08379(14) 0.0284(5) Uani 1 1 d . . . . .
H47 H 0.7076 0.2214 0.1013 0.034 Uiso 1 1 calc R . . . .
C48 C 0.56646(16) 0.23281(14) 0.10494(13) 0.0255(4) Uani 1 1 d . . . . .
H48 H 0.5603 0.1817 0.1376 0.031 Uiso 1 1 calc R . . . .
C49 C 0.41014(15) 0.24266(14) 0.21580(13) 0.0224(4) Uani 1 1 d . . . . .
C50 C 0.49945(16) 0.29354(15) 0.27628(13) 0.0264(4) Uani 1 1 d . . . . .
H50 H 0.5456 0.3290 0.2534 0.032 Uiso 1 1 calc R . . . .
C51 C 0.52238(17) 0.29350(16) 0.36919(14) 0.0292(5) Uani 1 1 d . . . . .
H51 H 0.5830 0.3280 0.4068 0.035 Uiso 1 1 calc R . . . .
C52 C 0.45506(17) 0.24226(16) 0.40550(14) 0.0313(5) Uani 1 1 d . . . . .
H52 H 0.4690 0.2428 0.4675 0.038 Uiso 1 1 calc R . . . .
C53 C 0.36668(17) 0.19023(16) 0.34805(14) 0.0310(5) Uani 1 1 d . . . . .
H53 H 0.3210 0.1547 0.3714 0.037 Uiso 1 1 calc R . . . .
C54 C 0.34538(16) 0.19050(15) 0.25557(13) 0.0263(4) Uani 1 1 d . . . . .
H54 H 0.2854 0.1544 0.2185 0.032 Uiso 1 1 calc R . . . .
C55 C 0.31706(16) 0.14948(14) 0.05097(13) 0.0244(4) Uani 1 1 d . . . . .
C56 C 0.36013(18) 0.08662(15) 0.00737(13) 0.0291(5) Uani 1 1 d . . . . .
H56 H 0.4264 0.1047 0.0061 0.035 Uiso 1 1 calc R . . . .
C57 C 0.3082(2) -0.00186(16) -0.03423(15) 0.0379(5) Uani 1 1 d . . . . .
H57 H 0.3397 -0.0412 -0.0627 0.045 Uiso 1 1 calc R . . . .
C58 C 0.2099(2) -0.03111(17) -0.03325(16) 0.0410(6) Uani 1 1 d . . . . .
H58 H 0.1750 -0.0903 -0.0606 0.049 Uiso 1 1 calc R . . . .
C59 C 0.16417(19) 0.02813(17) 0.00850(15) 0.0386(6) Uani 1 1 d . . . . .
H59 H 0.0981 0.0088 0.0099 0.046 Uiso 1 1 calc R . . . .
C60 C 0.21631(17) 0.11700(16) 0.04872(14) 0.0308(5) Uani 1 1 d . . . . .
H60 H 0.1831 0.1565 0.0752 0.037 Uiso 1 1 calc R . . . .
C61 C 0.30926(15) 0.33473(14) 0.08528(13) 0.0219(4) Uani 1 1 d . . . . .
C62 C 0.22810(16) 0.33230(16) 0.00719(13) 0.0271(4) Uani 1 1 d . . . . .
H62 H 0.2120 0.2803 -0.0357 0.033 Uiso 1 1 calc R . . . .
C63 C 0.17035(17) 0.40414(17) -0.00917(14) 0.0310(5) Uani 1 1 d . . . . .
H63 H 0.1166 0.3993 -0.0618 0.037 Uiso 1 1 calc R . . . .
C64 C 0.19295(17) 0.48266(16) 0.05286(15) 0.0319(5) Uani 1 1 d . . . . .
H64 H 0.1540 0.5305 0.0428 0.038 Uiso 1 1 calc R . . . .
C65 C 0.27411(17) 0.48927(15) 0.12995(15) 0.0302(5) Uani 1 1 d . . . . .
H65 H 0.2911 0.5424 0.1716 0.036 Uiso 1 1 calc R . . . .
C66 C 0.33024(15) 0.41662(15) 0.14517(14) 0.0254(4) Uani 1 1 d . . . . .
H66 H 0.3844 0.4225 0.1976 0.030 Uiso 1 1 calc R . . . .
B1 B 0.37965(17) 0.25112(16) 0.10611(14) 0.0213(4) Uani 1 1 d . . . . .
Cl1A Cl 0.3129(3) 0.81643(19) 0.12959(19) 0.0510(5) Uani 0.757(4) 1 d . . P A 1
Cl2A Cl 0.28129(18) 0.92333(10) 0.27686(13) 0.0767(6) Uani 0.757(4) 1 d . . P A
1
Cl3A Cl 0.46437(9) 0.97575(8) 0.23074(13) 0.0557(4) Uani 0.757(4) 1 d . . P A 1
C67A C 0.3349(3) 0.9292(4) 0.1885(4) 0.0359(9) Uani 0.757(4) 1 d . . P A 1
H67A H 0.3015 0.9714 0.1471 0.043 Uiso 0.757(4) 1 calc R . P A 1
Cl1B Cl 0.3270(13) 0.8301(9) 0.1215(9) 0.0510(5) Uani 0.181(3) 1 d . . P B 2
Cl2B Cl 0.2328(6) 0.9354(4) 0.2321(5) 0.0767(6) Uani 0.181(3) 1 d . . P B 2
Cl3B Cl 0.4455(4) 0.9633(4) 0.2651(5) 0.0557(4) Uani 0.181(3) 1 d . . P B 2
C67B C 0.3291(12) 0.9389(18) 0.1809(14) 0.0359(9) Uani 0.181(3) 1 d . . P B 2
H67B H 0.3241 0.9883 0.1403 0.043 Uiso 0.181(3) 1 calc R . P B 2
Cl1C Cl 0.2677(12) 0.8247(10) 0.1279(9) 0.0510(5) Uani 0.058(2) 1 d . . P C 3
Cl2C Cl 0.3414(17) 0.9417(12) 0.2954(11) 0.0767(6) Uani 0.058(2) 1 d . . P C 3
Cl3C Cl 0.4570(9) 0.9541(10) 0.1771(13) 0.0557(4) Uani 0.058(2) 1 d . . P C 3
C67C C 0.3320(17) 0.9369(19) 0.1813(16) 0.0359(9) Uani 0.058(2) 1 d . . P C 3
H67C H 0.2962 0.9863 0.1534 0.043 Uiso 0.058(2) 1 calc R . P C 3


_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 2.2276(5) . ?
Ni1 S2 2.2574(5) . ?
Ni1 P1 2.2146(6) . ?
Ni1 P2 2.1743(5) . ?
Ni1 P3 2.2361(5) . ?
S1 C1 1.6986(19) . ?
S2 C1 1.6915(19) . ?
P1 C9 1.830(2) . ?
P1 C15 1.822(2) . ?
P1 C21 1.837(2) . ?
P2 C22 1.836(2) . ?
P2 C23 1.8133(19) . ?
P2 C29 1.8376(19) . ?
P3 C30 1.8367(19) . ?
P3 C31 1.818(2) . ?
P3 C37 1.822(2) . ?
C1 C2 1.455(3) . ?
C2 C3 1.393(3) . ?
C2 C7 1.392(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.386(3) . ?
C5 C6 1.389(3) . ?
C5 C8 1.509(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.381(3) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.392(3) . ?
C9 C14 1.382(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.386(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.372(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.372(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.387(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.381(3) . ?
C15 C20 1.380(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.365(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.367(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.390(3) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.525(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.395(3) . ?
C23 C28 1.395(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.388(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.376(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.378(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.386(3) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.529(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.387(3) . ?
C31 C36 1.380(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.387(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.367(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.371(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.383(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.395(3) . ?
C37 C42 1.390(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.384(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.384(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.381(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.382(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.401(3) . ?
C43 C48 1.409(3) . ?
C43 B1 1.640(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.390(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.381(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.387(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.381(3) . ?
C48 H48 0.9300 . ?
C49 C50 1.399(3) . ?
C49 C54 1.397(3) . ?
C49 B1 1.658(3) . ?
C50 H50 0.9300 . ?
C50 C51 1.393(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.381(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.380(3) . ?
C53 H53 0.9300 . ?
C53 C54 1.388(3) . ?
C54 H54 0.9300 . ?
C55 C56 1.400(3) . ?
C55 C60 1.405(3) . ?
C55 B1 1.644(3) . ?
C56 H56 0.9300 . ?
C56 C57 1.393(3) . ?
C57 H57 0.9300 . ?
C57 C58 1.379(4) . ?
C58 H58 0.9300 . ?
C58 C59 1.373(4) . ?
C59 H59 0.9300 . ?
C59 C60 1.393(3) . ?
C60 H60 0.9300 . ?
C61 C62 1.399(3) . ?
C61 C66 1.401(3) . ?
C61 B1 1.650(3) . ?
C62 H62 0.9300 . ?
C62 C63 1.392(3) . ?
C63 H63 0.9300 . ?
C63 C64 1.381(3) . ?
C64 H64 0.9300 . ?
C64 C65 1.382(3) . ?
C65 H65 0.9300 . ?
C65 C66 1.387(3) . ?
C66 H66 0.9300 . ?
Cl1A C67A 1.759(5) . ?
Cl2A C67A 1.749(5) . ?
Cl3A C67A 1.748(5) . ?
C67A H67A 0.9800 . ?
Cl1B C67B 1.765(16) . ?
Cl2B C67B 1.745(16) . ?
Cl3B C67B 1.743(17) . ?
C67B H67B 0.9800 . ?
Cl1C C67C 1.762(18) . ?
Cl2C C67C 1.745(18) . ?
Cl3C C67C 1.744(18) . ?
C67C H67C 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
S1 Ni1 S2 76.248(19) . . ?
S1 Ni1 P3 97.15(2) . . ?
P1 Ni1 S1 95.67(2) . . ?
P1 Ni1 S2 128.46(2) . . ?
P1 Ni1 P3 117.47(2) . . ?
P2 Ni1 S1 172.29(2) . . ?
P2 Ni1 S2 96.461(19) . . ?
P2 Ni1 P1 86.90(2) . . ?
P2 Ni1 P3 88.06(2) . . ?
P3 Ni1 S2 114.05(2) . . ?
C1 S1 Ni1 87.51(7) . . ?
C1 S2 Ni1 86.71(7) . . ?
C9 P1 Ni1 115.05(7) . . ?
C9 P1 C21 103.46(10) . . ?
C15 P1 Ni1 121.97(7) . . ?
C15 P1 C9 103.08(9) . . ?
C15 P1 C21 105.87(10) . . ?
C21 P1 Ni1 105.67(7) . . ?
C22 P2 Ni1 109.59(7) . . ?
C22 P2 C29 106.69(9) . . ?
C23 P2 Ni1 118.57(6) . . ?
C23 P2 C22 107.12(9) . . ?
C23 P2 C29 105.33(9) . . ?
C29 P2 Ni1 108.90(7) . . ?
C30 P3 Ni1 104.99(6) . . ?
C31 P3 Ni1 122.06(7) . . ?
C31 P3 C30 103.72(9) . . ?
C31 P3 C37 103.88(9) . . ?
C37 P3 Ni1 115.07(6) . . ?
C37 P3 C30 105.52(9) . . ?
S2 C1 S1 109.52(11) . . ?
C2 C1 S1 124.58(14) . . ?
C2 C1 S2 125.89(14) . . ?
C3 C2 C1 121.21(17) . . ?
C7 C2 C1 120.22(18) . . ?
C7 C2 C3 118.56(18) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.38(18) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.41(19) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 118.01(19) . . ?
C4 C5 C8 120.37(19) . . ?
C6 C5 C8 121.61(19) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.2(2) . . ?
C7 C6 H6 119.4 . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.4(2) . . ?
C6 C7 H7 119.8 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P1 121.15(16) . . ?
C14 C9 P1 120.09(16) . . ?
C14 C9 C10 118.69(19) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.1(2) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(2) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(2) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(2) . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C13 120.7(2) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 P1 118.93(16) . . ?
C20 C15 P1 122.81(17) . . ?
C20 C15 C16 118.2(2) . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.3(2) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.3(2) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(2) . . ?
C20 C19 H19 119.5 . . ?
C15 C20 C19 120.0(2) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
P1 C21 H21A 110.2 . . ?
P1 C21 H21B 110.2 . . ?
H21A C21 H21B 108.5 . . ?
C22 C21 P1 107.40(13) . . ?
C22 C21 H21A 110.2 . . ?
C22 C21 H21B 110.2 . . ?
P2 C22 H22A 109.6 . . ?
P2 C22 H22B 109.6 . . ?
C21 C22 P2 110.24(14) . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 P2 122.71(16) . . ?
C24 C23 C28 118.67(19) . . ?
C28 C23 P2 118.61(15) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(2) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(2) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 119.9(2) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.1(2) . . ?
C28 C27 H27 120.0 . . ?
C23 C28 H28 119.7 . . ?
C27 C28 C23 120.6(2) . . ?
C27 C28 H28 119.7 . . ?
P2 C29 H29A 109.8 . . ?
P2 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
C30 C29 P2 109.54(13) . . ?
C30 C29 H29A 109.8 . . ?
C30 C29 H29B 109.8 . . ?
P3 C30 H30A 110.0 . . ?
P3 C30 H30B 110.0 . . ?
C29 C30 P3 108.69(13) . . ?
C29 C30 H30A 110.0 . . ?
C29 C30 H30B 110.0 . . ?
H30A C30 H30B 108.3 . . ?
C32 C31 P3 122.90(16) . . ?
C36 C31 P3 118.74(16) . . ?
C36 C31 C32 118.27(19) . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.3(2) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.5(2) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.8(2) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(2) . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 121.1(2) . . ?
C31 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C38 C37 P3 118.27(15) . . ?
C42 C37 P3 122.81(15) . . ?
C42 C37 C38 118.92(19) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.5(2) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 119.9(2) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.7(2) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.6(2) . . ?
C42 C41 H41 119.7 . . ?
C37 C42 H42 119.9 . . ?
C41 C42 C37 120.3(2) . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C48 114.87(18) . . ?
C44 C43 B1 123.96(18) . . ?
C48 C43 B1 121.17(17) . . ?
C43 C44 H44 118.6 . . ?
C45 C44 C43 122.84(19) . . ?
C45 C44 H44 118.6 . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.2(2) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 120.5 . . ?
C45 C46 C47 118.92(19) . . ?
C47 C46 H46 120.5 . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.2(2) . . ?
C48 C47 H47 119.9 . . ?
C43 C48 H48 118.5 . . ?
C47 C48 C43 123.0(2) . . ?
C47 C48 H48 118.5 . . ?
C50 C49 B1 122.15(17) . . ?
C54 C49 C50 114.90(18) . . ?
C54 C49 B1 122.76(18) . . ?
C49 C50 H50 118.5 . . ?
C51 C50 C49 123.0(2) . . ?
C51 C50 H50 118.5 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.0(2) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.6 . . ?
C53 C52 C51 118.73(19) . . ?
C53 C52 H52 120.6 . . ?
C52 C53 H53 119.7 . . ?
C52 C53 C54 120.5(2) . . ?
C54 C53 H53 119.7 . . ?
C49 C54 H54 118.6 . . ?
C53 C54 C49 122.8(2) . . ?
C53 C54 H54 118.6 . . ?
C56 C55 C60 114.79(19) . . ?
C56 C55 B1 123.61(18) . . ?
C60 C55 B1 121.50(18) . . ?
C55 C56 H56 118.5 . . ?
C57 C56 C55 123.0(2) . . ?
C57 C56 H56 118.5 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.0(2) . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 120.4 . . ?
C59 C58 C57 119.2(2) . . ?
C59 C58 H58 120.4 . . ?
C58 C59 H59 119.9 . . ?
C58 C59 C60 120.3(2) . . ?
C60 C59 H59 119.9 . . ?
C55 C60 H60 118.7 . . ?
C59 C60 C55 122.7(2) . . ?
C59 C60 H60 118.7 . . ?
C62 C61 C66 114.85(19) . . ?
C62 C61 B1 124.04(18) . . ?
C66 C61 B1 121.08(17) . . ?
C61 C62 H62 118.5 . . ?
C63 C62 C61 123.0(2) . . ?
C63 C62 H62 118.5 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 119.9(2) . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.4 . . ?
C63 C64 C65 119.2(2) . . ?
C65 C64 H64 120.4 . . ?
C64 C65 H65 120.0 . . ?
C64 C65 C66 120.0(2) . . ?
C66 C65 H65 120.0 . . ?
C61 C66 H66 118.4 . . ?
C65 C66 C61 123.1(2) . . ?
C65 C66 H66 118.4 . . ?
C43 B1 C49 108.69(16) . . ?
C43 B1 C55 111.07(16) . . ?
C43 B1 C61 108.96(16) . . ?
C55 B1 C49 109.50(16) . . ?
C55 B1 C61 111.14(16) . . ?
C61 B1 C49 107.38(15) . . ?
Cl1A C67A H67A 108.5 . . ?
Cl2A C67A Cl1A 109.4(3) . . ?
Cl2A C67A H67A 108.5 . . ?
Cl3A C67A Cl1A 112.3(3) . . ?
Cl3A C67A Cl2A 109.6(3) . . ?
Cl3A C67A H67A 108.5 . . ?
Cl1B C67B H67B 109.8 . . ?
Cl2B C67B Cl1B 112.9(13) . . ?
Cl2B C67B H67B 109.8 . . ?
Cl3B C67B Cl1B 106.3(12) . . ?
Cl3B C67B Cl2B 108.1(11) . . ?
Cl3B C67B H67B 109.8 . . ?
Cl1C C67C H67C 110.6 . . ?
Cl2C C67C Cl1C 109.1(14) . . ?
Cl2C C67C H67C 110.6 . . ?
Cl3C C67C Cl1C 110.4(14) . . ?
Cl3C C67C Cl2C 105.4(14) . . ?
Cl3C C67C H67C 110.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 S1 C1 S2 0.06(9) . . . . ?
Ni1 S1 C1 C2 179.43(16) . . . . ?
Ni1 S2 C1 S1 -0.06(9) . . . . ?
Ni1 S2 C1 C2 -179.42(17) . . . . ?
Ni1 P1 C9 C10 -178.78(17) . . . . ?
Ni1 P1 C9 C14 -1.8(2) . . . . ?
Ni1 P1 C15 C16 -68.5(2) . . . . ?
Ni1 P1 C15 C20 109.6(2) . . . . ?
Ni1 P1 C21 C22 46.81(15) . . . . ?
Ni1 P2 C22 C21 24.54(15) . . . . ?
Ni1 P2 C23 C24 104.08(16) . . . . ?
Ni1 P2 C23 C28 -74.97(16) . . . . ?
Ni1 P2 C29 C30 -30.06(15) . . . . ?
Ni1 P3 C30 C29 -43.88(14) . . . . ?
Ni1 P3 C31 C32 160.57(15) . . . . ?
Ni1 P3 C31 C36 -22.9(2) . . . . ?
Ni1 P3 C37 C38 -49.23(17) . . . . ?
Ni1 P3 C37 C42 131.09(15) . . . . ?
S1 C1 C2 C3 173.74(16) . . . . ?
S1 C1 C2 C7 -5.2(3) . . . . ?
S2 C1 C2 C3 -7.0(3) . . . . ?
S2 C1 C2 C7 174.03(17) . . . . ?
P1 C9 C10 C11 176.6(2) . . . . ?
P1 C9 C14 C13 -177.49(18) . . . . ?
P1 C15 C16 C17 178.4(2) . . . . ?
P1 C15 C20 C19 -178.7(2) . . . . ?
P1 C21 C22 P2 -44.98(17) . . . . ?
P2 C23 C24 C25 179.15(16) . . . . ?
P2 C23 C28 C27 -178.47(16) . . . . ?
P2 C29 C30 P3 47.26(16) . . . . ?
P3 C31 C32 C33 175.28(18) . . . . ?
P3 C31 C36 C35 -174.7(2) . . . . ?
P3 C37 C38 C39 -179.00(16) . . . . ?
P3 C37 C42 C41 179.37(17) . . . . ?
C1 C2 C3 C4 -179.41(19) . . . . ?
C1 C2 C7 C6 -179.4(2) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
C3 C2 C7 C6 1.6(3) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C3 C4 C5 C8 -178.4(2) . . . . ?
C4 C5 C6 C7 0.4(4) . . . . ?
C5 C6 C7 C2 -1.6(4) . . . . ?
C7 C2 C3 C4 -0.4(3) . . . . ?
C8 C5 C6 C7 179.6(2) . . . . ?
C9 P1 C15 C16 62.6(2) . . . . ?
C9 P1 C15 C20 -119.3(2) . . . . ?
C9 P1 C21 C22 -74.47(15) . . . . ?
C9 C10 C11 C12 1.3(4) . . . . ?
C10 C9 C14 C13 -0.5(3) . . . . ?
C10 C11 C12 C13 -1.2(4) . . . . ?
C11 C12 C13 C14 0.3(4) . . . . ?
C12 C13 C14 C9 0.5(4) . . . . ?
C14 C9 C10 C11 -0.4(4) . . . . ?
C15 P1 C9 C10 46.1(2) . . . . ?
C15 P1 C9 C14 -136.95(18) . . . . ?
C15 P1 C21 C22 177.47(14) . . . . ?
C15 C16 C17 C18 1.1(5) . . . . ?
C16 C15 C20 C19 -0.5(4) . . . . ?
C16 C17 C18 C19 -2.0(5) . . . . ?
C17 C18 C19 C20 1.7(5) . . . . ?
C18 C19 C20 C15 -0.4(5) . . . . ?
C20 C15 C16 C17 0.2(4) . . . . ?
C21 P1 C9 C10 -64.0(2) . . . . ?
C21 P1 C9 C14 112.92(18) . . . . ?
C21 P1 C15 C16 170.9(2) . . . . ?
C21 P1 C15 C20 -11.0(2) . . . . ?
C22 P2 C23 C24 -20.46(19) . . . . ?
C22 P2 C23 C28 160.49(15) . . . . ?
C22 P2 C29 C30 88.13(15) . . . . ?
C23 P2 C22 C21 154.39(14) . . . . ?
C23 P2 C29 C30 -158.23(13) . . . . ?
C23 C24 C25 C26 0.2(3) . . . . ?
C24 C23 C28 C27 2.4(3) . . . . ?
C24 C25 C26 C27 0.9(3) . . . . ?
C25 C26 C27 C28 -0.3(3) . . . . ?
C26 C27 C28 C23 -1.4(3) . . . . ?
C28 C23 C24 C25 -1.8(3) . . . . ?
C29 P2 C22 C21 -93.20(15) . . . . ?
C29 P2 C23 C24 -133.80(17) . . . . ?
C29 P2 C23 C28 47.16(17) . . . . ?
C30 P3 C31 C32 -81.58(19) . . . . ?
C30 P3 C31 C36 94.9(2) . . . . ?
C30 P3 C37 C38 -164.46(15) . . . . ?
C30 P3 C37 C42 15.86(19) . . . . ?
C31 P3 C30 C29 -173.00(14) . . . . ?
C31 P3 C37 C38 86.75(17) . . . . ?
C31 P3 C37 C42 -92.93(18) . . . . ?
C31 C32 C33 C34 0.2(4) . . . . ?
C32 C31 C36 C35 1.9(4) . . . . ?
C32 C33 C34 C35 0.3(4) . . . . ?
C33 C34 C35 C36 0.4(5) . . . . ?
C34 C35 C36 C31 -1.5(5) . . . . ?
C36 C31 C32 C33 -1.3(3) . . . . ?
C37 P3 C30 C29 78.10(15) . . . . ?
C37 P3 C31 C32 28.5(2) . . . . ?
C37 P3 C31 C36 -154.93(19) . . . . ?
C37 C38 C39 C40 -1.0(3) . . . . ?
C38 C37 C42 C41 -0.3(3) . . . . ?
C38 C39 C40 C41 0.9(3) . . . . ?
C39 C40 C41 C42 -0.5(3) . . . . ?
C40 C41 C42 C37 0.2(3) . . . . ?
C42 C37 C38 C39 0.7(3) . . . . ?
C43 C44 C45 C46 0.4(3) . . . . ?
C44 C43 C48 C47 -0.6(3) . . . . ?
C44 C43 B1 C49 -127.65(19) . . . . ?
C44 C43 B1 C55 111.8(2) . . . . ?
C44 C43 B1 C61 -10.9(2) . . . . ?
C44 C45 C46 C47 0.1(3) . . . . ?
C45 C46 C47 C48 -0.8(3) . . . . ?
C46 C47 C48 C43 1.0(3) . . . . ?
C48 C43 C44 C45 -0.1(3) . . . . ?
C48 C43 B1 C49 51.7(2) . . . . ?
C48 C43 B1 C55 -68.9(2) . . . . ?
C48 C43 B1 C61 168.38(17) . . . . ?
C49 C50 C51 C52 -0.6(3) . . . . ?
C50 C49 C54 C53 1.1(3) . . . . ?
C50 C49 B1 C43 25.9(3) . . . . ?
C50 C49 B1 C55 147.42(19) . . . . ?
C50 C49 B1 C61 -91.8(2) . . . . ?
C50 C51 C52 C53 1.3(3) . . . . ?
C51 C52 C53 C54 -0.9(3) . . . . ?
C52 C53 C54 C49 -0.4(3) . . . . ?
C54 C49 C50 C51 -0.6(3) . . . . ?
C54 C49 B1 C43 -159.32(18) . . . . ?
C54 C49 B1 C55 -37.8(3) . . . . ?
C54 C49 B1 C61 82.9(2) . . . . ?
C55 C56 C57 C58 -0.3(3) . . . . ?
C56 C55 C60 C59 1.7(3) . . . . ?
C56 C55 B1 C43 16.5(3) . . . . ?
C56 C55 B1 C49 -103.6(2) . . . . ?
C56 C55 B1 C61 137.95(19) . . . . ?
C56 C57 C58 C59 0.4(3) . . . . ?
C57 C58 C59 C60 0.5(3) . . . . ?
C58 C59 C60 C55 -1.7(3) . . . . ?
C60 C55 C56 C57 -0.8(3) . . . . ?
C60 C55 B1 C43 -167.22(18) . . . . ?
C60 C55 B1 C49 72.7(2) . . . . ?
C60 C55 B1 C61 -45.7(2) . . . . ?
C61 C62 C63 C64 0.6(3) . . . . ?
C62 C61 C66 C65 1.3(3) . . . . ?
C62 C61 B1 C43 98.0(2) . . . . ?
C62 C61 B1 C49 -144.48(18) . . . . ?
C62 C61 B1 C55 -24.7(3) . . . . ?
C62 C63 C64 C65 1.0(3) . . . . ?
C63 C64 C65 C66 -1.4(3) . . . . ?
C64 C65 C66 C61 0.2(3) . . . . ?
C66 C61 C62 C63 -1.8(3) . . . . ?
C66 C61 B1 C43 -79.6(2) . . . . ?
C66 C61 B1 C49 38.0(2) . . . . ?
C66 C61 B1 C55 157.70(17) . . . . ?
B1 C43 C44 C45 179.21(18) . . . . ?
B1 C43 C48 C47 -179.94(18) . . . . ?
B1 C49 C50 C51 174.50(19) . . . . ?
B1 C49 C54 C53 -173.97(19) . . . . ?
B1 C55 C56 C57 175.79(19) . . . . ?
B1 C55 C60 C59 -174.88(19) . . . . ?
B1 C61 C62 C63 -179.45(18) . . . . ?
B1 C61 C66 C65 179.10(18) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 -1 0 0.0708 0.0010 -0.9996 0.0003 -0.0007 0.0499 -0.0017
0 1 0 0.0348 -0.0010 0.9996 -0.0003 0.0007 -0.0499 0.0017
-1 0 0 0.1245 -1.0008 0.0004 0.0001 0.0349 0.0107 0.0397
1 0 0 0.1135 1.0008 -0.0004 -0.0001 -0.0349 -0.0107 -0.0397
0 0 -2 0.1491 0.0009 0.0006 -1.9988 0.0861 0.0101 -0.0396
0 0 2 0.1201 -0.0009 -0.0006 1.9988 -0.0861 -0.0101 0.0396
-1 1 0 0.0957 -1.0018 1.0000 -0.0002 0.0356 -0.0392 0.0414
1 -2 -2 0.1388 1.0037 -1.9990 -1.9983 0.0499 0.0991 -0.0827

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform and hexane'
####################################################################### 
# 
# 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_rah130008
_database_code_depnum_ccdc_archive 'CCDC 1033176'
_audit_update_record             
;
2014-11-07 deposited with the CCDC.
2015-01-06 downloaded from the CCDC.
;
_audit_creation_date             2013-08-06
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2013.07.19 svn.r2750, GUI svn.r4539)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C42 H40 Ni O P3 S2 +, C24 H20 B -, C4 H8 O'
_chemical_formula_sum            'C70 H68 B Ni O2 P3 S2'
_chemical_formula_weight         1167.79
_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'
B B 0.0013 0.0007 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.9067(9)
_cell_length_b                   14.4762(9)
_cell_length_c                   15.5552(10)
_cell_angle_alpha                93.2523(19)
_cell_angle_beta                 106.7604(19)
_cell_angle_gamma                98.3313(19)
_cell_volume                     2950.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.28
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0998 before and 0.0507 after correction.
The Ratio of minimum to maximum transmission is 0.8810.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'dark orange'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 The data collection nominally covered a full sphere of reciprocal space by
 a combination of 3 sets of ω scans each set at different φ angles and each
 scan (15 s exposure) covering -0.5° degrees in ω. The crystal to detector 
 distance was 45 mm.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            40258
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.546
_diffrn_reflns_theta_min         2.084
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker Photon 100 Area Detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          
;Disorder in the THF molecule required moderate restraints and some constraints
to maintain chemical sense in the model, for this molecule the occupancies of 
the disorder were refined against an isotrpic model and then fixed for the 
anisotropic refinement.
;
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10330
_reflns_number_total             13545
_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       'Apex2 - SAINT (Bruker 2013)'
_computing_data_collection       'Apex2 (Bruker 2013)'
_computing_data_reduction        'Apex2 - SAINT (Bruker 2013)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     728
_refine_ls_number_reflns         13545
_refine_ls_number_restraints     169
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.015
_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)+(0.0553P)²+1.1545P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1103
_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. Restrained distances
 C7T-C6T \\sim C2T-C3T
 with sigma of 0.02
 C4T-C3T \\sim C7T-C8T \\sim C2T-C1T \\sim C6T-C5T
 with sigma of 0.02
 O2T-C8T \\sim O1T-C4T \\sim O1T-C1T \\sim O2T-C5T
 with sigma of 0.02
 C7T-C5T \\sim C3T-C1T \\sim C6T-C4T \\sim C8T-C2T
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O2T \\sim C8T \\sim C7T \\sim C6T \\sim C5T \\sim C2T \\sim C3T \\sim C4T \\sim
C1T \\sim O1T: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(C8T) = Uanis(C4T)
Uanis(C7T) = Uanis(C3T)
Uanis(C6T) = Uanis(C2T)
Uanis(C5T) = Uanis(C1T)
Uanis(O2T) = Uanis(O1T)
4. Others
 Fixed Sof: O1T(0.4) O2T(0.6) C1T(0.4) H1TA(0.4) H1TB(0.4) C2T(0.4) H2TA(0.4)
 H2TB(0.4) C3T(0.4) H3TA(0.4) H3TB(0.4) C4T(0.4) H4TA(0.4) H4TB(0.4) C5T(0.6)
 H5TA(0.6) H5TB(0.6) C6T(0.6) H6TA(0.6) H6TB(0.6) C7T(0.6) H7TA(0.6) H7TB(0.6)
 C8T(0.6) H8TA(0.6) H8TB(0.6)
5.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C29(H29A,H29B), C30(H30A,H30B), C1T(H1TA,
 H1TB), C2T(H2TA,H2TB), C3T(H3TA,H3TB), C4T(H4TA,H4TB), C5T(H5TA,H5TB),
 C6T(H6TA,H6TB), C7T(H7TA,H7TB), C8T(H8TA,H8TB)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C32(H32), C33(H33), C34(H34), C35(H35),
 C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C2B(H2B), C3B(H3B),
  C4B(H4B), C5B(H5B), C6B(H6B), C8B(H8BA), C9B(H9B), C10B(H10B), C11B(H11B),
 C12B(H12B), C14B(H14B), C15B(H15B), C16B(H16B), C17B(H17B), C18B(H18B),
 C20B(H20B), C21B(H21C), C22B(H22C), C23B(H23B), C24B(H24B)
5.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_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 0.23882(2) 0.79593(2) 0.12872(2) 0.01432(7) Uani 1 1 d . . . . .
S1 S 0.08955(4) 0.74530(4) 0.02537(3) 0.02013(12) Uani 1 1 d . . . . .
S2 S 0.26855(4) 0.82899(4) -0.00306(3) 0.01655(11) Uani 1 1 d . . . . .
P1 P 0.19124(4) 0.91493(4) 0.19536(4) 0.01592(12) Uani 1 1 d . . . . .
P2 P 0.39234(4) 0.84339(4) 0.21796(3) 0.01510(12) Uani 1 1 d . . . . .
P3 P 0.24458(4) 0.66281(4) 0.19107(4) 0.01724(12) Uani 1 1 d . . . . .
O1 O -0.08034(11) 0.75464(11) -0.41823(10) 0.0267(4) Uani 1 1 d . . . . .
C1 C 0.14452(15) 0.78333(14) -0.05347(13) 0.0155(4) Uani 1 1 d . . . . .
C2 C 0.09005(15) 0.77730(14) -0.14891(13) 0.0169(4) Uani 1 1 d . . . . .
C3 C -0.01490(17) 0.74637(18) -0.17846(15) 0.0276(5) Uani 1 1 d . . . . .
H3 H -0.0497 0.7295 -0.1358 0.033 Uiso 1 1 calc R U . . .
C4 C -0.06850(18) 0.73992(19) -0.26819(15) 0.0310(6) Uani 1 1 d . . . . .
H4 H -0.1401 0.7193 -0.2872 0.037 Uiso 1 1 calc R U . . .
C5 C -0.01875(16) 0.76339(15) -0.33144(14) 0.0211(5) Uani 1 1 d . . . . .
C6 C 0.08545(16) 0.79373(15) -0.30432(14) 0.0206(5) Uani 1 1 d . . . . .
H6 H 0.1199 0.8095 -0.3474 0.025 Uiso 1 1 calc R U . . .
C7 C 0.13905(16) 0.80077(15) -0.21324(14) 0.0189(4) Uani 1 1 d . . . . .
H7 H 0.2106 0.8220 -0.1943 0.023 Uiso 1 1 calc R U . . .
C8 C -0.0351(2) 0.7747(2) -0.48753(16) 0.0403(7) Uani 1 1 d . . . . .
H8A H -0.0876 0.7622 -0.5463 0.060 Uiso 1 1 calc R U . . .
H8B H 0.0166 0.7348 -0.4859 0.060 Uiso 1 1 calc R U . . .
H8C H -0.0030 0.8408 -0.4782 0.060 Uiso 1 1 calc R U . . .
C9 C 0.18947(16) 1.02236(15) 0.13954(15) 0.0193(4) Uani 1 1 d . . . . .
C10 C 0.23591(18) 1.11013(16) 0.18450(17) 0.0266(5) Uani 1 1 d . . . . .
H10 H 0.2711 1.1160 0.2473 0.032 Uiso 1 1 calc R U . . .
C11 C 0.23135(19) 1.18922(17) 0.13845(19) 0.0345(6) Uani 1 1 d . . . . .
H11 H 0.2636 1.2491 0.1698 0.041 Uiso 1 1 calc R U . . .
C12 C 0.18030(19) 1.18169(17) 0.04739(19) 0.0339(6) Uani 1 1 d . . . . .
H12 H 0.1774 1.2362 0.0161 0.041 Uiso 1 1 calc R U . . .
C13 C 0.13346(18) 1.09475(17) 0.00199(17) 0.0299(5) Uani 1 1 d . . . . .
H13 H 0.0980 1.0894 -0.0607 0.036 Uiso 1 1 calc R U . . .
C14 C 0.13793(17) 1.01512(16) 0.04752(15) 0.0238(5) Uani 1 1 d . . . . .
H14 H 0.1057 0.9554 0.0159 0.029 Uiso 1 1 calc R U . . .
C15 C 0.07279(15) 0.89957(15) 0.22454(13) 0.0170(4) Uani 1 1 d . . . . .
C16 C 0.02510(17) 0.80908(15) 0.22621(15) 0.0237(5) Uani 1 1 d . . . . .
H16 H 0.0516 0.7570 0.2077 0.028 Uiso 1 1 calc R U . . .
C17 C -0.06116(18) 0.79415(17) 0.25475(16) 0.0282(5) Uani 1 1 d . . . . .
H17 H -0.0927 0.7320 0.2570 0.034 Uiso 1 1 calc R U . . .
C18 C -0.10093(17) 0.86918(16) 0.27970(15) 0.0253(5) Uani 1 1 d . . . . .
H18 H -0.1602 0.8588 0.2989 0.030 Uiso 1 1 calc R U . . .
C19 C -0.05498(18) 0.95962(17) 0.27693(16) 0.0277(5) Uani 1 1 d . . . . .
H19 H -0.0830 1.0113 0.2938 0.033 Uiso 1 1 calc R U . . .
C20 C 0.03207(17) 0.97530(16) 0.24954(15) 0.0235(5) Uani 1 1 d . . . . .
H20 H 0.0637 1.0376 0.2479 0.028 Uiso 1 1 calc R U . . .
C21 C 0.28862(16) 0.94539(15) 0.30530(13) 0.0193(4) Uani 1 1 d . . . . .
H21A H 0.2839 1.0077 0.3320 0.023 Uiso 1 1 calc R U . . .
H21B H 0.2778 0.8984 0.3469 0.023 Uiso 1 1 calc R U . . .
C22 C 0.39332(16) 0.94722(15) 0.29221(14) 0.0197(4) Uani 1 1 d . . . . .
H22A H 0.4450 0.9480 0.3515 0.024 Uiso 1 1 calc R U . . .
H22B H 0.4118 1.0049 0.2652 0.024 Uiso 1 1 calc R U . . .
C23 C 0.49420(15) 0.87775(15) 0.16954(13) 0.0172(4) Uani 1 1 d . . . . .
C24 C 0.50072(17) 0.96415(15) 0.13466(14) 0.0221(5) Uani 1 1 d . . . . .
H24 H 0.4505 1.0023 0.1344 0.027 Uiso 1 1 calc R U . . .
C25 C 0.57962(19) 0.99483(17) 0.10053(16) 0.0292(5) Uani 1 1 d . . . . .
H25 H 0.5845 1.0547 0.0786 0.035 Uiso 1 1 calc R U . . .
C26 C 0.65088(18) 0.93954(19) 0.09809(16) 0.0326(6) Uani 1 1 d . . . . .
H26 H 0.7049 0.9610 0.0743 0.039 Uiso 1 1 calc R U . . .
C27 C 0.64432(19) 0.8527(2) 0.13017(17) 0.0342(6) Uani 1 1 d . . . . .
H27 H 0.6933 0.8140 0.1277 0.041 Uiso 1 1 calc R U . . .
C28 C 0.56643(17) 0.82170(17) 0.16598(15) 0.0260(5) Uani 1 1 d . . . . .
H28 H 0.5624 0.7619 0.1882 0.031 Uiso 1 1 calc R U . . .
C29 C 0.43011(17) 0.75157(15) 0.29144(14) 0.0224(5) Uani 1 1 d . . . . .
H29A H 0.4670 0.7107 0.2641 0.027 Uiso 1 1 calc R U . . .
H29B H 0.4764 0.7807 0.3508 0.027 Uiso 1 1 calc R U . . .
C30 C 0.33570(17) 0.69324(15) 0.30391(14) 0.0239(5) Uani 1 1 d . . . . .
H30A H 0.3068 0.7299 0.3430 0.029 Uiso 1 1 calc R U . . .
H30B H 0.3529 0.6358 0.3320 0.029 Uiso 1 1 calc R U . . .
C31 C 0.13081(17) 0.59404(15) 0.20454(14) 0.0199(4) Uani 1 1 d . . . . .
C32 C 0.06340(19) 0.53679(16) 0.13049(16) 0.0302(6) Uani 1 1 d . . . . .
H32 H 0.0791 0.5321 0.0751 0.036 Uiso 1 1 calc R U . . .
C33 C -0.0261(2) 0.48671(18) 0.13690(18) 0.0370(6) Uani 1 1 d . . . . .
H33 H -0.0715 0.4479 0.0859 0.044 Uiso 1 1 calc R U . . .
C34 C -0.05016(19) 0.49256(17) 0.21645(17) 0.0311(6) Uani 1 1 d . . . . .
H34 H -0.1120 0.4580 0.2204 0.037 Uiso 1 1 calc R U . . .
C35 C 0.01554(19) 0.54852(18) 0.29014(17) 0.0328(6) Uani 1 1 d . . . . .
H35 H -0.0012 0.5528 0.3451 0.039 Uiso 1 1 calc R U . . .
C36 C 0.10611(18) 0.59890(16) 0.28521(15) 0.0263(5) Uani 1 1 d . . . . .
H36 H 0.1514 0.6368 0.3369 0.032 Uiso 1 1 calc R U . . .
C37 C 0.29856(16) 0.57458(15) 0.13989(14) 0.0202(5) Uani 1 1 d . . . . .
C38 C 0.3170(2) 0.58614(17) 0.05803(16) 0.0303(6) Uani 1 1 d . . . . .
H38 H 0.3021 0.6405 0.0288 0.036 Uiso 1 1 calc R U . . .
C39 C 0.3570(2) 0.51886(19) 0.0182(2) 0.0455(7) Uani 1 1 d . . . . .
H39 H 0.3671 0.5262 -0.0390 0.055 Uiso 1 1 calc R U . . .
C40 C 0.3820(2) 0.44158(19) 0.0616(2) 0.0430(7) Uani 1 1 d . . . . .
H40 H 0.4100 0.3959 0.0347 0.052 Uiso 1 1 calc R U . . .
C41 C 0.36632(19) 0.43043(17) 0.14476(19) 0.0346(6) Uani 1 1 d . . . . .
H41 H 0.3850 0.3777 0.1753 0.042 Uiso 1 1 calc R U . . .
C42 C 0.32373(18) 0.49564(16) 0.18315(16) 0.0281(5) Uani 1 1 d . . . . .
H42 H 0.3115 0.4868 0.2394 0.034 Uiso 1 1 calc R U . . .
C1B C 0.30917(15) 0.83312(15) 0.58769(14) 0.0175(4) Uani 1 1 d . . . . .
C2B C 0.23458(16) 0.83518(16) 0.50536(14) 0.0212(5) Uani 1 1 d . . . . .
H2B H 0.2216 0.7847 0.4596 0.025 Uiso 1 1 calc R U . . .
C3B C 0.17883(17) 0.90789(16) 0.48774(15) 0.0242(5) Uani 1 1 d . . . . .
H3B H 0.1294 0.9066 0.4307 0.029 Uiso 1 1 calc R U . . .
C4B C 0.19509(17) 0.98221(16) 0.55305(16) 0.0247(5) Uani 1 1 d . . . . .
H4B H 0.1565 1.0317 0.5417 0.030 Uiso 1 1 calc R U . . .
C5B C 0.26841(17) 0.98337(16) 0.63513(16) 0.0244(5) Uani 1 1 d . . . . .
H5B H 0.2810 1.0343 0.6804 0.029 Uiso 1 1 calc R U . . .
C6B C 0.32346(16) 0.91049(15) 0.65153(15) 0.0209(5) Uani 1 1 d . . . . .
H6B H 0.3732 0.9129 0.7086 0.025 Uiso 1 1 calc R U . . .
C7B C 0.40805(17) 0.73865(14) 0.71693(14) 0.0193(4) Uani 1 1 d . . . . .
C8B C 0.49761(17) 0.78621(15) 0.77903(14) 0.0219(5) Uani 1 1 d . . . . .
H8BA H 0.5470 0.8210 0.7568 0.026 Uiso 1 1 calc R U . . .
C9B C 0.51843(18) 0.78528(16) 0.87217(15) 0.0252(5) Uani 1 1 d . . . . .
H9B H 0.5808 0.8189 0.9117 0.030 Uiso 1 1 calc R U . . .
C10B C 0.44863(18) 0.73557(17) 0.90688(15) 0.0266(5) Uani 1 1 d . . . . .
H10B H 0.4619 0.7348 0.9702 0.032 Uiso 1 1 calc R U . . .
C11B C 0.3590(2) 0.68688(18) 0.84787(16) 0.0305(6) Uani 1 1 d . . . . .
H11B H 0.3098 0.6525 0.8707 0.037 Uiso 1 1 calc R U . . .
C12B C 0.34040(18) 0.68798(16) 0.75543(15) 0.0262(5) Uani 1 1 d . . . . .
H12B H 0.2788 0.6526 0.7164 0.031 Uiso 1 1 calc R U . . .
C13B C 0.31718(17) 0.65007(15) 0.54953(13) 0.0210(5) Uani 1 1 d . . . . .
C14B C 0.21641(19) 0.61685(17) 0.54672(15) 0.0281(5) Uani 1 1 d . . . . .
H14B H 0.1822 0.6560 0.5744 0.034 Uiso 1 1 calc R U . . .
C15B C 0.1646(2) 0.52901(18) 0.50516(16) 0.0366(7) Uani 1 1 d . . . . .
H15B H 0.0973 0.5084 0.5070 0.044 Uiso 1 1 calc R U . . .
C16B C 0.2102(2) 0.47134(17) 0.46113(17) 0.0382(7) Uani 1 1 d . . . . .
H16B H 0.1747 0.4114 0.4324 0.046 Uiso 1 1 calc R U . . .
C17B C 0.3079(2) 0.50219(16) 0.45966(16) 0.0337(6) Uani 1 1 d . . . . .
H17B H 0.3400 0.4638 0.4289 0.040 Uiso 1 1 calc R U . . .
C18B C 0.35995(19) 0.58985(15) 0.50331(14) 0.0250(5) Uani 1 1 d . . . . .
H18B H 0.4275 0.6095 0.5016 0.030 Uiso 1 1 calc R U . . .
C19B C 0.48464(16) 0.78217(14) 0.58122(13) 0.0179(4) Uani 1 1 d . . . . .
C20B C 0.56576(17) 0.73109(15) 0.60505(14) 0.0222(5) Uani 1 1 d . . . . .
H20B H 0.5593 0.6789 0.6385 0.027 Uiso 1 1 calc R U . . .
C21B C 0.65413(17) 0.75374(16) 0.58177(15) 0.0250(5) Uani 1 1 d . . . . .
H21C H 0.7060 0.7162 0.5981 0.030 Uiso 1 1 calc R U . . .
C22B C 0.66807(17) 0.83059(16) 0.53489(15) 0.0239(5) Uani 1 1 d . . . . .
H22C H 0.7293 0.8466 0.5195 0.029 Uiso 1 1 calc R U . . .
C23B C 0.59110(17) 0.88338(15) 0.51104(14) 0.0208(5) Uani 1 1 d . . . . .
H23B H 0.5994 0.9367 0.4793 0.025 Uiso 1 1 calc R U . . .
C24B C 0.50133(16) 0.85885(14) 0.53339(13) 0.0180(4) Uani 1 1 d . . . . .
H24B H 0.4492 0.8958 0.5154 0.022 Uiso 1 1 calc R U . . .
B1B B 0.37942(19) 0.75050(17) 0.60771(16) 0.0178(5) Uani 1 1 d . . . . .
O1T O 0.7496(10) 0.6754(9) 0.3013(9) 0.0430(14) Uani 0.4 1 d D U P A 2
O2T O 0.7245(6) 0.6916(5) 0.2811(5) 0.0430(14) Uani 0.6 1 d D U P B 1
C1T C 0.7236(12) 0.5931(10) 0.2397(10) 0.055(2) Uani 0.4 1 d D U P A 2
H1TA H 0.7613 0.5435 0.2665 0.066 Uiso 0.4 1 calc R U P A 2
H1TB H 0.7396 0.6066 0.1832 0.066 Uiso 0.4 1 calc R U P A 2
C2T C 0.6112(19) 0.563(3) 0.2218(16) 0.0554(13) Uani 0.4 1 d D U P A 2
H2TA H 0.5886 0.4973 0.1944 0.067 Uiso 0.4 1 calc R U P A 2
H2TB H 0.5717 0.6045 0.1821 0.067 Uiso 0.4 1 calc R U P A 2
C3T C 0.6019(19) 0.574(2) 0.3166(17) 0.043(2) Uani 0.4 1 d D U P A 2
H3TA H 0.6210 0.5207 0.3505 0.052 Uiso 0.4 1 calc R U P A 2
H3TB H 0.5326 0.5835 0.3163 0.052 Uiso 0.4 1 calc R U P A 2
C4T C 0.680(2) 0.663(2) 0.3528(18) 0.0491(16) Uani 0.4 1 d D U P A 2
H4TA H 0.6443 0.7181 0.3503 0.059 Uiso 0.4 1 calc R U P A 2
H4TB H 0.7175 0.6594 0.4167 0.059 Uiso 0.4 1 calc R U P A 2
C5T C 0.7012(8) 0.6151(6) 0.2130(6) 0.055(2) Uani 0.6 1 d D U P B 1
H5TA H 0.7578 0.5787 0.2231 0.066 Uiso 0.6 1 calc R U P B 1
H5TB H 0.6889 0.6378 0.1526 0.066 Uiso 0.6 1 calc R U P B 1
C6T C 0.6069(14) 0.556(2) 0.2204(11) 0.0554(13) Uani 0.6 1 d D U P B 1
H6TA H 0.6037 0.4891 0.2010 0.067 Uiso 0.6 1 calc R U P B 1
H6TB H 0.5447 0.5777 0.1842 0.067 Uiso 0.6 1 calc R U P B 1
C7T C 0.6199(12) 0.5717(15) 0.3203(10) 0.043(2) Uani 0.6 1 d D U P B 1
H7TA H 0.6490 0.5198 0.3514 0.052 Uiso 0.6 1 calc R U P B 1
H7TB H 0.5532 0.5740 0.3304 0.052 Uiso 0.6 1 calc R U P B 1
C8T C 0.6918(16) 0.6648(16) 0.3569(11) 0.0491(16) Uani 0.6 1 d D U P B 1
H8TA H 0.6557 0.7122 0.3765 0.059 Uiso 0.6 1 calc R U P B 1
H8TB H 0.7503 0.6566 0.4083 0.059 Uiso 0.6 1 calc R U P B 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 S1 2.2206(6) . ?
Ni1 S2 2.2683(6) . ?
Ni1 P1 2.2367(6) . ?
Ni1 P2 2.1712(6) . ?
Ni1 P3 2.2074(6) . ?
S1 C1 1.699(2) . ?
S2 C1 1.690(2) . ?
P1 C9 1.824(2) . ?
P1 C15 1.818(2) . ?
P1 C21 1.833(2) . ?
P2 C22 1.839(2) . ?
P2 C23 1.810(2) . ?
P2 C29 1.838(2) . ?
P3 C30 1.830(2) . ?
P3 C31 1.816(2) . ?
P3 C37 1.826(2) . ?
O1 C5 1.362(2) . ?
O1 C8 1.420(3) . ?
C1 C2 1.450(3) . ?
C2 C3 1.394(3) . ?
C2 C7 1.395(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(3) . ?
C5 C6 1.383(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(3) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.386(3) . ?
C9 C14 1.394(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(3) . ?
C15 C20 1.390(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.373(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(3) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.524(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.393(3) . ?
C23 C28 1.391(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.368(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(3) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.523(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.392(3) . ?
C31 C36 1.394(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.380(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.373(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.371(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.384(3) . ?
C37 C42 1.396(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.389(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.376(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.386(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.379(3) . ?
C42 H42 0.9500 . ?
C1B C2B 1.401(3) . ?
C1B C6B 1.405(3) . ?
C1B B1B 1.639(3) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.390(3) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.383(3) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.383(3) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.384(3) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.393(3) . ?
C7B C12B 1.399(3) . ?
C7B B1B 1.654(3) . ?
C8B H8BA 0.9500 . ?
C8B C9B 1.394(3) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.377(3) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.380(3) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.387(3) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.401(3) . ?
C13B C18B 1.399(3) . ?
C13B B1B 1.648(3) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.388(3) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.381(4) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.374(4) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.396(3) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.410(3) . ?
C19B C24B 1.399(3) . ?
C19B B1B 1.642(3) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.379(3) . ?
C21B H21C 0.9500 . ?
C21B C22B 1.385(3) . ?
C22B H22C 0.9500 . ?
C22B C23B 1.381(3) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.393(3) . ?
C24B H24B 0.9500 . ?
O1T C1T 1.419(12) . ?
O1T C4T 1.426(14) . ?
O2T C5T 1.421(8) . ?
O2T C8T 1.434(11) . ?
C1T H1TA 0.9900 . ?
C1T H1TB 0.9900 . ?
C1T C2T 1.499(14) . ?
C2T H2TA 0.9900 . ?
C2T H2TB 0.9900 . ?
C2T C3T 1.518(13) . ?
C3T H3TA 0.9900 . ?
C3T H3TB 0.9900 . ?
C3T C4T 1.518(13) . ?
C4T H4TA 0.9900 . ?
C4T H4TB 0.9900 . ?
C5T H5TA 0.9900 . ?
C5T H5TB 0.9900 . ?
C5T C6T 1.496(12) . ?
C6T H6TA 0.9900 . ?
C6T H6TB 0.9900 . ?
C6T C7T 1.511(10) . ?
C7T H7TA 0.9900 . ?
C7T H7TB 0.9900 . ?
C7T C8T 1.528(9) . ?
C8T H8TA 0.9900 . ?
C8T H8TB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ni1 S2 76.25(2) . . ?
S1 Ni1 P1 96.86(2) . . ?
P1 Ni1 S2 112.90(2) . . ?
P2 Ni1 S1 173.69(2) . . ?
P2 Ni1 S2 97.99(2) . . ?
P2 Ni1 P1 87.72(2) . . ?
P2 Ni1 P3 86.82(2) . . ?
P3 Ni1 S1 94.70(2) . . ?
P3 Ni1 S2 128.05(2) . . ?
P3 Ni1 P1 118.98(2) . . ?
C1 S1 Ni1 87.69(7) . . ?
C1 S2 Ni1 86.34(7) . . ?
C9 P1 Ni1 115.96(7) . . ?
C9 P1 C21 105.87(10) . . ?
C15 P1 Ni1 121.34(7) . . ?
C15 P1 C9 103.77(10) . . ?
C15 P1 C21 103.15(9) . . ?
C21 P1 Ni1 105.12(7) . . ?
C22 P2 Ni1 109.29(7) . . ?
C23 P2 Ni1 119.13(7) . . ?
C23 P2 C22 104.79(10) . . ?
C23 P2 C29 107.22(10) . . ?
C29 P2 Ni1 109.01(7) . . ?
C29 P2 C22 106.72(10) . . ?
C30 P3 Ni1 105.45(7) . . ?
C31 P3 Ni1 121.27(7) . . ?
C31 P3 C30 107.05(10) . . ?
C31 P3 C37 102.29(10) . . ?
C37 P3 Ni1 115.97(7) . . ?
C37 P3 C30 103.21(11) . . ?
C5 O1 C8 118.42(17) . . ?
S2 C1 S1 109.71(11) . . ?
C2 C1 S1 123.59(15) . . ?
C2 C1 S2 126.70(16) . . ?
C3 C2 C1 119.47(19) . . ?
C3 C2 C7 118.18(19) . . ?
C7 C2 C1 122.35(19) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
O1 C5 C4 114.81(19) . . ?
O1 C5 C6 125.0(2) . . ?
C6 C5 C4 120.2(2) . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119.1(2) . . ?
C7 C6 H6 120.4 . . ?
C2 C7 H7 119.3 . . ?
C6 C7 C2 121.34(19) . . ?
C6 C7 H7 119.3 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P1 123.07(17) . . ?
C10 C9 C14 119.0(2) . . ?
C14 C9 P1 117.92(16) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(2) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(2) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.7(2) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 H14 119.9 . . ?
C13 C14 C9 120.2(2) . . ?
C13 C14 H14 119.9 . . ?
C16 C15 P1 118.31(16) . . ?
C16 C15 C20 119.5(2) . . ?
C20 C15 P1 122.14(16) . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.3(2) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.1(2) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(2) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 H20 120.1 . . ?
C19 C20 C15 119.8(2) . . ?
C19 C20 H20 120.1 . . ?
P1 C21 H21A 109.9 . . ?
P1 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C22 C21 P1 108.82(14) . . ?
C22 C21 H21A 109.9 . . ?
C22 C21 H21B 109.9 . . ?
P2 C22 H22A 109.6 . . ?
P2 C22 H22B 109.6 . . ?
C21 C22 P2 110.06(14) . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 P2 118.59(16) . . ?
C28 C23 P2 122.79(17) . . ?
C28 C23 C24 118.6(2) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.5(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 120.0 . . ?
C25 C26 C27 120.0(2) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(2) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 H28 119.9 . . ?
C27 C28 C23 120.3(2) . . ?
C27 C28 H28 119.9 . . ?
P2 C29 H29A 109.8 . . ?
P2 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
C30 C29 P2 109.60(15) . . ?
C30 C29 H29A 109.8 . . ?
C30 C29 H29B 109.8 . . ?
P3 C30 H30A 110.5 . . ?
P3 C30 H30B 110.5 . . ?
C29 C30 P3 106.34(14) . . ?
C29 C30 H30A 110.5 . . ?
C29 C30 H30B 110.5 . . ?
H30A C30 H30B 108.7 . . ?
C32 C31 P3 118.82(17) . . ?
C32 C31 C36 118.5(2) . . ?
C36 C31 P3 122.67(17) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(2) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.5(2) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.7(2) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.7(2) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 H36 119.9 . . ?
C35 C36 C31 120.1(2) . . ?
C35 C36 H36 119.9 . . ?
C38 C37 P3 120.19(17) . . ?
C38 C37 C42 118.9(2) . . ?
C42 C37 P3 120.86(17) . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.5(2) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0(3) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0(2) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.1(2) . . ?
C42 C41 H41 119.9 . . ?
C37 C42 H42 119.8 . . ?
C41 C42 C37 120.4(2) . . ?
C41 C42 H42 119.8 . . ?
C2B C1B C6B 114.8(2) . . ?
C2B C1B B1B 123.42(19) . . ?
C6B C1B B1B 121.69(18) . . ?
C1B C2B H2B 118.6 . . ?
C3B C2B C1B 122.9(2) . . ?
C3B C2B H2B 118.6 . . ?
C2B C3B H3B 119.9 . . ?
C4B C3B C2B 120.2(2) . . ?
C4B C3B H3B 119.9 . . ?
C3B C4B H4B 120.5 . . ?
C5B C4B C3B 118.9(2) . . ?
C5B C4B H4B 120.5 . . ?
C4B C5B H5B 119.9 . . ?
C4B C5B C6B 120.2(2) . . ?
C6B C5B H5B 119.9 . . ?
C1B C6B H6B 118.5 . . ?
C5B C6B C1B 123.0(2) . . ?
C5B C6B H6B 118.5 . . ?
C8B C7B C12B 114.50(19) . . ?
C8B C7B B1B 122.32(19) . . ?
C12B C7B B1B 122.88(19) . . ?
C7B C8B H8BA 118.3 . . ?
C7B C8B C9B 123.3(2) . . ?
C9B C8B H8BA 118.3 . . ?
C8B C9B H9B 120.0 . . ?
C10B C9B C8B 120.0(2) . . ?
C10B C9B H9B 120.0 . . ?
C9B C10B H10B 120.6 . . ?
C9B C10B C11B 118.7(2) . . ?
C11B C10B H10B 120.6 . . ?
C10B C11B H11B 119.9 . . ?
C10B C11B C12B 120.3(2) . . ?
C12B C11B H11B 119.9 . . ?
C7B C12B H12B 118.4 . . ?
C11B C12B C7B 123.2(2) . . ?
C11B C12B H12B 118.4 . . ?
C14B C13B B1B 121.0(2) . . ?
C18B C13B C14B 114.8(2) . . ?
C18B C13B B1B 124.1(2) . . ?
C13B C14B H14B 118.7 . . ?
C15B C14B C13B 122.7(2) . . ?
C15B C14B H14B 118.7 . . ?
C14B C15B H15B 119.7 . . ?
C16B C15B C14B 120.5(2) . . ?
C16B C15B H15B 119.7 . . ?
C15B C16B H16B 120.6 . . ?
C17B C16B C15B 118.9(2) . . ?
C17B C16B H16B 120.6 . . ?
C16B C17B H17B 120.0 . . ?
C16B C17B C18B 120.1(2) . . ?
C18B C17B H17B 120.0 . . ?
C13B C18B H18B 118.5 . . ?
C17B C18B C13B 123.0(2) . . ?
C17B C18B H18B 118.5 . . ?
C20B C19B B1B 120.97(19) . . ?
C24B C19B C20B 114.83(19) . . ?
C24B C19B B1B 124.19(19) . . ?
C19B C20B H20B 118.6 . . ?
C21B C20B C19B 122.7(2) . . ?
C21B C20B H20B 118.6 . . ?
C20B C21B H21C 119.7 . . ?
C20B C21B C22B 120.7(2) . . ?
C22B C21B H21C 119.7 . . ?
C21B C22B H22C 120.7 . . ?
C23B C22B C21B 118.6(2) . . ?
C23B C22B H22C 120.7 . . ?
C22B C23B H23B 119.9 . . ?
C22B C23B C24B 120.3(2) . . ?
C24B C23B H23B 119.9 . . ?
C19B C24B H24B 118.6 . . ?
C23B C24B C19B 122.9(2) . . ?
C23B C24B H24B 118.6 . . ?
C1B B1B C7B 107.61(17) . . ?
C1B B1B C13B 110.91(17) . . ?
C1B B1B C19B 109.31(17) . . ?
C13B B1B C7B 109.52(17) . . ?
C19B B1B C7B 109.44(17) . . ?
C19B B1B C13B 110.00(17) . . ?
C1T O1T C4T 105.0(16) . . ?
C5T O2T C8T 111.3(10) . . ?
O1T C1T H1TA 110.7 . . ?
O1T C1T H1TB 110.7 . . ?
O1T C1T C2T 105.0(15) . . ?
H1TA C1T H1TB 108.8 . . ?
C2T C1T H1TA 110.7 . . ?
C2T C1T H1TB 110.7 . . ?
C1T C2T H2TA 111.5 . . ?
C1T C2T H2TB 111.5 . . ?
C1T C2T C3T 101.2(11) . . ?
H2TA C2T H2TB 109.3 . . ?
C3T C2T H2TA 111.5 . . ?
C3T C2T H2TB 111.5 . . ?
C2T C3T H3TA 112.0 . . ?
C2T C3T H3TB 112.0 . . ?
C2T C3T C4T 99(2) . . ?
H3TA C3T H3TB 109.7 . . ?
C4T C3T H3TA 112.0 . . ?
C4T C3T H3TB 112.0 . . ?
O1T C4T C3T 110.6(17) . . ?
O1T C4T H4TA 109.5 . . ?
O1T C4T H4TB 109.5 . . ?
C3T C4T H4TA 109.5 . . ?
C3T C4T H4TB 109.5 . . ?
H4TA C4T H4TB 108.1 . . ?
O2T C5T H5TA 110.7 . . ?
O2T C5T H5TB 110.7 . . ?
O2T C5T C6T 105.4(9) . . ?
H5TA C5T H5TB 108.8 . . ?
C6T C5T H5TA 110.7 . . ?
C6T C5T H5TB 110.7 . . ?
C5T C6T H6TA 111.4 . . ?
C5T C6T H6TB 111.4 . . ?
C5T C6T C7T 102.0(8) . . ?
H6TA C6T H6TB 109.2 . . ?
C7T C6T H6TA 111.4 . . ?
C7T C6T H6TB 111.4 . . ?
C6T C7T H7TA 110.2 . . ?
C6T C7T H7TB 110.2 . . ?
C6T C7T C8T 107.6(15) . . ?
H7TA C7T H7TB 108.5 . . ?
C8T C7T H7TA 110.2 . . ?
C8T C7T H7TB 110.2 . . ?
O2T C8T C7T 103.3(12) . . ?
O2T C8T H8TA 111.1 . . ?
O2T C8T H8TB 111.1 . . ?
C7T C8T H8TA 111.1 . . ?
C7T C8T H8TB 111.1 . . ?
H8TA C8T H8TB 109.1 . . ?

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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.
;
_shelxl_version_number           2013-3
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF and hexane'
####################################################################### 
# 
# 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_rah140019
_database_code_depnum_ccdc_archive 'CCDC 1033177'
_audit_update_record             
;
2014-11-07 deposited with the CCDC.
2015-01-06 downloaded from the CCDC.
;
_audit_creation_date             2014-07-29
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C41 H37 Cl Ni P3 S2 +, C24 H20 B -, C4 H8 O'
_chemical_formula_sum            'C69 H65 B Cl Ni O P3 S2'
_chemical_formula_weight         1172.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C60 H56 B1 P3 S2 Ni1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.8395(3)
_cell_length_b                   14.8535(4)
_cell_length_c                   15.4286(4)
_cell_angle_alpha                98.071(2)
_cell_angle_beta                 106.232(2)
_cell_angle_gamma                97.210(2)
_cell_volume                     2969.37(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    29736
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.8400
_cell_measurement_theta_min      3.3350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            98379
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.431
_diffrn_reflns_theta_min         2.760
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 10.3968
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -15.00   68.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       10.4695   38.0000    0.0000 83

#__ type_ start__ end____ width___ exp.time_
  2 omega  -21.00   39.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       10.4695   82.0000   84.0000 60

#__ type_ start__ end____ width___ exp.time_
  3 omega  -51.00   84.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       10.4695    0.0000  150.0000 135

#__ type_ start__ end____ width___ exp.time_
  4 omega  -19.00   82.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       10.4695   57.0000 -150.0000 101

#__ type_ start__ end____ width___ exp.time_
  5 omega  -54.00   44.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       12.0000  -68.0000   59.2969 98

#__ type_ start__ end____ width___ exp.time_
  6 omega   -6.00   51.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       12.0000  -91.0000  -48.1336 57

#__ type_ start__ end____ width___ exp.time_
  7 omega   -4.00   54.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       12.0000  -98.0000  142.5912 58

#__ type_ start__ end____ width___ exp.time_
  8 omega   25.00   66.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       12.0000 -119.0000 -109.6485 41

#__ type_ start__ end____ width___ exp.time_
  9 omega  -88.00   25.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.8289  -77.0000 -180.0000 113

#__ type_ start__ end____ width___ exp.time_
 10 omega   -4.00   52.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       10.4695  -99.0000 -180.0000 56

#__ type_ start__ end____ width___ exp.time_
 11 omega  -16.00   86.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       10.4695   38.0000   60.0000 102

#__ type_ start__ end____ width___ exp.time_
 12 omega  -63.00   40.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       10.4695  -57.0000  -90.0000 103

#__ type_ start__ end____ width___ exp.time_
 13 omega   22.00   72.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       10.4695 -132.0000    8.7671 50

#__ type_ start__ end____ width___ exp.time_
 14 omega  -65.00   37.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       10.4695  -38.0000    0.0000 102

#__ type_ start__ end____ width___ exp.time_
 15 omega   -5.00   37.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       12.0000  -98.0000  142.5912 42

#__ type_ start__ end____ width___ exp.time_
 16 omega   13.00   66.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       12.0000 -119.0000 -109.6485 53
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0004668000
_diffrn_orient_matrix_UB_12      -0.0320771000
_diffrn_orient_matrix_UB_13      -0.0388436000
_diffrn_orient_matrix_UB_21      0.0226971000
_diffrn_orient_matrix_UB_22      0.0362038000
_diffrn_orient_matrix_UB_23      -0.0172429000
_diffrn_orient_matrix_UB_31      0.0492161000
_diffrn_orient_matrix_UB_32      -0.0076539000
_diffrn_orient_matrix_UB_33      0.0238123000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11298
_reflns_number_total             14473
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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    'XT (Sheldrick, 2008)'
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         14473
_refine_ls_number_restraints     681
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0404
_refine_ls_restrained_S_all      1.015
_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)+(0.0409P)²+2.3068P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.1011
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C66A) = Uanis(C66B)
Uanis(C67A) = Uanis(C67B)
Uanis(C68A) = Uanis(C68B)
Uanis(C69B) = Uanis(C69A)
Uanis(O1A) = Uanis(O1B)
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(O1B)=Sof(C66B)=Sof(H66C)=Sof(H66D)=Sof(C67B)=Sof(H67C)=Sof(H67D)=
 Sof(C68B)=Sof(H68C)=Sof(H68D)=Sof(C69B)=Sof(H69C)=Sof(H69D)=1-FVAR(1)
 Sof(O1A)=Sof(C66A)=Sof(H66A)=Sof(H66B)=Sof(C67A)=Sof(H67A)=Sof(H67B)=
 Sof(C68A)=Sof(H68A)=Sof(H68B)=Sof(C69A)=Sof(H69A)=Sof(H69B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B), C28(H28A,H28B), C29(H29A,H29B), C66A(H66A,
 H66B), C67A(H67A,H67B), C68A(H68A,H68B), C69A(H69A,H69B), C66B(H66C,H66D),
 C67B(H67C,H67D), C68B(H68C,H68D), C69B(H69C,H69D)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27), C31(H31), C32(H32), C33(H33), C34(H34),
 C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44),
  C45(H45), C46(H46), C47(H47), C49(H49), C50(H50), C51(H51), C52(H52),
 C53(H53), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59), C61(H61), C62(H62),
  C63(H63), C64(H64), C65(H65)
;
_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 0.23580(2) 0.29880(2) 0.61439(2) 0.01915(7) Uani 1 1 d . . . . .
Cl1 Cl -0.06046(5) 0.27797(5) 0.03342(4) 0.04748(16) Uani 1 1 d . . . . .
S1 S 0.08776(4) 0.25422(4) 0.50270(3) 0.02872(12) Uani 1 1 d . . . . .
S2 S 0.27379(3) 0.33201(3) 0.48817(3) 0.02137(10) Uani 1 1 d . . . . .
P1 P 0.18841(4) 0.41384(3) 0.69340(3) 0.02018(10) Uani 1 1 d . . . . .
P2 P 0.38953(3) 0.34278(3) 0.70879(3) 0.01871(10) Uani 1 1 d . . . . .
P3 P 0.23411(4) 0.16808(3) 0.66796(3) 0.02159(11) Uani 1 1 d . . . . .
C1 C 0.14937(14) 0.29168(13) 0.43030(13) 0.0225(4) Uani 1 1 d . . . . .
C2 C 0.09965(14) 0.29019(13) 0.33341(13) 0.0232(4) Uani 1 1 d . . . . .
C3 C 0.15573(15) 0.30390(14) 0.27293(13) 0.0257(4) Uani 1 1 d . . . . .
H3 H 0.2267 0.3164 0.2948 0.031 Uiso 1 1 calc R . . . .
C4 C 0.10710(16) 0.29917(15) 0.18045(14) 0.0289(4) Uani 1 1 d . . . . .
H4 H 0.1448 0.3067 0.1399 0.035 Uiso 1 1 calc R . . . .
C5 C 0.00151(16) 0.28307(15) 0.14943(13) 0.0292(4) Uani 1 1 d . . . . .
C6 C -0.05648(15) 0.27189(15) 0.20797(14) 0.0307(5) Uani 1 1 d . . . . .
H6 H -0.1274 0.2626 0.1860 0.037 Uiso 1 1 calc R . . . .
C7 C -0.00746(15) 0.27470(15) 0.29988(14) 0.0291(4) Uani 1 1 d . . . . .
H7 H -0.0458 0.2663 0.3398 0.035 Uiso 1 1 calc R . . . .
C8 C 0.19044(14) 0.52044(14) 0.64686(13) 0.0227(4) Uani 1 1 d . . . . .
C9 C 0.24176(15) 0.60607(15) 0.69824(15) 0.0291(4) Uani 1 1 d . . . . .
H9 H 0.2779 0.6115 0.7599 0.035 Uiso 1 1 calc R . . . .
C10 C 0.23904(17) 0.68375(16) 0.65744(17) 0.0362(5) Uani 1 1 d . . . . .
H10 H 0.2736 0.7411 0.6919 0.043 Uiso 1 1 calc R . . . .
C11 C 0.18507(17) 0.67620(17) 0.56563(17) 0.0364(5) Uani 1 1 d . . . . .
H11 H 0.1833 0.7284 0.5387 0.044 Uiso 1 1 calc R . . . .
C12 C 0.13405(16) 0.59129(16) 0.51424(15) 0.0337(5) Uani 1 1 d . . . . .
H12 H 0.0977 0.5863 0.4527 0.040 Uiso 1 1 calc R . . . .
C13 C 0.13695(15) 0.51355(15) 0.55415(14) 0.0278(4) Uani 1 1 d . . . . .
H13 H 0.1031 0.4563 0.5191 0.033 Uiso 1 1 calc R . . . .
C14 C 0.06751(14) 0.40059(14) 0.71967(13) 0.0225(4) Uani 1 1 d . . . . .
C15 C 0.00881(17) 0.31443(16) 0.70259(17) 0.0374(5) Uani 1 1 d . . . . .
H15 H 0.0290 0.2637 0.6744 0.045 Uiso 1 1 calc R . . . .
C16 C -0.08044(19) 0.30286(18) 0.7271(2) 0.0494(7) Uani 1 1 d . . . . .
H16 H -0.1196 0.2444 0.7155 0.059 Uiso 1 1 calc R . . . .
C17 C -0.11105(17) 0.37701(17) 0.76838(18) 0.0394(5) Uani 1 1 d . . . . .
H17 H -0.1704 0.3689 0.7855 0.047 Uiso 1 1 calc R . . . .
C18 C -0.05398(18) 0.46325(17) 0.78445(18) 0.0411(6) Uani 1 1 d . . . . .
H18 H -0.0752 0.5138 0.8118 0.049 Uiso 1 1 calc R . . . .
C19 C 0.03524(17) 0.47572(15) 0.76018(16) 0.0345(5) Uani 1 1 d . . . . .
H19 H 0.0735 0.5345 0.7711 0.041 Uiso 1 1 calc R . . . .
C20 C 0.28457(14) 0.44158(14) 0.80677(12) 0.0221(4) Uani 1 1 d . . . . .
H20A H 0.2806 0.5015 0.8386 0.027 Uiso 1 1 calc R . . . .
H20B H 0.2719 0.3958 0.8432 0.027 Uiso 1 1 calc R . . . .
C21 C 0.39074(14) 0.44267(13) 0.79511(13) 0.0226(4) Uani 1 1 d . . . . .
H21A H 0.4396 0.4406 0.8534 0.027 Uiso 1 1 calc R . . . .
H21B H 0.4117 0.4994 0.7758 0.027 Uiso 1 1 calc R . . . .
C22 C 0.49168(13) 0.37899(13) 0.66216(12) 0.0210(4) Uani 1 1 d . . . . .
C23 C 0.50056(15) 0.46599(14) 0.63824(13) 0.0257(4) Uani 1 1 d . . . . .
H23 H 0.4536 0.5039 0.6453 0.031 Uiso 1 1 calc R . . . .
C24 C 0.57861(16) 0.49637(16) 0.60415(15) 0.0320(5) Uani 1 1 d . . . . .
H24 H 0.5853 0.5553 0.5902 0.038 Uiso 1 1 calc R . . . .
C25 C 0.64652(16) 0.43965(17) 0.59087(15) 0.0355(5) Uani 1 1 d . . . . .
H25 H 0.6992 0.4604 0.5682 0.043 Uiso 1 1 calc R . . . .
C26 C 0.63642(16) 0.35187(17) 0.61117(15) 0.0342(5) Uani 1 1 d . . . . .
H26 H 0.6817 0.3133 0.6010 0.041 Uiso 1 1 calc R . . . .
C27 C 0.55940(15) 0.32081(15) 0.64658(14) 0.0283(4) Uani 1 1 d . . . . .
H27 H 0.5528 0.2616 0.6599 0.034 Uiso 1 1 calc R . . . .
C28 C 0.42592(14) 0.25001(13) 0.77137(13) 0.0232(4) Uani 1 1 d . . . . .
H28A H 0.4587 0.2097 0.7380 0.028 Uiso 1 1 calc R . . . .
H28B H 0.4740 0.2760 0.8314 0.028 Uiso 1 1 calc R . . . .
C29 C 0.33027(15) 0.19503(14) 0.78185(13) 0.0246(4) Uani 1 1 d . . . . .
H29A H 0.3053 0.2311 0.8257 0.030 Uiso 1 1 calc R . . . .
H29B H 0.3454 0.1386 0.8034 0.030 Uiso 1 1 calc R . . . .
C30 C 0.11681(15) 0.11236(14) 0.68293(14) 0.0264(4) Uani 1 1 d . . . . .
C31 C 0.03310(17) 0.07762(16) 0.60442(15) 0.0351(5) Uani 1 1 d . . . . .
H31 H 0.0406 0.0788 0.5465 0.042 Uiso 1 1 calc R . . . .
C32 C -0.06074(18) 0.04155(18) 0.61232(17) 0.0437(6) Uani 1 1 d . . . . .
H32 H -0.1159 0.0186 0.5599 0.052 Uiso 1 1 calc R . . . .
C33 C -0.07208(19) 0.0397(2) 0.69811(18) 0.0504(7) Uani 1 1 d . . . . .
H33 H -0.1348 0.0150 0.7036 0.061 Uiso 1 1 calc R . . . .
C34 C 0.00914(19) 0.0745(2) 0.77537(18) 0.0520(7) Uani 1 1 d . . . . .
H34 H 0.0006 0.0742 0.8330 0.062 Uiso 1 1 calc R . . . .
C35 C 0.10394(17) 0.11015(18) 0.76869(15) 0.0382(5) Uani 1 1 d . . . . .
H35 H 0.1587 0.1325 0.8216 0.046 Uiso 1 1 calc R . . . .
C36 C 0.27840(14) 0.07460(13) 0.60713(13) 0.0237(4) Uani 1 1 d . . . . .
C37 C 0.32022(15) 0.09012(15) 0.53761(14) 0.0272(4) Uani 1 1 d . . . . .
H37 H 0.3219 0.1471 0.5192 0.033 Uiso 1 1 calc R . . . .
C38 C 0.35953(17) 0.02111(16) 0.49537(16) 0.0355(5) Uani 1 1 d . . . . .
H38 H 0.3872 0.0319 0.4486 0.043 Uiso 1 1 calc R . . . .
C39 C 0.35770(19) -0.06312(16) 0.52245(17) 0.0386(5) Uani 1 1 d . . . . .
H39 H 0.3843 -0.1093 0.4942 0.046 Uiso 1 1 calc R . . . .
C40 C 0.3166(2) -0.07907(16) 0.59124(18) 0.0452(6) Uani 1 1 d . . . . .
H40 H 0.3162 -0.1360 0.6099 0.054 Uiso 1 1 calc R . . . .
C41 C 0.27577(19) -0.01134(16) 0.63319(16) 0.0379(5) Uani 1 1 d . . . . .
H41 H 0.2466 -0.0233 0.6788 0.046 Uiso 1 1 calc R . . . .
C42 C 0.40330(15) 0.23127(14) 1.19468(13) 0.0241(4) Uani 1 1 d . . . . .
C43 C 0.49144(16) 0.28197(15) 1.26105(14) 0.0298(4) Uani 1 1 d . . . . .
H43 H 0.5377 0.3190 1.2418 0.036 Uiso 1 1 calc R . . . .
C44 C 0.51328(17) 0.27975(16) 1.35411(14) 0.0334(5) Uani 1 1 d . . . . .
H44 H 0.5730 0.3148 1.3954 0.040 Uiso 1 1 calc R . . . .
C45 C 0.44678(17) 0.22582(16) 1.38558(14) 0.0319(5) Uani 1 1 d . . . . .
H45 H 0.4608 0.2242 1.4478 0.038 Uiso 1 1 calc R . . . .
C46 C 0.35886(17) 0.17431(16) 1.32265(15) 0.0322(5) Uani 1 1 d . . . . .
H46 H 0.3129 0.1377 1.3427 0.039 Uiso 1 1 calc R . . . .
C47 C 0.33857(16) 0.17668(15) 1.22979(14) 0.0291(4) Uani 1 1 d . . . . .
H47 H 0.2793 0.1404 1.1890 0.035 Uiso 1 1 calc R . . . .
C48 C 0.30469(14) 0.32414(14) 1.07137(13) 0.0237(4) Uani 1 1 d . . . . .
C49 C 0.22234(16) 0.32147(15) 0.99357(14) 0.0284(4) Uani 1 1 d . . . . .
H49 H 0.2038 0.2695 0.9472 0.034 Uiso 1 1 calc R . . . .
C50 C 0.16688(17) 0.39327(17) 0.98249(15) 0.0335(5) Uani 1 1 d . . . . .
H50 H 0.1118 0.3882 0.9300 0.040 Uiso 1 1 calc R . . . .
C51 C 0.19351(17) 0.47212(16) 1.04938(16) 0.0343(5) Uani 1 1 d . . . . .
H51 H 0.1568 0.5203 1.0424 0.041 Uiso 1 1 calc R . . . .
C52 C 0.27534(17) 0.47816(16) 1.12669(16) 0.0335(5) Uani 1 1 d . . . . .
H52 H 0.2946 0.5311 1.1719 0.040 Uiso 1 1 calc R . . . .
C53 C 0.32907(15) 0.40544(14) 1.13725(14) 0.0273(4) Uani 1 1 d . . . . .
H53 H 0.3835 0.4109 1.1903 0.033 Uiso 1 1 calc R . . . .
C54 C 0.48050(15) 0.27491(14) 1.06123(13) 0.0242(4) Uani 1 1 d . . . . .
C55 C 0.49821(15) 0.35216(14) 1.02200(13) 0.0242(4) Uani 1 1 d . . . . .
H55 H 0.4471 0.3877 1.0085 0.029 Uiso 1 1 calc R . . . .
C56 C 0.58889(15) 0.37872(15) 1.00203(14) 0.0284(4) Uani 1 1 d . . . . .
H56 H 0.5975 0.4312 0.9766 0.034 Uiso 1 1 calc R . . . .
C57 C 0.66585(16) 0.32662(16) 1.02020(15) 0.0327(5) Uani 1 1 d . . . . .
H57 H 0.7263 0.3433 1.0066 0.039 Uiso 1 1 calc R . . . .
C58 C 0.65150(16) 0.24925(16) 1.05895(15) 0.0336(5) Uani 1 1 d . . . . .
H58 H 0.7024 0.2133 1.0710 0.040 Uiso 1 1 calc R . . . .
C59 C 0.56184(16) 0.22517(15) 1.07983(14) 0.0307(5) Uani 1 1 d . . . . .
H59 H 0.5550 0.1739 1.1073 0.037 Uiso 1 1 calc R . . . .
C60 C 0.31163(16) 0.14256(14) 1.02007(13) 0.0273(4) Uani 1 1 d . . . . .
C61 C 0.35384(18) 0.08329(15) 0.96827(14) 0.0324(5) Uani 1 1 d . . . . .
H61 H 0.4199 0.1020 0.9667 0.039 Uiso 1 1 calc R . . . .
C62 C 0.3002(2) -0.00343(16) 0.91846(16) 0.0429(6) Uani 1 1 d . . . . .
H62 H 0.3305 -0.0407 0.8841 0.051 Uiso 1 1 calc R . . . .
C63 C 0.2030(2) -0.03368(18) 0.92021(18) 0.0505(7) Uani 1 1 d . . . . .
H63 H 0.1677 -0.0915 0.8877 0.061 Uiso 1 1 calc R . . . .
C64 C 0.1583(2) 0.02227(18) 0.97053(17) 0.0454(6) Uani 1 1 d . . . . .
H64 H 0.0929 0.0019 0.9730 0.054 Uiso 1 1 calc R . . . .
C65 C 0.21076(17) 0.10894(16) 1.01745(15) 0.0344(5) Uani 1 1 d . . . . .
H65 H 0.1779 0.1467 1.0487 0.041 Uiso 1 1 calc R . . . .
B1 B 0.37473(17) 0.24235(16) 1.08533(15) 0.0238(4) Uani 1 1 d . . . . .
O1A O 0.5912(2) 0.1135(2) 0.70827(17) 0.0478(7) Uani 0.807(4) 1 d . . P A 1
C66A C 0.6927(4) 0.1519(4) 0.7645(5) 0.0847(17) Uani 0.807(4) 1 d . . P A 1
H66A H 0.6971 0.2166 0.7890 0.102 Uiso 0.807(4) 1 calc R . P A 1
H66B H 0.7401 0.1469 0.7289 0.102 Uiso 0.807(4) 1 calc R . P A 1
C67A C 0.7185(4) 0.0984(4) 0.8419(4) 0.0764(15) Uani 0.807(4) 1 d . . P A 1
H67A H 0.7544 0.0490 0.8274 0.092 Uiso 0.807(4) 1 calc R . P A 1
H67B H 0.7599 0.1384 0.8989 0.092 Uiso 0.807(4) 1 calc R . P A 1
C68A C 0.6158(4) 0.0610(3) 0.8475(3) 0.0536(10) Uani 0.807(4) 1 d . . P A 1
H68A H 0.5924 0.1054 0.8859 0.064 Uiso 0.807(4) 1 calc R . P A 1
H68B H 0.6166 0.0041 0.8716 0.064 Uiso 0.807(4) 1 calc R . P A 1
C69A C 0.5499(3) 0.0442(2) 0.7492(3) 0.0412(8) Uani 0.807(4) 1 d . . P A 1
H69A H 0.5514 -0.0167 0.7179 0.049 Uiso 0.807(4) 1 calc R . P A 1
H69B H 0.4797 0.0488 0.7459 0.049 Uiso 0.807(4) 1 calc R . P A 1
O1B O 0.6532(13) 0.1435(9) 0.7283(9) 0.0478(7) Uani 0.193(4) 1 d . . P A 2
C66B C 0.7157(15) 0.1661(18) 0.8206(18) 0.0847(17) Uani 0.193(4) 1 d . . P A 2
H66C H 0.7031 0.2230 0.8513 0.102 Uiso 0.193(4) 1 calc R . P A 2
H66D H 0.7874 0.1731 0.8241 0.102 Uiso 0.193(4) 1 calc R . P A 2
C67B C 0.686(2) 0.088(2) 0.862(2) 0.0764(15) Uani 0.193(4) 1 d . . P A 2
H67C H 0.7278 0.0406 0.8553 0.092 Uiso 0.193(4) 1 calc R . P A 2
H67D H 0.6961 0.1079 0.9269 0.092 Uiso 0.193(4) 1 calc R . P A 2
C68B C 0.5816(18) 0.0523(16) 0.8147(14) 0.0536(10) Uani 0.193(4) 1 d . . P A 2
H68C H 0.5368 0.0875 0.8381 0.064 Uiso 0.193(4) 1 calc R . P A 2
H68D H 0.5636 -0.0124 0.8168 0.064 Uiso 0.193(4) 1 calc R . P A 2
C69B C 0.5809(13) 0.0669(13) 0.7199(13) 0.0412(8) Uani 0.193(4) 1 d . . P A 2
H69C H 0.5968 0.0130 0.6869 0.049 Uiso 0.193(4) 1 calc R . P A 2
H69D H 0.5138 0.0765 0.6857 0.049 Uiso 0.193(4) 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 2.2296(5) . ?
Ni1 S2 2.2559(5) . ?
Ni1 P1 2.2315(5) . ?
Ni1 P2 2.1739(5) . ?
Ni1 P3 2.2144(6) . ?
Cl1 C5 1.741(2) . ?
S1 C1 1.695(2) . ?
S2 C1 1.6889(19) . ?
P1 C8 1.828(2) . ?
P1 C14 1.8225(19) . ?
P1 C20 1.8328(18) . ?
P2 C21 1.8444(19) . ?
P2 C22 1.8143(19) . ?
P2 C28 1.8332(19) . ?
P3 C29 1.8386(19) . ?
P3 C30 1.817(2) . ?
P3 C36 1.831(2) . ?
C1 C2 1.456(3) . ?
C2 C3 1.390(3) . ?
C2 C7 1.404(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(3) . ?
C5 C6 1.379(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.382(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.388(3) . ?
C8 C13 1.397(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.389(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.386(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.379(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.375(3) . ?
C14 C19 1.386(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.387(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.367(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.369(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.386(3) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.528(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.393(3) . ?
C22 C27 1.398(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.382(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.376(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.382(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.386(3) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.527(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.402(3) . ?
C30 C35 1.388(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.386(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.379(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.372(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.389(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.386(3) . ?
C36 C41 1.390(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.386(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.373(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.371(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.384(3) . ?
C41 H41 0.9300 . ?
C42 C43 1.399(3) . ?
C42 C47 1.402(3) . ?
C42 B1 1.659(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.388(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.378(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.381(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.387(3) . ?
C47 H47 0.9300 . ?
C48 C49 1.397(3) . ?
C48 C53 1.402(3) . ?
C48 B1 1.647(3) . ?
C49 H49 0.9300 . ?
C49 C50 1.392(3) . ?
C50 H50 0.9300 . ?
C50 C51 1.383(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.379(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.389(3) . ?
C53 H53 0.9300 . ?
C54 C55 1.397(3) . ?
C54 C59 1.408(3) . ?
C54 B1 1.641(3) . ?
C55 H55 0.9300 . ?
C55 C56 1.397(3) . ?
C56 H56 0.9300 . ?
C56 C57 1.383(3) . ?
C57 H57 0.9300 . ?
C57 C58 1.386(3) . ?
C58 H58 0.9300 . ?
C58 C59 1.384(3) . ?
C59 H59 0.9300 . ?
C60 C61 1.396(3) . ?
C60 C65 1.410(3) . ?
C60 B1 1.655(3) . ?
C61 H61 0.9300 . ?
C61 C62 1.402(3) . ?
C62 H62 0.9300 . ?
C62 C63 1.372(4) . ?
C63 H63 0.9300 . ?
C63 C64 1.376(4) . ?
C64 H64 0.9300 . ?
C64 C65 1.385(3) . ?
C65 H65 0.9300 . ?
O1A C66A 1.425(5) . ?
O1A C69A 1.421(4) . ?
C66A H66A 0.9700 . ?
C66A H66B 0.9700 . ?
C66A C67A 1.511(8) . ?
C67A H67A 0.9700 . ?
C67A H67B 0.9700 . ?
C67A C68A 1.490(6) . ?
C68A H68A 0.9700 . ?
C68A H68B 0.9700 . ?
C68A C69A 1.504(5) . ?
C69A H69A 0.9700 . ?
C69A H69B 0.9700 . ?
O1B C66B 1.41(2) . ?
O1B C69B 1.38(2) . ?
C66B H66C 0.9700 . ?
C66B H66D 0.9700 . ?
C66B C67B 1.47(3) . ?
C67B H67C 0.9700 . ?
C67B H67D 0.9700 . ?
C67B C68B 1.42(3) . ?
C68B H68C 0.9700 . ?
C68B H68D 0.9700 . ?
C68B C69B 1.51(3) . ?
C69B H69C 0.9700 . ?
C69B H69D 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
S1 Ni1 S2 76.211(18) . . ?
S1 Ni1 P1 96.86(2) . . ?
P1 Ni1 S2 114.67(2) . . ?
P2 Ni1 S1 172.38(2) . . ?
P2 Ni1 S2 96.423(19) . . ?
P2 Ni1 P1 87.936(19) . . ?
P2 Ni1 P3 87.08(2) . . ?
P3 Ni1 S1 96.08(2) . . ?
P3 Ni1 S2 129.42(2) . . ?
P3 Ni1 P1 115.87(2) . . ?
C1 S1 Ni1 87.35(7) . . ?
C1 S2 Ni1 86.63(7) . . ?
C8 P1 Ni1 114.57(6) . . ?
C8 P1 C20 106.04(9) . . ?
C14 P1 Ni1 122.39(7) . . ?
C14 P1 C8 103.29(9) . . ?
C14 P1 C20 103.63(9) . . ?
C20 P1 Ni1 105.44(6) . . ?
C21 P2 Ni1 109.26(6) . . ?
C22 P2 Ni1 118.14(6) . . ?
C22 P2 C21 105.15(9) . . ?
C22 P2 C28 107.60(9) . . ?
C28 P2 Ni1 109.31(6) . . ?
C28 P2 C21 106.79(9) . . ?
C29 P3 Ni1 105.76(7) . . ?
C30 P3 Ni1 119.37(7) . . ?
C30 P3 C29 106.76(9) . . ?
C30 P3 C36 104.12(9) . . ?
C36 P3 Ni1 116.49(7) . . ?
C36 P3 C29 102.78(9) . . ?
S2 C1 S1 109.78(11) . . ?
C2 C1 S1 123.89(14) . . ?
C2 C1 S2 126.32(15) . . ?
C3 C2 C1 121.60(17) . . ?
C3 C2 C7 118.93(18) . . ?
C7 C2 C1 119.47(18) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.76(18) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.89(19) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 Cl1 119.29(16) . . ?
C6 C5 Cl1 118.85(16) . . ?
C6 C5 C4 121.86(19) . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 118.94(19) . . ?
C7 C6 H6 120.5 . . ?
C2 C7 H7 119.7 . . ?
C6 C7 C2 120.57(19) . . ?
C6 C7 H7 119.7 . . ?
C9 C8 P1 123.69(15) . . ?
C9 C8 C13 119.26(19) . . ?
C13 C8 P1 117.05(15) . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 119.9(2) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(2) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.1(2) . . ?
C13 C12 H12 120.0 . . ?
C8 C13 H13 119.8 . . ?
C12 C13 C8 120.4(2) . . ?
C12 C13 H13 119.8 . . ?
C15 C14 P1 119.91(15) . . ?
C15 C14 C19 119.05(19) . . ?
C19 C14 P1 121.00(16) . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(2) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(2) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(2) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.4(2) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 H19 120.0 . . ?
C18 C19 C14 120.0(2) . . ?
C18 C19 H19 120.0 . . ?
P1 C20 H20A 109.8 . . ?
P1 C20 H20B 109.8 . . ?
H20A C20 H20B 108.3 . . ?
C21 C20 P1 109.26(13) . . ?
C21 C20 H20A 109.8 . . ?
C21 C20 H20B 109.8 . . ?
P2 C21 H21A 109.6 . . ?
P2 C21 H21B 109.6 . . ?
C20 C21 P2 110.27(13) . . ?
C20 C21 H21A 109.6 . . ?
C20 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C23 C22 P2 119.00(15) . . ?
C23 C22 C27 119.12(18) . . ?
C27 C22 P2 121.83(15) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.47(19) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.1(2) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0(2) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.6(2) . . ?
C27 C26 H26 119.7 . . ?
C22 C27 H27 120.2 . . ?
C26 C27 C22 119.6(2) . . ?
C26 C27 H27 120.2 . . ?
P2 C28 H28A 109.9 . . ?
P2 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
C29 C28 P2 109.06(13) . . ?
C29 C28 H28A 109.9 . . ?
C29 C28 H28B 109.9 . . ?
P3 C29 H29A 110.3 . . ?
P3 C29 H29B 110.3 . . ?
C28 C29 P3 106.97(13) . . ?
C28 C29 H29A 110.3 . . ?
C28 C29 H29B 110.3 . . ?
H29A C29 H29B 108.6 . . ?
C31 C30 P3 118.20(16) . . ?
C35 C30 P3 122.74(16) . . ?
C35 C30 C31 118.80(19) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(2) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.8(2) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(2) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.5 . . ?
C33 C34 C35 120.9(2) . . ?
C35 C34 H34 119.5 . . ?
C30 C35 C34 119.9(2) . . ?
C30 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C37 C36 P3 120.32(15) . . ?
C37 C36 C41 118.98(19) . . ?
C41 C36 P3 120.61(16) . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.4(2) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.1(2) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.9(2) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.6(2) . . ?
C41 C40 H40 119.7 . . ?
C36 C41 H41 120.0 . . ?
C40 C41 C36 119.9(2) . . ?
C40 C41 H41 120.0 . . ?
C43 C42 C47 114.34(18) . . ?
C43 C42 B1 122.03(18) . . ?
C47 C42 B1 123.45(18) . . ?
C42 C43 H43 118.3 . . ?
C44 C43 C42 123.3(2) . . ?
C44 C43 H43 118.3 . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.3(2) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 120.7 . . ?
C44 C45 C46 118.55(19) . . ?
C46 C45 H45 120.7 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.5(2) . . ?
C47 C46 H46 119.8 . . ?
C42 C47 H47 118.5 . . ?
C46 C47 C42 123.0(2) . . ?
C46 C47 H47 118.5 . . ?
C49 C48 C53 115.13(18) . . ?
C49 C48 B1 124.20(18) . . ?
C53 C48 B1 120.58(17) . . ?
C48 C49 H49 118.6 . . ?
C50 C49 C48 122.8(2) . . ?
C50 C49 H49 118.6 . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.1(2) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 H51 120.5 . . ?
C52 C51 C50 119.0(2) . . ?
C52 C51 H51 120.5 . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.2(2) . . ?
C53 C52 H52 119.9 . . ?
C48 C53 H53 118.6 . . ?
C52 C53 C48 122.8(2) . . ?
C52 C53 H53 118.6 . . ?
C55 C54 C59 114.74(19) . . ?
C55 C54 B1 124.18(17) . . ?
C59 C54 B1 121.09(18) . . ?
C54 C55 H55 118.4 . . ?
C54 C55 C56 123.28(19) . . ?
C56 C55 H55 118.4 . . ?
C55 C56 H56 120.1 . . ?
C57 C56 C55 119.7(2) . . ?
C57 C56 H56 120.1 . . ?
C56 C57 H57 120.5 . . ?
C56 C57 C58 118.9(2) . . ?
C58 C57 H57 120.5 . . ?
C57 C58 H58 119.8 . . ?
C59 C58 C57 120.4(2) . . ?
C59 C58 H58 119.8 . . ?
C54 C59 H59 118.6 . . ?
C58 C59 C54 122.9(2) . . ?
C58 C59 H59 118.6 . . ?
C61 C60 C65 114.9(2) . . ?
C61 C60 B1 123.97(19) . . ?
C65 C60 B1 121.07(19) . . ?
C60 C61 H61 118.8 . . ?
C60 C61 C62 122.3(2) . . ?
C62 C61 H61 118.8 . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.3(2) . . ?
C63 C62 H62 119.8 . . ?
C62 C63 H63 120.3 . . ?
C62 C63 C64 119.4(2) . . ?
C64 C63 H63 120.3 . . ?
C63 C64 H64 120.1 . . ?
C63 C64 C65 119.8(3) . . ?
C65 C64 H64 120.1 . . ?
C60 C65 H65 118.4 . . ?
C64 C65 C60 123.1(2) . . ?
C64 C65 H65 118.4 . . ?
C48 B1 C42 107.87(16) . . ?
C48 B1 C60 111.14(16) . . ?
C54 B1 C42 109.18(16) . . ?
C54 B1 C48 108.33(16) . . ?
C54 B1 C60 111.24(16) . . ?
C60 B1 C42 109.01(16) . . ?
C69A O1A C66A 108.8(3) . . ?
O1A C66A H66A 110.2 . . ?
O1A C66A H66B 110.2 . . ?
O1A C66A C67A 107.5(4) . . ?
H66A C66A H66B 108.5 . . ?
C67A C66A H66A 110.2 . . ?
C67A C66A H66B 110.2 . . ?
C66A C67A H67A 111.3 . . ?
C66A C67A H67B 111.3 . . ?
H67A C67A H67B 109.2 . . ?
C68A C67A C66A 102.5(4) . . ?
C68A C67A H67A 111.3 . . ?
C68A C67A H67B 111.3 . . ?
C67A C68A H68A 111.2 . . ?
C67A C68A H68B 111.2 . . ?
C67A C68A C69A 102.9(4) . . ?
H68A C68A H68B 109.1 . . ?
C69A C68A H68A 111.2 . . ?
C69A C68A H68B 111.2 . . ?
O1A C69A C68A 106.1(3) . . ?
O1A C69A H69A 110.5 . . ?
O1A C69A H69B 110.5 . . ?
C68A C69A H69A 110.5 . . ?
C68A C69A H69B 110.5 . . ?
H69A C69A H69B 108.7 . . ?
C69B O1B C66B 108.1(14) . . ?
O1B C66B H66C 110.8 . . ?
O1B C66B H66D 110.8 . . ?
O1B C66B C67B 105(2) . . ?
H66C C66B H66D 108.9 . . ?
C67B C66B H66C 110.8 . . ?
C67B C66B H66D 110.8 . . ?
C66B C67B H67C 110.4 . . ?
C66B C67B H67D 110.4 . . ?
H67C C67B H67D 108.6 . . ?
C68B C67B C66B 107(2) . . ?
C68B C67B H67C 110.4 . . ?
C68B C67B H67D 110.4 . . ?
C67B C68B H68C 112.0 . . ?
C67B C68B H68D 112.0 . . ?
C67B C68B C69B 98.8(19) . . ?
H68C C68B H68D 109.7 . . ?
C69B C68B H68C 112.0 . . ?
C69B C68B H68D 112.0 . . ?
O1B C69B C68B 108.4(14) . . ?
O1B C69B H69C 110.0 . . ?
O1B C69B H69D 110.0 . . ?
C68B C69B H69C 110.0 . . ?
C68B C69B H69D 110.0 . . ?
H69C C69B H69D 108.4 . . ?

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 S1 C1 S2 1.42(9) . . . . ?
Ni1 S1 C1 C2 -177.34(17) . . . . ?
Ni1 S2 C1 S1 -1.41(9) . . . . ?
Ni1 S2 C1 C2 177.32(17) . . . . ?
Ni1 P1 C8 C9 -126.92(15) . . . . ?
Ni1 P1 C8 C13 52.96(16) . . . . ?
Ni1 P1 C14 C15 9.5(2) . . . . ?
Ni1 P1 C14 C19 -173.03(15) . . . . ?
Ni1 P1 C20 C21 43.19(14) . . . . ?
Ni1 P2 C21 C20 25.65(15) . . . . ?
Ni1 P2 C22 C23 76.62(16) . . . . ?
Ni1 P2 C22 C27 -101.08(15) . . . . ?
Ni1 P2 C28 C29 -30.48(14) . . . . ?
Ni1 P3 C29 C28 -46.58(14) . . . . ?
Ni1 P3 C30 C31 65.57(19) . . . . ?
Ni1 P3 C30 C35 -108.56(19) . . . . ?
Ni1 P3 C36 C37 6.42(18) . . . . ?
Ni1 P3 C36 C41 -177.09(15) . . . . ?
Cl1 C5 C6 C7 179.16(17) . . . . ?
S1 C1 C2 C3 -166.88(16) . . . . ?
S1 C1 C2 C7 13.2(3) . . . . ?
S2 C1 C2 C3 14.6(3) . . . . ?
S2 C1 C2 C7 -165.36(16) . . . . ?
P1 C8 C9 C10 -179.78(16) . . . . ?
P1 C8 C13 C12 179.33(15) . . . . ?
P1 C14 C15 C16 176.3(2) . . . . ?
P1 C14 C19 C18 -176.24(18) . . . . ?
P1 C20 C21 P2 -43.94(16) . . . . ?
P2 C22 C23 C24 178.79(15) . . . . ?
P2 C22 C27 C26 -179.76(16) . . . . ?
P2 C28 C29 P3 48.47(16) . . . . ?
P3 C30 C31 C32 -174.50(19) . . . . ?
P3 C30 C35 C34 173.7(2) . . . . ?
P3 C36 C37 C38 176.01(16) . . . . ?
P3 C36 C41 C40 -175.10(19) . . . . ?
C1 C2 C3 C4 177.81(19) . . . . ?
C1 C2 C7 C6 -179.23(19) . . . . ?
C2 C3 C4 C5 1.8(3) . . . . ?
C3 C2 C7 C6 0.9(3) . . . . ?
C3 C4 C5 Cl1 179.45(17) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C4 C5 C6 C7 -1.6(3) . . . . ?
C5 C6 C7 C2 1.0(3) . . . . ?
C7 C2 C3 C4 -2.3(3) . . . . ?
C8 P1 C14 C15 140.51(18) . . . . ?
C8 P1 C14 C19 -42.06(19) . . . . ?
C8 P1 C20 C21 -78.69(14) . . . . ?
C8 C9 C10 C11 0.2(3) . . . . ?
C9 C8 C13 C12 -0.8(3) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
C10 C11 C12 C13 -0.2(3) . . . . ?
C11 C12 C13 C8 0.7(3) . . . . ?
C13 C8 C9 C10 0.3(3) . . . . ?
C14 P1 C8 C9 97.59(17) . . . . ?
C14 P1 C8 C13 -82.54(16) . . . . ?
C14 P1 C20 C21 172.90(13) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C15 C14 C19 C18 1.2(3) . . . . ?
C15 C16 C17 C18 0.8(4) . . . . ?
C16 C17 C18 C19 -0.8(4) . . . . ?
C17 C18 C19 C14 -0.3(4) . . . . ?
C19 C14 C15 C16 -1.1(4) . . . . ?
C20 P1 C8 C9 -11.07(19) . . . . ?
C20 P1 C8 C13 168.80(15) . . . . ?
C20 P1 C14 C15 -109.04(19) . . . . ?
C20 P1 C14 C19 68.39(19) . . . . ?
C21 P2 C22 C23 -45.55(17) . . . . ?
C21 P2 C22 C27 136.76(16) . . . . ?
C21 P2 C28 C29 87.61(14) . . . . ?
C22 P2 C21 C20 153.40(13) . . . . ?
C22 P2 C28 C29 -159.93(13) . . . . ?
C22 C23 C24 C25 2.0(3) . . . . ?
C23 C22 C27 C26 2.5(3) . . . . ?
C23 C24 C25 C26 0.3(3) . . . . ?
C24 C25 C26 C27 -1.2(3) . . . . ?
C25 C26 C27 C22 -0.2(3) . . . . ?
C27 C22 C23 C24 -3.4(3) . . . . ?
C28 P2 C21 C20 -92.47(14) . . . . ?
C28 P2 C22 C23 -159.11(15) . . . . ?
C28 P2 C22 C27 23.19(18) . . . . ?
C29 P3 C30 C31 -174.75(17) . . . . ?
C29 P3 C30 C35 11.1(2) . . . . ?
C29 P3 C36 C37 -108.68(17) . . . . ?
C29 P3 C36 C41 67.80(19) . . . . ?
C30 P3 C29 C28 -174.70(13) . . . . ?
C30 P3 C36 C37 140.09(16) . . . . ?
C30 P3 C36 C41 -43.42(19) . . . . ?
C30 C31 C32 C33 0.0(4) . . . . ?
C31 C30 C35 C34 -0.4(4) . . . . ?
C31 C32 C33 C34 0.7(4) . . . . ?
C32 C33 C34 C35 -1.3(5) . . . . ?
C33 C34 C35 C30 1.2(4) . . . . ?
C35 C30 C31 C32 -0.1(4) . . . . ?
C36 P3 C29 C28 76.06(15) . . . . ?
C36 P3 C30 C31 -66.45(19) . . . . ?
C36 P3 C30 C35 119.4(2) . . . . ?
C36 C37 C38 C39 -0.3(3) . . . . ?
C37 C36 C41 C40 1.4(3) . . . . ?
C37 C38 C39 C40 0.2(4) . . . . ?
C38 C39 C40 C41 0.7(4) . . . . ?
C39 C40 C41 C36 -1.5(4) . . . . ?
C41 C36 C37 C38 -0.5(3) . . . . ?
C42 C43 C44 C45 0.0(3) . . . . ?
C43 C42 C47 C46 1.2(3) . . . . ?
C43 C42 B1 C48 -90.3(2) . . . . ?
C43 C42 B1 C54 27.3(3) . . . . ?
C43 C42 B1 C60 148.96(19) . . . . ?
C43 C44 C45 C46 0.2(3) . . . . ?
C44 C45 C46 C47 0.3(3) . . . . ?
C45 C46 C47 C42 -1.1(3) . . . . ?
C47 C42 C43 C44 -0.7(3) . . . . ?
C47 C42 B1 C48 84.6(2) . . . . ?
C47 C42 B1 C54 -157.84(18) . . . . ?
C47 C42 B1 C60 -36.1(3) . . . . ?
C48 C49 C50 C51 1.1(3) . . . . ?
C49 C48 C53 C52 0.3(3) . . . . ?
C49 C48 B1 C42 -142.10(19) . . . . ?
C49 C48 B1 C54 99.8(2) . . . . ?
C49 C48 B1 C60 -22.7(3) . . . . ?
C49 C50 C51 C52 -0.1(3) . . . . ?
C50 C51 C52 C53 -0.8(3) . . . . ?
C51 C52 C53 C48 0.6(3) . . . . ?
C53 C48 C49 C50 -1.2(3) . . . . ?
C53 C48 B1 C42 41.6(2) . . . . ?
C53 C48 B1 C54 -76.5(2) . . . . ?
C53 C48 B1 C60 161.02(18) . . . . ?
C54 C55 C56 C57 0.8(3) . . . . ?
C55 C54 C59 C58 -1.5(3) . . . . ?
C55 C54 B1 C42 -126.32(19) . . . . ?
C55 C54 B1 C48 -9.1(3) . . . . ?
C55 C54 B1 C60 113.3(2) . . . . ?
C55 C56 C57 C58 -0.7(3) . . . . ?
C56 C57 C58 C59 -0.6(3) . . . . ?
C57 C58 C59 C54 1.8(3) . . . . ?
C59 C54 C55 C56 0.2(3) . . . . ?
C59 C54 B1 C42 53.4(2) . . . . ?
C59 C54 B1 C48 170.65(18) . . . . ?
C59 C54 B1 C60 -66.9(2) . . . . ?
C60 C61 C62 C63 -0.9(3) . . . . ?
C61 C60 C65 C64 2.6(3) . . . . ?
C61 C60 B1 C42 -105.7(2) . . . . ?
C61 C60 B1 C48 135.49(19) . . . . ?
C61 C60 B1 C54 14.7(3) . . . . ?
C61 C62 C63 C64 0.7(4) . . . . ?
C62 C63 C64 C65 1.1(4) . . . . ?
C63 C64 C65 C60 -2.9(4) . . . . ?
C65 C60 C61 C62 -0.7(3) . . . . ?
C65 C60 B1 C42 70.5(2) . . . . ?
C65 C60 B1 C48 -48.2(2) . . . . ?
C65 C60 B1 C54 -169.03(17) . . . . ?
B1 C42 C43 C44 174.67(19) . . . . ?
B1 C42 C47 C46 -174.03(19) . . . . ?
B1 C48 C49 C50 -177.67(19) . . . . ?
B1 C48 C53 C52 176.96(19) . . . . ?
B1 C54 C55 C56 179.99(18) . . . . ?
B1 C54 C59 C58 178.71(19) . . . . ?
B1 C60 C61 C62 175.76(19) . . . . ?
B1 C60 C65 C64 -174.0(2) . . . . ?
O1A C66A C67A C68A -24.1(6) . . . . ?
C66A O1A C69A C68A 17.7(4) . . . . ?
C66A C67A C68A C69A 33.6(6) . . . . ?
C67A C68A C69A O1A -32.5(4) . . . . ?
C69A O1A C66A C67A 4.1(6) . . . . ?
O1B C66B C67B C68B -31(3) . . . . ?
C66B O1B C69B C68B 13(2) . . . . ?
C66B C67B C68B C69B 36(3) . . . . ?
C67B C68B C69B O1B -31(2) . . . . ?
C69B O1B C66B C67B 10(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF and hexane'
