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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_audit_block_doi                 10.5517/ccdc.csd.cc1nb1mn
_database_code_depnum_ccdc_archive 'CCDC 1529001'
_audit_update_record             
;
2017-01-23 deposited with the CCDC.
2018-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H50 Ni P2 S'
_chemical_formula_weight         563.41

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.9110(16)
_cell_length_b                   16.711(3)
_cell_length_c                   18.048(2)
_cell_angle_alpha                90.000(11)
_cell_angle_beta                 92.402(10)
_cell_angle_gamma                90.000(8)
_cell_volume                     2986.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3005
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      27.40

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.844
_shelx_estimated_absorpt_T_min   0.936
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
__diffrn_measurement_method      \w
_diffrn_detector_area_resol_mean 13.653
_diffrn_reflns_number            25694
_diffrn_reflns_av_unetI/netI     0.1653
_diffrn_reflns_av_R_equivalents  0.2229
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.190
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5244
_reflns_number_gt                2728
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0476P)²+8.5137P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5244
_refine_ls_number_parameters     335
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1856
_refine_ls_R_factor_gt           0.0950
_refine_ls_wR_factor_ref         0.2047
_refine_ls_wR_factor_gt          0.1638
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_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
Ni1 Ni 0.59021(11) 0.39136(6) 0.22341(6) 0.0344(3) Uani 1 1 d . . . . .
S5 S 0.624(2) 0.2485(12) 0.0788(12) 0.048(4) Uani 0.418(13) 1 d . U P A 1
C2 C 0.801(4) 0.255(3) 0.092(3) 0.077(10) Uani 0.418(13) 1 d . U P A 1
H2 H 0.859999 0.222099 0.064655 0.092 Uiso 0.418(13) 1 calc R U P A 1
C32 C 0.849(6) 0.311(3) 0.144(4) 0.092(17) Uani 0.418(13) 1 d . U P A 1
H32 H 0.940338 0.326490 0.154952 0.111 Uiso 0.418(13) 1 calc R U P A 1
S28 S 0.8550(9) 0.2864(5) 0.1339(5) 0.051(2) Uani 0.582(13) 1 d . U P A 2
C46 C 0.744(3) 0.2422(14) 0.0738(11) 0.042(5) Uani 0.582(13) 1 d . U P A 2
H46 H 0.769434 0.202870 0.039000 0.050 Uiso 0.582(13) 1 calc R U P A 2
C30 C 0.608(6) 0.269(2) 0.080(3) 0.039(10) Uani 0.582(13) 1 d . U P A 2
H30 H 0.532646 0.257326 0.047340 0.047 Uiso 0.582(13) 1 calc R U P A 2
P3 P 0.3828(2) 0.42425(14) 0.23050(12) 0.0367(6) Uani 1 1 d . . . . .
P25 P 0.6492(2) 0.47056(13) 0.31311(11) 0.0346(6) Uani 1 1 d . . . . .
C6 C 0.7290(9) 0.3395(5) 0.1777(4) 0.037(2) Uani 1 1 d . . . . .
C7 C 0.7377(8) 0.4282(5) 0.3954(4) 0.0333(19) Uani 1 1 d . . . . .
H7 H 0.828739 0.411586 0.379140 0.040 Uiso 1 1 calc R U . . .
C8 C 0.9811(8) 0.6045(5) 0.2489(4) 0.041(2) Uani 1 1 d . . . . .
H8A H 0.984210 0.647881 0.286248 0.049 Uiso 1 1 calc R U . . .
H8B H 1.074800 0.586723 0.241375 0.049 Uiso 1 1 calc R U . . .
C9 C 0.2889(8) 0.4583(5) 0.1461(4) 0.035(2) Uani 1 1 d . . . . .
H9 H 0.205782 0.486454 0.161722 0.042 Uiso 1 1 calc R U . . .
C10 C 0.7741(9) 0.6626(5) 0.1853(5) 0.051(3) Uani 1 1 d . . . . .
H10A H 0.734566 0.679713 0.136575 0.061 Uiso 1 1 calc R U . . .
H10B H 0.772316 0.708917 0.219455 0.061 Uiso 1 1 calc R U . . .
C11 C 0.7503(8) 0.5580(5) 0.2873(4) 0.036(2) Uani 1 1 d . . . . .
H11 H 0.746626 0.598819 0.327680 0.043 Uiso 1 1 calc R U . . .
C12 C 0.6902(8) 0.5946(5) 0.2158(4) 0.042(2) Uani 1 1 d . . . . .
H12A H 0.680764 0.552099 0.177685 0.051 Uiso 1 1 calc R U . . .
H12B H 0.598708 0.614988 0.225055 0.051 Uiso 1 1 calc R U . . .
C13 C 0.6091(8) 0.3192(5) 0.1467(4) 0.0325(19) Uani 1 1 d . . . . .
C14 C 0.8995(8) 0.5350(5) 0.2772(5) 0.042(2) Uani 1 1 d . . . . .
H14A H 0.940072 0.516786 0.325381 0.050 Uiso 1 1 calc R U . . .
H14B H 0.903441 0.489902 0.241808 0.050 Uiso 1 1 calc R U . . .
C15 C 0.7781(9) 0.3700(5) 0.5498(4) 0.048(2) Uani 1 1 d . . . . .
H15A H 0.837436 0.343855 0.588089 0.058 Uiso 1 1 calc R U . . .
H15B H 0.691861 0.383494 0.572659 0.058 Uiso 1 1 calc R U . . .
C16 C 0.7508(9) 0.3124(5) 0.4862(5) 0.052(3) Uani 1 1 d . . . . .
H16A H 0.700129 0.265675 0.504177 0.062 Uiso 1 1 calc R U . . .
H16B H 0.837670 0.292877 0.468044 0.062 Uiso 1 1 calc R U . . .
C17 C 0.4932(8) 0.5152(5) 0.3501(4) 0.044(2) Uani 1 1 d . . . . .
H17A H 0.467015 0.485063 0.394496 0.052 Uiso 1 1 calc R U . . .
H17B H 0.511152 0.571342 0.365152 0.052 Uiso 1 1 calc R U . . .
C18 C 0.9196(9) 0.6360(5) 0.1766(5) 0.045(2) Uani 1 1 d . . . . .
H18A H 0.922069 0.593568 0.138390 0.054 Uiso 1 1 calc R U . . .
H18B H 0.973614 0.681787 0.159717 0.054 Uiso 1 1 calc R U . . .
C19 C 0.7634(9) 0.4869(5) 0.4607(4) 0.045(2) Uani 1 1 d . . . . .
H19A H 0.813485 0.534141 0.443429 0.054 Uiso 1 1 calc R U . . .
H19B H 0.675980 0.505585 0.478903 0.054 Uiso 1 1 calc R U . . .
C20 C 0.3721(9) 0.5182(5) 0.1023(4) 0.045(2) Uani 1 1 d . . . . .
H20A H 0.398708 0.563751 0.134889 0.054 Uiso 1 1 calc R U . . .
H20B H 0.455593 0.491877 0.086480 0.054 Uiso 1 1 calc R U . . .
C21 C 0.2458(10) 0.4816(6) -0.0156(5) 0.054(3) Uani 1 1 d . . . . .
H21A H 0.325553 0.454847 -0.035741 0.064 Uiso 1 1 calc R U . . .
H21B H 0.190125 0.503012 -0.057913 0.064 Uiso 1 1 calc R U . . .
C22 C 0.1641(9) 0.4209(5) 0.0257(5) 0.051(3) Uani 1 1 d . . . . .
H22A H 0.140019 0.375535 -0.007572 0.061 Uiso 1 1 calc R U . . .
H22B H 0.079307 0.445957 0.041248 0.061 Uiso 1 1 calc R U . . .
C23 C 0.6696(8) 0.3520(5) 0.4224(5) 0.044(2) Uani 1 1 d . . . . .
H23A H 0.578398 0.365427 0.439010 0.052 Uiso 1 1 calc R U . . .
H23B H 0.659093 0.313764 0.380718 0.052 Uiso 1 1 calc R U . . .
C24 C 0.2444(8) 0.3896(5) 0.0944(4) 0.043(2) Uani 1 1 d . . . . .
H24A H 0.187754 0.351757 0.121577 0.051 Uiso 1 1 calc R U . . .
H24B H 0.325040 0.360318 0.078467 0.051 Uiso 1 1 calc R U . . .
C26 C 0.2726(8) 0.3449(7) 0.2697(5) 0.063(3) Uani 1 1 d . . . . .
H26 H 0.273728 0.298912 0.234341 0.075 Uiso 1 1 calc R U . . .
C27 C 0.2920(10) 0.5496(5) 0.0340(5) 0.057(3) Uani 1 1 d . . . . .
H27A H 0.212540 0.579996 0.049944 0.069 Uiso 1 1 calc R U . . .
H27B H 0.349393 0.586467 0.006082 0.069 Uiso 1 1 calc R U . . .
C29 C 0.3765(8) 0.5128(5) 0.2905(4) 0.045(2) Uani 1 1 d . . . . .
H29A H 0.380533 0.561517 0.259414 0.055 Uiso 1 1 calc R U . . .
H29B H 0.289333 0.513340 0.315307 0.055 Uiso 1 1 calc R U . . .
C31 C 0.8448(10) 0.4464(5) 0.5241(5) 0.054(3) Uani 1 1 d . . . . .
H31A H 0.936246 0.433655 0.507429 0.064 Uiso 1 1 calc R U . . .
H31B H 0.854832 0.483953 0.566392 0.064 Uiso 1 1 calc R U . . .
C34 C 0.3273(11) 0.3140(7) 0.3421(6) 0.086(4) Uani 1 1 d . . . . .
H34A H 0.324255 0.356993 0.379763 0.103 Uiso 1 1 calc R U . . .
H34B H 0.422822 0.298297 0.337363 0.103 Uiso 1 1 calc R U . . .
C38 C 0.1272(10) 0.3669(6) 0.2770(6) 0.071(3) Uani 1 1 d . . . . .
H38A H 0.088268 0.385098 0.228451 0.085 Uiso 1 1 calc R U . . .
H38B H 0.119801 0.411247 0.312940 0.085 Uiso 1 1 calc R U . . .
C39 C 0.1038(11) 0.2625(8) 0.3737(6) 0.088(4) Uani 1 1 d . . . . .
H39A H 0.051197 0.215831 0.389982 0.105 Uiso 1 1 calc R U . . .
H39B H 0.096883 0.304919 0.411721 0.105 Uiso 1 1 calc R U . . .
C40 C 0.2441(11) 0.2395(6) 0.3689(7) 0.079(4) Uani 1 1 d . . . . .
H40A H 0.251825 0.194763 0.333355 0.095 Uiso 1 1 calc R U . . .
H40B H 0.280321 0.221339 0.418031 0.095 Uiso 1 1 calc R U . . .
C41 C 0.0464(11) 0.2913(8) 0.3045(7) 0.092(4) Uani 1 1 d . . . . .
H41A H -0.049239 0.306045 0.310577 0.110 Uiso 1 1 calc R U . . .
H41B H 0.049104 0.248296 0.266850 0.110 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 C6 1.849(9) . ?
Ni1 C13 1.852(8) . ?
Ni1 P3 2.137(3) . ?
Ni1 P25 2.153(2) . ?
S5 C13 1.71(2) . ?
S5 C2 1.77(4) . ?
C2 C32 1.40(7) . ?
C2 H2 0.9500 . ?
C32 C6 1.44(6) . ?
C32 H32 0.9500 . ?
S28 C46 1.68(2) . ?
S28 C6 1.747(11) . ?
C46 C30 1.43(5) . ?
C46 H46 0.9500 . ?
C30 C13 1.47(5) . ?
C30 H30 0.9500 . ?
P3 C29 1.836(8) . ?
P3 C9 1.842(8) . ?
P3 C26 1.875(9) . ?
P25 C7 1.834(8) . ?
P25 C11 1.843(8) . ?
P25 C17 1.865(8) . ?
C6 C13 1.335(10) . ?
C7 C23 1.530(11) . ?
C7 C19 1.547(11) . ?
C7 H7 1.0000 . ?
C8 C18 1.510(11) . ?
C8 C14 1.516(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C24 1.532(10) . ?
C9 C20 1.536(11) . ?
C9 H9 1.0000 . ?
C10 C18 1.524(11) . ?
C10 C12 1.524(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.526(10) . ?
C11 C14 1.546(10) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.514(11) . ?
C15 C31 1.519(12) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C23 1.528(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C29 1.548(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C31 1.530(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C27 1.531(11) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C27 1.507(11) . ?
C21 C22 1.514(12) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C24 1.535(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C26 C34 1.486(12) . ?
C26 C38 1.498(12) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C34 C40 1.581(14) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C38 C41 1.587(14) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C41 1.434(13) . ?
C39 C40 1.448(13) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 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
C6 Ni1 C13 42.3(3) . . ?
C6 Ni1 P3 152.0(3) . . ?
C13 Ni1 P3 109.9(3) . . ?
C6 Ni1 P25 116.1(3) . . ?
C13 Ni1 P25 158.4(3) . . ?
P3 Ni1 P25 91.62(9) . . ?
C13 S5 C2 89(2) . . ?
C32 C2 S5 116(4) . . ?
C32 C2 H2 122.0 . . ?
S5 C2 H2 122.0 . . ?
C2 C32 C6 104(5) . . ?
C2 C32 H32 128.1 . . ?
C6 C32 H32 128.1 . . ?
C46 S28 C6 93.1(11) . . ?
C30 C46 S28 114(3) . . ?
C30 C46 H46 123.1 . . ?
S28 C46 H46 123.1 . . ?
C46 C30 C13 105(4) . . ?
C46 C30 H30 127.3 . . ?
C13 C30 H30 127.3 . . ?
C29 P3 C9 102.1(4) . . ?
C29 P3 C26 108.2(5) . . ?
C9 P3 C26 104.4(4) . . ?
C29 P3 Ni1 107.4(3) . . ?
C9 P3 Ni1 118.9(3) . . ?
C26 P3 Ni1 114.7(3) . . ?
C7 P25 C11 105.3(4) . . ?
C7 P25 C17 103.9(4) . . ?
C11 P25 C17 103.9(4) . . ?
C7 P25 Ni1 118.5(3) . . ?
C11 P25 Ni1 115.5(3) . . ?
C17 P25 Ni1 108.2(3) . . ?
C13 C6 C32 119(3) . . ?
C13 C6 S28 108.8(7) . . ?
C13 C6 Ni1 69.0(5) . . ?
C32 C6 Ni1 171(3) . . ?
S28 C6 Ni1 177.2(6) . . ?
C23 C7 C19 110.2(6) . . ?
C23 C7 P25 112.2(5) . . ?
C19 C7 P25 115.5(6) . . ?
C23 C7 H7 106.1 . . ?
C19 C7 H7 106.1 . . ?
P25 C7 H7 106.1 . . ?
C18 C8 C14 110.9(7) . . ?
C18 C8 H8A 109.5 . . ?
C14 C8 H8A 109.5 . . ?
C18 C8 H8B 109.5 . . ?
C14 C8 H8B 109.5 . . ?
H8A C8 H8B 108.0 . . ?
C24 C9 C20 108.8(7) . . ?
C24 C9 P3 113.3(5) . . ?
C20 C9 P3 111.3(5) . . ?
C24 C9 H9 107.8 . . ?
C20 C9 H9 107.8 . . ?
P3 C9 H9 107.8 . . ?
C18 C10 C12 110.6(7) . . ?
C18 C10 H10A 109.5 . . ?
C12 C10 H10A 109.5 . . ?
C18 C10 H10B 109.5 . . ?
C12 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C12 C11 C14 110.0(7) . . ?
C12 C11 P25 109.6(5) . . ?
C14 C11 P25 111.4(5) . . ?
C12 C11 H11 108.6 . . ?
C14 C11 H11 108.6 . . ?
P25 C11 H11 108.6 . . ?
C10 C12 C11 113.9(7) . . ?
C10 C12 H12A 108.8 . . ?
C11 C12 H12A 108.8 . . ?
C10 C12 H12B 108.8 . . ?
C11 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C6 C13 C30 118(2) . . ?
C6 C13 S5 112.1(10) . . ?
C6 C13 Ni1 68.8(5) . . ?
C30 C13 Ni1 171(2) . . ?
S5 C13 Ni1 176.9(9) . . ?
C8 C14 C11 112.0(7) . . ?
C8 C14 H14A 109.2 . . ?
C11 C14 H14A 109.2 . . ?
C8 C14 H14B 109.2 . . ?
C11 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C31 111.7(7) . . ?
C16 C15 H15A 109.3 . . ?
C31 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C31 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C23 111.6(7) . . ?
C15 C16 H16A 109.3 . . ?
C23 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C23 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C29 C17 P25 110.3(5) . . ?
C29 C17 H17A 109.6 . . ?
P25 C17 H17A 109.6 . . ?
C29 C17 H17B 109.6 . . ?
P25 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C8 C18 C10 111.2(7) . . ?
C8 C18 H18A 109.4 . . ?
C10 C18 H18A 109.4 . . ?
C8 C18 H18B 109.4 . . ?
C10 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C31 C19 C7 110.8(7) . . ?
C31 C19 H19A 109.5 . . ?
C7 C19 H19A 109.5 . . ?
C31 C19 H19B 109.5 . . ?
C7 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C27 C20 C9 111.5(7) . . ?
C27 C20 H20A 109.3 . . ?
C9 C20 H20A 109.3 . . ?
C27 C20 H20B 109.3 . . ?
C9 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C27 C21 C22 111.6(7) . . ?
C27 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
C27 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C24 110.8(7) . . ?
C21 C22 H22A 109.5 . . ?
C24 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C24 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C16 C23 C7 112.1(7) . . ?
C16 C23 H23A 109.2 . . ?
C7 C23 H23A 109.2 . . ?
C16 C23 H23B 109.2 . . ?
C7 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C9 C24 C22 111.3(7) . . ?
C9 C24 H24A 109.4 . . ?
C22 C24 H24A 109.4 . . ?
C9 C24 H24B 109.4 . . ?
C22 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C34 C26 C38 109.0(8) . . ?
C34 C26 P3 112.4(7) . . ?
C38 C26 P3 115.9(8) . . ?
C34 C26 H26 106.3 . . ?
C38 C26 H26 106.3 . . ?
P3 C26 H26 106.3 . . ?
C21 C27 C20 110.8(7) . . ?
C21 C27 H27A 109.5 . . ?
C20 C27 H27A 109.5 . . ?
C21 C27 H27B 109.5 . . ?
C20 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C17 C29 P3 112.9(6) . . ?
C17 C29 H29A 109.0 . . ?
P3 C29 H29A 109.0 . . ?
C17 C29 H29B 109.0 . . ?
P3 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C15 C31 C19 112.2(7) . . ?
C15 C31 H31A 109.2 . . ?
C19 C31 H31A 109.2 . . ?
C15 C31 H31B 109.2 . . ?
C19 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C26 C34 C40 111.6(9) . . ?
C26 C34 H34A 109.3 . . ?
C40 C34 H34A 109.3 . . ?
C26 C34 H34B 109.3 . . ?
C40 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C26 C38 C41 109.4(9) . . ?
C26 C38 H38A 109.8 . . ?
C41 C38 H38A 109.8 . . ?
C26 C38 H38B 109.8 . . ?
C41 C38 H38B 109.8 . . ?
H38A C38 H38B 108.2 . . ?
C41 C39 C40 112.6(10) . . ?
C41 C39 H39A 109.1 . . ?
C40 C39 H39A 109.1 . . ?
C41 C39 H39B 109.1 . . ?
C40 C39 H39B 109.1 . . ?
H39A C39 H39B 107.8 . . ?
C39 C40 C34 108.8(9) . . ?
C39 C40 H40A 109.9 . . ?
C34 C40 H40A 109.9 . . ?
C39 C40 H40B 109.9 . . ?
C34 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
C39 C41 C38 110.6(10) . . ?
C39 C41 H41A 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 S5 C2 C32 -2(4) . . . . ?
S5 C2 C32 C6 7(5) . . . . ?
C6 S28 C46 C30 4(3) . . . . ?
S28 C46 C30 C13 -9(4) . . . . ?
C2 C32 C6 C13 -10(5) . . . . ?
C46 S28 C6 C13 2.3(11) . . . . ?
P3 Ni1 C6 C13 -8.7(9) . . . . ?
P25 Ni1 C6 C13 -179.9(4) . . . . ?
C11 P25 C7 C23 -177.5(6) . . . . ?
C17 P25 C7 C23 73.6(6) . . . . ?
Ni1 P25 C7 C23 -46.5(6) . . . . ?
C11 P25 C7 C19 55.1(7) . . . . ?
C17 P25 C7 C19 -53.8(7) . . . . ?
Ni1 P25 C7 C19 -173.8(5) . . . . ?
C29 P3 C9 C24 -164.1(6) . . . . ?
C26 P3 C9 C24 -51.4(7) . . . . ?
Ni1 P3 C9 C24 78.0(6) . . . . ?
C29 P3 C9 C20 73.0(7) . . . . ?
C26 P3 C9 C20 -174.4(6) . . . . ?
Ni1 P3 C9 C20 -45.0(7) . . . . ?
C7 P25 C11 C12 176.1(5) . . . . ?
C17 P25 C11 C12 -75.0(6) . . . . ?
Ni1 P25 C11 C12 43.4(6) . . . . ?
C7 P25 C11 C14 54.2(6) . . . . ?
C17 P25 C11 C14 163.1(5) . . . . ?
Ni1 P25 C11 C14 -78.5(6) . . . . ?
C18 C10 C12 C11 53.5(10) . . . . ?
C14 C11 C12 C10 -51.6(9) . . . . ?
P25 C11 C12 C10 -174.4(6) . . . . ?
S28 C6 C13 C30 -8(2) . . . . ?
Ni1 C6 C13 C30 173(2) . . . . ?
C32 C6 C13 S5 9(3) . . . . ?
Ni1 C6 C13 S5 -176.8(9) . . . . ?
C32 C6 C13 Ni1 -174(3) . . . . ?
S28 C6 C13 Ni1 178.3(6) . . . . ?
C46 C30 C13 C6 11(4) . . . . ?
C2 S5 C13 C6 -3.9(18) . . . . ?
P3 Ni1 C13 C6 175.6(4) . . . . ?
P25 Ni1 C13 C6 0.3(9) . . . . ?
C18 C8 C14 C11 -56.9(9) . . . . ?
C12 C11 C14 C8 52.9(9) . . . . ?
P25 C11 C14 C8 174.6(5) . . . . ?
C31 C15 C16 C23 -54.0(10) . . . . ?
C7 P25 C17 C29 -149.9(6) . . . . ?
C11 P25 C17 C29 100.1(7) . . . . ?
Ni1 P25 C17 C29 -23.2(7) . . . . ?
C14 C8 C18 C10 58.1(9) . . . . ?
C12 C10 C18 C8 -55.7(9) . . . . ?
C23 C7 C19 C31 55.0(9) . . . . ?
P25 C7 C19 C31 -176.7(6) . . . . ?
C24 C9 C20 C27 57.1(9) . . . . ?
P3 C9 C20 C27 -177.4(6) . . . . ?
C27 C21 C22 C24 -55.8(11) . . . . ?
C15 C16 C23 C7 55.1(10) . . . . ?
C19 C7 C23 C16 -55.3(9) . . . . ?
P25 C7 C23 C16 174.5(6) . . . . ?
C20 C9 C24 C22 -56.9(9) . . . . ?
P3 C9 C24 C22 178.8(6) . . . . ?
C21 C22 C24 C9 56.8(10) . . . . ?
C29 P3 C26 C34 -67.4(9) . . . . ?
C9 P3 C26 C34 -175.7(8) . . . . ?
Ni1 P3 C26 C34 52.4(9) . . . . ?
C29 P3 C26 C38 58.8(8) . . . . ?
C9 P3 C26 C38 -49.4(9) . . . . ?
Ni1 P3 C26 C38 178.7(6) . . . . ?
C22 C21 C27 C20 55.9(11) . . . . ?
C9 C20 C27 C21 -57.1(11) . . . . ?
P25 C17 C29 P3 33.9(8) . . . . ?
C9 P3 C29 C17 -156.0(6) . . . . ?
C26 P3 C29 C17 94.2(7) . . . . ?
Ni1 P3 C29 C17 -30.1(7) . . . . ?
C16 C15 C31 C19 54.7(10) . . . . ?
C7 C19 C31 C15 -55.2(10) . . . . ?
C38 C26 C34 C40 57.8(13) . . . . ?
P3 C26 C34 C40 -172.3(8) . . . . ?
C34 C26 C38 C41 -56.7(13) . . . . ?
P3 C26 C38 C41 175.3(7) . . . . ?
C41 C39 C40 C34 58.2(15) . . . . ?
C26 C34 C40 C39 -57.5(14) . . . . ?
C40 C39 C41 C38 -59.4(15) . . . . ?
C26 C38 C41 C39 57.7(13) . . . . ?

_refine_diff_density_max         0.838
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_shelxl_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1523690'
_audit_update_record             
;
2016-12-20 deposited with the CCDC.
2018-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37.5 H65 B Br Cl3 Ni O2 P2 S'
_chemical_formula_weight         897.67

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.752(13)
_cell_length_b                   21.67(3)
_cell_length_c                   22.43(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4254(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6691
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.50

_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_F_000             1884
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.739
_shelx_estimated_absorpt_T_min   0.711
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32729
_diffrn_reflns_av_unetI/netI     0.1135
_diffrn_reflns_av_R_equivalents  0.1141
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.099
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             7295
_reflns_number_gt                5000
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.765
_reflns_Friedel_fraction_max     0.963
_reflns_Friedel_fraction_full    0.963

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0504P)²+16.1001P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1272 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.493(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7295
_refine_ls_number_parameters     444
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.0955
_refine_ls_wR_factor_ref         0.2013
_refine_ls_wR_factor_gt          0.1770
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_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
Ni1_1 Ni 0.9331(2) 0.39621(8) 0.72744(8) 0.0411(4) Uani 1 1 d . . . . .
Br2_1 Br 1.1422(2) 0.46291(7) 0.73616(9) 0.0652(5) Uani 1 1 d . . . . .
P3_1 P 0.7410(4) 0.33629(18) 0.71645(16) 0.0433(9) Uani 1 1 d . . . . .
P4_1 P 0.7723(5) 0.47418(18) 0.73033(19) 0.0513(10) Uani 1 1 d . . . . .
S5_1 S 1.2669(4) 0.24258(16) 0.73858(17) 0.0470(9) Uani 1 1 d . . . . .
B6_1 B 1.177(2) 0.3225(8) 0.8266(8) 0.048(5) Uani 1 1 d . . . . .
O7_1 O 1.3016(11) 0.3072(5) 0.8610(4) 0.054(3) Uani 1 1 d . . . . .
O8_1 O 1.0742(12) 0.3567(5) 0.8606(4) 0.053(3) Uani 1 1 d . . . . .
C9_1 C 0.5626(16) 0.3805(6) 0.7272(7) 0.050(4) Uani 1 1 d . . . . .
H9A_1 H 0.479032 0.361063 0.704186 0.060 Uiso 1 1 calc R U . . .
H9B_1 H 0.533756 0.379889 0.769918 0.060 Uiso 1 1 calc R U . . .
C10_1 C 0.5831(19) 0.4452(8) 0.7074(8) 0.072(5) Uani 1 1 d . . . . .
H10A_1 H 0.502194 0.471409 0.724984 0.086 Uiso 1 1 calc R U . . .
H10B_1 H 0.573806 0.447423 0.663414 0.086 Uiso 1 1 calc R U . . .
C11_1 C 0.8163(18) 0.5367(7) 0.6772(6) 0.052(4) Uani 1 1 d . . . . .
H11_1 H 0.911063 0.556997 0.692553 0.063 Uiso 1 1 calc R U . . .
C12_1 C 0.698(2) 0.5869(7) 0.6727(8) 0.068(5) Uani 1 1 d . . . . .
H12A_1 H 0.598983 0.568849 0.660283 0.082 Uiso 1 1 calc R U . . .
H12B_1 H 0.683640 0.606430 0.712201 0.082 Uiso 1 1 calc R U . . .
C13_1 C 0.746(2) 0.6349(8) 0.6284(9) 0.084(6) Uani 1 1 d . . . . .
H13A_1 H 0.660770 0.664391 0.622682 0.100 Uiso 1 1 calc R U . . .
H13B_1 H 0.833646 0.658108 0.644860 0.100 Uiso 1 1 calc R U . . .
C14_1 C 0.790(3) 0.6091(9) 0.5690(8) 0.087(6) Uani 1 1 d . . . . .
H14A_1 H 0.699016 0.590919 0.549587 0.104 Uiso 1 1 calc R U . . .
H14B_1 H 0.828346 0.642786 0.543210 0.104 Uiso 1 1 calc R U . . .
C15_1 C 0.909(2) 0.5615(7) 0.5748(7) 0.065(5) Uani 1 1 d . . . . .
H15A_1 H 1.003728 0.580487 0.590467 0.078 Uiso 1 1 calc R U . . .
H15B_1 H 0.931974 0.543971 0.535035 0.078 Uiso 1 1 calc R U . . .
C16_1 C 0.8580(19) 0.5100(7) 0.6165(6) 0.054(4) Uani 1 1 d . . . . .
H16A_1 H 0.941470 0.479546 0.621075 0.065 Uiso 1 1 calc R U . . .
H16B_1 H 0.768421 0.488591 0.599274 0.065 Uiso 1 1 calc R U . . .
C17_1 C 0.7314(17) 0.3009(7) 0.6422(6) 0.047(4) Uani 1 1 d . . . . .
H17_1 H 0.816868 0.270450 0.639008 0.056 Uiso 1 1 calc R U . . .
C18_1 C 0.7534(18) 0.3501(6) 0.5917(6) 0.049(4) Uani 1 1 d . . . . .
H18A_1 H 0.666484 0.379327 0.591803 0.059 Uiso 1 1 calc R U . . .
H18B_1 H 0.848386 0.373811 0.598878 0.059 Uiso 1 1 calc R U . . .
C19_1 C 0.7627(19) 0.3178(8) 0.5319(7) 0.062(4) Uani 1 1 d . . . . .
H19A_1 H 0.852961 0.290303 0.531481 0.074 Uiso 1 1 calc R U . . .
H19B_1 H 0.776325 0.349008 0.500090 0.074 Uiso 1 1 calc R U . . .
C20_1 C 0.620(2) 0.2800(9) 0.5192(7) 0.075(6) Uani 1 1 d . . . . .
H20A_1 H 0.530040 0.307791 0.516008 0.091 Uiso 1 1 calc R U . . .
H20B_1 H 0.631230 0.258023 0.480760 0.091 Uiso 1 1 calc R U . . .
C21_1 C 0.594(2) 0.2345(8) 0.5682(7) 0.067(5) Uani 1 1 d . . . . .
H21A_1 H 0.680067 0.204639 0.568963 0.081 Uiso 1 1 calc R U . . .
H21B_1 H 0.499025 0.211245 0.560586 0.081 Uiso 1 1 calc R U . . .
C22_1 C 0.5832(18) 0.2670(7) 0.6292(7) 0.056(4) Uani 1 1 d . . . . .
H22A_1 H 0.497045 0.296585 0.628873 0.068 Uiso 1 1 calc R U . . .
H22B_1 H 0.563633 0.236076 0.660835 0.068 Uiso 1 1 calc R U . . .
C23_1 C 0.7064(16) 0.2700(7) 0.7679(7) 0.051(4) Uani 1 1 d . . . . .
H23_1 H 0.596642 0.258052 0.763605 0.061 Uiso 1 1 calc R U . . .
C24_1 C 0.8025(18) 0.2132(7) 0.7522(7) 0.057(4) Uani 1 1 d . . . . .
H24A_1 H 0.912510 0.222051 0.757867 0.068 Uiso 1 1 calc R U . . .
H24B_1 H 0.785620 0.201212 0.710103 0.068 Uiso 1 1 calc R U . . .
C25_1 C 0.751(2) 0.1612(7) 0.7941(7) 0.064(5) Uani 1 1 d . . . . .
H25A_1 H 0.643271 0.150873 0.785633 0.077 Uiso 1 1 calc R U . . .
H25B_1 H 0.813585 0.123957 0.786147 0.077 Uiso 1 1 calc R U . . .
C26_1 C 0.767(2) 0.1785(8) 0.8577(8) 0.075(6) Uani 1 1 d . . . . .
H26A_1 H 0.876216 0.184805 0.867126 0.090 Uiso 1 1 calc R U . . .
H26B_1 H 0.728555 0.144347 0.882878 0.090 Uiso 1 1 calc R U . . .
C27_1 C 0.681(2) 0.2358(8) 0.8719(7) 0.070(5) Uani 1 1 d . . . . .
H27A_1 H 0.699129 0.247433 0.914010 0.084 Uiso 1 1 calc R U . . .
H27B_1 H 0.569734 0.228193 0.867008 0.084 Uiso 1 1 calc R U . . .
C28_1 C 0.730(2) 0.2892(8) 0.8309(6) 0.061(5) Uani 1 1 d . . . . .
H28A_1 H 0.668327 0.326444 0.839653 0.073 Uiso 1 1 calc R U . . .
H28B_1 H 0.838806 0.299180 0.837747 0.073 Uiso 1 1 calc R U . . .
C29_1 C 1.1507(15) 0.3017(6) 0.7640(6) 0.039(3) Uani 1 1 d . . . . .
C30_1 C 1.0695(16) 0.3272(5) 0.7201(6) 0.041(3) Uani 1 1 d . . . . .
C31_1 C 1.0958(15) 0.2971(6) 0.6639(6) 0.041(3) Uani 1 1 d . . . . .
H31_1 H 1.043846 0.307762 0.628210 0.049 Uiso 1 1 calc R U . . .
C32_1 C 1.2025(16) 0.2516(6) 0.6672(6) 0.044(4) Uani 1 1 d . . . . .
H32_1 H 1.236827 0.227964 0.634169 0.053 Uiso 1 1 calc R U . . .
C33_1 C 1.282(2) 0.3355(9) 0.9182(7) 0.068(5) Uani 1 1 d . . . . .
C44_1 C 0.746(2) 0.5157(7) 0.8016(6) 0.058(4) Uani 1 1 d . . . . .
C45_1 C 0.752(2) 0.4705(7) 0.8532(7) 0.068(5) Uani 1 1 d . . . . .
H45A_1 H 0.850778 0.448303 0.852018 0.082 Uiso 1 1 calc R U . . .
H45B_1 H 0.669567 0.439635 0.848155 0.082 Uiso 1 1 calc R U . . .
C46_1 C 0.734(2) 0.5016(9) 0.9141(8) 0.079(6) Uani 1 1 d . . . . .
C53_1 C 0.182(4) 0.5702(17) 0.868(2) 0.092(14) Uani 0.5 1 d . . P A .
H53A_1 H 0.139227 0.542171 0.837066 0.111 Uiso 0.5 1 calc R U P . .
H53B_1 H 0.185143 0.547315 0.905772 0.111 Uiso 0.5 1 calc R U P . .
Cl54_1 Cl 0.3657(14) 0.5881(6) 0.8477(6) 0.102(4) Uani 0.5 1 d . . P . .
Cl55_1 Cl 0.0651(15) 0.6302(6) 0.8753(7) 0.125(5) Uani 0.5 1 d . . P . .
C56_1 C 0.773(3) 0.0748(11) 0.4166(10) 0.108(8) Uani 1 1 d . . . . .
H56A_1 H 0.710126 0.061072 0.382451 0.130 Uiso 1 1 calc R U . . .
H56B_1 H 0.835249 0.110415 0.403340 0.130 Uiso 1 1 calc R U . . .
Cl57_1 Cl 0.8879(10) 0.0180(5) 0.4371(4) 0.225(6) Uani 1 1 d . . . . .
Cl58_1 Cl 0.6565(10) 0.0976(4) 0.4727(3) 0.140(3) Uani 1 1 d . . . . .
C50_1 C 0.596(4) 0.5342(15) 0.9178(14) 0.059(9) Uiso 0.494(12) 1 d . . P A 1
H50A_1 H 0.592884 0.557725 0.955620 0.071 Uiso 0.494(12) 1 calc R U P A 1
H50B_1 H 0.509623 0.504670 0.917946 0.071 Uiso 0.494(12) 1 calc R U P A 1
C51_1 C 0.579(6) 0.578(2) 0.866(2) 0.123(18) Uiso 0.494(12) 1 d . . P A 1
H51A_1 H 0.665818 0.607015 0.864939 0.148 Uiso 0.494(12) 1 calc R U P A 1
H51B_1 H 0.483287 0.602222 0.870511 0.148 Uiso 0.494(12) 1 calc R U P A 1
C52_1 C 0.573(4) 0.5402(18) 0.8087(17) 0.080(11) Uiso 0.494(12) 1 d . . P A 1
H52A_1 H 0.543053 0.566179 0.774311 0.096 Uiso 0.494(12) 1 calc R U P A 1
H52B_1 H 0.500458 0.505372 0.812273 0.096 Uiso 0.494(12) 1 calc R U P A 1
C34_1 C 1.149(4) 0.3762(16) 0.9133(14) 0.045(8) Uiso 0.494(12) 1 d . . P A 1
C35_1 C 1.036(4) 0.3818(16) 0.9610(14) 0.051(8) Uiso 0.494(12) 1 d . . P A 1
H35A_1 H 1.086967 0.395309 0.997628 0.077 Uiso 0.494(12) 1 calc R U P A 1
H35B_1 H 0.958411 0.412145 0.949568 0.077 Uiso 0.494(12) 1 calc R U P A 1
H35C_1 H 0.987349 0.341683 0.967703 0.077 Uiso 0.494(12) 1 calc R U P A 1
C36_1 C 1.226(4) 0.4399(15) 0.9020(15) 0.069(10) Uiso 0.494(12) 1 d . . P A 1
H36A_1 H 1.277768 0.453536 0.938389 0.103 Uiso 0.494(12) 1 calc R U P A 1
H36B_1 H 1.300796 0.435917 0.869687 0.103 Uiso 0.494(12) 1 calc R U P A 1
H36C_1 H 1.148044 0.470165 0.890741 0.103 Uiso 0.494(12) 1 calc R U P A 1
C37_1 C 1.210(4) 0.2714(16) 0.9531(16) 0.071(11) Uiso 0.494(12) 1 d . . P A 1
H37A_1 H 1.187362 0.281284 0.994826 0.106 Uiso 0.494(12) 1 calc R U P A 1
H37B_1 H 1.115774 0.258302 0.933042 0.106 Uiso 0.494(12) 1 calc R U P A 1
H37C_1 H 1.285198 0.238028 0.951389 0.106 Uiso 0.494(12) 1 calc R U P A 1
C38_1 C 1.425(4) 0.3491(15) 0.9489(15) 0.062(9) Uiso 0.494(12) 1 d . . P A 1
H38A_1 H 1.403282 0.368265 0.987551 0.093 Uiso 0.494(12) 1 calc R U P A 1
H38B_1 H 1.482185 0.310675 0.955193 0.093 Uiso 0.494(12) 1 calc R U P A 1
H38C_1 H 1.486484 0.377385 0.924631 0.093 Uiso 0.494(12) 1 calc R U P A 1
C47_1 C 0.851(4) 0.5454(15) 0.9260(15) 0.062(9) Uiso 0.506(12) 1 d . . P A 2
H47A_1 H 0.950140 0.523880 0.928981 0.075 Uiso 0.506(12) 1 calc R U P A 2
H47B_1 H 0.830142 0.565376 0.964915 0.075 Uiso 0.506(12) 1 calc R U P A 2
C48_1 C 0.860(4) 0.5915(15) 0.8812(14) 0.067(10) Uiso 0.506(12) 1 d . . P A 2
H48A_1 H 0.945665 0.619858 0.890743 0.080 Uiso 0.506(12) 1 calc R U P A 2
H48B_1 H 0.764708 0.615927 0.881043 0.080 Uiso 0.506(12) 1 calc R U P A 2
C49_1 C 0.887(4) 0.5629(13) 0.8173(14) 0.057(9) Uiso 0.506(12) 1 d . . P A 2
H49A_1 H 0.984863 0.540196 0.816409 0.069 Uiso 0.506(12) 1 calc R U P A 2
H49B_1 H 0.891285 0.596193 0.787131 0.069 Uiso 0.506(12) 1 calc R U P A 2
C39_1 C 1.118(4) 0.3476(18) 0.9252(16) 0.060(9) Uiso 0.506(12) 1 d . . P A 2
C40_1 C 1.077(5) 0.4098(18) 0.9526(18) 0.084(13) Uiso 0.506(12) 1 d . . P A 2
H40A_1 H 1.136226 0.442446 0.932992 0.126 Uiso 0.506(12) 1 calc R U P A 2
H40B_1 H 0.967676 0.417780 0.947042 0.126 Uiso 0.506(12) 1 calc R U P A 2
H40C_1 H 1.100848 0.409314 0.995245 0.126 Uiso 0.506(12) 1 calc R U P A 2
C41_1 C 1.035(4) 0.2991(15) 0.9520(15) 0.066(10) Uiso 0.506(12) 1 d . . P A 2
H41A_1 H 0.927276 0.310748 0.955051 0.098 Uiso 0.506(12) 1 calc R U P A 2
H41B_1 H 1.044785 0.261802 0.927626 0.098 Uiso 0.506(12) 1 calc R U P A 2
H41C_1 H 1.076145 0.291199 0.991924 0.098 Uiso 0.506(12) 1 calc R U P A 2
C42_1 C 1.361(4) 0.3037(16) 0.9654(15) 0.069(10) Uiso 0.506(12) 1 d . . P A 2
H42A_1 H 1.343230 0.325073 1.003268 0.103 Uiso 0.506(12) 1 calc R U P A 2
H42B_1 H 1.323129 0.261230 0.968274 0.103 Uiso 0.506(12) 1 calc R U P A 2
H42C_1 H 1.470841 0.303104 0.956785 0.103 Uiso 0.506(12) 1 calc R U P A 2
C43_1 C 1.380(5) 0.4005(18) 0.9042(17) 0.090(13) Uiso 0.506(12) 1 d . . P A 2
H43A_1 H 1.378768 0.426895 0.939729 0.135 Uiso 0.506(12) 1 calc R U P A 2
H43B_1 H 1.485473 0.390131 0.893953 0.135 Uiso 0.506(12) 1 calc R U P A 2
H43C_1 H 1.332182 0.422532 0.870865 0.135 Uiso 0.506(12) 1 calc R U 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_1 C30_1 1.920(13) . ?
Ni1_1 P3_1 2.138(5) . ?
Ni1_1 P4_1 2.200(5) . ?
Ni1_1 Br2_1 2.340(3) . ?
P3_1 C17_1 1.836(14) . ?
P3_1 C9_1 1.848(14) . ?
P3_1 C23_1 1.867(14) . ?
P4_1 C11_1 1.844(15) . ?
P4_1 C10_1 1.845(18) . ?
P4_1 C44_1 1.850(15) . ?
S5_1 C32_1 1.708(15) . ?
S5_1 C29_1 1.732(13) . ?
B6_1 O7_1 1.38(2) . ?
B6_1 O8_1 1.392(18) . ?
B6_1 C29_1 1.49(2) . ?
O7_1 C33_1 1.431(18) . ?
O8_1 C34_1 1.41(3) . ?
O8_1 C39_1 1.51(4) . ?
C9_1 C10_1 1.482(19) . ?
C9_1 H9A_1 0.9900 . ?
C9_1 H9B_1 0.9900 . ?
C10_1 H10A_1 0.9900 . ?
C10_1 H10B_1 0.9900 . ?
C11_1 C12_1 1.51(2) . ?
C11_1 C16_1 1.524(19) . ?
C11_1 H11_1 1.0000 . ?
C12_1 C13_1 1.50(2) . ?
C12_1 H12A_1 0.9900 . ?
C12_1 H12B_1 0.9900 . ?
C13_1 C14_1 1.50(2) . ?
C13_1 H13A_1 0.9900 . ?
C13_1 H13B_1 0.9900 . ?
C14_1 C15_1 1.47(2) . ?
C14_1 H14A_1 0.9900 . ?
C14_1 H14B_1 0.9900 . ?
C15_1 C16_1 1.522(18) . ?
C15_1 H15A_1 0.9900 . ?
C15_1 H15B_1 0.9900 . ?
C16_1 H16A_1 0.9900 . ?
C16_1 H16B_1 0.9900 . ?
C17_1 C22_1 1.519(19) . ?
C17_1 C18_1 1.567(19) . ?
C17_1 H17_1 1.0000 . ?
C18_1 C19_1 1.51(2) . ?
C18_1 H18A_1 0.9900 . ?
C18_1 H18B_1 0.9900 . ?
C19_1 C20_1 1.52(2) . ?
C19_1 H19A_1 0.9900 . ?
C19_1 H19B_1 0.9900 . ?
C20_1 C21_1 1.50(2) . ?
C20_1 H20A_1 0.9900 . ?
C20_1 H20B_1 0.9900 . ?
C21_1 C22_1 1.54(2) . ?
C21_1 H21A_1 0.9900 . ?
C21_1 H21B_1 0.9900 . ?
C22_1 H22A_1 0.9900 . ?
C22_1 H22B_1 0.9900 . ?
C23_1 C28_1 1.49(2) . ?
C23_1 C24_1 1.533(19) . ?
C23_1 H23_1 1.0000 . ?
C24_1 C25_1 1.533(19) . ?
C24_1 H24A_1 0.9900 . ?
C24_1 H24B_1 0.9900 . ?
C25_1 C26_1 1.48(2) . ?
C25_1 H25A_1 0.9900 . ?
C25_1 H25B_1 0.9900 . ?
C26_1 C27_1 1.49(2) . ?
C26_1 H26A_1 0.9900 . ?
C26_1 H26B_1 0.9900 . ?
C27_1 C28_1 1.54(2) . ?
C27_1 H27A_1 0.9900 . ?
C27_1 H27B_1 0.9900 . ?
C28_1 H28A_1 0.9900 . ?
C28_1 H28B_1 0.9900 . ?
C29_1 C30_1 1.334(18) . ?
C30_1 C31_1 1.437(18) . ?
C31_1 C32_1 1.360(18) . ?
C31_1 H31_1 0.9500 . ?
C32_1 H32_1 0.9500 . ?
C33_1 C42_1 1.44(4) . ?
C33_1 C38_1 1.46(3) . ?
C33_1 C34_1 1.46(4) . ?
C33_1 C39_1 1.47(4) . ?
C33_1 C43_1 1.68(4) . ?
C33_1 C37_1 1.71(4) . ?
C44_1 C45_1 1.52(2) . ?
C44_1 C52_1 1.61(4) . ?
C44_1 C49_1 1.64(3) . ?
C45_1 C46_1 1.53(2) . ?
C45_1 H45A_1 0.9900 . ?
C45_1 H45B_1 0.9900 . ?
C46_1 C50_1 1.40(3) . ?
C46_1 C47_1 1.42(4) . ?
C53_1 Cl55_1 1.67(4) . ?
C53_1 Cl54_1 1.71(4) . ?
C53_1 H53A_1 0.9900 . ?
C53_1 H53B_1 0.9900 . ?
Cl54_1 C51_1 1.92(6) . ?
Cl55_1 C48_1 1.98(4) 1_455 ?
Cl55_1 H48A_1 1.12(4) 1_455 ?
C56_1 Cl57_1 1.66(2) . ?
C56_1 Cl58_1 1.69(2) . ?
C56_1 H56A_1 0.9900 . ?
C56_1 H56B_1 0.9900 . ?
C50_1 C51_1 1.51(5) . ?
C50_1 H50A_1 0.9900 . ?
C50_1 H50B_1 0.9900 . ?
C51_1 C52_1 1.53(6) . ?
C51_1 H51A_1 0.9900 . ?
C51_1 H51B_1 0.9900 . ?
C52_1 H52A_1 0.9900 . ?
C52_1 H52B_1 0.9900 . ?
C34_1 C35_1 1.46(5) . ?
C34_1 C36_1 1.56(4) . ?
C35_1 H35A_1 0.9800 . ?
C35_1 H35B_1 0.9800 . ?
C35_1 H35C_1 0.9800 . ?
C36_1 H36A_1 0.9800 . ?
C36_1 H36B_1 0.9800 . ?
C36_1 H36C_1 0.9800 . ?
C37_1 H37A_1 0.9800 . ?
C37_1 H37B_1 0.9800 . ?
C37_1 H37C_1 0.9800 . ?
C38_1 H38A_1 0.9800 . ?
C38_1 H38B_1 0.9800 . ?
C38_1 H38C_1 0.9800 . ?
C47_1 C48_1 1.42(4) . ?
C47_1 H47A_1 0.9900 . ?
C47_1 H47B_1 0.9900 . ?
C48_1 C49_1 1.58(4) . ?
C48_1 H48A_1 0.9900 . ?
C48_1 H48B_1 0.9900 . ?
C49_1 H49A_1 0.9900 . ?
C49_1 H49B_1 0.9900 . ?
C39_1 C41_1 1.41(4) . ?
C39_1 C40_1 1.52(5) . ?
C40_1 H40A_1 0.9800 . ?
C40_1 H40B_1 0.9800 . ?
C40_1 H40C_1 0.9800 . ?
C41_1 H41A_1 0.9800 . ?
C41_1 H41B_1 0.9800 . ?
C41_1 H41C_1 0.9800 . ?
C42_1 H42A_1 0.9800 . ?
C42_1 H42B_1 0.9800 . ?
C42_1 H42C_1 0.9800 . ?
C43_1 H43A_1 0.9800 . ?
C43_1 H43B_1 0.9800 . ?
C43_1 H43C_1 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
C30_1 Ni1_1 P3_1 90.4(4) . . ?
C30_1 Ni1_1 P4_1 176.6(4) . . ?
P3_1 Ni1_1 P4_1 88.1(2) . . ?
C30_1 Ni1_1 Br2_1 90.1(4) . . ?
P3_1 Ni1_1 Br2_1 178.08(14) . . ?
P4_1 Ni1_1 Br2_1 91.34(18) . . ?
C17_1 P3_1 C9_1 107.3(7) . . ?
C17_1 P3_1 C23_1 103.4(7) . . ?
C9_1 P3_1 C23_1 100.4(6) . . ?
C17_1 P3_1 Ni1_1 113.2(5) . . ?
C9_1 P3_1 Ni1_1 109.5(5) . . ?
C23_1 P3_1 Ni1_1 121.6(5) . . ?
C11_1 P4_1 C10_1 104.9(8) . . ?
C11_1 P4_1 C44_1 103.1(7) . . ?
C10_1 P4_1 C44_1 107.2(8) . . ?
C11_1 P4_1 Ni1_1 114.3(5) . . ?
C10_1 P4_1 Ni1_1 107.7(6) . . ?
C44_1 P4_1 Ni1_1 118.6(5) . . ?
C32_1 S5_1 C29_1 91.7(7) . . ?
O7_1 B6_1 O8_1 109.4(14) . . ?
O7_1 B6_1 C29_1 125.3(13) . . ?
O8_1 B6_1 C29_1 125.2(15) . . ?
B6_1 O7_1 C33_1 107.7(12) . . ?
B6_1 O8_1 C34_1 108.6(18) . . ?
B6_1 O8_1 C39_1 107.0(18) . . ?
C10_1 C9_1 P3_1 110.4(11) . . ?
C10_1 C9_1 H9A_1 109.6 . . ?
P3_1 C9_1 H9A_1 109.6 . . ?
C10_1 C9_1 H9B_1 109.6 . . ?
P3_1 C9_1 H9B_1 109.6 . . ?
H9A_1 C9_1 H9B_1 108.1 . . ?
C9_1 C10_1 P4_1 110.3(12) . . ?
C9_1 C10_1 H10A_1 109.6 . . ?
P4_1 C10_1 H10A_1 109.6 . . ?
C9_1 C10_1 H10B_1 109.6 . . ?
P4_1 C10_1 H10B_1 109.6 . . ?
H10A_1 C10_1 H10B_1 108.1 . . ?
C12_1 C11_1 C16_1 112.2(13) . . ?
C12_1 C11_1 P4_1 115.6(11) . . ?
C16_1 C11_1 P4_1 110.4(10) . . ?
C12_1 C11_1 H11_1 106.0 . . ?
C16_1 C11_1 H11_1 106.0 . . ?
P4_1 C11_1 H11_1 106.0 . . ?
C13_1 C12_1 C11_1 110.7(15) . . ?
C13_1 C12_1 H12A_1 109.5 . . ?
C11_1 C12_1 H12A_1 109.5 . . ?
C13_1 C12_1 H12B_1 109.5 . . ?
C11_1 C12_1 H12B_1 109.5 . . ?
H12A_1 C12_1 H12B_1 108.1 . . ?
C14_1 C13_1 C12_1 113.8(16) . . ?
C14_1 C13_1 H13A_1 108.8 . . ?
C12_1 C13_1 H13A_1 108.8 . . ?
C14_1 C13_1 H13B_1 108.8 . . ?
C12_1 C13_1 H13B_1 108.8 . . ?
H13A_1 C13_1 H13B_1 107.7 . . ?
C15_1 C14_1 C13_1 111.5(15) . . ?
C15_1 C14_1 H14A_1 109.3 . . ?
C13_1 C14_1 H14A_1 109.3 . . ?
C15_1 C14_1 H14B_1 109.3 . . ?
C13_1 C14_1 H14B_1 109.3 . . ?
H14A_1 C14_1 H14B_1 108.0 . . ?
C14_1 C15_1 C16_1 111.2(15) . . ?
C14_1 C15_1 H15A_1 109.4 . . ?
C16_1 C15_1 H15A_1 109.4 . . ?
C14_1 C15_1 H15B_1 109.4 . . ?
C16_1 C15_1 H15B_1 109.4 . . ?
H15A_1 C15_1 H15B_1 108.0 . . ?
C15_1 C16_1 C11_1 110.0(13) . . ?
C15_1 C16_1 H16A_1 109.7 . . ?
C11_1 C16_1 H16A_1 109.7 . . ?
C15_1 C16_1 H16B_1 109.7 . . ?
C11_1 C16_1 H16B_1 109.7 . . ?
H16A_1 C16_1 H16B_1 108.2 . . ?
C22_1 C17_1 C18_1 107.2(12) . . ?
C22_1 C17_1 P3_1 114.5(10) . . ?
C18_1 C17_1 P3_1 111.5(10) . . ?
C22_1 C17_1 H17_1 107.8 . . ?
C18_1 C17_1 H17_1 107.8 . . ?
P3_1 C17_1 H17_1 107.8 . . ?
C19_1 C18_1 C17_1 109.4(12) . . ?
C19_1 C18_1 H18A_1 109.8 . . ?
C17_1 C18_1 H18A_1 109.8 . . ?
C19_1 C18_1 H18B_1 109.8 . . ?
C17_1 C18_1 H18B_1 109.8 . . ?
H18A_1 C18_1 H18B_1 108.2 . . ?
C18_1 C19_1 C20_1 111.7(13) . . ?
C18_1 C19_1 H19A_1 109.3 . . ?
C20_1 C19_1 H19A_1 109.3 . . ?
C18_1 C19_1 H19B_1 109.3 . . ?
C20_1 C19_1 H19B_1 109.3 . . ?
H19A_1 C19_1 H19B_1 107.9 . . ?
C21_1 C20_1 C19_1 109.7(14) . . ?
C21_1 C20_1 H20A_1 109.7 . . ?
C19_1 C20_1 H20A_1 109.7 . . ?
C21_1 C20_1 H20B_1 109.7 . . ?
C19_1 C20_1 H20B_1 109.7 . . ?
H20A_1 C20_1 H20B_1 108.2 . . ?
C20_1 C21_1 C22_1 111.2(15) . . ?
C20_1 C21_1 H21A_1 109.4 . . ?
C22_1 C21_1 H21A_1 109.4 . . ?
C20_1 C21_1 H21B_1 109.4 . . ?
C22_1 C21_1 H21B_1 109.4 . . ?
H21A_1 C21_1 H21B_1 108.0 . . ?
C17_1 C22_1 C21_1 109.6(13) . . ?
C17_1 C22_1 H22A_1 109.7 . . ?
C21_1 C22_1 H22A_1 109.7 . . ?
C17_1 C22_1 H22B_1 109.7 . . ?
C21_1 C22_1 H22B_1 109.7 . . ?
H22A_1 C22_1 H22B_1 108.2 . . ?
C28_1 C23_1 C24_1 111.5(12) . . ?
C28_1 C23_1 P3_1 110.5(11) . . ?
C24_1 C23_1 P3_1 112.8(10) . . ?
C28_1 C23_1 H23_1 107.2 . . ?
C24_1 C23_1 H23_1 107.2 . . ?
P3_1 C23_1 H23_1 107.2 . . ?
C23_1 C24_1 C25_1 106.8(12) . . ?
C23_1 C24_1 H24A_1 110.4 . . ?
C25_1 C24_1 H24A_1 110.4 . . ?
C23_1 C24_1 H24B_1 110.4 . . ?
C25_1 C24_1 H24B_1 110.4 . . ?
H24A_1 C24_1 H24B_1 108.6 . . ?
C26_1 C25_1 C24_1 112.2(14) . . ?
C26_1 C25_1 H25A_1 109.2 . . ?
C24_1 C25_1 H25A_1 109.2 . . ?
C26_1 C25_1 H25B_1 109.2 . . ?
C24_1 C25_1 H25B_1 109.2 . . ?
H25A_1 C25_1 H25B_1 107.9 . . ?
C25_1 C26_1 C27_1 111.8(14) . . ?
C25_1 C26_1 H26A_1 109.3 . . ?
C27_1 C26_1 H26A_1 109.3 . . ?
C25_1 C26_1 H26B_1 109.3 . . ?
C27_1 C26_1 H26B_1 109.3 . . ?
H26A_1 C26_1 H26B_1 107.9 . . ?
C26_1 C27_1 C28_1 110.9(14) . . ?
C26_1 C27_1 H27A_1 109.5 . . ?
C28_1 C27_1 H27A_1 109.5 . . ?
C26_1 C27_1 H27B_1 109.5 . . ?
C28_1 C27_1 H27B_1 109.5 . . ?
H27A_1 C27_1 H27B_1 108.1 . . ?
C23_1 C28_1 C27_1 108.7(14) . . ?
C23_1 C28_1 H28A_1 110.0 . . ?
C27_1 C28_1 H28A_1 110.0 . . ?
C23_1 C28_1 H28B_1 110.0 . . ?
C27_1 C28_1 H28B_1 110.0 . . ?
H28A_1 C28_1 H28B_1 108.3 . . ?
C30_1 C29_1 B6_1 130.7(13) . . ?
C30_1 C29_1 S5_1 112.1(11) . . ?
B6_1 C29_1 S5_1 116.2(11) . . ?
C29_1 C30_1 C31_1 111.9(12) . . ?
C29_1 C30_1 Ni1_1 126.2(11) . . ?
C31_1 C30_1 Ni1_1 121.9(10) . . ?
C32_1 C31_1 C30_1 113.1(12) . . ?
C32_1 C31_1 H31_1 123.5 . . ?
C30_1 C31_1 H31_1 123.5 . . ?
C31_1 C32_1 S5_1 111.1(11) . . ?
C31_1 C32_1 H32_1 124.4 . . ?
S5_1 C32_1 H32_1 124.4 . . ?
O7_1 C33_1 C42_1 113.2(19) . . ?
O7_1 C33_1 C38_1 113.8(18) . . ?
O7_1 C33_1 C34_1 106.7(17) . . ?
C38_1 C33_1 C34_1 127(2) . . ?
O7_1 C33_1 C39_1 107.0(18) . . ?
C42_1 C33_1 C39_1 119(3) . . ?
O7_1 C33_1 C43_1 97.5(17) . . ?
C42_1 C33_1 C43_1 107(2) . . ?
C39_1 C33_1 C43_1 112(2) . . ?
O7_1 C33_1 C37_1 96.2(16) . . ?
C38_1 C33_1 C37_1 105(2) . . ?
C34_1 C33_1 C37_1 103(2) . . ?
C45_1 C44_1 C52_1 99.8(18) . . ?
C45_1 C44_1 C49_1 102.3(16) . . ?
C45_1 C44_1 P4_1 109.9(11) . . ?
C52_1 C44_1 P4_1 111.3(17) . . ?
C49_1 C44_1 P4_1 113.3(14) . . ?
C44_1 C45_1 C46_1 113.1(14) . . ?
C44_1 C45_1 H45A_1 109.0 . . ?
C46_1 C45_1 H45A_1 109.0 . . ?
C44_1 C45_1 H45B_1 109.0 . . ?
C46_1 C45_1 H45B_1 109.0 . . ?
H45A_1 C45_1 H45B_1 107.8 . . ?
C50_1 C46_1 C45_1 111(2) . . ?
C47_1 C46_1 C45_1 113(2) . . ?
Cl55_1 C53_1 Cl54_1 115(2) . . ?
Cl55_1 C53_1 H53A_1 108.4 . . ?
Cl54_1 C53_1 H53A_1 108.4 . . ?
Cl55_1 C53_1 H53B_1 108.4 . . ?
Cl54_1 C53_1 H53B_1 108.4 . . ?
H53A_1 C53_1 H53B_1 107.5 . . ?
C53_1 Cl54_1 C51_1 146(2) . . ?
C53_1 Cl55_1 C48_1 103.5(17) . 1_455 ?
C53_1 Cl55_1 H48A_1 117(2) . 1_455 ?
C48_1 Cl55_1 H48A_1 18.9(10) 1_455 1_455 ?
Cl57_1 C56_1 Cl58_1 112.2(13) . . ?
Cl57_1 C56_1 H56A_1 109.2 . . ?
Cl58_1 C56_1 H56A_1 109.2 . . ?
Cl57_1 C56_1 H56B_1 109.2 . . ?
Cl58_1 C56_1 H56B_1 109.2 . . ?
H56A_1 C56_1 H56B_1 107.9 . . ?
C46_1 C50_1 C51_1 111(3) . . ?
C46_1 C50_1 H50A_1 109.4 . . ?
C51_1 C50_1 H50A_1 109.4 . . ?
C46_1 C50_1 H50B_1 109.4 . . ?
C51_1 C50_1 H50B_1 109.4 . . ?
H50A_1 C50_1 H50B_1 108.0 . . ?
C50_1 C51_1 C52_1 108(4) . . ?
C50_1 C51_1 Cl54_1 110(3) . . ?
C52_1 C51_1 Cl54_1 81(3) . . ?
C50_1 C51_1 H51A_1 110.0 . . ?
C52_1 C51_1 H51A_1 110.0 . . ?
Cl54_1 C51_1 H51A_1 132.1 . . ?
C50_1 C51_1 H51B_1 110.0 . . ?
C52_1 C51_1 H51B_1 110.0 . . ?
Cl54_1 C51_1 H51B_1 31.2 . . ?
H51A_1 C51_1 H51B_1 108.4 . . ?
C51_1 C52_1 C44_1 103(3) . . ?
C51_1 C52_1 H52A_1 111.1 . . ?
C44_1 C52_1 H52A_1 111.1 . . ?
C51_1 C52_1 H52B_1 111.1 . . ?
C44_1 C52_1 H52B_1 111.1 . . ?
H52A_1 C52_1 H52B_1 109.1 . . ?
O8_1 C34_1 C35_1 109(3) . . ?
O8_1 C34_1 C33_1 104(2) . . ?
C35_1 C34_1 C33_1 122(3) . . ?
O8_1 C34_1 C36_1 109(3) . . ?
C35_1 C34_1 C36_1 110(3) . . ?
C33_1 C34_1 C36_1 102(3) . . ?
C34_1 C35_1 H35A_1 109.5 . . ?
C34_1 C35_1 H35B_1 109.5 . . ?
H35A_1 C35_1 H35B_1 109.5 . . ?
C34_1 C35_1 H35C_1 109.5 . . ?
H35A_1 C35_1 H35C_1 109.5 . . ?
H35B_1 C35_1 H35C_1 109.5 . . ?
C34_1 C36_1 H36A_1 109.5 . . ?
C34_1 C36_1 H36B_1 109.5 . . ?
H36A_1 C36_1 H36B_1 109.5 . . ?
C34_1 C36_1 H36C_1 109.5 . . ?
H36A_1 C36_1 H36C_1 109.5 . . ?
H36B_1 C36_1 H36C_1 109.5 . . ?
C33_1 C37_1 H37A_1 109.5 . . ?
C33_1 C37_1 H37B_1 109.5 . . ?
H37A_1 C37_1 H37B_1 109.5 . . ?
C33_1 C37_1 H37C_1 109.5 . . ?
H37A_1 C37_1 H37C_1 109.5 . . ?
H37B_1 C37_1 H37C_1 109.5 . . ?
C33_1 C38_1 H38A_1 109.5 . . ?
C33_1 C38_1 H38B_1 109.5 . . ?
H38A_1 C38_1 H38B_1 109.5 . . ?
C33_1 C38_1 H38C_1 109.5 . . ?
H38A_1 C38_1 H38C_1 109.5 . . ?
H38B_1 C38_1 H38C_1 109.5 . . ?
C46_1 C47_1 C48_1 112(3) . . ?
C46_1 C47_1 H47A_1 109.1 . . ?
C48_1 C47_1 H47A_1 109.1 . . ?
C46_1 C47_1 H47B_1 109.1 . . ?
C48_1 C47_1 H47B_1 109.1 . . ?
H47A_1 C47_1 H47B_1 107.9 . . ?
C47_1 C48_1 C49_1 112(3) . . ?
C47_1 C48_1 H48A_1 109.2 . . ?
C49_1 C48_1 H48A_1 109.2 . . ?
Cl55_1 C48_1 H48A_1 21.6 1_655 . ?
C47_1 C48_1 H48B_1 109.2 . . ?
C49_1 C48_1 H48B_1 109.2 . . ?
Cl55_1 C48_1 H48B_1 122.5 1_655 . ?
H48A_1 C48_1 H48B_1 107.9 . . ?
C48_1 C49_1 C44_1 109(2) . . ?
C48_1 C49_1 H49A_1 109.8 . . ?
C44_1 C49_1 H49A_1 109.8 . . ?
C48_1 C49_1 H49B_1 109.8 . . ?
C44_1 C49_1 H49B_1 109.8 . . ?
H49A_1 C49_1 H49B_1 108.3 . . ?
C41_1 C39_1 C33_1 114(3) . . ?
C41_1 C39_1 O8_1 112(3) . . ?
C33_1 C39_1 O8_1 100(2) . . ?
C41_1 C39_1 C40_1 112(3) . . ?
C33_1 C39_1 C40_1 116(3) . . ?
O8_1 C39_1 C40_1 102(3) . . ?
C39_1 C40_1 H40A_1 109.5 . . ?
C39_1 C40_1 H40B_1 109.5 . . ?
H40A_1 C40_1 H40B_1 109.5 . . ?
C39_1 C40_1 H40C_1 109.5 . . ?
H40A_1 C40_1 H40C_1 109.5 . . ?
H40B_1 C40_1 H40C_1 109.5 . . ?
C39_1 C41_1 H41A_1 109.5 . . ?
C39_1 C41_1 H41B_1 109.5 . . ?
H41A_1 C41_1 H41B_1 109.5 . . ?
C39_1 C41_1 H41C_1 109.5 . . ?
H41A_1 C41_1 H41C_1 109.5 . . ?
H41B_1 C41_1 H41C_1 109.5 . . ?
C33_1 C42_1 H42A_1 109.5 . . ?
C33_1 C42_1 H42B_1 109.5 . . ?
H42A_1 C42_1 H42B_1 109.5 . . ?
C33_1 C42_1 H42C_1 109.5 . . ?
H42A_1 C42_1 H42C_1 109.5 . . ?
H42B_1 C42_1 H42C_1 109.5 . . ?
C33_1 C43_1 H43A_1 109.5 . . ?
C33_1 C43_1 H43B_1 109.5 . . ?
H43A_1 C43_1 H43B_1 109.5 . . ?
C33_1 C43_1 H43C_1 109.5 . . ?
H43A_1 C43_1 H43C_1 109.5 . . ?
H43B_1 C43_1 H43C_1 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O8_1 B6_1 O7_1 C33_1 -3.1(18) . . . . ?
C29_1 B6_1 O7_1 C33_1 -179.1(16) . . . . ?
O7_1 B6_1 O8_1 C34_1 14(2) . . . . ?
C29_1 B6_1 O8_1 C34_1 -170(2) . . . . ?
O7_1 B6_1 O8_1 C39_1 -16(2) . . . . ?
C29_1 B6_1 O8_1 C39_1 160(2) . . . . ?
C17_1 P3_1 C9_1 C10_1 -91.5(13) . . . . ?
C23_1 P3_1 C9_1 C10_1 160.7(12) . . . . ?
Ni1_1 P3_1 C9_1 C10_1 31.7(13) . . . . ?
P3_1 C9_1 C10_1 P4_1 -40.7(14) . . . . ?
C11_1 P4_1 C10_1 C9_1 155.6(11) . . . . ?
C44_1 P4_1 C10_1 C9_1 -95.3(12) . . . . ?
Ni1_1 P4_1 C10_1 C9_1 33.4(13) . . . . ?
C10_1 P4_1 C11_1 C12_1 54.9(14) . . . . ?
C44_1 P4_1 C11_1 C12_1 -57.1(14) . . . . ?
Ni1_1 P4_1 C11_1 C12_1 172.7(11) . . . . ?
C10_1 P4_1 C11_1 C16_1 -73.8(13) . . . . ?
C44_1 P4_1 C11_1 C16_1 174.2(12) . . . . ?
Ni1_1 P4_1 C11_1 C16_1 44.0(13) . . . . ?
C16_1 C11_1 C12_1 C13_1 -52(2) . . . . ?
P4_1 C11_1 C12_1 C13_1 -180.0(13) . . . . ?
C11_1 C12_1 C13_1 C14_1 52(2) . . . . ?
C12_1 C13_1 C14_1 C15_1 -54(2) . . . . ?
C13_1 C14_1 C15_1 C16_1 56(2) . . . . ?
C14_1 C15_1 C16_1 C11_1 -57(2) . . . . ?
C12_1 C11_1 C16_1 C15_1 55.0(19) . . . . ?
P4_1 C11_1 C16_1 C15_1 -174.5(12) . . . . ?
C9_1 P3_1 C17_1 C22_1 -49.1(13) . . . . ?
C23_1 P3_1 C17_1 C22_1 56.5(13) . . . . ?
Ni1_1 P3_1 C17_1 C22_1 -170.1(10) . . . . ?
C9_1 P3_1 C17_1 C18_1 72.8(12) . . . . ?
C23_1 P3_1 C17_1 C18_1 178.4(11) . . . . ?
Ni1_1 P3_1 C17_1 C18_1 -48.1(12) . . . . ?
C22_1 C17_1 C18_1 C19_1 -60.4(16) . . . . ?
P3_1 C17_1 C18_1 C19_1 173.6(11) . . . . ?
C17_1 C18_1 C19_1 C20_1 58.8(18) . . . . ?
C18_1 C19_1 C20_1 C21_1 -57(2) . . . . ?
C19_1 C20_1 C21_1 C22_1 57(2) . . . . ?
C18_1 C17_1 C22_1 C21_1 60.9(16) . . . . ?
P3_1 C17_1 C22_1 C21_1 -174.9(11) . . . . ?
C20_1 C21_1 C22_1 C17_1 -61.0(18) . . . . ?
C17_1 P3_1 C23_1 C28_1 172.8(10) . . . . ?
C9_1 P3_1 C23_1 C28_1 -76.4(12) . . . . ?
Ni1_1 P3_1 C23_1 C28_1 44.4(12) . . . . ?
C17_1 P3_1 C23_1 C24_1 47.2(12) . . . . ?
C9_1 P3_1 C23_1 C24_1 158.0(11) . . . . ?
Ni1_1 P3_1 C23_1 C24_1 -81.3(12) . . . . ?
C28_1 C23_1 C24_1 C25_1 60.2(17) . . . . ?
P3_1 C23_1 C24_1 C25_1 -174.8(11) . . . . ?
C23_1 C24_1 C25_1 C26_1 -56.9(19) . . . . ?
C24_1 C25_1 C26_1 C27_1 57(2) . . . . ?
C25_1 C26_1 C27_1 C28_1 -55(2) . . . . ?
C24_1 C23_1 C28_1 C27_1 -60.8(17) . . . . ?
P3_1 C23_1 C28_1 C27_1 172.9(11) . . . . ?
C26_1 C27_1 C28_1 C23_1 57.1(19) . . . . ?
O7_1 B6_1 C29_1 C30_1 -154.5(16) . . . . ?
O8_1 B6_1 C29_1 C30_1 30(3) . . . . ?
O7_1 B6_1 C29_1 S5_1 13(2) . . . . ?
O8_1 B6_1 C29_1 S5_1 -162.3(13) . . . . ?
C32_1 S5_1 C29_1 C30_1 -0.9(11) . . . . ?
C32_1 S5_1 C29_1 B6_1 -170.7(12) . . . . ?
B6_1 C29_1 C30_1 C31_1 170.3(15) . . . . ?
S5_1 C29_1 C30_1 C31_1 2.4(15) . . . . ?
B6_1 C29_1 C30_1 Ni1_1 -9(2) . . . . ?
S5_1 C29_1 C30_1 Ni1_1 -177.2(7) . . . . ?
C29_1 C30_1 C31_1 C32_1 -3.2(18) . . . . ?
Ni1_1 C30_1 C31_1 C32_1 176.4(10) . . . . ?
C30_1 C31_1 C32_1 S5_1 2.5(15) . . . . ?
C29_1 S5_1 C32_1 C31_1 -0.9(11) . . . . ?
B6_1 O7_1 C33_1 C42_1 154(2) . . . . ?
B6_1 O7_1 C33_1 C38_1 -153(2) . . . . ?
B6_1 O7_1 C33_1 C34_1 -8(2) . . . . ?
B6_1 O7_1 C33_1 C39_1 22(2) . . . . ?
B6_1 O7_1 C33_1 C43_1 -94(2) . . . . ?
B6_1 O7_1 C33_1 C37_1 97.7(18) . . . . ?
C11_1 P4_1 C44_1 C45_1 -164.5(13) . . . . ?
C10_1 P4_1 C44_1 C45_1 85.2(14) . . . . ?
Ni1_1 P4_1 C44_1 C45_1 -37.0(15) . . . . ?
C11_1 P4_1 C44_1 C52_1 85.9(19) . . . . ?
C10_1 P4_1 C44_1 C52_1 -24.4(19) . . . . ?
Ni1_1 P4_1 C44_1 C52_1 -146.6(17) . . . . ?
C11_1 P4_1 C44_1 C49_1 -50.8(16) . . . . ?
C10_1 P4_1 C44_1 C49_1 -161.1(15) . . . . ?
Ni1_1 P4_1 C44_1 C49_1 76.7(15) . . . . ?
C52_1 C44_1 C45_1 C46_1 -64(2) . . . . ?
C49_1 C44_1 C45_1 C46_1 58(2) . . . . ?
P4_1 C44_1 C45_1 C46_1 178.8(14) . . . . ?
C44_1 C45_1 C46_1 C50_1 58(3) . . . . ?
C44_1 C45_1 C46_1 C47_1 -60(3) . . . . ?
Cl55_1 C53_1 Cl54_1 C51_1 128(4) . . . . ?
Cl54_1 C53_1 Cl55_1 C48_1 169(2) . . . 1_455 ?
C45_1 C46_1 C50_1 C51_1 -53(4) . . . . ?
C46_1 C50_1 C51_1 C52_1 63(5) . . . . ?
C46_1 C50_1 C51_1 Cl54_1 150(3) . . . . ?
C50_1 C51_1 C52_1 C44_1 -71(4) . . . . ?
Cl54_1 C51_1 C52_1 C44_1 -179(2) . . . . ?
C45_1 C44_1 C52_1 C51_1 69(3) . . . . ?
P4_1 C44_1 C52_1 C51_1 -175(2) . . . . ?
B6_1 O8_1 C34_1 C35_1 -150(2) . . . . ?
B6_1 O8_1 C34_1 C33_1 -18(3) . . . . ?
B6_1 O8_1 C34_1 C36_1 90(3) . . . . ?
O7_1 C33_1 C34_1 O8_1 16(3) . . . . ?
C38_1 C33_1 C34_1 O8_1 154(2) . . . . ?
C37_1 C33_1 C34_1 O8_1 -85(2) . . . . ?
O7_1 C33_1 C34_1 C35_1 140(3) . . . . ?
C38_1 C33_1 C34_1 C35_1 -82(4) . . . . ?
C37_1 C33_1 C34_1 C35_1 39(4) . . . . ?
O7_1 C33_1 C34_1 C36_1 -98(2) . . . . ?
C38_1 C33_1 C34_1 C36_1 41(4) . . . . ?
C37_1 C33_1 C34_1 C36_1 162(2) . . . . ?
C45_1 C46_1 C47_1 C48_1 56(3) . . . . ?
C46_1 C47_1 C48_1 C49_1 -57(4) . . . . ?
C46_1 C47_1 C48_1 Cl55_1 -155(2) . . . 1_655 ?
C47_1 C48_1 C49_1 C44_1 59(4) . . . . ?
Cl55_1 C48_1 C49_1 C44_1 173.5(18) 1_655 . . . ?
C45_1 C44_1 C49_1 C48_1 -57(2) . . . . ?
P4_1 C44_1 C49_1 C48_1 -175.1(18) . . . . ?
O7_1 C33_1 C39_1 C41_1 90(3) . . . . ?
C42_1 C33_1 C39_1 C41_1 -39(4) . . . . ?
C43_1 C33_1 C39_1 C41_1 -164(3) . . . . ?
O7_1 C33_1 C39_1 O8_1 -29(3) . . . . ?
C42_1 C33_1 C39_1 O8_1 -159(2) . . . . ?
C43_1 C33_1 C39_1 O8_1 76(3) . . . . ?
O7_1 C33_1 C39_1 C40_1 -138(3) . . . . ?
C42_1 C33_1 C39_1 C40_1 92(4) . . . . ?
C43_1 C33_1 C39_1 C40_1 -33(4) . . . . ?
B6_1 O8_1 C39_1 C41_1 -94(3) . . . . ?
B6_1 O8_1 C39_1 C33_1 28(3) . . . . ?
B6_1 O8_1 C39_1 C40_1 147(3) . . . . ?

_refine_diff_density_max         0.666
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.092

####################################################################### 
# 
# 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_shelxl_CCDC2
_audit_block_doi                 10.5517/ccdc.csd.cc1nb1np
_database_code_depnum_ccdc_archive 'CCDC 1529002'
_audit_update_record             
;
2017-01-23 deposited with the CCDC.
2018-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H104 Ni2 O2 P4 S2'
_chemical_formula_weight         1354.98

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   48.534(8)
_cell_length_b                   12.095(2)
_cell_length_c                   26.019(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.276(4)
_cell_angle_gamma                90
_cell_volume                     14328(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    4899
_cell_measurement_theta_min      3.18
_cell_measurement_theta_max      27.49

_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_F_000             5792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.717
_shelx_estimated_absorpt_T_min   0.876
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            91670
_diffrn_reflns_av_unetI/netI     0.0963
_diffrn_reflns_av_R_equivalents  0.1085
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.136
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             16364
_reflns_number_gt                9677
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+105.4429P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16364
_refine_ls_number_parameters     792
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1460
_refine_ls_R_factor_gt           0.0619
_refine_ls_wR_factor_ref         0.1335
_refine_ls_wR_factor_gt          0.0973
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.122
_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
Ni69 Ni 0.36936(2) 1.13759(5) -0.14996(2) 0.01860(13) Uani 1 1 d . . . . .
Ni70 Ni 0.34557(2) 0.76732(4) 0.05965(2) 0.01669(13) Uani 1 1 d . . . . .
S75 S 0.40329(3) 1.36945(10) -0.19441(5) 0.0279(3) Uani 1 1 d . . . . .
S76 S 0.29896(2) 0.69236(10) -0.07574(4) 0.0224(2) Uani 1 1 d . . . . .
P71 P 0.38527(2) 0.79037(9) 0.12861(4) 0.0180(2) Uani 1 1 d . . . . .
P72 P 0.31943(2) 0.81550(9) 0.10745(4) 0.0170(2) Uani 1 1 d . . . . .
P73 P 0.37680(2) 0.97402(10) -0.11764(5) 0.0202(2) Uani 1 1 d . . . . .
P74 P 0.33127(2) 1.15553(9) -0.12607(4) 0.0180(2) Uani 1 1 d . . . . .
O79 O 0.0153(4) 0.7052(13) 0.1509(9) 0.332(11) Uani 1 1 d . . . . .
C1 C 0.35393(9) 0.9526(4) -0.07467(18) 0.0222(10) Uani 1 1 d . . . . .
H1A H 0.348578 0.873471 -0.075480 0.027 Uiso 1 1 calc R U . . .
H1B H 0.365396 0.972526 -0.036281 0.027 Uiso 1 1 calc R U . . .
C2 C 0.32575(9) 1.0229(3) -0.09475(18) 0.0205(9) Uani 1 1 d . . . . .
H2A H 0.319225 1.038806 -0.063441 0.025 Uiso 1 1 calc R U . . .
H2B H 0.310032 0.980066 -0.122105 0.025 Uiso 1 1 calc R U . . .
C3 C 0.33563(10) 0.8683(4) -0.20644(18) 0.0293(11) Uani 1 1 d . . . . .
H3A H 0.332471 0.942005 -0.224069 0.035 Uiso 1 1 calc R U . . .
H3B H 0.322471 0.861844 -0.184813 0.035 Uiso 1 1 calc R U . . .
C4 C 0.32765(11) 0.7790(4) -0.25079(19) 0.0332(12) Uani 1 1 d . . . . .
H4A H 0.328403 0.705590 -0.233488 0.040 Uiso 1 1 calc R U . . .
H4B H 0.307319 0.791209 -0.276148 0.040 Uiso 1 1 calc R U . . .
C5 C 0.34830(12) 0.7798(4) -0.2828(2) 0.0414(14) Uani 1 1 d . . . . .
H5A H 0.346289 0.850541 -0.302933 0.050 Uiso 1 1 calc R U . . .
H5B H 0.343113 0.718976 -0.309945 0.050 Uiso 1 1 calc R U . . .
C6 C 0.37971(13) 0.7660(5) -0.2447(2) 0.0505(16) Uani 1 1 d . . . . .
H6A H 0.393011 0.768569 -0.266142 0.061 Uiso 1 1 calc R U . . .
H6B H 0.381991 0.692828 -0.226581 0.061 Uiso 1 1 calc R U . . .
C7 C 0.38835(11) 0.8574(5) -0.2008(2) 0.0430(14) Uani 1 1 d . . . . .
H7A H 0.408685 0.844682 -0.175545 0.052 Uiso 1 1 calc R U . . .
H7B H 0.387755 0.930055 -0.218667 0.052 Uiso 1 1 calc R U . . .
C8 C 0.36746(9) 0.8590(4) -0.16807(17) 0.0221(10) Uani 1 1 d . . . . .
H8 H 0.369760 0.787745 -0.147523 0.026 Uiso 1 1 calc R U . . .
C9 C 0.45087(10) 0.8116(4) -0.0081(2) 0.0360(12) Uani 1 1 d . . . . .
H9A H 0.452334 0.741123 0.012028 0.043 Uiso 1 1 calc R U . . .
H9B H 0.462655 0.804265 -0.032264 0.043 Uiso 1 1 calc R U . . .
C10 C 0.41867(10) 0.8324(4) -0.0433(2) 0.0307(11) Uani 1 1 d . . . . .
H10A H 0.411887 0.773281 -0.071157 0.037 Uiso 1 1 calc R U . . .
H10B H 0.406435 0.829500 -0.019782 0.037 Uiso 1 1 calc R U . . .
C11 C 0.41465(9) 0.9445(4) -0.07191(18) 0.0240(10) Uani 1 1 d . . . . .
H11 H 0.427023 0.942877 -0.095661 0.029 Uiso 1 1 calc R U . . .
C12 C 0.42698(10) 1.0375(4) -0.0301(2) 0.0313(11) Uani 1 1 d . . . . .
H12A H 0.425214 1.108920 -0.049545 0.038 Uiso 1 1 calc R U . . .
H12B H 0.415407 1.042412 -0.005445 0.038 Uiso 1 1 calc R U . . .
C13 C 0.45925(10) 1.0157(4) 0.0038(2) 0.0379(13) Uani 1 1 d . . . . .
H13A H 0.471033 1.017815 -0.020577 0.045 Uiso 1 1 calc R U . . .
H13B H 0.466515 1.074951 0.031447 0.045 Uiso 1 1 calc R U . . .
C14 C 0.46345(10) 0.9041(4) 0.0326(2) 0.0363(13) Uani 1 1 d . . . . .
H14A H 0.484652 0.890891 0.052058 0.044 Uiso 1 1 calc R U . . .
H14B H 0.453574 0.904860 0.060131 0.044 Uiso 1 1 calc R U . . .
C15 C 0.28359(9) 1.1050(4) -0.22241(18) 0.0232(10) Uani 1 1 d . . . . .
H15A H 0.284942 1.028561 -0.208148 0.028 Uiso 1 1 calc R U . . .
H15B H 0.296526 1.110686 -0.244524 0.028 Uiso 1 1 calc R U . . .
C16 C 0.29405(9) 1.1865(3) -0.17424(16) 0.0175(9) Uani 1 1 d . . . . .
H16 H 0.280228 1.180272 -0.153450 0.021 Uiso 1 1 calc R U . . .
C17 C 0.25168(9) 1.1296(4) -0.25890(18) 0.0234(10) Uani 1 1 d . . . . .
H17A H 0.245738 1.077937 -0.290375 0.028 Uiso 1 1 calc R U . . .
H17B H 0.238550 1.117237 -0.237606 0.028 Uiso 1 1 calc R U . . .
C18 C 0.24816(9) 1.2483(4) -0.28009(17) 0.0246(10) Uani 1 1 d . . . . .
H18A H 0.258779 1.257267 -0.306167 0.029 Uiso 1 1 calc R U . . .
H18B H 0.227105 1.263585 -0.300027 0.029 Uiso 1 1 calc R U . . .
C19 C 0.25993(10) 1.3306(4) -0.23382(18) 0.0276(11) Uani 1 1 d . . . . .
H19A H 0.247097 1.330532 -0.211400 0.033 Uiso 1 1 calc R U . . .
H19B H 0.259335 1.405576 -0.249398 0.033 Uiso 1 1 calc R U . . .
C20 C 0.29156(9) 1.3042(3) -0.19689(18) 0.0213(9) Uani 1 1 d . . . . .
H20A H 0.304838 1.312620 -0.218177 0.026 Uiso 1 1 calc R U . . .
H20B H 0.297829 1.357347 -0.166074 0.026 Uiso 1 1 calc R U . . .
C21 C 0.33701(8) 1.2622(4) -0.07232(16) 0.0178(9) Uani 1 1 d . . . . .
H21 H 0.339881 1.334018 -0.088808 0.021 Uiso 1 1 calc R U . . .
C22 C 0.36553(9) 1.2391(4) -0.02410(16) 0.0212(10) Uani 1 1 d . . . . .
H22A H 0.363860 1.167390 -0.007063 0.025 Uiso 1 1 calc R U . . .
H22B H 0.382169 1.234072 -0.037738 0.025 Uiso 1 1 calc R U . . .
C23 C 0.31789(10) 1.3680(4) -0.00773(17) 0.0247(10) Uani 1 1 d . . . . .
H23A H 0.301348 1.373209 0.006150 0.030 Uiso 1 1 calc R U . . .
H23B H 0.319759 1.440204 -0.024136 0.030 Uiso 1 1 calc R U . . .
C24 C 0.31124(9) 1.2788(4) -0.05151(17) 0.0202(9) Uani 1 1 d . . . . .
H24A H 0.293458 1.299742 -0.082633 0.024 Uiso 1 1 calc R U . . .
H24B H 0.307119 1.208329 -0.036245 0.024 Uiso 1 1 calc R U . . .
C25 C 0.37150(10) 1.3311(4) 0.01881(18) 0.0281(11) Uani 1 1 d . . . . .
H25A H 0.389698 1.313928 0.049808 0.034 Uiso 1 1 calc R U . . .
H25B H 0.374542 1.401805 0.002362 0.034 Uiso 1 1 calc R U . . .
C26 C 0.34617(10) 1.3436(4) 0.03997(18) 0.0271(11) Uani 1 1 d . . . . .
H26A H 0.350359 1.404743 0.066899 0.033 Uiso 1 1 calc R U . . .
H26B H 0.343842 1.274721 0.058592 0.033 Uiso 1 1 calc R U . . .
C27 C 0.43411(10) 1.2877(4) -0.19037(17) 0.0260(10) Uani 1 1 d . . . . .
C28 C 0.45971(11) 1.3189(5) -0.1998(2) 0.0346(12) Uani 1 1 d . . . . .
H28 H 0.462185 1.392304 -0.210380 0.042 Uiso 1 1 calc R U . . .
C29 C 0.48131(10) 1.2403(5) -0.1932(2) 0.0410(14) Uani 1 1 d . . . . .
H29 H 0.498838 1.260211 -0.199429 0.049 Uiso 1 1 calc R U . . .
C30 C 0.47789(10) 1.1335(5) -0.1778(2) 0.0390(13) Uani 1 1 d . . . . .
H30 H 0.493023 1.080880 -0.173796 0.047 Uiso 1 1 calc R U . . .
C31 C 0.45266(10) 1.1020(4) -0.16810(18) 0.0288(11) Uani 1 1 d . . . . .
H31 H 0.450672 1.028359 -0.157183 0.035 Uiso 1 1 calc R U . . .
C32 C 0.43036(9) 1.1778(4) -0.17432(16) 0.0228(10) Uani 1 1 d . . . . .
C33 C 0.38584(10) 1.2593(4) -0.17558(18) 0.0251(10) Uani 1 1 d . . . . .
C34 C 0.40240(9) 1.1683(4) -0.16698(17) 0.0224(10) Uani 1 1 d . . . . .
C35 C 0.32249(9) 0.7281(4) -0.01137(16) 0.0194(9) Uani 1 1 d . . . . .
C36 C 0.35020(9) 0.6988(3) -0.00203(16) 0.0189(9) Uani 1 1 d . . . . .
C37 C 0.35479(9) 0.6416(3) -0.04719(17) 0.0180(9) Uani 1 1 d . . . . .
C38 C 0.32799(9) 0.6310(4) -0.09175(17) 0.0208(9) Uani 1 1 d . . . . .
C39 C 0.32634(10) 0.5770(4) -0.14023(18) 0.0246(10) Uani 1 1 d . . . . .
H39 H 0.308224 0.572132 -0.169919 0.030 Uiso 1 1 calc R U . . .
C40 C 0.35142(10) 0.5312(4) -0.14404(19) 0.0273(11) Uani 1 1 d . . . . .
H40 H 0.350660 0.493780 -0.176616 0.033 Uiso 1 1 calc R U . . .
C41 C 0.37799(10) 0.5390(4) -0.10055(19) 0.0270(11) Uani 1 1 d . . . . .
H41 H 0.395117 0.506245 -0.103751 0.032 Uiso 1 1 calc R U . . .
C42 C 0.37984(9) 0.5937(3) -0.05279(18) 0.0208(9) Uani 1 1 d . . . . .
H42 H 0.398181 0.598756 -0.023681 0.025 Uiso 1 1 calc R U . . .
C43 C 0.43607(9) 0.9225(4) 0.17884(19) 0.0257(10) Uani 1 1 d . . . . .
H43A H 0.430958 0.922035 0.212515 0.031 Uiso 1 1 calc R U . . .
H43B H 0.448584 0.857175 0.180033 0.031 Uiso 1 1 calc R U . . .
C44 C 0.40780(9) 0.9137(3) 0.12858(17) 0.0205(9) Uani 1 1 d . . . . .
H44 H 0.413764 0.908483 0.095529 0.025 Uiso 1 1 calc R U . . .
C45 C 0.45334(10) 1.0274(4) 0.1777(2) 0.0287(11) Uani 1 1 d . . . . .
H45A H 0.460303 1.024336 0.146215 0.034 Uiso 1 1 calc R U . . .
H45B H 0.470765 1.031718 0.211664 0.034 Uiso 1 1 calc R U . . .
C46 C 0.38943(9) 1.0194(4) 0.12261(19) 0.0248(10) Uani 1 1 d . . . . .
H46A H 0.372370 1.015572 0.088057 0.030 Uiso 1 1 calc R U . . .
H46B H 0.381812 1.023530 0.153272 0.030 Uiso 1 1 calc R U . . .
C47 C 0.43440(10) 1.1303(4) 0.1730(2) 0.0331(12) Uani 1 1 d . . . . .
H47A H 0.428794 1.136902 0.206035 0.040 Uiso 1 1 calc R U . . .
H47B H 0.445832 1.196909 0.170919 0.040 Uiso 1 1 calc R U . . .
C48 C 0.40689(10) 1.1239(4) 0.1223(2) 0.0340(12) Uani 1 1 d . . . . .
H48A H 0.412496 1.124506 0.089179 0.041 Uiso 1 1 calc R U . . .
H48B H 0.394458 1.189488 0.120901 0.041 Uiso 1 1 calc R U . . .
C49 C 0.30547(9) 1.0315(3) 0.06727(18) 0.0217(10) Uani 1 1 d . . . . .
H49A H 0.322076 1.058464 0.099117 0.026 Uiso 1 1 calc R U . . .
H49B H 0.313249 1.011470 0.038011 0.026 Uiso 1 1 calc R U . . .
C50 C 0.28282(9) 1.1243(4) 0.04666(18) 0.0220(10) Uani 1 1 d . . . . .
H50A H 0.292698 1.191219 0.039550 0.026 Uiso 1 1 calc R U . . .
H50B H 0.267745 1.101472 0.011631 0.026 Uiso 1 1 calc R U . . .
C51 C 0.26801(10) 1.1520(4) 0.08752(18) 0.0231(10) Uani 1 1 d . . . . .
H51A H 0.252555 1.208167 0.071565 0.028 Uiso 1 1 calc R U . . .
H51B H 0.282628 1.183890 0.120923 0.028 Uiso 1 1 calc R U . . .
C52 C 0.25428(9) 1.0492(4) 0.10286(19) 0.0243(10) Uani 1 1 d . . . . .
H52A H 0.245557 1.068869 0.130855 0.029 Uiso 1 1 calc R U . . .
H52B H 0.238361 1.021356 0.070114 0.029 Uiso 1 1 calc R U . . .
C53 C 0.27720(9) 0.9588(4) 0.12522(17) 0.0200(9) Uani 1 1 d . . . . .
H53A H 0.267630 0.892477 0.133751 0.024 Uiso 1 1 calc R U . . .
H53B H 0.292215 0.984658 0.159680 0.024 Uiso 1 1 calc R U . . .
C54 C 0.29219(9) 0.9277(3) 0.08418(17) 0.0180(9) Uani 1 1 d . . . . .
H54 H 0.276406 0.900333 0.050473 0.022 Uiso 1 1 calc R U . . .
C55 C 0.34400(9) 0.8598(4) 0.17629(16) 0.0193(9) Uani 1 1 d . . . . .
H55A H 0.345595 0.941433 0.177358 0.023 Uiso 1 1 calc R U . . .
H55B H 0.335498 0.836652 0.204116 0.023 Uiso 1 1 calc R U . . .
C56 C 0.37466(9) 0.8090(4) 0.19001(17) 0.0210(9) Uani 1 1 d . . . . .
H56A H 0.375092 0.736293 0.207760 0.025 Uiso 1 1 calc R U . . .
H56B H 0.389233 0.857397 0.216493 0.025 Uiso 1 1 calc R U . . .
C57 C 0.43049(10) 0.6677(4) 0.1111(2) 0.0277(11) Uani 1 1 d . . . . .
H57A H 0.417443 0.656671 0.072677 0.033 Uiso 1 1 calc R U . . .
H57B H 0.441295 0.737914 0.113087 0.033 Uiso 1 1 calc R U . . .
C58 C 0.45223(10) 0.5725(4) 0.1285(2) 0.0372(13) Uani 1 1 d . . . . .
H58A H 0.466465 0.587293 0.165644 0.045 Uiso 1 1 calc R U . . .
H58B H 0.463304 0.567241 0.103008 0.045 Uiso 1 1 calc R U . . .
C59 C 0.43672(11) 0.4632(4) 0.1288(3) 0.0468(15) Uani 1 1 d . . . . .
H59A H 0.424477 0.443549 0.090774 0.056 Uiso 1 1 calc R U . . .
H59B H 0.451568 0.404227 0.143025 0.056 Uiso 1 1 calc R U . . .
C60 C 0.41749(11) 0.4694(4) 0.1638(2) 0.0423(14) Uani 1 1 d . . . . .
H60A H 0.430073 0.477740 0.202695 0.051 Uiso 1 1 calc R U . . .
H60B H 0.406365 0.399452 0.160140 0.051 Uiso 1 1 calc R U . . .
C61 C 0.39612(10) 0.5653(4) 0.1473(2) 0.0293(11) Uani 1 1 d . . . . .
H61A H 0.385013 0.569640 0.172789 0.035 Uiso 1 1 calc R U . . .
H61B H 0.381891 0.552058 0.110024 0.035 Uiso 1 1 calc R U . . .
C62 C 0.41189(9) 0.6752(4) 0.14816(18) 0.0217(10) Uani 1 1 d . . . . .
H62 H 0.425469 0.688622 0.186502 0.026 Uiso 1 1 calc R U . . .
C63 C 0.29793(9) 0.7008(3) 0.12214(17) 0.0206(9) Uani 1 1 d . . . . .
H63 H 0.289559 0.728715 0.149812 0.025 Uiso 1 1 calc R U . . .
C64 C 0.31749(11) 0.6019(4) 0.1478(2) 0.0341(12) Uani 1 1 d . . . . .
H64A H 0.333451 0.626191 0.181398 0.041 Uiso 1 1 calc R U . . .
H64B H 0.326591 0.573320 0.121819 0.041 Uiso 1 1 calc R U . . .
C65 C 0.29990(11) 0.5092(4) 0.1624(2) 0.0404(14) Uani 1 1 d . . . . .
H65A H 0.312888 0.444896 0.176813 0.049 Uiso 1 1 calc R U . . .
H65B H 0.292596 0.535253 0.191382 0.049 Uiso 1 1 calc R U . . .
C66 C 0.27384(12) 0.4737(4) 0.1121(2) 0.0391(13) Uani 1 1 d . . . . .
H66A H 0.281195 0.439801 0.084705 0.047 Uiso 1 1 calc R U . . .
H66B H 0.262096 0.417554 0.123054 0.047 Uiso 1 1 calc R U . . .
C67 C 0.25454(10) 0.5722(4) 0.0867(2) 0.0303(11) Uani 1 1 d . . . . .
H67A H 0.245526 0.601093 0.112800 0.036 Uiso 1 1 calc R U . . .
H67B H 0.238505 0.548179 0.053193 0.036 Uiso 1 1 calc R U . . .
C68 C 0.27216(10) 0.6646(4) 0.07204(18) 0.0254(10) Uani 1 1 d . . . . .
H68A H 0.279614 0.638003 0.043319 0.030 Uiso 1 1 calc R U . . .
H68B H 0.259144 0.728663 0.057149 0.030 Uiso 1 1 calc R U . . .
C78 C 0.02901(19) 0.1984(7) 0.0379(3) 0.086(3) Uani 1 1 d . . . . .
C80 C 0.0356(5) 0.8686(13) 0.1689(10) 0.289(13) Uani 1 1 d . U . . .
C81 C 0.0212(3) 0.8523(12) 0.2000(6) 0.166(6) Uani 1 1 d . U . . .
C82 C 0.0070(3) 0.7509(15) 0.1878(6) 0.195(9) Uani 1 1 d . U . . .
C83 C 0.0379(3) 0.762(2) 0.1350(6) 0.218(10) Uani 1 1 d . . . . .
C84 C 0.0389(3) 0.1774(14) -0.0344(6) 0.059(5) Uani 0.410(8) 1 d . . P A 1
C85 C 0.0464(5) 0.1090(19) 0.0543(9) 0.082(6) Uiso 0.410(8) 1 d . . P A 1
C77 C 0.0535(4) 0.0758(18) -0.0004(7) 0.046(4) Uiso 0.410(8) 1 d . . P A 1
O90 O 0.0159(2) 0.2164(8) -0.0168(4) 0.055(4) Uani 0.410(8) 1 d . . P A 1
C86 C 0.0490(3) 0.0308(12) 0.0072(6) 0.062(4) Uiso 0.590(8) 1 d . . P A 2
C87 C 0.0368(3) 0.0036(12) 0.0441(8) 0.101(5) Uani 0.590(8) 1 d . U P A 2
C88 C 0.0190(3) 0.0939(11) 0.0512(6) 0.078(4) Uani 0.590(8) 1 d . U P A 2
O89 O 0.0569(3) 0.1464(13) 0.0167(6) 0.142(5) Uiso 0.590(8) 1 d . . 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
Ni69 C34 1.844(4) . ?
Ni69 C33 1.903(5) . ?
Ni69 P73 2.1310(13) . ?
Ni69 P74 2.1557(13) . ?
Ni70 C35 1.860(4) . ?
Ni70 C36 1.887(4) . ?
Ni70 P72 2.1424(12) . ?
Ni70 P71 2.1478(12) . ?
S75 C33 1.737(5) . ?
S75 C27 1.765(5) . ?
S76 C35 1.723(4) . ?
S76 C38 1.765(4) . ?
P71 C62 1.847(4) . ?
P71 C44 1.850(4) . ?
P71 C56 1.854(4) . ?
P72 C54 1.845(4) . ?
P72 C63 1.853(4) . ?
P72 C55 1.854(4) . ?
P73 C11 1.845(4) . ?
P73 C1 1.847(4) . ?
P73 C8 1.857(4) . ?
P74 C16 1.845(4) . ?
P74 C21 1.851(4) . ?
P74 C2 1.861(4) . ?
O79 C82 1.29(2) . ?
O79 C83 1.47(2) . ?
C1 C2 1.539(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.525(6) . ?
C3 C4 1.529(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.509(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.512(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.540(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.533(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8 1.0000 . ?
C9 C14 1.516(7) . ?
C9 C10 1.534(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.526(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.535(6) . ?
C11 H11 1.0000 . ?
C12 C13 1.531(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.523(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.535(6) . ?
C15 C17 1.539(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C20 1.530(6) . ?
C16 H16 1.0000 . ?
C17 C18 1.527(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.513(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.536(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.538(5) . ?
C21 C24 1.539(5) . ?
C21 H21 1.0000 . ?
C22 C25 1.531(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.520(6) . ?
C23 C26 1.526(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.519(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.399(6) . ?
C27 C32 1.424(6) . ?
C28 C29 1.381(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.387(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(6) . ?
C31 H31 0.9500 . ?
C32 C34 1.439(6) . ?
C33 C34 1.336(6) . ?
C35 C36 1.329(6) . ?
C36 C37 1.446(6) . ?
C37 C42 1.399(6) . ?
C37 C38 1.417(6) . ?
C38 C39 1.398(6) . ?
C39 C40 1.372(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.393(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.383(6) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C45 1.526(6) . ?
C43 C44 1.537(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C46 1.535(6) . ?
C44 H44 1.0000 . ?
C45 C47 1.528(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C48 1.523(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.519(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.532(6) . ?
C49 C54 1.543(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.513(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.528(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.524(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.533(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54 1.0000 . ?
C55 C56 1.533(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.521(6) . ?
C57 C62 1.535(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.523(7) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.515(8) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.516(6) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.530(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62 1.0000 . ?
C63 C68 1.525(6) . ?
C63 C64 1.529(6) . ?
C63 H63 1.0000 . ?
C64 C65 1.534(7) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.532(7) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.518(7) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.533(6) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C78 C85 1.35(2) . ?
C78 O90 1.362(12) . ?
C78 C88 1.439(14) . ?
C78 O89 1.746(16) . ?
C80 C81 1.252(18) . ?
C80 C83 1.59(2) . ?
C81 C82 1.388(17) . ?
C84 O90 1.421(16) . ?
C84 C77 1.54(2) . ?
C85 C77 1.63(3) . ?
C86 C87 1.331(19) . ?
C86 O89 1.448(19) . ?
C87 C88 1.446(19) . ?

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
C34 Ni69 C33 41.73(19) . . ?
C34 Ni69 P73 103.83(15) . . ?
C33 Ni69 P73 145.29(15) . . ?
C34 Ni69 P74 162.44(15) . . ?
C33 Ni69 P74 121.99(15) . . ?
P73 Ni69 P74 91.42(5) . . ?
C35 Ni70 C36 41.54(17) . . ?
C35 Ni70 P72 111.84(13) . . ?
C36 Ni70 P72 151.87(13) . . ?
C35 Ni70 P71 156.94(14) . . ?
C36 Ni70 P71 115.51(13) . . ?
P72 Ni70 P71 91.15(5) . . ?
C33 S75 C27 92.3(2) . . ?
C35 S76 C38 91.2(2) . . ?
C62 P71 C44 104.55(19) . . ?
C62 P71 C56 103.34(19) . . ?
C44 P71 C56 104.1(2) . . ?
C62 P71 Ni70 118.13(15) . . ?
C44 P71 Ni70 117.61(14) . . ?
C56 P71 Ni70 107.39(14) . . ?
C54 P72 C63 103.16(19) . . ?
C54 P72 C55 104.62(19) . . ?
C63 P72 C55 103.69(19) . . ?
C54 P72 Ni70 120.73(14) . . ?
C63 P72 Ni70 113.90(14) . . ?
C55 P72 Ni70 109.11(14) . . ?
C11 P73 C1 104.8(2) . . ?
C11 P73 C8 104.8(2) . . ?
C1 P73 C8 105.8(2) . . ?
C11 P73 Ni69 115.42(15) . . ?
C1 P73 Ni69 108.29(15) . . ?
C8 P73 Ni69 116.75(15) . . ?
C16 P74 C21 103.16(18) . . ?
C16 P74 C2 102.52(19) . . ?
C21 P74 C2 106.1(2) . . ?
C16 P74 Ni69 124.06(14) . . ?
C21 P74 Ni69 111.60(13) . . ?
C2 P74 Ni69 107.90(14) . . ?
C82 O79 C83 117.6(15) . . ?
C2 C1 P73 111.5(3) . . ?
C2 C1 H1A 109.3 . . ?
P73 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
P73 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
C1 C2 P74 112.3(3) . . ?
C1 C2 H2A 109.1 . . ?
P74 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
P74 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
C8 C3 C4 112.1(4) . . ?
C8 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
C8 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C5 C4 C3 111.6(4) . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C4 C5 C6 110.4(4) . . ?
C4 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C5 C6 C7 111.1(5) . . ?
C5 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C8 C7 C6 111.0(4) . . ?
C8 C7 H7A 109.4 . . ?
C6 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C3 C8 C7 110.6(4) . . ?
C3 C8 P73 110.6(3) . . ?
C7 C8 P73 110.8(3) . . ?
C3 C8 H8 108.3 . . ?
C7 C8 H8 108.3 . . ?
P73 C8 H8 108.3 . . ?
C14 C9 C10 112.1(4) . . ?
C14 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
C14 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C9 111.6(4) . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 C12 110.7(4) . . ?
C10 C11 P73 114.7(3) . . ?
C12 C11 P73 111.8(3) . . ?
C10 C11 H11 106.4 . . ?
C12 C11 H11 106.4 . . ?
P73 C11 H11 106.4 . . ?
C13 C12 C11 110.6(4) . . ?
C13 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C12 111.8(4) . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C9 C14 C13 110.9(4) . . ?
C9 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C17 110.9(4) . . ?
C16 C15 H15A 109.5 . . ?
C17 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C17 C15 H15B 109.5 . . ?
H15A C15 H15B 108.0 . . ?
C20 C16 C15 108.9(3) . . ?
C20 C16 P74 112.2(3) . . ?
C15 C16 P74 113.2(3) . . ?
C20 C16 H16 107.4 . . ?
C15 C16 H16 107.4 . . ?
P74 C16 H16 107.4 . . ?
C18 C17 C15 111.5(4) . . ?
C18 C17 H17A 109.3 . . ?
C15 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C15 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C19 C18 C17 111.5(4) . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C18 C19 C20 112.4(4) . . ?
C18 C19 H19A 109.1 . . ?
C20 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
C16 C20 C19 111.3(3) . . ?
C16 C20 H20A 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C16 C20 H20B 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 C24 110.4(3) . . ?
C22 C21 P74 110.3(3) . . ?
C24 C21 P74 115.4(3) . . ?
C22 C21 H21 106.7 . . ?
C24 C21 H21 106.7 . . ?
P74 C21 H21 106.7 . . ?
C25 C22 C21 110.6(4) . . ?
C25 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C25 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 C26 111.7(4) . . ?
C24 C23 H23A 109.3 . . ?
C26 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C26 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 C21 111.7(3) . . ?
C23 C24 H24A 109.3 . . ?
C21 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C21 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
C26 C25 C22 111.4(4) . . ?
C26 C25 H25A 109.4 . . ?
C22 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C22 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 C23 109.7(4) . . ?
C25 C26 H26A 109.7 . . ?
C23 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
C23 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C28 C27 C32 120.9(5) . . ?
C28 C27 S75 128.7(4) . . ?
C32 C27 S75 110.4(3) . . ?
C29 C28 C27 118.4(5) . . ?
C29 C28 H28 120.8 . . ?
C27 C28 H28 120.8 . . ?
C30 C29 C28 121.2(5) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C31 120.9(5) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C32 C31 C30 120.0(5) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C27 118.6(4) . . ?
C31 C32 C34 131.8(4) . . ?
C27 C32 C34 109.6(4) . . ?
C34 C33 S75 110.8(3) . . ?
C34 C33 Ni69 66.7(3) . . ?
S75 C33 Ni69 175.6(3) . . ?
C33 C34 C32 116.9(4) . . ?
C33 C34 Ni69 71.5(3) . . ?
C32 C34 Ni69 170.7(4) . . ?
C36 C35 S76 113.5(3) . . ?
C36 C35 Ni70 70.3(2) . . ?
S76 C35 Ni70 175.9(3) . . ?
C35 C36 C37 114.2(4) . . ?
C35 C36 Ni70 68.1(3) . . ?
C37 C36 Ni70 176.7(3) . . ?
C42 C37 C38 117.5(4) . . ?
C42 C37 C36 131.8(4) . . ?
C38 C37 C36 110.6(4) . . ?
C39 C38 C37 122.0(4) . . ?
C39 C38 S76 127.5(3) . . ?
C37 C38 S76 110.5(3) . . ?
C40 C39 C38 118.6(4) . . ?
C40 C39 H39 120.7 . . ?
C38 C39 H39 120.7 . . ?
C39 C40 C41 120.6(4) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C42 C41 C40 121.1(4) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C41 C42 C37 120.2(4) . . ?
C41 C42 H42 119.9 . . ?
C37 C42 H42 119.9 . . ?
C45 C43 C44 112.0(4) . . ?
C45 C43 H43A 109.2 . . ?
C44 C43 H43A 109.2 . . ?
C45 C43 H43B 109.2 . . ?
C44 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C46 C44 C43 110.2(4) . . ?
C46 C44 P71 110.4(3) . . ?
C43 C44 P71 114.1(3) . . ?
C46 C44 H44 107.3 . . ?
C43 C44 H44 107.3 . . ?
P71 C44 H44 107.3 . . ?
C43 C45 C47 111.1(4) . . ?
C43 C45 H45A 109.4 . . ?
C47 C45 H45A 109.4 . . ?
C43 C45 H45B 109.4 . . ?
C47 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C48 C46 C44 112.8(4) . . ?
C48 C46 H46A 109.0 . . ?
C44 C46 H46A 109.0 . . ?
C48 C46 H46B 109.0 . . ?
C44 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?
C48 C47 C45 110.5(4) . . ?
C48 C47 H47A 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 108.1 . . ?
C47 C48 C46 111.2(4) . . ?
C47 C48 H48A 109.4 . . ?
C46 C48 H48A 109.4 . . ?
C47 C48 H48B 109.4 . . ?
C46 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
C50 C49 C54 112.1(3) . . ?
C50 C49 H49A 109.2 . . ?
C54 C49 H49A 109.2 . . ?
C50 C49 H49B 109.2 . . ?
C54 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
C51 C50 C49 112.0(4) . . ?
C51 C50 H50A 109.2 . . ?
C49 C50 H50A 109.2 . . ?
C51 C50 H50B 109.2 . . ?
C49 C50 H50B 109.2 . . ?
H50A C50 H50B 107.9 . . ?
C50 C51 C52 111.1(4) . . ?
C50 C51 H51A 109.4 . . ?
C52 C51 H51A 109.4 . . ?
C50 C51 H51B 109.4 . . ?
C52 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C53 C52 C51 110.9(3) . . ?
C53 C52 H52A 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 108.0 . . ?
C52 C53 C54 111.7(3) . . ?
C52 C53 H53A 109.3 . . ?
C54 C53 H53A 109.3 . . ?
C52 C53 H53B 109.3 . . ?
C54 C53 H53B 109.3 . . ?
H53A C53 H53B 107.9 . . ?
C53 C54 C49 110.2(3) . . ?
C53 C54 P72 114.3(3) . . ?
C49 C54 P72 111.7(3) . . ?
C53 C54 H54 106.7 . . ?
C49 C54 H54 106.7 . . ?
P72 C54 H54 106.7 . . ?
C56 C55 P72 110.9(3) . . ?
C56 C55 H55A 109.5 . . ?
P72 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
P72 C55 H55B 109.5 . . ?
H55A C55 H55B 108.0 . . ?
C55 C56 P71 112.6(3) . . ?
C55 C56 H56A 109.1 . . ?
P71 C56 H56A 109.1 . . ?
C55 C56 H56B 109.1 . . ?
P71 C56 H56B 109.1 . . ?
H56A C56 H56B 107.8 . . ?
C58 C57 C62 110.9(4) . . ?
C58 C57 H57A 109.5 . . ?
C62 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C62 C57 H57B 109.5 . . ?
H57A C57 H57B 108.1 . . ?
C57 C58 C59 111.4(4) . . ?
C57 C58 H58A 109.3 . . ?
C59 C58 H58A 109.3 . . ?
C57 C58 H58B 109.3 . . ?
C59 C58 H58B 109.3 . . ?
H58A C58 H58B 108.0 . . ?
C60 C59 C58 111.6(4) . . ?
C60 C59 H59A 109.3 . . ?
C58 C59 H59A 109.3 . . ?
C60 C59 H59B 109.3 . . ?
C58 C59 H59B 109.3 . . ?
H59A C59 H59B 108.0 . . ?
C59 C60 C61 111.8(5) . . ?
C59 C60 H60A 109.3 . . ?
C61 C60 H60A 109.3 . . ?
C59 C60 H60B 109.3 . . ?
C61 C60 H60B 109.3 . . ?
H60A C60 H60B 107.9 . . ?
C60 C61 C62 111.8(4) . . ?
C60 C61 H61A 109.3 . . ?
C62 C61 H61A 109.3 . . ?
C60 C61 H61B 109.3 . . ?
C62 C61 H61B 109.3 . . ?
H61A C61 H61B 107.9 . . ?
C61 C62 C57 109.9(4) . . ?
C61 C62 P71 110.6(3) . . ?
C57 C62 P71 112.3(3) . . ?
C61 C62 H62 108.0 . . ?
C57 C62 H62 108.0 . . ?
P71 C62 H62 108.0 . . ?
C68 C63 C64 110.5(4) . . ?
C68 C63 P72 113.1(3) . . ?
C64 C63 P72 111.5(3) . . ?
C68 C63 H63 107.1 . . ?
C64 C63 H63 107.1 . . ?
P72 C63 H63 107.1 . . ?
C63 C64 C65 111.4(4) . . ?
C63 C64 H64A 109.3 . . ?
C65 C64 H64A 109.3 . . ?
C63 C64 H64B 109.3 . . ?
C65 C64 H64B 109.3 . . ?
H64A C64 H64B 108.0 . . ?
C66 C65 C64 111.1(4) . . ?
C66 C65 H65A 109.4 . . ?
C64 C65 H65A 109.4 . . ?
C66 C65 H65B 109.4 . . ?
C64 C65 H65B 109.4 . . ?
H65A C65 H65B 108.0 . . ?
C67 C66 C65 110.7(4) . . ?
C67 C66 H66A 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 108.1 . . ?
C66 C67 C68 111.5(4) . . ?
C66 C67 H67A 109.3 . . ?
C68 C67 H67A 109.3 . . ?
C66 C67 H67B 109.3 . . ?
C68 C67 H67B 109.3 . . ?
H67A C67 H67B 108.0 . . ?
C63 C68 C67 111.1(4) . . ?
C63 C68 H68A 109.4 . . ?
C67 C68 H68A 109.4 . . ?
C63 C68 H68B 109.4 . . ?
C67 C68 H68B 109.4 . . ?
H68A C68 H68B 108.0 . . ?
C85 C78 O90 118.2(12) . . ?
C88 C78 O89 97.1(9) . . ?
C81 C80 C83 113.1(14) . . ?
C80 C81 C82 109.6(15) . . ?
O79 C82 C81 106.9(14) . . ?
O79 C83 C80 91.3(10) . . ?
O90 C84 C77 109.8(12) . . ?
C78 C85 C77 102.8(16) . . ?
C84 C77 C85 96.3(14) . . ?
C78 O90 C84 98.6(9) . . ?
C87 C86 O89 105.8(13) . . ?
C86 C87 C88 110.0(13) . . ?
C78 C88 C87 111.5(11) . . ?
C86 O89 C78 102.4(10) . . ?

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
C11 P73 C1 C2 153.0(3) . . . . ?
C8 P73 C1 C2 -96.6(3) . . . . ?
Ni69 P73 C1 C2 29.2(3) . . . . ?
P73 C1 C2 P74 -31.6(4) . . . . ?
C16 P74 C2 C1 153.1(3) . . . . ?
C21 P74 C2 C1 -99.0(3) . . . . ?
Ni69 P74 C2 C1 20.7(3) . . . . ?
C8 C3 C4 C5 -55.1(5) . . . . ?
C3 C4 C5 C6 56.6(6) . . . . ?
C4 C5 C6 C7 -57.7(6) . . . . ?
C5 C6 C7 C8 56.9(6) . . . . ?
C4 C3 C8 C7 53.4(5) . . . . ?
C4 C3 C8 P73 176.5(3) . . . . ?
C6 C7 C8 C3 -54.1(6) . . . . ?
C6 C7 C8 P73 -177.1(4) . . . . ?
C11 P73 C8 C3 175.9(3) . . . . ?
C1 P73 C8 C3 65.5(4) . . . . ?
Ni69 P73 C8 C3 -55.0(3) . . . . ?
C11 P73 C8 C7 -61.1(4) . . . . ?
C1 P73 C8 C7 -171.5(3) . . . . ?
Ni69 P73 C8 C7 68.0(4) . . . . ?
C14 C9 C10 C11 54.4(6) . . . . ?
C9 C10 C11 C12 -55.0(5) . . . . ?
C9 C10 C11 P73 177.5(3) . . . . ?
C1 P73 C11 C10 53.3(4) . . . . ?
C8 P73 C11 C10 -57.8(4) . . . . ?
Ni69 P73 C11 C10 172.4(3) . . . . ?
C1 P73 C11 C12 -73.6(4) . . . . ?
C8 P73 C11 C12 175.2(3) . . . . ?
Ni69 P73 C11 C12 45.4(4) . . . . ?
C10 C11 C12 C13 56.0(5) . . . . ?
P73 C11 C12 C13 -174.9(3) . . . . ?
C11 C12 C13 C14 -56.6(6) . . . . ?
C10 C9 C14 C13 -54.0(6) . . . . ?
C12 C13 C14 C9 55.4(6) . . . . ?
C17 C15 C16 C20 -58.6(5) . . . . ?
C17 C15 C16 P74 175.9(3) . . . . ?
C21 P74 C16 C20 58.4(3) . . . . ?
C2 P74 C16 C20 168.4(3) . . . . ?
Ni69 P74 C16 C20 -69.5(3) . . . . ?
C21 P74 C16 C15 -177.9(3) . . . . ?
C2 P74 C16 C15 -67.9(3) . . . . ?
Ni69 P74 C16 C15 54.1(3) . . . . ?
C16 C15 C17 C18 56.8(5) . . . . ?
C15 C17 C18 C19 -53.0(5) . . . . ?
C17 C18 C19 C20 52.5(5) . . . . ?
C15 C16 C20 C19 57.8(5) . . . . ?
P74 C16 C20 C19 -176.2(3) . . . . ?
C18 C19 C20 C16 -55.6(5) . . . . ?
C16 P74 C21 C22 172.1(3) . . . . ?
C2 P74 C21 C22 64.7(3) . . . . ?
Ni69 P74 C21 C22 -52.5(3) . . . . ?
C16 P74 C21 C24 46.2(3) . . . . ?
C2 P74 C21 C24 -61.2(3) . . . . ?
Ni69 P74 C21 C24 -178.5(3) . . . . ?
C24 C21 C22 C25 -55.0(5) . . . . ?
P74 C21 C22 C25 176.3(3) . . . . ?
C26 C23 C24 C21 -55.6(5) . . . . ?
C22 C21 C24 C23 54.3(5) . . . . ?
P74 C21 C24 C23 -179.8(3) . . . . ?
C21 C22 C25 C26 57.9(5) . . . . ?
C22 C25 C26 C23 -58.0(5) . . . . ?
C24 C23 C26 C25 56.8(5) . . . . ?
C33 S75 C27 C28 -179.3(4) . . . . ?
C33 S75 C27 C32 -0.3(3) . . . . ?
C32 C27 C28 C29 0.1(7) . . . . ?
S75 C27 C28 C29 179.0(4) . . . . ?
C27 C28 C29 C30 0.0(7) . . . . ?
C28 C29 C30 C31 -0.4(8) . . . . ?
C29 C30 C31 C32 0.6(7) . . . . ?
C30 C31 C32 C27 -0.4(6) . . . . ?
C30 C31 C32 C34 -179.7(4) . . . . ?
C28 C27 C32 C31 0.1(6) . . . . ?
S75 C27 C32 C31 -179.0(3) . . . . ?
C28 C27 C32 C34 179.5(4) . . . . ?
S75 C27 C32 C34 0.5(4) . . . . ?
C27 S75 C33 C34 0.1(4) . . . . ?
S75 C33 C34 C32 0.2(5) . . . . ?
Ni69 C33 C34 C32 -175.7(4) . . . . ?
S75 C33 C34 Ni69 176.0(3) . . . . ?
C31 C32 C34 C33 178.9(4) . . . . ?
C27 C32 C34 C33 -0.5(5) . . . . ?
P73 Ni69 C34 C33 -174.8(2) . . . . ?
P74 Ni69 C34 C33 -25.2(6) . . . . ?
C38 S76 C35 C36 1.0(4) . . . . ?
P72 Ni70 C35 C36 -168.6(2) . . . . ?
P71 Ni70 C35 C36 6.7(5) . . . . ?
S76 C35 C36 C37 -1.0(5) . . . . ?
Ni70 C35 C36 C37 177.5(4) . . . . ?
S76 C35 C36 Ni70 -178.5(3) . . . . ?
P72 Ni70 C36 C35 22.9(4) . . . . ?
P71 Ni70 C36 C35 -177.1(2) . . . . ?
C35 C36 C37 C42 -176.7(4) . . . . ?
C35 C36 C37 C38 0.4(5) . . . . ?
C42 C37 C38 C39 -1.3(6) . . . . ?
C36 C37 C38 C39 -178.9(4) . . . . ?
C42 C37 C38 S76 177.9(3) . . . . ?
C36 C37 C38 S76 0.3(4) . . . . ?
C35 S76 C38 C39 178.4(4) . . . . ?
C35 S76 C38 C37 -0.7(3) . . . . ?
C37 C38 C39 C40 1.3(7) . . . . ?
S76 C38 C39 C40 -177.8(3) . . . . ?
C38 C39 C40 C41 -0.4(7) . . . . ?
C39 C40 C41 C42 -0.5(7) . . . . ?
C40 C41 C42 C37 0.6(7) . . . . ?
C38 C37 C42 C41 0.3(6) . . . . ?
C36 C37 C42 C41 177.3(4) . . . . ?
C45 C43 C44 C46 -53.3(5) . . . . ?
C45 C43 C44 P71 -178.2(3) . . . . ?
C62 P71 C44 C46 -170.3(3) . . . . ?
C56 P71 C44 C46 -62.2(3) . . . . ?
Ni70 P71 C44 C46 56.4(3) . . . . ?
C62 P71 C44 C43 -45.6(4) . . . . ?
C56 P71 C44 C43 62.5(4) . . . . ?
Ni70 P71 C44 C43 -178.9(3) . . . . ?
C44 C43 C45 C47 56.1(5) . . . . ?
C43 C44 C46 C48 53.0(5) . . . . ?
P71 C44 C46 C48 -180.0(3) . . . . ?
C43 C45 C47 C48 -57.0(5) . . . . ?
C45 C47 C48 C46 56.4(6) . . . . ?
C44 C46 C48 C47 -55.3(5) . . . . ?
C54 C49 C50 C51 53.7(5) . . . . ?
C49 C50 C51 C52 -54.9(5) . . . . ?
C50 C51 C52 C53 56.5(5) . . . . ?
C51 C52 C53 C54 -57.2(5) . . . . ?
C52 C53 C54 C49 55.1(5) . . . . ?
C52 C53 C54 P72 -178.2(3) . . . . ?
C50 C49 C54 C53 -53.1(5) . . . . ?
C50 C49 C54 P72 178.7(3) . . . . ?
C63 P72 C54 C53 56.4(3) . . . . ?
C55 P72 C54 C53 -51.8(3) . . . . ?
Ni70 P72 C54 C53 -175.0(2) . . . . ?
C63 P72 C54 C49 -177.6(3) . . . . ?
C55 P72 C54 C49 74.2(3) . . . . ?
Ni70 P72 C54 C49 -49.1(3) . . . . ?
C54 P72 C55 C56 -153.5(3) . . . . ?
C63 P72 C55 C56 98.7(3) . . . . ?
Ni70 P72 C55 C56 -23.0(3) . . . . ?
P72 C55 C56 P71 32.5(4) . . . . ?
C62 P71 C56 C55 -154.0(3) . . . . ?
C44 P71 C56 C55 97.0(3) . . . . ?
Ni70 P71 C56 C55 -28.4(3) . . . . ?
C62 C57 C58 C59 56.4(6) . . . . ?
C57 C58 C59 C60 -54.6(6) . . . . ?
C58 C59 C60 C61 53.6(6) . . . . ?
C59 C60 C61 C62 -54.9(6) . . . . ?
C60 C61 C62 C57 56.1(5) . . . . ?
C60 C61 C62 P71 -179.4(4) . . . . ?
C58 C57 C62 C61 -56.7(5) . . . . ?
C58 C57 C62 P71 179.7(3) . . . . ?
C44 P71 C62 C61 -177.3(3) . . . . ?
C56 P71 C62 C61 74.0(3) . . . . ?
Ni70 P71 C62 C61 -44.3(4) . . . . ?
C44 P71 C62 C57 -54.2(4) . . . . ?
C56 P71 C62 C57 -162.8(3) . . . . ?
Ni70 P71 C62 C57 78.8(3) . . . . ?
C54 P72 C63 C68 60.5(3) . . . . ?
C55 P72 C63 C68 169.4(3) . . . . ?
Ni70 P72 C63 C68 -72.1(3) . . . . ?
C54 P72 C63 C64 -174.2(3) . . . . ?
C55 P72 C63 C64 -65.3(4) . . . . ?
Ni70 P72 C63 C64 53.1(4) . . . . ?
C68 C63 C64 C65 -55.9(5) . . . . ?
P72 C63 C64 C65 177.4(4) . . . . ?
C63 C64 C65 C66 55.8(6) . . . . ?
C64 C65 C66 C67 -55.4(6) . . . . ?
C65 C66 C67 C68 55.9(6) . . . . ?
C64 C63 C68 C67 56.0(5) . . . . ?
P72 C63 C68 C67 -178.2(3) . . . . ?
C66 C67 C68 C63 -56.6(5) . . . . ?
C83 C80 C81 C82 -11(3) . . . . ?
C83 O79 C82 C81 5(3) . . . . ?
C80 C81 C82 O79 4(3) . . . . ?
C82 O79 C83 C80 -9(2) . . . . ?
C81 C80 C83 O79 12(2) . . . . ?
O90 C78 C85 C77 17.8(19) . . . . ?
O90 C84 C77 C85 -28.0(17) . . . . ?
C78 C85 C77 C84 6.9(18) . . . . ?
C85 C78 O90 C84 -35.3(17) . . . . ?
C77 C84 O90 C78 37.8(15) . . . . ?
O89 C86 C87 C88 38.1(17) . . . . ?
O89 C78 C88 C87 3.2(14) . . . . ?
C86 C87 C88 C78 -25.9(18) . . . . ?
C87 C86 O89 C78 -33.4(14) . . . . ?
C88 C78 O89 C86 17.4(12) . . . . ?

_refine_diff_density_max         0.807
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.118

####################################################################### 
# 
# 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_shelxl_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1523691'
_audit_update_record             
;
2016-12-20 deposited with the CCDC.
2018-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H66 B Br Cl2 Ni O2 P2 S'
_chemical_formula_weight         905.84

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   23.717(6)
_cell_length_b                   11.746(2)
_cell_length_c                   16.282(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.722(5)
_cell_angle_gamma                90
_cell_volume                     4366.1(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    2943
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      24.9

_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_F_000             1908
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.577
_shelx_estimated_absorpt_T_min   0.754
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            50507
_diffrn_reflns_av_unetI/netI     0.1413
_diffrn_reflns_av_R_equivalents  0.1486
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.186
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9974
_reflns_number_gt                5470
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0307P)²+26.4541P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9974
_refine_ls_number_parameters     488
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1724
_refine_ls_R_factor_gt           0.0776
_refine_ls_wR_factor_ref         0.1660
_refine_ls_wR_factor_gt          0.1297
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.059
_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
Br1 Br 0.77144(3) 0.18513(6) 0.92945(4) 0.02746(18) Uani 1 1 d . . . . .
Ni2 Ni 0.72349(3) 0.26938(7) 0.79829(4) 0.01687(19) Uani 1 1 d . . . . .
Cl7 Cl 0.92588(16) -0.0266(3) 1.0210(2) 0.1006(10) Uani 1 1 d . . . . .
Cl10 Cl 0.9643(2) 0.1796(3) 1.1116(3) 0.180(2) Uani 1 1 d . . . . .
S3 S 0.68797(8) 0.57227(14) 0.94925(10) 0.0247(4) Uani 1 1 d . . . . .
P4 P 0.67889(8) 0.34479(14) 0.67635(10) 0.0226(4) Uani 1 1 d . . . . .
P25 P 0.75232(7) 0.12927(14) 0.72775(9) 0.0194(4) Uani 1 1 d . . . . .
O8 O 0.82712(18) 0.4740(4) 0.8598(3) 0.0248(10) Uani 1 1 d . . . . .
O42 O 0.81716(19) 0.6048(4) 0.9589(3) 0.0290(11) Uani 1 1 d . . . . .
C5 C 0.6001(3) 0.3768(7) 0.6569(6) 0.053(2) Uani 1 1 d . . . . .
C6 C 0.9217(8) 0.1068(10) 1.0523(11) 0.183(9) Uani 1 1 d . . . . .
H6A H 0.910446 0.151009 0.998548 0.220 Uiso 1 1 calc R U . . .
H6B H 0.886775 0.107560 1.074630 0.220 Uiso 1 1 calc R U . . .
C11 C 0.6969(3) 0.3890(5) 0.8600(3) 0.0170(13) Uani 1 1 d . . . . .
C12 C 0.6785(3) 0.5277(6) 0.5605(4) 0.0343(18) Uani 1 1 d . . . . .
H12A H 0.681380 0.473696 0.515151 0.041 Uiso 1 1 calc R U . . .
H12B H 0.636519 0.537623 0.557424 0.041 Uiso 1 1 calc R U . . .
C13 C 0.7367(3) -0.0794(5) 0.8073(4) 0.0257(15) Uani 1 1 d . . . . .
H13A H 0.779829 -0.087679 0.821575 0.031 Uiso 1 1 calc R U . . .
H13B H 0.727024 -0.037998 0.854712 0.031 Uiso 1 1 calc R U . . .
C14 C 0.7110(3) 0.4781(5) 0.6487(4) 0.0256(15) Uani 1 1 d . . . . .
H14 H 0.707970 0.535963 0.692333 0.031 Uiso 1 1 calc R U . . .
C15 C 0.6820(3) 0.2448(5) 0.5897(4) 0.0296(17) Uani 1 1 d . . . . .
H15A H 0.646801 0.195702 0.576397 0.036 Uiso 1 1 calc R U . . .
H15B H 0.681801 0.288677 0.537657 0.036 Uiso 1 1 calc R U . . .
C16 C 0.7085(3) -0.1966(6) 0.7982(4) 0.0318(17) Uani 1 1 d . . . . .
H16A H 0.720185 -0.239754 0.753150 0.038 Uiso 1 1 calc R U . . .
H16B H 0.722700 -0.238873 0.852481 0.038 Uiso 1 1 calc R U . . .
C17 C 0.8308(3) 0.0947(6) 0.7622(4) 0.0254(15) Uani 1 1 d . . . . .
H17 H 0.839112 0.067805 0.822537 0.031 Uiso 1 1 calc R U . . .
C18 C 0.6427(3) 0.3794(5) 0.8867(3) 0.0181(13) Uani 1 1 d . . . . .
C19 C 0.5526(3) 0.2968(6) 0.9013(4) 0.0293(16) Uani 1 1 d . . . . .
H19 H 0.525427 0.235619 0.891670 0.035 Uiso 1 1 calc R U . . .
C20 C 0.8864(3) 0.5113(6) 0.9054(4) 0.0260(15) Uani 1 1 d . . . . .
C21 C 0.8742(3) 0.6249(6) 0.9462(4) 0.0285(16) Uani 1 1 d . . . . .
C22 C 0.5807(3) 0.4831(6) 0.9600(4) 0.0289(16) Uani 1 1 d . . . . .
H22 H 0.573619 0.548647 0.989893 0.035 Uiso 1 1 calc R U . . .
C23 C 0.6313(3) 0.4744(5) 0.9326(4) 0.0204(14) Uani 1 1 d . . . . .
C24 C 0.7257(3) 0.4861(5) 0.8915(4) 0.0193(14) Uani 1 1 d . . . . .
C26 C 0.6029(3) 0.2881(6) 0.8740(4) 0.0243(15) Uani 1 1 d . . . . .
H26 H 0.610477 0.220498 0.846799 0.029 Uiso 1 1 calc R U . . .
C27 C 0.8507(3) -0.0022(6) 0.7115(4) 0.0343(18) Uani 1 1 d . . . . .
H27A H 0.827047 -0.071361 0.712502 0.041 Uiso 1 1 calc R U . . .
H27B H 0.844628 0.021255 0.651365 0.041 Uiso 1 1 calc R U . . .
C28 C 0.7368(3) 0.1700(6) 0.6141(4) 0.0251(15) Uani 1 1 d . . . . .
H28A H 0.770570 0.212172 0.604437 0.030 Uiso 1 1 calc R U . . .
H28B H 0.730588 0.100830 0.578045 0.030 Uiso 1 1 calc R U . . .
C29 C 0.5416(3) 0.3954(7) 0.9431(4) 0.0340(18) Uani 1 1 d . . . . .
H29 H 0.506298 0.401130 0.959900 0.041 Uiso 1 1 calc R U . . .
C30 C 0.6431(3) -0.1876(6) 0.7756(4) 0.0374(18) Uani 1 1 d . . . . .
H30A H 0.631386 -0.152257 0.823655 0.045 Uiso 1 1 calc R U . . .
H30B H 0.625896 -0.264912 0.766656 0.045 Uiso 1 1 calc R U . . .
C31 C 0.7761(3) 0.4664(6) 0.6537(4) 0.0326(17) Uani 1 1 d . . . . .
H31A H 0.780984 0.411280 0.610204 0.039 Uiso 1 1 calc R U . . .
H31B H 0.797340 0.436615 0.710586 0.039 Uiso 1 1 calc R U . . .
C32 C 0.7042(4) 0.6414(6) 0.5454(4) 0.044(2) Uani 1 1 d . . . . .
H32A H 0.697807 0.697452 0.587421 0.053 Uiso 1 1 calc R U . . .
H32B H 0.683768 0.669324 0.487684 0.053 Uiso 1 1 calc R U . . .
C33 C 0.8688(3) 0.7268(6) 0.8869(5) 0.0378(18) Uani 1 1 d . . . . .
H33A H 0.906925 0.742809 0.876861 0.057 Uiso 1 1 calc R U . . .
H33B H 0.840137 0.709890 0.832419 0.057 Uiso 1 1 calc R U . . .
H33C H 0.855769 0.793391 0.913097 0.057 Uiso 1 1 calc R U . . .
C34 C 0.7154(3) -0.0101(5) 0.7246(4) 0.0229(14) Uani 1 1 d . . . . .
H34 H 0.724980 -0.055620 0.678314 0.027 Uiso 1 1 calc R U . . .
C35 C 0.9339(3) 0.1749(7) 0.8016(5) 0.0422(19) Uani 1 1 d . . . . .
H35A H 0.941074 0.154702 0.862582 0.051 Uiso 1 1 calc R U . . .
H35B H 0.957256 0.243529 0.797784 0.051 Uiso 1 1 calc R U . . .
C36 C 0.9172(3) 0.6522(6) 1.0312(4) 0.0351(18) Uani 1 1 d . . . . .
H36A H 0.956027 0.665832 1.022802 0.053 Uiso 1 1 calc R U . . .
H36B H 0.904155 0.720376 1.055454 0.053 Uiso 1 1 calc R U . . .
H36C H 0.919269 0.587906 1.070292 0.053 Uiso 1 1 calc R U . . .
C37 C 0.9230(3) 0.5216(7) 0.8418(4) 0.0366(18) Uani 1 1 d . . . . .
H37A H 0.962655 0.546534 0.871616 0.055 Uiso 1 1 calc R U . . .
H37B H 0.924812 0.447443 0.815025 0.055 Uiso 1 1 calc R U . . .
H37C H 0.904916 0.577429 0.797742 0.055 Uiso 1 1 calc R U . . .
C38 C 0.9116(3) 0.4179(6) 0.9700(4) 0.0337(17) Uani 1 1 d . . . . .
H38A H 0.951433 0.438614 1.002471 0.051 Uiso 1 1 calc R U . . .
H38B H 0.886961 0.409105 1.009203 0.051 Uiso 1 1 calc R U . . .
H38C H 0.912581 0.345945 0.939980 0.051 Uiso 1 1 calc R U . . .
C40 C 0.6190(3) -0.1168(6) 0.6951(5) 0.044(2) Uani 1 1 d . . . . .
H40A H 0.576276 -0.106690 0.685598 0.053 Uiso 1 1 calc R U . . .
H40B H 0.625399 -0.158174 0.645438 0.053 Uiso 1 1 calc R U . . .
C41 C 0.6483(3) -0.0001(6) 0.7016(4) 0.0326(17) Uani 1 1 d . . . . .
H41A H 0.636972 0.045634 0.745712 0.039 Uiso 1 1 calc R U . . .
H41B H 0.634179 0.040103 0.646418 0.039 Uiso 1 1 calc R U . . .
C43 C 0.9159(3) -0.0283(7) 0.7519(5) 0.0407(19) Uani 1 1 d . . . . .
H43A H 0.921304 -0.056607 0.810784 0.049 Uiso 1 1 calc R U . . .
H43B H 0.928701 -0.088930 0.718688 0.049 Uiso 1 1 calc R U . . .
C45 C 0.7697(4) 0.6324(7) 0.5535(4) 0.048(2) Uani 1 1 d . . . . .
H45A H 0.775812 0.584074 0.506858 0.058 Uiso 1 1 calc R U . . .
H45B H 0.785492 0.709032 0.547691 0.058 Uiso 1 1 calc R U . . .
C46 C 0.8024(4) 0.5815(7) 0.6390(4) 0.043(2) Uani 1 1 d . . . . .
H46A H 0.800467 0.634702 0.685301 0.052 Uiso 1 1 calc R U . . .
H46B H 0.844090 0.571073 0.640617 0.052 Uiso 1 1 calc R U . . .
C47 C 0.4927(4) 0.3328(11) 0.6021(6) 0.083(4) Uani 1 1 d . . . . .
C50 C 0.8687(3) 0.2008(6) 0.7636(5) 0.0340(17) Uani 1 1 d . . . . .
H50A H 0.862420 0.229711 0.704653 0.041 Uiso 1 1 calc R U . . .
H50B H 0.856563 0.261047 0.797710 0.041 Uiso 1 1 calc R U . . .
C51 C 0.9532(3) 0.0763(7) 0.7538(5) 0.046(2) Uani 1 1 d . . . . .
H51A H 0.950600 0.100283 0.694612 0.056 Uiso 1 1 calc R U . . .
H51B H 0.994636 0.057371 0.781995 0.056 Uiso 1 1 calc R U . . .
C52 C 0.5874(3) 0.4932(6) 0.6927(5) 0.0389(19) Uani 1 1 d . . . . .
B9 B 0.7904(3) 0.5218(6) 0.9016(4) 0.0243(17) Uani 1 1 d . . . . .
C3 C 0.5630(6) 0.2773(14) 0.6483(9) 0.039(4) Uani 0.518(13) 1 d . . P A 1
H3A H 0.565531 0.242533 0.704550 0.047 Uiso 0.518(13) 1 calc R U P A 1
H3B H 0.573734 0.219717 0.610770 0.047 Uiso 0.518(13) 1 calc R U P A 1
C44 C 0.5224(8) 0.5159(16) 0.6531(12) 0.050(5) Uani 0.518(13) 1 d . U P A 1
H44A H 0.517298 0.545144 0.594503 0.060 Uiso 0.518(13) 1 calc R U P A 1
H44B H 0.509891 0.576891 0.686298 0.060 Uiso 0.518(13) 1 calc R U P A 1
C53 C 0.4814(7) 0.414(2) 0.6484(14) 0.062(6) Uani 0.518(13) 1 d . U P A 1
H53A H 0.485320 0.384826 0.706802 0.074 Uiso 0.518(13) 1 calc R U P A 1
H53B H 0.440394 0.438945 0.624476 0.074 Uiso 0.518(13) 1 calc R U P A 1
C1 C 0.5533(6) 0.3446(12) 0.5890(8) 0.031(4) Uani 0.482(13) 1 d . . P A 2
H1A H 0.563461 0.270456 0.567858 0.037 Uiso 0.482(13) 1 calc R U P A 2
H1B H 0.550512 0.400594 0.542657 0.037 Uiso 0.482(13) 1 calc R U P A 2
C4 C 0.5249(7) 0.5084(14) 0.7096(10) 0.037(4) Uani 0.482(13) 1 d . U P A 2
H4A H 0.520829 0.456683 0.755713 0.044 Uiso 0.482(13) 1 calc R U P A 2
H4B H 0.519601 0.587727 0.726681 0.044 Uiso 0.482(13) 1 calc R U P A 2
C49 C 0.4795(10) 0.4792(17) 0.6259(11) 0.038(5) Uani 0.482(13) 1 d . U P A 2
H49A H 0.483907 0.530102 0.579608 0.045 Uiso 0.482(13) 1 calc R U P A 2
H49B H 0.439326 0.488040 0.632223 0.045 Uiso 0.482(13) 1 calc R U 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
Br1 Ni2 2.3487(10) . ?
Ni2 C11 1.930(6) . ?
Ni2 P4 2.1697(17) . ?
Ni2 P25 2.2182(18) . ?
Cl7 C6 1.659(14) . ?
Cl10 C6 1.470(13) . ?
S3 C23 1.733(6) . ?
S3 C24 1.778(6) . ?
P4 C5 1.848(8) . ?
P4 C14 1.849(6) . ?
P4 C15 1.853(6) . ?
P25 C17 1.838(7) . ?
P25 C28 1.849(6) . ?
P25 C34 1.852(6) . ?
O8 B9 1.363(8) . ?
O8 C20 1.467(7) . ?
O42 B9 1.380(9) . ?
O42 C21 1.442(8) . ?
C5 C1 1.390(15) . ?
C5 C3 1.446(17) . ?
C5 C52 1.547(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C11 C24 1.356(8) . ?
C11 C18 1.469(8) . ?
C12 C32 1.515(10) . ?
C12 C14 1.549(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C16 1.521(9) . ?
C13 C34 1.536(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C31 1.529(10) . ?
C14 H14 1.0000 . ?
C15 C28 1.528(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C30 1.498(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C50 1.534(9) . ?
C17 C27 1.552(9) . ?
C17 H17 1.0000 . ?
C18 C26 1.407(9) . ?
C18 C23 1.410(8) . ?
C19 C26 1.384(9) . ?
C19 C29 1.404(9) . ?
C19 H19 0.9500 . ?
C20 C37 1.525(9) . ?
C20 C38 1.526(9) . ?
C20 C21 1.552(9) . ?
C21 C36 1.514(9) . ?
C21 C33 1.522(9) . ?
C22 C29 1.363(10) . ?
C22 C23 1.393(9) . ?
C22 H22 0.9500 . ?
C24 B9 1.557(10) . ?
C26 H26 0.9500 . ?
C27 C43 1.538(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29 0.9500 . ?
C30 C40 1.526(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C46 1.535(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C45 1.525(12) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C41 1.537(9) . ?
C34 H34 1.0000 . ?
C35 C50 1.531(10) . ?
C35 C51 1.533(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 C41 1.527(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C43 C51 1.509(11) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C45 C46 1.520(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C53 1.29(2) . ?
C47 C1 1.514(17) . ?
C47 C3 1.758(17) . ?
C47 C49 1.81(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C44 1.525(19) . ?
C52 C4 1.590(17) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C44 C53 1.53(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C4 C49 1.53(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 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
C11 Ni2 P4 91.87(17) . . ?
C11 Ni2 P25 178.64(19) . . ?
P4 Ni2 P25 88.35(7) . . ?
C11 Ni2 Br1 88.79(16) . . ?
P4 Ni2 Br1 179.18(7) . . ?
P25 Ni2 Br1 90.98(5) . . ?
C23 S3 C24 91.1(3) . . ?
C5 P4 C14 104.5(3) . . ?
C5 P4 C15 104.3(4) . . ?
C14 P4 C15 104.3(3) . . ?
C5 P4 Ni2 117.4(3) . . ?
C14 P4 Ni2 115.9(2) . . ?
C15 P4 Ni2 109.1(2) . . ?
C17 P25 C28 105.8(3) . . ?
C17 P25 C34 104.2(3) . . ?
C28 P25 C34 103.7(3) . . ?
C17 P25 Ni2 115.8(2) . . ?
C28 P25 Ni2 108.7(2) . . ?
C34 P25 Ni2 117.4(2) . . ?
B9 O8 C20 106.2(5) . . ?
B9 O42 C21 107.2(5) . . ?
C1 C5 C52 110.2(8) . . ?
C3 C5 C52 125.1(9) . . ?
C1 C5 P4 129.3(8) . . ?
C3 C5 P4 114.3(7) . . ?
C52 C5 P4 114.0(5) . . ?
Cl10 C6 Cl7 131.6(11) . . ?
Cl10 C6 H6A 104.4 . . ?
Cl7 C6 H6A 104.4 . . ?
Cl10 C6 H6B 104.4 . . ?
Cl7 C6 H6B 104.4 . . ?
H6A C6 H6B 105.6 . . ?
C24 C11 C18 110.1(5) . . ?
C24 C11 Ni2 127.4(5) . . ?
C18 C11 Ni2 122.3(4) . . ?
C32 C12 C14 111.1(6) . . ?
C32 C12 H12A 109.4 . . ?
C14 C12 H12A 109.4 . . ?
C32 C12 H12B 109.4 . . ?
C14 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C16 C13 C34 111.2(5) . . ?
C16 C13 H13A 109.4 . . ?
C34 C13 H13A 109.4 . . ?
C16 C13 H13B 109.4 . . ?
C34 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C31 C14 C12 109.0(5) . . ?
C31 C14 P4 112.8(5) . . ?
C12 C14 P4 114.2(5) . . ?
C31 C14 H14 106.8 . . ?
C12 C14 H14 106.8 . . ?
P4 C14 H14 106.8 . . ?
C28 C15 P4 111.9(4) . . ?
C28 C15 H15A 109.2 . . ?
P4 C15 H15A 109.2 . . ?
C28 C15 H15B 109.2 . . ?
P4 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C30 C16 C13 111.0(6) . . ?
C30 C16 H16A 109.4 . . ?
C13 C16 H16A 109.4 . . ?
C30 C16 H16B 109.4 . . ?
C13 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C50 C17 C27 110.0(5) . . ?
C50 C17 P25 111.5(5) . . ?
C27 C17 P25 115.4(5) . . ?
C50 C17 H17 106.5 . . ?
C27 C17 H17 106.5 . . ?
P25 C17 H17 106.5 . . ?
C26 C18 C23 117.6(6) . . ?
C26 C18 C11 128.5(6) . . ?
C23 C18 C11 113.9(5) . . ?
C26 C19 C29 120.5(6) . . ?
C26 C19 H19 119.8 . . ?
C29 C19 H19 119.8 . . ?
O8 C20 C37 108.9(5) . . ?
O8 C20 C38 106.0(5) . . ?
C37 C20 C38 109.7(6) . . ?
O8 C20 C21 102.1(5) . . ?
C37 C20 C21 115.4(6) . . ?
C38 C20 C21 113.9(5) . . ?
O42 C21 C36 109.2(5) . . ?
O42 C21 C33 107.4(5) . . ?
C36 C21 C33 109.5(6) . . ?
O42 C21 C20 102.2(5) . . ?
C36 C21 C20 114.6(6) . . ?
C33 C21 C20 113.4(5) . . ?
C29 C22 C23 118.6(6) . . ?
C29 C22 H22 120.7 . . ?
C23 C22 H22 120.7 . . ?
C22 C23 C18 122.3(6) . . ?
C22 C23 S3 126.9(5) . . ?
C18 C23 S3 110.8(5) . . ?
C11 C24 B9 130.3(6) . . ?
C11 C24 S3 113.9(5) . . ?
B9 C24 S3 114.4(5) . . ?
C19 C26 C18 119.9(6) . . ?
C19 C26 H26 120.0 . . ?
C18 C26 H26 120.0 . . ?
C43 C27 C17 109.6(6) . . ?
C43 C27 H27A 109.8 . . ?
C17 C27 H27A 109.8 . . ?
C43 C27 H27B 109.8 . . ?
C17 C27 H27B 109.8 . . ?
H27A C27 H27B 108.2 . . ?
C15 C28 P25 109.5(4) . . ?
C15 C28 H28A 109.8 . . ?
P25 C28 H28A 109.8 . . ?
C15 C28 H28B 109.8 . . ?
P25 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
C22 C29 C19 121.0(6) . . ?
C22 C29 H29 119.5 . . ?
C19 C29 H29 119.5 . . ?
C16 C30 C40 111.8(6) . . ?
C16 C30 H30A 109.3 . . ?
C40 C30 H30A 109.3 . . ?
C16 C30 H30B 109.3 . . ?
C40 C30 H30B 109.3 . . ?
H30A C30 H30B 107.9 . . ?
C14 C31 C46 111.1(6) . . ?
C14 C31 H31A 109.4 . . ?
C46 C31 H31A 109.4 . . ?
C14 C31 H31B 109.4 . . ?
C46 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C12 C32 C45 111.7(6) . . ?
C12 C32 H32A 109.3 . . ?
C45 C32 H32A 109.3 . . ?
C12 C32 H32B 109.3 . . ?
C45 C32 H32B 109.3 . . ?
H32A C32 H32B 107.9 . . ?
C21 C33 H33A 109.5 . . ?
C21 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C21 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C13 C34 C41 109.2(5) . . ?
C13 C34 P25 113.7(4) . . ?
C41 C34 P25 113.0(4) . . ?
C13 C34 H34 106.8 . . ?
C41 C34 H34 106.8 . . ?
P25 C34 H34 106.8 . . ?
C50 C35 C51 110.7(6) . . ?
C50 C35 H35A 109.5 . . ?
C51 C35 H35A 109.5 . . ?
C50 C35 H35B 109.5 . . ?
C51 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
C21 C36 H36A 109.5 . . ?
C21 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C21 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C20 C37 H37A 109.5 . . ?
C20 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C20 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C20 C38 H38A 109.5 . . ?
C20 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C20 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C30 C40 C41 111.8(6) . . ?
C30 C40 H40A 109.2 . . ?
C41 C40 H40A 109.2 . . ?
C30 C40 H40B 109.2 . . ?
C41 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C40 C41 C34 111.7(6) . . ?
C40 C41 H41A 109.3 . . ?
C34 C41 H41A 109.3 . . ?
C40 C41 H41B 109.3 . . ?
C34 C41 H41B 109.3 . . ?
H41A C41 H41B 107.9 . . ?
C51 C43 C27 111.3(6) . . ?
C51 C43 H43A 109.4 . . ?
C27 C43 H43A 109.4 . . ?
C51 C43 H43B 109.4 . . ?
C27 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
C46 C45 C32 111.2(6) . . ?
C46 C45 H45A 109.4 . . ?
C32 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
C32 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C45 C46 C31 111.2(6) . . ?
C45 C46 H46A 109.4 . . ?
C31 C46 H46A 109.4 . . ?
C45 C46 H46B 109.4 . . ?
C31 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
C53 C47 C3 110.3(11) . . ?
C1 C47 C49 99.8(11) . . ?
C35 C50 C17 111.6(6) . . ?
C35 C50 H50A 109.3 . . ?
C17 C50 H50A 109.3 . . ?
C35 C50 H50B 109.3 . . ?
C17 C50 H50B 109.3 . . ?
H50A C50 H50B 108.0 . . ?
C43 C51 C35 111.8(6) . . ?
C43 C51 H51A 109.3 . . ?
C35 C51 H51A 109.3 . . ?
C43 C51 H51B 109.3 . . ?
C35 C51 H51B 109.3 . . ?
H51A C51 H51B 107.9 . . ?
C44 C52 C5 105.8(9) . . ?
C5 C52 C4 116.8(9) . . ?
O8 B9 O42 112.9(6) . . ?
O8 B9 C24 125.6(6) . . ?
O42 B9 C24 121.4(6) . . ?
C5 C3 C47 102.9(10) . . ?
C5 C3 H3A 111.2 . . ?
C47 C3 H3A 111.2 . . ?
C5 C3 H3B 111.2 . . ?
C47 C3 H3B 111.2 . . ?
H3A C3 H3B 109.1 . . ?
C52 C44 C53 116.0(14) . . ?
C52 C44 H44A 108.3 . . ?
C53 C44 H44A 108.3 . . ?
C52 C44 H44B 108.3 . . ?
C53 C44 H44B 108.3 . . ?
H44A C44 H44B 107.4 . . ?
C47 C53 C44 112.2(15) . . ?
C47 C53 H53A 109.2 . . ?
C44 C53 H53A 109.2 . . ?
C47 C53 H53B 109.2 . . ?
C44 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
C5 C1 C47 119.8(11) . . ?
C5 C1 H1A 107.4 . . ?
C47 C1 H1A 107.4 . . ?
C5 C1 H1B 107.4 . . ?
C47 C1 H1B 107.4 . . ?
H1A C1 H1B 106.9 . . ?
C49 C4 C52 106.6(13) . . ?
C49 C4 H4A 110.4 . . ?
C52 C4 H4A 110.4 . . ?
C49 C4 H4B 110.4 . . ?
C52 C4 H4B 110.4 . . ?
H4A C4 H4B 108.6 . . ?
C4 C49 C47 106.4(12) . . ?
C4 C49 H49A 110.4 . . ?
C47 C49 H49A 110.4 . . ?
C4 C49 H49B 110.4 . . ?
C47 C49 H49B 110.4 . . ?
H49A C49 H49B 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
C14 P4 C5 C1 103.2(10) . . . . ?
C15 P4 C5 C1 -6.0(11) . . . . ?
Ni2 P4 C5 C1 -126.8(10) . . . . ?
C14 P4 C5 C3 161.6(8) . . . . ?
C15 P4 C5 C3 52.4(9) . . . . ?
Ni2 P4 C5 C3 -68.4(9) . . . . ?
C14 P4 C5 C52 -45.2(7) . . . . ?
C15 P4 C5 C52 -154.4(6) . . . . ?
Ni2 P4 C5 C52 84.7(6) . . . . ?
C32 C12 C14 C31 -57.4(7) . . . . ?
C32 C12 C14 P4 175.4(5) . . . . ?
C5 P4 C14 C31 -175.4(5) . . . . ?
C15 P4 C14 C31 -66.2(5) . . . . ?
Ni2 P4 C14 C31 53.8(5) . . . . ?
C5 P4 C14 C12 -50.2(6) . . . . ?
C15 P4 C14 C12 58.9(5) . . . . ?
Ni2 P4 C14 C12 178.9(4) . . . . ?
C5 P4 C15 C28 -155.5(5) . . . . ?
C14 P4 C15 C28 95.2(5) . . . . ?
Ni2 P4 C15 C28 -29.3(5) . . . . ?
C34 C13 C16 C30 -58.4(7) . . . . ?
C28 P25 C17 C50 67.8(5) . . . . ?
C34 P25 C17 C50 176.8(4) . . . . ?
Ni2 P25 C17 C50 -52.7(5) . . . . ?
C28 P25 C17 C27 -58.7(6) . . . . ?
C34 P25 C17 C27 50.4(5) . . . . ?
Ni2 P25 C17 C27 -179.1(4) . . . . ?
C24 C11 C18 C26 -174.2(6) . . . . ?
Ni2 C11 C18 C26 0.5(8) . . . . ?
C24 C11 C18 C23 4.0(7) . . . . ?
Ni2 C11 C18 C23 178.7(4) . . . . ?
B9 O8 C20 C37 -148.4(6) . . . . ?
B9 O8 C20 C38 93.7(6) . . . . ?
B9 O8 C20 C21 -25.9(6) . . . . ?
B9 O42 C21 C36 -145.5(6) . . . . ?
B9 O42 C21 C33 95.9(6) . . . . ?
B9 O42 C21 C20 -23.7(6) . . . . ?
O8 C20 C21 O42 29.9(6) . . . . ?
C37 C20 C21 O42 147.9(5) . . . . ?
C38 C20 C21 O42 -83.9(6) . . . . ?
O8 C20 C21 C36 148.0(5) . . . . ?
C37 C20 C21 C36 -94.1(7) . . . . ?
C38 C20 C21 C36 34.1(8) . . . . ?
O8 C20 C21 C33 -85.3(6) . . . . ?
C37 C20 C21 C33 32.6(8) . . . . ?
C38 C20 C21 C33 160.9(6) . . . . ?
C29 C22 C23 C18 1.3(9) . . . . ?
C29 C22 C23 S3 -178.0(5) . . . . ?
C26 C18 C23 C22 -4.4(9) . . . . ?
C11 C18 C23 C22 177.2(5) . . . . ?
C26 C18 C23 S3 175.0(4) . . . . ?
C11 C18 C23 S3 -3.4(6) . . . . ?
C24 S3 C23 C22 -179.1(6) . . . . ?
C24 S3 C23 C18 1.5(4) . . . . ?
C18 C11 C24 B9 163.0(6) . . . . ?
Ni2 C11 C24 B9 -11.4(9) . . . . ?
C18 C11 C24 S3 -2.8(6) . . . . ?
Ni2 C11 C24 S3 -177.2(3) . . . . ?
C23 S3 C24 C11 0.8(5) . . . . ?
C23 S3 C24 B9 -167.3(5) . . . . ?
C29 C19 C26 C18 -1.3(9) . . . . ?
C23 C18 C26 C19 4.3(8) . . . . ?
C11 C18 C26 C19 -177.6(6) . . . . ?
C50 C17 C27 C43 57.4(7) . . . . ?
P25 C17 C27 C43 -175.4(5) . . . . ?
P4 C15 C28 P25 38.5(6) . . . . ?
C17 P25 C28 C15 -156.9(5) . . . . ?
C34 P25 C28 C15 93.7(5) . . . . ?
Ni2 P25 C28 C15 -31.9(5) . . . . ?
C23 C22 C29 C19 1.9(10) . . . . ?
C26 C19 C29 C22 -2.0(10) . . . . ?
C13 C16 C30 C40 55.6(8) . . . . ?
C12 C14 C31 C46 57.6(7) . . . . ?
P4 C14 C31 C46 -174.4(4) . . . . ?
C14 C12 C32 C45 56.5(8) . . . . ?
C16 C13 C34 C41 57.6(7) . . . . ?
C16 C13 C34 P25 -175.2(5) . . . . ?
C17 P25 C34 C13 51.7(5) . . . . ?
C28 P25 C34 C13 162.3(5) . . . . ?
Ni2 P25 C34 C13 -77.8(5) . . . . ?
C17 P25 C34 C41 176.9(4) . . . . ?
C28 P25 C34 C41 -72.5(5) . . . . ?
Ni2 P25 C34 C41 47.3(5) . . . . ?
C16 C30 C40 C41 -53.5(9) . . . . ?
C30 C40 C41 C34 53.7(8) . . . . ?
C13 C34 C41 C40 -55.3(7) . . . . ?
P25 C34 C41 C40 177.1(5) . . . . ?
C17 C27 C43 C51 -57.8(8) . . . . ?
C12 C32 C45 C46 -54.8(8) . . . . ?
C32 C45 C46 C31 54.7(8) . . . . ?
C14 C31 C46 C45 -57.2(8) . . . . ?
C51 C35 C50 C17 55.2(8) . . . . ?
C27 C17 C50 C35 -57.0(7) . . . . ?
P25 C17 C50 C35 173.7(5) . . . . ?
C27 C43 C51 C35 56.9(8) . . . . ?
C50 C35 C51 C43 -54.9(9) . . . . ?
C3 C5 C52 C44 -43.1(14) . . . . ?
P4 C5 C52 C44 167.1(9) . . . . ?
C1 C5 C52 C4 47.3(13) . . . . ?
P4 C5 C52 C4 -158.2(8) . . . . ?
C20 O8 B9 O42 12.3(7) . . . . ?
C20 O8 B9 C24 -164.8(6) . . . . ?
C21 O42 B9 O8 8.3(7) . . . . ?
C21 O42 B9 C24 -174.4(6) . . . . ?
C11 C24 B9 O8 18.6(10) . . . . ?
S3 C24 B9 O8 -175.7(5) . . . . ?
C11 C24 B9 O42 -158.3(6) . . . . ?
S3 C24 B9 O42 7.4(8) . . . . ?
C52 C5 C3 C47 46.1(12) . . . . ?
P4 C5 C3 C47 -164.2(6) . . . . ?
C53 C47 C3 C5 -55.8(16) . . . . ?
C5 C52 C44 C53 41.8(18) . . . . ?
C3 C47 C53 C44 64(2) . . . . ?
C52 C44 C53 C47 -62(2) . . . . ?
C52 C5 C1 C47 -57.9(14) . . . . ?
P4 C5 C1 C47 152.7(9) . . . . ?
C49 C47 C1 C5 64.7(13) . . . . ?
C5 C52 C4 C49 -54.3(15) . . . . ?
C52 C4 C49 C47 60.8(16) . . . . ?
C1 C47 C49 C4 -64.4(15) . . . . ?

_refine_diff_density_max         1.466
_refine_diff_density_min         -1.790
_refine_diff_density_rms         0.140

####################################################################### 
# 
# 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_175-01
_audit_block_doi                 10.5517/ccdc.csd.cc1nb1pq
_database_code_depnum_ccdc_archive 'CCDC 1529003'
_audit_update_record             
;
2017-01-23 deposited with the CCDC.
2018-02-21 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C37 H59 I Ni P2 S'
_chemical_formula_moiety         'C37 H59 I Ni P2 S'
_chemical_formula_weight         783.49
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   8.481(11)
_cell_length_b                   11.052(15)
_cell_length_c                   21.03(3)
_cell_angle_alpha                96.001(14)
_cell_angle_beta                 91.24(3)
_cell_angle_gamma                101.865(19)
_cell_volume                     1917(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5026
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    173(2)
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.140
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816.00
_exptl_absorpt_coefficient_mu    1.473
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_T_max  0.814

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 13.653
_diffrn_reflns_number            10935
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_min         3.068
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8427
_reflns_number_gt                6408
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1380
_refine_ls_wR_factor_gt          0.1183
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8427
_refine_ls_number_parameters     379
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0374P)²+2.6090P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.21
_refine_diff_density_min         -1.53
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
I I -0.4742 1.8119
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ni Ni 0.3393 1.1124
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
I1 I 1.19824(4) 0.16427(3) 0.18569(2) 0.03601(12) Uani 1 1 d . . . . .
Ni6 Ni 0.96631(7) 0.11164(6) 0.25966(3) 0.02725(16) Uani 1 1 d . . . . .
S36 S 1.17255(17) 0.01435(17) 0.36576(7) 0.0485(4) Uani 1 1 d . . . . .
P2 P 0.78243(15) 0.08789(12) 0.17901(6) 0.0280(3) Uani 1 1 d . . . . .
P4 P 0.77086(15) 0.05212(12) 0.32252(6) 0.0284(3) Uani 1 1 d . . . . .
C3 C 1.2053(8) 0.3733(6) 0.3450(3) 0.065(2) Uani 1 1 d . . . . .
H3A H 1.2761 0.4369 0.3746 0.078 Uiso 1 1 calc R U . . .
H3B H 1.2419 0.3795 0.3013 0.078 Uiso 1 1 calc R U . . .
H3C H 1.0946 0.3864 0.3469 0.078 Uiso 1 1 calc R U . . .
C7 C 0.2463(8) -0.2176(7) 0.1492(4) 0.070(2) Uani 1 1 d . . . . .
H7 H 0.2436 -0.1405 0.1334 0.084 Uiso 1 1 calc R U . . .
C8 C 0.5741(6) 0.0452(5) 0.2791(2) 0.0332(11) Uani 1 1 d . . . . .
H8A H 0.4891 -0.0168 0.2963 0.040 Uiso 1 1 calc R U . . .
H8B H 0.5439 0.1273 0.2863 0.040 Uiso 1 1 calc R U . . .
C9 C 0.7623(6) -0.1064(5) 0.3457(2) 0.0303(11) Uani 1 1 d . . . . .
H9 H 0.8507 -0.0982 0.3792 0.036 Uiso 1 1 calc R U . . .
C10 C 0.8601(6) 0.1263(5) 0.4563(2) 0.0353(12) Uani 1 1 d . . . . .
H10A H 0.8322 0.0379 0.4642 0.042 Uiso 1 1 calc R U . . .
H10B H 0.9745 0.1452 0.4448 0.042 Uiso 1 1 calc R U . . .
C11 C 0.7530(6) 0.1468(5) 0.3999(2) 0.0346(11) Uani 1 1 d . . . . .
H11 H 0.6387 0.1219 0.4123 0.041 Uiso 1 1 calc R U . . .
C12 C 0.5847(6) 0.0095(5) 0.2070(2) 0.0307(11) Uani 1 1 d . . . . .
H12A H 0.4963 0.0343 0.1834 0.037 Uiso 1 1 calc R U . . .
H12B H 0.5720 -0.0819 0.1981 0.037 Uiso 1 1 calc R U . . .
C13 C 0.7363(6) 0.2307(5) 0.1491(2) 0.0325(11) Uani 1 1 d . . . . .
H13 H 0.6359 0.2017 0.1212 0.039 Uiso 1 1 calc R U . . .
C14 C 0.6936(7) 0.3235(5) 0.2038(2) 0.0388(12) Uani 1 1 d . . . . .
H14A H 0.6083 0.2792 0.2294 0.047 Uiso 1 1 calc R U . . .
H14B H 0.7900 0.3583 0.2324 0.047 Uiso 1 1 calc R U . . .
C15 C 0.7988(6) -0.1993(5) 0.2897(2) 0.0340(11) Uani 1 1 d . . . . .
H15A H 0.7118 -0.2134 0.2559 0.041 Uiso 1 1 calc R U . . .
H15B H 0.9014 -0.1631 0.2708 0.041 Uiso 1 1 calc R U . . .
C16 C 0.2222(8) -0.2297(8) 0.2120(5) 0.076(3) Uani 1 1 d . . . . .
H16 H 0.2037 -0.1613 0.2401 0.092 Uiso 1 1 calc R U . . .
C17 C 0.8538(6) -0.1338(5) 0.1175(2) 0.0352(12) Uani 1 1 d . . . . .
H17A H 0.7633 -0.1847 0.1380 0.042 Uiso 1 1 calc R U . . .
H17B H 0.9494 -0.1162 0.1475 0.042 Uiso 1 1 calc R U . . .
C18 C 1.1236(6) 0.1380(5) 0.3310(2) 0.0373(12) Uani 1 1 d . . . . .
C19 C 0.8111(7) -0.3242(5) 0.3135(2) 0.0392(13) Uani 1 1 d . . . . .
H19A H 0.9029 -0.3114 0.3451 0.047 Uiso 1 1 calc R U . . .
H19B H 0.8302 -0.3831 0.2771 0.047 Uiso 1 1 calc R U . . .
C20 C 0.8910(7) -0.2073(5) 0.0551(2) 0.0384(12) Uani 1 1 d . . . . .
H20A H 0.9870 -0.1591 0.0364 0.046 Uiso 1 1 calc R U . . .
H20B H 0.9160 -0.2872 0.0648 0.046 Uiso 1 1 calc R U . . .
C21 C 0.7817(7) 0.2856(5) 0.3909(3) 0.0401(13) Uani 1 1 d . . . . .
H21A H 0.7024 0.2980 0.3582 0.048 Uiso 1 1 calc R U . . .
H21B H 0.8908 0.3120 0.3747 0.048 Uiso 1 1 calc R U . . .
C22 C 0.6042(7) -0.1642(5) 0.3765(3) 0.0436(14) Uani 1 1 d . . . . .
H22A H 0.5837 -0.1063 0.4131 0.052 Uiso 1 1 calc R U . . .
H22B H 0.5129 -0.1763 0.3447 0.052 Uiso 1 1 calc R U . . .
C23 C 0.8387(7) 0.2089(5) 0.5176(2) 0.0435(14) Uani 1 1 d . . . . .
H23A H 0.7260 0.1864 0.5307 0.052 Uiso 1 1 calc R U . . .
H23B H 0.9105 0.1944 0.5525 0.052 Uiso 1 1 calc R U . . .
C24 C 0.2504(11) -0.4416(9) 0.1937(7) 0.103(4) Uani 1 1 d . . . . .
H24 H 0.2500 -0.5198 0.2087 0.124 Uiso 1 1 calc R U . . .
C25 C 0.6669(6) -0.0353(5) 0.0543(2) 0.0379(12) Uani 1 1 d . . . . .
H25A H 0.6449 0.0452 0.0441 0.045 Uiso 1 1 calc R U . . .
H25B H 0.5693 -0.0816 0.0728 0.045 Uiso 1 1 calc R U . . .
C26 C 0.8093(6) -0.0112(5) 0.1039(2) 0.0314(11) Uani 1 1 d . . . . .
H26 H 0.9041 0.0362 0.0831 0.038 Uiso 1 1 calc R U . . .
C27 C 0.2740(9) -0.3127(10) 0.1091(4) 0.087(3) Uani 1 1 d . . . . .
H27 H 0.2918 -0.3019 0.0654 0.104 Uiso 1 1 calc R U . . .
C28 C 0.6134(8) -0.2899(5) 0.4000(3) 0.0496(15) Uani 1 1 d . . . . .
H28A H 0.6983 -0.2771 0.4345 0.060 Uiso 1 1 calc R U . . .
H28B H 0.5092 -0.3264 0.4176 0.060 Uiso 1 1 calc R U . . .
C29 C 0.7579(8) 0.4963(6) 0.1321(3) 0.0545(16) Uani 1 1 d . . . . .
H29A H 0.8563 0.5386 0.1581 0.065 Uiso 1 1 calc R U . . .
H29B H 0.7129 0.5605 0.1127 0.065 Uiso 1 1 calc R U . . .
C30 C 0.6346(7) 0.4290(5) 0.1751(3) 0.0470(14) Uani 1 1 d . . . . .
H30A H 0.5325 0.3943 0.1499 0.056 Uiso 1 1 calc R U . . .
H30B H 0.6124 0.4893 0.2102 0.056 Uiso 1 1 calc R U . . .
C31 C 1.3073(7) 0.1089(9) 0.4231(3) 0.067(2) Uani 1 1 d . . . . .
H31 H 1.3661 0.0796 0.4551 0.081 Uiso 1 1 calc R U . . .
C32 C 1.3164(7) 0.2329(9) 0.4154(3) 0.069(2) Uani 1 1 d . . . . .
H32 H 1.3840 0.3003 0.4411 0.083 Uiso 1 1 calc R U . . .
C33 C 0.2769(10) -0.4254(10) 0.1303(7) 0.109(4) Uani 1 1 d . . . . .
H33 H 0.2970 -0.4921 0.1014 0.130 Uiso 1 1 calc R U . . .
C34 C 0.8022(8) 0.4036(6) 0.0785(3) 0.0521(16) Uani 1 1 d . . . . .
H34A H 0.7065 0.3684 0.0496 0.063 Uiso 1 1 calc R U . . .
H34B H 0.8879 0.4478 0.0531 0.063 Uiso 1 1 calc R U . . .
C35 C 0.2247(9) -0.3427(12) 0.2350(5) 0.093(3) Uani 1 1 d . . . . .
H35 H 0.2087 -0.3518 0.2789 0.111 Uiso 1 1 calc R U . . .
C38 C 0.7027(7) -0.1106(6) -0.0078(3) 0.0463(15) Uani 1 1 d . . . . .
H38A H 0.6064 -0.1293 -0.0374 0.056 Uiso 1 1 calc R U . . .
H38B H 0.7924 -0.0603 -0.0290 0.056 Uiso 1 1 calc R U . . .
C39 C 0.7483(7) -0.2329(5) 0.0064(3) 0.0443(14) Uani 1 1 d . . . . .
H39A H 0.6547 -0.2871 0.0235 0.053 Uiso 1 1 calc R U . . .
H39B H 0.7769 -0.2771 -0.0337 0.053 Uiso 1 1 calc R U . . .
C40 C 0.6516(8) -0.3788(5) 0.3450(3) 0.0497(15) Uani 1 1 d . . . . .
H40A H 0.5618 -0.3969 0.3123 0.060 Uiso 1 1 calc R U . . .
H40B H 0.6608 -0.4581 0.3612 0.060 Uiso 1 1 calc R U . . .
C41 C 0.8610(7) 0.2981(5) 0.1073(3) 0.0460(14) Uani 1 1 d . . . . .
H41A H 0.8847 0.2381 0.0723 0.055 Uiso 1 1 calc R U . . .
H41B H 0.9621 0.3328 0.1332 0.055 Uiso 1 1 calc R U . . .
C42 C 0.8784(8) 0.3458(6) 0.5070(3) 0.0520(16) Uani 1 1 d . . . . .
H42A H 0.9922 0.3695 0.4953 0.062 Uiso 1 1 calc R U . . .
H42B H 0.8641 0.3976 0.5469 0.062 Uiso 1 1 calc R U . . .
C43 C 0.7669(8) 0.3685(5) 0.4533(3) 0.0511(15) Uani 1 1 d . . . . .
H43A H 0.7950 0.4570 0.4456 0.061 Uiso 1 1 calc R U . . .
H43B H 0.6539 0.3504 0.4665 0.061 Uiso 1 1 calc R U . . .
C44 C 1.2104(7) 0.2470(7) 0.3634(3) 0.0519(16) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r15'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r15'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.1 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.1'

#==============================================================================
# MOLECULAR GEOMETRY

_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
I1 Ni6 2.545(3) . ?
Ni6 C18 1.944(5) . ?
Ni6 P4 2.181(2) . ?
Ni6 P2 2.236(3) . ?
S36 C18 1.733(6) . ?
S36 C31 1.743(7) . ?
P2 C12 1.861(5) . ?
P2 C13 1.869(5) . ?
P2 C26 1.872(5) . ?
P4 C9 1.855(6) . ?
P4 C8 1.869(5) . ?
P4 C11 1.868(5) . ?
C3 C44 1.497(10) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C7 C27 1.340(11) . ?
C7 C16 1.358(11) . ?
C7 H7 0.9500 . ?
C8 C12 1.536(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C22 1.549(7) . ?
C9 C15 1.560(6) . ?
C9 H9 1.0000 . ?
C10 C23 1.537(7) . ?
C10 C11 1.541(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C21 1.536(7) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C41 1.516(7) . ?
C13 C14 1.558(7) . ?
C13 H13 1.0000 . ?
C14 C30 1.531(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C19 1.539(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C35 1.389(12) . ?
C16 H16 0.9500 . ?
C17 C26 1.532(7) . ?
C17 C20 1.544(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C44 1.378(8) . ?
C19 C40 1.555(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C39 1.528(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C43 1.542(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C28 1.538(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C42 1.522(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C33 1.382(14) . ?
C24 C35 1.380(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.540(7) . ?
C25 C38 1.544(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26 1.0000 . ?
C27 C33 1.370(14) . ?
C27 H27 0.9500 . ?
C28 C40 1.522(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.525(8) . ?
C29 C34 1.549(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.383(11) . ?
C31 H31 0.9500 . ?
C32 C44 1.441(9) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C41 1.532(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35 0.9500 . ?
C38 C39 1.536(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.530(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 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
C18 Ni6 P4 90.83(18) . . ?
C18 Ni6 P2 177.82(17) . . ?
P4 Ni6 P2 88.61(12) . . ?
C18 Ni6 I1 88.62(18) . . ?
P4 Ni6 I1 175.62(5) . . ?
P2 Ni6 I1 92.11(11) . . ?
C18 S36 C31 94.2(4) . . ?
C12 P2 C13 103.0(2) . . ?
C12 P2 C26 103.9(2) . . ?
C13 P2 C26 103.3(2) . . ?
C12 P2 Ni6 108.17(18) . . ?
C13 P2 Ni6 118.20(18) . . ?
C26 P2 Ni6 118.39(18) . . ?
C9 P4 C8 105.7(2) . . ?
C9 P4 C11 103.7(2) . . ?
C8 P4 C11 103.1(2) . . ?
C9 P4 Ni6 113.39(16) . . ?
C8 P4 Ni6 108.90(19) . . ?
C11 P4 Ni6 120.73(18) . . ?
C44 C3 H3A 109.5 . . ?
C44 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C44 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C27 C7 C16 121.0(9) . . ?
C27 C7 H7 119.5 . . ?
C16 C7 H7 119.5 . . ?
C12 C8 P4 111.0(3) . . ?
C12 C8 H8A 109.4 . . ?
P4 C8 H8A 109.4 . . ?
C12 C8 H8B 109.4 . . ?
P4 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C22 C9 C15 109.7(4) . . ?
C22 C9 P4 114.8(3) . . ?
C15 C9 P4 113.0(3) . . ?
C22 C9 H9 106.3 . . ?
C15 C9 H9 106.3 . . ?
P4 C9 H9 106.3 . . ?
C23 C10 C11 111.7(4) . . ?
C23 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
C23 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
C21 C11 C10 110.4(4) . . ?
C21 C11 P4 110.5(4) . . ?
C10 C11 P4 115.4(4) . . ?
C21 C11 H11 106.7 . . ?
C10 C11 H11 106.7 . . ?
P4 C11 H11 106.7 . . ?
C8 C12 P2 110.3(3) . . ?
C8 C12 H12A 109.6 . . ?
P2 C12 H12A 109.6 . . ?
C8 C12 H12B 109.6 . . ?
P2 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C41 C13 C14 110.5(4) . . ?
C41 C13 P2 115.8(4) . . ?
C14 C13 P2 112.6(4) . . ?
C41 C13 H13 105.7 . . ?
C14 C13 H13 105.7 . . ?
P2 C13 H13 105.7 . . ?
C30 C14 C13 109.8(4) . . ?
C30 C14 H14A 109.7 . . ?
C13 C14 H14A 109.7 . . ?
C30 C14 H14B 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C19 C15 C9 110.8(4) . . ?
C19 C15 H15A 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C19 C15 H15B 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C7 C16 C35 119.5(8) . . ?
C7 C16 H16 120.2 . . ?
C35 C16 H16 120.2 . . ?
C26 C17 C20 110.8(4) . . ?
C26 C17 H17A 109.5 . . ?
C20 C17 H17A 109.5 . . ?
C26 C17 H17B 109.5 . . ?
C20 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C44 C18 S36 108.3(5) . . ?
C44 C18 Ni6 130.2(5) . . ?
S36 C18 Ni6 121.5(3) . . ?
C15 C19 C40 109.3(4) . . ?
C15 C19 H19A 109.8 . . ?
C40 C19 H19A 109.8 . . ?
C15 C19 H19B 109.8 . . ?
C40 C19 H19B 109.8 . . ?
H19A C19 H19B 108.3 . . ?
C39 C20 C17 111.2(4) . . ?
C39 C20 H20A 109.4 . . ?
C17 C20 H20A 109.4 . . ?
C39 C20 H20B 109.4 . . ?
C17 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C11 C21 C43 112.8(5) . . ?
C11 C21 H21A 109.0 . . ?
C43 C21 H21A 109.0 . . ?
C11 C21 H21B 109.0 . . ?
C43 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C28 C22 C9 111.4(4) . . ?
C28 C22 H22A 109.3 . . ?
C9 C22 H22A 109.3 . . ?
C28 C22 H22B 109.3 . . ?
C9 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C42 C23 C10 110.8(5) . . ?
C42 C23 H23A 109.5 . . ?
C10 C23 H23A 109.5 . . ?
C42 C23 H23B 109.5 . . ?
C10 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C33 C24 C35 119.1(10) . . ?
C33 C24 H24 120.5 . . ?
C35 C24 H24 120.5 . . ?
C26 C25 C38 111.5(4) . . ?
C26 C25 H25A 109.3 . . ?
C38 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C38 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C17 C26 C25 110.6(4) . . ?
C17 C26 P2 112.2(3) . . ?
C25 C26 P2 114.7(3) . . ?
C17 C26 H26 106.2 . . ?
C25 C26 H26 106.2 . . ?
P2 C26 H26 106.2 . . ?
C7 C27 C33 120.9(9) . . ?
C7 C27 H27 119.5 . . ?
C33 C27 H27 119.5 . . ?
C40 C28 C22 110.2(5) . . ?
C40 C28 H28A 109.6 . . ?
C22 C28 H28A 109.6 . . ?
C40 C28 H28B 109.6 . . ?
C22 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C30 C29 C34 110.7(5) . . ?
C30 C29 H29A 109.5 . . ?
C34 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C34 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C29 C30 C14 112.1(5) . . ?
C29 C30 H30A 109.2 . . ?
C14 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
C14 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C32 C31 S36 110.2(5) . . ?
C32 C31 H31 124.9 . . ?
S36 C31 H31 124.9 . . ?
C31 C32 C44 111.5(6) . . ?
C31 C32 H32 124.2 . . ?
C44 C32 H32 124.2 . . ?
C24 C33 C27 119.7(9) . . ?
C24 C33 H33 120.1 . . ?
C27 C33 H33 120.1 . . ?
C41 C34 C29 110.5(5) . . ?
C41 C34 H34A 109.6 . . ?
C29 C34 H34A 109.6 . . ?
C41 C34 H34B 109.6 . . ?
C29 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C24 C35 C16 119.8(9) . . ?
C24 C35 H35 120.1 . . ?
C16 C35 H35 120.1 . . ?
C39 C38 C25 111.1(5) . . ?
C39 C38 H38A 109.4 . . ?
C25 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
C25 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C20 C39 C38 110.6(4) . . ?
C20 C39 H39A 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C20 C39 H39B 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
C28 C40 C19 112.0(5) . . ?
C28 C40 H40A 109.2 . . ?
C19 C40 H40A 109.2 . . ?
C28 C40 H40B 109.2 . . ?
C19 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C13 C41 C34 111.6(5) . . ?
C13 C41 H41A 109.3 . . ?
C34 C41 H41A 109.3 . . ?
C13 C41 H41B 109.3 . . ?
C34 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
C23 C42 C43 109.5(5) . . ?
C23 C42 H42A 109.8 . . ?
C43 C42 H42A 109.8 . . ?
C23 C42 H42B 109.8 . . ?
C43 C42 H42B 109.8 . . ?
H42A C42 H42B 108.2 . . ?
C42 C43 C21 111.1(5) . . ?
C42 C43 H43A 109.4 . . ?
C21 C43 H43A 109.4 . . ?
C42 C43 H43B 109.4 . . ?
C21 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
C18 C44 C32 115.7(7) . . ?
C18 C44 C3 123.6(6) . . ?
C32 C44 C3 120.6(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
C9 P4 C8 C12 -90.3(4) . . . . ?
C11 P4 C8 C12 161.2(4) . . . . ?
Ni6 P4 C8 C12 31.9(4) . . . . ?
C8 P4 C9 C22 -46.9(4) . . . . ?
C11 P4 C9 C22 61.1(4) . . . . ?
Ni6 P4 C9 C22 -166.2(3) . . . . ?
C8 P4 C9 C15 79.8(4) . . . . ?
C11 P4 C9 C15 -172.1(4) . . . . ?
Ni6 P4 C9 C15 -39.4(4) . . . . ?
C23 C10 C11 C21 53.2(6) . . . . ?
C23 C10 C11 P4 179.4(4) . . . . ?
C9 P4 C11 C21 172.1(4) . . . . ?
C8 P4 C11 C21 -77.9(4) . . . . ?
Ni6 P4 C11 C21 43.8(4) . . . . ?
C9 P4 C11 C10 46.0(4) . . . . ?
C8 P4 C11 C10 156.1(4) . . . . ?
Ni6 P4 C11 C10 -82.3(4) . . . . ?
P4 C8 C12 P2 -39.6(4) . . . . ?
C13 P2 C12 C8 -94.9(4) . . . . ?
C26 P2 C12 C8 157.6(3) . . . . ?
Ni6 P2 C12 C8 31.0(4) . . . . ?
C12 P2 C13 C41 -164.6(4) . . . . ?
C26 P2 C13 C41 -56.7(4) . . . . ?
Ni6 P2 C13 C41 76.3(4) . . . . ?
C12 P2 C13 C14 66.9(4) . . . . ?
C26 P2 C13 C14 174.9(4) . . . . ?
Ni6 P2 C13 C14 -52.2(4) . . . . ?
C41 C13 C14 C30 56.7(6) . . . . ?
P2 C13 C14 C30 -172.2(4) . . . . ?
C22 C9 C15 C19 -57.6(6) . . . . ?
P4 C9 C15 C19 172.9(3) . . . . ?
C27 C7 C16 C35 -0.6(11) . . . . ?
C31 S36 C18 C44 0.2(4) . . . . ?
C31 S36 C18 Ni6 -178.6(3) . . . . ?
C9 C15 C19 C40 57.4(6) . . . . ?
C26 C17 C20 C39 -57.3(6) . . . . ?
C10 C11 C21 C43 -51.7(6) . . . . ?
P4 C11 C21 C43 179.5(4) . . . . ?
C15 C9 C22 C28 56.9(6) . . . . ?
P4 C9 C22 C28 -174.7(4) . . . . ?
C11 C10 C23 C42 -58.2(6) . . . . ?
C20 C17 C26 C25 55.9(6) . . . . ?
C20 C17 C26 P2 -174.6(4) . . . . ?
C38 C25 C26 C17 -55.3(6) . . . . ?
C38 C25 C26 P2 176.5(4) . . . . ?
C12 P2 C26 C17 -74.5(4) . . . . ?
C13 P2 C26 C17 178.3(3) . . . . ?
Ni6 P2 C26 C17 45.4(4) . . . . ?
C12 P2 C26 C25 52.9(4) . . . . ?
C13 P2 C26 C25 -54.3(4) . . . . ?
Ni6 P2 C26 C25 172.8(3) . . . . ?
C16 C7 C27 C33 0.7(12) . . . . ?
C9 C22 C28 C40 -56.7(7) . . . . ?
C34 C29 C30 C14 56.1(7) . . . . ?
C13 C14 C30 C29 -56.4(6) . . . . ?
C18 S36 C31 C32 -0.7(5) . . . . ?
S36 C31 C32 C44 1.1(7) . . . . ?
C35 C24 C33 C27 -1.3(14) . . . . ?
C7 C27 C33 C24 0.2(14) . . . . ?
C30 C29 C34 C41 -55.2(7) . . . . ?
C33 C24 C35 C16 1.4(13) . . . . ?
C7 C16 C35 C24 -0.5(12) . . . . ?
C26 C25 C38 C39 55.4(6) . . . . ?
C17 C20 C39 C38 57.0(6) . . . . ?
C25 C38 C39 C20 -55.9(6) . . . . ?
C22 C28 C40 C19 57.0(7) . . . . ?
C15 C19 C40 C28 -57.6(6) . . . . ?
C14 C13 C41 C34 -57.7(6) . . . . ?
P2 C13 C41 C34 172.8(4) . . . . ?
C29 C34 C41 C13 56.8(7) . . . . ?
C10 C23 C42 C43 59.5(7) . . . . ?
C23 C42 C43 C21 -57.4(7) . . . . ?
C11 C21 C43 C42 54.6(7) . . . . ?
S36 C18 C44 C32 0.5(6) . . . . ?
Ni6 C18 C44 C32 179.1(4) . . . . ?
S36 C18 C44 C3 177.0(5) . . . . ?
Ni6 C18 C44 C3 -4.4(8) . . . . ?
C31 C32 C44 C18 -1.0(8) . . . . ?
C31 C32 C44 C3 -177.7(5) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_20171004-4
_audit_block_doi                 10.5517/ccdc.csd.cc1z0qmb
_database_code_depnum_ccdc_archive 'CCDC 1817952'
_audit_update_record             
;
2018-01-19 deposited with the CCDC.
2018-02-21 downloaded from the CCDC.
;
_audit_creation_date             2017-10-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.67(C39 H62 Ni P2 S Si), 0.33(C38.93 H61.47 Ni P2 S Si)'
_chemical_formula_sum            'C38.98 H61.83 Ni P2 S Si'
_chemical_formula_weight         711.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         NiP2SiSC39H62
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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                   10.9627(2)
_cell_length_b                   15.9681(3)
_cell_length_c                   35.1062(4)
_cell_angle_alpha                82.1370(10)
_cell_angle_beta                 82.6670(10)
_cell_angle_gamma                83.181(2)
_cell_volume                     6005.73(17)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    21408
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.3550
_cell_measurement_theta_min      3.8660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.398
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.31d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2302
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 -1 -3 0.0392
-4 1 -20 0.0476
7 1 4 0.0499
-1 -2 21 0.0647
-6 -4 4 0.0451
-1 10 -2 0.0019
3 2 -18 0.0236
1 -10 2 0.0352

_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.037
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7.1143 -1.1806 -3.3694 0.0798 0.3294 0.9408
-3.7225 1.1780 -19.7254 0.2275 0.9476 0.2245
7.1007 1.0848 4.2991 -0.0894 -0.3692 -0.9250
-0.6924 -2.2447 20.9769 -0.2125 -0.8874 0.4092
-6.4847 -3.5315 4.2927 -0.1702 -0.0311 0.9849
-0.9839 9.8441 -1.8264 0.9832 0.1824 0.0088
3.0067 1.9984 -17.9726 0.1242 0.6944 -0.6823
0.9946 -9.9953 1.9772 -0.9982 -0.1903 -0.0066

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            88967
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.953
_diffrn_reflns_theta_min         3.558
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  29.00   0.50    1.45    --  -42.80  37.00  90.00  186
  2  ω     -7.00  25.00   0.50    1.45    --  -42.80 100.00 141.00   64
  3  ω    -57.00 -32.00   0.50    9.45    -- -106.00  77.00 150.00   50
  4  ω    -70.00 -45.00   0.50    9.45    -- -106.00 100.00 141.00   50
  5  ω    -92.00 -58.00   0.50    9.45    -- -106.00  57.00  30.00   68
  6  ω    -61.00 -33.00   0.50    9.45    -- -106.00  57.00 -60.00   56
  7  ω    -60.00 -35.00   0.50    9.45    -- -106.00  77.00 -60.00   50
  8  ω    -68.00 -32.00   0.50    9.45    -- -106.00 125.00 -60.00   72
  9  ω    -75.00 -37.00   0.50    9.45    -- -106.00 125.00   0.00   76
 10  ω    -80.00 -33.00   0.50    9.45    -- -106.00 125.00 -90.00   94
 11  ω    -69.00 -42.00   0.50    9.45    -- -106.00 125.00-120.00   54
 12  ω    -78.00 -36.00   0.50    9.45    -- -106.00 125.00-180.00   84
 13  ω    -95.00 -25.00   0.50    1.45    --  -42.80 125.00-180.00  140
 14  ω    -99.00 -73.00   0.50    9.45    -- -106.00 125.00 -60.00   52
 15  ω   -115.00 -90.00   0.50    9.45    -- -106.00 125.00 -90.00   50
 16  ω   -103.00 -32.00   0.50    9.45    -- -106.00 125.00-150.00  142
 17  ω   -103.00 -72.00   0.50    9.45    -- -106.00  37.00 -30.00   62
 18  ω   -128.00 -80.00   0.50    9.45    -- -106.00  57.00 -60.00   96
 19  ω   -134.00 -33.00   0.50    9.45    -- -106.00  77.00  30.00  202
 20  ω    -79.00 -53.00   0.50    1.45    --  -42.80 100.00 141.00   52
 21  ω     72.00 117.00   0.50    1.45    --   42.80 125.00 -90.00   90
 22  ω     72.00 114.00   0.50    1.45    --   42.80 125.00-120.00   84
 23  ω     93.00 118.00   0.50    9.45    --   76.50 100.00 141.00   50
 24  ω    -20.00  40.00   0.50    1.45    --   42.80-100.00  36.00  120
 25  ω     32.00  57.00   0.50    9.45    --   76.50-100.00  36.00   50
 26  ω    -28.00  65.00   0.50    1.45    --   42.80 -57.00-120.00  186
 27  ω    -63.00 -38.00   0.50    1.45    --  -42.80 125.00  60.00   50
 28  ω   -106.00 -45.00   0.50    9.45    -- -106.00  37.00 150.00  122
 29  ω   -115.00 -70.00   0.50    9.45    -- -106.00 125.00 120.00   90
 30  ω   -114.00 -88.00   0.50    9.45    -- -106.00 125.00  60.00   52
 31  ω   -121.00 -83.00   0.50    9.45    -- -106.00 125.00   0.00   76
 32  ω   -126.00 -82.00   0.50    9.45    -- -106.00  77.00 -60.00   88
 33  ω   -121.00 -75.00   0.50    9.45    -- -106.00 125.00-120.00   92
 34  ω   -121.00 -96.00   0.50    9.45    -- -106.00 125.00-180.00   50
 35  ω   -127.00 -32.00   0.50    9.45    -- -106.00  57.00-180.00  190
 36  ω   -123.00 -75.00   0.50    9.45    -- -106.00 -19.00 -60.00   96
 37  ω   -139.00-113.00   0.50    9.45    -- -106.00-100.00  36.00   52
 38  ω   -166.00-118.00   0.50    9.45    -- -106.00 -57.00 150.00   96
 39  ω   -175.00-136.00   0.50    9.45    -- -106.00 -37.00  60.00   78
 40  ω   -175.00 -87.00   0.50    9.45    -- -106.00 -77.00  90.00  176
 41  ω   -101.00 -70.00   0.50    1.45    --  -42.80-125.00 150.00   62
 42  ω   -161.00 -83.00   0.50    9.45    -- -106.00 -99.00  60.00  156
 43  ω   -110.00 -82.00   0.50    1.45    --  -42.80-125.00 -90.00   56
 44  ω   -150.00 -95.00   0.50    9.45    -- -106.00 -99.00-120.00  110
 45  ω   -169.00-140.00   0.50    9.45    -- -106.00 -19.00 -60.00   58
 46  ω   -174.00 -83.00   0.50    9.45    -- -106.00 -57.00 -30.00  182
 47  ω   -135.00 -26.00   0.50    9.45    -- -106.00  19.00-150.00  218
 48  ω   -121.00 -89.00   0.50    9.45    -- -106.00 125.00  90.00   64
 49  ω   -135.00 -62.00   0.50    9.45    -- -106.00  77.00 150.00  146
 50  ω   -149.00 -92.00   0.50    9.45    -- -106.00 -77.00 120.00  114
 51  ω   -177.00-110.00   0.50    9.45    -- -106.00-125.00  60.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0270263000
_diffrn_orient_matrix_UB_12      0.0970565000
_diffrn_orient_matrix_UB_13      -0.0006376000
_diffrn_orient_matrix_UB_21      -0.0275567000
_diffrn_orient_matrix_UB_22      0.0079145000
_diffrn_orient_matrix_UB_23      -0.0423641000
_diffrn_orient_matrix_UB_31      -0.1371165000
_diffrn_orient_matrix_UB_32      -0.0102360000
_diffrn_orient_matrix_UB_33      0.0138856000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18504
_reflns_number_total             23970
_reflns_odcompleteness_completeness 99.30
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1245
_refine_ls_number_reflns         23970
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0632
_refine_ls_restrained_S_all      1.010
_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)+(0.0950P)²+1.7221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1585
_refine_ls_wR_factor_ref         0.1722
_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. Others
 Sof(C03L)=Sof(H03S)=Sof(H03T)=Sof(H03U)=Sof(C03N)=Sof(H03X)=Sof(H03Y)=
 Sof(H0GA)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(1)
 Sof(H01F)=Sof(C0AA)=Sof(H0AA)=Sof(C1AA)=Sof(H1AA)=Sof(H1AB)=Sof(C2AA)=
 Sof(H2AA)=Sof(H2AB)=Sof(C3AA)=Sof(H3AA)=Sof(H3AB)=Sof(C4AA)=Sof(H4AA)=
 Sof(H4AB)=1-FVAR(2)
 Sof(H01R)=Sof(C03H)=Sof(H03K)=Sof(H03L)=Sof(C03I)=Sof(H03M)=Sof(H03N)=
 Sof(C03J)=Sof(H03O)=Sof(H03P)=Sof(C03K)=Sof(H03Q)=Sof(H03R)=Sof(C03M)=
 Sof(H03V)=Sof(H03W)=FVAR(2)
3.a Ternary CH refined with riding coordinates:
 C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00L(H00L), C00M(H00M),
 C00N(H00N), C00P(H00P), C00S(H00S), C00V(H00V), C01R(H01R), C01R(H01F),
 C01S(H01S)
3.b Secondary CH2 refined with riding coordinates:
 C00K(H00C,H00D), C00Z(H00A,H00B), C010(H01V,H01W), C015(H01I,H01J), C018(H01K,
 H01L), C01A(H01M,H01N), C01B(H01X,H01Y), C01C(H01A,H01B), C01F(H01Z,H),
 C01H(H01,HA), C01J(H0CA,HB), C01K(H1CA,HC), C01M(H3CA,HD), C01O(H01P,H01Q),
 C01P(H01C,H01D), C01Q(H4CA,HE), C01T(H01G,H01H), C01U(H5CA,HF), C01W(H6CA,HG),
 C01X(H01T,H01U), C01Y(H7CA,HH), C01Z(H8CA,HI), C021(H02A,H02B), C022(H02C,
 H02D), C023(H02T,H02U), C024(H0DA,HL), C025(H1DA,HM), C028(H02V,H02X),
 C02B(H02Z,HN), C02C(H2DA,HO), C02D(H02,HP), C02E(H02E,H02F), C02F(H5AA,HQ),
 C02G(H6AA,HR), C02H(H3DA,HS), C02I(H7AA,HT), C02J(H02G,H02H), C02K(H02I,H02J),
 C02M(H5DA,HU), C02O(H02K,H02L), C02P(H9AA,HV), C02Q(H02M,H02N), C02T(H02O,
 H02P), C02U(H1BA,HY), C02V(H2BA,HZ), C02X(H6DA,H2EA), C02Y(H7DA,H3EA),
 C02Z(H02Q,H02R), C030(H03Z,H4EA), C031(H03A,H03B), C032(H03C,H03D), C033(H03,
 H5EA), C035(H8DA,H8EA), C036(H03E,H03F), C037(H03G,H03H), C038(H03I,H03J),
 C03B(H0EA,H3FA), C03C(H5BA,H4FA), C03D(H6BA,H5FA), C03F(H7BA,H8FA), C03G(H8BA,
 H9FA), C03H(H03K,H03L), C03I(H03M,H03N), C03J(H03O,H03P), C03K(H03Q,H03R),
 C03M(H03V,H03W), C1AA(H1AA,H1AB), C2AA(H2AA,H2AB), C3AA(H3AA,H3AB), C4AA(H4AA,
 H4AB)
3.c Aromatic/amide H refined with riding coordinates:
 C00T(H00T), C00U(H00U), C016(H016), C019(H019), C01E(H01E), C01G(H01O),
 C01I(H9BA), C01L(H2CA), C026(H026), C029(H029), C02A(H02Y), C02L(H4DA),
 C02N(H8AA), C02S(H02S), C02W(H02W), C0AA(H0AA)
3.d Idealised Me refined as rotating group:
 C020(H9CA,HJ,HK), C02R(H0BA,HW,HX), C034(H3BA,H6EA,H7EA), C039(H4BA,H9EA,
 H0FA), C03A(H9DA,H1FA,H2FA), C03E(H1EA,H6FA,H7FA), C03L(H03S,H03T,H03U),
 C03N(H03X,H03Y,H0GA), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni01 Ni 0.14495(4) 0.26780(3) 0.64173(2) 0.03267(12) Uani 1 1 d . . . . .
Ni02 Ni 0.82840(4) 0.27580(3) -0.04357(2) 0.03394(12) Uani 1 1 d . . . . .
Ni03 Ni 0.55745(4) 0.23266(3) 0.30655(2) 0.03612(12) Uani 1 1 d . . . . .
P004 P 0.68060(6) 0.32205(5) -0.07842(2) 0.03415(15) Uani 1 1 d . . . . .
P005 P 0.04504(7) 0.30989(5) 0.59245(2) 0.03626(16) Uani 1 1 d . . . . .
P006 P -0.02234(6) 0.28144(5) 0.68121(2) 0.03641(16) Uani 1 1 d . . . . .
P007 P 0.44194(7) 0.27937(5) 0.26171(2) 0.03749(16) Uani 1 1 d . . . . .
P008 P 0.70250(7) 0.27502(5) 0.00860(2) 0.03628(16) Uani 1 1 d . . . . .
P009 P 0.40023(7) 0.22841(5) 0.35010(2) 0.03945(17) Uani 1 1 d . . . . .
Si0A Si 0.37214(7) 0.20483(6) 0.70933(2) 0.04265(19) Uani 1 1 d . . . . .
Si0B Si 1.08925(8) 0.24448(6) -0.11754(3) 0.0457(2) Uani 1 1 d . . . . .
S00C S 0.60268(9) 0.31727(8) 0.55098(3) 0.0650(3) Uani 1 1 d . . . . .
S00D S 0.98806(9) 0.27372(8) 0.20109(3) 0.0671(3) Uani 1 1 d . . . . .
Si0E Si 0.80112(9) 0.14639(9) 0.36469(3) 0.0596(3) Uani 1 1 d . . . . .
S00F S 1.24541(11) 0.23838(9) 0.03832(4) 0.0779(3) Uani 1 1 d . . . . .
C00G C 0.6777(3) 0.43515(19) -0.09991(8) 0.0376(6) Uani 1 1 d . . . . .
H00G H 0.621364 0.444866 -0.119986 0.045 Uiso 1 1 calc R . . . .
C00H C 0.0523(3) 0.2420(2) 0.55309(9) 0.0420(7) Uani 1 1 d . . . . .
H00H H 0.138522 0.236598 0.541394 0.050 Uiso 1 1 calc R . . . .
C00I C 0.7256(3) 0.3360(2) 0.04833(9) 0.0427(7) Uani 1 1 d . . . . .
H00I H 0.652559 0.334019 0.067581 0.051 Uiso 1 1 calc R . . . .
C00J C 0.6605(3) 0.2694(2) -0.12084(9) 0.0390(6) Uani 1 1 d . . . . .
H00J H 0.725320 0.286956 -0.141279 0.047 Uiso 1 1 calc R . . . .
C00K C 0.6344(3) 0.4985(2) -0.07065(10) 0.0461(7) Uani 1 1 d . . . . .
H00C H 0.550059 0.490793 -0.059737 0.055 Uiso 1 1 calc R . . . .
H00D H 0.686177 0.487570 -0.049705 0.055 Uiso 1 1 calc R . . . .
C00L C 0.0729(3) 0.4157(2) 0.56614(9) 0.0453(7) Uani 1 1 d . . . . .
H00L H 0.011245 0.431727 0.547823 0.054 Uiso 1 1 calc R . . . .
C00M C -0.0228(3) 0.3504(2) 0.71983(9) 0.0428(7) Uani 1 1 d . . . . .
H00M H 0.023864 0.316501 0.739635 0.051 Uiso 1 1 calc R . . . .
C00N C 0.4686(3) 0.3831(2) 0.23248(9) 0.0421(7) Uani 1 1 d . . . . .
H00N H 0.397940 0.402113 0.217832 0.051 Uiso 1 1 calc R . . . .
C00O C 1.0798(3) 0.1495(2) 0.02264(8) 0.0382(6) Uani 1 1 d . . . . .
C00P C 0.4304(3) 0.2086(2) 0.22479(9) 0.0415(6) Uani 1 1 d . . . . .
H00P H 0.513967 0.197722 0.211609 0.050 Uiso 1 1 calc R . . . .
C00Q C 0.9863(3) 0.2538(2) -0.07228(9) 0.0410(7) Uani 1 1 d . . . . .
C00R C 0.4333(3) 0.2135(2) 0.56435(9) 0.0415(7) Uani 1 1 d . . . . .
C00S C 0.6791(3) 0.1668(2) 0.03365(9) 0.0394(6) Uani 1 1 d . . . . .
H00S H 0.759124 0.143458 0.042315 0.047 Uiso 1 1 calc R . . . .
C00T C 1.0072(3) 0.0817(2) 0.02706(10) 0.0453(7) Uani 1 1 d . . . . .
H00T H 0.949120 0.080354 0.010092 0.054 Uiso 1 1 calc R . . . .
C00U C 0.3666(3) 0.1478(2) 0.55814(10) 0.0462(7) Uani 1 1 d . . . . .
H00U H 0.299512 0.132445 0.575638 0.055 Uiso 1 1 calc R . . . .
C00V C -0.0930(3) 0.1864(2) 0.70728(9) 0.0442(7) Uani 1 1 d . . . . .
H00V H -0.175715 0.205150 0.719235 0.053 Uiso 1 1 calc R . . . .
C00W C 0.9946(3) 0.2417(2) -0.03541(9) 0.0412(7) Uani 1 1 d . . . . .
C00X C 0.2939(3) 0.2392(2) 0.66571(9) 0.0376(6) Uani 1 1 d . . . . .
C00Y C 0.8215(3) 0.1693(2) 0.22333(10) 0.0454(7) Uani 1 1 d . . . . .
C00Z C 0.0219(3) 0.1528(2) 0.56971(10) 0.0468(7) Uani 1 1 d . . . . .
H00A H -0.062650 0.155449 0.582016 0.056 Uiso 1 1 calc R . . . .
H00B H 0.075904 0.130042 0.589315 0.056 Uiso 1 1 calc R . . . .
C010 C 0.5468(3) 0.3213(2) -0.00486(9) 0.0426(7) Uani 1 1 d . . . . .
H01V H 0.483565 0.292877 0.012220 0.051 Uiso 1 1 calc R . . . .
H01W H 0.534868 0.381037 -0.001324 0.051 Uiso 1 1 calc R . . . .
C011 C 0.5337(3) 0.2351(3) 0.53731(10) 0.0525(8) Uani 1 1 d . . . . .
C012 C 1.0789(3) 0.2231(2) -0.00625(9) 0.0421(7) Uani 1 1 d . . . . .
C013 C 0.4150(3) 0.2620(2) 0.59656(9) 0.0391(6) Uani 1 1 d . . . . .
C014 C 0.3166(3) 0.25377(19) 0.62822(9) 0.0371(6) Uani 1 1 d . . . . .
C015 C 0.0574(4) 0.4826(2) 0.59433(11) 0.0550(8) Uani 1 1 d . . . . .
H01I H -0.026032 0.485413 0.607490 0.066 Uiso 1 1 calc R . . . .
H01J H 0.114169 0.465701 0.613718 0.066 Uiso 1 1 calc R . . . .
C016 C 0.8996(3) 0.2784(3) 0.24569(11) 0.0540(8) Uani 1 1 d . . . . .
H016 H 0.909554 0.316767 0.262463 0.065 Uiso 1 1 calc R . . . .
C017 C 0.7266(3) 0.2157(2) 0.28791(9) 0.0414(7) Uani 1 1 d . . . . .
C018 C -0.0264(4) 0.2776(2) 0.52019(10) 0.0506(8) Uani 1 1 d . . . . .
H01K H -0.112886 0.284556 0.530512 0.061 Uiso 1 1 calc R . . . .
H01L H -0.002552 0.333013 0.508866 0.061 Uiso 1 1 calc R . . . .
C019 C 0.5008(3) 0.3189(3) 0.59320(10) 0.0505(8) Uani 1 1 d . . . . .
H019 H 0.504364 0.354911 0.611645 0.061 Uiso 1 1 calc R . . . .
C01A C -0.1457(3) 0.3383(2) 0.65236(9) 0.0437(7) Uani 1 1 d . . . . .
H01M H -0.224886 0.319635 0.663590 0.052 Uiso 1 1 calc R . . . .
H01N H -0.149476 0.398843 0.653806 0.052 Uiso 1 1 calc R . . . .
C01B C 0.5857(3) 0.1601(2) 0.07003(10) 0.0513(8) Uani 1 1 d . . . . .
H01X H 0.504022 0.182565 0.063314 0.062 Uiso 1 1 calc R . . . .
H01Y H 0.607880 0.193920 0.088564 0.062 Uiso 1 1 calc R . . . .
C01C C 0.2803(3) 0.2991(2) 0.28528(10) 0.0471(7) Uani 1 1 d . . . . .
H01A H 0.262904 0.358711 0.288774 0.057 Uiso 1 1 calc R . . . .
H01B H 0.223103 0.286236 0.268493 0.057 Uiso 1 1 calc R . . . .
C01D C 0.8149(3) 0.2211(2) 0.25392(10) 0.0433(7) Uani 1 1 d . . . . .
C01E C 0.7520(3) 0.1025(2) 0.22102(11) 0.0525(8) Uani 1 1 d . . . . .
H01E H 0.691221 0.087558 0.240969 0.063 Uiso 1 1 calc R . . . .
C01F C 0.8078(3) 0.4511(2) -0.11917(10) 0.0486(8) Uani 1 1 d . . . . .
H01Z H 0.865535 0.438034 -0.099890 0.058 Uiso 1 1 calc R . . . .
H H 0.832595 0.413140 -0.138762 0.058 Uiso 1 1 calc R . . . .
C01G C 0.4010(4) 0.1063(3) 0.52603(13) 0.0612(9) Uani 1 1 d . . . . .
H01O H 0.357153 0.062487 0.521971 0.073 Uiso 1 1 calc R . . . .
C01H C 0.6408(4) 0.5896(2) -0.08977(11) 0.0526(8) Uani 1 1 d . . . . .
H01 H 0.615523 0.628275 -0.070529 0.063 Uiso 1 1 calc R . . . .
HA H 0.583979 0.601905 -0.109329 0.063 Uiso 1 1 calc R . . . .
C01I C 1.0227(4) 0.0167(3) 0.05683(12) 0.0590(9) Uani 1 1 d . . . . .
H9BA H 0.975019 -0.028708 0.059719 0.071 Uiso 1 1 calc R . . . .
C01J C 0.8389(3) 0.2954(2) 0.06803(10) 0.0503(8) Uani 1 1 d . . . . .
H0CA H 0.910439 0.292199 0.048723 0.060 Uiso 1 1 calc R . . . .
HB H 0.825296 0.237953 0.079369 0.060 Uiso 1 1 calc R . . . .
C01K C 0.7405(4) 0.4288(2) 0.03302(10) 0.0511(8) Uani 1 1 d . . . . .
H1CA H 0.666259 0.454635 0.021944 0.061 Uiso 1 1 calc R . . . .
HC H 0.809210 0.431537 0.012694 0.061 Uiso 1 1 calc R . . . .
C01L C 1.1822(3) 0.0842(3) 0.07897(10) 0.0572(9) Uani 1 1 d . . . . .
H2CA H 1.240013 0.085207 0.096067 0.069 Uiso 1 1 calc R . . . .
C01M C 0.7710(4) 0.6035(2) -0.10841(11) 0.0545(8) Uani 1 1 d . . . . .
H3CA H 0.772082 0.661461 -0.121023 0.065 Uiso 1 1 calc R . . . .
HD H 0.826828 0.595397 -0.088587 0.065 Uiso 1 1 calc R . . . .
C01N C 1.1660(3) 0.1491(2) 0.04867(10) 0.0474(7) Uani 1 1 d . . . . .
C01O C -0.1233(3) 0.3229(2) 0.60987(9) 0.0429(7) Uani 1 1 d . . . . .
H01P H -0.163444 0.370408 0.594192 0.051 Uiso 1 1 calc R . . . .
H01Q H -0.159932 0.272102 0.606847 0.051 Uiso 1 1 calc R . . . .
C01P C 0.3925(3) 0.1228(2) 0.24427(10) 0.0462(7) Uani 1 1 d . . . . .
H01C H 0.448724 0.099271 0.263140 0.055 Uiso 1 1 calc R . . . .
H01D H 0.310017 0.130632 0.257889 0.055 Uiso 1 1 calc R . . . .
C01Q C 0.5324(3) 0.3122(2) -0.04669(9) 0.0405(6) Uani 1 1 d . . . . .
H4CA H 0.470065 0.355814 -0.056047 0.049 Uiso 1 1 calc R . . . .
HE H 0.504479 0.257303 -0.047806 0.049 Uiso 1 1 calc R . . . .
C01R C 0.3729(4) 0.3066(2) 0.38577(11) 0.0561(9) Uani 1 1 d . . . . .
H01R H 0.292927 0.296509 0.400656 0.067 Uiso 0.681(6) 1 calc R . P A 1
H01F H 0.406274 0.274082 0.408572 0.067 Uiso 0.319(6) 1 calc R . P A 2
C01S C 0.3863(3) 0.1242(2) 0.38099(10) 0.0469(7) Uani 1 1 d . . . . .
H01S H 0.456493 0.115176 0.396291 0.056 Uiso 1 1 calc R . . . .
C01T C 0.2601(3) 0.2448(3) 0.32466(10) 0.0500(8) Uani 1 1 d . . . . .
H01G H 0.236898 0.189996 0.320877 0.060 Uiso 1 1 calc R . . . .
H01H H 0.192591 0.272448 0.340600 0.060 Uiso 1 1 calc R . . . .
C01U C 0.6532(3) 0.1083(2) 0.00503(9) 0.0471(7) Uani 1 1 d . . . . .
H5CA H 0.574158 0.128062 -0.004411 0.057 Uiso 1 1 calc R . . . .
HF H 0.716558 0.111021 -0.016962 0.057 Uiso 1 1 calc R . . . .
C01V C 0.9126(3) 0.1897(3) 0.19256(11) 0.0532(8) Uani 1 1 d . . . . .
C01W C 0.5583(3) 0.0100(3) 0.06008(11) 0.0553(9) Uani 1 1 d . . . . .
H6CA H 0.475237 0.025361 0.052931 0.066 Uiso 1 1 calc R . . . .
HG H 0.563327 -0.048333 0.072412 0.066 Uiso 1 1 calc R . . . .
C01X C -0.1495(3) 0.3785(3) 0.74069(12) 0.0635(11) Uani 1 1 d . . . . .
H01T H -0.199913 0.412670 0.722335 0.076 Uiso 1 1 calc R . . . .
H01U H -0.191276 0.328946 0.751541 0.076 Uiso 1 1 calc R . . . .
C01Y C 0.5660(4) 0.1547(3) -0.16679(13) 0.0621(10) Uani 1 1 d . . . . .
H7CA H 0.498027 0.131362 -0.149817 0.074 Uiso 1 1 calc R . . . .
HH H 0.573242 0.130489 -0.190955 0.074 Uiso 1 1 calc R . . . .
C01Z C 0.5834(4) 0.0677(3) 0.08834(11) 0.0557(9) Uani 1 1 d . . . . .
H8CA H 0.662306 0.047734 0.097860 0.067 Uiso 1 1 calc R . . . .
HI H 0.519899 0.064678 0.110284 0.067 Uiso 1 1 calc R . . . .
C020 C 1.1454(4) 0.3490(3) -0.13790(14) 0.0718(12) Uani 1 1 d . . . . .
H9CA H 1.075945 0.390812 -0.141450 0.108 Uiso 1 1 calc GR . . . .
HJ H 1.194077 0.343776 -0.162366 0.108 Uiso 1 1 calc GR . . . .
HK H 1.195189 0.366330 -0.120340 0.108 Uiso 1 1 calc GR . . . .
C021 C 0.3467(4) 0.2454(2) 0.19299(11) 0.0541(8) Uani 1 1 d . . . . .
H02A H 0.262509 0.257453 0.204719 0.065 Uiso 1 1 calc R . . . .
H02B H 0.374897 0.298323 0.179855 0.065 Uiso 1 1 calc R . . . .
C022 C 0.5861(3) 0.3742(2) 0.20389(10) 0.0499(8) Uani 1 1 d . . . . .
H02C H 0.575526 0.335696 0.185747 0.060 Uiso 1 1 calc R . . . .
H02D H 0.655266 0.350032 0.217921 0.060 Uiso 1 1 calc R . . . .
C023 C 0.0374(4) 0.0933(3) 0.53823(12) 0.0563(9) Uani 1 1 d . . . . .
H02T H 0.123821 0.085389 0.527960 0.068 Uiso 1 1 calc R . . . .
H02U H 0.012119 0.038245 0.549482 0.068 Uiso 1 1 calc R . . . .
C024 C 0.6848(4) 0.1738(2) -0.11199(12) 0.0559(9) Uani 1 1 d . . . . .
H0DA H 0.621718 0.152989 -0.092160 0.067 Uiso 1 1 calc R . . . .
HL H 0.764334 0.159326 -0.102143 0.067 Uiso 1 1 calc R . . . .
C025 C 0.6512(4) 0.0167(2) 0.02367(11) 0.0536(8) Uani 1 1 d . . . . .
H1DA H 0.733065 -0.005319 0.030385 0.064 Uiso 1 1 calc R . . . .
HM H 0.629294 -0.017600 0.005305 0.064 Uiso 1 1 calc R . . . .
C026 C 1.1088(4) 0.0182(3) 0.08262(12) 0.0602(10) Uani 1 1 d . . . . .
H026 H 1.117147 -0.025967 0.102636 0.072 Uiso 1 1 calc R . . . .
C027 C 0.7125(3) 0.1945(2) 0.32537(9) 0.0418(7) Uani 1 1 d . . . . .
C028 C -0.1067(3) 0.1250(3) 0.67867(10) 0.0517(8) Uani 1 1 d . . . . .
H02V H -0.162703 0.152555 0.660393 0.062 Uiso 1 1 calc R . . . .
H02X H -0.026890 0.111540 0.664230 0.062 Uiso 1 1 calc R . . . .
C029 C 0.7738(4) 0.0588(3) 0.18900(14) 0.0667(11) Uani 1 1 d . . . . .
H029 H 0.727461 0.014382 0.187589 0.080 Uiso 1 1 calc R . . . .
C02A C 0.5691(4) 0.1930(3) 0.50510(11) 0.0662(11) Uani 1 1 d . . . . .
H02Y H 0.636940 0.207384 0.487712 0.079 Uiso 1 1 calc R . . . .
C02B C -0.0399(4) 0.1296(3) 0.50546(12) 0.0627(10) Uani 1 1 d . . . . .
H02Z H -0.024248 0.092871 0.485154 0.075 Uiso 1 1 calc R . . . .
HN H -0.127013 0.131451 0.515113 0.075 Uiso 1 1 calc R . . . .
C02C C 0.8147(4) 0.5424(2) -0.13780(11) 0.0567(9) Uani 1 1 d . . . . .
H2DA H 0.899269 0.550373 -0.148395 0.068 Uiso 1 1 calc R . . . .
HO H 0.763548 0.554072 -0.158895 0.068 Uiso 1 1 calc R . . . .
C02D C -0.0170(3) 0.1420(3) 0.73936(11) 0.0543(8) Uani 1 1 d . . . . .
H02 H 0.067849 0.128950 0.728395 0.065 Uiso 1 1 calc R . . . .
HP H -0.016767 0.180335 0.758545 0.065 Uiso 1 1 calc R . . . .
C02E C 0.4043(4) 0.0525(2) 0.35540(10) 0.0511(8) Uani 1 1 d . . . . .
H02E H 0.339084 0.060271 0.338584 0.061 Uiso 1 1 calc R . . . .
H02F H 0.482686 0.054927 0.339204 0.061 Uiso 1 1 calc R . . . .
C02F C 0.2019(4) 0.4143(3) 0.54318(12) 0.0610(10) Uani 1 1 d . . . . .
H5AA H 0.263823 0.394835 0.560707 0.073 Uiso 1 1 calc R . . . .
HQ H 0.208663 0.374415 0.524330 0.073 Uiso 1 1 calc R . . . .
C02G C 0.0487(4) 0.4268(2) 0.70470(12) 0.0554(8) Uani 1 1 d . . . . .
H6AA H 0.005889 0.462657 0.684929 0.067 Uiso 1 1 calc R . . . .
HR H 0.130144 0.407169 0.692936 0.067 Uiso 1 1 calc R . . . .
C02H C 0.5379(4) 0.2933(3) -0.13806(13) 0.0613(10) Uani 1 1 d . . . . .
H3DA H 0.524831 0.354500 -0.144454 0.074 Uiso 1 1 calc R . . . .
HS H 0.470510 0.275703 -0.119100 0.074 Uiso 1 1 calc R . . . .
C02I C -0.1557(4) 0.0431(3) 0.69875(13) 0.0642(10) Uani 1 1 d . . . . .
H7AA H -0.240017 0.055553 0.710291 0.077 Uiso 1 1 calc R . . . .
HT H -0.156544 0.004424 0.679780 0.077 Uiso 1 1 calc R . . . .
C02J C 0.4792(4) 0.4496(2) 0.25940(11) 0.0551(8) Uani 1 1 d . . . . .
H02G H 0.402022 0.457573 0.276018 0.066 Uiso 1 1 calc R . . . .
H02H H 0.544003 0.428784 0.275757 0.066 Uiso 1 1 calc R . . . .
C02K C 0.6147(4) 0.4605(3) 0.18151(11) 0.0560(9) Uani 1 1 d . . . . .
H02I H 0.692183 0.453218 0.164957 0.067 Uiso 1 1 calc R . . . .
H02J H 0.550108 0.481530 0.165110 0.067 Uiso 1 1 calc R . . . .
C02L C 1.1636(4) 0.2745(3) -0.00114(14) 0.0651(11) Uani 1 1 d . . . . .
H4DA H 1.176866 0.324597 -0.017265 0.078 Uiso 1 1 calc R . . . .
C02M C 0.7639(4) 0.4788(3) 0.06534(12) 0.0625(10) Uani 1 1 d . . . . .
H5DA H 0.776010 0.536891 0.054609 0.075 Uiso 1 1 calc R . . . .
HU H 0.692308 0.480134 0.084673 0.075 Uiso 1 1 calc R . . . .
C02N C 0.5013(4) 0.1291(3) 0.49939(12) 0.0710(12) Uani 1 1 d . . . . .
H8AA H 0.522627 0.100963 0.477597 0.085 Uiso 1 1 calc R . . . .
C02O C 0.3941(4) 0.0607(2) 0.21492(11) 0.0540(8) Uani 1 1 d . . . . .
H02K H 0.364802 0.008057 0.228008 0.065 Uiso 1 1 calc R . . . .
H02L H 0.478353 0.047829 0.203380 0.065 Uiso 1 1 calc R . . . .
C02P C -0.0768(4) 0.0008(3) 0.72992(14) 0.0671(11) Uani 1 1 d . . . . .
H9AA H -0.112432 -0.049705 0.742948 0.081 Uiso 1 1 calc R . . . .
HV H 0.005544 -0.016524 0.718072 0.081 Uiso 1 1 calc R . . . .
C02Q C 0.2705(4) 0.1178(3) 0.41010(12) 0.0608(10) Uani 1 1 d . . . . .
H02M H 0.197692 0.128197 0.396413 0.073 Uiso 1 1 calc R . . . .
H02N H 0.265838 0.160933 0.427330 0.073 Uiso 1 1 calc R . . . .
C02R C 0.5332(3) 0.2374(3) 0.70105(13) 0.0676(11) Uani 1 1 d . . . . .
H0BA H 0.578701 0.211368 0.679749 0.101 Uiso 1 1 calc GR . . . .
HW H 0.573663 0.219503 0.723934 0.101 Uiso 1 1 calc GR . . . .
HX H 0.529796 0.298136 0.695227 0.101 Uiso 1 1 calc GR . . . .
C02S C 0.9351(4) 0.1449(3) 0.16033(11) 0.0634(11) Uani 1 1 d . . . . .
H02S H 0.996575 0.158502 0.140363 0.076 Uiso 1 1 calc R . . . .
C02T C 0.6239(4) 0.5251(3) 0.20851(13) 0.0612(10) Uani 1 1 d . . . . .
H02O H 0.694576 0.507313 0.222823 0.073 Uiso 1 1 calc R . . . .
H02P H 0.636889 0.579598 0.193445 0.073 Uiso 1 1 calc R . . . .
C02U C -0.0683(4) 0.0601(3) 0.75904(12) 0.0656(10) Uani 1 1 d . . . . .
H1BA H -0.014966 0.032351 0.778047 0.079 Uiso 1 1 calc R . . . .
HY H -0.149770 0.073673 0.772469 0.079 Uiso 1 1 calc R . . . .
C02V C -0.0091(4) 0.2179(3) 0.48903(11) 0.0613(10) Uani 1 1 d . . . . .
H2BA H -0.061810 0.240484 0.469054 0.074 Uiso 1 1 calc R . . . .
HZ H 0.076008 0.215117 0.477188 0.074 Uiso 1 1 calc R . . . .
C02W C 0.8642(4) 0.0804(3) 0.15897(13) 0.0682(11) Uani 1 1 d . . . . .
H02W H 0.876836 0.050639 0.137574 0.082 Uiso 1 1 calc R . . . .
C02X C 0.8777(5) 0.4379(3) 0.08431(14) 0.0692(11) Uani 1 1 d . . . . .
H6DA H 0.950403 0.441653 0.065511 0.083 Uiso 1 1 calc R . . . .
H2EA H 0.888480 0.468716 0.105413 0.083 Uiso 1 1 calc R . . . .
C02Y C 0.8656(4) 0.3458(3) 0.09964(12) 0.0617(10) Uani 1 1 d . . . . .
H7DA H 0.799133 0.342531 0.120698 0.074 Uiso 1 1 calc R . . . .
H3EA H 0.941599 0.320609 0.109819 0.074 Uiso 1 1 calc R . . . .
C02Z C 0.3496(5) 0.1827(3) 0.16376(12) 0.0667(11) Uani 1 1 d . . . . .
H02Q H 0.293403 0.205657 0.144804 0.080 Uiso 1 1 calc R . . . .
H02R H 0.432239 0.175238 0.150227 0.080 Uiso 1 1 calc R . . . .
C030 C -0.1345(4) 0.4301(4) 0.77283(13) 0.0739(13) Uani 1 1 d . . . . .
H03Z H -0.091571 0.393806 0.792471 0.089 Uiso 1 1 calc R . . . .
H4EA H -0.215568 0.449857 0.784804 0.089 Uiso 1 1 calc R . . . .
C031 C 0.3129(4) 0.0972(3) 0.18319(12) 0.0627(10) Uani 1 1 d . . . . .
H03A H 0.320466 0.057988 0.163999 0.075 Uiso 1 1 calc R . . . .
H03B H 0.227182 0.103519 0.194298 0.075 Uiso 1 1 calc R . . . .
C032 C 0.2865(4) -0.0400(3) 0.40770(13) 0.0655(10) Uani 1 1 d . . . . .
H03C H 0.290171 -0.095013 0.423368 0.079 Uiso 1 1 calc R . . . .
H03D H 0.215115 -0.034509 0.393474 0.079 Uiso 1 1 calc R . . . .
C033 C 0.0620(4) 0.4787(3) 0.73714(14) 0.0669(11) Uani 1 1 d . . . . .
H03 H 0.112694 0.444765 0.755467 0.080 Uiso 1 1 calc R . . . .
H5EA H 0.103303 0.528483 0.726340 0.080 Uiso 1 1 calc R . . . .
C034 C 0.2885(4) 0.2514(3) 0.75235(11) 0.0672(12) Uani 1 1 d . . . . .
H3BA H 0.285513 0.312200 0.747731 0.101 Uiso 1 1 calc GR . . . .
H6EA H 0.331068 0.230841 0.774597 0.101 Uiso 1 1 calc GR . . . .
H7EA H 0.205902 0.235062 0.756899 0.101 Uiso 1 1 calc GR . . . .
C035 C 0.5386(5) 0.2504(3) -0.17455(14) 0.0736(13) Uani 1 1 d . . . . .
H8DA H 0.458687 0.263966 -0.184238 0.088 Uiso 1 1 calc R . . . .
H8EA H 0.600533 0.272670 -0.194377 0.088 Uiso 1 1 calc R . . . .
C036 C 0.5082(4) 0.5347(3) 0.23657(13) 0.0631(10) Uani 1 1 d . . . . .
H03E H 0.439115 0.558557 0.222409 0.076 Uiso 1 1 calc R . . . .
H03F H 0.518765 0.573944 0.254415 0.076 Uiso 1 1 calc R . . . .
C037 C 0.2726(4) 0.0300(3) 0.43385(12) 0.0667(11) Uani 1 1 d . . . . .
H03G H 0.340879 0.021852 0.449486 0.080 Uiso 1 1 calc R . . . .
H03H H 0.196485 0.026587 0.451158 0.080 Uiso 1 1 calc R . . . .
C038 C 0.4023(4) -0.0347(3) 0.37963(13) 0.0635(10) Uani 1 1 d . . . . .
H03I H 0.407511 -0.078195 0.362563 0.076 Uiso 1 1 calc R . . . .
H03J H 0.473904 -0.045559 0.393880 0.076 Uiso 1 1 calc R . . . .
C039 C 0.3794(5) 0.0868(3) 0.71975(15) 0.0733(12) Uani 1 1 d . . . . .
H4BA H 0.297187 0.069796 0.723031 0.110 Uiso 1 1 calc GR . . . .
H9EA H 0.417573 0.068205 0.743006 0.110 Uiso 1 1 calc GR . . . .
H0FA H 0.427100 0.061545 0.698564 0.110 Uiso 1 1 calc GR . . . .
C03A C 1.0116(4) 0.2063(4) -0.15507(13) 0.0739(13) Uani 1 1 d . . . . .
H9DA H 0.981040 0.152830 -0.145055 0.111 Uiso 1 1 calc GR . . . .
H1FA H 1.069735 0.199380 -0.177578 0.111 Uiso 1 1 calc GR . . . .
H2FA H 0.943869 0.247140 -0.161959 0.111 Uiso 1 1 calc GR . . . .
C03B C 0.6841(4) 0.1309(3) -0.14831(14) 0.0666(11) Uani 1 1 d . . . . .
H0EA H 0.753257 0.146949 -0.166913 0.080 Uiso 1 1 calc R . . . .
H3FA H 0.695219 0.069761 -0.141560 0.080 Uiso 1 1 calc R . . . .
C03C C 0.0821(5) 0.5701(3) 0.57362(14) 0.0717(11) Uani 1 1 d . . . . .
H5BA H 0.076148 0.609687 0.592561 0.086 Uiso 1 1 calc R . . . .
H4FA H 0.019341 0.589771 0.556398 0.086 Uiso 1 1 calc R . . . .
C03D C 0.2274(4) 0.5024(3) 0.52219(15) 0.0744(13) Uani 1 1 d . . . . .
H6BA H 0.311576 0.499818 0.509612 0.089 Uiso 1 1 calc R . . . .
H5FA H 0.172105 0.518943 0.502350 0.089 Uiso 1 1 calc R . . . .
C03E C 1.2257(4) 0.1668(3) -0.10698(16) 0.0834(16) Uani 1 1 d . . . . .
H1EA H 1.260718 0.181370 -0.085367 0.125 Uiso 1 1 calc GR . . . .
H6FA H 1.286461 0.168379 -0.129241 0.125 Uiso 1 1 calc GR . . . .
H7FA H 1.199896 0.110622 -0.100885 0.125 Uiso 1 1 calc GR . . . .
C03F C -0.0626(5) 0.5062(3) 0.75793(15) 0.0783(14) Uani 1 1 d . . . . .
H7BA H -0.109658 0.545666 0.740377 0.094 Uiso 1 1 calc R . . . .
H8FA H -0.051079 0.535332 0.779504 0.094 Uiso 1 1 calc R . . . .
C03G C 0.2088(5) 0.5692(3) 0.55040(16) 0.0786(13) Uani 1 1 d . . . . .
H8BA H 0.272022 0.557147 0.567946 0.094 Uiso 1 1 calc R . . . .
H9FA H 0.218013 0.624894 0.536022 0.094 Uiso 1 1 calc R . . . .
C03H C 0.3336(7) 0.4650(4) 0.3931(2) 0.0642(17) Uani 0.681(6) 1 d . . P A 1
H03K H 0.334071 0.521463 0.378856 0.077 Uiso 0.681(6) 1 calc R . P A 1
H03L H 0.252969 0.461116 0.407897 0.077 Uiso 0.681(6) 1 calc R . P A 1
C03I C 0.3552(5) 0.3989(3) 0.36463(16) 0.0529(13) Uani 0.681(6) 1 d . . P A 1
H03M H 0.428153 0.409650 0.346662 0.064 Uiso 0.681(6) 1 calc R . P A 1
H03N H 0.285163 0.404343 0.349833 0.064 Uiso 0.681(6) 1 calc R . P A 1
C03J C 0.4312(11) 0.4522(5) 0.4205(2) 0.0679(19) Uani 0.681(6) 1 d . . P A 1
H03O H 0.411978 0.492912 0.439094 0.082 Uiso 0.681(6) 1 calc R . P A 1
H03P H 0.510769 0.462139 0.406102 0.082 Uiso 0.681(6) 1 calc R . P A 1
C03K C 0.4606(6) 0.2959(4) 0.41375(16) 0.0582(15) Uani 0.681(6) 1 d . . P A 1
H03Q H 0.543096 0.298130 0.400119 0.070 Uiso 0.681(6) 1 calc R . P A 1
H03R H 0.457196 0.240064 0.428481 0.070 Uiso 0.681(6) 1 calc R . P A 1
C03L C 0.9663(5) 0.1493(7) 0.3504(2) 0.146(4) Uani 0.977(11) 1 d . . P B 1
H03S H 0.983652 0.147905 0.323009 0.220 Uiso 0.977(11) 1 calc GR . P B 1
H03T H 1.010749 0.100922 0.363739 0.220 Uiso 0.977(11) 1 calc GR . P B 1
H03U H 0.991599 0.200477 0.357036 0.220 Uiso 0.977(11) 1 calc GR . P B 1
C03M C 0.4382(8) 0.3628(4) 0.44179(18) 0.077(2) Uani 0.681(6) 1 d . . P A 1
H03V H 0.361534 0.355064 0.458377 0.092 Uiso 0.681(6) 1 calc R . P A 1
H03W H 0.504779 0.355033 0.458094 0.092 Uiso 0.681(6) 1 calc R . P A 1
C03N C 0.7473(8) 0.1831(11) 0.4098(2) 0.250(9) Uani 0.977(11) 1 d . . P B 1
H03X H 0.769878 0.239517 0.409558 0.375 Uiso 0.977(11) 1 calc GR . P B 1
H03Y H 0.783890 0.145883 0.430093 0.375 Uiso 0.977(11) 1 calc GR . P B 1
H0GA H 0.658949 0.183966 0.414288 0.375 Uiso 0.977(11) 1 calc GR . P B 1
C40 C 0.7759(8) 0.0298(6) 0.3712(4) 0.206(7) Uani 0.977(11) 1 d . . P B 1
H40A H 0.700006 0.021375 0.387463 0.309 Uiso 0.977(11) 1 calc GR . P B 1
H40B H 0.843440 -0.003073 0.382914 0.309 Uiso 0.977(11) 1 calc GR . P B 1
H40C H 0.771342 0.012100 0.346370 0.309 Uiso 0.977(11) 1 calc GR . P B 1
C0AA C 0.2666(9) 0.3429(9) 0.4008(4) 0.059(3) Uani 0.319(6) 1 d . . P A 2
H0AA H 0.191520 0.334724 0.392886 0.071 Uiso 0.319(6) 1 calc R . P A 2
C1AA C 0.2749(15) 0.3993(12) 0.4318(6) 0.094(6) Uani 0.319(6) 1 d . . P A 2
H1AA H 0.306476 0.364675 0.454031 0.112 Uiso 0.319(6) 1 calc R . P A 2
H1AB H 0.192795 0.424937 0.440071 0.112 Uiso 0.319(6) 1 calc R . P A 2
C2AA C 0.3595(19) 0.4696(11) 0.4170(7) 0.072(5) Uani 0.319(6) 1 d . . P A 2
H2AA H 0.324391 0.507581 0.396239 0.086 Uiso 0.319(6) 1 calc R . P A 2
H2AB H 0.366096 0.502533 0.437753 0.086 Uiso 0.319(6) 1 calc R . P A 2
C3AA C 0.4859(13) 0.4310(9) 0.4024(5) 0.061(3) Uani 0.319(6) 1 d . . P A 2
H3AA H 0.522990 0.396042 0.423578 0.073 Uiso 0.319(6) 1 calc R . P A 2
H3AB H 0.538206 0.475855 0.392519 0.073 Uiso 0.319(6) 1 calc R . P A 2
C4AA C 0.4782(10) 0.3771(9) 0.3705(4) 0.062(4) Uani 0.319(6) 1 d . . P A 2
H4AA H 0.558512 0.346914 0.363832 0.074 Uiso 0.319(6) 1 calc R . P A 2
H4AB H 0.454185 0.413347 0.347628 0.074 Uiso 0.319(6) 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
Ni01 P005 2.1531(9) . ?
Ni01 P006 2.1611(8) . ?
Ni01 C00X 1.911(3) . ?
Ni01 C014 1.875(3) . ?
Ni02 P004 2.1546(8) . ?
Ni02 P008 2.1477(8) . ?
Ni02 C00Q 1.909(3) . ?
Ni02 C00W 1.885(3) . ?
Ni03 P007 2.1450(9) . ?
Ni03 P009 2.1538(8) . ?
Ni03 C017 1.887(3) . ?
Ni03 C027 1.905(3) . ?
P004 C00G 1.858(3) . ?
P004 C00J 1.855(3) . ?
P004 C01Q 1.859(3) . ?
P005 C00H 1.858(3) . ?
P005 C00L 1.851(4) . ?
P005 C01O 1.865(3) . ?
P006 C00M 1.859(3) . ?
P006 C00V 1.860(3) . ?
P006 C01A 1.867(3) . ?
P007 C00N 1.859(3) . ?
P007 C00P 1.857(3) . ?
P007 C01C 1.867(3) . ?
P008 C00I 1.865(3) . ?
P008 C00S 1.860(3) . ?
P008 C010 1.869(3) . ?
P009 C01R 1.860(4) . ?
P009 C01S 1.869(4) . ?
P009 C01T 1.848(4) . ?
Si0A C00X 1.837(3) . ?
Si0A C02R 1.876(4) . ?
Si0A C034 1.861(4) . ?
Si0A C039 1.865(5) . ?
Si0B C00Q 1.840(3) . ?
Si0B C020 1.866(4) . ?
Si0B C03A 1.860(5) . ?
Si0B C03E 1.868(4) . ?
S00C C011 1.739(4) . ?
S00C C019 1.739(3) . ?
S00D C016 1.739(4) . ?
S00D C01V 1.735(4) . ?
Si0E C027 1.821(3) . ?
Si0E C03L 1.820(5) . ?
Si0E C03N 1.771(8) . ?
Si0E C40 1.893(10) . ?
S00F C01N 1.731(4) . ?
S00F C02L 1.741(4) . ?
C00G H00G 0.9800 . ?
C00G C00K 1.533(4) . ?
C00G C01F 1.533(4) . ?
C00H H00H 0.9800 . ?
C00H C00Z 1.522(5) . ?
C00H C018 1.536(5) . ?
C00I H00I 0.9800 . ?
C00I C01J 1.532(5) . ?
C00I C01K 1.526(5) . ?
C00J H00J 0.9800 . ?
C00J C024 1.515(5) . ?
C00J C02H 1.529(5) . ?
C00K H00C 0.9700 . ?
C00K H00D 0.9700 . ?
C00K C01H 1.522(5) . ?
C00L H00L 0.9800 . ?
C00L C015 1.534(5) . ?
C00L C02F 1.535(5) . ?
C00M H00M 0.9800 . ?
C00M C01X 1.533(4) . ?
C00M C02G 1.526(5) . ?
C00N H00N 0.9800 . ?
C00N C022 1.533(5) . ?
C00N C02J 1.537(5) . ?
C00O C00T 1.399(5) . ?
C00O C012 1.443(5) . ?
C00O C01N 1.395(5) . ?
C00P H00P 0.9800 . ?
C00P C01P 1.524(4) . ?
C00P C021 1.545(5) . ?
C00Q C00W 1.296(5) . ?
C00R C00U 1.403(5) . ?
C00R C011 1.402(5) . ?
C00R C013 1.436(4) . ?
C00S H00S 0.9800 . ?
C00S C01B 1.531(4) . ?
C00S C01U 1.534(4) . ?
C00T H00T 0.9300 . ?
C00T C01I 1.380(5) . ?
C00U H00U 0.9300 . ?
C00U C01G 1.375(5) . ?
C00V H00V 0.9800 . ?
C00V C028 1.528(5) . ?
C00V C02D 1.532(5) . ?
C00W C012 1.444(5) . ?
C00X C014 1.302(4) . ?
C00Y C01D 1.433(5) . ?
C00Y C01E 1.399(5) . ?
C00Y C01V 1.406(5) . ?
C00Z H00A 0.9700 . ?
C00Z H00B 0.9700 . ?
C00Z C023 1.534(5) . ?
C010 H01V 0.9700 . ?
C010 H01W 0.9700 . ?
C010 C01Q 1.525(4) . ?
C011 C02A 1.384(5) . ?
C012 C02L 1.353(5) . ?
C013 C014 1.451(4) . ?
C013 C019 1.368(5) . ?
C015 H01I 0.9700 . ?
C015 H01J 0.9700 . ?
C015 C03C 1.521(6) . ?
C016 H016 0.9300 . ?
C016 C01D 1.358(5) . ?
C017 C01D 1.437(4) . ?
C017 C027 1.306(5) . ?
C018 H01K 0.9700 . ?
C018 H01L 0.9700 . ?
C018 C02V 1.527(5) . ?
C019 H019 0.9300 . ?
C01A H01M 0.9700 . ?
C01A H01N 0.9700 . ?
C01A C01O 1.529(4) . ?
C01B H01X 0.9700 . ?
C01B H01Y 0.9700 . ?
C01B C01Z 1.529(5) . ?
C01C H01A 0.9700 . ?
C01C H01B 0.9700 . ?
C01C C01T 1.534(5) . ?
C01E H01E 0.9300 . ?
C01E C029 1.384(6) . ?
C01F H01Z 0.9700 . ?
C01F H 0.9700 . ?
C01F C02C 1.521(5) . ?
C01G H01O 0.9300 . ?
C01G C02N 1.399(6) . ?
C01H H01 0.9700 . ?
C01H HA 0.9700 . ?
C01H C01M 1.521(5) . ?
C01I H9BA 0.9300 . ?
C01I C026 1.393(6) . ?
C01J H0CA 0.9700 . ?
C01J HB 0.9700 . ?
C01J C02Y 1.532(5) . ?
C01K H1CA 0.9700 . ?
C01K HC 0.9700 . ?
C01K C02M 1.537(5) . ?
C01L H2CA 0.9300 . ?
C01L C01N 1.393(5) . ?
C01L C026 1.382(6) . ?
C01M H3CA 0.9700 . ?
C01M HD 0.9700 . ?
C01M C02C 1.512(5) . ?
C01O H01P 0.9700 . ?
C01O H01Q 0.9700 . ?
C01P H01C 0.9700 . ?
C01P H01D 0.9700 . ?
C01P C02O 1.522(5) . ?
C01Q H4CA 0.9700 . ?
C01Q HE 0.9700 . ?
C01R H01R 0.9800 . ?
C01R H01F 0.9800 . ?
C01R C03I 1.558(7) . ?
C01R C03K 1.440(7) . ?
C01R C0AA 1.318(11) . ?
C01R C4AA 1.695(13) . ?
C01S H01S 0.9800 . ?
C01S C02E 1.530(5) . ?
C01S C02Q 1.528(5) . ?
C01T H01G 0.9700 . ?
C01T H01H 0.9700 . ?
C01U H5CA 0.9700 . ?
C01U HF 0.9700 . ?
C01U C025 1.519(5) . ?
C01V C02S 1.401(6) . ?
C01W H6CA 0.9700 . ?
C01W HG 0.9700 . ?
C01W C01Z 1.513(6) . ?
C01W C025 1.530(5) . ?
C01X H01T 0.9700 . ?
C01X H01U 0.9700 . ?
C01X C030 1.520(5) . ?
C01Y H7CA 0.9700 . ?
C01Y HH 0.9700 . ?
C01Y C035 1.515(6) . ?
C01Y C03B 1.508(6) . ?
C01Z H8CA 0.9700 . ?
C01Z HI 0.9700 . ?
C020 H9CA 0.9600 . ?
C020 HJ 0.9600 . ?
C020 HK 0.9600 . ?
C021 H02A 0.9700 . ?
C021 H02B 0.9700 . ?
C021 C02Z 1.524(5) . ?
C022 H02C 0.9700 . ?
C022 H02D 0.9700 . ?
C022 C02K 1.536(5) . ?
C023 H02T 0.9700 . ?
C023 H02U 0.9700 . ?
C023 C02B 1.526(6) . ?
C024 H0DA 0.9700 . ?
C024 HL 0.9700 . ?
C024 C03B 1.528(5) . ?
C025 H1DA 0.9700 . ?
C025 HM 0.9700 . ?
C026 H026 0.9300 . ?
C028 H02V 0.9700 . ?
C028 H02X 0.9700 . ?
C028 C02I 1.521(5) . ?
C029 H029 0.9300 . ?
C029 C02W 1.388(6) . ?
C02A H02Y 0.9300 . ?
C02A C02N 1.381(7) . ?
C02B H02Z 0.9700 . ?
C02B HN 0.9700 . ?
C02B C02V 1.509(6) . ?
C02C H2DA 0.9700 . ?
C02C HO 0.9700 . ?
C02D H02 0.9700 . ?
C02D HP 0.9700 . ?
C02D C02U 1.528(6) . ?
C02E H02E 0.9700 . ?
C02E H02F 0.9700 . ?
C02E C038 1.530(5) . ?
C02F H5AA 0.9700 . ?
C02F HQ 0.9700 . ?
C02F C03D 1.535(6) . ?
C02G H6AA 0.9700 . ?
C02G HR 0.9700 . ?
C02G C033 1.528(5) . ?
C02H H3DA 0.9700 . ?
C02H HS 0.9700 . ?
C02H C035 1.532(5) . ?
C02I H7AA 0.9700 . ?
C02I HT 0.9700 . ?
C02I C02P 1.517(6) . ?
C02J H02G 0.9700 . ?
C02J H02H 0.9700 . ?
C02J C036 1.528(5) . ?
C02K H02I 0.9700 . ?
C02K H02J 0.9700 . ?
C02K C02T 1.513(6) . ?
C02L H4DA 0.9300 . ?
C02M H5DA 0.9700 . ?
C02M HU 0.9700 . ?
C02M C02X 1.525(6) . ?
C02N H8AA 0.9300 . ?
C02O H02K 0.9700 . ?
C02O H02L 0.9700 . ?
C02O C031 1.525(6) . ?
C02P H9AA 0.9700 . ?
C02P HV 0.9700 . ?
C02P C02U 1.504(6) . ?
C02Q H02M 0.9700 . ?
C02Q H02N 0.9700 . ?
C02Q C037 1.529(6) . ?
C02R H0BA 0.9600 . ?
C02R HW 0.9600 . ?
C02R HX 0.9600 . ?
C02S H02S 0.9300 . ?
C02S C02W 1.371(7) . ?
C02T H02O 0.9700 . ?
C02T H02P 0.9700 . ?
C02T C036 1.510(6) . ?
C02U H1BA 0.9700 . ?
C02U HY 0.9700 . ?
C02V H2BA 0.9700 . ?
C02V HZ 0.9700 . ?
C02W H02W 0.9300 . ?
C02X H6DA 0.9700 . ?
C02X H2EA 0.9700 . ?
C02X C02Y 1.510(6) . ?
C02Y H7DA 0.9700 . ?
C02Y H3EA 0.9700 . ?
C02Z H02Q 0.9700 . ?
C02Z H02R 0.9700 . ?
C02Z C031 1.516(6) . ?
C030 H03Z 0.9700 . ?
C030 H4EA 0.9700 . ?
C030 C03F 1.523(8) . ?
C031 H03A 0.9700 . ?
C031 H03B 0.9700 . ?
C032 H03C 0.9700 . ?
C032 H03D 0.9700 . ?
C032 C037 1.523(6) . ?
C032 C038 1.507(6) . ?
C033 H03 0.9700 . ?
C033 H5EA 0.9700 . ?
C033 C03F 1.511(7) . ?
C034 H3BA 0.9600 . ?
C034 H6EA 0.9600 . ?
C034 H7EA 0.9600 . ?
C035 H8DA 0.9700 . ?
C035 H8EA 0.9700 . ?
C036 H03E 0.9700 . ?
C036 H03F 0.9700 . ?
C037 H03G 0.9700 . ?
C037 H03H 0.9700 . ?
C038 H03I 0.9700 . ?
C038 H03J 0.9700 . ?
C039 H4BA 0.9600 . ?
C039 H9EA 0.9600 . ?
C039 H0FA 0.9600 . ?
C03A H9DA 0.9600 . ?
C03A H1FA 0.9600 . ?
C03A H2FA 0.9600 . ?
C03B H0EA 0.9700 . ?
C03B H3FA 0.9700 . ?
C03C H5BA 0.9700 . ?
C03C H4FA 0.9700 . ?
C03C C03G 1.518(7) . ?
C03D H6BA 0.9700 . ?
C03D H5FA 0.9700 . ?
C03D C03G 1.532(8) . ?
C03E H1EA 0.9600 . ?
C03E H6FA 0.9600 . ?
C03E H7FA 0.9600 . ?
C03F H7BA 0.9700 . ?
C03F H8FA 0.9700 . ?
C03G H8BA 0.9700 . ?
C03G H9FA 0.9700 . ?
C03H H03K 0.9700 . ?
C03H H03L 0.9700 . ?
C03H C03I 1.531(8) . ?
C03H C03J 1.505(11) . ?
C03I H03M 0.9700 . ?
C03I H03N 0.9700 . ?
C03J H03O 0.9700 . ?
C03J H03P 0.9700 . ?
C03J C03M 1.517(10) . ?
C03K H03Q 0.9700 . ?
C03K H03R 0.9700 . ?
C03K C03M 1.527(8) . ?
C03L H03S 0.9600 . ?
C03L H03T 0.9600 . ?
C03L H03U 0.9600 . ?
C03M H03V 0.9700 . ?
C03M H03W 0.9700 . ?
C03N H03X 0.9600 . ?
C03N H03Y 0.9600 . ?
C03N H0GA 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C0AA H0AA 0.9300 . ?
C0AA C1AA 1.52(2) . ?
C1AA H1AA 0.9700 . ?
C1AA H1AB 0.9700 . ?
C1AA C2AA 1.54(2) . ?
C2AA H2AA 0.9700 . ?
C2AA H2AB 0.9700 . ?
C2AA C3AA 1.50(2) . ?
C3AA H3AA 0.9700 . ?
C3AA H3AB 0.9700 . ?
C3AA C4AA 1.517(18) . ?
C4AA H4AA 0.9700 . ?
C4AA H4AB 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
P005 Ni01 P006 91.60(3) . . ?
C00X Ni01 P005 152.66(9) . . ?
C00X Ni01 P006 115.16(9) . . ?
C014 Ni01 P005 112.59(10) . . ?
C014 Ni01 P006 154.98(10) . . ?
C014 Ni01 C00X 40.20(13) . . ?
P008 Ni02 P004 91.35(3) . . ?
C00Q Ni02 P004 114.68(10) . . ?
C00Q Ni02 P008 153.85(10) . . ?
C00W Ni02 P004 154.44(10) . . ?
C00W Ni02 P008 114.17(10) . . ?
C00W Ni02 C00Q 39.93(14) . . ?
P007 Ni03 P009 91.83(3) . . ?
C017 Ni03 P007 113.14(11) . . ?
C017 Ni03 P009 154.97(11) . . ?
C017 Ni03 C027 40.29(14) . . ?
C027 Ni03 P007 153.44(10) . . ?
C027 Ni03 P009 114.71(10) . . ?
C00G P004 Ni02 115.78(10) . . ?
C00G P004 C01Q 106.41(14) . . ?
C00J P004 Ni02 120.58(10) . . ?
C00J P004 C00G 101.46(14) . . ?
C00J P004 C01Q 103.78(14) . . ?
C01Q P004 Ni02 107.48(10) . . ?
C00H P005 Ni01 120.46(11) . . ?
C00H P005 C01O 102.93(14) . . ?
C00L P005 Ni01 116.55(11) . . ?
C00L P005 C00H 103.44(15) . . ?
C00L P005 C01O 103.13(16) . . ?
C01O P005 Ni01 108.25(11) . . ?
C00M P006 Ni01 116.94(10) . . ?
C00M P006 C01A 102.65(15) . . ?
C00V P006 Ni01 120.79(11) . . ?
C00V P006 C00M 103.45(15) . . ?
C00V P006 C01A 103.86(15) . . ?
C01A P006 Ni01 107.02(10) . . ?
C00N P007 Ni03 118.50(11) . . ?
C00N P007 C01C 102.94(15) . . ?
C00P P007 Ni03 117.88(11) . . ?
C00P P007 C00N 103.57(15) . . ?
C00P P007 C01C 104.60(16) . . ?
C01C P007 Ni03 107.59(12) . . ?
C00I P008 Ni02 121.44(11) . . ?
C00I P008 C010 103.05(14) . . ?
C00S P008 Ni02 113.93(10) . . ?
C00S P008 C00I 103.91(14) . . ?
C00S P008 C010 105.05(15) . . ?
C010 P008 Ni02 107.88(10) . . ?
C01R P009 Ni03 120.10(13) . . ?
C01R P009 C01S 103.36(16) . . ?
C01S P009 Ni03 115.77(11) . . ?
C01T P009 Ni03 107.28(11) . . ?
C01T P009 C01R 104.96(18) . . ?
C01T P009 C01S 103.77(17) . . ?
C00X Si0A C02R 109.77(17) . . ?
C00X Si0A C034 112.03(17) . . ?
C00X Si0A C039 108.69(19) . . ?
C034 Si0A C02R 108.7(2) . . ?
C034 Si0A C039 108.3(2) . . ?
C039 Si0A C02R 109.3(2) . . ?
C00Q Si0B C020 110.79(18) . . ?
C00Q Si0B C03A 112.29(16) . . ?
C00Q Si0B C03E 108.69(19) . . ?
C020 Si0B C03E 108.6(2) . . ?
C03A Si0B C020 108.1(2) . . ?
C03A Si0B C03E 108.2(3) . . ?
C011 S00C C019 91.37(17) . . ?
C01V S00D C016 90.73(18) . . ?
C027 Si0E C03L 111.1(3) . . ?
C027 Si0E C40 105.0(3) . . ?
C03L Si0E C40 105.2(5) . . ?
C03N Si0E C027 114.2(4) . . ?
C03N Si0E C03L 114.5(5) . . ?
C03N Si0E C40 105.9(7) . . ?
C01N S00F C02L 90.77(18) . . ?
P004 C00G H00G 108.3 . . ?
C00K C00G P004 113.9(2) . . ?
C00K C00G H00G 108.3 . . ?
C01F C00G P004 108.4(2) . . ?
C01F C00G H00G 108.3 . . ?
C01F C00G C00K 109.6(3) . . ?
P005 C00H H00H 106.6 . . ?
C00Z C00H P005 110.4(2) . . ?
C00Z C00H H00H 106.6 . . ?
C00Z C00H C018 110.5(3) . . ?
C018 C00H P005 115.6(2) . . ?
C018 C00H H00H 106.6 . . ?
P008 C00I H00I 108.5 . . ?
C01J C00I P008 110.1(2) . . ?
C01J C00I H00I 108.5 . . ?
C01K C00I P008 111.0(2) . . ?
C01K C00I H00I 108.5 . . ?
C01K C00I C01J 110.1(3) . . ?
P004 C00J H00J 106.3 . . ?
C024 C00J P004 110.7(2) . . ?
C024 C00J H00J 106.3 . . ?
C024 C00J C02H 110.3(3) . . ?
C02H C00J P004 116.5(2) . . ?
C02H C00J H00J 106.3 . . ?
C00G C00K H00C 109.4 . . ?
C00G C00K H00D 109.4 . . ?
H00C C00K H00D 108.0 . . ?
C01H C00K C00G 111.0(3) . . ?
C01H C00K H00C 109.4 . . ?
C01H C00K H00D 109.4 . . ?
P005 C00L H00L 108.2 . . ?
C015 C00L P005 110.6(2) . . ?
C015 C00L H00L 108.2 . . ?
C015 C00L C02F 110.0(3) . . ?
C02F C00L P005 111.5(2) . . ?
C02F C00L H00L 108.2 . . ?
P006 C00M H00M 106.1 . . ?
C01X C00M P006 116.4(2) . . ?
C01X C00M H00M 106.1 . . ?
C02G C00M P006 110.7(2) . . ?
C02G C00M H00M 106.1 . . ?
C02G C00M C01X 110.8(3) . . ?
P007 C00N H00N 108.7 . . ?
C022 C00N P007 110.7(2) . . ?
C022 C00N H00N 108.7 . . ?
C022 C00N C02J 110.2(3) . . ?
C02J C00N P007 109.8(2) . . ?
C02J C00N H00N 108.7 . . ?
C00T C00O C012 128.4(3) . . ?
C01N C00O C00T 118.6(3) . . ?
C01N C00O C012 113.0(3) . . ?
P007 C00P H00P 106.5 . . ?
C01P C00P P007 110.4(2) . . ?
C01P C00P H00P 106.5 . . ?
C01P C00P C021 110.5(3) . . ?
C021 C00P P007 115.9(2) . . ?
C021 C00P H00P 106.5 . . ?
Si0B C00Q Ni02 152.99(19) . . ?
C00W C00Q Ni02 69.04(18) . . ?
C00W C00Q Si0B 137.9(2) . . ?
C00U C00R C013 127.9(3) . . ?
C011 C00R C00U 118.7(3) . . ?
C011 C00R C013 113.4(3) . . ?
P008 C00S H00S 105.5 . . ?
C01B C00S P008 117.4(2) . . ?
C01B C00S H00S 105.5 . . ?
C01B C00S C01U 111.0(3) . . ?
C01U C00S P008 110.9(2) . . ?
C01U C00S H00S 105.5 . . ?
C00O C00T H00T 120.3 . . ?
C01I C00T C00O 119.4(3) . . ?
C01I C00T H00T 120.3 . . ?
C00R C00U H00U 120.2 . . ?
C01G C00U C00R 119.6(3) . . ?
C01G C00U H00U 120.2 . . ?
P006 C00V H00V 108.2 . . ?
C028 C00V P006 109.9(2) . . ?
C028 C00V H00V 108.2 . . ?
C028 C00V C02D 110.8(3) . . ?
C02D C00V P006 111.4(2) . . ?
C02D C00V H00V 108.2 . . ?
C00Q C00W Ni02 71.03(19) . . ?
C00Q C00W C012 144.7(3) . . ?
C012 C00W Ni02 143.9(2) . . ?
Si0A C00X Ni01 149.97(17) . . ?
C014 C00X Ni01 68.41(18) . . ?
C014 C00X Si0A 141.5(2) . . ?
C01E C00Y C01D 128.6(3) . . ?
C01E C00Y C01V 118.2(3) . . ?
C01V C00Y C01D 113.3(3) . . ?
C00H C00Z H00A 109.3 . . ?
C00H C00Z H00B 109.3 . . ?
C00H C00Z C023 111.6(3) . . ?
H00A C00Z H00B 108.0 . . ?
C023 C00Z H00A 109.3 . . ?
C023 C00Z H00B 109.3 . . ?
P008 C010 H01V 109.2 . . ?
P008 C010 H01W 109.2 . . ?
H01V C010 H01W 107.9 . . ?
C01Q C010 P008 111.9(2) . . ?
C01Q C010 H01V 109.2 . . ?
C01Q C010 H01W 109.2 . . ?
C00R C011 S00C 110.7(3) . . ?
C02A C011 S00C 127.5(3) . . ?
C02A C011 C00R 121.9(4) . . ?
C00W C012 C00O 124.6(3) . . ?
C02L C012 C00O 110.9(3) . . ?
C02L C012 C00W 124.4(3) . . ?
C00R C013 C014 124.8(3) . . ?
C019 C013 C00R 111.3(3) . . ?
C019 C013 C014 123.9(3) . . ?
C00X C014 Ni01 71.39(18) . . ?
C00X C014 C013 143.6(3) . . ?
C013 C014 Ni01 144.8(2) . . ?
C00L C015 H01I 109.3 . . ?
C00L C015 H01J 109.3 . . ?
H01I C015 H01J 107.9 . . ?
C03C C015 C00L 111.8(3) . . ?
C03C C015 H01I 109.3 . . ?
C03C C015 H01J 109.3 . . ?
S00D C016 H016 122.9 . . ?
C01D C016 S00D 114.2(3) . . ?
C01D C016 H016 122.9 . . ?
C01D C017 Ni03 144.7(3) . . ?
C027 C017 Ni03 70.57(19) . . ?
C027 C017 C01D 144.7(3) . . ?
C00H C018 H01K 109.5 . . ?
C00H C018 H01L 109.5 . . ?
H01K C018 H01L 108.1 . . ?
C02V C018 C00H 110.6(3) . . ?
C02V C018 H01K 109.5 . . ?
C02V C018 H01L 109.5 . . ?
S00C C019 H019 123.4 . . ?
C013 C019 S00C 113.3(3) . . ?
C013 C019 H019 123.4 . . ?
P006 C01A H01M 109.1 . . ?
P006 C01A H01N 109.1 . . ?
H01M C01A H01N 107.8 . . ?
C01O C01A P006 112.6(2) . . ?
C01O C01A H01M 109.1 . . ?
C01O C01A H01N 109.1 . . ?
C00S C01B H01X 109.5 . . ?
C00S C01B H01Y 109.5 . . ?
C00S C01B C01Z 110.7(3) . . ?
H01X C01B H01Y 108.1 . . ?
C01Z C01B H01X 109.5 . . ?
C01Z C01B H01Y 109.5 . . ?
P007 C01C H01A 109.3 . . ?
P007 C01C H01B 109.3 . . ?
H01A C01C H01B 107.9 . . ?
C01T C01C P007 111.8(2) . . ?
C01T C01C H01A 109.3 . . ?
C01T C01C H01B 109.3 . . ?
C00Y C01D C017 124.4(3) . . ?
C016 C01D C00Y 110.9(3) . . ?
C016 C01D C017 124.6(3) . . ?
C00Y C01E H01E 120.0 . . ?
C029 C01E C00Y 119.9(3) . . ?
C029 C01E H01E 120.0 . . ?
C00G C01F H01Z 109.1 . . ?
C00G C01F H 109.1 . . ?
H01Z C01F H 107.9 . . ?
C02C C01F C00G 112.3(3) . . ?
C02C C01F H01Z 109.1 . . ?
C02C C01F H 109.1 . . ?
C00U C01G H01O 119.6 . . ?
C00U C01G C02N 120.7(4) . . ?
C02N C01G H01O 119.6 . . ?
C00K C01H H01 109.4 . . ?
C00K C01H HA 109.4 . . ?
C00K C01H C01M 111.1(3) . . ?
H01 C01H HA 108.0 . . ?
C01M C01H H01 109.4 . . ?
C01M C01H HA 109.4 . . ?
C00T C01I H9BA 119.6 . . ?
C00T C01I C026 120.8(4) . . ?
C026 C01I H9BA 119.6 . . ?
C00I C01J H0CA 109.2 . . ?
C00I C01J HB 109.2 . . ?
C00I C01J C02Y 112.2(3) . . ?
H0CA C01J HB 107.9 . . ?
C02Y C01J H0CA 109.2 . . ?
C02Y C01J HB 109.2 . . ?
C00I C01K H1CA 109.4 . . ?
C00I C01K HC 109.4 . . ?
C00I C01K C02M 111.4(3) . . ?
H1CA C01K HC 108.0 . . ?
C02M C01K H1CA 109.4 . . ?
C02M C01K HC 109.4 . . ?
C01N C01L H2CA 121.3 . . ?
C026 C01L H2CA 121.3 . . ?
C026 C01L C01N 117.3(4) . . ?
C01H C01M H3CA 109.5 . . ?
C01H C01M HD 109.5 . . ?
H3CA C01M HD 108.1 . . ?
C02C C01M C01H 110.8(3) . . ?
C02C C01M H3CA 109.5 . . ?
C02C C01M HD 109.5 . . ?
C00O C01N S00F 111.3(3) . . ?
C01L C01N S00F 126.0(3) . . ?
C01L C01N C00O 122.7(4) . . ?
P005 C01O H01P 109.3 . . ?
P005 C01O H01Q 109.3 . . ?
C01A C01O P005 111.5(2) . . ?
C01A C01O H01P 109.3 . . ?
C01A C01O H01Q 109.3 . . ?
H01P C01O H01Q 108.0 . . ?
C00P C01P H01C 109.3 . . ?
C00P C01P H01D 109.3 . . ?
H01C C01P H01D 108.0 . . ?
C02O C01P C00P 111.5(3) . . ?
C02O C01P H01C 109.3 . . ?
C02O C01P H01D 109.3 . . ?
P004 C01Q H4CA 109.4 . . ?
P004 C01Q HE 109.4 . . ?
C010 C01Q P004 111.4(2) . . ?
C010 C01Q H4CA 109.4 . . ?
C010 C01Q HE 109.4 . . ?
H4CA C01Q HE 108.0 . . ?
P009 C01R H01R 105.7 . . ?
P009 C01R H01F 102.4 . . ?
C03I C01R P009 110.4(3) . . ?
C03I C01R H01R 105.7 . . ?
C03K C01R P009 115.0(3) . . ?
C03K C01R H01R 105.7 . . ?
C03K C01R C03I 113.5(4) . . ?
C0AA C01R P009 128.4(6) . . ?
C0AA C01R H01F 102.4 . . ?
C0AA C01R C4AA 112.4(8) . . ?
C4AA C01R P009 105.2(5) . . ?
C4AA C01R H01F 102.4 . . ?
P009 C01S H01S 106.1 . . ?
C02E C01S P009 109.7(2) . . ?
C02E C01S H01S 106.1 . . ?
C02Q C01S P009 116.7(3) . . ?
C02Q C01S H01S 106.1 . . ?
C02Q C01S C02E 111.5(3) . . ?
P009 C01T H01G 109.2 . . ?
P009 C01T H01H 109.2 . . ?
C01C C01T P009 112.0(2) . . ?
C01C C01T H01G 109.2 . . ?
C01C C01T H01H 109.2 . . ?
H01G C01T H01H 107.9 . . ?
C00S C01U H5CA 109.3 . . ?
C00S C01U HF 109.3 . . ?
H5CA C01U HF 107.9 . . ?
C025 C01U C00S 111.7(3) . . ?
C025 C01U H5CA 109.3 . . ?
C025 C01U HF 109.3 . . ?
C00Y C01V S00D 110.9(3) . . ?
C02S C01V S00D 127.3(3) . . ?
C02S C01V C00Y 121.8(4) . . ?
H6CA C01W HG 108.0 . . ?
C01Z C01W H6CA 109.4 . . ?
C01Z C01W HG 109.4 . . ?
C01Z C01W C025 111.2(3) . . ?
C025 C01W H6CA 109.4 . . ?
C025 C01W HG 109.4 . . ?
C00M C01X H01T 109.6 . . ?
C00M C01X H01U 109.6 . . ?
H01T C01X H01U 108.1 . . ?
C030 C01X C00M 110.3(3) . . ?
C030 C01X H01T 109.6 . . ?
C030 C01X H01U 109.6 . . ?
H7CA C01Y HH 108.0 . . ?
C035 C01Y H7CA 109.4 . . ?
C035 C01Y HH 109.4 . . ?
C03B C01Y H7CA 109.4 . . ?
C03B C01Y HH 109.4 . . ?
C03B C01Y C035 111.0(3) . . ?
C01B C01Z H8CA 109.1 . . ?
C01B C01Z HI 109.1 . . ?
C01W C01Z C01B 112.4(3) . . ?
C01W C01Z H8CA 109.1 . . ?
C01W C01Z HI 109.1 . . ?
H8CA C01Z HI 107.9 . . ?
Si0B C020 H9CA 109.5 . . ?
Si0B C020 HJ 109.5 . . ?
Si0B C020 HK 109.5 . . ?
H9CA C020 HJ 109.5 . . ?
H9CA C020 HK 109.5 . . ?
HJ C020 HK 109.5 . . ?
C00P C021 H02A 109.5 . . ?
C00P C021 H02B 109.5 . . ?
H02A C021 H02B 108.1 . . ?
C02Z C021 C00P 110.5(3) . . ?
C02Z C021 H02A 109.5 . . ?
C02Z C021 H02B 109.5 . . ?
C00N C022 H02C 109.3 . . ?
C00N C022 H02D 109.3 . . ?
C00N C022 C02K 111.4(3) . . ?
H02C C022 H02D 108.0 . . ?
C02K C022 H02C 109.3 . . ?
C02K C022 H02D 109.3 . . ?
C00Z C023 H02T 109.4 . . ?
C00Z C023 H02U 109.4 . . ?
H02T C023 H02U 108.0 . . ?
C02B C023 C00Z 111.1(3) . . ?
C02B C023 H02T 109.4 . . ?
C02B C023 H02U 109.4 . . ?
C00J C024 H0DA 109.5 . . ?
C00J C024 HL 109.5 . . ?
C00J C024 C03B 110.7(3) . . ?
H0DA C024 HL 108.1 . . ?
C03B C024 H0DA 109.5 . . ?
C03B C024 HL 109.5 . . ?
C01U C025 C01W 111.2(3) . . ?
C01U C025 H1DA 109.4 . . ?
C01U C025 HM 109.4 . . ?
C01W C025 H1DA 109.4 . . ?
C01W C025 HM 109.4 . . ?
H1DA C025 HM 108.0 . . ?
C01I C026 H026 119.4 . . ?
C01L C026 C01I 121.2(4) . . ?
C01L C026 H026 119.4 . . ?
Si0E C027 Ni03 149.98(18) . . ?
C017 C027 Ni03 69.1(2) . . ?
C017 C027 Si0E 140.4(2) . . ?
C00V C028 H02V 109.2 . . ?
C00V C028 H02X 109.2 . . ?
H02V C028 H02X 107.9 . . ?
C02I C028 C00V 112.3(3) . . ?
C02I C028 H02V 109.2 . . ?
C02I C028 H02X 109.2 . . ?
C01E C029 H029 119.6 . . ?
C01E C029 C02W 120.7(4) . . ?
C02W C029 H029 119.6 . . ?
C011 C02A H02Y 120.8 . . ?
C02N C02A C011 118.5(3) . . ?
C02N C02A H02Y 120.8 . . ?
C023 C02B H02Z 109.5 . . ?
C023 C02B HN 109.5 . . ?
H02Z C02B HN 108.1 . . ?
C02V C02B C023 110.9(3) . . ?
C02V C02B H02Z 109.5 . . ?
C02V C02B HN 109.5 . . ?
C01F C02C H2DA 109.5 . . ?
C01F C02C HO 109.5 . . ?
C01M C02C C01F 110.5(3) . . ?
C01M C02C H2DA 109.5 . . ?
C01M C02C HO 109.5 . . ?
H2DA C02C HO 108.1 . . ?
C00V C02D H02 109.2 . . ?
C00V C02D HP 109.2 . . ?
H02 C02D HP 107.9 . . ?
C02U C02D C00V 112.0(3) . . ?
C02U C02D H02 109.2 . . ?
C02U C02D HP 109.2 . . ?
C01S C02E H02E 109.3 . . ?
C01S C02E H02F 109.3 . . ?
H02E C02E H02F 108.0 . . ?
C038 C02E C01S 111.5(3) . . ?
C038 C02E H02E 109.3 . . ?
C038 C02E H02F 109.3 . . ?
C00L C02F H5AA 109.2 . . ?
C00L C02F HQ 109.2 . . ?
H5AA C02F HQ 107.9 . . ?
C03D C02F C00L 111.9(3) . . ?
C03D C02F H5AA 109.2 . . ?
C03D C02F HQ 109.2 . . ?
C00M C02G H6AA 109.3 . . ?
C00M C02G HR 109.3 . . ?
C00M C02G C033 111.5(3) . . ?
H6AA C02G HR 108.0 . . ?
C033 C02G H6AA 109.3 . . ?
C033 C02G HR 109.3 . . ?
C00J C02H H3DA 109.5 . . ?
C00J C02H HS 109.5 . . ?
C00J C02H C035 110.5(3) . . ?
H3DA C02H HS 108.1 . . ?
C035 C02H H3DA 109.5 . . ?
C035 C02H HS 109.5 . . ?
C028 C02I H7AA 109.4 . . ?
C028 C02I HT 109.4 . . ?
H7AA C02I HT 108.0 . . ?
C02P C02I C028 111.4(3) . . ?
C02P C02I H7AA 109.4 . . ?
C02P C02I HT 109.4 . . ?
C00N C02J H02G 109.3 . . ?
C00N C02J H02H 109.3 . . ?
H02G C02J H02H 107.9 . . ?
C036 C02J C00N 111.7(3) . . ?
C036 C02J H02G 109.3 . . ?
C036 C02J H02H 109.3 . . ?
C022 C02K H02I 109.3 . . ?
C022 C02K H02J 109.3 . . ?
H02I C02K H02J 107.9 . . ?
C02T C02K C022 111.7(3) . . ?
C02T C02K H02I 109.3 . . ?
C02T C02K H02J 109.3 . . ?
S00F C02L H4DA 123.0 . . ?
C012 C02L S00F 114.0(3) . . ?
C012 C02L H4DA 123.0 . . ?
C01K C02M H5DA 109.5 . . ?
C01K C02M HU 109.5 . . ?
H5DA C02M HU 108.1 . . ?
C02X C02M C01K 110.6(3) . . ?
C02X C02M H5DA 109.5 . . ?
C02X C02M HU 109.5 . . ?
C01G C02N H8AA 119.7 . . ?
C02A C02N C01G 120.7(4) . . ?
C02A C02N H8AA 119.7 . . ?
C01P C02O H02K 109.4 . . ?
C01P C02O H02L 109.4 . . ?
C01P C02O C031 111.3(3) . . ?
H02K C02O H02L 108.0 . . ?
C031 C02O H02K 109.4 . . ?
C031 C02O H02L 109.4 . . ?
C02I C02P H9AA 109.4 . . ?
C02I C02P HV 109.4 . . ?
H9AA C02P HV 108.0 . . ?
C02U C02P C02I 111.1(4) . . ?
C02U C02P H9AA 109.4 . . ?
C02U C02P HV 109.4 . . ?
C01S C02Q H02M 109.4 . . ?
C01S C02Q H02N 109.4 . . ?
C01S C02Q C037 111.0(3) . . ?
H02M C02Q H02N 108.0 . . ?
C037 C02Q H02M 109.4 . . ?
C037 C02Q H02N 109.4 . . ?
Si0A C02R H0BA 109.5 . . ?
Si0A C02R HW 109.5 . . ?
Si0A C02R HX 109.5 . . ?
H0BA C02R HW 109.5 . . ?
H0BA C02R HX 109.5 . . ?
HW C02R HX 109.5 . . ?
C01V C02S H02S 120.9 . . ?
C02W C02S C01V 118.3(3) . . ?
C02W C02S H02S 120.9 . . ?
C02K C02T H02O 109.4 . . ?
C02K C02T H02P 109.4 . . ?
H02O C02T H02P 108.0 . . ?
C036 C02T C02K 111.3(3) . . ?
C036 C02T H02O 109.4 . . ?
C036 C02T H02P 109.4 . . ?
C02D C02U H1BA 109.5 . . ?
C02D C02U HY 109.5 . . ?
C02P C02U C02D 110.9(3) . . ?
C02P C02U H1BA 109.5 . . ?
C02P C02U HY 109.5 . . ?
H1BA C02U HY 108.0 . . ?
C018 C02V H2BA 109.3 . . ?
C018 C02V HZ 109.3 . . ?
C02B C02V C018 111.7(3) . . ?
C02B C02V H2BA 109.3 . . ?
C02B C02V HZ 109.3 . . ?
H2BA C02V HZ 107.9 . . ?
C029 C02W H02W 119.4 . . ?
C02S C02W C029 121.1(4) . . ?
C02S C02W H02W 119.4 . . ?
C02M C02X H6DA 109.4 . . ?
C02M C02X H2EA 109.4 . . ?
H6DA C02X H2EA 108.0 . . ?
C02Y C02X C02M 111.3(4) . . ?
C02Y C02X H6DA 109.4 . . ?
C02Y C02X H2EA 109.4 . . ?
C01J C02Y H7DA 109.3 . . ?
C01J C02Y H3EA 109.3 . . ?
C02X C02Y C01J 111.6(3) . . ?
C02X C02Y H7DA 109.3 . . ?
C02X C02Y H3EA 109.3 . . ?
H7DA C02Y H3EA 108.0 . . ?
C021 C02Z H02Q 109.3 . . ?
C021 C02Z H02R 109.3 . . ?
H02Q C02Z H02R 108.0 . . ?
C031 C02Z C021 111.6(3) . . ?
C031 C02Z H02Q 109.3 . . ?
C031 C02Z H02R 109.3 . . ?
C01X C030 H03Z 109.2 . . ?
C01X C030 H4EA 109.2 . . ?
C01X C030 C03F 112.1(4) . . ?
H03Z C030 H4EA 107.9 . . ?
C03F C030 H03Z 109.2 . . ?
C03F C030 H4EA 109.2 . . ?
C02O C031 H03A 109.4 . . ?
C02O C031 H03B 109.4 . . ?
C02Z C031 C02O 111.3(3) . . ?
C02Z C031 H03A 109.4 . . ?
C02Z C031 H03B 109.4 . . ?
H03A C031 H03B 108.0 . . ?
H03C C032 H03D 108.1 . . ?
C037 C032 H03C 109.5 . . ?
C037 C032 H03D 109.5 . . ?
C038 C032 H03C 109.5 . . ?
C038 C032 H03D 109.5 . . ?
C038 C032 C037 110.6(3) . . ?
C02G C033 H03 109.4 . . ?
C02G C033 H5EA 109.4 . . ?
H03 C033 H5EA 108.0 . . ?
C03F C033 C02G 111.2(4) . . ?
C03F C033 H03 109.4 . . ?
C03F C033 H5EA 109.4 . . ?
Si0A C034 H3BA 109.5 . . ?
Si0A C034 H6EA 109.5 . . ?
Si0A C034 H7EA 109.5 . . ?
H3BA C034 H6EA 109.5 . . ?
H3BA C034 H7EA 109.5 . . ?
H6EA C034 H7EA 109.5 . . ?
C01Y C035 C02H 111.9(4) . . ?
C01Y C035 H8DA 109.2 . . ?
C01Y C035 H8EA 109.2 . . ?
C02H C035 H8DA 109.2 . . ?
C02H C035 H8EA 109.2 . . ?
H8DA C035 H8EA 107.9 . . ?
C02J C036 H03E 109.3 . . ?
C02J C036 H03F 109.3 . . ?
C02T C036 C02J 111.5(3) . . ?
C02T C036 H03E 109.3 . . ?
C02T C036 H03F 109.3 . . ?
H03E C036 H03F 108.0 . . ?
C02Q C037 H03G 109.4 . . ?
C02Q C037 H03H 109.4 . . ?
C032 C037 C02Q 111.1(3) . . ?
C032 C037 H03G 109.4 . . ?
C032 C037 H03H 109.4 . . ?
H03G C037 H03H 108.0 . . ?
C02E C038 H03I 109.3 . . ?
C02E C038 H03J 109.3 . . ?
C032 C038 C02E 111.8(4) . . ?
C032 C038 H03I 109.3 . . ?
C032 C038 H03J 109.3 . . ?
H03I C038 H03J 107.9 . . ?
Si0A C039 H4BA 109.5 . . ?
Si0A C039 H9EA 109.5 . . ?
Si0A C039 H0FA 109.5 . . ?
H4BA C039 H9EA 109.5 . . ?
H4BA C039 H0FA 109.5 . . ?
H9EA C039 H0FA 109.5 . . ?
Si0B C03A H9DA 109.5 . . ?
Si0B C03A H1FA 109.5 . . ?
Si0B C03A H2FA 109.5 . . ?
H9DA C03A H1FA 109.5 . . ?
H9DA C03A H2FA 109.5 . . ?
H1FA C03A H2FA 109.5 . . ?
C01Y C03B C024 112.7(3) . . ?
C01Y C03B H0EA 109.1 . . ?
C01Y C03B H3FA 109.1 . . ?
C024 C03B H0EA 109.1 . . ?
C024 C03B H3FA 109.1 . . ?
H0EA C03B H3FA 107.8 . . ?
C015 C03C H5BA 109.2 . . ?
C015 C03C H4FA 109.2 . . ?
C015 C03C C03G 112.1(4) . . ?
H5BA C03C H4FA 107.9 . . ?
C03G C03C H5BA 109.2 . . ?
C03G C03C H4FA 109.2 . . ?
C02F C03D H6BA 109.4 . . ?
C02F C03D H5FA 109.4 . . ?
H6BA C03D H5FA 108.0 . . ?
C03G C03D C02F 111.3(4) . . ?
C03G C03D H6BA 109.4 . . ?
C03G C03D H5FA 109.4 . . ?
Si0B C03E H1EA 109.5 . . ?
Si0B C03E H6FA 109.5 . . ?
Si0B C03E H7FA 109.5 . . ?
H1EA C03E H6FA 109.5 . . ?
H1EA C03E H7FA 109.5 . . ?
H6FA C03E H7FA 109.5 . . ?
C030 C03F H7BA 109.4 . . ?
C030 C03F H8FA 109.4 . . ?
C033 C03F C030 111.0(4) . . ?
C033 C03F H7BA 109.4 . . ?
C033 C03F H8FA 109.4 . . ?
H7BA C03F H8FA 108.0 . . ?
C03C C03G C03D 111.5(4) . . ?
C03C C03G H8BA 109.3 . . ?
C03C C03G H9FA 109.3 . . ?
C03D C03G H8BA 109.3 . . ?
C03D C03G H9FA 109.3 . . ?
H8BA C03G H9FA 108.0 . . ?
H03K C03H H03L 107.9 . . ?
C03I C03H H03K 109.3 . . ?
C03I C03H H03L 109.3 . . ?
C03J C03H H03K 109.3 . . ?
C03J C03H H03L 109.3 . . ?
C03J C03H C03I 111.7(5) . . ?
C01R C03I H03M 109.3 . . ?
C01R C03I H03N 109.3 . . ?
C03H C03I C01R 111.8(5) . . ?
C03H C03I H03M 109.3 . . ?
C03H C03I H03N 109.3 . . ?
H03M C03I H03N 107.9 . . ?
C03H C03J H03O 109.5 . . ?
C03H C03J H03P 109.5 . . ?
C03H C03J C03M 110.8(6) . . ?
H03O C03J H03P 108.1 . . ?
C03M C03J H03O 109.5 . . ?
C03M C03J H03P 109.5 . . ?
C01R C03K H03Q 108.8 . . ?
C01R C03K H03R 108.8 . . ?
C01R C03K C03M 113.8(5) . . ?
H03Q C03K H03R 107.7 . . ?
C03M C03K H03Q 108.8 . . ?
C03M C03K H03R 108.8 . . ?
Si0E C03L H03S 109.5 . . ?
Si0E C03L H03T 109.5 . . ?
Si0E C03L H03U 109.5 . . ?
H03S C03L H03T 109.5 . . ?
H03S C03L H03U 109.5 . . ?
H03T C03L H03U 109.5 . . ?
C03J C03M C03K 111.6(6) . . ?
C03J C03M H03V 109.3 . . ?
C03J C03M H03W 109.3 . . ?
C03K C03M H03V 109.3 . . ?
C03K C03M H03W 109.3 . . ?
H03V C03M H03W 108.0 . . ?
Si0E C03N H03X 109.5 . . ?
Si0E C03N H03Y 109.5 . . ?
Si0E C03N H0GA 109.5 . . ?
H03X C03N H03Y 109.5 . . ?
H03X C03N H0GA 109.5 . . ?
H03Y C03N H0GA 109.5 . . ?
Si0E C40 H40A 109.5 . . ?
Si0E C40 H40B 109.5 . . ?
Si0E C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C01R C0AA H0AA 122.2 . . ?
C01R C0AA C1AA 115.6(11) . . ?
C1AA C0AA H0AA 122.2 . . ?
C0AA C1AA H1AA 109.3 . . ?
C0AA C1AA H1AB 109.3 . . ?
C0AA C1AA C2AA 111.7(15) . . ?
H1AA C1AA H1AB 107.9 . . ?
C2AA C1AA H1AA 109.3 . . ?
C2AA C1AA H1AB 109.3 . . ?
C1AA C2AA H2AA 109.7 . . ?
C1AA C2AA H2AB 109.7 . . ?
H2AA C2AA H2AB 108.2 . . ?
C3AA C2AA C1AA 109.9(13) . . ?
C3AA C2AA H2AA 109.7 . . ?
C3AA C2AA H2AB 109.7 . . ?
C2AA C3AA H3AA 109.5 . . ?
C2AA C3AA H3AB 109.5 . . ?
C2AA C3AA C4AA 110.9(12) . . ?
H3AA C3AA H3AB 108.1 . . ?
C4AA C3AA H3AA 109.5 . . ?
C4AA C3AA H3AB 109.5 . . ?
C01R C4AA H4AA 109.7 . . ?
C01R C4AA H4AB 109.7 . . ?
C3AA C4AA C01R 109.7(10) . . ?
C3AA C4AA H4AA 109.7 . . ?
C3AA C4AA H4AB 109.7 . . ?
H4AA C4AA H4AB 108.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.382
_oxdiff_exptl_absorpt_empirical_full_min 0.254
####################################################################### 
# 
# 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_shelxl_CCDC4
_audit_block_doi                 10.5517/ccdc.csd.cc1nq2hy
_database_code_depnum_ccdc_archive 'CCDC 1540560'
_audit_update_record             
;
2017-03-28 deposited with the CCDC.
2018-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H55 I Ni P2 S'
_chemical_formula_sum            'C35 H55 I Ni P2 S'
_chemical_formula_weight         755.40

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   12.354(9)
_cell_length_b                   16.268(11)
_cell_length_c                   20.938(14)
_cell_angle_alpha                75.82(2)
_cell_angle_beta                 88.78(3)
_cell_angle_gamma                78.187(16)
_cell_volume                     3992(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5262
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.40

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_F_000             1568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.412
_shelx_estimated_absorpt_T_min   0.838
_shelx_estimated_absorpt_T_max   0.872
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_T_max  0.862


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 13.653
_diffrn_reflns_number            35079
_diffrn_reflns_av_unetI/netI     0.2173
_diffrn_reflns_av_R_equivalents  0.1535
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.012
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             14039
_reflns_number_gt                6623
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          ', SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0529P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14039
_refine_ls_number_parameters     721
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1921
_refine_ls_R_factor_gt           0.0882
_refine_ls_wR_factor_ref         0.2153
_refine_ls_wR_factor_gt          0.1597
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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
I1 I 0.16597(7) 0.37745(5) 0.25410(4) 0.0422(3) Uani 1 1 d . . . . .
I2 I 0.16273(8) -0.15813(6) 0.35628(4) 0.0473(3) Uani 1 1 d . . . . .
Ni1 Ni 0.05105(13) 0.26925(9) 0.24127(7) 0.0310(4) Uani 1 1 d . . . . .
Ni2 Ni 0.07447(13) -0.23165(10) 0.28212(8) 0.0344(4) Uani 1 1 d . . . . .
S82 S 0.0306(3) -0.0774(2) 0.14664(17) 0.0473(9) Uani 1 1 d . . . . .
S85 S -0.1442(3) 0.3755(2) 0.31730(19) 0.0566(10) Uani 1 1 d . . . . .
P1 P 0.0342(3) -0.3284(2) 0.36954(16) 0.0341(8) Uani 1 1 d . . . . .
P2 P -0.0398(3) 0.1661(2) 0.25160(16) 0.0335(8) Uani 1 1 d . . . . .
P83 P -0.0171(3) -0.2881(2) 0.22264(16) 0.0345(8) Uani 1 1 d . . . . .
P84 P 0.2039(3) 0.1763(2) 0.22296(16) 0.0340(8) Uani 1 1 d . . . . .
C2 C 0.0495(10) -0.3128(8) 0.1479(5) 0.037(3) Uani 1 1 d . . . . .
H2 H 0.0553 -0.2564 0.1170 0.044 Uiso 1 1 calc R U . . .
C3 C 0.1584(10) -0.4157(7) 0.4052(6) 0.034(3) Uani 1 1 d . . . . .
H3 H 0.1305 -0.4693 0.4261 0.041 Uiso 1 1 calc R U . . .
C4 C -0.2417(10) 0.4716(7) 0.2070(8) 0.046(4) Uani 1 1 d . . . . .
C5 C 0.1695(10) -0.3659(8) 0.1662(6) 0.040(3) Uani 1 1 d . . . . .
H5A H 0.2100 -0.3347 0.1894 0.048 Uiso 1 1 calc R U . . .
H5B H 0.1670 -0.4229 0.1961 0.048 Uiso 1 1 calc R U . . .
C6 C -0.1532(9) -0.2126(7) 0.1955(6) 0.032(3) Uani 1 1 d . . . . .
H6 H -0.1431 -0.1779 0.1500 0.038 Uiso 1 1 calc R U . . .
C7 C -0.0624(10) -0.3887(8) 0.3433(5) 0.035(3) Uani 1 1 d . . . . .
H7A H -0.0492 -0.4487 0.3713 0.042 Uiso 1 1 calc R U . . .
H7B H -0.1397 -0.3603 0.3489 0.042 Uiso 1 1 calc R U . . .
C8 C -0.0324(9) -0.2945(7) 0.4418(6) 0.034(3) Uani 1 1 d . . . . .
H8 H 0.0229 -0.2712 0.4625 0.040 Uiso 1 1 calc R U . . .
C9 C -0.0605(10) -0.3711(7) 0.4950(6) 0.037(3) Uani 1 1 d . . . . .
H9A H -0.1150 -0.3965 0.4765 0.044 Uiso 1 1 calc R U . . .
H9B H 0.0073 -0.4165 0.5082 0.044 Uiso 1 1 calc R U . . .
C10 C -0.1866(10) -0.1470(8) 0.2382(6) 0.046(4) Uani 1 1 d . . . . .
H10A H -0.2039 -0.1779 0.2830 0.055 Uiso 1 1 calc R U . . .
H10B H -0.1240 -0.1190 0.2423 0.055 Uiso 1 1 calc R U . . .
C11 C 0.1341(11) -0.0457(9) 0.0917(6) 0.044(4) Uani 1 1 d . . . . .
C12 C -0.1151(11) 0.1493(8) 0.3290(6) 0.039(3) Uani 1 1 d . . . . .
H12 H -0.1794 0.1991 0.3245 0.047 Uiso 1 1 calc R U . . .
C13 C 0.1633(11) 0.0749(7) 0.2161(6) 0.046(4) Uani 1 1 d . . . . .
H13A H 0.1459 0.0782 0.1694 0.055 Uiso 1 1 calc R U . . .
H13B H 0.2249 0.0247 0.2321 0.055 Uiso 1 1 calc R U . . .
C14 C -0.0134(10) -0.3606(8) 0.1102(6) 0.043(3) Uani 1 1 d . . . . .
H14A H -0.0221 -0.4163 0.1400 0.051 Uiso 1 1 calc R U . . .
H14B H -0.0882 -0.3251 0.0968 0.051 Uiso 1 1 calc R U . . .
C15 C 0.1215(11) -0.1572(8) 0.1991(7) 0.046(4) Uani 1 1 d . . . . .
C16 C -0.2146(11) -0.2715(8) 0.5375(6) 0.047(4) Uani 1 1 d . . . . .
H16A H -0.2443 -0.2530 0.5772 0.056 Uiso 1 1 calc R U . . .
H16B H -0.2712 -0.2955 0.5193 0.056 Uiso 1 1 calc R U . . .
C17 C 0.2244(11) -0.3952(8) 0.4583(6) 0.046(4) Uani 1 1 d . . . . .
H17A H 0.1752 -0.3830 0.4942 0.056 Uiso 1 1 calc R U . . .
H17B H 0.2552 -0.3432 0.4391 0.056 Uiso 1 1 calc R U . . .
C18 C 0.3287(11) -0.0838(8) 0.0775(7) 0.051(4) Uani 1 1 d . . . . .
H18 H 0.3994 -0.1180 0.0929 0.061 Uiso 1 1 calc R U . . .
C19 C 0.3164(9) 0.1422(8) 0.2885(5) 0.035(3) Uani 1 1 d . . . . .
H19 H 0.3354 0.1966 0.2948 0.042 Uiso 1 1 calc R U . . .
C20 C -0.1182(10) 0.4138(7) 0.1238(7) 0.044(4) Uani 1 1 d . . . . .
H20A H -0.1725 0.4597 0.0951 0.066 Uiso 1 1 calc R U . . .
H20B H -0.1208 0.3579 0.1146 0.066 Uiso 1 1 calc R U . . .
H20C H -0.0440 0.4259 0.1154 0.066 Uiso 1 1 calc R U . . .
C21 C -0.0408(11) 0.1498(8) 0.3872(6) 0.045(4) Uani 1 1 d . . . . .
H21A H -0.0108 0.2034 0.3770 0.054 Uiso 1 1 calc R U . . .
H21B H 0.0222 0.0996 0.3944 0.054 Uiso 1 1 calc R U . . .
C22 C -0.1081(10) -0.3409(8) 0.5559(6) 0.040(3) Uani 1 1 d . . . . .
H22A H -0.1241 -0.3911 0.5896 0.048 Uiso 1 1 calc R U . . .
H22B H -0.0527 -0.3170 0.5752 0.048 Uiso 1 1 calc R U . . .
C23 C 0.4260(11) 0.0859(10) 0.2716(7) 0.066(5) Uani 1 1 d . . . . .
H23A H 0.4110 0.0316 0.2639 0.079 Uiso 1 1 calc R U . . .
H23B H 0.4551 0.1177 0.2306 0.079 Uiso 1 1 calc R U . . .
C24 C 0.3349(11) -0.5128(8) 0.3767(7) 0.055(4) Uani 1 1 d . . . . .
H24A H 0.3065 -0.5664 0.3938 0.066 Uiso 1 1 calc R U . . .
H24B H 0.3852 -0.5221 0.3405 0.066 Uiso 1 1 calc R U . . .
C25 C -0.1612(11) 0.0642(8) 0.3476(6) 0.048(4) Uani 1 1 d . . . . .
H25A H -0.2089 0.0622 0.3108 0.058 Uiso 1 1 calc R U . . .
H25B H -0.0988 0.0135 0.3545 0.058 Uiso 1 1 calc R U . . .
C26 C -0.2884(11) -0.0771(8) 0.2075(7) 0.050(4) Uani 1 1 d . . . . .
H26A H -0.3082 -0.0356 0.2355 0.060 Uiso 1 1 calc R U . . .
H26B H -0.2704 -0.0447 0.1634 0.060 Uiso 1 1 calc R U . . .
C27 C -0.0855(10) 0.3561(7) 0.2427(6) 0.034(3) Uani 1 1 d . . . . .
C28 C 0.2740(10) 0.0974(8) 0.3544(6) 0.043(3) Uani 1 1 d . . . . .
H28A H 0.2509 0.0442 0.3500 0.051 Uiso 1 1 calc R U . . .
H28B H 0.2086 0.1364 0.3664 0.051 Uiso 1 1 calc R U . . .
C29 C -0.0456(11) -0.3908(8) 0.2717(5) 0.038(3) Uani 1 1 d . . . . .
H29A H -0.1128 -0.4022 0.2535 0.046 Uiso 1 1 calc R U . . .
H29B H 0.0171 -0.4386 0.2689 0.046 Uiso 1 1 calc R U . . .
C30 C -0.1116(11) 0.1451(9) 0.4512(6) 0.051(4) Uani 1 1 d . . . . .
H30A H -0.0645 0.1456 0.4887 0.062 Uiso 1 1 calc R U . . .
H30B H -0.1729 0.1966 0.4442 0.062 Uiso 1 1 calc R U . . .
C31 C -0.0882(10) 0.1780(9) 0.1175(6) 0.044(3) Uani 1 1 d . . . . .
H31A H -0.0691 0.2359 0.1044 0.053 Uiso 1 1 calc R U . . .
H31B H -0.0187 0.1341 0.1206 0.053 Uiso 1 1 calc R U . . .
C32 C 0.2307(12) -0.1620(9) 0.1775(6) 0.050(4) Uani 1 1 d . . . . .
C34 C -0.3855(11) -0.1183(10) 0.2012(8) 0.065(5) Uani 1 1 d . . . . .
H34A H -0.4492 -0.0730 0.1796 0.079 Uiso 1 1 calc R U . . .
H34B H -0.4077 -0.1464 0.2455 0.079 Uiso 1 1 calc R U . . .
C35 C 0.3927(12) 0.1881(10) 0.0484(6) 0.060(4) Uani 1 1 d . . . . .
H35A H 0.4512 0.2142 0.0623 0.072 Uiso 1 1 calc R U . . .
H35B H 0.4285 0.1425 0.0266 0.072 Uiso 1 1 calc R U . . .
C36 C -0.1586(12) 0.0637(10) 0.4674(7) 0.066(5) Uani 1 1 d . . . . .
H36A H -0.2050 0.0631 0.5066 0.079 Uiso 1 1 calc R U . . .
H36B H -0.0973 0.0123 0.4781 0.079 Uiso 1 1 calc R U . . .
C37 C -0.1359(11) -0.2211(8) 0.4239(6) 0.045(4) Uani 1 1 d . . . . .
H37A H -0.1915 -0.2408 0.4012 0.055 Uiso 1 1 calc R U . . .
H37B H -0.1154 -0.1705 0.3929 0.055 Uiso 1 1 calc R U . . .
C38 C 0.3318(12) 0.1472(9) 0.1101(7) 0.055(4) Uani 1 1 d . . . . .
H38A H 0.3858 0.1031 0.1413 0.066 Uiso 1 1 calc R U . . .
H38B H 0.2765 0.1180 0.0965 0.066 Uiso 1 1 calc R U . . .
C39 C -0.1884(11) -0.1928(8) 0.4854(7) 0.053(4) Uani 1 1 d . . . . .
H39A H -0.1366 -0.1661 0.5050 0.063 Uiso 1 1 calc R U . . .
H39B H -0.2574 -0.1488 0.4717 0.063 Uiso 1 1 calc R U . . .
C40 C 0.4721(12) 0.0164(10) 0.3931(7) 0.069(5) Uani 1 1 d . . . . .
H40A H 0.5290 0.0061 0.4284 0.082 Uiso 1 1 calc R U . . .
H40B H 0.4585 -0.0404 0.3898 0.082 Uiso 1 1 calc R U . . .
C41 C 0.2351(10) -0.4364(9) 0.3482(6) 0.051(4) Uani 1 1 d . . . . .
H41A H 0.2633 -0.3842 0.3257 0.061 Uiso 1 1 calc R U . . .
H41B H 0.1922 -0.4525 0.3155 0.061 Uiso 1 1 calc R U . . .
C42 C 0.3199(12) -0.4737(9) 0.4861(7) 0.063(5) Uani 1 1 d . . . . .
H42A H 0.2882 -0.5247 0.5071 0.076 Uiso 1 1 calc R U . . .
H42B H 0.3624 -0.4603 0.5205 0.076 Uiso 1 1 calc R U . . .
C43 C -0.1405(12) 0.1668(11) 0.1856(6) 0.061(4) Uani 1 1 d . . . . .
H43 H -0.1457 0.1044 0.1959 0.073 Uiso 1 1 calc R U . . .
C44 C -0.3550(11) -0.1862(9) 0.1602(7) 0.056(4) Uani 1 1 d . . . . .
H44A H -0.3405 -0.1569 0.1145 0.067 Uiso 1 1 calc R U . . .
H44B H -0.4179 -0.2149 0.1588 0.067 Uiso 1 1 calc R U . . .
C45 C 0.3640(11) 0.0734(10) 0.4093(6) 0.054(4) Uani 1 1 d . . . . .
H45A H 0.3351 0.0422 0.4507 0.065 Uiso 1 1 calc R U . . .
H45B H 0.3807 0.1273 0.4169 0.065 Uiso 1 1 calc R U . . .
C46 C 0.0467(12) -0.3785(10) 0.0491(6) 0.058(4) Uani 1 1 d . . . . .
H46A H 0.0461 -0.3228 0.0165 0.069 Uiso 1 1 calc R U . . .
H46B H 0.0071 -0.4133 0.0289 0.069 Uiso 1 1 calc R U . . .
C47 C -0.2502(10) -0.2559(8) 0.1905(6) 0.047(4) Uani 1 1 d . . . . .
H47A H -0.2664 -0.2886 0.2349 0.057 Uiso 1 1 calc R U . . .
H47B H -0.2304 -0.2974 0.1625 0.057 Uiso 1 1 calc R U . . .
C48 C -0.3384(12) 0.5129(9) 0.3017(8) 0.061(4) Uani 1 1 d . . . . .
H48 H -0.3453 0.5049 0.3480 0.073 Uiso 1 1 calc R U . . .
C49 C -0.2491(11) 0.4596(9) 0.2763(8) 0.050(4) Uani 1 1 d . . . . .
C50 C 0.2501(12) 0.3273(9) 0.0326(6) 0.051(4) Uani 1 1 d . . . . .
H50A H 0.1959 0.3696 0.0004 0.062 Uiso 1 1 calc R U . . .
H50B H 0.3034 0.3586 0.0456 0.062 Uiso 1 1 calc R U . . .
C51 C 0.2379(12) -0.1002(9) 0.1150(7) 0.050(4) Uani 1 1 d . . . . .
C52 C 0.2307(11) -0.3792(10) 0.1025(6) 0.056(4) Uani 1 1 d . . . . .
H52A H 0.2357 -0.3222 0.0734 0.067 Uiso 1 1 calc R U . . .
H52B H 0.3068 -0.4131 0.1143 0.067 Uiso 1 1 calc R U . . .
C53 C 0.5122(10) 0.0643(11) 0.3271(6) 0.067(5) Uani 1 1 d . . . . .
H53A H 0.5312 0.1186 0.3323 0.080 Uiso 1 1 calc R U . . .
H53B H 0.5802 0.0278 0.3152 0.080 Uiso 1 1 calc R U . . .
C54 C 0.1885(10) 0.2880(8) 0.0942(6) 0.044(3) Uani 1 1 d . . . . .
H54A H 0.1308 0.2609 0.0808 0.052 Uiso 1 1 calc R U . . .
H54B H 0.1519 0.3346 0.1150 0.052 Uiso 1 1 calc R U . . .
C55 C 0.3359(10) -0.2215(9) 0.2111(7) 0.062(4) Uani 1 1 d . . . . .
H55A H 0.3994 -0.2098 0.1841 0.093 Uiso 1 1 calc R U . . .
H55B H 0.3302 -0.2820 0.2162 0.093 Uiso 1 1 calc R U . . .
H55C H 0.3458 -0.2111 0.2545 0.093 Uiso 1 1 calc R U . . .
C56 C 0.0598(11) 0.0636(7) 0.2583(6) 0.043(3) Uani 1 1 d . . . . .
H56A H 0.0839 0.0385 0.3051 0.051 Uiso 1 1 calc R U . . .
H56B H 0.0228 0.0223 0.2440 0.051 Uiso 1 1 calc R U . . .
C57 C 0.2171(14) 0.0316(9) -0.0023(7) 0.055(4) Uani 1 1 d . . . . .
H57 H 0.2107 0.0755 -0.0423 0.066 Uiso 1 1 calc R U . . .
C58 C 0.3223(14) -0.0210(10) 0.0192(8) 0.061(4) Uani 1 1 d . . . . .
H58 H 0.3863 -0.0132 -0.0056 0.073 Uiso 1 1 calc R U . . .
C59 C 0.3997(11) -0.4965(10) 0.4312(7) 0.058(4) Uani 1 1 d . . . . .
H59A H 0.4375 -0.4480 0.4131 0.069 Uiso 1 1 calc R U . . .
H59B H 0.4568 -0.5488 0.4502 0.069 Uiso 1 1 calc R U . . .
C60 C -0.1648(13) 0.1688(12) 0.0644(7) 0.079(5) Uani 1 1 d . . . . .
H60A H -0.1376 0.1944 0.0207 0.095 Uiso 1 1 calc R U . . .
H60B H -0.1593 0.1064 0.0677 0.095 Uiso 1 1 calc R U . . .
C61 C 0.3119(11) 0.2574(10) 0.0002(7) 0.057(4) Uani 1 1 d . . . . .
H61A H 0.2579 0.2301 -0.0169 0.068 Uiso 1 1 calc R U . . .
H61B H 0.3529 0.2845 -0.0376 0.068 Uiso 1 1 calc R U . . .
C62 C -0.3169(13) 0.5359(10) 0.1614(9) 0.070(5) Uani 1 1 d . . . . .
H62 H -0.3086 0.5448 0.1151 0.084 Uiso 1 1 calc R U . . .
C63 C -0.2276(12) 0.0593(10) 0.4098(7) 0.060(4) Uani 1 1 d . . . . .
H63A H -0.2928 0.1078 0.4019 0.072 Uiso 1 1 calc R U . . .
H63B H -0.2546 0.0044 0.4208 0.072 Uiso 1 1 calc R U . . .
C64 C -0.2773(14) 0.2077(14) 0.0671(8) 0.103(7) Uani 1 1 d . . . . .
H64A H -0.3205 0.1861 0.0378 0.124 Uiso 1 1 calc R U . . .
H64B H -0.2858 0.2709 0.0489 0.124 Uiso 1 1 calc R U . . .
C65 C 0.1221(12) 0.0204(8) 0.0340(7) 0.053(4) Uani 1 1 d . . . . .
H65 H 0.0519 0.0567 0.0197 0.064 Uiso 1 1 calc R U . . .
C66 C 0.1677(12) -0.4275(10) 0.0660(7) 0.061(4) Uani 1 1 d . . . . .
H66A H 0.1683 -0.4862 0.0940 0.074 Uiso 1 1 calc R U . . .
H66B H 0.2058 -0.4338 0.0249 0.074 Uiso 1 1 calc R U . . .
C67 C 0.2722(10) 0.2182(8) 0.1453(6) 0.042(3) Uani 1 1 d . . . . .
H67 H 0.3299 0.2476 0.1568 0.051 Uiso 1 1 calc R U . . .
C68 C -0.3287(12) 0.1929(12) 0.1350(7) 0.074(5) Uani 1 1 d . . . . .
H68A H -0.3411 0.1329 0.1483 0.088 Uiso 1 1 calc R U . . .
H68B H -0.4014 0.2329 0.1324 0.088 Uiso 1 1 calc R U . . .
C69 C -0.2531(13) 0.2077(12) 0.1878(8) 0.091(6) Uani 1 1 d . . . . .
H69A H -0.2580 0.2708 0.1813 0.109 Uiso 1 1 calc R U . . .
H69B H -0.2809 0.1855 0.2321 0.109 Uiso 1 1 calc R U . . .
C70 C -0.4161(13) 0.5769(9) 0.2586(10) 0.078(6) Uani 1 1 d . . . . .
H70 H -0.4738 0.6128 0.2759 0.093 Uiso 1 1 calc R U . . .
C71 C -0.1426(11) 0.4107(8) 0.1883(8) 0.048(4) Uani 1 1 d . . . . .
C73 C -0.4084(13) 0.5879(10) 0.1895(9) 0.070(5) Uani 1 1 d . . . . .
H73 H -0.4630 0.6295 0.1610 0.085 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
I1 Ni1 2.541(2) . ?
I2 Ni2 2.559(2) . ?
Ni1 C27 1.971(12) . ?
Ni1 P2 2.169(4) . ?
Ni1 P84 2.254(4) . ?
Ni2 C15 2.011(13) . ?
Ni2 P83 2.172(4) . ?
Ni2 P1 2.224(4) . ?
S82 C15 1.705(13) . ?
S82 C11 1.773(12) . ?
S85 C49 1.743(14) . ?
S85 C27 1.778(12) . ?
P1 C8 1.854(11) . ?
P1 C7 1.861(11) . ?
P1 C3 1.888(12) . ?
P2 C56 1.836(12) . ?
P2 C12 1.841(12) . ?
P2 C43 1.875(13) . ?
P83 C29 1.832(11) . ?
P83 C2 1.845(12) . ?
P83 C6 1.874(11) . ?
P84 C67 1.858(12) . ?
P84 C13 1.859(12) . ?
P84 C19 1.875(11) . ?
C2 C14 1.552(15) . ?
C2 C5 1.558(15) . ?
C2 H2 1.0000 . ?
C3 C17 1.532(15) . ?
C3 C41 1.566(16) . ?
C3 H3 1.0000 . ?
C4 C49 1.419(19) . ?
C4 C62 1.421(19) . ?
C4 C71 1.519(18) . ?
C5 C52 1.558(16) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C47 1.526(15) . ?
C6 C10 1.543(15) . ?
C6 H6 1.0000 . ?
C7 C29 1.516(14) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C37 1.541(16) . ?
C8 C9 1.547(15) . ?
C8 H8 1.0000 . ?
C9 C22 1.540(15) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C26 1.542(16) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C65 1.394(17) . ?
C11 C51 1.420(18) . ?
C12 C21 1.544(15) . ?
C12 C25 1.562(16) . ?
C12 H12 1.0000 . ?
C13 C56 1.555(16) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C46 1.524(16) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C32 1.406(17) . ?
C16 C22 1.534(16) . ?
C16 C39 1.551(16) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C42 1.552(17) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C58 1.378(18) . ?
C18 C51 1.389(17) . ?
C18 H18 0.9500 . ?
C19 C28 1.531(16) . ?
C19 C23 1.558(16) . ?
C19 H19 1.0000 . ?
C20 C71 1.369(17) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C30 1.580(16) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C53 1.518(16) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C59 1.513(17) . ?
C24 C41 1.568(16) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C63 1.519(17) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C34 1.512(17) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C71 1.367(16) . ?
C28 C45 1.538(15) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C36 1.513(17) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C60 1.529(17) . ?
C31 C43 1.538(16) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C51 1.455(17) . ?
C32 C55 1.520(17) . ?
C34 C44 1.541(17) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C61 1.521(18) . ?
C35 C38 1.556(17) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C63 1.516(17) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C39 1.556(16) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C67 1.570(16) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C53 1.538(19) . ?
C40 C45 1.546(18) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C59 1.563(18) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C69 1.419(19) . ?
C43 H43 1.0000 . ?
C44 C47 1.565(16) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C66 1.547(18) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C70 1.409(19) . ?
C48 C49 1.436(18) . ?
C48 H48 0.9500 . ?
C50 C61 1.529(17) . ?
C50 C54 1.550(16) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C52 C66 1.542(17) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C67 1.573(16) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C65 1.404(18) . ?
C57 C58 1.417(19) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C64 1.41(2) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C73 1.47(2) . ?
C62 H62 0.9500 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C68 1.53(2) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65 0.9500 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67 1.0000 . ?
C68 C69 1.556(18) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C73 1.42(2) . ?
C70 H70 0.9500 . ?
C73 H73 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C27 Ni1 P2 92.2(3) . . ?
C27 Ni1 P84 171.4(4) . . ?
P2 Ni1 P84 88.51(14) . . ?
C27 Ni1 I1 90.0(3) . . ?
P2 Ni1 I1 168.34(11) . . ?
P84 Ni1 I1 91.08(11) . . ?
C15 Ni2 P83 89.3(4) . . ?
C15 Ni2 P1 172.7(4) . . ?
P83 Ni2 P1 87.35(14) . . ?
C15 Ni2 I2 93.1(4) . . ?
P83 Ni2 I2 174.00(12) . . ?
P1 Ni2 I2 90.93(11) . . ?
C15 S82 C11 94.0(7) . . ?
C49 S85 C27 93.2(7) . . ?
C8 P1 C7 103.9(5) . . ?
C8 P1 C3 104.8(5) . . ?
C7 P1 C3 103.7(5) . . ?
C8 P1 Ni2 121.2(4) . . ?
C7 P1 Ni2 109.0(4) . . ?
C3 P1 Ni2 112.6(4) . . ?
C56 P2 C12 104.4(6) . . ?
C56 P2 C43 103.3(7) . . ?
C12 P2 C43 105.7(6) . . ?
C56 P2 Ni1 108.5(4) . . ?
C12 P2 Ni1 112.3(4) . . ?
C43 P2 Ni1 121.1(5) . . ?
C29 P83 C2 105.6(6) . . ?
C29 P83 C6 107.8(6) . . ?
C2 P83 C6 107.0(5) . . ?
C29 P83 Ni2 110.1(4) . . ?
C2 P83 Ni2 117.0(4) . . ?
C6 P83 Ni2 109.0(4) . . ?
C67 P84 C13 107.1(6) . . ?
C67 P84 C19 105.2(5) . . ?
C13 P84 C19 105.7(6) . . ?
C67 P84 Ni1 113.3(4) . . ?
C13 P84 Ni1 108.5(4) . . ?
C19 P84 Ni1 116.4(4) . . ?
C14 C2 C5 109.7(10) . . ?
C14 C2 P83 115.5(9) . . ?
C5 C2 P83 109.3(8) . . ?
C14 C2 H2 107.3 . . ?
C5 C2 H2 107.3 . . ?
P83 C2 H2 107.3 . . ?
C17 C3 C41 110.6(10) . . ?
C17 C3 P1 114.5(8) . . ?
C41 C3 P1 109.6(8) . . ?
C17 C3 H3 107.3 . . ?
C41 C3 H3 107.3 . . ?
P1 C3 H3 107.3 . . ?
C49 C4 C62 122.9(13) . . ?
C49 C4 C71 112.2(11) . . ?
C62 C4 C71 124.8(15) . . ?
C52 C5 C2 109.9(10) . . ?
C52 C5 H5A 109.7 . . ?
C2 C5 H5A 109.7 . . ?
C52 C5 H5B 109.7 . . ?
C2 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C47 C6 C10 108.7(10) . . ?
C47 C6 P83 115.5(8) . . ?
C10 C6 P83 112.8(8) . . ?
C47 C6 H6 106.4 . . ?
C10 C6 H6 106.4 . . ?
P83 C6 H6 106.4 . . ?
C29 C7 P1 110.2(8) . . ?
C29 C7 H7A 109.6 . . ?
P1 C7 H7A 109.6 . . ?
C29 C7 H7B 109.6 . . ?
P1 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C37 C8 C9 109.8(10) . . ?
C37 C8 P1 113.9(8) . . ?
C9 C8 P1 112.8(8) . . ?
C37 C8 H8 106.6 . . ?
C9 C8 H8 106.6 . . ?
P1 C8 H8 106.6 . . ?
C22 C9 C8 110.9(9) . . ?
C22 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C22 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.0 . . ?
C26 C10 C6 110.9(9) . . ?
C26 C10 H10A 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C26 C10 H10B 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 108.0 . . ?
C65 C11 C51 122.7(12) . . ?
C65 C11 S82 128.4(12) . . ?
C51 C11 S82 108.9(10) . . ?
C21 C12 C25 107.9(10) . . ?
C21 C12 P2 110.4(9) . . ?
C25 C12 P2 115.4(8) . . ?
C21 C12 H12 107.6 . . ?
C25 C12 H12 107.6 . . ?
P2 C12 H12 107.6 . . ?
C56 C13 P84 108.3(8) . . ?
C56 C13 H13A 110.0 . . ?
P84 C13 H13A 110.0 . . ?
C56 C13 H13B 110.0 . . ?
P84 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
C46 C14 C2 112.3(11) . . ?
C46 C14 H14A 109.1 . . ?
C2 C14 H14A 109.1 . . ?
C46 C14 H14B 109.1 . . ?
C2 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
C32 C15 S82 111.7(10) . . ?
C32 C15 Ni2 125.5(10) . . ?
S82 C15 Ni2 122.7(7) . . ?
C22 C16 C39 109.0(11) . . ?
C22 C16 H16A 109.9 . . ?
C39 C16 H16A 109.9 . . ?
C22 C16 H16B 109.9 . . ?
C39 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
C3 C17 C42 109.4(10) . . ?
C3 C17 H17A 109.8 . . ?
C42 C17 H17A 109.8 . . ?
C3 C17 H17B 109.8 . . ?
C42 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
C58 C18 C51 123.9(14) . . ?
C58 C18 H18 118.0 . . ?
C51 C18 H18 118.0 . . ?
C28 C19 C23 110.5(10) . . ?
C28 C19 P84 110.7(8) . . ?
C23 C19 P84 115.6(8) . . ?
C28 C19 H19 106.5 . . ?
C23 C19 H19 106.5 . . ?
P84 C19 H19 106.5 . . ?
C71 C20 H20A 109.5 . . ?
C71 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C71 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C12 C21 C30 109.1(10) . . ?
C12 C21 H21A 109.9 . . ?
C30 C21 H21A 109.9 . . ?
C12 C21 H21B 109.9 . . ?
C30 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C16 C22 C9 110.9(10) . . ?
C16 C22 H22A 109.5 . . ?
C9 C22 H22A 109.5 . . ?
C16 C22 H22B 109.5 . . ?
C9 C22 H22B 109.5 . . ?
H22A C22 H22B 108.0 . . ?
C53 C23 C19 111.1(10) . . ?
C53 C23 H23A 109.4 . . ?
C19 C23 H23A 109.4 . . ?
C53 C23 H23B 109.4 . . ?
C19 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C59 C24 C41 113.1(12) . . ?
C59 C24 H24A 109.0 . . ?
C41 C24 H24A 109.0 . . ?
C59 C24 H24B 109.0 . . ?
C41 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C63 C25 C12 111.2(11) . . ?
C63 C25 H25A 109.4 . . ?
C12 C25 H25A 109.4 . . ?
C63 C25 H25B 109.4 . . ?
C12 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C34 C26 C10 110.4(11) . . ?
C34 C26 H26A 109.6 . . ?
C10 C26 H26A 109.6 . . ?
C34 C26 H26B 109.6 . . ?
C10 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C71 C27 S85 112.2(10) . . ?
C71 C27 Ni1 125.1(10) . . ?
S85 C27 Ni1 122.5(7) . . ?
C19 C28 C45 111.1(10) . . ?
C19 C28 H28A 109.4 . . ?
C45 C28 H28A 109.4 . . ?
C19 C28 H28B 109.4 . . ?
C45 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C7 C29 P83 111.2(8) . . ?
C7 C29 H29A 109.4 . . ?
P83 C29 H29A 109.4 . . ?
C7 C29 H29B 109.4 . . ?
P83 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C36 C30 C21 110.7(11) . . ?
C36 C30 H30A 109.5 . . ?
C21 C30 H30A 109.5 . . ?
C36 C30 H30B 109.5 . . ?
C21 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C60 C31 C43 112.7(11) . . ?
C60 C31 H31A 109.1 . . ?
C43 C31 H31A 109.1 . . ?
C60 C31 H31B 109.1 . . ?
C43 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
C15 C32 C51 112.5(13) . . ?
C15 C32 C55 128.3(12) . . ?
C51 C32 C55 119.2(13) . . ?
C26 C34 C44 110.5(11) . . ?
C26 C34 H34A 109.5 . . ?
C44 C34 H34A 109.5 . . ?
C26 C34 H34B 109.5 . . ?
C44 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C61 C35 C38 110.6(11) . . ?
C61 C35 H35A 109.5 . . ?
C38 C35 H35A 109.5 . . ?
C61 C35 H35B 109.5 . . ?
C38 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
C30 C36 C63 110.8(11) . . ?
C30 C36 H36A 109.5 . . ?
C63 C36 H36A 109.5 . . ?
C30 C36 H36B 109.5 . . ?
C63 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C8 C37 C39 112.6(10) . . ?
C8 C37 H37A 109.1 . . ?
C39 C37 H37A 109.1 . . ?
C8 C37 H37B 109.1 . . ?
C39 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
C35 C38 C67 110.9(11) . . ?
C35 C38 H38A 109.5 . . ?
C67 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C67 C38 H38B 109.5 . . ?
H38A C38 H38B 108.0 . . ?
C16 C39 C37 110.8(11) . . ?
C16 C39 H39A 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C16 C39 H39B 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
C53 C40 C45 107.9(11) . . ?
C53 C40 H40A 110.1 . . ?
C45 C40 H40A 110.1 . . ?
C53 C40 H40B 110.1 . . ?
C45 C40 H40B 110.1 . . ?
H40A C40 H40B 108.4 . . ?
C3 C41 C24 110.1(10) . . ?
C3 C41 H41A 109.6 . . ?
C24 C41 H41A 109.6 . . ?
C3 C41 H41B 109.6 . . ?
C24 C41 H41B 109.6 . . ?
H41A C41 H41B 108.2 . . ?
C17 C42 C59 112.0(11) . . ?
C17 C42 H42A 109.2 . . ?
C59 C42 H42A 109.2 . . ?
C17 C42 H42B 109.2 . . ?
C59 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C69 C43 C31 117.1(13) . . ?
C69 C43 P2 119.6(11) . . ?
C31 C43 P2 111.9(9) . . ?
C69 C43 H43 101.3 . . ?
C31 C43 H43 101.3 . . ?
P2 C43 H43 101.3 . . ?
C34 C44 C47 111.1(11) . . ?
C34 C44 H44A 109.4 . . ?
C47 C44 H44A 109.4 . . ?
C34 C44 H44B 109.4 . . ?
C47 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C28 C45 C40 113.1(11) . . ?
C28 C45 H45A 109.0 . . ?
C40 C45 H45A 109.0 . . ?
C28 C45 H45B 109.0 . . ?
C40 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
C14 C46 C66 111.6(11) . . ?
C14 C46 H46A 109.3 . . ?
C66 C46 H46A 109.3 . . ?
C14 C46 H46B 109.3 . . ?
C66 C46 H46B 109.3 . . ?
H46A C46 H46B 108.0 . . ?
C6 C47 C44 110.2(10) . . ?
C6 C47 H47A 109.6 . . ?
C44 C47 H47A 109.6 . . ?
C6 C47 H47B 109.6 . . ?
C44 C47 H47B 109.6 . . ?
H47A C47 H47B 108.1 . . ?
C70 C48 C49 120.6(15) . . ?
C70 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C4 C49 C48 118.8(13) . . ?
C4 C49 S85 110.8(10) . . ?
C48 C49 S85 130.4(13) . . ?
C61 C50 C54 111.7(11) . . ?
C61 C50 H50A 109.3 . . ?
C54 C50 H50A 109.3 . . ?
C61 C50 H50B 109.3 . . ?
C54 C50 H50B 109.3 . . ?
H50A C50 H50B 107.9 . . ?
C18 C51 C11 116.4(13) . . ?
C18 C51 C32 130.7(14) . . ?
C11 C51 C32 112.8(13) . . ?
C66 C52 C5 110.0(11) . . ?
C66 C52 H52A 109.7 . . ?
C5 C52 H52A 109.7 . . ?
C66 C52 H52B 109.7 . . ?
C5 C52 H52B 109.7 . . ?
H52A C52 H52B 108.2 . . ?
C23 C53 C40 112.6(12) . . ?
C23 C53 H53A 109.1 . . ?
C40 C53 H53A 109.1 . . ?
C23 C53 H53B 109.1 . . ?
C40 C53 H53B 109.1 . . ?
H53A C53 H53B 107.8 . . ?
C50 C54 C67 110.3(10) . . ?
C50 C54 H54A 109.6 . . ?
C67 C54 H54A 109.6 . . ?
C50 C54 H54B 109.6 . . ?
C67 C54 H54B 109.6 . . ?
H54A C54 H54B 108.1 . . ?
C32 C55 H55A 109.5 . . ?
C32 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C32 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C13 C56 P2 112.7(8) . . ?
C13 C56 H56A 109.1 . . ?
P2 C56 H56A 109.1 . . ?
C13 C56 H56B 109.1 . . ?
P2 C56 H56B 109.1 . . ?
H56A C56 H56B 107.8 . . ?
C65 C57 C58 121.5(14) . . ?
C65 C57 H57 119.2 . . ?
C58 C57 H57 119.2 . . ?
C18 C58 C57 117.7(14) . . ?
C18 C58 H58 121.1 . . ?
C57 C58 H58 121.1 . . ?
C24 C59 C42 109.8(11) . . ?
C24 C59 H59A 109.7 . . ?
C42 C59 H59A 109.7 . . ?
C24 C59 H59B 109.7 . . ?
C42 C59 H59B 109.7 . . ?
H59A C59 H59B 108.2 . . ?
C64 C60 C31 115.7(14) . . ?
C64 C60 H60A 108.4 . . ?
C31 C60 H60A 108.4 . . ?
C64 C60 H60B 108.4 . . ?
C31 C60 H60B 108.4 . . ?
H60A C60 H60B 107.4 . . ?
C35 C61 C50 111.6(11) . . ?
C35 C61 H61A 109.3 . . ?
C50 C61 H61A 109.3 . . ?
C35 C61 H61B 109.3 . . ?
C50 C61 H61B 109.3 . . ?
H61A C61 H61B 108.0 . . ?
C4 C62 C73 116.5(15) . . ?
C4 C62 H62 121.8 . . ?
C73 C62 H62 121.8 . . ?
C36 C63 C25 111.4(12) . . ?
C36 C63 H63A 109.3 . . ?
C25 C63 H63A 109.3 . . ?
C36 C63 H63B 109.3 . . ?
C25 C63 H63B 109.3 . . ?
H63A C63 H63B 108.0 . . ?
C60 C64 C68 116.8(15) . . ?
C60 C64 H64A 108.1 . . ?
C68 C64 H64A 108.1 . . ?
C60 C64 H64B 108.1 . . ?
C68 C64 H64B 108.1 . . ?
H64A C64 H64B 107.3 . . ?
C11 C65 C57 117.7(13) . . ?
C11 C65 H65 121.1 . . ?
C57 C65 H65 121.1 . . ?
C52 C66 C46 111.4(12) . . ?
C52 C66 H66A 109.4 . . ?
C46 C66 H66A 109.4 . . ?
C52 C66 H66B 109.4 . . ?
C46 C66 H66B 109.4 . . ?
H66A C66 H66B 108.0 . . ?
C38 C67 C54 108.2(10) . . ?
C38 C67 P84 115.1(9) . . ?
C54 C67 P84 111.7(8) . . ?
C38 C67 H67 107.2 . . ?
C54 C67 H67 107.2 . . ?
P84 C67 H67 107.2 . . ?
C64 C68 C69 111.6(13) . . ?
C64 C68 H68A 109.3 . . ?
C69 C68 H68A 109.3 . . ?
C64 C68 H68B 109.3 . . ?
C69 C68 H68B 109.3 . . ?
H68A C68 H68B 108.0 . . ?
C43 C69 C68 113.4(14) . . ?
C43 C69 H69A 108.9 . . ?
C68 C69 H69A 108.9 . . ?
C43 C69 H69B 108.9 . . ?
C68 C69 H69B 108.9 . . ?
H69A C69 H69B 107.7 . . ?
C48 C70 C73 120.2(16) . . ?
C48 C70 H70 119.9 . . ?
C73 C70 H70 119.9 . . ?
C27 C71 C20 127.0(14) . . ?
C27 C71 C4 111.6(13) . . ?
C20 C71 C4 121.5(13) . . ?
C70 C73 C62 121.0(15) . . ?
C70 C73 H73 119.5 . . ?
C62 C73 H73 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C29 P83 C2 C14 51.8(10) . . . . ?
C6 P83 C2 C14 -62.9(10) . . . . ?
Ni2 P83 C2 C14 174.6(7) . . . . ?
C29 P83 C2 C5 -72.5(9) . . . . ?
C6 P83 C2 C5 172.8(8) . . . . ?
Ni2 P83 C2 C5 50.3(9) . . . . ?
C8 P1 C3 C17 -43.6(10) . . . . ?
C7 P1 C3 C17 -152.2(9) . . . . ?
Ni2 P1 C3 C17 90.1(9) . . . . ?
C8 P1 C3 C41 -168.4(8) . . . . ?
C7 P1 C3 C41 82.9(9) . . . . ?
Ni2 P1 C3 C41 -34.8(9) . . . . ?
C14 C2 C5 C52 58.1(13) . . . . ?
P83 C2 C5 C52 -174.3(9) . . . . ?
C29 P83 C6 C47 -25.8(10) . . . . ?
C2 P83 C6 C47 87.3(10) . . . . ?
Ni2 P83 C6 C47 -145.4(8) . . . . ?
C29 P83 C6 C10 100.1(9) . . . . ?
C2 P83 C6 C10 -146.8(9) . . . . ?
Ni2 P83 C6 C10 -19.5(10) . . . . ?
C8 P1 C7 C29 158.1(8) . . . . ?
C3 P1 C7 C29 -92.6(9) . . . . ?
Ni2 P1 C7 C29 27.6(9) . . . . ?
C7 P1 C8 C37 -72.7(9) . . . . ?
C3 P1 C8 C37 178.7(8) . . . . ?
Ni2 P1 C8 C37 50.1(10) . . . . ?
C7 P1 C8 C9 53.3(9) . . . . ?
C3 P1 C8 C9 -55.2(9) . . . . ?
Ni2 P1 C8 C9 176.1(7) . . . . ?
C37 C8 C9 C22 -55.7(13) . . . . ?
P1 C8 C9 C22 176.1(8) . . . . ?
C47 C6 C10 C26 -59.9(13) . . . . ?
P83 C6 C10 C26 170.6(9) . . . . ?
C15 S82 C11 C65 -179.1(12) . . . . ?
C15 S82 C11 C51 1.5(10) . . . . ?
C56 P2 C12 C21 72.8(10) . . . . ?
C43 P2 C12 C21 -178.6(9) . . . . ?
Ni1 P2 C12 C21 -44.6(9) . . . . ?
C56 P2 C12 C25 -49.8(10) . . . . ?
C43 P2 C12 C25 58.7(11) . . . . ?
Ni1 P2 C12 C25 -167.2(8) . . . . ?
C67 P84 C13 C56 -151.5(8) . . . . ?
C19 P84 C13 C56 96.8(9) . . . . ?
Ni1 P84 C13 C56 -28.8(9) . . . . ?
C5 C2 C14 C46 -56.1(14) . . . . ?
P83 C2 C14 C46 179.9(9) . . . . ?
C11 S82 C15 C32 0.3(11) . . . . ?
C11 S82 C15 Ni2 179.1(8) . . . . ?
C41 C3 C17 C42 -58.8(13) . . . . ?
P1 C3 C17 C42 176.9(9) . . . . ?
C67 P84 C19 C28 -174.1(8) . . . . ?
C13 P84 C19 C28 -60.9(10) . . . . ?
Ni1 P84 C19 C28 59.6(9) . . . . ?
C67 P84 C19 C23 -47.4(11) . . . . ?
C13 P84 C19 C23 65.7(11) . . . . ?
Ni1 P84 C19 C23 -173.8(9) . . . . ?
C25 C12 C21 C30 -58.9(13) . . . . ?
P2 C12 C21 C30 174.1(9) . . . . ?
C39 C16 C22 C9 -59.8(13) . . . . ?
C8 C9 C22 C16 60.2(13) . . . . ?
C28 C19 C23 C53 -54.9(16) . . . . ?
P84 C19 C23 C53 178.3(11) . . . . ?
C21 C12 C25 C63 59.4(14) . . . . ?
P2 C12 C25 C63 -176.6(9) . . . . ?
C6 C10 C26 C34 59.5(15) . . . . ?
C49 S85 C27 C71 -0.2(10) . . . . ?
C49 S85 C27 Ni1 176.8(7) . . . . ?
C23 C19 C28 C45 53.6(14) . . . . ?
P84 C19 C28 C45 -177.0(9) . . . . ?
P1 C7 C29 P83 -37.8(11) . . . . ?
C2 P83 C29 C7 160.1(8) . . . . ?
C6 P83 C29 C7 -85.8(9) . . . . ?
Ni2 P83 C29 C7 33.0(10) . . . . ?
C12 C21 C30 C36 59.3(14) . . . . ?
S82 C15 C32 C51 -2.1(15) . . . . ?
Ni2 C15 C32 C51 179.3(9) . . . . ?
S82 C15 C32 C55 177.6(12) . . . . ?
Ni2 C15 C32 C55 -1(2) . . . . ?
C10 C26 C34 C44 -56.7(16) . . . . ?
C21 C30 C36 C63 -56.9(16) . . . . ?
C9 C8 C37 C39 53.6(13) . . . . ?
P1 C8 C37 C39 -178.8(9) . . . . ?
C61 C35 C38 C67 -58.1(15) . . . . ?
C22 C16 C39 C37 56.6(14) . . . . ?
C8 C37 C39 C16 -54.9(15) . . . . ?
C17 C3 C41 C24 56.3(14) . . . . ?
P1 C3 C41 C24 -176.5(9) . . . . ?
C59 C24 C41 C3 -54.7(15) . . . . ?
C3 C17 C42 C59 58.9(15) . . . . ?
C60 C31 C43 C69 -43(2) . . . . ?
C60 C31 C43 P2 173.8(11) . . . . ?
C56 P2 C43 C69 148.4(14) . . . . ?
C12 P2 C43 C69 39.0(16) . . . . ?
Ni1 P2 C43 C69 -90.1(14) . . . . ?
C56 P2 C43 C31 -69.1(12) . . . . ?
C12 P2 C43 C31 -178.5(10) . . . . ?
Ni1 P2 C43 C31 52.5(13) . . . . ?
C26 C34 C44 C47 55.8(16) . . . . ?
C19 C28 C45 C40 -56.0(15) . . . . ?
C53 C40 C45 C28 55.9(16) . . . . ?
C2 C14 C46 C66 54.1(15) . . . . ?
C10 C6 C47 C44 58.2(13) . . . . ?
P83 C6 C47 C44 -173.9(9) . . . . ?
C34 C44 C47 C6 -57.0(15) . . . . ?
C62 C4 C49 C48 2(2) . . . . ?
C71 C4 C49 C48 179.7(11) . . . . ?
C62 C4 C49 S85 179.9(10) . . . . ?
C71 C4 C49 S85 -2.3(14) . . . . ?
C70 C48 C49 C4 -1(2) . . . . ?
C70 C48 C49 S85 -178.7(11) . . . . ?
C27 S85 C49 C4 1.5(10) . . . . ?
C27 S85 C49 C48 179.2(13) . . . . ?
C58 C18 C51 C11 -2(2) . . . . ?
C58 C18 C51 C32 -178.6(14) . . . . ?
C65 C11 C51 C18 0.6(19) . . . . ?
S82 C11 C51 C18 -179.9(10) . . . . ?
C65 C11 C51 C32 177.6(12) . . . . ?
S82 C11 C51 C32 -2.9(14) . . . . ?
C15 C32 C51 C18 179.7(14) . . . . ?
C55 C32 C51 C18 0(2) . . . . ?
C15 C32 C51 C11 3.2(17) . . . . ?
C55 C32 C51 C11 -176.5(12) . . . . ?
C2 C5 C52 C66 -59.2(14) . . . . ?
C19 C23 C53 C40 57.8(17) . . . . ?
C45 C40 C53 C23 -56.9(16) . . . . ?
C61 C50 C54 C67 57.1(14) . . . . ?
P84 C13 C56 P2 40.2(11) . . . . ?
C12 P2 C56 C13 -154.6(9) . . . . ?
C43 P2 C56 C13 95.0(10) . . . . ?
Ni1 P2 C56 C13 -34.6(10) . . . . ?
C51 C18 C58 C57 2(2) . . . . ?
C65 C57 C58 C18 0(2) . . . . ?
C41 C24 C59 C42 53.9(15) . . . . ?
C17 C42 C59 C24 -56.1(15) . . . . ?
C43 C31 C60 C64 41(2) . . . . ?
C38 C35 C61 C50 56.3(16) . . . . ?
C54 C50 C61 C35 -56.4(16) . . . . ?
C49 C4 C62 C73 -3.0(19) . . . . ?
C71 C4 C62 C73 179.5(11) . . . . ?
C30 C36 C63 C25 56.5(17) . . . . ?
C12 C25 C63 C36 -58.1(16) . . . . ?
C31 C60 C64 C68 -45(2) . . . . ?
C51 C11 C65 C57 1.0(19) . . . . ?
S82 C11 C65 C57 -178.4(10) . . . . ?
C58 C57 C65 C11 -1.2(19) . . . . ?
C5 C52 C66 C46 57.1(15) . . . . ?
C14 C46 C66 C52 -54.6(16) . . . . ?
C35 C38 C67 C54 58.2(14) . . . . ?
C35 C38 C67 P84 -176.2(9) . . . . ?
C50 C54 C67 C38 -57.3(14) . . . . ?
C50 C54 C67 P84 175.1(8) . . . . ?
C13 P84 C67 C38 -28.4(11) . . . . ?
C19 P84 C67 C38 83.7(10) . . . . ?
Ni1 P84 C67 C38 -148.0(8) . . . . ?
C13 P84 C67 C54 95.5(9) . . . . ?
C19 P84 C67 C54 -152.4(9) . . . . ?
Ni1 P84 C67 C54 -24.1(10) . . . . ?
C60 C64 C68 C69 47(2) . . . . ?
C31 C43 C69 C68 47(2) . . . . ?
P2 C43 C69 C68 -172.8(11) . . . . ?
C64 C68 C69 C43 -47(2) . . . . ?
C49 C48 C70 C73 2(2) . . . . ?
S85 C27 C71 C20 178.9(11) . . . . ?
Ni1 C27 C71 C20 2.0(19) . . . . ?
S85 C27 C71 C4 -1.1(13) . . . . ?
Ni1 C27 C71 C4 -178.0(8) . . . . ?
C49 C4 C71 C27 2.2(15) . . . . ?
C62 C4 C71 C27 179.9(12) . . . . ?
C49 C4 C71 C20 -177.8(12) . . . . ?
C62 C4 C71 C20 -0.1(19) . . . . ?
C48 C70 C73 C62 -3(2) . . . . ?
C4 C62 C73 C70 3(2) . . . . ?

_refine_diff_density_max         1.081
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.138

_shelxl_version_number           2013-4



