# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

####################################################################### 
# 
# 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_k14gkk8
_database_code_depnum_ccdc_archive 'CCDC 1508395'
_audit_update_record             
;
2016-10-05 deposited with the CCDC.
2016-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C32 H38 Ni O2 P3 S2), 2(C24 H20 B), 0.5(C H2 Cl2)'
_chemical_formula_sum            'C112.50 H117 B2 Cl Ni2 O4 P6 S4'
_chemical_formula_weight         2021.60

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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.9740(2)
_cell_length_b                   14.1021(2)
_cell_length_c                   17.2015(4)
_cell_angle_alpha                102.5046(7)
_cell_angle_beta                 101.1188(7)
_cell_angle_gamma                106.1991(7)
_cell_volume                     2621.90(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    107634
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      27.485

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_F_000             1061
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.607
_shelx_estimated_absorpt_T_min   0.751
_shelx_estimated_absorpt_T_max   0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '387 1.4 degree images with ω scans'
_diffrn_reflns_number            53581
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.485
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             11899
_reflns_number_gt                9369
_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       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
;
 DENZO-SCALEPACK Z. Otwinowski and W. Minor, " 
 Processing of X-ray Diffraction Data Collected in Oscillation Mode ", 
 Methods in Enzymology, Volume 276: Macromolecular Crystallography, 
 part A, p.307-326, 1997,C.W. Carter, Jr. & R. M. Sweet, Eds., Academic Press.
;
_computing_structure_solution    
; 
 SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , 
 Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. 
 (1999) J. Appl. Cryst. 32, 115-119
;
_computing_structure_refinement  
;
 SHELXL-2014/7 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_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)+(0.0262P)²+2.5686P] 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         11899
_refine_ls_number_parameters     617
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1034
_refine_ls_wR_factor_gt          0.0963
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni 0.21407(3) 0.38096(2) 0.28337(2) 0.02142(8) Uani 1 1 d . . . . .
S1 S 0.07995(5) 0.43646(4) 0.33800(4) 0.02435(13) Uani 1 1 d . . . . .
S2 S 0.15217(5) 0.23645(5) 0.32038(4) 0.02833(14) Uani 1 1 d . . . . .
P1 P 0.24642(5) 0.50063(4) 0.22265(4) 0.02223(13) Uani 1 1 d . . . . .
P2 P 0.35562(5) 0.33897(4) 0.23846(4) 0.02253(13) Uani 1 1 d . . . . .
P3 P 0.01411(5) 0.28726(5) 0.33180(4) 0.02331(13) Uani 1 1 d . . . . .
O1 O -0.10049(15) 0.23661(12) 0.25544(10) 0.0288(4) Uani 1 1 d . . . . .
O2 O -0.04019(14) 0.26216(13) 0.40384(10) 0.0288(4) Uani 1 1 d . . . . .
C1 C 0.3928(2) 0.52110(18) 0.20000(15) 0.0268(5) Uani 1 1 d . . . . .
H1A H 0.3985 0.5585 0.1576 0.032 Uiso 1 1 calc R U . . .
H1B H 0.4591 0.5619 0.2506 0.032 Uiso 1 1 calc R U . . .
C2 C 0.4010(2) 0.41393(19) 0.16797(15) 0.0287(5) Uani 1 1 d . . . . .
H2A H 0.4848 0.4196 0.1662 0.034 Uiso 1 1 calc R U . . .
H2B H 0.3470 0.3794 0.1114 0.034 Uiso 1 1 calc R U . . .
C3 C 0.1353(2) 0.44574(17) 0.12204(14) 0.0239(5) Uani 1 1 d . . . . .
C4 C 0.0244(2) 0.37278(19) 0.11340(15) 0.0290(5) Uani 1 1 d . . . . .
H4 H 0.0040 0.3559 0.1606 0.035 Uiso 1 1 calc R U . . .
C5 C -0.0566(2) 0.3246(2) 0.03533(15) 0.0327(6) Uani 1 1 d . . . . .
H5 H -0.1329 0.2758 0.0296 0.039 Uiso 1 1 calc R U . . .
C6 C -0.0266(2) 0.3471(2) -0.03361(15) 0.0327(6) Uani 1 1 d . . . . .
H6 H -0.0817 0.3131 -0.0868 0.039 Uiso 1 1 calc R U . . .
C7 C 0.0834(2) 0.4192(2) -0.02537(16) 0.0335(6) Uani 1 1 d . . . . .
H7 H 0.1041 0.4344 -0.0730 0.040 Uiso 1 1 calc R U . . .
C8 C 0.1636(2) 0.46938(19) 0.05199(15) 0.0289(5) Uani 1 1 d . . . . .
H8 H 0.2383 0.5201 0.0574 0.035 Uiso 1 1 calc R U . . .
C9 C 0.2403(2) 0.62518(17) 0.27194(14) 0.0248(5) Uani 1 1 d . . . . .
C10 C 0.1363(2) 0.65050(18) 0.25130(15) 0.0274(5) Uani 1 1 d . . . . .
H10 H 0.0679 0.6026 0.2091 0.033 Uiso 1 1 calc R U . . .
C11 C 0.1317(2) 0.74527(19) 0.29194(17) 0.0335(6) Uani 1 1 d . . . . .
H11 H 0.0608 0.7624 0.2771 0.040 Uiso 1 1 calc R U . . .
C12 C 0.2303(2) 0.8145(2) 0.35390(19) 0.0407(7) Uani 1 1 d . . . . .
H12 H 0.2275 0.8794 0.3817 0.049 Uiso 1 1 calc R U . . .
C13 C 0.3336(3) 0.7891(2) 0.37551(19) 0.0471(8) Uani 1 1 d . . . . .
H13 H 0.4008 0.8366 0.4187 0.056 Uiso 1 1 calc R U . . .
C14 C 0.3397(2) 0.6954(2) 0.33475(17) 0.0361(6) Uani 1 1 d . . . . .
H14 H 0.4112 0.6790 0.3495 0.043 Uiso 1 1 calc R U . . .
C15 C 0.4909(2) 0.36881(17) 0.32079(15) 0.0259(5) Uani 1 1 d . . . . .
C16 C 0.6017(2) 0.3758(2) 0.30328(17) 0.0346(6) Uani 1 1 d . . . . .
H16 H 0.6071 0.3669 0.2479 0.041 Uiso 1 1 calc R U . . .
C17 C 0.7037(2) 0.3958(2) 0.36653(19) 0.0443(7) Uani 1 1 d . . . . .
H17 H 0.7786 0.3996 0.3543 0.053 Uiso 1 1 calc R U . . .
C18 C 0.6970(3) 0.4102(2) 0.44743(19) 0.0453(7) Uani 1 1 d . . . . .
H18 H 0.7673 0.4247 0.4908 0.054 Uiso 1 1 calc R U . . .
C19 C 0.5879(3) 0.4033(3) 0.46488(18) 0.0466(7) Uani 1 1 d . . . . .
H19 H 0.5832 0.4126 0.5204 0.056 Uiso 1 1 calc R U . . .
C20 C 0.4851(2) 0.3831(2) 0.40225(16) 0.0360(6) Uani 1 1 d . . . . .
H20 H 0.4104 0.3789 0.4150 0.043 Uiso 1 1 calc R U . . .
C21 C 0.3181(2) 0.20681(18) 0.17854(15) 0.0272(5) Uani 1 1 d . . . . .
C22 C 0.3842(2) 0.14402(19) 0.19822(17) 0.0343(6) Uani 1 1 d . . . . .
H22 H 0.4511 0.1697 0.2459 0.041 Uiso 1 1 calc R U . . .
C23 C 0.3522(3) 0.0438(2) 0.1479(2) 0.0438(7) Uani 1 1 d . . . . .
H23 H 0.3974 0.0011 0.1614 0.053 Uiso 1 1 calc R U . . .
C24 C 0.2559(3) 0.0063(2) 0.07898(19) 0.0449(7) Uani 1 1 d . . . . .
H24 H 0.2352 -0.0620 0.0445 0.054 Uiso 1 1 calc R U . . .
C25 C 0.1885(3) 0.0673(2) 0.05928(18) 0.0430(7) Uani 1 1 d . . . . .
H25 H 0.1217 0.0408 0.0115 0.052 Uiso 1 1 calc R U . . .
C26 C 0.2184(2) 0.1668(2) 0.10913(17) 0.0360(6) Uani 1 1 d . . . . .
H26 H 0.1710 0.2080 0.0961 0.043 Uiso 1 1 calc R U . . .
C27 C -0.1648(2) 0.1240(2) 0.22897(17) 0.0366(6) Uani 1 1 d . . . . .
H27 H -0.1292 0.0928 0.2702 0.044 Uiso 1 1 calc R U . . .
C28 C -0.1453(4) 0.0815(3) 0.1477(2) 0.0718(12) Uani 1 1 d . . . . .
H28A H -0.1877 0.0070 0.1279 0.108 Uiso 1 1 calc R U . . .
H28B H -0.0587 0.0954 0.1538 0.108 Uiso 1 1 calc R U . . .
H28C H -0.1765 0.1143 0.1077 0.108 Uiso 1 1 calc R U . . .
C29 C -0.2936(3) 0.1086(3) 0.2285(4) 0.107(2) Uani 1 1 d . . . . .
H29A H -0.3380 0.0348 0.2157 0.160 Uiso 1 1 calc R U . . .
H29B H -0.3302 0.1362 0.1865 0.160 Uiso 1 1 calc R U . . .
H29C H -0.2972 0.1446 0.2830 0.160 Uiso 1 1 calc R U . . .
C30 C 0.0372(2) 0.2830(2) 0.48855(15) 0.0315(6) Uani 1 1 d . . . . .
H30 H 0.1241 0.3107 0.4896 0.038 Uiso 1 1 calc R U . . .
C31 C 0.0126(3) 0.1826(2) 0.5090(2) 0.0493(8) Uani 1 1 d . . . . .
H31A H 0.0600 0.1940 0.5655 0.074 Uiso 1 1 calc R U . . .
H31B H 0.0354 0.1344 0.4702 0.074 Uiso 1 1 calc R U . . .
H31C H -0.0736 0.1537 0.5048 0.074 Uiso 1 1 calc R U . . .
C32 C 0.0051(3) 0.3632(2) 0.54466(17) 0.0452(7) Uani 1 1 d . . . . .
H32A H 0.0573 0.3823 0.6009 0.068 Uiso 1 1 calc R U . . .
H32B H -0.0795 0.3352 0.5448 0.068 Uiso 1 1 calc R U . . .
H32C H 0.0166 0.4243 0.5247 0.068 Uiso 1 1 calc R U . . .
B B 0.7150(3) 0.7472(2) 0.21740(18) 0.0278(6) Uani 1 1 d . . . . .
C33 C 0.8515(2) 0.82608(18) 0.22591(15) 0.0279(5) Uani 1 1 d . . . . .
C34 C 0.9024(2) 0.81492(19) 0.15890(16) 0.0316(6) Uani 1 1 d . . . . .
H34 H 0.8584 0.7602 0.1100 0.038 Uiso 1 1 calc R U . . .
C35 C 1.0144(2) 0.88056(19) 0.16121(18) 0.0360(6) Uani 1 1 d . . . . .
H35 H 1.0441 0.8714 0.1137 0.043 Uiso 1 1 calc R U . . .
C36 C 1.0829(2) 0.9591(2) 0.23210(18) 0.0378(6) Uani 1 1 d . . . . .
H36 H 1.1594 1.0043 0.2337 0.045 Uiso 1 1 calc R U . . .
C37 C 1.0383(2) 0.97063(19) 0.30043(17) 0.0344(6) Uani 1 1 d . . . . .
H37 H 1.0854 1.0231 0.3501 0.041 Uiso 1 1 calc R U . . .
C38 C 0.9244(2) 0.90575(18) 0.29713(16) 0.0303(5) Uani 1 1 d . . . . .
H38 H 0.8952 0.9160 0.3448 0.036 Uiso 1 1 calc R U . . .
C39 C 0.7152(2) 0.62970(18) 0.17842(15) 0.0262(5) Uani 1 1 d . . . . .
C40 C 0.8008(2) 0.59379(19) 0.22060(15) 0.0284(5) Uani 1 1 d . . . . .
H40 H 0.8590 0.6398 0.2697 0.034 Uiso 1 1 calc R U . . .
C41 C 0.8043(2) 0.4952(2) 0.19417(16) 0.0319(6) Uani 1 1 d . . . . .
H41 H 0.8624 0.4744 0.2257 0.038 Uiso 1 1 calc R U . . .
C42 C 0.7229(2) 0.42648(19) 0.12156(16) 0.0319(6) Uani 1 1 d . . . . .
H42 H 0.7238 0.3582 0.1034 0.038 Uiso 1 1 calc R U . . .
C43 C 0.6406(2) 0.45952(19) 0.07627(15) 0.0300(5) Uani 1 1 d . . . . .
H43 H 0.5860 0.4142 0.0255 0.036 Uiso 1 1 calc R U . . .
C44 C 0.6369(2) 0.55872(18) 0.10436(15) 0.0270(5) Uani 1 1 d . . . . .
H44 H 0.5791 0.5791 0.0721 0.032 Uiso 1 1 calc R U . . .
C45 C 0.6112(2) 0.77399(18) 0.15540(16) 0.0288(5) Uani 1 1 d . . . . .
C46 C 0.6259(2) 0.79881(19) 0.08264(16) 0.0335(6) Uani 1 1 d . . . . .
H46 H 0.6994 0.8016 0.0685 0.040 Uiso 1 1 calc R U . . .
C47 C 0.5379(3) 0.8196(2) 0.03002(18) 0.0400(7) Uani 1 1 d . . . . .
H47 H 0.5527 0.8364 -0.0185 0.048 Uiso 1 1 calc R U . . .
C48 C 0.4292(3) 0.8161(2) 0.04756(19) 0.0414(7) Uani 1 1 d . . . . .
H48 H 0.3692 0.8307 0.0119 0.050 Uiso 1 1 calc R U . . .
C49 C 0.4102(3) 0.7908(2) 0.1183(2) 0.0421(7) Uani 1 1 d . . . . .
H49 H 0.3358 0.7872 0.1314 0.051 Uiso 1 1 calc R U . . .
C50 C 0.4993(2) 0.77042(19) 0.17052(18) 0.0348(6) Uani 1 1 d . . . . .
H50 H 0.4835 0.7533 0.2187 0.042 Uiso 1 1 calc R U . . .
C51 C 0.6887(2) 0.7589(2) 0.30920(16) 0.0310(5) Uani 1 1 d . . . . .
C52 C 0.6828(3) 0.8529(2) 0.35400(18) 0.0410(7) Uani 1 1 d . . . . .
H52 H 0.6898 0.9073 0.3290 0.049 Uiso 1 1 calc R U . . .
C53 C 0.6672(3) 0.8693(3) 0.43349(19) 0.0490(8) Uani 1 1 d . . . . .
H53 H 0.6660 0.9346 0.4621 0.059 Uiso 1 1 calc R U . . .
C54 C 0.6532(3) 0.7899(3) 0.47098(18) 0.0493(8) Uani 1 1 d . . . . .
H54 H 0.6423 0.8003 0.5251 0.059 Uiso 1 1 calc R U . . .
C55 C 0.6555(2) 0.6966(3) 0.42820(17) 0.0418(7) Uani 1 1 d . . . . .
H55 H 0.6449 0.6415 0.4526 0.050 Uiso 1 1 calc R U . . .
C56 C 0.6733(2) 0.6817(2) 0.34940(16) 0.0331(6) Uani 1 1 d . . . . .
H56 H 0.6751 0.6163 0.3217 0.040 Uiso 1 1 calc R U . . .
C61 C 0.5302(13) 0.0187(12) 0.3482(10) 0.068(4) Uani 0.25 1 d . . P . .
H61A H 0.5176 0.0031 0.2876 0.081 Uiso 0.25 1 calc R U P . .
H61B H 0.5250 -0.0460 0.3632 0.081 Uiso 0.25 1 calc R U P . .
Cl1 Cl 0.4181(4) 0.0611(3) 0.3742(3) 0.0747(11) Uani 0.25 1 d . . P . .
Cl2 Cl 0.6766(4) 0.1102(3) 0.3984(3) 0.0767(11) Uani 0.25 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni P1 2.1550(7) . ?
Ni P2 2.1650(7) . ?
Ni S2 2.2380(7) . ?
Ni S1 2.2449(6) . ?
Ni P3 2.7665(7) . ?
S1 P3 2.0012(8) . ?
S2 P3 2.0026(8) . ?
P1 C9 1.806(2) . ?
P1 C3 1.823(2) . ?
P1 C1 1.827(2) . ?
P2 C21 1.806(2) . ?
P2 C15 1.812(2) . ?
P2 C2 1.836(3) . ?
P3 O2 1.5671(18) . ?
P3 O1 1.5716(16) . ?
O1 C27 1.481(3) . ?
O2 C30 1.487(3) . ?
C1 C2 1.530(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.393(3) . ?
C3 C8 1.395(3) . ?
C4 C5 1.393(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.378(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.381(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.392(3) . ?
C9 C14 1.395(3) . ?
C10 C11 1.389(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.390(4) . ?
C15 C16 1.399(3) . ?
C16 C17 1.384(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.378(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.394(3) . ?
C21 C26 1.397(3) . ?
C22 C23 1.391(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.370(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.487(4) . ?
C27 C29 1.494(5) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.496(4) . ?
C30 C32 1.507(4) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
B C39 1.649(4) . ?
B C51 1.652(4) . ?
B C33 1.658(4) . ?
B C45 1.658(4) . ?
C33 C38 1.403(3) . ?
C33 C34 1.404(4) . ?
C34 C35 1.388(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.378(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.398(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.403(3) . ?
C39 C40 1.412(3) . ?
C40 C41 1.381(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.389(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.384(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.394(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.400(4) . ?
C45 C50 1.403(4) . ?
C46 C47 1.391(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.382(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.382(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.394(4) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C56 1.400(4) . ?
C51 C52 1.409(4) . ?
C52 C53 1.394(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.395(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.372(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.393(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 Cl1 1.709(15) . ?
C61 Cl2 1.777(15) . ?
C61 H61A 0.9900 . ?
C61 H61B 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
P1 Ni P2 86.59(3) . . ?
P1 Ni S2 167.72(3) . . ?
P2 Ni S2 93.29(2) . . ?
P1 Ni S1 92.03(2) . . ?
P2 Ni S1 175.01(3) . . ?
S2 Ni S1 89.08(2) . . ?
P1 Ni P3 130.92(2) . . ?
P2 Ni P3 137.75(2) . . ?
S2 Ni P3 45.68(2) . . ?
S1 Ni P3 45.61(2) . . ?
P3 S1 Ni 81.10(3) . . ?
P3 S2 Ni 81.24(3) . . ?
C9 P1 C3 109.53(10) . . ?
C9 P1 C1 107.68(11) . . ?
C3 P1 C1 105.12(11) . . ?
C9 P1 Ni 119.30(8) . . ?
C3 P1 Ni 104.97(8) . . ?
C1 P1 Ni 109.38(8) . . ?
C21 P2 C15 107.19(11) . . ?
C21 P2 C2 103.96(11) . . ?
C15 P2 C2 105.99(11) . . ?
C21 P2 Ni 116.94(8) . . ?
C15 P2 Ni 112.49(8) . . ?
C2 P2 Ni 109.41(8) . . ?
O2 P3 O1 101.56(9) . . ?
O2 P3 S1 116.46(7) . . ?
O1 P3 S1 107.00(7) . . ?
O2 P3 S2 113.94(7) . . ?
O1 P3 S2 114.61(7) . . ?
S1 P3 S2 103.51(4) . . ?
O2 P3 Ni 147.97(7) . . ?
O1 P3 Ni 110.45(7) . . ?
S1 P3 Ni 53.29(2) . . ?
S2 P3 Ni 53.08(2) . . ?
C27 O1 P3 120.78(15) . . ?
C30 O2 P3 122.11(15) . . ?
C2 C1 P1 106.26(16) . . ?
C2 C1 H1A 110.5 . . ?
P1 C1 H1A 110.5 . . ?
C2 C1 H1B 110.5 . . ?
P1 C1 H1B 110.5 . . ?
H1A C1 H1B 108.7 . . ?
C1 C2 P2 107.95(17) . . ?
C1 C2 H2A 110.1 . . ?
P2 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
P2 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
C4 C3 C8 119.3(2) . . ?
C4 C3 P1 119.77(19) . . ?
C8 C3 P1 120.75(18) . . ?
C3 C4 C5 119.8(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 120.4(2) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 120.0(2) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C8 120.2(2) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C3 120.3(2) . . ?
C7 C8 H8 119.9 . . ?
C3 C8 H8 119.9 . . ?
C10 C9 C14 119.4(2) . . ?
C10 C9 P1 121.23(17) . . ?
C14 C9 P1 119.31(18) . . ?
C11 C10 C9 120.4(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 119.9(2) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 119.9(2) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 120.7(2) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C9 119.6(2) . . ?
C13 C14 H14 120.2 . . ?
C9 C14 H14 120.2 . . ?
C20 C15 C16 119.1(2) . . ?
C20 C15 P2 120.18(19) . . ?
C16 C15 P2 120.68(19) . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 119.7(3) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 120.6(3) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C15 120.1(3) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
C22 C21 C26 119.1(2) . . ?
C22 C21 P2 123.03(19) . . ?
C26 C21 P2 117.88(19) . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.4(2) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C21 120.2(3) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
O1 C27 C28 107.3(2) . . ?
O1 C27 C29 107.0(3) . . ?
C28 C27 C29 115.2(3) . . ?
O1 C27 H27 109.1 . . ?
C28 C27 H27 109.1 . . ?
C29 C27 H27 109.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O2 C30 C31 107.2(2) . . ?
O2 C30 C32 106.6(2) . . ?
C31 C30 C32 114.0(2) . . ?
O2 C30 H30 109.6 . . ?
C31 C30 H30 109.6 . . ?
C32 C30 H30 109.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C39 B C51 109.9(2) . . ?
C39 B C33 106.1(2) . . ?
C51 B C33 110.4(2) . . ?
C39 B C45 110.93(19) . . ?
C51 B C45 109.5(2) . . ?
C33 B C45 109.9(2) . . ?
C38 C33 C34 115.2(2) . . ?
C38 C33 B 124.9(2) . . ?
C34 C33 B 120.0(2) . . ?
C35 C34 C33 122.7(2) . . ?
C35 C34 H34 118.6 . . ?
C33 C34 H34 118.6 . . ?
C36 C35 C34 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C37 C36 C35 118.8(3) . . ?
C37 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
C36 C37 C38 120.4(2) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C37 C38 C33 122.3(2) . . ?
C37 C38 H38 118.8 . . ?
C33 C38 H38 118.8 . . ?
C44 C39 C40 114.6(2) . . ?
C44 C39 B 125.9(2) . . ?
C40 C39 B 119.5(2) . . ?
C41 C40 C39 123.4(2) . . ?
C41 C40 H40 118.3 . . ?
C39 C40 H40 118.3 . . ?
C40 C41 C42 120.1(2) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C43 C42 C41 118.6(2) . . ?
C43 C42 H42 120.7 . . ?
C41 C42 H42 120.7 . . ?
C42 C43 C44 120.6(2) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C43 C44 C39 122.6(2) . . ?
C43 C44 H44 118.7 . . ?
C39 C44 H44 118.7 . . ?
C46 C45 C50 114.4(2) . . ?
C46 C45 B 123.2(2) . . ?
C50 C45 B 122.4(2) . . ?
C47 C46 C45 123.1(3) . . ?
C47 C46 H46 118.4 . . ?
C45 C46 H46 118.4 . . ?
C48 C47 C46 120.7(3) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C49 C48 C47 118.2(3) . . ?
C49 C48 H48 120.9 . . ?
C47 C48 H48 120.9 . . ?
C48 C49 C50 120.4(3) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C49 C50 C45 123.2(3) . . ?
C49 C50 H50 118.4 . . ?
C45 C50 H50 118.4 . . ?
C56 C51 C52 114.9(2) . . ?
C56 C51 B 125.1(2) . . ?
C52 C51 B 120.0(2) . . ?
C53 C52 C51 122.8(3) . . ?
C53 C52 H52 118.6 . . ?
C51 C52 H52 118.6 . . ?
C52 C53 C54 120.0(3) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C55 C54 C53 118.7(3) . . ?
C55 C54 H54 120.6 . . ?
C53 C54 H54 120.6 . . ?
C54 C55 C56 120.8(3) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C55 C56 C51 122.9(3) . . ?
C55 C56 H56 118.6 . . ?
C51 C56 H56 118.6 . . ?
Cl1 C61 Cl2 112.7(8) . . ?
Cl1 C61 H61A 109.1 . . ?
Cl2 C61 H61A 109.1 . . ?
Cl1 C61 H61B 109.1 . . ?
Cl2 C61 H61B 109.1 . . ?
H61A C61 H61B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 P3 O1 C27 -62.9(2) . . . . ?
S1 P3 O1 C27 174.59(17) . . . . ?
S2 P3 O1 C27 60.5(2) . . . . ?
Ni P3 O1 C27 118.17(17) . . . . ?
O1 P3 O2 C30 171.99(17) . . . . ?
S1 P3 O2 C30 -72.22(18) . . . . ?
S2 P3 O2 C30 48.21(19) . . . . ?
Ni P3 O2 C30 -9.8(3) . . . . ?
C9 P1 C1 C2 173.41(16) . . . . ?
C3 P1 C1 C2 -69.88(18) . . . . ?
Ni P1 C1 C2 42.37(17) . . . . ?
P1 C1 C2 P2 -47.36(19) . . . . ?
C21 P2 C2 C1 160.83(16) . . . . ?
C15 P2 C2 C1 -86.33(17) . . . . ?
Ni P2 C2 C1 35.19(18) . . . . ?
C9 P1 C3 C4 -99.2(2) . . . . ?
C1 P1 C3 C4 145.37(19) . . . . ?
Ni P1 C3 C4 30.0(2) . . . . ?
C9 P1 C3 C8 86.2(2) . . . . ?
C1 P1 C3 C8 -29.2(2) . . . . ?
Ni P1 C3 C8 -144.56(18) . . . . ?
C8 C3 C4 C5 -0.1(4) . . . . ?
P1 C3 C4 C5 -174.73(19) . . . . ?
C3 C4 C5 C6 1.3(4) . . . . ?
C4 C5 C6 C7 -1.1(4) . . . . ?
C5 C6 C7 C8 -0.4(4) . . . . ?
C6 C7 C8 C3 1.6(4) . . . . ?
C4 C3 C8 C7 -1.4(4) . . . . ?
P1 C3 C8 C7 173.23(19) . . . . ?
C3 P1 C9 C10 24.1(2) . . . . ?
C1 P1 C9 C10 137.9(2) . . . . ?
Ni P1 C9 C10 -96.8(2) . . . . ?
C3 P1 C9 C14 -159.1(2) . . . . ?
C1 P1 C9 C14 -45.3(2) . . . . ?
Ni P1 C9 C14 80.0(2) . . . . ?
C14 C9 C10 C11 0.9(4) . . . . ?
P1 C9 C10 C11 177.7(2) . . . . ?
C9 C10 C11 C12 -0.8(4) . . . . ?
C10 C11 C12 C13 -0.1(5) . . . . ?
C11 C12 C13 C14 0.9(5) . . . . ?
C12 C13 C14 C9 -0.8(5) . . . . ?
C10 C9 C14 C13 -0.1(4) . . . . ?
P1 C9 C14 C13 -177.0(2) . . . . ?
C21 P2 C15 C20 -110.0(2) . . . . ?
C2 P2 C15 C20 139.5(2) . . . . ?
Ni P2 C15 C20 19.9(2) . . . . ?
C21 P2 C15 C16 68.8(2) . . . . ?
C2 P2 C15 C16 -41.8(2) . . . . ?
Ni P2 C15 C16 -161.31(18) . . . . ?
C20 C15 C16 C17 0.6(4) . . . . ?
P2 C15 C16 C17 -178.1(2) . . . . ?
C15 C16 C17 C18 -0.8(4) . . . . ?
C16 C17 C18 C19 0.8(5) . . . . ?
C17 C18 C19 C20 -0.6(5) . . . . ?
C18 C19 C20 C15 0.4(5) . . . . ?
C16 C15 C20 C19 -0.4(4) . . . . ?
P2 C15 C20 C19 178.4(2) . . . . ?
C15 P2 C21 C22 1.8(3) . . . . ?
C2 P2 C21 C22 113.7(2) . . . . ?
Ni P2 C21 C22 -125.6(2) . . . . ?
C15 P2 C21 C26 -177.8(2) . . . . ?
C2 P2 C21 C26 -65.9(2) . . . . ?
Ni P2 C21 C26 54.8(2) . . . . ?
C26 C21 C22 C23 1.4(4) . . . . ?
P2 C21 C22 C23 -178.1(2) . . . . ?
C21 C22 C23 C24 0.0(5) . . . . ?
C22 C23 C24 C25 -0.8(5) . . . . ?
C23 C24 C25 C26 0.1(5) . . . . ?
C24 C25 C26 C21 1.4(5) . . . . ?
C22 C21 C26 C25 -2.1(4) . . . . ?
P2 C21 C26 C25 177.5(2) . . . . ?
P3 O1 C27 C28 -111.7(3) . . . . ?
P3 O1 C27 C29 124.2(3) . . . . ?
P3 O2 C30 C31 -121.6(2) . . . . ?
P3 O2 C30 C32 115.9(2) . . . . ?
C39 B C33 C38 -131.0(2) . . . . ?
C51 B C33 C38 -12.0(3) . . . . ?
C45 B C33 C38 109.0(3) . . . . ?
C39 B C33 C34 48.3(3) . . . . ?
C51 B C33 C34 167.4(2) . . . . ?
C45 B C33 C34 -71.7(3) . . . . ?
C38 C33 C34 C35 -2.8(4) . . . . ?
B C33 C34 C35 177.8(2) . . . . ?
C33 C34 C35 C36 2.1(4) . . . . ?
C34 C35 C36 C37 0.3(4) . . . . ?
C35 C36 C37 C38 -1.7(4) . . . . ?
C36 C37 C38 C33 0.9(4) . . . . ?
C34 C33 C38 C37 1.3(4) . . . . ?
B C33 C38 C37 -179.3(2) . . . . ?
C51 B C39 C44 119.4(3) . . . . ?
C33 B C39 C44 -121.3(3) . . . . ?
C45 B C39 C44 -1.9(3) . . . . ?
C51 B C39 C40 -61.2(3) . . . . ?
C33 B C39 C40 58.1(3) . . . . ?
C45 B C39 C40 177.5(2) . . . . ?
C44 C39 C40 C41 -3.2(4) . . . . ?
B C39 C40 C41 177.3(2) . . . . ?
C39 C40 C41 C42 1.7(4) . . . . ?
C40 C41 C42 C43 1.0(4) . . . . ?
C41 C42 C43 C44 -2.0(4) . . . . ?
C42 C43 C44 C39 0.3(4) . . . . ?
C40 C39 C44 C43 2.2(4) . . . . ?
B C39 C44 C43 -178.4(2) . . . . ?
C39 B C45 C46 -76.6(3) . . . . ?
C51 B C45 C46 161.8(2) . . . . ?
C33 B C45 C46 40.4(3) . . . . ?
C39 B C45 C50 101.3(3) . . . . ?
C51 B C45 C50 -20.2(3) . . . . ?
C33 B C45 C50 -141.7(2) . . . . ?
C50 C45 C46 C47 0.8(4) . . . . ?
B C45 C46 C47 178.9(2) . . . . ?
C45 C46 C47 C48 -0.3(4) . . . . ?
C46 C47 C48 C49 -0.4(4) . . . . ?
C47 C48 C49 C50 0.6(4) . . . . ?
C48 C49 C50 C45 -0.1(4) . . . . ?
C46 C45 C50 C49 -0.6(4) . . . . ?
B C45 C50 C49 -178.7(2) . . . . ?
C39 B C51 C56 2.2(3) . . . . ?
C33 B C51 C56 -114.4(3) . . . . ?
C45 B C51 C56 124.4(2) . . . . ?
C39 B C51 C52 -179.2(2) . . . . ?
C33 B C51 C52 64.1(3) . . . . ?
C45 B C51 C52 -57.0(3) . . . . ?
C56 C51 C52 C53 2.2(4) . . . . ?
B C51 C52 C53 -176.5(3) . . . . ?
C51 C52 C53 C54 -1.8(5) . . . . ?
C52 C53 C54 C55 0.1(4) . . . . ?
C53 C54 C55 C56 1.0(4) . . . . ?
C54 C55 C56 C51 -0.5(4) . . . . ?
C52 C51 C56 C55 -1.0(4) . . . . ?
B C51 C56 C55 177.6(2) . . . . ?

_refine_diff_density_max         0.359
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_k14gkk7
_database_code_depnum_ccdc_archive 'CCDC 1508396'
_audit_update_record             
;
2016-10-05 deposited with the CCDC.
2016-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H38 Ni O2 P3 S2, F6 P'
_chemical_formula_sum            'C32 H38 F6 Ni O2 P4 S2'
_chemical_formula_weight         815.33

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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.51170(10)
_cell_length_b                   17.2102(2)
_cell_length_c                   22.5279(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.9207(7)
_cell_angle_gamma                90
_cell_volume                     3620.99(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    48470
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      27.485

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.888
_shelx_estimated_absorpt_T_min   0.665
_shelx_estimated_absorpt_T_max   0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '408 1.5 degree images with φ and ω scans'
_diffrn_reflns_number            48394
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.639
_diffrn_reflns_theta_max         27.392
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             8135
_reflns_number_gt                6348
_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       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
;
 DENZO-SCALEPACK Z. Otwinowski and W. Minor, " 
 Processing of X-ray Diffraction Data Collected in Oscillation Mode ", 
 Methods in Enzymology, Volume 276: Macromolecular Crystallography, 
 part A, p.307-326, 1997,C.W. Carter, Jr. & R. M. Sweet, Eds., Academic Press.
;
_computing_structure_solution    
; 
 SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , 
 Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. 
 (1999) J. Appl. Cryst. 32, 115-119
;
_computing_structure_refinement  
;
 SHELXL-2014/7 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_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)+(0.0273P)²+14.7022P] 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         8135
_refine_ls_number_parameters     428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1370
_refine_ls_wR_factor_gt          0.1291
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni 0.86251(5) 0.23575(3) 0.61566(2) 0.01858(12) Uani 1 1 d . . . . .
S1 S 0.92872(11) 0.11121(6) 0.62717(5) 0.0253(2) Uani 1 1 d . . . . .
S2 S 0.63518(10) 0.19900(6) 0.60913(5) 0.0246(2) Uani 1 1 d . . . . .
P1 P 1.08010(10) 0.27209(6) 0.61660(5) 0.0204(2) Uani 1 1 d . . . . .
P2 P 0.80472(11) 0.35677(6) 0.60780(5) 0.0204(2) Uani 1 1 d . . . . .
P3 P 0.71925(11) 0.09524(6) 0.59632(5) 0.0213(2) Uani 1 1 d . . . . .
O1 O 0.6851(3) 0.06952(16) 0.52829(12) 0.0254(6) Uani 1 1 d . . . . .
O2 O 0.6515(3) 0.02438(15) 0.62450(12) 0.0257(6) Uani 1 1 d . . . . .
C1 C 1.0848(4) 0.3778(2) 0.60325(19) 0.0259(9) Uani 1 1 d . . . . .
H1A H 1.1156 0.4051 0.6422 0.031 Uiso 1 1 calc R U . . .
H1B H 1.1552 0.3894 0.5772 0.031 Uiso 1 1 calc R U . . .
C2 C 0.9373(4) 0.4070(2) 0.57278(19) 0.0250(8) Uani 1 1 d . . . . .
H2A H 0.9205 0.3959 0.5289 0.030 Uiso 1 1 calc R U . . .
H2B H 0.9304 0.4639 0.5784 0.030 Uiso 1 1 calc R U . . .
C3 C 1.2079(4) 0.2549(2) 0.68630(18) 0.0246(8) Uani 1 1 d . . . . .
C4 C 1.1630(5) 0.2276(2) 0.73741(19) 0.0281(9) Uani 1 1 d . . . . .
H4 H 1.0642 0.2179 0.7362 0.034 Uiso 1 1 calc R U . . .
C5 C 1.2610(5) 0.2143(3) 0.7904(2) 0.0330(10) Uani 1 1 d . . . . .
H5 H 1.2295 0.1960 0.8254 0.040 Uiso 1 1 calc R U . . .
C6 C 1.4043(5) 0.2279(3) 0.7918(2) 0.0367(11) Uani 1 1 d . . . . .
H6 H 1.4721 0.2172 0.8276 0.044 Uiso 1 1 calc R U . . .
C7 C 1.4503(5) 0.2570(3) 0.7414(2) 0.0368(11) Uani 1 1 d . . . . .
H7 H 1.5488 0.2681 0.7431 0.044 Uiso 1 1 calc R U . . .
C8 C 1.3525(4) 0.2700(3) 0.6884(2) 0.0320(10) Uani 1 1 d . . . . .
H8 H 1.3841 0.2891 0.6536 0.038 Uiso 1 1 calc R U . . .
C9 C 1.1526(4) 0.2250(2) 0.55716(19) 0.0250(8) Uani 1 1 d . . . . .
C10 C 1.2412(5) 0.1600(3) 0.5684(2) 0.0318(10) Uani 1 1 d . . . . .
H10 H 1.2713 0.1422 0.6087 0.038 Uiso 1 1 calc R U . . .
C11 C 1.2856(5) 0.1212(3) 0.5214(2) 0.0379(11) Uani 1 1 d . . . . .
H11 H 1.3473 0.0775 0.5295 0.045 Uiso 1 1 calc R U . . .
C12 C 1.2395(5) 0.1465(3) 0.4620(2) 0.0388(11) Uani 1 1 d . . . . .
H12 H 1.2689 0.1196 0.4296 0.047 Uiso 1 1 calc R U . . .
C13 C 1.1517(5) 0.2101(3) 0.4503(2) 0.0406(12) Uani 1 1 d . . . . .
H13 H 1.1207 0.2270 0.4097 0.049 Uiso 1 1 calc R U . . .
C14 C 1.1076(5) 0.2503(3) 0.4972(2) 0.0322(10) Uani 1 1 d . . . . .
H14 H 1.0475 0.2945 0.4887 0.039 Uiso 1 1 calc R U . . .
C15 C 0.6304(4) 0.3828(2) 0.56482(19) 0.0248(8) Uani 1 1 d . . . . .
C16 C 0.5913(5) 0.3533(3) 0.5062(2) 0.0316(10) Uani 1 1 d . . . . .
H16 H 0.6562 0.3215 0.4899 0.038 Uiso 1 1 calc R U . . .
C17 C 0.4581(5) 0.3704(3) 0.4719(2) 0.0399(11) Uani 1 1 d . . . . .
H17 H 0.4318 0.3500 0.4321 0.048 Uiso 1 1 calc R U . . .
C18 C 0.3633(5) 0.4170(3) 0.4952(2) 0.0409(12) Uani 1 1 d . . . . .
H18 H 0.2720 0.4287 0.4716 0.049 Uiso 1 1 calc R U . . .
C19 C 0.4025(5) 0.4467(3) 0.5531(2) 0.0367(11) Uani 1 1 d . . . . .
H19 H 0.3379 0.4793 0.5689 0.044 Uiso 1 1 calc R U . . .
C20 C 0.5349(5) 0.4293(2) 0.5884(2) 0.0303(9) Uani 1 1 d . . . . .
H20 H 0.5600 0.4491 0.6284 0.036 Uiso 1 1 calc R U . . .
C21 C 0.8208(4) 0.3977(2) 0.68245(18) 0.0234(8) Uani 1 1 d . . . . .
C22 C 0.8383(5) 0.4772(2) 0.6929(2) 0.0323(10) Uani 1 1 d . . . . .
H22 H 0.8402 0.5116 0.6601 0.039 Uiso 1 1 calc R U . . .
C23 C 0.8531(6) 0.5060(3) 0.7511(2) 0.0380(11) Uani 1 1 d . . . . .
H23 H 0.8643 0.5603 0.7581 0.046 Uiso 1 1 calc R U . . .
C24 C 0.8514(6) 0.4559(3) 0.7990(2) 0.0387(11) Uani 1 1 d . . . . .
H24 H 0.8623 0.4762 0.8388 0.046 Uiso 1 1 calc R U . . .
C25 C 0.8342(5) 0.3771(3) 0.7898(2) 0.0332(10) Uani 1 1 d . . . . .
H25 H 0.8329 0.3432 0.8230 0.040 Uiso 1 1 calc R U . . .
C26 C 0.8186(5) 0.3475(2) 0.73106(19) 0.0263(9) Uani 1 1 d . . . . .
H26 H 0.8065 0.2932 0.7242 0.032 Uiso 1 1 calc R U . . .
C27 C 0.7357(5) 0.1186(3) 0.48223(18) 0.0283(9) Uani 1 1 d . . . . .
H27 H 0.7715 0.1691 0.5011 0.034 Uiso 1 1 calc R U . . .
C28 C 0.8569(6) 0.0768(3) 0.4623(2) 0.0421(12) Uani 1 1 d . . . . .
H28A H 0.8905 0.1073 0.4309 0.063 Uiso 1 1 calc R U . . .
H28B H 0.8240 0.0258 0.4459 0.063 Uiso 1 1 calc R U . . .
H28C H 0.9356 0.0700 0.4969 0.063 Uiso 1 1 calc R U . . .
C29 C 0.6066(6) 0.1337(3) 0.4330(2) 0.0459(13) Uani 1 1 d . . . . .
H29A H 0.6356 0.1644 0.4007 0.069 Uiso 1 1 calc R U . . .
H29B H 0.5344 0.1624 0.4499 0.069 Uiso 1 1 calc R U . . .
H29C H 0.5662 0.0841 0.4165 0.069 Uiso 1 1 calc R U . . .
C30 C 0.6681(5) 0.0184(3) 0.69145(19) 0.0334(10) Uani 1 1 d . . . . .
H30 H 0.7351 0.0596 0.7113 0.040 Uiso 1 1 calc R U . . .
C31 C 0.7320(7) -0.0607(3) 0.7074(2) 0.0499(14) Uani 1 1 d . . . . .
H31A H 0.7442 -0.0687 0.7511 0.075 Uiso 1 1 calc R U . . .
H31B H 0.8254 -0.0640 0.6952 0.075 Uiso 1 1 calc R U . . .
H31C H 0.6681 -0.1006 0.6863 0.075 Uiso 1 1 calc R U . . .
C32 C 0.5228(6) 0.0299(4) 0.7070(2) 0.0507(14) Uani 1 1 d . . . . .
H32A H 0.5305 0.0272 0.7510 0.076 Uiso 1 1 calc R U . . .
H32B H 0.4578 -0.0108 0.6877 0.076 Uiso 1 1 calc R U . . .
H32C H 0.4852 0.0809 0.6925 0.076 Uiso 1 1 calc R U . . .
P4 P 0.83814(14) 0.37101(7) 0.35952(5) 0.0321(3) Uani 1 1 d . . . . .
F1 F 0.9998(4) 0.3545(3) 0.3606(2) 0.0927(15) Uani 1 1 d . . . . .
F2 F 0.7901(6) 0.3294(2) 0.29635(16) 0.0880(14) Uani 1 1 d . . . . .
F3 F 0.8504(4) 0.45164(18) 0.32614(14) 0.0560(9) Uani 1 1 d . . . . .
F4 F 0.8791(4) 0.4145(2) 0.42298(14) 0.0690(11) Uani 1 1 d . . . . .
F5 F 0.8241(4) 0.29141(19) 0.39389(17) 0.0649(10) Uani 1 1 d . . . . .
F6 F 0.6742(4) 0.3888(2) 0.3597(2) 0.0745(11) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni P2 2.1529(11) . ?
Ni P1 2.1584(11) . ?
Ni S2 2.2308(11) . ?
Ni S1 2.2350(11) . ?
Ni P3 2.7694(11) . ?
S1 P3 2.0010(15) . ?
S2 P3 1.9998(14) . ?
P1 C9 1.810(4) . ?
P1 C3 1.818(4) . ?
P1 C1 1.846(4) . ?
P2 C21 1.803(4) . ?
P2 C15 1.811(4) . ?
P2 C2 1.827(4) . ?
P3 O2 1.569(3) . ?
P3 O1 1.569(3) . ?
O1 C27 1.487(5) . ?
O2 C30 1.490(5) . ?
C1 C2 1.526(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.384(6) . ?
C3 C8 1.392(6) . ?
C4 C5 1.387(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.377(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.384(6) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.394(6) . ?
C9 C14 1.407(6) . ?
C10 C11 1.384(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.372(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.390(6) . ?
C15 C16 1.398(6) . ?
C16 C17 1.385(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(6) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.393(6) . ?
C21 C26 1.398(6) . ?
C22 C23 1.382(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.399(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.498(6) . ?
C27 C29 1.513(6) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C32 1.502(7) . ?
C30 C31 1.506(7) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
P4 F1 1.559(4) . ?
P4 F2 1.581(3) . ?
P4 F6 1.590(4) . ?
P4 F5 1.592(3) . ?
P4 F3 1.593(3) . ?
P4 F4 1.595(3) . ?

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
P2 Ni P1 87.12(4) . . ?
P2 Ni S2 92.27(4) . . ?
P1 Ni S2 176.82(5) . . ?
P2 Ni S1 177.73(5) . . ?
P1 Ni S1 91.61(4) . . ?
S2 Ni S1 89.09(4) . . ?
P2 Ni P3 136.18(4) . . ?
P1 Ni P3 134.18(4) . . ?
S2 Ni P3 45.59(3) . . ?
S1 Ni P3 45.60(4) . . ?
P3 S1 Ni 81.45(5) . . ?
P3 S2 Ni 81.58(5) . . ?
C9 P1 C3 106.26(19) . . ?
C9 P1 C1 107.24(19) . . ?
C3 P1 C1 105.55(19) . . ?
C9 P1 Ni 111.22(14) . . ?
C3 P1 Ni 116.37(14) . . ?
C1 P1 Ni 109.69(14) . . ?
C21 P2 C15 108.03(19) . . ?
C21 P2 C2 105.91(19) . . ?
C15 P2 C2 106.78(19) . . ?
C21 P2 Ni 109.04(14) . . ?
C15 P2 Ni 118.49(14) . . ?
C2 P2 Ni 107.90(14) . . ?
O2 P3 O1 98.70(15) . . ?
O2 P3 S2 115.45(12) . . ?
O1 P3 S2 112.24(12) . . ?
O2 P3 S1 115.12(13) . . ?
O1 P3 S1 112.71(12) . . ?
S2 P3 S1 103.07(6) . . ?
O2 P3 Ni 147.43(11) . . ?
O1 P3 Ni 113.87(11) . . ?
S2 P3 Ni 52.83(4) . . ?
S1 P3 Ni 52.95(4) . . ?
C27 O1 P3 119.2(2) . . ?
C30 O2 P3 119.4(2) . . ?
C2 C1 P1 110.4(3) . . ?
C2 C1 H1A 109.6 . . ?
P1 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
P1 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
C1 C2 P2 107.5(3) . . ?
C1 C2 H2A 110.2 . . ?
P2 C2 H2A 110.2 . . ?
C1 C2 H2B 110.2 . . ?
P2 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
C4 C3 C8 119.5(4) . . ?
C4 C3 P1 120.8(3) . . ?
C8 C3 P1 119.6(3) . . ?
C3 C4 C5 120.6(4) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 119.5(4) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 120.4(4) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C8 C7 C6 119.9(4) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C3 119.9(4) . . ?
C7 C8 H8 120.0 . . ?
C3 C8 H8 120.0 . . ?
C10 C9 C14 119.0(4) . . ?
C10 C9 P1 121.8(3) . . ?
C14 C9 P1 118.9(3) . . ?
C11 C10 C9 120.7(5) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 119.8(5) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 120.1(4) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 120.7(5) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C9 119.7(4) . . ?
C13 C14 H14 120.2 . . ?
C9 C14 H14 120.2 . . ?
C20 C15 C16 119.6(4) . . ?
C20 C15 P2 122.4(3) . . ?
C16 C15 P2 117.9(3) . . ?
C17 C16 C15 120.1(4) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 120.3(5) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 119.6(5) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 120.9(4) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C15 119.5(4) . . ?
C19 C20 H20 120.3 . . ?
C15 C20 H20 120.3 . . ?
C22 C21 C26 119.6(4) . . ?
C22 C21 P2 121.9(3) . . ?
C26 C21 P2 118.5(3) . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.1(4) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 121.0(4) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 119.3(4) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C21 C26 C25 120.1(4) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
O1 C27 C28 107.8(4) . . ?
O1 C27 C29 106.5(3) . . ?
C28 C27 C29 115.2(4) . . ?
O1 C27 H27 109.0 . . ?
C28 C27 H27 109.0 . . ?
C29 C27 H27 109.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O2 C30 C32 107.6(4) . . ?
O2 C30 C31 105.3(4) . . ?
C32 C30 C31 114.3(4) . . ?
O2 C30 H30 109.8 . . ?
C32 C30 H30 109.8 . . ?
C31 C30 H30 109.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
F1 P4 F2 92.7(3) . . ?
F1 P4 F6 178.8(3) . . ?
F2 P4 F6 88.5(3) . . ?
F1 P4 F5 90.5(2) . . ?
F2 P4 F5 90.7(2) . . ?
F6 P4 F5 89.5(2) . . ?
F1 P4 F3 90.4(2) . . ?
F2 P4 F3 90.22(19) . . ?
F6 P4 F3 89.6(2) . . ?
F5 P4 F3 178.7(2) . . ?
F1 P4 F4 90.0(3) . . ?
F2 P4 F4 177.3(3) . . ?
F6 P4 F4 88.8(2) . . ?
F5 P4 F4 89.8(2) . . ?
F3 P4 F4 89.28(18) . . ?

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
O2 P3 O1 C27 -177.5(3) . . . . ?
S2 P3 O1 C27 60.4(3) . . . . ?
S1 P3 O1 C27 -55.5(3) . . . . ?
Ni P3 O1 C27 2.6(3) . . . . ?
O1 P3 O2 C30 174.8(3) . . . . ?
S2 P3 O2 C30 -65.4(3) . . . . ?
S1 P3 O2 C30 54.5(3) . . . . ?
Ni P3 O2 C30 -5.3(4) . . . . ?
C9 P1 C1 C2 100.2(3) . . . . ?
C3 P1 C1 C2 -146.8(3) . . . . ?
Ni P1 C1 C2 -20.7(3) . . . . ?
P1 C1 C2 P2 40.2(3) . . . . ?
C21 P2 C2 C1 72.1(3) . . . . ?
C15 P2 C2 C1 -172.9(3) . . . . ?
Ni P2 C2 C1 -44.5(3) . . . . ?
C9 P1 C3 C4 -131.0(3) . . . . ?
C1 P1 C3 C4 115.3(4) . . . . ?
Ni P1 C3 C4 -6.6(4) . . . . ?
C9 P1 C3 C8 49.5(4) . . . . ?
C1 P1 C3 C8 -64.2(4) . . . . ?
Ni P1 C3 C8 173.9(3) . . . . ?
C8 C3 C4 C5 -0.7(6) . . . . ?
P1 C3 C4 C5 179.7(3) . . . . ?
C3 C4 C5 C6 -0.5(7) . . . . ?
C4 C5 C6 C7 2.1(7) . . . . ?
C5 C6 C7 C8 -2.3(7) . . . . ?
C6 C7 C8 C3 1.1(7) . . . . ?
C4 C3 C8 C7 0.5(7) . . . . ?
P1 C3 C8 C7 180.0(4) . . . . ?
C3 P1 C9 C10 28.6(4) . . . . ?
C1 P1 C9 C10 141.1(3) . . . . ?
Ni P1 C9 C10 -99.0(3) . . . . ?
C3 P1 C9 C14 -157.4(3) . . . . ?
C1 P1 C9 C14 -44.9(4) . . . . ?
Ni P1 C9 C14 75.0(3) . . . . ?
C14 C9 C10 C11 0.6(6) . . . . ?
P1 C9 C10 C11 174.6(3) . . . . ?
C9 C10 C11 C12 -1.1(7) . . . . ?
C10 C11 C12 C13 0.8(7) . . . . ?
C11 C12 C13 C14 0.0(7) . . . . ?
C12 C13 C14 C9 -0.5(7) . . . . ?
C10 C9 C14 C13 0.2(6) . . . . ?
P1 C9 C14 C13 -174.0(4) . . . . ?
C21 P2 C15 C20 2.3(4) . . . . ?
C2 P2 C15 C20 -111.2(4) . . . . ?
Ni P2 C15 C20 126.9(3) . . . . ?
C21 P2 C15 C16 -176.5(3) . . . . ?
C2 P2 C15 C16 70.0(4) . . . . ?
Ni P2 C15 C16 -51.9(4) . . . . ?
C20 C15 C16 C17 0.0(6) . . . . ?
P2 C15 C16 C17 178.9(4) . . . . ?
C15 C16 C17 C18 0.3(7) . . . . ?
C16 C17 C18 C19 0.1(7) . . . . ?
C17 C18 C19 C20 -0.9(7) . . . . ?
C18 C19 C20 C15 1.3(7) . . . . ?
C16 C15 C20 C19 -0.8(6) . . . . ?
P2 C15 C20 C19 -179.6(3) . . . . ?
C15 P2 C21 C22 -72.1(4) . . . . ?
C2 P2 C21 C22 42.0(4) . . . . ?
Ni P2 C21 C22 157.9(3) . . . . ?
C15 P2 C21 C26 109.3(3) . . . . ?
C2 P2 C21 C26 -136.6(3) . . . . ?
Ni P2 C21 C26 -20.7(4) . . . . ?
C26 C21 C22 C23 -0.1(7) . . . . ?
P2 C21 C22 C23 -178.7(4) . . . . ?
C21 C22 C23 C24 0.4(8) . . . . ?
C22 C23 C24 C25 -0.5(8) . . . . ?
C23 C24 C25 C26 0.2(8) . . . . ?
C22 C21 C26 C25 -0.1(6) . . . . ?
P2 C21 C26 C25 178.5(3) . . . . ?
C24 C25 C26 C21 0.1(7) . . . . ?
P3 O1 C27 C28 107.6(4) . . . . ?
P3 O1 C27 C29 -128.2(4) . . . . ?
P3 O2 C30 C32 112.0(4) . . . . ?
P3 O2 C30 C31 -125.8(4) . . . . ?

_refine_diff_density_max         0.860
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.112

####################################################################### 
# 
# 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_k14gkk6
_database_code_depnum_ccdc_archive 'CCDC 1508397'
_audit_update_record             
;
2016-10-05 deposited with the CCDC.
2016-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H54 B Ni O2 P3 S2'
_chemical_formula_sum            'C54 H54 B Ni O2 P3 S2'
_chemical_formula_weight         961.52

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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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'
B B 0.0013 0.0007 '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                   14.2516(2)
_cell_length_b                   18.8126(2)
_cell_length_c                   18.1568(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.6942(6)
_cell_angle_gamma                90
_cell_volume                     4783.46(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    94487
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      27.485

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_F_000             2016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.635
_shelx_estimated_absorpt_T_min   0.832
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '347 1.5 degree images with ω scans'
_diffrn_reflns_number            93811
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_av_R_equivalents  0.1032
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.926
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10966
_reflns_number_gt                7633
_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       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
;
 DENZO-SCALEPACK Z. Otwinowski and W. Minor, " 
 Processing of X-ray Diffraction Data Collected in Oscillation Mode ", 
 Methods in Enzymology, Volume 276: Macromolecular Crystallography, 
 part A, p.307-326, 1997,C.W. Carter, Jr. & R. M. Sweet, Eds., Academic Press.
;
_computing_structure_solution    
; 
 SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , 
 Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. 
 (1999) J. Appl. Cryst. 32, 115-119
;
_computing_structure_refinement  
;
 SHELXL-2014/7 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_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)+(0.0267P)²+4.3981P] 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         10966
_refine_ls_number_parameters     570
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.0965
_refine_ls_wR_factor_gt          0.0849
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni 0.69784(2) 0.35957(2) 0.53006(2) 0.02401(8) Uani 1 1 d . . . . .
S1 S 0.81234(5) 0.42977(3) 0.59146(4) 0.03225(15) Uani 1 1 d . . . . .
S2 S 0.63198(5) 0.45521(3) 0.46719(4) 0.03238(15) Uani 1 1 d . . . . .
P1 P 0.76247(4) 0.26934(3) 0.59356(4) 0.02402(14) Uani 1 1 d . . . . .
P2 P 0.58416(4) 0.28868(3) 0.48052(4) 0.02583(14) Uani 1 1 d . . . . .
P3 P 0.73586(5) 0.50795(3) 0.53464(4) 0.02928(15) Uani 1 1 d . . . . .
O1 O 0.79537(13) 0.55887(9) 0.49322(10) 0.0359(4) Uani 1 1 d . . . . .
O2 O 0.69967(14) 0.56486(9) 0.58571(11) 0.0378(4) Uani 1 1 d . . . . .
C1 C 0.67915(18) 0.19368(13) 0.57915(14) 0.0289(6) Uani 1 1 d . . . . .
H1A H 0.7146 0.1483 0.5887 0.035 Uiso 1 1 calc R U . . .
H1B H 0.6332 0.1970 0.6138 0.035 Uiso 1 1 calc R U . . .
C2 C 0.62643(18) 0.19693(13) 0.49771(14) 0.0299(6) Uani 1 1 d . . . . .
H2A H 0.5718 0.1635 0.4897 0.036 Uiso 1 1 calc R U . . .
H2B H 0.6700 0.1840 0.4632 0.036 Uiso 1 1 calc R U . . .
C3 C 0.78977(17) 0.28821(12) 0.69272(13) 0.0250(5) Uani 1 1 d . . . . .
C4 C 0.71479(19) 0.30233(15) 0.73030(15) 0.0342(6) Uani 1 1 d . . . . .
H4 H 0.6506 0.2967 0.7049 0.041 Uiso 1 1 calc R U . . .
C5 C 0.7333(2) 0.32437(15) 0.80408(15) 0.0386(7) Uani 1 1 d . . . . .
H5 H 0.6820 0.3344 0.8292 0.046 Uiso 1 1 calc R U . . .
C6 C 0.8267(2) 0.33193(15) 0.84142(16) 0.0386(7) Uani 1 1 d . . . . .
H6 H 0.8395 0.3463 0.8925 0.046 Uiso 1 1 calc R U . . .
C7 C 0.9012(2) 0.31858(15) 0.80460(15) 0.0372(6) Uani 1 1 d . . . . .
H7 H 0.9652 0.3241 0.8303 0.045 Uiso 1 1 calc R U . . .
C8 C 0.88327(18) 0.29718(14) 0.73060(15) 0.0316(6) Uani 1 1 d . . . . .
H8 H 0.9349 0.2885 0.7054 0.038 Uiso 1 1 calc R U . . .
C9 C 0.87100(17) 0.23758(13) 0.56637(14) 0.0272(5) Uani 1 1 d . . . . .
C10 C 0.90904(18) 0.27182(14) 0.51057(15) 0.0322(6) Uani 1 1 d . . . . .
H10 H 0.8788 0.3130 0.4869 0.039 Uiso 1 1 calc R U . . .
C11 C 0.9917(2) 0.24550(16) 0.48946(16) 0.0379(7) Uani 1 1 d . . . . .
H11 H 1.0172 0.2686 0.4510 0.045 Uiso 1 1 calc R U . . .
C12 C 1.03642(19) 0.18623(15) 0.52416(16) 0.0370(6) Uani 1 1 d . . . . .
H12 H 1.0924 0.1683 0.5094 0.044 Uiso 1 1 calc R U . . .
C13 C 0.99978(19) 0.15291(14) 0.58048(17) 0.0364(6) Uani 1 1 d . . . . .
H13 H 1.0313 0.1125 0.6049 0.044 Uiso 1 1 calc R U . . .
C14 C 0.91738(18) 0.17802(13) 0.60164(16) 0.0321(6) Uani 1 1 d . . . . .
H14 H 0.8924 0.1547 0.6402 0.039 Uiso 1 1 calc R U . . .
C15 C 0.53783(18) 0.29831(13) 0.38098(14) 0.0283(5) Uani 1 1 d . . . . .
C16 C 0.5949(2) 0.33050(16) 0.33667(16) 0.0393(7) Uani 1 1 d . . . . .
H16 H 0.6579 0.3450 0.3582 0.047 Uiso 1 1 calc R U . . .
C17 C 0.5604(2) 0.34163(17) 0.26097(16) 0.0458(8) Uani 1 1 d . . . . .
H17 H 0.5995 0.3645 0.2311 0.055 Uiso 1 1 calc R U . . .
C18 C 0.4709(2) 0.32006(16) 0.22916(16) 0.0423(7) Uani 1 1 d . . . . .
H18 H 0.4480 0.3279 0.1773 0.051 Uiso 1 1 calc R U . . .
C19 C 0.4134(2) 0.28686(17) 0.27180(16) 0.0423(7) Uani 1 1 d . . . . .
H19 H 0.3515 0.2710 0.2491 0.051 Uiso 1 1 calc R U . . .
C20 C 0.4458(2) 0.27666(16) 0.34764(16) 0.0381(7) Uani 1 1 d . . . . .
H20 H 0.4054 0.2549 0.3772 0.046 Uiso 1 1 calc R U . . .
C21 C 0.48429(17) 0.29709(13) 0.52966(14) 0.0280(5) Uani 1 1 d . . . . .
C22 C 0.41305(19) 0.24531(15) 0.52444(15) 0.0342(6) Uani 1 1 d . . . . .
H22 H 0.4163 0.2037 0.4954 0.041 Uiso 1 1 calc R U . . .
C23 C 0.33714(19) 0.25508(16) 0.56207(15) 0.0371(6) Uani 1 1 d . . . . .
H23 H 0.2882 0.2202 0.5580 0.045 Uiso 1 1 calc R U . . .
C24 C 0.3324(2) 0.31485(15) 0.60513(16) 0.0371(6) Uani 1 1 d . . . . .
H24 H 0.2805 0.3210 0.6306 0.045 Uiso 1 1 calc R U . . .
C25 C 0.4031(2) 0.36566(15) 0.61120(16) 0.0371(6) Uani 1 1 d . . . . .
H25 H 0.4003 0.4066 0.6413 0.044 Uiso 1 1 calc R U . . .
C26 C 0.47811(19) 0.35701(14) 0.57343(15) 0.0325(6) Uani 1 1 d . . . . .
H26 H 0.5262 0.3925 0.5774 0.039 Uiso 1 1 calc R U . . .
C27 C 0.8437(2) 0.53112(16) 0.43438(17) 0.0404(7) Uani 1 1 d . . . . .
H27A H 0.8015 0.5355 0.3847 0.049 Uiso 1 1 calc R U . . .
H27B H 0.8598 0.4803 0.4436 0.049 Uiso 1 1 calc R U . . .
C28 C 0.9324(2) 0.57389(19) 0.43657(18) 0.0509(8) Uani 1 1 d . . . . .
H28A H 0.9658 0.5574 0.3972 0.076 Uiso 1 1 calc R U . . .
H28B H 0.9741 0.5682 0.4856 0.076 Uiso 1 1 calc R U . . .
H28C H 0.9155 0.6241 0.4284 0.076 Uiso 1 1 calc R U . . .
C29 C 0.6358(2) 0.54462(19) 0.63694(19) 0.0526(8) Uani 1 1 d . . . . .
H29A H 0.6051 0.4985 0.6211 0.063 Uiso 1 1 calc R U . . .
H29B H 0.5850 0.5808 0.6352 0.063 Uiso 1 1 calc R U . . .
C30 C 0.6904(3) 0.5388(2) 0.7138(2) 0.0688(11) Uani 1 1 d . . . . .
H30A H 0.6469 0.5274 0.7481 0.103 Uiso 1 1 calc R U . . .
H30B H 0.7225 0.5840 0.7287 0.103 Uiso 1 1 calc R U . . .
H30C H 0.7382 0.5010 0.7160 0.103 Uiso 1 1 calc R U . . .
B B 0.22375(19) 0.06052(14) 0.35362(16) 0.0249(6) Uani 1 1 d . . . . .
C31 C 0.16450(17) 0.00146(13) 0.29583(14) 0.0256(5) Uani 1 1 d . . . . .
C32 C 0.20788(19) -0.05459(13) 0.26447(15) 0.0312(6) Uani 1 1 d . . . . .
H32 H 0.2755 -0.0586 0.2761 0.037 Uiso 1 1 calc R U . . .
C33 C 0.1567(2) -0.10497(15) 0.21689(16) 0.0385(7) Uani 1 1 d . . . . .
H33 H 0.1895 -0.1422 0.1970 0.046 Uiso 1 1 calc R U . . .
C34 C 0.0585(2) -0.10097(15) 0.19871(16) 0.0401(7) Uani 1 1 d . . . . .
H34 H 0.0232 -0.1354 0.1667 0.048 Uiso 1 1 calc R U . . .
C35 C 0.0122(2) -0.04582(15) 0.22783(16) 0.0388(7) Uani 1 1 d . . . . .
H35 H -0.0553 -0.0421 0.2154 0.047 Uiso 1 1 calc R U . . .
C36 C 0.06435(19) 0.00399(14) 0.27510(15) 0.0336(6) Uani 1 1 d . . . . .
H36 H 0.0310 0.0414 0.2942 0.040 Uiso 1 1 calc R U . . .
C37 C 0.18879(16) 0.14159(13) 0.32516(14) 0.0248(5) Uani 1 1 d . . . . .
C38 C 0.15852(17) 0.15688(13) 0.24896(15) 0.0289(6) Uani 1 1 d . . . . .
H38 H 0.1535 0.1189 0.2139 0.035 Uiso 1 1 calc R U . . .
C39 C 0.13545(18) 0.22522(14) 0.22233(16) 0.0336(6) Uani 1 1 d . . . . .
H39 H 0.1147 0.2331 0.1702 0.040 Uiso 1 1 calc R U . . .
C40 C 0.14266(19) 0.28161(14) 0.27171(17) 0.0362(6) Uani 1 1 d . . . . .
H40 H 0.1279 0.3285 0.2539 0.043 Uiso 1 1 calc R U . . .
C41 C 0.1718(2) 0.26872(14) 0.34771(17) 0.0367(6) Uani 1 1 d . . . . .
H41 H 0.1766 0.3069 0.3824 0.044 Uiso 1 1 calc R U . . .
C42 C 0.19390(18) 0.20019(13) 0.37324(15) 0.0296(6) Uani 1 1 d . . . . .
H42 H 0.2134 0.1927 0.4256 0.036 Uiso 1 1 calc R U . . .
C43 C 0.33914(17) 0.05426(13) 0.35326(14) 0.0257(5) Uani 1 1 d . . . . .
C44 C 0.38649(19) 0.09653(15) 0.30925(16) 0.0371(6) Uani 1 1 d . . . . .
H44 H 0.3506 0.1308 0.2773 0.045 Uiso 1 1 calc R U . . .
C45 C 0.4840(2) 0.09113(17) 0.30970(18) 0.0445(7) Uani 1 1 d . . . . .
H45 H 0.5131 0.1213 0.2785 0.053 Uiso 1 1 calc R U . . .
C46 C 0.53867(19) 0.04211(15) 0.35534(16) 0.0367(6) Uani 1 1 d . . . . .
H46 H 0.6055 0.0388 0.3566 0.044 Uiso 1 1 calc R U . . .
C47 C 0.49446(19) -0.00197(15) 0.39897(16) 0.0371(6) Uani 1 1 d . . . . .
H47 H 0.5306 -0.0368 0.4299 0.044 Uiso 1 1 calc R U . . .
C48 C 0.39762(18) 0.00451(14) 0.39783(15) 0.0324(6) Uani 1 1 d . . . . .
H48 H 0.3691 -0.0263 0.4288 0.039 Uiso 1 1 calc R U . . .
C49 C 0.20708(17) 0.04594(12) 0.43981(14) 0.0256(5) Uani 1 1 d . . . . .
C50 C 0.26755(18) 0.07567(13) 0.50204(15) 0.0298(6) Uani 1 1 d . . . . .
H50 H 0.3189 0.1048 0.4934 0.036 Uiso 1 1 calc R U . . .
C51 C 0.25621(19) 0.06469(14) 0.57558(15) 0.0326(6) Uani 1 1 d . . . . .
H51 H 0.2981 0.0872 0.6156 0.039 Uiso 1 1 calc R U . . .
C52 C 0.18401(19) 0.02108(14) 0.59063(15) 0.0331(6) Uani 1 1 d . . . . .
H52 H 0.1764 0.0125 0.6408 0.040 Uiso 1 1 calc R U . . .
C53 C 0.12349(19) -0.00962(14) 0.53145(15) 0.0343(6) Uani 1 1 d . . . . .
H53 H 0.0736 -0.0398 0.5408 0.041 Uiso 1 1 calc R U . . .
C54 C 0.13452(18) 0.00303(13) 0.45802(15) 0.0299(6) Uani 1 1 d . . . . .
H54 H 0.0908 -0.0185 0.4184 0.036 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni P1 2.1598(7) . ?
Ni P2 2.1614(7) . ?
Ni S1 2.2304(7) . ?
Ni S2 2.2414(7) . ?
Ni P3 2.8419(7) . ?
S1 P3 1.9996(9) . ?
S2 P3 2.0009(9) . ?
P1 C3 1.805(2) . ?
P1 C9 1.810(3) . ?
P1 C1 1.841(2) . ?
P2 C15 1.814(3) . ?
P2 C21 1.822(3) . ?
P2 C2 1.836(3) . ?
P3 O1 1.5618(19) . ?
P3 O2 1.5651(19) . ?
O1 C27 1.470(3) . ?
O2 C29 1.467(4) . ?
C1 C2 1.531(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.392(3) . ?
C3 C4 1.396(4) . ?
C4 C5 1.380(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.379(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.380(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.393(4) . ?
C9 C14 1.395(4) . ?
C10 C11 1.396(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.385(4) . ?
C15 C20 1.400(4) . ?
C16 C17 1.387(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.361(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.377(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.391(4) . ?
C21 C22 1.397(4) . ?
C22 C23 1.395(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.493(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.471(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
B C49 1.649(4) . ?
B C31 1.649(4) . ?
B C43 1.650(4) . ?
B C37 1.657(4) . ?
C31 C32 1.396(3) . ?
C31 C36 1.408(3) . ?
C32 C33 1.394(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.378(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.400(3) . ?
C37 C38 1.401(3) . ?
C38 C39 1.391(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.380(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.387(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.386(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.388(4) . ?
C43 C48 1.405(3) . ?
C44 C45 1.393(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.380(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.377(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.382(4) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.399(3) . ?
C49 C50 1.404(3) . ?
C50 C51 1.390(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.382(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.374(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.392(4) . ?
C53 H53 0.9500 . ?
C54 H54 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
P1 Ni P2 87.12(3) . . ?
P1 Ni S1 89.92(3) . . ?
P2 Ni S1 174.72(3) . . ?
P1 Ni S2 178.31(3) . . ?
P2 Ni S2 94.16(3) . . ?
S1 Ni S2 88.72(3) . . ?
P1 Ni P3 134.13(3) . . ?
P2 Ni P3 137.94(3) . . ?
S1 Ni P3 44.43(2) . . ?
S2 Ni P3 44.44(2) . . ?
P3 S1 Ni 84.23(3) . . ?
P3 S2 Ni 83.91(3) . . ?
C3 P1 C9 107.45(11) . . ?
C3 P1 C1 107.92(12) . . ?
C9 P1 C1 105.51(12) . . ?
C3 P1 Ni 111.68(8) . . ?
C9 P1 Ni 114.53(9) . . ?
C1 P1 Ni 109.38(8) . . ?
C15 P2 C21 107.83(12) . . ?
C15 P2 C2 108.09(12) . . ?
C21 P2 C2 105.07(12) . . ?
C15 P2 Ni 117.32(9) . . ?
C21 P2 Ni 109.64(8) . . ?
C2 P2 Ni 108.21(8) . . ?
O1 P3 O2 97.70(10) . . ?
O1 P3 S1 114.01(8) . . ?
O2 P3 S1 113.93(8) . . ?
O1 P3 S2 114.56(8) . . ?
O2 P3 S2 114.46(8) . . ?
S1 P3 S2 102.80(4) . . ?
O1 P3 Ni 134.90(8) . . ?
O2 P3 Ni 127.39(8) . . ?
S1 P3 Ni 51.34(2) . . ?
S2 P3 Ni 51.65(2) . . ?
C27 O1 P3 120.10(16) . . ?
C29 O2 P3 120.63(18) . . ?
C2 C1 P1 107.12(17) . . ?
C2 C1 H1A 110.3 . . ?
P1 C1 H1A 110.3 . . ?
C2 C1 H1B 110.3 . . ?
P1 C1 H1B 110.3 . . ?
H1A C1 H1B 108.5 . . ?
C1 C2 P2 106.77(17) . . ?
C1 C2 H2A 110.4 . . ?
P2 C2 H2A 110.4 . . ?
C1 C2 H2B 110.4 . . ?
P2 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
C8 C3 C4 119.0(2) . . ?
C8 C3 P1 121.74(19) . . ?
C4 C3 P1 118.82(19) . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 120.3(3) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C3 120.3(3) . . ?
C7 C8 H8 119.9 . . ?
C3 C8 H8 119.9 . . ?
C10 C9 C14 119.4(2) . . ?
C10 C9 P1 120.9(2) . . ?
C14 C9 P1 119.7(2) . . ?
C9 C10 C11 119.9(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.0(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 120.5(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C9 120.1(3) . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
C16 C15 C20 118.7(2) . . ?
C16 C15 P2 118.5(2) . . ?
C20 C15 P2 122.7(2) . . ?
C15 C16 C17 120.2(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 120.4(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C20 120.0(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 120.2(3) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
C26 C21 C22 118.8(2) . . ?
C26 C21 P2 119.21(19) . . ?
C22 C21 P2 122.0(2) . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C24 C23 C22 120.6(3) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.9(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 121.0(2) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
O1 C27 C28 107.3(2) . . ?
O1 C27 H27A 110.3 . . ?
C28 C27 H27A 110.3 . . ?
O1 C27 H27B 110.3 . . ?
C28 C27 H27B 110.3 . . ?
H27A C27 H27B 108.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O2 C29 C30 109.9(3) . . ?
O2 C29 H29A 109.7 . . ?
C30 C29 H29A 109.7 . . ?
O2 C29 H29B 109.7 . . ?
C30 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C49 B C31 110.2(2) . . ?
C49 B C43 108.13(19) . . ?
C31 B C43 110.0(2) . . ?
C49 B C37 111.2(2) . . ?
C31 B C37 109.45(19) . . ?
C43 B C37 107.86(19) . . ?
C32 C31 C36 114.9(2) . . ?
C32 C31 B 123.7(2) . . ?
C36 C31 B 121.4(2) . . ?
C33 C32 C31 123.1(3) . . ?
C33 C32 H32 118.5 . . ?
C31 C32 H32 118.5 . . ?
C34 C33 C32 120.2(3) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 118.9(3) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C34 C35 C36 120.2(3) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 122.8(3) . . ?
C35 C36 H36 118.6 . . ?
C31 C36 H36 118.6 . . ?
C42 C37 C38 115.2(2) . . ?
C42 C37 B 123.5(2) . . ?
C38 C37 B 121.1(2) . . ?
C39 C38 C37 122.9(2) . . ?
C39 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
C40 C39 C38 120.0(3) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 119.0(2) . . ?
C39 C40 H40 120.5 . . ?
C41 C40 H40 120.5 . . ?
C42 C41 C40 120.2(3) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C37 122.8(2) . . ?
C41 C42 H42 118.6 . . ?
C37 C42 H42 118.6 . . ?
C44 C43 C48 114.4(2) . . ?
C44 C43 B 123.6(2) . . ?
C48 C43 B 122.0(2) . . ?
C43 C44 C45 123.1(3) . . ?
C43 C44 H44 118.4 . . ?
C45 C44 H44 118.4 . . ?
C46 C45 C44 120.2(3) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C47 C46 C45 118.7(3) . . ?
C47 C46 H46 120.6 . . ?
C45 C46 H46 120.6 . . ?
C46 C47 C48 120.0(3) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 C43 123.5(2) . . ?
C47 C48 H48 118.3 . . ?
C43 C48 H48 118.3 . . ?
C54 C49 C50 114.2(2) . . ?
C54 C49 B 124.3(2) . . ?
C50 C49 B 121.5(2) . . ?
C51 C50 C49 123.4(2) . . ?
C51 C50 H50 118.3 . . ?
C49 C50 H50 118.3 . . ?
C52 C51 C50 120.1(2) . . ?
C52 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C53 C52 C51 118.5(2) . . ?
C53 C52 H52 120.7 . . ?
C51 C52 H52 120.7 . . ?
C52 C53 C54 120.7(3) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C53 C54 C49 123.0(2) . . ?
C53 C54 H54 118.5 . . ?
C49 C54 H54 118.5 . . ?

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
O2 P3 O1 C27 -177.7(2) . . . . ?
S1 P3 O1 C27 61.7(2) . . . . ?
S2 P3 O1 C27 -56.3(2) . . . . ?
Ni P3 O1 C27 3.2(2) . . . . ?
O1 P3 O2 C29 178.4(2) . . . . ?
S1 P3 O2 C29 -61.0(2) . . . . ?
S2 P3 O2 C29 56.9(2) . . . . ?
Ni P3 O2 C29 -2.4(3) . . . . ?
C3 P1 C1 C2 157.72(17) . . . . ?
C9 P1 C1 C2 -87.64(19) . . . . ?
Ni P1 C1 C2 36.03(19) . . . . ?
P1 C1 C2 P2 -48.6(2) . . . . ?
C15 P2 C2 C1 171.18(17) . . . . ?
C21 P2 C2 C1 -73.88(19) . . . . ?
Ni P2 C2 C1 43.18(18) . . . . ?
C9 P1 C3 C8 18.1(2) . . . . ?
C1 P1 C3 C8 131.4(2) . . . . ?
Ni P1 C3 C8 -108.3(2) . . . . ?
C9 P1 C3 C4 -169.5(2) . . . . ?
C1 P1 C3 C4 -56.2(2) . . . . ?
Ni P1 C3 C4 64.1(2) . . . . ?
C8 C3 C4 C5 -0.4(4) . . . . ?
P1 C3 C4 C5 -173.1(2) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C4 C5 C6 C7 1.1(4) . . . . ?
C5 C6 C7 C8 -0.4(4) . . . . ?
C6 C7 C8 C3 -0.6(4) . . . . ?
C4 C3 C8 C7 1.1(4) . . . . ?
P1 C3 C8 C7 173.5(2) . . . . ?
C3 P1 C9 C10 -122.5(2) . . . . ?
C1 P1 C9 C10 122.5(2) . . . . ?
Ni P1 C9 C10 2.2(2) . . . . ?
C3 P1 C9 C14 57.5(2) . . . . ?
C1 P1 C9 C14 -57.4(2) . . . . ?
Ni P1 C9 C14 -177.78(17) . . . . ?
C14 C9 C10 C11 1.3(4) . . . . ?
P1 C9 C10 C11 -178.7(2) . . . . ?
C9 C10 C11 C12 -0.7(4) . . . . ?
C10 C11 C12 C13 -0.5(4) . . . . ?
C11 C12 C13 C14 1.0(4) . . . . ?
C12 C13 C14 C9 -0.4(4) . . . . ?
C10 C9 C14 C13 -0.8(4) . . . . ?
P1 C9 C14 C13 179.2(2) . . . . ?
C21 P2 C15 C16 146.4(2) . . . . ?
C2 P2 C15 C16 -100.5(2) . . . . ?
Ni P2 C15 C16 22.1(2) . . . . ?
C21 P2 C15 C20 -31.5(3) . . . . ?
C2 P2 C15 C20 81.6(2) . . . . ?
Ni P2 C15 C20 -155.8(2) . . . . ?
C20 C15 C16 C17 0.8(4) . . . . ?
P2 C15 C16 C17 -177.1(2) . . . . ?
C15 C16 C17 C18 -1.1(5) . . . . ?
C16 C17 C18 C19 0.0(5) . . . . ?
C17 C18 C19 C20 1.4(5) . . . . ?
C18 C19 C20 C15 -1.6(5) . . . . ?
C16 C15 C20 C19 0.6(4) . . . . ?
P2 C15 C20 C19 178.4(2) . . . . ?
C15 P2 C21 C26 -110.3(2) . . . . ?
C2 P2 C21 C26 134.6(2) . . . . ?
Ni P2 C21 C26 18.5(2) . . . . ?
C15 P2 C21 C22 69.3(2) . . . . ?
C2 P2 C21 C22 -45.8(2) . . . . ?
Ni P2 C21 C22 -161.93(19) . . . . ?
C26 C21 C22 C23 0.8(4) . . . . ?
P2 C21 C22 C23 -178.7(2) . . . . ?
C21 C22 C23 C24 -0.9(4) . . . . ?
C22 C23 C24 C25 0.1(4) . . . . ?
C23 C24 C25 C26 0.7(4) . . . . ?
C24 C25 C26 C21 -0.7(4) . . . . ?
C22 C21 C26 C25 -0.1(4) . . . . ?
P2 C21 C26 C25 179.5(2) . . . . ?
P3 O1 C27 C28 -148.1(2) . . . . ?
P3 O2 C29 C30 101.6(3) . . . . ?
C49 B C31 C32 -106.6(3) . . . . ?
C43 B C31 C32 12.5(3) . . . . ?
C37 B C31 C32 130.9(2) . . . . ?
C49 B C31 C36 72.7(3) . . . . ?
C43 B C31 C36 -168.2(2) . . . . ?
C37 B C31 C36 -49.8(3) . . . . ?
C36 C31 C32 C33 -0.7(4) . . . . ?
B C31 C32 C33 178.6(2) . . . . ?
C31 C32 C33 C34 0.0(4) . . . . ?
C32 C33 C34 C35 0.7(4) . . . . ?
C33 C34 C35 C36 -0.6(4) . . . . ?
C34 C35 C36 C31 -0.1(4) . . . . ?
C32 C31 C36 C35 0.8(4) . . . . ?
B C31 C36 C35 -178.6(2) . . . . ?
C49 B C37 C42 31.8(3) . . . . ?
C31 B C37 C42 153.7(2) . . . . ?
C43 B C37 C42 -86.6(3) . . . . ?
C49 B C37 C38 -153.2(2) . . . . ?
C31 B C37 C38 -31.3(3) . . . . ?
C43 B C37 C38 88.4(3) . . . . ?
C42 C37 C38 C39 0.3(4) . . . . ?
B C37 C38 C39 -175.1(2) . . . . ?
C37 C38 C39 C40 0.5(4) . . . . ?
C38 C39 C40 C41 -0.9(4) . . . . ?
C39 C40 C41 C42 0.5(4) . . . . ?
C40 C41 C42 C37 0.3(4) . . . . ?
C38 C37 C42 C41 -0.7(4) . . . . ?
B C37 C42 C41 174.5(2) . . . . ?
C49 B C43 C44 -144.0(2) . . . . ?
C31 B C43 C44 95.6(3) . . . . ?
C37 B C43 C44 -23.7(3) . . . . ?
C49 B C43 C48 36.5(3) . . . . ?
C31 B C43 C48 -83.9(3) . . . . ?
C37 B C43 C48 156.8(2) . . . . ?
C48 C43 C44 C45 -0.9(4) . . . . ?
B C43 C44 C45 179.6(3) . . . . ?
C43 C44 C45 C46 0.0(5) . . . . ?
C44 C45 C46 C47 1.3(5) . . . . ?
C45 C46 C47 C48 -1.5(4) . . . . ?
C46 C47 C48 C43 0.5(4) . . . . ?
C44 C43 C48 C47 0.6(4) . . . . ?
B C43 C48 C47 -179.8(3) . . . . ?
C31 B C49 C54 -15.8(3) . . . . ?
C43 B C49 C54 -136.1(2) . . . . ?
C37 B C49 C54 105.7(3) . . . . ?
C31 B C49 C50 163.1(2) . . . . ?
C43 B C49 C50 42.8(3) . . . . ?
C37 B C49 C50 -75.4(3) . . . . ?
C54 C49 C50 C51 -0.9(4) . . . . ?
B C49 C50 C51 -179.9(2) . . . . ?
C49 C50 C51 C52 1.8(4) . . . . ?
C50 C51 C52 C53 -1.2(4) . . . . ?
C51 C52 C53 C54 -0.1(4) . . . . ?
C52 C53 C54 C49 1.0(4) . . . . ?
C50 C49 C54 C53 -0.5(4) . . . . ?
B C49 C54 C53 178.5(2) . . . . ?

_refine_diff_density_max         0.319
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.062

