# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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_ap
_database_code_depnum_ccdc_archive 'CCDC 1446071'
_audit_update_record             
;
2016-01-07 deposited with the CCDC.
2016-04-11 downloaded from the CCDC.
;
_audit_creation_date             2016-01-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            {[CpNi(IMes)]2P4}1.5(tol)
_chemical_name_systematic        1
_chemical_formula_moiety         'C52 H58 N4 Ni2 P4, 1.5(C7 H8)'
_chemical_formula_sum            'C62.50 H70 N4 Ni2 P4'
_chemical_formula_weight         1118.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C125 H140 N8 Ni4 P8'
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'
N N 0.0311 0.0180 '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'

_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                   12.4093(4)
_cell_length_b                   13.1987(2)
_cell_length_c                   18.3557(4)
_cell_angle_alpha                79.4323(17)
_cell_angle_beta                 76.229(2)
_cell_angle_gamma                84.6926(19)
_cell_volume                     2866.71(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14037
_cell_measurement_temperature    122.9(2)
_cell_measurement_theta_max      66.5330
_cell_measurement_theta_min      4.5510
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.190
_exptl_absorpt_correction_T_max  0.807
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1178
_exptl_crystal_size_max          0.3321
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.1681
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25046
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.727
_diffrn_reflns_theta_min         4.565
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   16.00  109.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5337   57.0000  -90.0000 93

#__ type_ start__ end____ width___ exp.time_
  2 omega   77.00  110.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -15.0000  -60.0000 33

#__ type_ start__ end____ width___ exp.time_
  3 omega  124.00  150.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -15.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega  116.00  142.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   30.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega  133.00  171.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  -60.0000 38

#__ type_ start__ end____ width___ exp.time_
  6 omega  117.00  174.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000   30.0000 57

#__ type_ start__ end____ width___ exp.time_
  7 omega   96.00  122.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -91.0000   42.8955 26

#__ type_ start__ end____ width___ exp.time_
  8 omega   84.00  118.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -59.0000   25.6158 34

#__ type_ start__ end____ width___ exp.time_
  9 omega   66.00   95.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   30.0000  -90.0000 29

#__ type_ start__ end____ width___ exp.time_
 10 omega   64.00  114.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  -60.0000 50

#__ type_ start__ end____ width___ exp.time_
 11 omega   32.00   86.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000   30.0000 54

#__ type_ start__ end____ width___ exp.time_
 12 omega   31.00   77.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  -60.0000 46

#__ type_ start__ end____ width___ exp.time_
 13 omega   96.00  122.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000 -105.4465 26

#__ type_ start__ end____ width___ exp.time_
 14 omega   83.00  131.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -88.0000 -156.5212 48

#__ type_ start__ end____ width___ exp.time_
 15 omega   47.00  131.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000   -5.3422 84

#__ type_ start__ end____ width___ exp.time_
 16 omega   41.00   79.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000 -105.4465 38

#__ type_ start__ end____ width___ exp.time_
 17 omega   19.00   63.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -59.0000   25.6158 44

#__ type_ start__ end____ width___ exp.time_
 18 omega   42.00   68.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -91.0000   42.8955 26

#__ type_ start__ end____ width___ exp.time_
 19 omega   33.00   81.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000   30.0000 48

#__ type_ start__ end____ width___ exp.time_
 20 omega   20.00   88.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000  120.0000 68

#__ type_ start__ end____ width___ exp.time_
 21 omega   20.00   67.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000   60.0000 47

#__ type_ start__ end____ width___ exp.time_
 22 omega   14.00  107.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000  165.0458 93

#__ type_ start__ end____ width___ exp.time_
 23 omega   -3.00   71.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5337 -125.0000   60.0000 74

#__ type_ start__ end____ width___ exp.time_
 24 omega   11.00   51.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -15.0000  -60.0000 40

#__ type_ start__ end____ width___ exp.time_
 25 omega   18.00   67.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000 -150.0000 49

#__ type_ start__ end____ width___ exp.time_
 26 omega   10.00   77.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -88.0000 -156.5212 67

#__ type_ start__ end____ width___ exp.time_
 27 omega  -30.00   71.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5337  -57.0000  120.0000 101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1099759000
_diffrn_orient_matrix_UB_12      0.0210574000
_diffrn_orient_matrix_UB_13      0.0182285000
_diffrn_orient_matrix_UB_21      0.0604605000
_diffrn_orient_matrix_UB_22      -0.0025884000
_diffrn_orient_matrix_UB_23      -0.0833612000
_diffrn_orient_matrix_UB_31      -0.0251129000
_diffrn_orient_matrix_UB_32      0.1169819000
_diffrn_orient_matrix_UB_33      -0.0199890000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9059
_reflns_number_total             10078
_reflns_odcompleteness_completeness 98.38
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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         1.137
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         10078
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0498P)²+2.5553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1006
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C1B(0.5) H1BA(0.5) H1BB(0.5) H1BC(0.5) C1H(0.5) H1H(0.5) C1C(0.5)
 C1D(0.5) H1D(0.5) C1E(0.5) H1E(0.5) C1F(0.5) H1F(0.5) C1G(0.5) H1G(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C30(H30), C31(H31), C20(H20), C33(H33), C34(H34), C2(H2), C13(H13),
 C39(H39), C22(H22), C11(H11), C3(H3), C29(H29), C28(H28), C6(H6), C5(H5),
 C48(H48), C46(H46), C7(H7), C4(H4), C37(H37), C8(H8), C1H(H1H), C1D(H1D),
 C1E(H1E), C1F(H1F), C1G(H1G), C1I(H1I), C1J(H1J), C1K(H1K), C1L(H1L), C1M(H1M)
3.b Fitted hexagon refined as free rotating group:
 C1H(C1C,C1D,C1E,C1F,C1G)
3.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C43(H43A,H43B,H43C), C52(H52A,H52B,H52C), C17(H17A,H17B,
 H17C), C24(H24A,H24B,H24C), C50(H50A,H50B,H50C), C15(H15A,H15B,H15C), C25(H25A,
 H25B,H25C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C16(H16A,H16B,H16C),
 C51(H51A,H51B,H51C), C1B(H1BA,H1BB,H1BC), C1N(H1NA,H1NB,H1NC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.21646(3) 0.18090(2) 0.72250(2) 0.01734(9) Uani 1 1 d . . . . .
Ni2 Ni 0.51682(3) 0.55348(2) 0.77652(2) 0.01631(9) Uani 1 1 d . . . . .
P2 P 0.48043(4) 0.38850(4) 0.79224(3) 0.02061(12) Uani 1 1 d . . . . .
P1 P 0.35784(4) 0.22785(4) 0.76140(3) 0.02038(12) Uani 1 1 d . . . . .
P3 P 0.29885(4) 0.37523(4) 0.80379(3) 0.02262(12) Uani 1 1 d . . . . .
P4 P 0.41186(5) 0.37937(4) 0.69333(3) 0.02186(12) Uani 1 1 d . . . . .
N2 N 0.30319(14) -0.02734(13) 0.77843(10) 0.0187(3) Uani 1 1 d . . . . .
N3 N 0.74258(14) 0.53921(13) 0.79975(10) 0.0200(4) Uani 1 1 d . . . . .
N1 N 0.13474(14) 0.00360(13) 0.83616(10) 0.0194(4) Uani 1 1 d . . . . .
N4 N 0.73685(14) 0.46253(13) 0.70750(10) 0.0203(4) Uani 1 1 d . . . . .
C35 C 0.71649(17) 0.60925(16) 0.85367(12) 0.0204(4) Uani 1 1 d . . . . .
C40 C 0.74037(17) 0.71241(16) 0.82677(12) 0.0207(4) Uani 1 1 d . . . . .
C32 C 0.45423(18) 0.67533(15) 0.84383(12) 0.0205(4) Uani 1 1 d . . . . .
H32 H 0.4742 0.6839 0.8880 0.025 Uiso 1 1 calc R . . . .
C18 C 0.41303(17) -0.02124(15) 0.72997(12) 0.0188(4) Uani 1 1 d . . . . .
C1 C 0.22064(16) 0.04916(15) 0.78208(11) 0.0167(4) Uani 1 1 d . . . . .
C23 C 0.42768(18) -0.03593(15) 0.65452(12) 0.0215(4) Uani 1 1 d . . . . .
C27 C 0.67087(17) 0.51747(15) 0.75901(11) 0.0180(4) Uani 1 1 d . . . . .
C19 C 0.50234(18) -0.01051(15) 0.76134(12) 0.0206(4) Uani 1 1 d . . . . .
C30 C 0.36348(18) 0.62728(16) 0.76069(13) 0.0237(4) Uani 1 1 d . . . . .
H30 H 0.3145 0.5958 0.7417 0.028 Uiso 1 1 calc R . . . .
C31 C 0.36841(18) 0.61569(16) 0.83943(12) 0.0222(4) Uani 1 1 d . . . . .
H31 H 0.3229 0.5758 0.8802 0.027 Uiso 1 1 calc R . . . .
C9 C 0.02602(17) 0.04984(15) 0.86117(11) 0.0195(4) Uani 1 1 d . . . . .
C10 C 0.01038(18) 0.12069(17) 0.91101(12) 0.0234(4) Uani 1 1 d . . . . .
C20 C 0.60831(18) -0.00971(16) 0.71380(13) 0.0233(4) Uani 1 1 d . . . . .
H20 H 0.6688 -0.0011 0.7334 0.028 Uiso 1 1 calc R . . . .
C33 C 0.50475(18) 0.72003(15) 0.76819(12) 0.0207(4) Uani 1 1 d . . . . .
H33 H 0.5668 0.7598 0.7542 0.025 Uiso 1 1 calc R . . . .
C38 C 0.66117(18) 0.74822(18) 0.95492(13) 0.0250(5) Uani 1 1 d . . . . .
C34 C 0.44542(19) 0.69431(16) 0.71755(12) 0.0225(4) Uani 1 1 d . . . . .
H34 H 0.4584 0.7176 0.6654 0.027 Uiso 1 1 calc R . . . .
C44 C 0.70364(17) 0.42653(16) 0.64704(12) 0.0206(4) Uani 1 1 d . . . . .
C14 C -0.06181(18) 0.02014(16) 0.83577(12) 0.0212(4) Uani 1 1 d . . . . .
C2 C 0.16355(19) -0.09811(17) 0.86349(13) 0.0289(5) Uani 1 1 d . . . . .
H2 H 0.1184 -0.1440 0.9000 0.035 Uiso 1 1 calc R . . . .
C13 C -0.16720(18) 0.06358(17) 0.86176(13) 0.0250(5) Uani 1 1 d . . . . .
H13 H -0.2268 0.0438 0.8459 0.030 Uiso 1 1 calc R . . . .
C49 C 0.68277(18) 0.49994(17) 0.58570(12) 0.0233(4) Uani 1 1 d . . . . .
C39 C 0.71087(18) 0.78075(17) 0.87872(12) 0.0228(4) Uani 1 1 d . . . . .
H39 H 0.7248 0.8502 0.8620 0.027 Uiso 1 1 calc R . . . .
C22 C 0.53555(19) -0.03500(17) 0.60960(12) 0.0260(5) Uani 1 1 d . . . . .
H22 H 0.5470 -0.0438 0.5591 0.031 Uiso 1 1 calc R . . . .
C45 C 0.69663(17) 0.32126(16) 0.64990(13) 0.0234(4) Uani 1 1 d . . . . .
C21 C 0.62653(19) -0.02131(17) 0.63811(13) 0.0263(5) Uani 1 1 d . . . . .
C11 C -0.0962(2) 0.16338(18) 0.93361(13) 0.0272(5) Uani 1 1 d . . . . .
H11 H -0.1076 0.2125 0.9654 0.033 Uiso 1 1 calc R . . . .
C3 C 0.26842(19) -0.11760(17) 0.82752(13) 0.0274(5) Uani 1 1 d . . . . .
H3 H 0.3101 -0.1795 0.8341 0.033 Uiso 1 1 calc R . . . .
C29 C 0.84555(18) 0.45035(17) 0.71662(14) 0.0268(5) Uani 1 1 d . . . . .
H29 H 0.9047 0.4156 0.6882 0.032 Uiso 1 1 calc R . . . .
C12 C -0.18656(19) 0.13541(17) 0.91043(13) 0.0274(5) Uani 1 1 d . . . . .
C26 C 0.3314(2) -0.05714(18) 0.62439(13) 0.0285(5) Uani 1 1 d . . . . .
H26A H 0.2979 -0.1188 0.6539 0.043 Uiso 1 1 calc GR . . . .
H26B H 0.3570 -0.0662 0.5722 0.043 Uiso 1 1 calc GR . . . .
H26C H 0.2775 -0.0001 0.6277 0.043 Uiso 1 1 calc GR . . . .
C28 C 0.84874(18) 0.49825(17) 0.77428(14) 0.0268(5) Uani 1 1 d . . . . .
H28 H 0.9106 0.5031 0.7936 0.032 Uiso 1 1 calc R . . . .
C43 C 0.79460(19) 0.74848(17) 0.74461(12) 0.0250(5) Uani 1 1 d . . . . .
H43A H 0.8720 0.7271 0.7355 0.037 Uiso 1 1 calc GR . . . .
H43B H 0.7868 0.8224 0.7333 0.037 Uiso 1 1 calc GR . . . .
H43C H 0.7596 0.7189 0.7127 0.037 Uiso 1 1 calc GR . . . .
C6 C 0.1886(2) 0.21109(19) 0.60823(14) 0.0333(5) Uani 1 1 d . . . . .
H6 H 0.2320 0.1850 0.5664 0.040 Uiso 1 1 calc R . . . .
C52 C 0.6997(2) 0.61257(17) 0.58049(13) 0.0296(5) Uani 1 1 d . . . . .
H52A H 0.6458 0.6397 0.6200 0.044 Uiso 1 1 calc GR . . . .
H52B H 0.6911 0.6492 0.5318 0.044 Uiso 1 1 calc GR . . . .
H52C H 0.7731 0.6207 0.5864 0.044 Uiso 1 1 calc GR . . . .
C47 C 0.63787(19) 0.36015(18) 0.53009(13) 0.0273(5) Uani 1 1 d . . . . .
C17 C -0.0435(2) -0.05676(18) 0.78187(14) 0.0308(5) Uani 1 1 d . . . . .
H17A H 0.0314 -0.0545 0.7521 0.046 Uiso 1 1 calc GR . . . .
H17B H -0.0943 -0.0398 0.7488 0.046 Uiso 1 1 calc GR . . . .
H17C H -0.0561 -0.1248 0.8105 0.046 Uiso 1 1 calc GR . . . .
C5 C 0.2043(2) 0.30208(17) 0.63304(13) 0.0283(5) Uani 1 1 d . . . . .
H5 H 0.2628 0.3453 0.6118 0.034 Uiso 1 1 calc R . . . .
C48 C 0.64920(19) 0.46429(18) 0.52826(12) 0.0264(5) Uani 1 1 d . . . . .
H48 H 0.6339 0.5117 0.4874 0.032 Uiso 1 1 calc R . . . .
C36 C 0.66923(19) 0.57287(17) 0.92969(13) 0.0258(5) Uani 1 1 d . . . . .
C24 C 0.4867(2) -0.00368(18) 0.84435(13) 0.0279(5) Uani 1 1 d . . . . .
H24A H 0.4178 0.0337 0.8611 0.042 Uiso 1 1 calc GR . . . .
H24B H 0.5470 0.0315 0.8512 0.042 Uiso 1 1 calc GR . . . .
H24C H 0.4853 -0.0720 0.8736 0.042 Uiso 1 1 calc GR . . . .
C46 C 0.66313(19) 0.28982(17) 0.59074(13) 0.0266(5) Uani 1 1 d . . . . .
H46 H 0.6575 0.2198 0.5918 0.032 Uiso 1 1 calc R . . . .
C7 C 0.0937(2) 0.16691(19) 0.65944(16) 0.0367(6) Uani 1 1 d . . . . .
H7 H 0.0666 0.1038 0.6588 0.044 Uiso 1 1 calc R . . . .
C4 C 0.1152(2) 0.31709(18) 0.69637(14) 0.0314(5) Uani 1 1 d . . . . .
H4 H 0.1047 0.3724 0.7226 0.038 Uiso 1 1 calc R . . . .
C37 C 0.6421(2) 0.64394(18) 0.97952(13) 0.0280(5) Uani 1 1 d . . . . .
H37 H 0.6104 0.6211 1.0305 0.034 Uiso 1 1 calc R . . . .
C8 C 0.0470(2) 0.23435(19) 0.71168(15) 0.0346(6) Uani 1 1 d . . . . .
H8 H -0.0177 0.2250 0.7495 0.042 Uiso 1 1 calc R . . . .
C50 C 0.7227(2) 0.24141(17) 0.71456(15) 0.0308(5) Uani 1 1 d . . . . .
H50A H 0.7899 0.2024 0.6965 0.046 Uiso 1 1 calc GR . . . .
H50B H 0.6627 0.1958 0.7337 0.046 Uiso 1 1 calc GR . . . .
H50C H 0.7320 0.2753 0.7545 0.046 Uiso 1 1 calc GR . . . .
C15 C 0.1054(2) 0.1482(2) 0.94014(14) 0.0340(5) Uani 1 1 d . . . . .
H15A H 0.1396 0.0864 0.9634 0.051 Uiso 1 1 calc GR . . . .
H15B H 0.0782 0.1929 0.9770 0.051 Uiso 1 1 calc GR . . . .
H15C H 0.1592 0.1827 0.8986 0.051 Uiso 1 1 calc GR . . . .
C25 C 0.7427(2) -0.0207(2) 0.58818(15) 0.0394(6) Uani 1 1 d . . . . .
H25A H 0.7948 -0.0113 0.6172 0.059 Uiso 1 1 calc GR . . . .
H25B H 0.7466 0.0347 0.5459 0.059 Uiso 1 1 calc GR . . . .
H25C H 0.7603 -0.0852 0.5698 0.059 Uiso 1 1 calc GR . . . .
C41 C 0.6477(2) 0.46031(19) 0.95613(14) 0.0372(6) Uani 1 1 d . . . . .
H41A H 0.6071 0.4377 0.9241 0.056 Uiso 1 1 calc GR . . . .
H41B H 0.6051 0.4503 1.0077 0.056 Uiso 1 1 calc GR . . . .
H41C H 0.7172 0.4210 0.9535 0.056 Uiso 1 1 calc GR . . . .
C42 C 0.6281(2) 0.8246(2) 1.00943(14) 0.0317(5) Uani 1 1 d . . . . .
H42A H 0.6788 0.8792 0.9945 0.048 Uiso 1 1 calc GR . . . .
H42B H 0.6301 0.7902 1.0600 0.048 Uiso 1 1 calc GR . . . .
H42C H 0.5542 0.8529 1.0085 0.048 Uiso 1 1 calc GR . . . .
C16 C -0.3022(2) 0.1791(2) 0.93873(17) 0.0422(6) Uani 1 1 d . . . . .
H16A H -0.3230 0.2300 0.8992 0.063 Uiso 1 1 calc GR . . . .
H16B H -0.3042 0.2105 0.9823 0.063 Uiso 1 1 calc GR . . . .
H16C H -0.3532 0.1246 0.9527 0.063 Uiso 1 1 calc GR . . . .
C51 C 0.6002(2) 0.3237(2) 0.46760(15) 0.0395(6) Uani 1 1 d . . . . .
H51A H 0.5742 0.3820 0.4355 0.059 Uiso 1 1 calc GR . . . .
H51B H 0.5411 0.2777 0.4895 0.059 Uiso 1 1 calc GR . . . .
H51C H 0.6613 0.2882 0.4380 0.059 Uiso 1 1 calc GR . . . .
C1B C 0.0021(11) 0.3719(10) 1.0866(8) 0.095(5) Uiso 0.5 1 d . . P A -1
H1BA H 0.0778 0.3473 1.0848 0.142 Uiso 0.5 1 calc GR . P A -1
H1BB H -0.0398 0.3173 1.0810 0.142 Uiso 0.5 1 calc GR . P A -1
H1BC H -0.0293 0.3940 1.1346 0.142 Uiso 0.5 1 calc GR . P A -1
C1H C 0.0792(4) 0.4597(3) 0.9570(3) 0.047(2) Uiso 0.5 1 d . . P A -1
H1H H 0.1334 0.4061 0.9530 0.056 Uiso 0.5 1 calc R . P A -1
C1C C -0.0017(4) 0.4600(4) 1.0240(2) 0.0499(14) Uiso 0.5 1 d G . P A -1
C1D C -0.0826(4) 0.5401(4) 1.0299(3) 0.061(3) Uiso 0.5 1 d G . P A -1
H1D H -0.1367 0.5403 1.0747 0.073 Uiso 0.5 1 calc R . P A -1
C1E C -0.0826(4) 0.6200(4) 0.9689(3) 0.076(2) Uiso 0.5 1 d G . P A -1
H1E H -0.1367 0.6736 0.9729 0.091 Uiso 0.5 1 calc R . P A -1
C1F C -0.0017(4) 0.6197(4) 0.9019(3) 0.056(3) Uiso 0.5 1 d G . P A -1
H1F H -0.0017 0.6731 0.8611 0.067 Uiso 0.5 1 calc R . P A -1
C1G C 0.0792(4) 0.5396(4) 0.8960(2) 0.0558(16) Uiso 0.5 1 d G . P A -1
H1G H 0.1333 0.5394 0.8512 0.067 Uiso 0.5 1 calc R . P A -1
C1A C 1.0572(2) 0.6730(2) 0.54832(15) 0.0400(6) Uani 1 1 d . . . . .
C1I C 1.0543(3) 0.7802(3) 0.55519(18) 0.0508(7) Uani 1 1 d . . . . .
H1I H 1.0325 0.8311 0.5185 0.061 Uiso 1 1 calc R . . . .
C1J C 1.0839(3) 0.8068(3) 0.61638(19) 0.0504(7) Uani 1 1 d . . . . .
H1J H 1.0837 0.8760 0.6204 0.060 Uiso 1 1 calc R . . . .
C1K C 1.1141(3) 0.7318(3) 0.6721(2) 0.0538(8) Uani 1 1 d . . . . .
H1K H 1.1328 0.7507 0.7137 0.065 Uiso 1 1 calc R . . . .
C1L C 1.0891(2) 0.6032(2) 0.60451(17) 0.0463(7) Uani 1 1 d . . . . .
H1L H 1.0926 0.5337 0.6005 0.056 Uiso 1 1 calc R . . . .
C1M C 1.1165(3) 0.6285(3) 0.66621(19) 0.0511(7) Uani 1 1 d . . . . .
H1M H 1.1364 0.5775 0.7036 0.061 Uiso 1 1 calc R . . . .
C1N C 1.0305(3) 0.6449(4) 0.4804(2) 0.0724(10) Uani 1 1 d . . . . .
H1NA H 0.9603 0.6131 0.4948 0.109 Uiso 1 1 calc GR . . . .
H1NB H 1.0874 0.5975 0.4590 0.109 Uiso 1 1 calc GR . . . .
H1NC H 1.0264 0.7060 0.4434 0.109 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 P1 2.2207(6) . ?
Ni1 C1 1.880(2) . ?
Ni1 C6 2.166(2) . ?
Ni1 C5 2.095(2) . ?
Ni1 C7 2.160(2) . ?
Ni1 C4 2.143(2) . ?
Ni1 C8 2.198(2) . ?
Ni2 P2 2.2178(6) . ?
Ni2 C32 2.181(2) . ?
Ni2 C27 1.892(2) . ?
Ni2 C30 2.114(2) . ?
Ni2 C31 2.111(2) . ?
Ni2 C33 2.169(2) . ?
Ni2 C34 2.197(2) . ?
P2 P3 2.2327(8) . ?
P2 P4 2.2068(8) . ?
P1 P3 2.2239(7) . ?
P1 P4 2.2233(7) . ?
P3 P4 2.1681(8) . ?
N2 C18 1.440(3) . ?
N2 C1 1.369(3) . ?
N2 C3 1.391(3) . ?
N3 C35 1.438(3) . ?
N3 C27 1.370(3) . ?
N3 C28 1.384(3) . ?
N1 C1 1.371(3) . ?
N1 C9 1.435(3) . ?
N1 C2 1.390(3) . ?
N4 C27 1.365(3) . ?
N4 C44 1.440(3) . ?
N4 C29 1.390(3) . ?
C35 C40 1.394(3) . ?
C35 C36 1.392(3) . ?
C40 C39 1.394(3) . ?
C40 C43 1.506(3) . ?
C32 H32 0.9300 . ?
C32 C31 1.407(3) . ?
C32 C33 1.422(3) . ?
C18 C23 1.400(3) . ?
C18 C19 1.394(3) . ?
C23 C22 1.395(3) . ?
C23 C26 1.498(3) . ?
C19 C20 1.394(3) . ?
C19 C24 1.508(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.441(3) . ?
C30 C34 1.403(3) . ?
C31 H31 0.9300 . ?
C9 C10 1.395(3) . ?
C9 C14 1.395(3) . ?
C10 C11 1.387(3) . ?
C10 C15 1.503(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.388(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.417(3) . ?
C38 C39 1.393(3) . ?
C38 C37 1.391(3) . ?
C38 C42 1.511(3) . ?
C34 H34 0.9300 . ?
C44 C49 1.402(3) . ?
C44 C45 1.391(3) . ?
C14 C13 1.390(3) . ?
C14 C17 1.510(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.337(3) . ?
C13 H13 0.9300 . ?
C13 C12 1.386(3) . ?
C49 C52 1.503(3) . ?
C49 C48 1.391(3) . ?
C39 H39 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.391(3) . ?
C45 C46 1.391(3) . ?
C45 C50 1.512(3) . ?
C21 C25 1.513(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.392(3) . ?
C3 H3 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.338(3) . ?
C12 C16 1.504(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C28 H28 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C6 H6 0.9300 . ?
C6 C5 1.405(4) . ?
C6 C7 1.418(4) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C47 C48 1.388(3) . ?
C47 C46 1.390(3) . ?
C47 C51 1.505(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C4 1.430(4) . ?
C48 H48 0.9300 . ?
C36 C37 1.393(3) . ?
C36 C41 1.504(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C46 H46 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.414(4) . ?
C4 H4 0.9300 . ?
C4 C8 1.390(4) . ?
C37 H37 0.9300 . ?
C8 H8 0.9300 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C1B H1BA 0.9600 . ?
C1B H1BB 0.9600 . ?
C1B H1BC 0.9600 . ?
C1B C1C 1.484(10) . ?
C1H H1H 0.9300 . ?
C1H C1C 1.3900 . ?
C1H C1G 1.3900 . ?
C1C C1D 1.3900 . ?
C1D H1D 0.9300 . ?
C1D C1E 1.3900 . ?
C1E H1E 0.9300 . ?
C1E C1F 1.3900 . ?
C1F H1F 0.9300 . ?
C1F C1G 1.3900 . ?
C1G H1G 0.9300 . ?
C1A C1I 1.440(4) . ?
C1A C1L 1.359(4) . ?
C1A C1N 1.479(5) . ?
C1I H1I 0.9300 . ?
C1I C1J 1.373(5) . ?
C1J H1J 0.9300 . ?
C1J C1K 1.381(5) . ?
C1K H1K 0.9300 . ?
C1K C1M 1.384(5) . ?
C1L H1L 0.9300 . ?
C1L C1M 1.361(5) . ?
C1M H1M 0.9300 . ?
C1N H1NA 0.9600 . ?
C1N H1NB 0.9600 . ?
C1N H1NC 0.9600 . ?

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
C1 Ni1 P1 91.68(6) . . ?
C1 Ni1 C6 124.64(9) . . ?
C1 Ni1 C5 163.09(9) . . ?
C1 Ni1 C7 102.21(9) . . ?
C1 Ni1 C4 145.58(9) . . ?
C1 Ni1 C8 112.13(9) . . ?
C6 Ni1 P1 127.58(7) . . ?
C6 Ni1 C8 63.76(10) . . ?
C5 Ni1 P1 100.95(6) . . ?
C5 Ni1 C6 38.46(9) . . ?
C5 Ni1 C7 64.25(9) . . ?
C5 Ni1 C4 39.43(10) . . ?
C5 Ni1 C8 64.13(9) . . ?
C7 Ni1 P1 164.82(7) . . ?
C7 Ni1 C6 38.26(10) . . ?
C7 Ni1 C8 37.87(11) . . ?
C4 Ni1 P1 107.70(7) . . ?
C4 Ni1 C6 64.57(10) . . ?
C4 Ni1 C7 63.56(10) . . ?
C4 Ni1 C8 37.32(9) . . ?
C8 Ni1 P1 140.57(8) . . ?
C32 Ni2 P2 133.02(6) . . ?
C32 Ni2 C34 63.79(8) . . ?
C27 Ni2 P2 90.23(6) . . ?
C27 Ni2 C32 117.56(8) . . ?
C27 Ni2 C30 160.47(9) . . ?
C27 Ni2 C31 152.40(9) . . ?
C27 Ni2 C33 104.98(8) . . ?
C27 Ni2 C34 123.63(8) . . ?
C30 Ni2 P2 101.50(6) . . ?
C30 Ni2 C32 64.83(8) . . ?
C30 Ni2 C33 64.07(8) . . ?
C30 Ni2 C34 37.94(9) . . ?
C31 Ni2 P2 101.77(6) . . ?
C31 Ni2 C32 38.23(8) . . ?
C31 Ni2 C30 39.87(9) . . ?
C31 Ni2 C33 64.28(8) . . ?
C31 Ni2 C34 64.64(8) . . ?
C33 Ni2 P2 164.77(6) . . ?
C33 Ni2 C32 38.16(8) . . ?
C33 Ni2 C34 37.88(8) . . ?
C34 Ni2 P2 132.21(6) . . ?
Ni2 P2 P3 109.46(3) . . ?
P4 P2 Ni2 103.64(3) . . ?
P4 P2 P3 58.46(2) . . ?
Ni1 P1 P3 105.19(3) . . ?
Ni1 P1 P4 108.89(3) . . ?
P4 P1 P3 58.36(2) . . ?
P1 P3 P2 82.17(3) . . ?
P4 P3 P2 60.17(2) . . ?
P4 P3 P1 60.81(2) . . ?
P2 P4 P1 82.77(3) . . ?
P3 P4 P2 61.37(2) . . ?
P3 P4 P1 60.84(2) . . ?
C1 N2 C18 126.78(16) . . ?
C1 N2 C3 111.65(17) . . ?
C3 N2 C18 121.56(17) . . ?
C27 N3 C35 124.52(17) . . ?
C27 N3 C28 111.51(18) . . ?
C28 N3 C35 123.27(17) . . ?
C1 N1 C9 126.39(17) . . ?
C1 N1 C2 111.37(17) . . ?
C2 N1 C9 122.19(17) . . ?
C27 N4 C44 125.95(17) . . ?
C27 N4 C29 111.49(18) . . ?
C29 N4 C44 122.42(18) . . ?
C40 C35 N3 117.65(19) . . ?
C36 C35 N3 119.80(19) . . ?
C36 C35 C40 122.6(2) . . ?
C35 C40 C39 117.38(19) . . ?
C35 C40 C43 121.11(19) . . ?
C39 C40 C43 121.50(19) . . ?
Ni2 C32 H32 126.5 . . ?
C31 C32 Ni2 68.17(12) . . ?
C31 C32 H32 126.4 . . ?
C31 C32 C33 107.21(18) . . ?
C33 C32 Ni2 70.46(11) . . ?
C33 C32 H32 126.4 . . ?
C23 C18 N2 118.58(18) . . ?
C19 C18 N2 119.02(18) . . ?
C19 C18 C23 122.13(19) . . ?
N2 C1 Ni1 129.89(15) . . ?
N2 C1 N1 103.12(16) . . ?
N1 C1 Ni1 126.75(15) . . ?
C18 C23 C26 120.99(19) . . ?
C22 C23 C18 117.7(2) . . ?
C22 C23 C26 121.2(2) . . ?
N3 C27 Ni2 126.08(15) . . ?
N4 C27 Ni2 130.64(15) . . ?
N4 C27 N3 103.23(17) . . ?
C18 C19 C20 117.7(2) . . ?
C18 C19 C24 121.75(19) . . ?
C20 C19 C24 120.52(19) . . ?
Ni2 C30 H30 121.7 . . ?
C31 C30 Ni2 69.92(12) . . ?
C31 C30 H30 125.9 . . ?
C34 C30 Ni2 74.22(12) . . ?
C34 C30 H30 125.9 . . ?
C34 C30 C31 108.21(19) . . ?
Ni2 C31 H31 121.9 . . ?
C32 C31 Ni2 73.60(12) . . ?
C32 C31 C30 107.95(18) . . ?
C32 C31 H31 126.0 . . ?
C30 C31 Ni2 70.20(12) . . ?
C30 C31 H31 126.0 . . ?
C10 C9 N1 119.68(19) . . ?
C10 C9 C14 122.0(2) . . ?
C14 C9 N1 118.32(19) . . ?
C9 C10 C15 121.0(2) . . ?
C11 C10 C9 117.6(2) . . ?
C11 C10 C15 121.4(2) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 C19 122.1(2) . . ?
C21 C20 H20 118.9 . . ?
Ni2 C33 H33 122.7 . . ?
C32 C33 Ni2 71.38(11) . . ?
C32 C33 H33 125.5 . . ?
C34 C33 Ni2 72.12(11) . . ?
C34 C33 C32 109.09(19) . . ?
C34 C33 H33 125.5 . . ?
C39 C38 C42 120.7(2) . . ?
C37 C38 C39 118.4(2) . . ?
C37 C38 C42 120.8(2) . . ?
Ni2 C34 H34 127.4 . . ?
C30 C34 Ni2 67.85(12) . . ?
C30 C34 C33 107.34(19) . . ?
C30 C34 H34 126.3 . . ?
C33 C34 Ni2 70.00(11) . . ?
C33 C34 H34 126.3 . . ?
C49 C44 N4 118.06(18) . . ?
C45 C44 N4 119.64(19) . . ?
C45 C44 C49 122.3(2) . . ?
C9 C14 C17 121.3(2) . . ?
C13 C14 C9 117.8(2) . . ?
C13 C14 C17 120.8(2) . . ?
N1 C2 H2 126.4 . . ?
C3 C2 N1 107.13(19) . . ?
C3 C2 H2 126.4 . . ?
C14 C13 H13 118.9 . . ?
C12 C13 C14 122.3(2) . . ?
C12 C13 H13 118.9 . . ?
C44 C49 C52 121.5(2) . . ?
C48 C49 C44 117.5(2) . . ?
C48 C49 C52 121.0(2) . . ?
C40 C39 H39 119.0 . . ?
C38 C39 C40 122.0(2) . . ?
C38 C39 H39 119.0 . . ?
C23 C22 H22 119.1 . . ?
C21 C22 C23 121.9(2) . . ?
C21 C22 H22 119.1 . . ?
C44 C45 C46 117.8(2) . . ?
C44 C45 C50 122.6(2) . . ?
C46 C45 C50 119.6(2) . . ?
C20 C21 C22 118.4(2) . . ?
C20 C21 C25 120.8(2) . . ?
C22 C21 C25 120.8(2) . . ?
C10 C11 H11 118.8 . . ?
C10 C11 C12 122.5(2) . . ?
C12 C11 H11 118.8 . . ?
N2 C3 H3 126.6 . . ?
C2 C3 N2 106.72(19) . . ?
C2 C3 H3 126.6 . . ?
N4 C29 H29 126.6 . . ?
C28 C29 N4 106.78(19) . . ?
C28 C29 H29 126.6 . . ?
C13 C12 C11 117.8(2) . . ?
C13 C12 C16 120.8(2) . . ?
C11 C12 C16 121.4(2) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C28 H28 126.5 . . ?
C29 C28 N3 106.99(19) . . ?
C29 C28 H28 126.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Ni1 C6 H6 126.2 . . ?
C5 C6 Ni1 68.02(13) . . ?
C5 C6 H6 126.7 . . ?
C5 C6 C7 106.6(2) . . ?
C7 C6 Ni1 70.63(13) . . ?
C7 C6 H6 126.7 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C48 C47 C46 118.5(2) . . ?
C48 C47 C51 121.0(2) . . ?
C46 C47 C51 120.5(2) . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Ni1 C5 H5 120.4 . . ?
C6 C5 Ni1 73.51(13) . . ?
C6 C5 H5 125.7 . . ?
C6 C5 C4 108.5(2) . . ?
C4 C5 Ni1 72.13(12) . . ?
C4 C5 H5 125.7 . . ?
C49 C48 H48 119.0 . . ?
C47 C48 C49 122.0(2) . . ?
C47 C48 H48 119.0 . . ?
C35 C36 C37 117.9(2) . . ?
C35 C36 C41 120.4(2) . . ?
C37 C36 C41 121.7(2) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C45 C46 H46 119.1 . . ?
C47 C46 C45 121.9(2) . . ?
C47 C46 H46 119.1 . . ?
Ni1 C7 H7 122.5 . . ?
C6 C7 Ni1 71.11(13) . . ?
C6 C7 H7 125.5 . . ?
C8 C7 Ni1 72.53(14) . . ?
C8 C7 C6 109.0(2) . . ?
C8 C7 H7 125.5 . . ?
Ni1 C4 H4 123.6 . . ?
C5 C4 Ni1 68.45(12) . . ?
C5 C4 H4 126.0 . . ?
C8 C4 Ni1 73.47(13) . . ?
C8 C4 C5 107.9(2) . . ?
C8 C4 H4 126.0 . . ?
C38 C37 C36 121.6(2) . . ?
C38 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
Ni1 C8 H8 126.7 . . ?
C7 C8 Ni1 69.60(13) . . ?
C7 C8 H8 126.1 . . ?
C4 C8 Ni1 69.21(13) . . ?
C4 C8 C7 107.8(2) . . ?
C4 C8 H8 126.1 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
C47 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C1C C1B H1BA 109.5 . . ?
C1C C1B H1BB 109.5 . . ?
C1C C1B H1BC 109.5 . . ?
C1C C1H H1H 120.0 . . ?
C1C C1H C1G 120.0 . . ?
C1G C1H H1H 120.0 . . ?
C1H C1C C1B 117.3(6) . . ?
C1H C1C C1D 120.0 . . ?
C1D C1C C1B 122.6(6) . . ?
C1C C1D H1D 120.0 . . ?
C1E C1D C1C 120.0 . . ?
C1E C1D H1D 120.0 . . ?
C1D C1E H1E 120.0 . . ?
C1D C1E C1F 120.0 . . ?
C1F C1E H1E 120.0 . . ?
C1E C1F H1F 120.0 . . ?
C1G C1F C1E 120.0 . . ?
C1G C1F H1F 120.0 . . ?
C1H C1G H1G 120.0 . . ?
C1F C1G C1H 120.0 . . ?
C1F C1G H1G 120.0 . . ?
C1I C1A C1N 119.3(3) . . ?
C1L C1A C1I 116.8(3) . . ?
C1L C1A C1N 123.8(3) . . ?
C1A C1I H1I 120.3 . . ?
C1J C1I C1A 119.5(3) . . ?
C1J C1I H1I 120.3 . . ?
C1I C1J H1J 119.6 . . ?
C1I C1J C1K 120.7(3) . . ?
C1K C1J H1J 119.6 . . ?
C1J C1K H1K 119.9 . . ?
C1J C1K C1M 120.2(3) . . ?
C1M C1K H1K 119.9 . . ?
C1A C1L H1L 117.9 . . ?
C1A C1L C1M 124.2(3) . . ?
C1M C1L H1L 117.9 . . ?
C1K C1M H1M 120.7 . . ?
C1L C1M C1K 118.5(3) . . ?
C1L C1M H1M 120.7 . . ?
C1A C1N H1NA 109.5 . . ?
C1A C1N H1NB 109.5 . . ?
C1A C1N H1NC 109.5 . . ?
H1NA C1N H1NB 109.5 . . ?
H1NA C1N H1NC 109.5 . . ?
H1NB C1N H1NC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 C6 C5 C4 -64.09(15) . . . . ?
Ni1 C6 C7 C8 63.07(16) . . . . ?
Ni1 C5 C4 C8 -63.31(16) . . . . ?
Ni1 C7 C8 C4 58.85(16) . . . . ?
Ni1 C4 C8 C7 -59.09(16) . . . . ?
Ni2 C32 C31 C30 -62.19(14) . . . . ?
Ni2 C32 C33 C34 62.64(14) . . . . ?
Ni2 C30 C31 C32 64.39(14) . . . . ?
Ni2 C30 C34 C33 -59.07(15) . . . . ?
Ni2 C33 C34 C30 57.72(14) . . . . ?
P2 Ni2 C27 N3 -121.90(16) . . . . ?
P2 Ni2 C27 N4 55.32(18) . . . . ?
P1 Ni1 C1 N2 -62.35(18) . . . . ?
P1 Ni1 C1 N1 124.24(17) . . . . ?
N2 C18 C23 C22 -176.77(18) . . . . ?
N2 C18 C23 C26 0.2(3) . . . . ?
N2 C18 C19 C20 177.04(17) . . . . ?
N2 C18 C19 C24 -0.8(3) . . . . ?
N3 C35 C40 C39 177.53(18) . . . . ?
N3 C35 C40 C43 -1.7(3) . . . . ?
N3 C35 C36 C37 -178.01(19) . . . . ?
N3 C35 C36 C41 1.4(3) . . . . ?
N1 C9 C10 C11 179.99(18) . . . . ?
N1 C9 C10 C15 -1.1(3) . . . . ?
N1 C9 C14 C13 178.52(18) . . . . ?
N1 C9 C14 C17 -1.4(3) . . . . ?
N1 C2 C3 N2 0.1(3) . . . . ?
N4 C44 C49 C52 3.0(3) . . . . ?
N4 C44 C49 C48 -179.08(19) . . . . ?
N4 C44 C45 C46 179.36(19) . . . . ?
N4 C44 C45 C50 0.0(3) . . . . ?
N4 C29 C28 N3 -0.1(2) . . . . ?
C35 N3 C27 Ni2 -12.0(3) . . . . ?
C35 N3 C27 N4 170.20(18) . . . . ?
C35 N3 C28 C29 -170.43(19) . . . . ?
C35 C40 C39 C38 1.1(3) . . . . ?
C35 C36 C37 C38 0.0(3) . . . . ?
C40 C35 C36 C37 2.1(3) . . . . ?
C40 C35 C36 C41 -178.5(2) . . . . ?
C32 Ni2 C27 N3 18.6(2) . . . . ?
C32 Ni2 C27 N4 -164.18(17) . . . . ?
C32 C33 C34 Ni2 -62.17(14) . . . . ?
C32 C33 C34 C30 -4.5(2) . . . . ?
C18 N2 C1 Ni1 5.2(3) . . . . ?
C18 N2 C1 N1 179.78(18) . . . . ?
C18 N2 C3 C2 -179.5(2) . . . . ?
C18 C23 C22 C21 0.8(3) . . . . ?
C18 C19 C20 C21 -1.4(3) . . . . ?
C1 N2 C18 C23 -81.8(3) . . . . ?
C1 N2 C18 C19 104.0(2) . . . . ?
C1 N2 C3 C2 -0.9(3) . . . . ?
C1 N1 C9 C10 -77.1(3) . . . . ?
C1 N1 C9 C14 104.4(2) . . . . ?
C1 N1 C2 C3 0.6(3) . . . . ?
C23 C18 C19 C20 3.1(3) . . . . ?
C23 C18 C19 C24 -174.77(19) . . . . ?
C23 C22 C21 C20 0.9(3) . . . . ?
C23 C22 C21 C25 179.9(2) . . . . ?
C27 N3 C35 C40 -90.5(2) . . . . ?
C27 N3 C35 C36 89.6(3) . . . . ?
C27 N3 C28 C29 0.3(2) . . . . ?
C27 N4 C44 C49 70.0(3) . . . . ?
C27 N4 C44 C45 -112.0(2) . . . . ?
C27 N4 C29 C28 -0.2(3) . . . . ?
C19 C18 C23 C22 -2.8(3) . . . . ?
C19 C18 C23 C26 174.20(19) . . . . ?
C19 C20 C21 C22 -0.6(3) . . . . ?
C19 C20 C21 C25 -179.6(2) . . . . ?
C30 Ni2 C27 N3 110.7(3) . . . . ?
C30 Ni2 C27 N4 -72.1(3) . . . . ?
C31 Ni2 C27 N3 -5.3(3) . . . . ?
C31 Ni2 C27 N4 171.94(16) . . . . ?
C31 C32 C33 Ni2 -58.47(14) . . . . ?
C31 C32 C33 C34 4.2(2) . . . . ?
C31 C30 C34 Ni2 62.06(14) . . . . ?
C31 C30 C34 C33 3.0(2) . . . . ?
C9 N1 C1 Ni1 -3.8(3) . . . . ?
C9 N1 C1 N2 -178.64(18) . . . . ?
C9 N1 C2 C3 178.3(2) . . . . ?
C9 C10 C11 C12 2.2(3) . . . . ?
C9 C14 C13 C12 1.0(3) . . . . ?
C10 C9 C14 C13 0.0(3) . . . . ?
C10 C9 C14 C17 -179.9(2) . . . . ?
C10 C11 C12 C13 -1.3(3) . . . . ?
C10 C11 C12 C16 177.0(2) . . . . ?
C33 Ni2 C27 N3 57.49(18) . . . . ?
C33 Ni2 C27 N4 -125.29(18) . . . . ?
C33 C32 C31 Ni2 59.92(14) . . . . ?
C33 C32 C31 C30 -2.3(2) . . . . ?
C34 Ni2 C27 N3 94.05(18) . . . . ?
C34 Ni2 C27 N4 -88.7(2) . . . . ?
C34 C30 C31 Ni2 -64.84(15) . . . . ?
C34 C30 C31 C32 -0.4(2) . . . . ?
C44 N4 C27 Ni2 6.8(3) . . . . ?
C44 N4 C27 N3 -175.51(18) . . . . ?
C44 N4 C29 C28 175.84(19) . . . . ?
C44 C49 C48 C47 -0.9(3) . . . . ?
C44 C45 C46 C47 0.4(3) . . . . ?
C14 C9 C10 C11 -1.5(3) . . . . ?
C14 C9 C10 C15 177.4(2) . . . . ?
C14 C13 C12 C11 -0.3(3) . . . . ?
C14 C13 C12 C16 -178.7(2) . . . . ?
C2 N1 C1 Ni1 173.72(16) . . . . ?
C2 N1 C1 N2 -1.1(2) . . . . ?
C2 N1 C9 C10 105.6(2) . . . . ?
C2 N1 C9 C14 -72.9(3) . . . . ?
C49 C44 C45 C46 -2.7(3) . . . . ?
C49 C44 C45 C50 177.9(2) . . . . ?
C39 C38 C37 C36 -1.4(3) . . . . ?
C45 C44 C49 C52 -174.9(2) . . . . ?
C45 C44 C49 C48 2.9(3) . . . . ?
C3 N2 C18 C23 96.6(2) . . . . ?
C3 N2 C18 C19 -77.5(3) . . . . ?
C3 N2 C1 Ni1 -173.39(16) . . . . ?
C3 N2 C1 N1 1.2(2) . . . . ?
C29 N4 C27 Ni2 -177.33(16) . . . . ?
C29 N4 C27 N3 0.4(2) . . . . ?
C29 N4 C44 C49 -105.4(2) . . . . ?
C29 N4 C44 C45 72.6(3) . . . . ?
C26 C23 C22 C21 -176.2(2) . . . . ?
C28 N3 C35 C40 79.0(3) . . . . ?
C28 N3 C35 C36 -100.9(3) . . . . ?
C28 N3 C27 Ni2 177.43(15) . . . . ?
C28 N3 C27 N4 -0.4(2) . . . . ?
C43 C40 C39 C38 -179.7(2) . . . . ?
C6 Ni1 C1 N2 77.3(2) . . . . ?
C6 Ni1 C1 N1 -96.1(2) . . . . ?
C6 C5 C4 Ni1 65.00(15) . . . . ?
C6 C5 C4 C8 1.7(3) . . . . ?
C6 C7 C8 Ni1 -62.17(16) . . . . ?
C6 C7 C8 C4 -3.3(3) . . . . ?
C52 C49 C48 C47 177.0(2) . . . . ?
C17 C14 C13 C12 -179.1(2) . . . . ?
C5 Ni1 C1 N2 76.3(4) . . . . ?
C5 Ni1 C1 N1 -97.2(3) . . . . ?
C5 C6 C7 Ni1 -58.76(15) . . . . ?
C5 C6 C7 C8 4.3(3) . . . . ?
C5 C4 C8 Ni1 60.09(15) . . . . ?
C5 C4 C8 C7 1.0(3) . . . . ?
C48 C47 C46 C45 1.5(3) . . . . ?
C36 C35 C40 C39 -2.6(3) . . . . ?
C36 C35 C40 C43 178.2(2) . . . . ?
C24 C19 C20 C21 176.5(2) . . . . ?
C46 C47 C48 C49 -1.3(3) . . . . ?
C7 Ni1 C1 N2 111.5(2) . . . . ?
C7 Ni1 C1 N1 -61.9(2) . . . . ?
C7 C6 C5 Ni1 60.43(16) . . . . ?
C7 C6 C5 C4 -3.7(2) . . . . ?
C4 Ni1 C1 N2 172.13(17) . . . . ?
C4 Ni1 C1 N1 -1.3(3) . . . . ?
C37 C38 C39 C40 0.8(3) . . . . ?
C8 Ni1 C1 N2 149.86(19) . . . . ?
C8 Ni1 C1 N1 -23.5(2) . . . . ?
C50 C45 C46 C47 179.8(2) . . . . ?
C15 C10 C11 C12 -176.8(2) . . . . ?
C41 C36 C37 C38 -179.5(2) . . . . ?
C42 C38 C39 C40 -178.7(2) . . . . ?
C42 C38 C37 C36 178.2(2) . . . . ?
C51 C47 C48 C49 179.3(2) . . . . ?
C51 C47 C46 C45 -179.1(2) . . . . ?
C1B C1C C1D C1E -179.2(10) . . . . ?
C1H C1C C1D C1E 0.0 . . . . ?
C1C C1H C1G C1F 0.0 . . . . ?
C1C C1D C1E C1F 0.0 . . . . ?
C1D C1E C1F C1G 0.0 . . . . ?
C1E C1F C1G C1H 0.0 . . . . ?
C1G C1H C1C C1B 179.2(9) . . . . ?
C1G C1H C1C C1D 0.0 . . . . ?
C1A C1I C1J C1K -1.4(4) . . . . ?
C1A C1L C1M C1K -1.3(5) . . . . ?
C1I C1A C1L C1M 1.0(4) . . . . ?
C1I C1J C1K C1M 1.1(5) . . . . ?
C1J C1K C1M C1L 0.3(5) . . . . ?
C1L C1A C1I C1J 0.4(4) . . . . ?
C1N C1A C1I C1J -177.0(3) . . . . ?
C1N C1A C1L C1M 178.3(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4 1 -8 0.0759 4.0000 1.0000 -8.0000 0.3151 0.9061 0.1764
-1 8 -1 0.1098 -1.0000 8.0000 -1.0000 0.0403 0.0022 0.9810
-4 6 5 0.1089 -4.0000 6.0000 5.0000 -0.2224 -0.6742 0.7024
-3 -1 9 0.1065 -3.0000 -1.0000 9.0000 -0.1869 -0.9290 -0.2215
3 7 9 0.1637 3.0000 7.0000 9.0000 0.6414 -0.5870 0.5636
-5 -2 -11 0.1161 -5.0000 -2.0000 -11.0000 -0.7925 0.6198 0.1115
-2 -8 -5 0.1742 -2.0000 -8.0000 -5.0000 -0.4796 0.3166 -0.7857
1 -8 0 0.1727 1.0000 -8.0000 -0.0000 -0.0585 0.0812 -0.9610
-3 7 -4 0.0871 -3.0000 7.0000 -4.0000 -0.2554 0.1339 0.9742
-5 1 -10 0.1049 -5.0000 1.0000 -10.0000 -0.7111 0.5287 0.4424
7 -1 8 0.0631 7.0000 -1.0000 8.0000 0.8946 -0.2411 -0.4527
-7 -3 -9 0.1049 -7.0000 -3.0000 -9.0000 -0.9971 0.3348 0.0047
5 -6 2 0.1277 5.0000 -6.0000 2.0000 0.4600 0.1511 -0.8674
-8 -3 -2 0.0610 -8.0000 -3.0000 -2.0000 -0.9794 -0.3092 -0.1101
-4 7 -2 0.0743 -4.0000 7.0000 -2.0000 -0.3290 -0.0932 0.9593
-6 4 3 0.0755 -6.0000 4.0000 3.0000 -0.5209 -0.6232 0.5586
-3 2 10 0.0937 -3.0000 2.0000 10.0000 -0.1055 -1.0202 0.1094
3 -1 11 0.0743 3.0000 -1.0000 11.0000 0.5094 -0.7330 -0.4122
6 -5 -1 0.1205 6.0000 -5.0000 -1.0000 0.5363 0.4591 -0.7156
7 1 -2 0.0853 7.0000 1.0000 -2.0000 0.7544 0.5874 -0.0188

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# 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_ap
_database_code_depnum_ccdc_archive 'CCDC 1446072'
_audit_update_record             
;
2016-01-07 deposited with the CCDC.
2016-04-11 downloaded from the CCDC.
;
_audit_creation_date             2016-01-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            '[CpNi(IMes)]2(P4SCNPh)](tol)2.5'
_chemical_name_systematic        2a
_chemical_formula_moiety         'C59 H63 N5 Ni2 P4 S, 2.5(C7 H8)'
_chemical_formula_sum            'C76.50 H83 N5 Ni2 P4 S'
_chemical_formula_weight         1345.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C153 H164 N10 Ni4 P8 S2'
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.6251(4)
_cell_length_b                   14.0607(3)
_cell_length_c                   19.7007(5)
_cell_angle_alpha                99.8667(19)
_cell_angle_beta                 99.819(2)
_cell_angle_gamma                98.0922(19)
_cell_volume                     3607.32(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23012
_cell_measurement_temperature    122.8(7)
_cell_measurement_theta_max      66.5030
_cell_measurement_theta_min      4.2060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.096
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1418
_exptl_crystal_size_max          0.2672
_exptl_crystal_size_mid          0.1865
_exptl_crystal_size_min          0.1779
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            65571
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.623
_diffrn_reflns_theta_min         3.672
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -28.00   68.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       41.2837  -38.0000   30.0000 96

#__ type_ start__ end____ width___ exp.time_
  2 omega   15.00  112.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       41.2837   38.0000 -150.0000 97

#__ type_ start__ end____ width___ exp.time_
  3 omega   -2.00   94.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       41.2837 -125.0000  -30.0000 96

#__ type_ start__ end____ width___ exp.time_
  4 omega   72.00  132.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000  147.0671 60

#__ type_ start__ end____ width___ exp.time_
  5 omega   91.00  130.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -90.0000 -142.5284 39

#__ type_ start__ end____ width___ exp.time_
  6 omega   49.00   79.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000   18.9323 30

#__ type_ start__ end____ width___ exp.time_
  7 omega   48.00   84.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -90.0000 -142.5284 36

#__ type_ start__ end____ width___ exp.time_
  8 omega   40.00   67.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -91.0000   95.6151 27

#__ type_ start__ end____ width___ exp.time_
  9 omega   76.00  105.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -91.0000   95.6151 29

#__ type_ start__ end____ width___ exp.time_
 10 omega   35.00  123.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000  150.0000 88

#__ type_ start__ end____ width___ exp.time_
 11 omega  135.00  177.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   15.0000  150.0000 42

#__ type_ start__ end____ width___ exp.time_
 12 omega   26.00   63.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000   90.0000 37

#__ type_ start__ end____ width___ exp.time_
 13 omega   57.00   94.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000   90.0000 37

#__ type_ start__ end____ width___ exp.time_
 14 omega   38.00   66.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000 -120.0000 28

#__ type_ start__ end____ width___ exp.time_
 15 omega  143.00  168.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   30.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 16 omega   11.00   63.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000 -150.0000 52

#__ type_ start__ end____ width___ exp.time_
 17 omega   24.00   51.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
 18 omega   27.00   77.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000 -150.0000 50

#__ type_ start__ end____ width___ exp.time_
 19 omega   99.00  124.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 20 omega   32.00   97.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -15.0000  150.0000 65

#__ type_ start__ end____ width___ exp.time_
 21 omega  112.00  152.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -15.0000  150.0000 40

#__ type_ start__ end____ width___ exp.time_
 22 omega   39.00   66.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
 23 omega   21.00   54.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000   90.0000 33

#__ type_ start__ end____ width___ exp.time_
 24 omega   14.00   76.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000  -60.0000 62

#__ type_ start__ end____ width___ exp.time_
 25 omega   66.00  141.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   30.0000   30.0000 75

#__ type_ start__ end____ width___ exp.time_
 26 omega   11.00   64.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -95.0000  120.0000 53

#__ type_ start__ end____ width___ exp.time_
 27 omega   87.00  122.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000   18.9323 35

#__ type_ start__ end____ width___ exp.time_
 28 omega   39.00   90.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000   30.0000 51

#__ type_ start__ end____ width___ exp.time_
 29 omega   77.00  104.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
 30 omega  136.00  163.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
 31 omega    8.00   43.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -90.0000 -142.5284 35

#__ type_ start__ end____ width___ exp.time_
 32 omega   74.00  163.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  125.0000  -90.0000 89

#__ type_ start__ end____ width___ exp.time_
 33 omega  113.00  166.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  125.0000  -60.0000 53

#__ type_ start__ end____ width___ exp.time_
 34 omega   24.00   56.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000    0.0000 32

#__ type_ start__ end____ width___ exp.time_
 35 omega   90.00  122.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000  -77.5590 32

#__ type_ start__ end____ width___ exp.time_
 36 omega   70.00  124.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000   30.0000 54

#__ type_ start__ end____ width___ exp.time_
 37 omega   29.00   78.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000  -77.5590 49

#__ type_ start__ end____ width___ exp.time_
 38 omega    8.00  120.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       41.2837   77.0000  150.0000 112

#__ type_ start__ end____ width___ exp.time_
 39 omega  -35.00   68.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       41.2837  -38.0000  120.0000 103

#__ type_ start__ end____ width___ exp.time_
 40 omega    8.00  120.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       41.2837   77.0000  -30.0000 112

#__ type_ start__ end____ width___ exp.time_
 41 omega    8.00  120.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       41.2837   77.0000 -120.0000 112

#__ type_ start__ end____ width___ exp.time_
 42 omega   12.00  115.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       41.2837   57.0000   90.0000 103

#__ type_ start__ end____ width___ exp.time_
 43 omega   60.00  172.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  150.0000 112

#__ type_ start__ end____ width___ exp.time_
 44 omega   60.00  172.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  -30.0000 112

#__ type_ start__ end____ width___ exp.time_
 45 omega   66.00  168.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000 -120.0000 102

#__ type_ start__ end____ width___ exp.time_
 46 omega   60.00  172.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000 -180.0000 112

#__ type_ start__ end____ width___ exp.time_
 47 omega   60.00  172.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000   90.0000 112

#__ type_ start__ end____ width___ exp.time_
 48 omega   60.00  172.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000   30.0000 112

#__ type_ start__ end____ width___ exp.time_
 49 omega   60.00  101.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000 -120.0000 41

#__ type_ start__ end____ width___ exp.time_
 50 omega   63.00   96.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000  -60.0000 33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0018316000
_diffrn_orient_matrix_UB_12      -0.1043146000
_diffrn_orient_matrix_UB_13      -0.0406382000
_diffrn_orient_matrix_UB_21      -0.0820905000
_diffrn_orient_matrix_UB_22      0.0151485000
_diffrn_orient_matrix_UB_23      -0.0594366000
_diffrn_orient_matrix_UB_31      0.0827140000
_diffrn_orient_matrix_UB_32      0.0405949000
_diffrn_orient_matrix_UB_33      -0.0371097000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10852
_reflns_number_total             12645
_reflns_odcompleteness_completeness 97.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         1.493
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         12645
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0753
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1251P)²+7.6586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2095
_refine_ls_wR_factor_ref         0.2185
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C69-C74 \\sim C73-C74
 with sigma of 0.02
 C74-C68 \\sim C74A-C68A
 with sigma of 0.02
 C69A-C74A \\sim C73A-C74A
 with sigma of 0.02
 C76-C81 \\sim C78-C81
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(C74) = Uiso(C74A)
Uiso(C68) = Uiso(C68A)
Uiso(C69) = Uiso(C69A)
Uiso(C70) = Uiso(C70A)
Uiso(C71) = Uiso(C71A)
Uiso(C72) = Uiso(C72A)
Uiso(C73) = Uiso(C73A)
Uiso(C75) = Uiso(C76) = Uiso(C77) = Uiso(C78) = Uiso(C79) = Uiso(C80) =
Uiso(C81)
4. Others
 Fixed Sof: C68(0.75) C69(0.75) H69(0.75) C70(0.75) H70(0.75) C71(0.75)
 H71(0.75) C72(0.75) H72(0.75) C73(0.75) H73(0.75) C74(0.75) H74A(0.75)
 H74B(0.75) H74C(0.75) C74A(0.25) H74D(0.25) H74E(0.25) H74F(0.25) C68A(0.25)
 C69A(0.25) H69A(0.25) C70A(0.25) H70A(0.25) C71A(0.25) H71A(0.25) C72A(0.25)
 H72A(0.25) C73A(0.25) H73A(0.25) C75(0.5) H75(0.5) C76(0.5) H76(0.5) C77(0.5)
 C78(0.5) H78(0.5) C80(0.5) H80(0.5) C79(0.5) H79(0.5) C81(0.5) H81A(0.5)
 H81B(0.5) H81C(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C41(H41), C15(H15), C5(H5), C13(H13), C14(H14), C4(H4), C6(H6), C32(H32),
 C3(H3), C7(H7), C39(H39), C11(H11), C21(H21), C12(H12), C16(H16), C17(H17),
 C30(H30), C9(H9), C8(H8), C23(H23), C48(H48), C50(H50), C56(H56), C57(H57),
 C60(H60), C58(H58), C62(H62), C64(H64), C66(H66), C65(H65), C59(H59), C63(H63),
  C69(H69), C70(H70), C71(H71), C72(H72), C73(H73), C69A(H69A), C70A(H70A),
 C71A(H71A), C72A(H72A), C73A(H73A), C75(H75), C76(H76), C78(H78), C80(H80),
 C79(H79)
5.b Fitted hexagon refined as free rotating group:
 C68(C69,C70,C71,C72,C73), C68A(C69A,C70A,C71A,C72A,C73A), C75(C76,C77,C78,C80,
 C79)
5.c Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C43(H43A,H43B,H43C), C34(H34A,H34B,H34C), C36(H36A,H36B,
 H36C), C25(H25A,H25B,H25C), C54(H54A,H54B,H54C), C52(H52A,H52B,H52C), C44(H44A,
 H44B,H44C), C27(H27A,H27B,H27C), C35(H35A,H35B,H35C), C26(H26A,H26B,H26C),
 C53(H53A,H53B,H53C), C67(H67A,H67B,H67C), C74(H74A,H74B,H74C), C74A(H74D,H74E,
 H74F), C81(H81A,H81B,H81C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Ni2 Ni 0.86210(5) 0.78910(5) 0.12438(3) 0.03065(19) Uani 1 1 d . . . . .
Ni1 Ni 0.45994(5) 0.66934(5) 0.28216(3) 0.03063(19) Uani 1 1 d . . . . .
P1 P 0.62561(8) 0.70953(7) 0.29751(5) 0.0322(2) Uani 1 1 d . . . . .
S1 S 0.66351(9) 0.94205(7) 0.30877(5) 0.0378(3) Uani 1 1 d . . . . .
P2 P 0.64133(8) 0.72824(7) 0.19199(5) 0.0334(2) Uani 1 1 d . . . . .
P4 P 0.68463(9) 0.88973(7) 0.20538(5) 0.0358(3) Uani 1 1 d . . . . .
P3 P 0.80257(8) 0.79993(8) 0.22141(5) 0.0343(2) Uani 1 1 d . . . . .
N2 N 0.4991(3) 0.4659(2) 0.26545(17) 0.0345(7) Uani 1 1 d . . . . .
N5 N 1.0320(3) 0.9365(2) 0.21172(19) 0.0353(8) Uani 1 1 d . . . . .
N3 N 0.4335(3) 0.5083(2) 0.35564(17) 0.0352(8) Uani 1 1 d . . . . .
N4 N 1.0688(3) 0.7928(2) 0.19464(18) 0.0335(7) Uani 1 1 d . . . . .
N1 N 0.6831(3) 0.8465(3) 0.41621(19) 0.0469(10) Uani 1 1 d . . . . .
C37 C 1.0612(3) 0.6876(3) 0.1784(2) 0.0337(9) Uani 1 1 d . . . . .
C42 C 1.0304(3) 0.6340(3) 0.2268(2) 0.0347(9) Uani 1 1 d . . . . .
C28 C 0.5377(4) 0.4600(3) 0.2015(2) 0.0379(9) Uani 1 1 d . . . . .
C38 C 1.0908(3) 0.6443(3) 0.1176(2) 0.0372(9) Uani 1 1 d . . . . .
C10 C 0.9916(3) 0.8418(3) 0.1788(2) 0.0309(8) Uani 1 1 d . . . . .
C19 C 0.3978(3) 0.5643(3) 0.4119(2) 0.0365(9) Uani 1 1 d . . . . .
C29 C 0.4682(4) 0.4376(3) 0.1376(2) 0.0423(10) Uani 1 1 d . . . . .
C20 C 0.4694(4) 0.6284(3) 0.4652(2) 0.0393(10) Uani 1 1 d . . . . .
C41 C 1.0262(4) 0.5324(3) 0.2110(2) 0.0410(10) Uani 1 1 d . . . . .
H41 H 1.0045 0.4946 0.2418 0.049 Uiso 1 1 calc R . . . .
C2 C 0.4672(3) 0.5440(3) 0.30113(19) 0.0326(8) Uani 1 1 d . . . . .
C40 C 1.0538(4) 0.4867(3) 0.1505(3) 0.0468(11) Uani 1 1 d . . . . .
C15 C 0.7598(4) 0.6718(3) 0.0549(2) 0.0412(10) Uani 1 1 d . . . . .
H15 H 0.7241 0.6214 0.0707 0.049 Uiso 1 1 calc R . . . .
C46 C 0.9784(3) 1.0176(3) 0.2133(2) 0.0371(9) Uani 1 1 d . . . . .
C5 C 0.4188(3) 0.7879(3) 0.2396(2) 0.0408(10) Uani 1 1 d . . . . .
H5 H 0.4654 0.8292 0.2236 0.049 Uiso 1 1 calc R . . . .
C13 C 0.8824(4) 0.7645(4) 0.0176(2) 0.0450(11) Uani 1 1 d . . . . .
H13 H 0.9436 0.7860 0.0055 0.054 Uiso 1 1 calc R . . . .
C14 C 0.8535(4) 0.6723(3) 0.0352(2) 0.0427(10) Uani 1 1 d . . . . .
H14 H 0.8904 0.6214 0.0339 0.051 Uiso 1 1 calc R . . . .
C33 C 0.6412(4) 0.4650(3) 0.2046(2) 0.0425(10) Uani 1 1 d . . . . .
C4 C 0.4431(4) 0.4104(3) 0.3521(2) 0.0437(11) Uani 1 1 d . . . . .
H4 H 0.4247 0.3708 0.3827 0.052 Uiso 1 1 calc R . . . .
C6 C 0.3537(4) 0.7029(3) 0.1988(2) 0.0423(10) Uani 1 1 d . . . . .
H6 H 0.3463 0.6801 0.1507 0.051 Uiso 1 1 calc R . . . .
C32 C 0.6747(4) 0.4500(3) 0.1409(3) 0.0516(12) Uani 1 1 d . . . . .
H32 H 0.7437 0.4550 0.1418 0.062 Uiso 1 1 calc R . . . .
C3 C 0.4837(4) 0.3842(3) 0.2964(2) 0.0437(11) Uani 1 1 d . . . . .
H3 H 0.4989 0.3228 0.2808 0.052 Uiso 1 1 calc R . . . .
C7 C 0.3021(3) 0.6590(3) 0.2447(3) 0.0430(10) Uani 1 1 d . . . . .
H7 H 0.2580 0.5991 0.2329 0.052 Uiso 1 1 calc R . . . .
C39 C 1.0855(4) 0.5423(3) 0.1049(2) 0.0461(11) Uani 1 1 d . . . . .
H39 H 1.1040 0.5116 0.0645 0.055 Uiso 1 1 calc R . . . .
C11 C 1.1550(3) 0.8549(3) 0.2351(3) 0.0421(10) Uani 1 1 d . . . . .
H11 H 1.2166 0.8374 0.2516 0.050 Uiso 1 1 calc R . . . .
C21 C 0.4312(4) 0.6832(4) 0.5183(2) 0.0499(12) Uani 1 1 d . . . . .
H21 H 0.4765 0.7288 0.5536 0.060 Uiso 1 1 calc R . . . .
C12 C 1.1319(3) 0.9448(3) 0.2457(3) 0.0428(10) Uani 1 1 d . . . . .
H12 H 1.1745 1.0020 0.2710 0.051 Uiso 1 1 calc R . . . .
C1 C 0.6601(3) 0.8372(3) 0.3495(2) 0.0359(9) Uani 1 1 d . . . . .
C47 C 0.9681(4) 1.0626(3) 0.1556(3) 0.0454(11) Uani 1 1 d . . . . .
C16 C 0.7285(4) 0.7633(4) 0.0465(2) 0.0449(11) Uani 1 1 d . . . . .
H16 H 0.6689 0.7824 0.0562 0.054 Uiso 1 1 calc R . . . .
C17 C 0.8021(4) 0.8183(4) 0.0214(2) 0.0461(11) Uani 1 1 d . . . . .
H17 H 0.7993 0.8791 0.0093 0.055 Uiso 1 1 calc R . . . .
C24 C 0.2944(4) 0.5508(4) 0.4118(2) 0.0479(11) Uani 1 1 d . . . . .
C51 C 0.9423(4) 1.0511(3) 0.2735(3) 0.0457(11) Uani 1 1 d . . . . .
C45 C 1.0063(4) 0.6814(3) 0.2944(2) 0.0438(10) Uani 1 1 d . . . . .
H45A H 1.0544 0.7405 0.3144 0.066 Uiso 1 1 calc GR . . . .
H45B H 1.0095 0.6372 0.3266 0.066 Uiso 1 1 calc GR . . . .
H45C H 0.9394 0.6969 0.2857 0.066 Uiso 1 1 calc GR . . . .
C55 C 0.7101(5) 0.9410(3) 0.4611(2) 0.0511(13) Uani 1 1 d . . . . .
C30 C 0.5057(4) 0.4233(4) 0.0761(3) 0.0501(12) Uani 1 1 d . . . . .
H30 H 0.4604 0.4101 0.0332 0.060 Uiso 1 1 calc R . . . .
C31 C 0.6075(5) 0.4279(3) 0.0761(3) 0.0535(13) Uani 1 1 d . . . . .
C9 C 0.4009(4) 0.7997(3) 0.3096(2) 0.0415(10) Uani 1 1 d . . . . .
H9 H 0.4324 0.8510 0.3467 0.050 Uiso 1 1 calc R . . . .
C43 C 1.1296(4) 0.7039(4) 0.0690(3) 0.0478(11) Uani 1 1 d . . . . .
H43A H 1.0895 0.7540 0.0631 0.072 Uiso 1 1 calc GR . . . .
H43B H 1.1254 0.6623 0.0241 0.072 Uiso 1 1 calc GR . . . .
H43C H 1.1987 0.7339 0.0883 0.072 Uiso 1 1 calc GR . . . .
C34 C 0.3554(4) 0.4263(4) 0.1347(2) 0.0505(12) Uani 1 1 d . . . . .
H34A H 0.3383 0.3919 0.1704 0.076 Uiso 1 1 calc GR . . . .
H34B H 0.3200 0.3898 0.0894 0.076 Uiso 1 1 calc GR . . . .
H34C H 0.3365 0.4899 0.1427 0.076 Uiso 1 1 calc GR . . . .
C8 C 0.3289(4) 0.7221(3) 0.3129(3) 0.0447(11) Uani 1 1 d . . . . .
H8 H 0.3026 0.7125 0.3522 0.054 Uiso 1 1 calc R . . . .
C49 C 0.8759(5) 1.1736(4) 0.2158(4) 0.0661(16) Uani 1 1 d . . . . .
C36 C 0.7151(4) 0.4825(4) 0.2738(3) 0.0535(12) Uani 1 1 d . . . . .
H36A H 0.6974 0.5325 0.3070 0.080 Uiso 1 1 calc GR . . . .
H36B H 0.7822 0.5034 0.2670 0.080 Uiso 1 1 calc GR . . . .
H36C H 0.7125 0.4229 0.2915 0.080 Uiso 1 1 calc GR . . . .
C23 C 0.2620(5) 0.6058(5) 0.4673(3) 0.0600(14) Uani 1 1 d . . . . .
H23 H 0.1935 0.5973 0.4685 0.072 Uiso 1 1 calc R . . . .
C48 C 0.9148(5) 1.1406(3) 0.1585(3) 0.0601(15) Uani 1 1 d . . . . .
H48 H 0.9054 1.1711 0.1201 0.072 Uiso 1 1 calc R . . . .
C50 C 0.8904(5) 1.1290(4) 0.2725(3) 0.0613(15) Uani 1 1 d . . . . .
H50 H 0.8644 1.1519 0.3117 0.074 Uiso 1 1 calc R . . . .
C25 C 0.5800(4) 0.6356(4) 0.4664(2) 0.0456(11) Uani 1 1 d . . . . .
H25A H 0.5990 0.5727 0.4681 0.068 Uiso 1 1 calc GR . . . .
H25B H 0.6172 0.6826 0.5071 0.068 Uiso 1 1 calc GR . . . .
H25C H 0.5950 0.6563 0.4247 0.068 Uiso 1 1 calc GR . . . .
C56 C 0.6377(5) 0.9961(4) 0.4761(3) 0.0612(14) Uani 1 1 d . . . . .
H56 H 0.5700 0.9734 0.4553 0.073 Uiso 1 1 calc R . . . .
C54 C 0.9596(5) 1.0083(4) 0.3380(3) 0.0575(13) Uani 1 1 d . . . . .
H54A H 0.9581 0.9391 0.3247 0.086 Uiso 1 1 calc GR . . . .
H54B H 0.9075 1.0195 0.3641 0.086 Uiso 1 1 calc GR . . . .
H54C H 1.0244 1.0389 0.3666 0.086 Uiso 1 1 calc GR . . . .
C22 C 0.3296(5) 0.6725(4) 0.5203(3) 0.0583(14) Uani 1 1 d . . . . .
C52 C 1.0144(5) 1.0303(4) 0.0937(3) 0.0597(14) Uani 1 1 d . . . . .
H52A H 1.0862 1.0364 0.1090 0.090 Uiso 1 1 calc GR . . . .
H52B H 1.0009 1.0707 0.0598 0.090 Uiso 1 1 calc GR . . . .
H52C H 0.9859 0.9632 0.0728 0.090 Uiso 1 1 calc GR . . . .
C44 C 1.0507(5) 0.3761(3) 0.1363(3) 0.0655(16) Uani 1 1 d . . . . .
H44A H 1.0570 0.3537 0.1799 0.098 Uiso 1 1 calc GR . . . .
H44B H 1.1055 0.3611 0.1139 0.098 Uiso 1 1 calc GR . . . .
H44C H 0.9875 0.3441 0.1061 0.098 Uiso 1 1 calc GR . . . .
C57 C 0.6670(6) 1.0870(4) 0.5231(3) 0.0704(17) Uani 1 1 d . . . . .
H57 H 0.6184 1.1244 0.5334 0.084 Uiso 1 1 calc R . . . .
C27 C 0.2190(4) 0.4793(5) 0.3539(3) 0.0621(14) Uani 1 1 d . . . . .
H27A H 0.2327 0.4887 0.3091 0.093 Uiso 1 1 calc GR . . . .
H27B H 0.1518 0.4903 0.3569 0.093 Uiso 1 1 calc GR . . . .
H27C H 0.2246 0.4134 0.3590 0.093 Uiso 1 1 calc GR . . . .
C60 C 0.8123(6) 0.9760(5) 0.4923(3) 0.077(2) Uani 1 1 d . . . . .
H60 H 0.8613 0.9388 0.4826 0.093 Uiso 1 1 calc R . . . .
C35 C 0.6463(6) 0.4075(4) 0.0084(3) 0.0721(18) Uani 1 1 d . . . . .
H35A H 0.7030 0.4573 0.0097 0.108 Uiso 1 1 calc GR . . . .
H35B H 0.5935 0.4076 -0.0307 0.108 Uiso 1 1 calc GR . . . .
H35C H 0.6671 0.3446 0.0031 0.108 Uiso 1 1 calc GR . . . .
C61 C 0.4062(6) 0.8857(5) -0.0533(5) 0.087(2) Uani 1 1 d . . . . .
C58 C 0.7658(6) 1.1208(5) 0.5536(3) 0.082(2) Uani 1 1 d . . . . .
H58 H 0.7840 1.1804 0.5854 0.099 Uiso 1 1 calc R . . . .
C26 C 0.2946(6) 0.7323(6) 0.5809(3) 0.085(2) Uani 1 1 d . . . . .
H26A H 0.2846 0.6929 0.6153 0.128 Uiso 1 1 calc GR . . . .
H26B H 0.2322 0.7523 0.5635 0.128 Uiso 1 1 calc GR . . . .
H26C H 0.3451 0.7892 0.6022 0.128 Uiso 1 1 calc GR . . . .
C62 C 0.3228(6) 0.9306(6) -0.0420(5) 0.098(3) Uani 1 1 d . . . . .
H62 H 0.2869 0.9552 -0.0776 0.117 Uiso 1 1 calc R . . . .
C64 C 0.3513(7) 0.9009(5) 0.0757(5) 0.093(2) Uani 1 1 d . . . . .
H64 H 0.3353 0.9050 0.1200 0.112 Uiso 1 1 calc R . . . .
C66 C 0.4541(7) 0.8504(6) -0.0029(6) 0.107(3) Uani 1 1 d . . . . .
H66 H 0.5071 0.8178 -0.0111 0.129 Uiso 1 1 calc R . . . .
C65 C 0.4286(8) 0.8598(7) 0.0608(6) 0.107(3) Uani 1 1 d . . . . .
H65 H 0.4672 0.8364 0.0958 0.128 Uiso 1 1 calc R . . . .
C59 C 0.8398(6) 1.0672(5) 0.5379(4) 0.092(3) Uani 1 1 d . . . . .
H59 H 0.9075 1.0919 0.5577 0.111 Uiso 1 1 calc R . . . .
C53 C 0.8193(7) 1.2600(5) 0.2157(6) 0.114(3) Uani 1 1 d . . . . .
H53A H 0.8658 1.3200 0.2359 0.171 Uiso 1 1 calc GR . . . .
H53B H 0.7676 1.2528 0.2429 0.171 Uiso 1 1 calc GR . . . .
H53C H 0.7889 1.2613 0.1683 0.171 Uiso 1 1 calc GR . . . .
C63 C 0.2942(7) 0.9379(6) 0.0243(6) 0.103(3) Uani 1 1 d . . . . .
H63 H 0.2390 0.9666 0.0331 0.123 Uiso 1 1 calc R . . . .
C68 C 0.3558(4) 1.1312(5) 0.3020(3) 0.073(2) Uiso 0.75 1 d D . P A 1
C69 C 0.3127(5) 1.1565(5) 0.2399(3) 0.068(2) Uiso 0.75 1 d DG . P A 1
H69 H 0.3414 1.1446 0.2003 0.082 Uiso 0.75 1 calc R . P A 1
C70 C 0.2267(5) 1.1996(6) 0.2368(3) 0.100(3) Uiso 0.75 1 d G . P A 1
H70 H 0.1979 1.2165 0.1953 0.120 Uiso 0.75 1 calc R . P A 1
C71 C 0.1839(5) 1.2174(6) 0.2959(4) 0.099(3) Uiso 0.75 1 d G . P A 1
H71 H 0.1263 1.2462 0.2939 0.119 Uiso 0.75 1 calc R . P A 1
C72 C 0.2270(5) 1.1921(5) 0.3580(3) 0.083(2) Uiso 0.75 1 d G . P A 1
H72 H 0.1983 1.2040 0.3976 0.100 Uiso 0.75 1 calc R . P A 1
C73 C 0.3130(5) 1.1490(5) 0.3611(3) 0.068(2) Uiso 0.75 1 d DG . P A 1
H73 H 0.3418 1.1320 0.4026 0.082 Uiso 0.75 1 calc R . P A 1
C67 C 0.4361(9) 0.8777(9) -0.1246(7) 0.144(4) Uani 1 1 d . . . . .
H67A H 0.3763 0.8637 -0.1609 0.217 Uiso 1 1 calc GR . . . .
H67B H 0.4746 0.8258 -0.1312 0.217 Uiso 1 1 calc GR . . . .
H67C H 0.4764 0.9385 -0.1267 0.217 Uiso 1 1 calc GR . . . .
C74 C 0.4352(11) 1.0838(12) 0.3067(7) 0.132(5) Uiso 0.75 1 d D . P A 1
H74A H 0.4939 1.1260 0.3011 0.198 Uiso 0.75 1 calc GR . P A 1
H74B H 0.4204 1.0258 0.2704 0.198 Uiso 0.75 1 calc GR . P A 1
H74C H 0.4479 1.0658 0.3518 0.198 Uiso 0.75 1 calc GR . P A 1
C74A C 0.467(3) 1.083(4) 0.2743(16) 0.132(5) Uiso 0.25 1 d D . P B 2
H74D H 0.5141 1.1292 0.2594 0.198 Uiso 0.25 1 calc GR . P B 2
H74E H 0.4564 1.0207 0.2431 0.198 Uiso 0.25 1 calc GR . P B 2
H74F H 0.4947 1.0768 0.3212 0.198 Uiso 0.25 1 calc GR . P B 2
C68A C 0.3803(13) 1.1153(15) 0.2732(9) 0.073(2) Uiso 0.25 1 d D . P B 2
C69A C 0.3345(15) 1.1431(15) 0.2128(8) 0.068(2) Uiso 0.25 1 d DG . P B 2
H69A H 0.3594 1.1304 0.1717 0.082 Uiso 0.25 1 calc R . P B 2
C70A C 0.2513(16) 1.1900(18) 0.2140(10) 0.100(3) Uiso 0.25 1 d G . P B 2
H70A H 0.2206 1.2086 0.1736 0.120 Uiso 0.25 1 calc R . P B 2
C71A C 0.2140(16) 1.2090(19) 0.2754(11) 0.099(3) Uiso 0.25 1 d G . P B 2
H71A H 0.1584 1.2403 0.2762 0.119 Uiso 0.25 1 calc R . P B 2
C72A C 0.2599(15) 1.1811(16) 0.3357(9) 0.083(2) Uiso 0.25 1 d G . P B 2
H72A H 0.2349 1.1938 0.3769 0.100 Uiso 0.25 1 calc R . P B 2
C73A C 0.3430(14) 1.1343(15) 0.3346(8) 0.068(2) Uiso 0.25 1 d DG . P B 2
H73A H 0.3737 1.1156 0.3750 0.082 Uiso 0.25 1 calc R . P B 2
C75 C 1.009(2) 0.4532(13) 0.4819(11) 0.158(3) Uiso 0.5 1 d . . P C -1
H75 H 1.0166 0.3937 0.4563 0.189 Uiso 0.5 1 calc R . P C -1
C76 C 0.9491(17) 0.5120(13) 0.4498(8) 0.158(3) Uiso 0.5 1 d DG . P C -1
H76 H 0.9173 0.4919 0.4028 0.189 Uiso 0.5 1 calc R . P C -1
C77 C 0.9370(13) 0.6008(11) 0.4880(8) 0.158(3) Uiso 0.5 1 d G . P C -1
C78 C 0.9844(13) 0.6309(11) 0.5584(8) 0.158(3) Uiso 0.5 1 d DG . P C -1
H78 H 0.9764 0.6903 0.5839 0.189 Uiso 0.5 1 calc R . P C -1
C80 C 1.0439(13) 0.5721(13) 0.5904(8) 0.158(3) Uiso 0.5 1 d G . P C -1
H80 H 1.0756 0.5922 0.6375 0.189 Uiso 0.5 1 calc R . P C -1
C79 C 1.0559(16) 0.4832(14) 0.5522(11) 0.158(3) Uiso 0.5 1 d G . P C -1
H79 H 1.0957 0.4439 0.5737 0.189 Uiso 0.5 1 calc R . P C -1
C81 C 0.863(2) 0.6670(19) 0.4544(13) 0.158(3) Uiso 0.5 1 d D . P . .
H81A H 0.9022 0.7242 0.4457 0.237 Uiso 0.5 1 calc GR . P C .
H81B H 0.8202 0.6865 0.4865 0.237 Uiso 0.5 1 calc GR . P . .
H81C H 0.8217 0.6298 0.4110 0.237 Uiso 0.5 1 calc GR . 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
Ni2 P3 2.1906(12) . ?
Ni2 C10 1.878(4) . ?
Ni2 C15 2.113(4) . ?
Ni2 C13 2.145(4) . ?
Ni2 C14 2.164(4) . ?
Ni2 C16 2.114(4) . ?
Ni2 C17 2.184(4) . ?
Ni1 P1 2.2036(13) . ?
Ni1 C2 1.876(4) . ?
Ni1 C5 2.093(4) . ?
Ni1 C6 2.159(4) . ?
Ni1 C7 2.127(5) . ?
Ni1 C9 2.127(4) . ?
Ni1 C8 2.166(4) . ?
P1 P2 2.1817(15) . ?
P1 C1 1.860(4) . ?
S1 P4 2.1257(14) . ?
S1 C1 1.794(4) . ?
P2 P4 2.2222(14) . ?
P2 P3 2.2182(15) . ?
P4 P3 2.1935(15) . ?
N2 C28 1.441(5) . ?
N2 C2 1.364(5) . ?
N2 C3 1.396(5) . ?
N5 C10 1.369(5) . ?
N5 C46 1.438(5) . ?
N5 C12 1.390(6) . ?
N3 C19 1.441(5) . ?
N3 C2 1.379(5) . ?
N3 C4 1.393(5) . ?
N4 C37 1.444(5) . ?
N4 C10 1.358(5) . ?
N4 C11 1.389(5) . ?
N1 C1 1.278(6) . ?
N1 C55 1.426(6) . ?
C37 C42 1.397(6) . ?
C37 C38 1.396(6) . ?
C42 C41 1.400(6) . ?
C42 C45 1.494(6) . ?
C28 C29 1.398(6) . ?
C28 C33 1.391(7) . ?
C38 C39 1.402(6) . ?
C38 C43 1.491(7) . ?
C19 C20 1.395(6) . ?
C19 C24 1.395(7) . ?
C29 C30 1.388(7) . ?
C29 C34 1.513(7) . ?
C20 C21 1.408(6) . ?
C20 C25 1.491(7) . ?
C41 H41 0.9300 . ?
C41 C40 1.391(7) . ?
C40 C39 1.373(7) . ?
C40 C44 1.525(6) . ?
C15 H15 0.9300 . ?
C15 C14 1.396(7) . ?
C15 C16 1.437(7) . ?
C46 C47 1.388(7) . ?
C46 C51 1.394(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.412(7) . ?
C5 C9 1.427(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.419(7) . ?
C13 C17 1.419(7) . ?
C14 H14 0.9300 . ?
C33 C32 1.400(7) . ?
C33 C36 1.510(7) . ?
C4 H4 0.9300 . ?
C4 C3 1.331(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.407(7) . ?
C32 H32 0.9300 . ?
C32 C31 1.396(8) . ?
C3 H3 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.435(7) . ?
C39 H39 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.335(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.380(8) . ?
C12 H12 0.9300 . ?
C47 C48 1.397(7) . ?
C47 C52 1.498(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.390(7) . ?
C17 H17 0.9300 . ?
C24 C23 1.399(7) . ?
C24 C27 1.511(7) . ?
C51 C50 1.387(7) . ?
C51 C54 1.493(7) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C55 C56 1.376(8) . ?
C55 C60 1.404(9) . ?
C30 H30 0.9300 . ?
C30 C31 1.380(8) . ?
C31 C35 1.515(7) . ?
C9 H9 0.9300 . ?
C9 C8 1.378(7) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C8 H8 0.9300 . ?
C49 C48 1.364(9) . ?
C49 C50 1.371(9) . ?
C49 C53 1.528(7) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C22 1.383(9) . ?
C48 H48 0.9300 . ?
C50 H50 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C56 H56 0.9300 . ?
C56 C57 1.405(8) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C22 C26 1.524(7) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C57 H57 0.9300 . ?
C57 C58 1.358(10) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C60 H60 0.9300 . ?
C60 C59 1.395(8) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C61 C62 1.407(12) . ?
C61 C66 1.302(12) . ?
C61 C67 1.519(14) . ?
C58 H58 0.9300 . ?
C58 C59 1.385(10) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C62 H62 0.9300 . ?
C62 C63 1.417(13) . ?
C64 H64 0.9300 . ?
C64 C65 1.323(13) . ?
C64 C63 1.387(11) . ?
C66 H66 0.9300 . ?
C66 C65 1.347(14) . ?
C65 H65 0.9300 . ?
C59 H59 0.9300 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C63 H63 0.9300 . ?
C68 C69 1.3900 . ?
C68 C73 1.3900 . ?
C68 C74 1.346(14) . ?
C69 H69 0.9300 . ?
C69 C70 1.3900 . ?
C70 H70 0.9300 . ?
C70 C71 1.3900 . ?
C71 H71 0.9300 . ?
C71 C72 1.3900 . ?
C72 H72 0.9300 . ?
C72 C73 1.3900 . ?
C73 H73 0.9300 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C74A H74D 0.9600 . ?
C74A H74E 0.9600 . ?
C74A H74F 0.9600 . ?
C74A C68A 1.32(2) . ?
C68A C69A 1.3900 . ?
C68A C73A 1.3900 . ?
C69A H69A 0.9300 . ?
C69A C70A 1.3900 . ?
C70A H70A 0.9300 . ?
C70A C71A 1.3900 . ?
C71A H71A 0.9300 . ?
C71A C72A 1.3900 . ?
C72A H72A 0.9300 . ?
C72A C73A 1.3900 . ?
C73A H73A 0.9300 . ?
C75 H75 0.9300 . ?
C75 C76 1.3900 . ?
C75 C79 1.3900 . ?
C76 H76 0.9300 . ?
C76 C77 1.3900 . ?
C77 C78 1.3900 . ?
C77 C81 1.60(3) . ?
C78 H78 0.9300 . ?
C78 C80 1.3900 . ?
C80 H80 0.9300 . ?
C80 C79 1.3900 . ?
C79 H79 0.9300 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?

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
C10 Ni2 P3 88.89(12) . . ?
C10 Ni2 C15 150.39(18) . . ?
C10 Ni2 C13 105.16(18) . . ?
C10 Ni2 C14 116.46(17) . . ?
C10 Ni2 C16 162.67(19) . . ?
C10 Ni2 C17 125.62(18) . . ?
C15 Ni2 P3 103.15(13) . . ?
C15 Ni2 C13 64.53(18) . . ?
C15 Ni2 C14 38.07(18) . . ?
C15 Ni2 C16 39.77(19) . . ?
C15 Ni2 C17 64.59(19) . . ?
C13 Ni2 P3 165.95(14) . . ?
C13 Ni2 C14 38.45(19) . . ?
C13 Ni2 C17 38.27(19) . . ?
C14 Ni2 P3 134.43(14) . . ?
C14 Ni2 C17 63.99(18) . . ?
C16 Ni2 P3 102.14(14) . . ?
C16 Ni2 C13 64.20(19) . . ?
C16 Ni2 C14 64.62(18) . . ?
C16 Ni2 C17 37.69(19) . . ?
C17 Ni2 P3 131.75(14) . . ?
C2 Ni1 P1 92.78(13) . . ?
C2 Ni1 C5 164.37(18) . . ?
C2 Ni1 C6 125.64(18) . . ?
C2 Ni1 C7 101.98(18) . . ?
C2 Ni1 C9 144.47(18) . . ?
C2 Ni1 C8 111.27(18) . . ?
C5 Ni1 P1 98.90(14) . . ?
C5 Ni1 C6 38.74(18) . . ?
C5 Ni1 C7 64.94(18) . . ?
C5 Ni1 C9 39.53(18) . . ?
C5 Ni1 C8 64.63(18) . . ?
C6 Ni1 P1 124.45(14) . . ?
C6 Ni1 C8 64.43(18) . . ?
C7 Ni1 P1 162.43(14) . . ?
C7 Ni1 C6 38.31(19) . . ?
C7 Ni1 C8 39.05(18) . . ?
C9 Ni1 P1 108.02(14) . . ?
C9 Ni1 C6 64.87(17) . . ?
C9 Ni1 C7 64.52(18) . . ?
C9 Ni1 C8 37.44(19) . . ?
C8 Ni1 P1 141.95(14) . . ?
P2 P1 Ni1 100.55(5) . . ?
C1 P1 Ni1 106.54(14) . . ?
C1 P1 P2 102.89(14) . . ?
C1 S1 P4 104.82(14) . . ?
P1 P2 P4 102.89(5) . . ?
P1 P2 P3 96.04(6) . . ?
P3 P2 P4 59.20(5) . . ?
S1 P4 P2 102.86(6) . . ?
S1 P4 P3 103.74(6) . . ?
P3 P4 P2 60.31(5) . . ?
Ni2 P3 P2 107.16(5) . . ?
Ni2 P3 P4 103.79(5) . . ?
P4 P3 P2 60.49(5) . . ?
C2 N2 C28 127.7(3) . . ?
C2 N2 C3 111.1(4) . . ?
C3 N2 C28 121.1(3) . . ?
C10 N5 C46 125.1(4) . . ?
C10 N5 C12 111.4(3) . . ?
C12 N5 C46 123.5(3) . . ?
C2 N3 C19 125.8(3) . . ?
C2 N3 C4 111.1(4) . . ?
C4 N3 C19 123.0(4) . . ?
C10 N4 C37 124.9(3) . . ?
C10 N4 C11 112.1(3) . . ?
C11 N4 C37 122.7(3) . . ?
C1 N1 C55 121.0(4) . . ?
C42 C37 N4 118.0(4) . . ?
C38 C37 N4 119.1(4) . . ?
C38 C37 C42 122.7(4) . . ?
C37 C42 C41 117.1(4) . . ?
C37 C42 C45 122.6(4) . . ?
C41 C42 C45 120.2(4) . . ?
C29 C28 N2 118.1(4) . . ?
C33 C28 N2 119.3(4) . . ?
C33 C28 C29 122.1(4) . . ?
C37 C38 C39 117.4(4) . . ?
C37 C38 C43 121.7(4) . . ?
C39 C38 C43 120.9(4) . . ?
N5 C10 Ni2 129.7(3) . . ?
N4 C10 Ni2 127.2(3) . . ?
N4 C10 N5 103.1(3) . . ?
C20 C19 N3 117.9(4) . . ?
C24 C19 N3 119.2(4) . . ?
C24 C19 C20 122.9(4) . . ?
C28 C29 C34 121.7(4) . . ?
C30 C29 C28 117.8(5) . . ?
C30 C29 C34 120.5(4) . . ?
C19 C20 C21 116.1(4) . . ?
C19 C20 C25 121.5(4) . . ?
C21 C20 C25 122.4(4) . . ?
C42 C41 H41 119.2 . . ?
C40 C41 C42 121.7(4) . . ?
C40 C41 H41 119.2 . . ?
N2 C2 Ni1 131.0(3) . . ?
N2 C2 N3 103.5(3) . . ?
N3 C2 Ni1 125.4(3) . . ?
C41 C40 C44 119.9(5) . . ?
C39 C40 C41 119.3(4) . . ?
C39 C40 C44 120.8(5) . . ?
Ni2 C15 H15 122.4 . . ?
C14 C15 Ni2 73.0(3) . . ?
C14 C15 H15 126.2 . . ?
C14 C15 C16 107.6(4) . . ?
C16 C15 Ni2 70.2(2) . . ?
C16 C15 H15 126.2 . . ?
C47 C46 N5 118.5(4) . . ?
C47 C46 C51 122.3(4) . . ?
C51 C46 N5 119.1(4) . . ?
Ni1 C5 H5 121.1 . . ?
C6 C5 Ni1 73.2(3) . . ?
C6 C5 H5 125.9 . . ?
C6 C5 C9 108.1(4) . . ?
C9 C5 Ni1 71.5(2) . . ?
C9 C5 H5 125.9 . . ?
Ni2 C13 H13 122.1 . . ?
C14 C13 Ni2 71.5(2) . . ?
C14 C13 H13 125.7 . . ?
C14 C13 C17 108.5(4) . . ?
C17 C13 Ni2 72.3(3) . . ?
C17 C13 H13 125.7 . . ?
Ni2 C14 H14 126.4 . . ?
C15 C14 Ni2 69.0(2) . . ?
C15 C14 C13 107.7(4) . . ?
C15 C14 H14 126.1 . . ?
C13 C14 Ni2 70.1(2) . . ?
C13 C14 H14 126.1 . . ?
C28 C33 C32 117.6(4) . . ?
C28 C33 C36 121.7(4) . . ?
C32 C33 C36 120.7(5) . . ?
N3 C4 H4 126.6 . . ?
C3 C4 N3 106.8(4) . . ?
C3 C4 H4 126.6 . . ?
Ni1 C6 H6 127.3 . . ?
C5 C6 Ni1 68.1(2) . . ?
C5 C6 H6 126.5 . . ?
C7 C6 Ni1 69.6(3) . . ?
C7 C6 C5 107.0(4) . . ?
C7 C6 H6 126.5 . . ?
C33 C32 H32 119.0 . . ?
C31 C32 C33 121.9(5) . . ?
C31 C32 H32 119.0 . . ?
N2 C3 H3 126.3 . . ?
C4 C3 N2 107.5(4) . . ?
C4 C3 H3 126.3 . . ?
Ni1 C7 H7 121.9 . . ?
C6 C7 Ni1 72.1(3) . . ?
C6 C7 H7 125.8 . . ?
C6 C7 C8 108.4(4) . . ?
C8 C7 Ni1 71.9(3) . . ?
C8 C7 H7 125.8 . . ?
C38 C39 H39 119.1 . . ?
C40 C39 C38 121.8(4) . . ?
C40 C39 H39 119.1 . . ?
N4 C11 H11 126.7 . . ?
C12 C11 N4 106.5(4) . . ?
C12 C11 H11 126.7 . . ?
C20 C21 H21 118.5 . . ?
C22 C21 C20 123.0(5) . . ?
C22 C21 H21 118.5 . . ?
N5 C12 H12 126.5 . . ?
C11 C12 N5 106.9(4) . . ?
C11 C12 H12 126.5 . . ?
S1 C1 P1 122.3(2) . . ?
N1 C1 P1 116.3(3) . . ?
N1 C1 S1 121.4(3) . . ?
C46 C47 C48 117.1(5) . . ?
C46 C47 C52 121.4(4) . . ?
C48 C47 C52 121.5(5) . . ?
Ni2 C16 H16 122.0 . . ?
C15 C16 Ni2 70.1(2) . . ?
C15 C16 H16 125.7 . . ?
C17 C16 Ni2 73.9(3) . . ?
C17 C16 C15 108.6(4) . . ?
C17 C16 H16 125.7 . . ?
Ni2 C17 H17 127.4 . . ?
C13 C17 Ni2 69.4(3) . . ?
C13 C17 H17 126.3 . . ?
C16 C17 Ni2 68.4(3) . . ?
C16 C17 C13 107.4(4) . . ?
C16 C17 H17 126.3 . . ?
C19 C24 C23 117.9(5) . . ?
C19 C24 C27 121.5(4) . . ?
C23 C24 C27 120.6(5) . . ?
C46 C51 C54 122.9(4) . . ?
C50 C51 C46 117.1(5) . . ?
C50 C51 C54 120.0(5) . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C56 C55 N1 121.3(5) . . ?
C56 C55 C60 120.0(5) . . ?
C60 C55 N1 118.6(5) . . ?
C29 C30 H30 118.7 . . ?
C31 C30 C29 122.5(5) . . ?
C31 C30 H30 118.7 . . ?
C32 C31 C35 120.3(5) . . ?
C30 C31 C32 118.0(4) . . ?
C30 C31 C35 121.6(5) . . ?
Ni1 C9 H9 124.1 . . ?
C5 C9 Ni1 69.0(2) . . ?
C5 C9 H9 125.7 . . ?
C8 C9 Ni1 72.8(2) . . ?
C8 C9 C5 108.5(4) . . ?
C8 C9 H9 125.7 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Ni1 C8 H8 126.6 . . ?
C7 C8 Ni1 69.0(2) . . ?
C7 C8 H8 126.2 . . ?
C9 C8 Ni1 69.7(3) . . ?
C9 C8 C7 107.6(4) . . ?
C9 C8 H8 126.2 . . ?
C48 C49 C50 118.8(5) . . ?
C48 C49 C53 119.5(7) . . ?
C50 C49 C53 121.7(7) . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C24 C23 H23 119.2 . . ?
C22 C23 C24 121.6(5) . . ?
C22 C23 H23 119.2 . . ?
C47 C48 H48 118.9 . . ?
C49 C48 C47 122.2(5) . . ?
C49 C48 H48 118.9 . . ?
C51 C50 H50 118.8 . . ?
C49 C50 C51 122.4(5) . . ?
C49 C50 H50 118.8 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C55 C56 H56 120.3 . . ?
C55 C56 C57 119.5(6) . . ?
C57 C56 H56 120.3 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C21 C22 C23 118.5(5) . . ?
C21 C22 C26 119.8(6) . . ?
C23 C22 C26 121.7(6) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C56 C57 H57 119.7 . . ?
C58 C57 C56 120.6(6) . . ?
C58 C57 H57 119.7 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C55 C60 H60 120.3 . . ?
C59 C60 C55 119.5(6) . . ?
C59 C60 H60 120.3 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C62 C61 C67 118.9(9) . . ?
C66 C61 C62 119.2(9) . . ?
C66 C61 C67 121.9(10) . . ?
C57 C58 H58 119.7 . . ?
C57 C58 C59 120.6(5) . . ?
C59 C58 H58 119.7 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C61 C62 H62 120.4 . . ?
C61 C62 C63 119.2(7) . . ?
C63 C62 H62 120.4 . . ?
C65 C64 H64 120.4 . . ?
C65 C64 C63 119.2(10) . . ?
C63 C64 H64 120.4 . . ?
C61 C66 H66 119.2 . . ?
C61 C66 C65 121.5(10) . . ?
C65 C66 H66 119.2 . . ?
C64 C65 C66 123.0(9) . . ?
C64 C65 H65 118.5 . . ?
C66 C65 H65 118.5 . . ?
C60 C59 H59 120.1 . . ?
C58 C59 C60 119.8(7) . . ?
C58 C59 H59 120.1 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C62 C63 H63 121.1 . . ?
C64 C63 C62 117.8(9) . . ?
C64 C63 H63 121.1 . . ?
C69 C68 C73 120.0 . . ?
C74 C68 C69 122.5(6) . . ?
C74 C68 C73 117.4(6) . . ?
C68 C69 H69 120.0 . . ?
C68 C69 C70 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 120.0 . . ?
C69 C70 C71 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 120.0 . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71 120.0 . . ?
C71 C72 H72 120.0 . . ?
C71 C72 C73 120.0 . . ?
C73 C72 H72 120.0 . . ?
C68 C73 H73 120.0 . . ?
C72 C73 C68 120.0 . . ?
C72 C73 H73 120.0 . . ?
C61 C67 H67A 109.5 . . ?
C61 C67 H67B 109.5 . . ?
C61 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C68 C74 H74A 109.5 . . ?
C68 C74 H74B 109.5 . . ?
C68 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
H74D C74A H74E 109.5 . . ?
H74D C74A H74F 109.5 . . ?
H74E C74A H74F 109.5 . . ?
C68A C74A H74D 109.5 . . ?
C68A C74A H74E 109.5 . . ?
C68A C74A H74F 109.5 . . ?
C74A C68A C69A 119.2(9) . . ?
C74A C68A C73A 120.1(9) . . ?
C69A C68A C73A 120.0 . . ?
C68A C69A H69A 120.0 . . ?
C68A C69A C70A 120.0 . . ?
C70A C69A H69A 120.0 . . ?
C69A C70A H70A 120.0 . . ?
C71A C70A C69A 120.0 . . ?
C71A C70A H70A 120.0 . . ?
C70A C71A H71A 120.0 . . ?
C72A C71A C70A 120.0 . . ?
C72A C71A H71A 120.0 . . ?
C71A C72A H72A 120.0 . . ?
C71A C72A C73A 120.0 . . ?
C73A C72A H72A 120.0 . . ?
C68A C73A H73A 120.0 . . ?
C72A C73A C68A 120.0 . . ?
C72A C73A H73A 120.0 . . ?
C76 C75 H75 120.0 . . ?
C76 C75 C79 120.0 . . ?
C79 C75 H75 120.0 . . ?
C75 C76 H76 120.0 . . ?
C75 C76 C77 120.0 . . ?
C77 C76 H76 120.0 . . ?
C76 C77 C81 121.4(7) . . ?
C78 C77 C76 120.0 . . ?
C78 C77 C81 118.5(7) . . ?
C77 C78 H78 120.0 . . ?
C80 C78 C77 120.0 . . ?
C80 C78 H78 120.0 . . ?
C78 C80 H80 120.0 . . ?
C78 C80 C79 120.0 . . ?
C79 C80 H80 120.0 . . ?
C75 C79 H79 120.0 . . ?
C80 C79 C75 120.0 . . ?
C80 C79 H79 120.0 . . ?
C77 C81 H81A 109.5 . . ?
C77 C81 H81B 109.5 . . ?
C77 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 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
Ni2 C15 C14 C13 -59.6(3) . . . . ?
Ni2 C15 C16 C17 64.3(3) . . . . ?
Ni2 C13 C14 C15 58.9(3) . . . . ?
Ni2 C13 C17 C16 -58.1(3) . . . . ?
Ni2 C16 C17 C13 58.7(3) . . . . ?
Ni1 P1 C1 S1 -88.7(3) . . . . ?
Ni1 P1 C1 N1 92.4(4) . . . . ?
Ni1 C5 C6 C7 58.9(3) . . . . ?
Ni1 C5 C9 C8 -62.4(3) . . . . ?
Ni1 C6 C7 C8 63.2(3) . . . . ?
Ni1 C7 C8 C9 59.3(3) . . . . ?
Ni1 C9 C8 C7 -58.8(3) . . . . ?
P1 Ni1 C2 N2 -65.7(4) . . . . ?
P1 Ni1 C2 N3 118.5(3) . . . . ?
P2 P1 C1 S1 16.6(3) . . . . ?
P2 P1 C1 N1 -162.3(3) . . . . ?
P4 S1 C1 P1 -23.4(3) . . . . ?
P4 S1 C1 N1 155.4(4) . . . . ?
P3 Ni2 C10 N5 -76.0(4) . . . . ?
P3 Ni2 C10 N4 104.2(4) . . . . ?
N2 C28 C29 C30 -174.3(4) . . . . ?
N2 C28 C29 C34 4.0(6) . . . . ?
N2 C28 C33 C32 174.3(4) . . . . ?
N2 C28 C33 C36 -3.7(6) . . . . ?
N5 C46 C47 C48 179.4(4) . . . . ?
N5 C46 C47 C52 -2.1(7) . . . . ?
N5 C46 C51 C50 -179.6(4) . . . . ?
N5 C46 C51 C54 2.0(7) . . . . ?
N3 C19 C20 C21 178.6(4) . . . . ?
N3 C19 C20 C25 -3.0(6) . . . . ?
N3 C19 C24 C23 179.7(4) . . . . ?
N3 C19 C24 C27 -0.4(7) . . . . ?
N3 C4 C3 N2 0.0(5) . . . . ?
N4 C37 C42 C41 -178.3(4) . . . . ?
N4 C37 C42 C45 -0.6(6) . . . . ?
N4 C37 C38 C39 177.9(4) . . . . ?
N4 C37 C38 C43 -0.3(6) . . . . ?
N4 C11 C12 N5 0.0(5) . . . . ?
N1 C55 C56 C57 177.2(5) . . . . ?
N1 C55 C60 C59 -178.3(6) . . . . ?
C37 N4 C10 Ni2 -7.2(6) . . . . ?
C37 N4 C10 N5 173.0(4) . . . . ?
C37 N4 C11 C12 -173.5(4) . . . . ?
C37 C42 C41 C40 1.5(7) . . . . ?
C37 C38 C39 C40 -0.7(7) . . . . ?
C42 C37 C38 C39 2.1(6) . . . . ?
C42 C37 C38 C43 -176.1(4) . . . . ?
C42 C41 C40 C39 -0.3(7) . . . . ?
C42 C41 C40 C44 178.4(5) . . . . ?
C28 N2 C2 Ni1 0.5(7) . . . . ?
C28 N2 C2 N3 176.9(4) . . . . ?
C28 N2 C3 C4 -176.9(4) . . . . ?
C28 C29 C30 C31 1.7(7) . . . . ?
C28 C33 C32 C31 -1.9(7) . . . . ?
C38 C37 C42 C41 -2.4(6) . . . . ?
C38 C37 C42 C45 175.2(4) . . . . ?
C10 N5 C46 C47 -81.3(6) . . . . ?
C10 N5 C46 C51 101.3(5) . . . . ?
C10 N5 C12 C11 -0.6(5) . . . . ?
C10 N4 C37 C42 -87.5(5) . . . . ?
C10 N4 C37 C38 96.5(5) . . . . ?
C10 N4 C11 C12 0.6(5) . . . . ?
C19 N3 C2 Ni1 -7.6(6) . . . . ?
C19 N3 C2 N2 175.7(4) . . . . ?
C19 N3 C4 C3 -176.2(4) . . . . ?
C19 C20 C21 C22 2.8(7) . . . . ?
C19 C24 C23 C22 0.8(8) . . . . ?
C29 C28 C33 C32 2.2(6) . . . . ?
C29 C28 C33 C36 -175.8(4) . . . . ?
C29 C30 C31 C32 -1.5(7) . . . . ?
C29 C30 C31 C35 177.2(5) . . . . ?
C20 C19 C24 C23 1.3(7) . . . . ?
C20 C19 C24 C27 -178.8(4) . . . . ?
C20 C21 C22 C23 -0.9(8) . . . . ?
C20 C21 C22 C26 177.9(5) . . . . ?
C41 C40 C39 C38 -0.1(8) . . . . ?
C2 N2 C28 C29 -83.4(5) . . . . ?
C2 N2 C28 C33 104.2(5) . . . . ?
C2 N2 C3 C4 -0.7(5) . . . . ?
C2 N3 C19 C20 -75.6(5) . . . . ?
C2 N3 C19 C24 106.0(5) . . . . ?
C2 N3 C4 C3 0.7(5) . . . . ?
C15 Ni2 C10 N5 168.7(3) . . . . ?
C15 Ni2 C10 N4 -11.1(6) . . . . ?
C15 C16 C17 Ni2 -61.8(3) . . . . ?
C15 C16 C17 C13 -3.2(5) . . . . ?
C46 N5 C10 Ni2 2.8(6) . . . . ?
C46 N5 C10 N4 -177.3(4) . . . . ?
C46 N5 C12 C11 177.7(4) . . . . ?
C46 C47 C48 C49 1.4(8) . . . . ?
C46 C51 C50 C49 -1.2(8) . . . . ?
C5 Ni1 C2 N2 72.8(8) . . . . ?
C5 Ni1 C2 N3 -102.9(7) . . . . ?
C5 C6 C7 Ni1 -58.0(3) . . . . ?
C5 C6 C7 C8 5.2(5) . . . . ?
C5 C9 C8 Ni1 60.0(3) . . . . ?
C5 C9 C8 C7 1.2(5) . . . . ?
C13 Ni2 C10 N5 103.9(4) . . . . ?
C13 Ni2 C10 N4 -75.9(4) . . . . ?
C14 Ni2 C10 N5 143.4(4) . . . . ?
C14 Ni2 C10 N4 -36.4(4) . . . . ?
C14 C15 C16 Ni2 -63.8(3) . . . . ?
C14 C15 C16 C17 0.5(5) . . . . ?
C14 C13 C17 Ni2 62.7(3) . . . . ?
C14 C13 C17 C16 4.7(5) . . . . ?
C33 C28 C29 C30 -2.1(6) . . . . ?
C33 C28 C29 C34 176.2(4) . . . . ?
C33 C32 C31 C30 1.6(7) . . . . ?
C33 C32 C31 C35 -177.1(4) . . . . ?
C4 N3 C19 C20 100.8(5) . . . . ?
C4 N3 C19 C24 -77.6(5) . . . . ?
C4 N3 C2 Ni1 175.6(3) . . . . ?
C4 N3 C2 N2 -1.1(5) . . . . ?
C6 Ni1 C2 N2 71.3(5) . . . . ?
C6 Ni1 C2 N3 -104.4(4) . . . . ?
C6 C5 C9 Ni1 64.5(3) . . . . ?
C6 C5 C9 C8 2.0(5) . . . . ?
C6 C7 C8 Ni1 -63.3(3) . . . . ?
C6 C7 C8 C9 -4.0(5) . . . . ?
C3 N2 C28 C29 92.1(5) . . . . ?
C3 N2 C28 C33 -80.3(5) . . . . ?
C3 N2 C2 Ni1 -175.3(3) . . . . ?
C3 N2 C2 N3 1.1(5) . . . . ?
C7 Ni1 C2 N2 104.7(4) . . . . ?
C7 Ni1 C2 N3 -71.0(4) . . . . ?
C11 N4 C37 C42 85.8(5) . . . . ?
C11 N4 C37 C38 -90.2(5) . . . . ?
C11 N4 C10 Ni2 178.9(3) . . . . ?
C11 N4 C10 N5 -0.9(5) . . . . ?
C12 N5 C10 Ni2 -178.9(3) . . . . ?
C12 N5 C10 N4 0.9(5) . . . . ?
C12 N5 C46 C47 100.6(5) . . . . ?
C12 N5 C46 C51 -76.8(6) . . . . ?
C1 N1 C55 C56 77.3(7) . . . . ?
C1 N1 C55 C60 -104.9(6) . . . . ?
C47 C46 C51 C50 3.2(7) . . . . ?
C47 C46 C51 C54 -175.2(5) . . . . ?
C16 Ni2 C10 N5 54.1(8) . . . . ?
C16 Ni2 C10 N4 -125.7(6) . . . . ?
C16 C15 C14 Ni2 62.0(3) . . . . ?
C16 C15 C14 C13 2.4(5) . . . . ?
C17 Ni2 C10 N5 67.6(4) . . . . ?
C17 Ni2 C10 N4 -112.2(4) . . . . ?
C17 C13 C14 Ni2 -63.3(3) . . . . ?
C17 C13 C14 C15 -4.4(5) . . . . ?
C24 C19 C20 C21 -3.0(6) . . . . ?
C24 C19 C20 C25 175.4(4) . . . . ?
C24 C23 C22 C21 -1.0(8) . . . . ?
C24 C23 C22 C26 -179.7(5) . . . . ?
C51 C46 C47 C48 -3.3(7) . . . . ?
C51 C46 C47 C52 175.2(5) . . . . ?
C45 C42 C41 C40 -176.2(4) . . . . ?
C55 N1 C1 P1 -179.5(4) . . . . ?
C55 N1 C1 S1 1.6(7) . . . . ?
C55 C56 C57 C58 0.1(10) . . . . ?
C55 C60 C59 C58 1.9(12) . . . . ?
C9 Ni1 C2 N2 167.3(3) . . . . ?
C9 Ni1 C2 N3 -8.4(5) . . . . ?
C9 C5 C6 Ni1 -63.4(3) . . . . ?
C9 C5 C6 C7 -4.4(5) . . . . ?
C43 C38 C39 C40 177.4(5) . . . . ?
C34 C29 C30 C31 -176.6(5) . . . . ?
C8 Ni1 C2 N2 144.4(4) . . . . ?
C8 Ni1 C2 N3 -31.3(4) . . . . ?
C36 C33 C32 C31 176.1(4) . . . . ?
C48 C49 C50 C51 -0.6(9) . . . . ?
C50 C49 C48 C47 0.5(9) . . . . ?
C25 C20 C21 C22 -175.6(5) . . . . ?
C56 C55 C60 C59 -0.5(10) . . . . ?
C56 C57 C58 C59 1.3(11) . . . . ?
C54 C51 C50 C49 177.3(5) . . . . ?
C52 C47 C48 C49 -177.1(5) . . . . ?
C44 C40 C39 C38 -178.8(5) . . . . ?
C57 C58 C59 C60 -2.4(13) . . . . ?
C27 C24 C23 C22 -179.1(5) . . . . ?
C60 C55 C56 C57 -0.5(9) . . . . ?
C61 C62 C63 C64 0.7(12) . . . . ?
C61 C66 C65 C64 3.3(15) . . . . ?
C62 C61 C66 C65 -3.1(13) . . . . ?
C66 C61 C62 C63 1.1(12) . . . . ?
C65 C64 C63 C62 -0.7(12) . . . . ?
C53 C49 C48 C47 179.4(6) . . . . ?
C53 C49 C50 C51 -179.5(6) . . . . ?
C63 C64 C65 C66 -1.3(14) . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C69 C68 C73 C72 0.0 . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C71 C72 C73 C68 0.0 . . . . ?
C73 C68 C69 C70 0.0 . . . . ?
C67 C61 C62 C63 179.7(8) . . . . ?
C67 C61 C66 C65 178.4(9) . . . . ?
C74 C68 C69 C70 175.8(11) . . . . ?
C74 C68 C73 C72 -176.0(10) . . . . ?
C74A C68A C69A C70A -171(3) . . . . ?
C74A C68A C73A C72A 171(3) . . . . ?
C68A C69A C70A C71A 0.0 . . . . ?
C69A C68A C73A C72A 0.0 . . . . ?
C69A C70A C71A C72A 0.0 . . . . ?
C70A C71A C72A C73A 0.0 . . . . ?
C71A C72A C73A C68A 0.0 . . . . ?
C73A C68A C69A C70A 0.0 . . . . ?
C75 C76 C77 C78 0.0 . . . . ?
C75 C76 C77 C81 -175.6(18) . . . . ?
C76 C75 C79 C80 0.0 . . . . ?
C76 C77 C78 C80 0.0 . . . . ?
C77 C78 C80 C79 0.0 . . . . ?
C78 C80 C79 C75 0.0 . . . . ?
C79 C75 C76 C77 0.0 . . . . ?
C81 C77 C78 C80 175.7(17) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7 2 -9 0.0704 7.0000 2.0000 -9.0000 0.1443 -0.0094 0.9942
-5 -7 5 0.1065 -5.0000 -7.0000 5.0000 0.5362 0.0072 -0.8833
-1 8 4 0.0842 -1.0000 8.0000 4.0000 -0.9952 -0.0345 0.0936
3 8 -2 0.0800 3.0000 8.0000 -2.0000 -0.7587 -0.0062 0.6471
-2 6 -10 0.1129 -2.0000 6.0000 -10.0000 -0.2158 0.8494 0.4492
-6 5 -6 0.0987 -6.0000 5.0000 -6.0000 -0.2668 0.9249 -0.0707
-9 2 1 0.0835 -9.0000 2.0000 1.0000 -0.2328 0.7097 -0.7003
3 -6 9 0.1068 3.0000 -6.0000 9.0000 0.2546 -0.8721 -0.3294
7 3 -9 0.0656 7.0000 3.0000 -9.0000 0.0400 0.0057 1.0348
2 -8 6 0.1154 2.0000 -8.0000 6.0000 0.5870 -0.6420 -0.3820
0 -9 -1 0.0975 0.0000 -9.0000 -1.0000 0.9795 -0.0769 -0.3282
2 6 6 0.0614 2.0000 6.0000 6.0000 -0.8734 -0.4299 0.1863
5 6 0 0.0663 5.0000 6.0000 -0.0000 -0.6350 -0.3196 0.6571
-5 1 11 0.0960 -5.0000 1.0000 11.0000 -0.5422 -0.2282 -0.7812
-2 -6 -6 0.1170 -2.0000 -6.0000 -6.0000 0.8734 0.4299 -0.1863
-2 0 12 0.0771 -2.0000 0.0000 12.0000 -0.4840 -0.5491 -0.6107
3 3 9 0.0591 3.0000 3.0000 9.0000 -0.6842 -0.7358 0.0359
7 4 -1 0.0640 7.0000 4.0000 -1.0000 -0.3894 -0.4546 0.7785
-7 1 -7 0.0962 -7.0000 1.0000 -7.0000 0.1930 1.0058 -0.2786
3 0 -12 0.0927 3.0000 -0.0000 -12.0000 0.4822 0.4670 0.6935
-7 3 -5 0.0814 -7.0000 3.0000 -5.0000 -0.0969 0.9173 -0.2717

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# 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_ap
_database_code_depnum_ccdc_archive 'CCDC 1446073'
_audit_update_record             
;
2016-01-07 deposited with the CCDC.
2016-04-11 downloaded from the CCDC.
;
_audit_creation_date             2016-01-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            '[CpNi(IMes)]2(P4C(S)NPh)](tol)2'
_chemical_name_systematic        2b
_chemical_formula_moiety         'C59 H63 N5 Ni2 P4 S, 2(C7 H8)'
_chemical_formula_sum            'C73 H79 N5 Ni2 P4 S'
_chemical_formula_weight         1299.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C146 H158 N10 Ni4 P8 S2'
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.4533(2)
_cell_length_b                   15.5940(3)
_cell_length_c                   19.3068(3)
_cell_angle_alpha                104.2274(14)
_cell_angle_beta                 103.1281(14)
_cell_angle_gamma                106.3708(16)
_cell_volume                     3305.17(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12410
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      72.9320
_cell_measurement_theta_min      3.9960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.269
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.1613
_exptl_crystal_size_mid          0.0986
_exptl_crystal_size_min          0.0723
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31085
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         73.474
_diffrn_reflns_theta_min         3.903
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -112.00  -14.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.7064  -37.0000 -120.0000 196

#__ type_ start__ end____ width___ exp.time_
  2 omega  -98.00   -2.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.7064  125.0000  120.0000 192

#__ type_ start__ end____ width___ exp.time_
  3 omega  -67.00   35.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.7064   37.0000   60.0000 204

#__ type_ start__ end____ width___ exp.time_
  4 omega   33.00  140.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -77.0000 -150.0000 214

#__ type_ start__ end____ width___ exp.time_
  5 omega   30.00   60.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000   90.0000 60

#__ type_ start__ end____ width___ exp.time_
  6 omega   33.00   67.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000  120.0000 68

#__ type_ start__ end____ width___ exp.time_
  7 omega   83.00  158.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   30.0000  -30.0000 150

#__ type_ start__ end____ width___ exp.time_
  8 omega   32.00  121.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800 -125.0000   30.0000 178

#__ type_ start__ end____ width___ exp.time_
  9 omega   31.00   69.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000 -180.0000 76

#__ type_ start__ end____ width___ exp.time_
 10 omega   36.00   67.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000 -150.0000 62

#__ type_ start__ end____ width___ exp.time_
 11 omega   28.00  134.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -77.0000   30.0000 212

#__ type_ start__ end____ width___ exp.time_
 12 omega   32.00   65.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000  150.0000 66

#__ type_ start__ end____ width___ exp.time_
 13 omega   55.00  121.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800 -125.0000 -150.0000 132

#__ type_ start__ end____ width___ exp.time_
 14 omega   73.00  132.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   77.0000   90.0000 118

#__ type_ start__ end____ width___ exp.time_
 15 omega   46.00  155.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   15.0000   90.0000 218

#__ type_ start__ end____ width___ exp.time_
 16 omega -119.00   -7.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.7064  -77.0000  -30.0000 224

#__ type_ start__ end____ width___ exp.time_
 17 omega -115.00  -11.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.7064  -57.0000  150.0000 208

#__ type_ start__ end____ width___ exp.time_
 18 omega -119.00   -7.00   0.5000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.7064  -77.0000   60.0000 224

#__ type_ start__ end____ width___ exp.time_
 19 omega   77.00  158.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000  -90.0000 162

#__ type_ start__ end____ width___ exp.time_
 20 omega   76.00  158.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   30.0000 -180.0000 164

#__ type_ start__ end____ width___ exp.time_
 21 omega   29.00   69.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000  -30.0000 80

#__ type_ start__ end____ width___ exp.time_
 22 omega   77.00  118.50   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   61.0000    0.0000 83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0376650000
_diffrn_orient_matrix_UB_12      -0.0585750000
_diffrn_orient_matrix_UB_13      -0.0840813000
_diffrn_orient_matrix_UB_21      -0.1043812000
_diffrn_orient_matrix_UB_22      0.0345862000
_diffrn_orient_matrix_UB_23      -0.0164477000
_diffrn_orient_matrix_UB_31      0.0786717000
_diffrn_orient_matrix_UB_32      0.0853469000
_diffrn_orient_matrix_UB_33      -0.0142209000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10283
_reflns_number_total             12849
_reflns_odcompleteness_completeness 99.46
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         1.050
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         12849
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0574
_refine_ls_restrained_S_all      1.032
_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)+(0.1181P)²+1.5554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1647
_refine_ls_wR_factor_ref         0.1792
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C73-C67 \\sim C73A-C67A
 with sigma of 0.02
 C73A-C72A \\sim C73A-C68A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C67) = Uanis(C67A) = Uanis(C68) = Uanis(C68A) = Uanis(C69) = Uanis(C69A)
= Uanis(C70) = Uanis(C70A) = Uanis(C71) = Uanis(C71A) = Uanis(C72) =
Uanis(C72A) = Uanis(C73) = Uanis(C73A)
4. Others
 Fixed Sof: C67A(0.21) C68A(0.21) H68A(0.21) C69A(0.21) H69A(0.21) C70A(0.21)
 H70A(0.21) C71A(0.21) H71A(0.21) C72A(0.21) H72A(0.21) C73A(0.21) H73A(0.21)
 H73B(0.21) H73C(0.21) C67(0.79) C68(0.79) H68(0.79) C69(0.79) H69(0.79)
 C70(0.79) H70(0.79) C71(0.79) H71(0.79) C72(0.79) H72(0.79) C73(0.79)
 H73D(0.79) H73E(0.79) H73F(0.79)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21),
  C22(H22), C23(H23), C26(H26), C28(H28), C35(H35), C37(H37), C44(H44),
 C46(H46), C53(H53), C55(H55), C68A(H68A), C69A(H69A), C70A(H70A), C71A(H71A),
 C72A(H72A), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C68(H68),
 C69(H69), C70(H70), C71(H71), C72(H72)
5.b Fitted hexagon refined as free rotating group:
 C67A(C68A,C69A,C70A,C71A,C72A), C67(C68,C69,C70,C71,C72)
5.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C48(H48A,H48B,H48C), C49(H49A,
 H49B,H49C), C50(H50A,H50B,H50C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C),
 C59(H59A,H59B,H59C), C73A(H73A,H73B,H73C), C66(H66A,H66B,H66C), C73(H73D,H73E,
 H73F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.59436(5) 0.34857(4) 0.84584(3) 0.02760(14) Uani 1 1 d . . . . .
Ni2 Ni 0.84197(4) 0.29567(3) 0.55859(3) 0.02466(14) Uani 1 1 d . . . . .
S1 S 0.31078(7) 0.24316(6) 0.66662(5) 0.03654(19) Uani 1 1 d . . . . .
P1 P 0.56062(7) 0.25614(5) 0.72971(4) 0.02760(17) Uani 1 1 d . . . . .
P4 P 0.63087(7) 0.36393(5) 0.61268(4) 0.02728(17) Uani 1 1 d . . . . .
P2 P 0.72321(7) 0.33337(6) 0.70969(4) 0.02788(17) Uani 1 1 d . . . . .
P3 P 0.68540(7) 0.23953(5) 0.59307(4) 0.02745(17) Uani 1 1 d . . . . .
N1 N 0.4834(2) 0.32212(18) 0.61540(14) 0.0272(5) Uani 1 1 d . . . . .
N2 N 0.7287(2) 0.17595(18) 0.40040(14) 0.0280(5) Uani 1 1 d . . . . .
N3 N 0.7799(2) 0.09533(17) 0.46849(14) 0.0258(5) Uani 1 1 d . . . . .
N4 N 0.5632(3) 0.2157(2) 0.92924(15) 0.0342(6) Uani 1 1 d . . . . .
N5 N 0.7114(3) 0.2206(2) 0.88983(16) 0.0370(6) Uani 1 1 d . . . . .
C1 C 0.4501(3) 0.2802(2) 0.66487(17) 0.0281(6) Uani 1 1 d . . . . .
C2 C 0.7829(2) 0.1849(2) 0.47330(16) 0.0248(6) Uani 1 1 d . . . . .
C3 C 0.6937(3) 0.0837(2) 0.35284(17) 0.0326(7) Uani 1 1 d . . . . .
H3 H 0.6554 0.0612 0.3011 0.039 Uiso 1 1 calc R . . . .
C4 C 0.7251(3) 0.0327(2) 0.39505(18) 0.0324(6) Uani 1 1 d . . . . .
H4 H 0.7127 -0.0317 0.3785 0.039 Uiso 1 1 calc R . . . .
C5 C 0.9030(3) 0.4454(2) 0.61519(19) 0.0327(7) Uani 1 1 d . . . . .
H5 H 0.8545 0.4768 0.6302 0.039 Uiso 1 1 calc R . . . .
C6 C 0.9665(3) 0.4020(2) 0.65875(18) 0.0327(7) Uani 1 1 d . . . . .
H6 H 0.9652 0.3997 0.7062 0.039 Uiso 1 1 calc R . . . .
C7 C 1.0303(3) 0.3642(2) 0.6172(2) 0.0349(7) Uani 1 1 d . . . . .
H7 H 1.0825 0.3351 0.6331 0.042 Uiso 1 1 calc R . . . .
C8 C 1.0012(3) 0.3780(2) 0.5468(2) 0.0368(7) Uani 1 1 d . . . . .
H8 H 1.0268 0.3553 0.5068 0.044 Uiso 1 1 calc R . . . .
C9 C 0.9262(3) 0.4326(2) 0.5466(2) 0.0369(7) Uani 1 1 d . . . . .
H9 H 0.8984 0.4551 0.5084 0.044 Uiso 1 1 calc R . . . .
C10 C 0.6250(3) 0.2591(2) 0.88966(17) 0.0317(6) Uani 1 1 d . . . . .
C11 C 0.6090(4) 0.1526(3) 0.9532(2) 0.0457(9) Uani 1 1 d . . . . .
H11 H 0.5812 0.1156 0.9810 0.055 Uiso 1 1 calc R . . . .
C12 C 0.7022(4) 0.1559(3) 0.9279(2) 0.0468(9) Uani 1 1 d . . . . .
H12 H 0.7510 0.1212 0.9348 0.056 Uiso 1 1 calc R . . . .
C13 C 0.4885(3) 0.4347(2) 0.83815(19) 0.0358(7) Uani 1 1 d . . . . .
H13 H 0.4107 0.4134 0.8071 0.043 Uiso 1 1 calc R . . . .
C14 C 0.5257(3) 0.4401(2) 0.91362(19) 0.0382(7) Uani 1 1 d . . . . .
H14 H 0.4772 0.4232 0.9420 0.046 Uiso 1 1 calc R . . . .
C15 C 0.6524(3) 0.4766(2) 0.93923(19) 0.0406(8) Uani 1 1 d . . . . .
H15 H 0.7002 0.4849 0.9868 0.049 Uiso 1 1 calc R . . . .
C16 C 0.6925(3) 0.4977(2) 0.8810(2) 0.0391(7) Uani 1 1 d . . . . .
H16 H 0.7706 0.5258 0.8837 0.047 Uiso 1 1 calc R . . . .
C17 C 0.5915(3) 0.4679(2) 0.81737(19) 0.0373(7) Uani 1 1 d . . . . .
H17 H 0.5920 0.4696 0.7696 0.045 Uiso 1 1 calc R . . . .
C18 C 0.4005(3) 0.3368(2) 0.55767(17) 0.0268(6) Uani 1 1 d . . . . .
C19 C 0.4163(3) 0.4284(2) 0.55721(19) 0.0337(7) Uani 1 1 d . . . . .
H19 H 0.4774 0.4795 0.5949 0.040 Uiso 1 1 calc R . . . .
C20 C 0.3410(3) 0.4438(3) 0.5006(2) 0.0389(7) Uani 1 1 d . . . . .
H20 H 0.3515 0.5051 0.5003 0.047 Uiso 1 1 calc R . . . .
C21 C 0.2499(3) 0.3675(3) 0.4442(2) 0.0389(7) Uani 1 1 d . . . . .
H21 H 0.1993 0.3777 0.4061 0.047 Uiso 1 1 calc R . . . .
C22 C 0.2346(3) 0.2759(3) 0.44475(19) 0.0356(7) Uani 1 1 d . . . . .
H22 H 0.1735 0.2249 0.4071 0.043 Uiso 1 1 calc R . . . .
C23 C 0.3103(3) 0.2602(2) 0.50140(17) 0.0298(6) Uani 1 1 d . . . . .
H23 H 0.3004 0.1989 0.5015 0.036 Uiso 1 1 calc R . . . .
C24 C 0.7154(3) 0.2523(2) 0.37382(16) 0.0276(6) Uani 1 1 d . . . . .
C25 C 0.6130(3) 0.2731(2) 0.37099(16) 0.0290(6) Uani 1 1 d . . . . .
C26 C 0.6008(3) 0.3450(2) 0.34277(18) 0.0320(6) Uani 1 1 d . . . . .
H26 H 0.5331 0.3599 0.3403 0.038 Uiso 1 1 calc R . . . .
C27 C 0.6873(3) 0.3953(2) 0.31822(18) 0.0321(6) Uani 1 1 d . . . . .
C28 C 0.7871(3) 0.3720(2) 0.32139(18) 0.0335(7) Uani 1 1 d . . . . .
H28 H 0.8454 0.4054 0.3053 0.040 Uiso 1 1 calc R . . . .
C29 C 0.8025(3) 0.2996(2) 0.34818(18) 0.0323(6) Uani 1 1 d . . . . .
C30 C 0.5171(3) 0.2182(3) 0.3956(2) 0.0370(7) Uani 1 1 d . . . . .
H30A H 0.4880 0.1525 0.3656 0.055 Uiso 1 1 calc GR . . . .
H30B H 0.4537 0.2422 0.3892 0.055 Uiso 1 1 calc GR . . . .
H30C H 0.5484 0.2251 0.4477 0.055 Uiso 1 1 calc GR . . . .
C31 C 0.6713(3) 0.4732(3) 0.2883(2) 0.0388(7) Uani 1 1 d . . . . .
H31A H 0.5918 0.4528 0.2555 0.058 Uiso 1 1 calc GR . . . .
H31B H 0.7253 0.4876 0.2607 0.058 Uiso 1 1 calc GR . . . .
H31C H 0.6867 0.5288 0.3296 0.058 Uiso 1 1 calc GR . . . .
C32 C 0.9093(3) 0.2721(3) 0.3464(2) 0.0448(9) Uani 1 1 d . . . . .
H32A H 0.9346 0.2543 0.3898 0.067 Uiso 1 1 calc GR . . . .
H32B H 0.9721 0.3250 0.3468 0.067 Uiso 1 1 calc GR . . . .
H32C H 0.8891 0.2196 0.3014 0.067 Uiso 1 1 calc GR . . . .
C33 C 0.8340(3) 0.0676(2) 0.52947(16) 0.0262(6) Uani 1 1 d . . . . .
C34 C 0.7615(3) 0.0097(2) 0.55803(17) 0.0266(6) Uani 1 1 d . . . . .
C35 C 0.8157(3) -0.0183(2) 0.61513(17) 0.0288(6) Uani 1 1 d . . . . .
H35 H 0.7689 -0.0576 0.6345 0.035 Uiso 1 1 calc R . . . .
C36 C 0.9377(3) 0.0105(2) 0.64422(18) 0.0314(6) Uani 1 1 d . . . . .
C37 C 1.0068(3) 0.0668(2) 0.61335(18) 0.0303(6) Uani 1 1 d . . . . .
H37 H 1.0886 0.0865 0.6325 0.036 Uiso 1 1 calc R . . . .
C38 C 0.9567(3) 0.0947(2) 0.55427(18) 0.0283(6) Uani 1 1 d . . . . .
C39 C 0.6288(3) -0.0221(2) 0.52747(19) 0.0330(7) Uani 1 1 d . . . . .
H39A H 0.6066 0.0312 0.5237 0.049 Uiso 1 1 calc GR . . . .
H39B H 0.5944 -0.0484 0.5608 0.049 Uiso 1 1 calc GR . . . .
H39C H 0.6008 -0.0693 0.4785 0.049 Uiso 1 1 calc GR . . . .
C40 C 0.9942(3) -0.0197(3) 0.7072(2) 0.0438(8) Uani 1 1 d . . . . .
H40A H 1.0164 0.0296 0.7545 0.066 Uiso 1 1 calc GR . . . .
H40B H 1.0631 -0.0312 0.6996 0.066 Uiso 1 1 calc GR . . . .
H40C H 0.9390 -0.0766 0.7076 0.066 Uiso 1 1 calc GR . . . .
C41 C 1.0330(3) 0.1458(2) 0.5162(2) 0.0338(7) Uani 1 1 d . . . . .
H41A H 1.1008 0.1274 0.5193 0.051 Uiso 1 1 calc GR . . . .
H41B H 1.0583 0.2129 0.5408 0.051 Uiso 1 1 calc GR . . . .
H41C H 0.9886 0.1298 0.4643 0.051 Uiso 1 1 calc GR . . . .
C42 C 0.4605(3) 0.2291(2) 0.94508(19) 0.0351(7) Uani 1 1 d . . . . .
C43 C 0.4749(3) 0.2896(2) 1.01594(18) 0.0353(7) Uani 1 1 d . . . . .
C44 C 0.3727(3) 0.2959(2) 1.0316(2) 0.0395(8) Uani 1 1 d . . . . .
H44 H 0.3798 0.3365 1.0780 0.047 Uiso 1 1 calc R . . . .
C45 C 0.2613(3) 0.2436(3) 0.9803(2) 0.0416(8) Uani 1 1 d . . . . .
C46 C 0.2521(3) 0.1853(3) 0.9103(2) 0.0435(8) Uani 1 1 d . . . . .
H46 H 0.1776 0.1511 0.8750 0.052 Uiso 1 1 calc R . . . .
C47 C 0.3503(3) 0.1763(3) 0.8914(2) 0.0384(7) Uani 1 1 d . . . . .
C48 C 0.5942(4) 0.3475(3) 1.0732(2) 0.0428(8) Uani 1 1 d . . . . .
H48A H 0.6103 0.3169 1.1098 0.064 Uiso 1 1 calc GR . . . .
H48B H 0.5953 0.4093 1.0980 0.064 Uiso 1 1 calc GR . . . .
H48C H 0.6533 0.3533 1.0485 0.064 Uiso 1 1 calc GR . . . .
C49 C 0.1523(4) 0.2472(3) 1.0011(3) 0.0558(10) Uani 1 1 d . . . . .
H49A H 0.1392 0.2105 1.0337 0.084 Uiso 1 1 calc GR . . . .
H49B H 0.0853 0.2216 0.9561 0.084 Uiso 1 1 calc GR . . . .
H49C H 0.1633 0.3117 1.0265 0.084 Uiso 1 1 calc GR . . . .
C50 C 0.3376(4) 0.1114(3) 0.8152(2) 0.0486(9) Uani 1 1 d . . . . .
H50A H 0.3494 0.1476 0.7821 0.073 Uiso 1 1 calc GR . . . .
H50B H 0.2599 0.0637 0.7943 0.073 Uiso 1 1 calc GR . . . .
H50C H 0.3954 0.0817 0.8209 0.073 Uiso 1 1 calc GR . . . .
C51 C 0.8100(3) 0.2484(3) 0.8628(2) 0.0386(8) Uani 1 1 d . . . . .
C52 C 0.8100(4) 0.1904(3) 0.7949(2) 0.0418(8) Uani 1 1 d . . . . .
C53 C 0.9127(4) 0.2181(3) 0.7742(2) 0.0473(9) Uani 1 1 d . . . . .
H53 H 0.9145 0.1819 0.7286 0.057 Uiso 1 1 calc R . . . .
C54 C 1.0104(4) 0.2967(3) 0.8189(2) 0.0488(10) Uani 1 1 d . . . . .
C55 C 1.0061(4) 0.3519(4) 0.8868(2) 0.0517(10) Uani 1 1 d . . . . .
H55 H 1.0710 0.4061 0.9168 0.062 Uiso 1 1 calc R . . . .
C56 C 0.9077(4) 0.3279(3) 0.9104(2) 0.0455(9) Uani 1 1 d . . . . .
C57 C 0.7068(4) 0.1024(3) 0.7455(2) 0.0536(10) Uani 1 1 d . . . . .
H57A H 0.7288 0.0479 0.7446 0.080 Uiso 1 1 calc GR . . . .
H57B H 0.6838 0.1047 0.6953 0.080 Uiso 1 1 calc GR . . . .
H57C H 0.6419 0.0981 0.7651 0.080 Uiso 1 1 calc GR . . . .
C58 C 1.1217(4) 0.3225(4) 0.7978(3) 0.0638(13) Uani 1 1 d . . . . .
H58A H 1.1843 0.3171 0.8340 0.096 Uiso 1 1 calc GR . . . .
H58B H 1.1431 0.3864 0.7974 0.096 Uiso 1 1 calc GR . . . .
H58C H 1.1086 0.2803 0.7487 0.096 Uiso 1 1 calc GR . . . .
C59 C 0.9082(4) 0.3821(4) 0.9868(2) 0.0601(12) Uani 1 1 d . . . . .
H59A H 0.8551 0.4159 0.9807 0.090 Uiso 1 1 calc GR . . . .
H59B H 0.9865 0.4262 1.0156 0.090 Uiso 1 1 calc GR . . . .
H59C H 0.8833 0.3387 1.0126 0.090 Uiso 1 1 calc GR . . . .
C67A C 0.699(2) -0.065(2) 0.9530(13) 0.1231(14) Uani 0.21 1 d D . P A 2
C68A C 0.807(2) 0.002(2) 1.0010(11) 0.1231(14) Uani 0.21 1 d DG . P A 2
H68A H 0.8188 0.0260 1.0523 0.148 Uiso 0.21 1 calc R . P A 2
C69A C 0.898(2) 0.0336(18) 0.9723(14) 0.1231(14) Uani 0.21 1 d G . P A 2
H69A H 0.9703 0.0788 1.0045 0.148 Uiso 0.21 1 calc R . P A 2
C70A C 0.881(3) -0.002(2) 0.8956(15) 0.1231(14) Uani 0.21 1 d G . P A 2
H70A H 0.9415 0.0190 0.8764 0.148 Uiso 0.21 1 calc R . P A 2
C71A C 0.773(3) -0.070(2) 0.8476(11) 0.1231(14) Uani 0.21 1 d G . P A 2
H71A H 0.7612 -0.0936 0.7963 0.148 Uiso 0.21 1 calc R . P A 2
C72A C 0.682(2) -0.101(2) 0.8763(12) 0.1231(14) Uani 0.21 1 d DG . P A 2
H72A H 0.6097 -0.1464 0.8442 0.148 Uiso 0.21 1 calc R . P A 2
C73A C 0.585(3) -0.081(3) 0.9823(19) 0.1231(14) Uani 0.21 1 d D . P A 2
H73A H 0.6102 -0.0522 1.0361 0.185 Uiso 0.21 1 calc GR . P A 2
H73B H 0.5416 -0.1473 0.9686 0.185 Uiso 0.21 1 calc GR . P A 2
H73C H 0.5345 -0.0517 0.9594 0.185 Uiso 0.21 1 calc GR . P A 2
C60 C 0.8660(6) 0.6918(5) 0.7873(3) 0.0801(16) Uani 1 1 d . . . . .
C61 C 0.9566(8) 0.7811(5) 0.8207(4) 0.100(2) Uani 1 1 d . . . . .
H61 H 0.9380 0.8353 0.8231 0.120 Uiso 1 1 calc R . . . .
C62 C 1.0721(7) 0.7901(6) 0.8501(4) 0.104(2) Uani 1 1 d . . . . .
H62 H 1.1302 0.8502 0.8722 0.125 Uiso 1 1 calc R . . . .
C63 C 1.1021(7) 0.7150(7) 0.8475(3) 0.097(2) Uani 1 1 d . . . . .
H63 H 1.1813 0.7235 0.8671 0.117 Uiso 1 1 calc R . . . .
C64 C 1.0216(9) 0.6261(6) 0.8172(4) 0.099(2) Uani 1 1 d . . . . .
H64 H 1.0436 0.5737 0.8164 0.119 Uiso 1 1 calc R . . . .
C65 C 0.9009(8) 0.6158(5) 0.7865(4) 0.096(2) Uani 1 1 d . . . . .
H65 H 0.8440 0.5552 0.7650 0.115 Uiso 1 1 calc R . . . .
C66 C 0.7388(7) 0.6832(7) 0.7565(5) 0.109(2) Uani 1 1 d . . . . .
H66A H 0.7051 0.6901 0.7966 0.163 Uiso 1 1 calc GR . . . .
H66B H 0.6948 0.6222 0.7187 0.163 Uiso 1 1 calc GR . . . .
H66C H 0.7359 0.7318 0.7346 0.163 Uiso 1 1 calc GR . . . .
C67 C 0.6130(6) -0.0990(6) 0.8766(4) 0.1231(14) Uani 0.79 1 d D . P B 1
C68 C 0.6798(8) -0.0709(6) 0.9519(4) 0.1231(14) Uani 0.79 1 d G . P B 1
H68 H 0.6428 -0.0808 0.9875 0.148 Uiso 0.79 1 calc R . P B 1
C69 C 0.8019(8) -0.0280(6) 0.9740(3) 0.1231(14) Uani 0.79 1 d G . P B 1
H69 H 0.8466 -0.0092 1.0245 0.148 Uiso 0.79 1 calc R . P B 1
C70 C 0.8571(6) -0.0131(5) 0.9208(4) 0.1231(14) Uani 0.79 1 d G . P B 1
H70 H 0.9388 0.0156 0.9356 0.148 Uiso 0.79 1 calc R . P B 1
C71 C 0.7903(8) -0.0412(6) 0.8455(4) 0.1231(14) Uani 0.79 1 d G . P B 1
H71 H 0.8273 -0.0313 0.8098 0.148 Uiso 0.79 1 calc R . P B 1
C72 C 0.6683(7) -0.0841(5) 0.8233(3) 0.1231(14) Uani 0.79 1 d G . P B 1
H72 H 0.6236 -0.1029 0.7729 0.148 Uiso 0.79 1 calc R . P B 1
C73 C 0.4725(11) -0.1298(8) 0.8501(6) 0.1231(14) Uani 0.79 1 d D . P B 1
H73D H 0.4397 -0.1779 0.8703 0.185 Uiso 0.79 1 calc GR . P B 1
H73E H 0.4420 -0.1544 0.7961 0.185 Uiso 0.79 1 calc GR . P B 1
H73F H 0.4514 -0.0759 0.8682 0.185 Uiso 0.79 1 calc GR . P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 P1 2.2188(8) . ?
Ni1 C10 1.882(3) . ?
Ni1 C13 2.138(3) . ?
Ni1 C14 2.182(3) . ?
Ni1 C15 2.141(3) . ?
Ni1 C16 2.146(4) . ?
Ni1 C17 2.073(3) . ?
Ni2 P3 2.2192(9) . ?
Ni2 C2 1.890(3) . ?
Ni2 C5 2.143(3) . ?
Ni2 C6 2.123(3) . ?
Ni2 C7 2.171(3) . ?
Ni2 C8 2.132(3) . ?
Ni2 C9 2.192(3) . ?
S1 C1 1.678(3) . ?
P1 P2 2.2157(11) . ?
P1 C1 1.828(3) . ?
P4 P2 2.1969(11) . ?
P4 P3 2.2060(11) . ?
P4 N1 1.785(3) . ?
P2 P3 2.2233(10) . ?
N1 C1 1.359(4) . ?
N1 C18 1.448(4) . ?
N2 C2 1.369(4) . ?
N2 C3 1.385(4) . ?
N2 C24 1.442(4) . ?
N3 C2 1.366(4) . ?
N3 C4 1.391(4) . ?
N3 C33 1.443(4) . ?
N4 C10 1.365(4) . ?
N4 C11 1.390(5) . ?
N4 C42 1.438(4) . ?
N5 C10 1.372(4) . ?
N5 C12 1.381(5) . ?
N5 C51 1.438(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.341(5) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.438(5) . ?
C5 C9 1.398(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.395(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.412(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.430(5) . ?
C9 H9 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.350(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.398(5) . ?
C13 C17 1.426(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.435(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.402(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.413(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.389(4) . ?
C18 C23 1.386(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.386(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.389(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.389(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.392(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.395(4) . ?
C24 C29 1.391(5) . ?
C25 C26 1.392(5) . ?
C25 C30 1.505(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.392(5) . ?
C27 C28 1.383(5) . ?
C27 C31 1.510(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.394(5) . ?
C29 C32 1.514(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.395(4) . ?
C33 C38 1.396(4) . ?
C34 C35 1.388(4) . ?
C34 C39 1.509(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.389(5) . ?
C36 C37 1.390(5) . ?
C36 C40 1.508(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.398(5) . ?
C38 C41 1.501(4) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.397(5) . ?
C42 C47 1.390(5) . ?
C43 C44 1.397(5) . ?
C43 C48 1.501(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.382(6) . ?
C45 C46 1.391(6) . ?
C45 C49 1.510(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.388(5) . ?
C47 C50 1.511(5) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C52 1.398(5) . ?
C51 C56 1.395(6) . ?
C52 C53 1.410(6) . ?
C52 C57 1.500(6) . ?
C53 H53 0.9300 . ?
C53 C54 1.375(7) . ?
C54 C55 1.401(6) . ?
C54 C58 1.508(6) . ?
C55 H55 0.9300 . ?
C55 C56 1.389(6) . ?
C56 C59 1.505(5) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C67A C68A 1.3900 . ?
C67A C72A 1.3900 . ?
C67A C73A 1.63(2) . ?
C68A H68A 0.9300 . ?
C68A C69A 1.3900 . ?
C69A H69A 0.9300 . ?
C69A C70A 1.3900 . ?
C70A H70A 0.9300 . ?
C70A C71A 1.3900 . ?
C71A H71A 0.9300 . ?
C71A C72A 1.3900 . ?
C72A H72A 0.9300 . ?
C73A H73A 0.9600 . ?
C73A H73B 0.9600 . ?
C73A H73C 0.9600 . ?
C60 C61 1.404(10) . ?
C60 C65 1.370(10) . ?
C60 C66 1.515(10) . ?
C61 H61 0.9300 . ?
C61 C62 1.374(11) . ?
C62 H62 0.9300 . ?
C62 C63 1.319(11) . ?
C63 H63 0.9300 . ?
C63 C64 1.348(11) . ?
C64 H64 0.9300 . ?
C64 C65 1.431(11) . ?
C65 H65 0.9300 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 C68 1.3900 . ?
C67 C72 1.3900 . ?
C67 C73 1.598(13) . ?
C68 H68 0.9300 . ?
C68 C69 1.3900 . ?
C69 H69 0.9300 . ?
C69 C70 1.3900 . ?
C70 H70 0.9300 . ?
C70 C71 1.3900 . ?
C71 H71 0.9300 . ?
C71 C72 1.3900 . ?
C72 H72 0.9300 . ?
C73 H73D 0.9600 . ?
C73 H73E 0.9600 . ?
C73 H73F 0.9600 . ?

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
C10 Ni1 P1 93.44(9) . . ?
C10 Ni1 C13 143.37(14) . . ?
C10 Ni1 C14 111.39(13) . . ?
C10 Ni1 C15 104.45(14) . . ?
C10 Ni1 C16 128.54(15) . . ?
C10 Ni1 C17 167.59(15) . . ?
C13 Ni1 P1 107.47(10) . . ?
C13 Ni1 C14 37.76(13) . . ?
C13 Ni1 C15 64.50(14) . . ?
C13 Ni1 C16 65.31(14) . . ?
C14 Ni1 P1 143.10(10) . . ?
C15 Ni1 P1 158.35(11) . . ?
C15 Ni1 C14 38.76(15) . . ?
C15 Ni1 C16 38.19(15) . . ?
C16 Ni1 P1 120.36(10) . . ?
C16 Ni1 C14 64.54(14) . . ?
C17 Ni1 P1 95.85(10) . . ?
C17 Ni1 C13 39.56(14) . . ?
C17 Ni1 C14 64.75(13) . . ?
C17 Ni1 C15 64.83(14) . . ?
C17 Ni1 C16 39.10(15) . . ?
C2 Ni2 P3 89.59(9) . . ?
C2 Ni2 C5 154.72(13) . . ?
C2 Ni2 C6 157.11(13) . . ?
C2 Ni2 C7 120.67(12) . . ?
C2 Ni2 C8 103.55(12) . . ?
C2 Ni2 C9 118.95(13) . . ?
C5 Ni2 P3 103.44(9) . . ?
C5 Ni2 C7 64.17(12) . . ?
C5 Ni2 C9 37.61(13) . . ?
C6 Ni2 P3 103.84(9) . . ?
C6 Ni2 C5 39.40(13) . . ?
C6 Ni2 C7 37.89(12) . . ?
C6 Ni2 C8 64.23(13) . . ?
C6 Ni2 C9 64.60(13) . . ?
C7 Ni2 P3 134.45(10) . . ?
C7 Ni2 C9 64.21(14) . . ?
C8 Ni2 P3 166.79(9) . . ?
C8 Ni2 C5 63.91(12) . . ?
C8 Ni2 C7 38.30(14) . . ?
C8 Ni2 C9 38.59(13) . . ?
C9 Ni2 P3 132.66(10) . . ?
P2 P1 Ni1 98.96(4) . . ?
C1 P1 Ni1 108.28(10) . . ?
C1 P1 P2 100.48(10) . . ?
P2 P4 P3 60.66(3) . . ?
N1 P4 P2 99.75(9) . . ?
N1 P4 P3 105.97(9) . . ?
P1 P2 P3 97.83(4) . . ?
P4 P2 P1 95.28(4) . . ?
P4 P2 P3 59.88(3) . . ?
Ni2 P3 P2 106.38(4) . . ?
P4 P3 Ni2 99.54(4) . . ?
P4 P3 P2 59.47(3) . . ?
C1 N1 P4 124.9(2) . . ?
C1 N1 C18 122.7(2) . . ?
C18 N1 P4 112.34(19) . . ?
C2 N2 C3 111.3(2) . . ?
C2 N2 C24 125.6(2) . . ?
C3 N2 C24 123.0(2) . . ?
C2 N3 C4 111.9(3) . . ?
C2 N3 C33 125.6(2) . . ?
C4 N3 C33 122.3(2) . . ?
C10 N4 C11 112.3(3) . . ?
C10 N4 C42 126.4(3) . . ?
C11 N4 C42 121.3(3) . . ?
C10 N5 C12 111.7(3) . . ?
C10 N5 C51 126.9(3) . . ?
C12 N5 C51 121.0(3) . . ?
S1 C1 P1 117.68(18) . . ?
N1 C1 S1 123.6(2) . . ?
N1 C1 P1 118.6(2) . . ?
N2 C2 Ni2 127.0(2) . . ?
N3 C2 Ni2 129.8(2) . . ?
N3 C2 N2 103.2(2) . . ?
N2 C3 H3 126.3 . . ?
C4 C3 N2 107.5(3) . . ?
C4 C3 H3 126.3 . . ?
N3 C4 H4 126.9 . . ?
C3 C4 N3 106.2(3) . . ?
C3 C4 H4 126.9 . . ?
Ni2 C5 H5 123.3 . . ?
C6 C5 Ni2 69.56(17) . . ?
C6 C5 H5 125.6 . . ?
C9 C5 Ni2 73.12(18) . . ?
C9 C5 H5 125.6 . . ?
C9 C5 C6 108.8(3) . . ?
Ni2 C6 H6 121.7 . . ?
C5 C6 Ni2 71.04(17) . . ?
C5 C6 H6 126.0 . . ?
C7 C6 Ni2 72.92(19) . . ?
C7 C6 C5 108.0(3) . . ?
C7 C6 H6 126.0 . . ?
Ni2 C7 H7 126.7 . . ?
C6 C7 Ni2 69.19(18) . . ?
C6 C7 H7 126.3 . . ?
C6 C7 C8 107.4(3) . . ?
C8 C7 Ni2 69.37(19) . . ?
C8 C7 H7 126.3 . . ?
Ni2 C8 H8 121.0 . . ?
C7 C8 Ni2 72.33(19) . . ?
C7 C8 H8 125.3 . . ?
C7 C8 C9 109.4(3) . . ?
C9 C8 Ni2 72.98(18) . . ?
C9 C8 H8 125.3 . . ?
Ni2 C9 H9 127.0 . . ?
C5 C9 Ni2 69.27(18) . . ?
C5 C9 C8 106.2(3) . . ?
C5 C9 H9 126.9 . . ?
C8 C9 Ni2 68.43(18) . . ?
C8 C9 H9 126.9 . . ?
N4 C10 Ni1 127.2(2) . . ?
N4 C10 N5 102.9(3) . . ?
N5 C10 Ni1 130.0(3) . . ?
N4 C11 H11 127.0 . . ?
C12 C11 N4 106.0(3) . . ?
C12 C11 H11 127.0 . . ?
N5 C12 H12 126.4 . . ?
C11 C12 N5 107.1(3) . . ?
C11 C12 H12 126.4 . . ?
Ni1 C13 H13 124.8 . . ?
C14 C13 Ni1 72.81(18) . . ?
C14 C13 H13 126.2 . . ?
C14 C13 C17 107.6(3) . . ?
C17 C13 Ni1 67.74(18) . . ?
C17 C13 H13 126.2 . . ?
Ni1 C14 H14 126.7 . . ?
C13 C14 Ni1 69.43(18) . . ?
C13 C14 H14 126.3 . . ?
C13 C14 C15 107.4(3) . . ?
C15 C14 Ni1 69.08(18) . . ?
C15 C14 H14 126.3 . . ?
Ni1 C15 H15 122.9 . . ?
C14 C15 Ni1 72.16(19) . . ?
C14 C15 H15 125.5 . . ?
C16 C15 Ni1 71.10(19) . . ?
C16 C15 C14 109.1(3) . . ?
C16 C15 H15 125.5 . . ?
Ni1 C16 H16 126.5 . . ?
C15 C16 Ni1 70.7(2) . . ?
C15 C16 H16 126.6 . . ?
C15 C16 C17 106.7(3) . . ?
C17 C16 Ni1 67.65(19) . . ?
C17 C16 H16 126.6 . . ?
Ni1 C17 H17 120.3 . . ?
C13 C17 Ni1 72.70(19) . . ?
C13 C17 H17 125.5 . . ?
C16 C17 Ni1 73.3(2) . . ?
C16 C17 C13 109.0(3) . . ?
C16 C17 H17 125.5 . . ?
C19 C18 N1 119.1(3) . . ?
C23 C18 N1 120.5(3) . . ?
C23 C18 C19 120.4(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C18 C23 C22 119.4(3) . . ?
C18 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C25 C24 N2 119.0(3) . . ?
C29 C24 N2 118.9(3) . . ?
C29 C24 C25 122.1(3) . . ?
C24 C25 C30 121.5(3) . . ?
C26 C25 C24 117.7(3) . . ?
C26 C25 C30 120.8(3) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.8(3) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C31 120.3(3) . . ?
C28 C27 C26 118.7(3) . . ?
C28 C27 C31 121.0(3) . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.6(3) . . ?
C29 C28 H28 119.2 . . ?
C24 C29 C28 118.1(3) . . ?
C24 C29 C32 121.8(3) . . ?
C28 C29 C32 120.0(3) . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N3 118.8(3) . . ?
C34 C33 C38 122.5(3) . . ?
C38 C33 N3 118.6(3) . . ?
C33 C34 C39 121.2(3) . . ?
C35 C34 C33 117.7(3) . . ?
C35 C34 C39 121.2(3) . . ?
C34 C35 H35 119.0 . . ?
C34 C35 C36 122.0(3) . . ?
C36 C35 H35 119.0 . . ?
C35 C36 C37 118.6(3) . . ?
C35 C36 C40 120.8(3) . . ?
C37 C36 C40 120.6(3) . . ?
C36 C37 H37 119.1 . . ?
C36 C37 C38 121.8(3) . . ?
C38 C37 H37 119.1 . . ?
C33 C38 C37 117.4(3) . . ?
C33 C38 C41 122.1(3) . . ?
C37 C38 C41 120.3(3) . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 N4 118.5(3) . . ?
C47 C42 N4 118.7(3) . . ?
C47 C42 C43 122.7(3) . . ?
C42 C43 C48 122.4(3) . . ?
C44 C43 C42 117.2(3) . . ?
C44 C43 C48 120.4(3) . . ?
C43 C44 H44 118.9 . . ?
C45 C44 C43 122.1(3) . . ?
C45 C44 H44 118.9 . . ?
C44 C45 C46 118.3(3) . . ?
C44 C45 C49 120.7(4) . . ?
C46 C45 C49 120.9(4) . . ?
C45 C46 H46 118.9 . . ?
C47 C46 C45 122.2(4) . . ?
C47 C46 H46 118.9 . . ?
C42 C47 C50 121.4(3) . . ?
C46 C47 C42 117.5(3) . . ?
C46 C47 C50 121.1(4) . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 N5 119.6(4) . . ?
C56 C51 N5 117.4(3) . . ?
C56 C51 C52 122.6(3) . . ?
C51 C52 C53 116.9(4) . . ?
C51 C52 C57 122.5(4) . . ?
C53 C52 C57 120.6(3) . . ?
C52 C53 H53 118.8 . . ?
C54 C53 C52 122.4(4) . . ?
C54 C53 H53 118.8 . . ?
C53 C54 C55 118.4(4) . . ?
C53 C54 C58 121.6(4) . . ?
C55 C54 C58 119.9(5) . . ?
C54 C55 H55 119.1 . . ?
C56 C55 C54 121.8(4) . . ?
C56 C55 H55 119.1 . . ?
C51 C56 C59 120.6(4) . . ?
C55 C56 C51 117.8(3) . . ?
C55 C56 C59 121.5(4) . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 H58A 109.5 . . ?
C54 C58 H58B 109.5 . . ?
C54 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C68A C67A C72A 120.0 . . ?
C68A C67A C73A 119.0(8) . . ?
C72A C67A C73A 119.0(8) . . ?
C67A C68A H68A 120.0 . . ?
C67A C68A C69A 120.0 . . ?
C69A C68A H68A 120.0 . . ?
C68A C69A H69A 120.0 . . ?
C68A C69A C70A 120.0 . . ?
C70A C69A H69A 120.0 . . ?
C69A C70A H70A 120.0 . . ?
C71A C70A C69A 120.0 . . ?
C71A C70A H70A 120.0 . . ?
C70A C71A H71A 120.0 . . ?
C70A C71A C72A 120.0 . . ?
C72A C71A H71A 120.0 . . ?
C67A C72A H72A 120.0 . . ?
C71A C72A C67A 120.0 . . ?
C71A C72A H72A 120.0 . . ?
C67A C73A H73A 109.5 . . ?
C67A C73A H73B 109.5 . . ?
C67A C73A H73C 109.5 . . ?
H73A C73A H73B 109.5 . . ?
H73A C73A H73C 109.5 . . ?
H73B C73A H73C 109.5 . . ?
C61 C60 C66 120.6(7) . . ?
C65 C60 C61 115.6(7) . . ?
C65 C60 C66 123.8(7) . . ?
C60 C61 H61 119.3 . . ?
C62 C61 C60 121.3(7) . . ?
C62 C61 H61 119.3 . . ?
C61 C62 H62 119.4 . . ?
C63 C62 C61 121.1(8) . . ?
C63 C62 H62 119.4 . . ?
C62 C63 H63 118.9 . . ?
C62 C63 C64 122.1(8) . . ?
C64 C63 H63 118.9 . . ?
C63 C64 H64 121.4 . . ?
C63 C64 C65 117.3(7) . . ?
C65 C64 H64 121.4 . . ?
C60 C65 C64 122.6(7) . . ?
C60 C65 H65 118.7 . . ?
C64 C65 H65 118.7 . . ?
C60 C66 H66A 109.5 . . ?
C60 C66 H66B 109.5 . . ?
C60 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C72 120.0 . . ?
C68 C67 C73 122.1(7) . . ?
C72 C67 C73 116.9(7) . . ?
C67 C68 H68 120.0 . . ?
C67 C68 C69 120.0 . . ?
C69 C68 H68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 C68 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 C69 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 120.0 . . ?
C70 C71 C72 120.0 . . ?
C72 C71 H71 120.0 . . ?
C67 C72 H72 120.0 . . ?
C71 C72 C67 120.0 . . ?
C71 C72 H72 120.0 . . ?
C67 C73 H73D 109.5 . . ?
C67 C73 H73E 109.5 . . ?
C67 C73 H73F 109.5 . . ?
H73D C73 H73E 109.5 . . ?
H73D C73 H73F 109.5 . . ?
H73E C73 H73F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 P1 C1 S1 -71.05(18) . . . . ?
Ni1 P1 C1 N1 112.5(2) . . . . ?
Ni1 C13 C14 C15 58.9(2) . . . . ?
Ni1 C13 C17 C16 -64.8(2) . . . . ?
Ni1 C14 C15 C16 61.9(2) . . . . ?
Ni1 C15 C16 C17 58.3(2) . . . . ?
Ni1 C16 C17 C13 64.4(2) . . . . ?
Ni2 C5 C6 C7 64.0(2) . . . . ?
Ni2 C5 C9 C8 -58.7(2) . . . . ?
Ni2 C6 C7 C8 59.1(2) . . . . ?
Ni2 C7 C8 C9 64.1(2) . . . . ?
Ni2 C8 C9 C5 59.2(2) . . . . ?
P1 Ni1 C10 N4 -117.7(3) . . . . ?
P1 Ni1 C10 N5 61.6(3) . . . . ?
P4 N1 C1 S1 179.05(16) . . . . ?
P4 N1 C1 P1 -4.7(3) . . . . ?
P4 N1 C18 C19 -60.0(3) . . . . ?
P4 N1 C18 C23 116.7(3) . . . . ?
P2 P1 C1 S1 -174.23(15) . . . . ?
P2 P1 C1 N1 9.3(2) . . . . ?
P2 P4 N1 C1 -2.8(3) . . . . ?
P2 P4 N1 C18 177.80(18) . . . . ?
P3 Ni2 C2 N2 103.3(2) . . . . ?
P3 Ni2 C2 N3 -74.7(3) . . . . ?
P3 P4 N1 C1 59.3(3) . . . . ?
P3 P4 N1 C18 -120.10(18) . . . . ?
N1 C18 C19 C20 177.2(3) . . . . ?
N1 C18 C23 C22 -177.4(3) . . . . ?
N2 C3 C4 N3 -0.3(4) . . . . ?
N2 C24 C25 C26 -177.9(3) . . . . ?
N2 C24 C25 C30 0.5(4) . . . . ?
N2 C24 C29 C28 178.8(3) . . . . ?
N2 C24 C29 C32 0.9(5) . . . . ?
N3 C33 C34 C35 178.1(2) . . . . ?
N3 C33 C34 C39 -1.4(4) . . . . ?
N3 C33 C38 C37 -179.9(3) . . . . ?
N3 C33 C38 C41 -4.2(4) . . . . ?
N4 C11 C12 N5 0.3(5) . . . . ?
N4 C42 C43 C44 -175.5(3) . . . . ?
N4 C42 C43 C48 5.7(5) . . . . ?
N4 C42 C47 C46 175.3(3) . . . . ?
N4 C42 C47 C50 -4.7(5) . . . . ?
N5 C51 C52 C53 -175.6(3) . . . . ?
N5 C51 C52 C57 4.1(5) . . . . ?
N5 C51 C56 C55 176.2(3) . . . . ?
N5 C51 C56 C59 -0.4(5) . . . . ?
C1 N1 C18 C19 120.6(3) . . . . ?
C1 N1 C18 C23 -62.7(4) . . . . ?
C2 N2 C3 C4 0.1(4) . . . . ?
C2 N2 C24 C25 -92.5(4) . . . . ?
C2 N2 C24 C29 90.8(4) . . . . ?
C2 N3 C4 C3 0.4(4) . . . . ?
C2 N3 C33 C34 111.5(3) . . . . ?
C2 N3 C33 C38 -72.6(4) . . . . ?
C3 N2 C2 Ni2 -178.2(2) . . . . ?
C3 N2 C2 N3 0.1(3) . . . . ?
C3 N2 C24 C25 91.8(4) . . . . ?
C3 N2 C24 C29 -84.9(4) . . . . ?
C4 N3 C2 Ni2 178.0(2) . . . . ?
C4 N3 C2 N2 -0.3(3) . . . . ?
C4 N3 C33 C34 -73.5(4) . . . . ?
C4 N3 C33 C38 102.4(3) . . . . ?
C5 Ni2 C2 N2 -18.7(5) . . . . ?
C5 Ni2 C2 N3 163.4(3) . . . . ?
C5 C6 C7 Ni2 -62.8(2) . . . . ?
C5 C6 C7 C8 -3.8(4) . . . . ?
C6 Ni2 C2 N2 -130.0(3) . . . . ?
C6 Ni2 C2 N3 52.0(5) . . . . ?
C6 C5 C9 Ni2 60.7(2) . . . . ?
C6 C5 C9 C8 2.0(4) . . . . ?
C6 C7 C8 Ni2 -58.9(2) . . . . ?
C6 C7 C8 C9 5.1(4) . . . . ?
C7 Ni2 C2 N2 -112.7(3) . . . . ?
C7 Ni2 C2 N3 69.4(3) . . . . ?
C7 C8 C9 Ni2 -63.6(2) . . . . ?
C7 C8 C9 C5 -4.4(4) . . . . ?
C8 Ni2 C2 N2 -75.4(3) . . . . ?
C8 Ni2 C2 N3 106.7(3) . . . . ?
C9 Ni2 C2 N2 -37.1(3) . . . . ?
C9 Ni2 C2 N3 144.9(3) . . . . ?
C9 C5 C6 Ni2 -63.0(2) . . . . ?
C9 C5 C6 C7 1.1(4) . . . . ?
C10 N4 C11 C12 -0.2(4) . . . . ?
C10 N4 C42 C43 -99.7(4) . . . . ?
C10 N4 C42 C47 84.9(4) . . . . ?
C10 N5 C12 C11 -0.3(5) . . . . ?
C10 N5 C51 C52 -106.1(4) . . . . ?
C10 N5 C51 C56 80.6(4) . . . . ?
C11 N4 C10 Ni1 179.4(3) . . . . ?
C11 N4 C10 N5 0.0(4) . . . . ?
C11 N4 C42 C43 81.6(4) . . . . ?
C11 N4 C42 C47 -93.9(4) . . . . ?
C12 N5 C10 Ni1 -179.2(3) . . . . ?
C12 N5 C10 N4 0.2(4) . . . . ?
C12 N5 C51 C52 81.4(4) . . . . ?
C12 N5 C51 C56 -91.8(4) . . . . ?
C13 Ni1 C10 N4 8.1(4) . . . . ?
C13 Ni1 C10 N5 -172.6(3) . . . . ?
C13 C14 C15 Ni1 -59.1(2) . . . . ?
C13 C14 C15 C16 2.8(4) . . . . ?
C14 Ni1 C10 N4 34.4(3) . . . . ?
C14 Ni1 C10 N5 -146.3(3) . . . . ?
C14 C13 C17 Ni1 62.3(2) . . . . ?
C14 C13 C17 C16 -2.5(4) . . . . ?
C14 C15 C16 Ni1 -62.6(2) . . . . ?
C14 C15 C16 C17 -4.3(4) . . . . ?
C15 Ni1 C10 N4 74.6(3) . . . . ?
C15 Ni1 C10 N5 -106.1(3) . . . . ?
C15 C16 C17 Ni1 -60.2(2) . . . . ?
C15 C16 C17 C13 4.2(4) . . . . ?
C16 Ni1 C10 N4 108.3(3) . . . . ?
C16 Ni1 C10 N5 -72.4(3) . . . . ?
C17 Ni1 C10 N4 103.8(7) . . . . ?
C17 Ni1 C10 N5 -76.9(7) . . . . ?
C17 C13 C14 Ni1 -59.0(2) . . . . ?
C17 C13 C14 C15 -0.2(4) . . . . ?
C18 N1 C1 S1 -1.6(4) . . . . ?
C18 N1 C1 P1 174.6(2) . . . . ?
C18 C19 C20 C21 -0.1(5) . . . . ?
C19 C18 C23 C22 -0.7(4) . . . . ?
C19 C20 C21 C22 0.0(5) . . . . ?
C20 C21 C22 C23 -0.2(5) . . . . ?
C21 C22 C23 C18 0.6(5) . . . . ?
C23 C18 C19 C20 0.5(5) . . . . ?
C24 N2 C2 Ni2 5.7(4) . . . . ?
C24 N2 C2 N3 -176.0(3) . . . . ?
C24 N2 C3 C4 176.3(3) . . . . ?
C24 C25 C26 C27 -0.2(5) . . . . ?
C25 C24 C29 C28 2.2(5) . . . . ?
C25 C24 C29 C32 -175.7(3) . . . . ?
C25 C26 C27 C28 0.7(5) . . . . ?
C25 C26 C27 C31 -179.7(3) . . . . ?
C26 C27 C28 C29 0.2(5) . . . . ?
C27 C28 C29 C24 -1.7(5) . . . . ?
C27 C28 C29 C32 176.3(3) . . . . ?
C29 C24 C25 C26 -1.3(5) . . . . ?
C29 C24 C25 C30 177.1(3) . . . . ?
C30 C25 C26 C27 -178.6(3) . . . . ?
C31 C27 C28 C29 -179.3(3) . . . . ?
C33 N3 C2 Ni2 -6.6(4) . . . . ?
C33 N3 C2 N2 175.1(3) . . . . ?
C33 N3 C4 C3 -175.2(3) . . . . ?
C33 C34 C35 C36 0.8(4) . . . . ?
C34 C33 C38 C37 -4.2(4) . . . . ?
C34 C33 C38 C41 171.5(3) . . . . ?
C34 C35 C36 C37 -1.9(4) . . . . ?
C34 C35 C36 C40 178.9(3) . . . . ?
C35 C36 C37 C38 0.0(5) . . . . ?
C36 C37 C38 C33 3.0(4) . . . . ?
C36 C37 C38 C41 -172.8(3) . . . . ?
C38 C33 C34 C35 2.4(4) . . . . ?
C38 C33 C34 C39 -177.1(3) . . . . ?
C39 C34 C35 C36 -179.7(3) . . . . ?
C40 C36 C37 C38 179.1(3) . . . . ?
C42 N4 C10 Ni1 0.6(5) . . . . ?
C42 N4 C10 N5 -178.9(3) . . . . ?
C42 N4 C11 C12 178.7(3) . . . . ?
C42 C43 C44 C45 1.2(5) . . . . ?
C43 C42 C47 C46 0.0(5) . . . . ?
C43 C42 C47 C50 -179.9(3) . . . . ?
C43 C44 C45 C46 -1.9(5) . . . . ?
C43 C44 C45 C49 175.9(3) . . . . ?
C44 C45 C46 C47 1.7(6) . . . . ?
C45 C46 C47 C42 -0.7(5) . . . . ?
C45 C46 C47 C50 179.2(4) . . . . ?
C47 C42 C43 C44 -0.2(5) . . . . ?
C47 C42 C43 C48 -179.0(3) . . . . ?
C48 C43 C44 C45 -180.0(3) . . . . ?
C49 C45 C46 C47 -176.1(4) . . . . ?
C51 N5 C10 Ni1 7.8(5) . . . . ?
C51 N5 C10 N4 -172.8(3) . . . . ?
C51 N5 C12 C11 173.2(3) . . . . ?
C51 C52 C53 C54 1.7(5) . . . . ?
C52 C51 C56 C55 3.1(5) . . . . ?
C52 C51 C56 C59 -173.4(4) . . . . ?
C52 C53 C54 C55 -1.2(6) . . . . ?
C52 C53 C54 C58 176.8(4) . . . . ?
C53 C54 C55 C56 1.6(6) . . . . ?
C54 C55 C56 C51 -2.5(6) . . . . ?
C54 C55 C56 C59 174.0(4) . . . . ?
C56 C51 C52 C53 -2.7(5) . . . . ?
C56 C51 C52 C57 177.0(4) . . . . ?
C57 C52 C53 C54 -178.0(4) . . . . ?
C58 C54 C55 C56 -176.4(4) . . . . ?
C67A C68A C69A C70A 0.0 . . . . ?
C68A C67A C72A C71A 0.0 . . . . ?
C68A C69A C70A C71A 0.0 . . . . ?
C69A C70A C71A C72A 0.0 . . . . ?
C70A C71A C72A C67A 0.0 . . . . ?
C72A C67A C68A C69A 0.0 . . . . ?
C73A C67A C68A C69A -164(3) . . . . ?
C73A C67A C72A C71A 164(3) . . . . ?
C60 C61 C62 C63 0.4(12) . . . . ?
C61 C60 C65 C64 -0.2(9) . . . . ?
C61 C62 C63 C64 -1.0(12) . . . . ?
C62 C63 C64 C65 1.0(10) . . . . ?
C63 C64 C65 C60 -0.3(9) . . . . ?
C65 C60 C61 C62 0.2(10) . . . . ?
C66 C60 C61 C62 178.9(7) . . . . ?
C66 C60 C65 C64 -178.9(6) . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C68 C67 C72 C71 0.0 . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C70 C71 C72 C67 0.0 . . . . ?
C72 C67 C68 C69 0.0 . . . . ?
C73 C67 C68 C69 -167.9(8) . . . . ?
C73 C67 C72 C71 168.5(7) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2 1 9 0.0431 1.9977 0.9889 9.0042 -0.8903 -0.3224 0.1135
1 -2 12 0.0410 0.9966 -2.0100 12.0018 -0.9289 -0.3709 -0.2638
-3 -7 9 0.0390 -3.0035 -6.9983 8.9950 -0.2333 -0.0765 -0.9615
0 -9 7 0.0506 -0.0015 -8.9982 6.9917 -0.0607 -0.4261 -0.8675
-8 0 3 0.0546 -8.0039 0.0065 3.0017 0.0487 0.7863 -0.6718
3 7 -9 0.0585 3.0035 6.9983 -8.9950 0.2333 0.0765 0.9615
4 1 8 0.0541 3.9987 0.9875 8.0037 -0.8814 -0.5149 0.2850
1 3 -12 0.0368 1.0041 3.0068 -12.0007 0.7951 0.1966 0.5063
-3 -3 -7 0.0213 -2.9985 -2.9877 -7.0058 0.8770 0.3249 -0.3913
-3 10 -4 0.0614 -3.0007 9.9981 -3.9892 -0.1372 0.7246 0.6740
8 -4 -4 0.0831 8.0046 -4.0021 -4.0069 0.2698 -0.9080 0.3452
2 7 3 0.0441 1.9991 6.9888 3.0093 -0.7377 -0.0165 0.7110
-1 2 11 0.0279 -1.0042 1.9897 11.0064 -1.0042 -0.0074 -0.0657
8 -1 -1 0.0768 8.0033 -1.0074 -1.0022 -0.1582 -0.8538 0.5579
7 -8 -2 0.0775 7.0039 -7.9991 -2.0109 0.3738 -0.9747 -0.1031

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
