# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_p17268hm
_database_code_depnum_ccdc_archive 'CCDC 1578145'
_audit_update_record             
;
2017-10-05 deposited with the CCDC.
2017-12-20 downloaded from the CCDC.
;
_audit_creation_date             2017-08-19
_audit_creation_method           
;
Olex2 1.2
(compiled Aug 10 2017 17:28:52 for OlexSys, GUI svn.r5375),
SHELXL-2016,
and manual edit
;
_shelxl_version_number           2014-2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C56 H40 Cl4 Ni P4), 5(C7 H8), C5 H12'
_chemical_formula_sum            'C152 H132 Cl8 Ni2 P8'
_chemical_formula_weight         2607.35
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   15.3354(8)
_cell_length_b                   26.2108(16)
_cell_length_c                   16.4415(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.332(2)
_cell_angle_gamma                90
_cell_volume                     6430.6(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9490
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.55
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.893
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  0.9729
_exptl_absorpt_correction_T_min  0.8997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0864 before and 0.0699 after correction. The Ratio of minimum to maximum transmission is 0.9136. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            60598
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.778
_diffrn_reflns_theta_min         2.258
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CMOS Area Detector'
_diffrn_detector_type            'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_source_power             0.05
_diffrn_source_voltage           50
_diffrn_source_current           1
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.933
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.934
_reflns_number_gt                53170
_reflns_number_total             60598
_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       'SAINT V8.38A (Bruker-AXS, 2016)'
_computing_data_collection       'BIS V6.2.1/2016-03-01'
_computing_data_reduction        'SAINT V8.38A (Bruker-AXS, 2016)'
_computing_molecular_graphics    'DIAMOND 3 (Crystal Impact, 1999)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.210
_refine_diff_density_min         -1.348
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details 
;
 Flack x determined using 21733 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1539
_refine_ls_number_reflns         60598
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0571
_refine_ls_restrained_S_all      1.043
_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)+(0.0532P)²+6.6014P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1373
_refine_special_details          
;Refined as a 2-component twin related by inversion.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.,Twin
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6276(7)
 0.3724(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C1(H1), C8(H8), C15(H15), C22(H22), C29(H29), C36(H36), C43(H43), C50(H50),
 C57(H57), C64(H64), C71(H71), C78(H78), C85(H85), C92(H92), C99(H99),
 C106(H106)
3.b Secondary CH2 refined with riding coordinates:
 C149(H14D,H14E), C150(H15A,H15B), C151(H15C,H15D)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C17(H17), C18(H18), C19(H19), C20(H20), C24(H24), C25(H25), C26(H26), C27(H27),
  C31(H31), C32(H32), C33(H33), C34(H34), C38(H38), C39(H39), C40(H40),
 C41(H41), C45(H45), C46(H46), C47(H47), C48(H48), C52(H52), C53(H53), C54(H54),
  C55(H55), C59(H59), C60(H60), C61(H61), C62(H62), C66(H66), C67(H67),
 C68(H68), C69(H69), C73(H73), C74(H74), C75(H75), C76(H76), C80(H80), C81(H81),
  C82(H82), C83(H83), C87(H87), C88(H88), C89(H89), C90(H90), C94(H94),
 C95(H95), C96(H96), C97(H97), C101(H101), C102(H102), C103(H103), C104(H104),
 C108(H108), C109(H109), C110(H110), C111(H111), C115(H115), C116(H116),
 C117(H117), C118(H118), C119(H119), C122(H122), C123(H123), C124(H124),
 C125(H125), C126(H126), C129(H129), C130(H130), C131(H131), C132(H132),
 C133(H133), C136(H136), C137(H137), C138(H138), C139(H139), C140(H140),
 C143(H143), C144(H144), C145(H145), C146(H146), C147(H147)
3.d Idealised Me refined as rotating group:
 C113(H11A,H11B,H11C), C120(H12A,H12B,H12C), C127(H12D,H12E,H12F), C134(H13A,
 H13B,H13C), C141(H14F,H14G,H14H), C148(H14A,H14B,H14C), C152(H15E,H15F,H15G)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.46776(3) 0.53334(2) 0.68163(3) 0.00966(8) Uani 1 1 d . . . . .
Cl1 Cl 0.48031(7) 0.66370(3) 0.65172(6) 0.01585(15) Uani 1 1 d . . . . .
Cl2 Cl 0.68145(6) 0.52437(4) 0.64518(6) 0.01544(15) Uani 1 1 d . . . . .
Cl3 Cl 0.41769(7) 0.49261(4) 0.86641(5) 0.01626(15) Uani 1 1 d . . . . .
Cl4 Cl 0.29165(6) 0.45925(4) 0.57336(6) 0.01653(15) Uani 1 1 d . . . . .
P1 P 0.45198(7) 0.59329(3) 0.59237(6) 0.01053(15) Uani 1 1 d . . . . .
P2 P 0.60789(6) 0.53975(4) 0.73417(6) 0.01070(15) Uani 1 1 d . . . . .
P3 P 0.38345(7) 0.54299(3) 0.76660(6) 0.01102(15) Uani 1 1 d . . . . .
P4 P 0.42639(6) 0.45976(4) 0.63600(6) 0.01137(15) Uani 1 1 d . . . . .
C1 C 0.3521(2) 0.60580(14) 0.5035(2) 0.0114(5) Uani 1 1 d . . . . .
H1 H 0.292224 0.606778 0.517834 0.014 Uiso 1 1 calc R . . . .
C2 C 0.3804(2) 0.65353(13) 0.4646(2) 0.0118(6) Uani 1 1 d . . . . .
C3 C 0.3302(3) 0.69582(15) 0.4337(2) 0.0166(7) Uani 1 1 d . . . . .
H3 H 0.268556 0.697665 0.434514 0.020 Uiso 1 1 calc R . . . .
C4 C 0.3719(3) 0.73618(16) 0.4009(3) 0.0198(7) Uani 1 1 d . . . . .
H4 H 0.338043 0.765482 0.378997 0.024 Uiso 1 1 calc R . . . .
C5 C 0.4622(3) 0.73348(15) 0.4004(3) 0.0186(7) Uani 1 1 d . . . . .
H5 H 0.489689 0.761097 0.378436 0.022 Uiso 1 1 calc R . . . .
C6 C 0.5131(3) 0.69063(15) 0.4318(3) 0.0171(7) Uani 1 1 d . . . . .
H6 H 0.574821 0.688893 0.431233 0.020 Uiso 1 1 calc R . . . .
C7 C 0.4719(2) 0.65061(14) 0.4638(2) 0.0126(6) Uani 1 1 d . . . . .
C8 C 0.5116(2) 0.60111(14) 0.5034(2) 0.0118(6) Uani 1 1 d . . . . .
H8 H 0.578498 0.598568 0.518310 0.014 Uiso 1 1 calc R . . . .
C9 C 0.4613(2) 0.55793(14) 0.4523(2) 0.0114(5) Uani 1 1 d . . . . .
C9AA C 0.5306(3) 0.39188(15) 0.7168(2) 0.0147(6) Uani 1 1 d . . . . .
C10 C 0.4941(3) 0.51912(15) 0.4091(2) 0.0142(6) Uani 1 1 d . . . . .
H10 H 0.556147 0.516903 0.410073 0.017 Uiso 1 1 calc R . . . .
C11 C 0.4336(3) 0.48387(16) 0.3649(2) 0.0172(7) Uani 1 1 d . . . . .
H11 H 0.454487 0.457411 0.334730 0.021 Uiso 1 1 calc R . . . .
C12 C 0.3423(3) 0.48683(16) 0.3640(2) 0.0171(7) Uani 1 1 d . . . . .
H12 H 0.301826 0.462492 0.333320 0.021 Uiso 1 1 calc R . . . .
C13 C 0.3107(3) 0.52487(15) 0.4076(2) 0.0154(6) Uani 1 1 d . . . . .
H13 H 0.248791 0.526509 0.407511 0.018 Uiso 1 1 calc R . . . .
C14 C 0.3699(2) 0.56083(13) 0.4516(2) 0.0105(5) Uani 1 1 d . . . . .
C15 C 0.6763(2) 0.51024(14) 0.8331(2) 0.0131(6) Uani 1 1 d . . . . .
H15 H 0.671148 0.472446 0.838866 0.016 Uiso 1 1 calc R . . . .
C16 C 0.7686(2) 0.53099(16) 0.8355(2) 0.0151(6) Uani 1 1 d . . . . .
C17 C 0.8506(3) 0.50585(19) 0.8578(2) 0.0201(7) Uani 1 1 d . . . . .
H17 H 0.853679 0.470748 0.872553 0.024 Uiso 1 1 calc R . . . .
C18 C 0.9284(3) 0.5338(2) 0.8577(3) 0.0255(9) Uani 1 1 d . . . . .
H18 H 0.985253 0.517644 0.873342 0.031 Uiso 1 1 calc R . . . .
C19 C 0.9234(3) 0.5846(2) 0.8353(3) 0.0291(10) Uani 1 1 d . . . . .
H19 H 0.976938 0.603128 0.836810 0.035 Uiso 1 1 calc R . . . .
C20 C 0.8401(3) 0.60927(19) 0.8102(3) 0.0241(9) Uani 1 1 d . . . . .
H20 H 0.836786 0.644026 0.793378 0.029 Uiso 1 1 calc R . . . .
C21 C 0.7635(3) 0.58197(15) 0.8105(2) 0.0156(6) Uani 1 1 d . . . . .
C22 C 0.6666(3) 0.59874(15) 0.7867(2) 0.0156(6) Uani 1 1 d . . . . .
H22 H 0.653951 0.631424 0.754833 0.019 Uiso 1 1 calc R . . . .
C23 C 0.6293(3) 0.59397(15) 0.8641(2) 0.0148(6) Uani 1 1 d . . . . .
C24 C 0.5915(3) 0.63092(16) 0.9057(3) 0.0199(7) Uani 1 1 d . . . . .
H24 H 0.584593 0.665021 0.885632 0.024 Uiso 1 1 calc R . . . .
C25 C 0.5637(3) 0.61684(18) 0.9777(3) 0.0223(8) Uani 1 1 d . . . . .
H25 H 0.537450 0.641631 1.006872 0.027 Uiso 1 1 calc R . . . .
C26 C 0.5739(3) 0.56707(18) 1.0072(2) 0.0202(7) Uani 1 1 d . . . . .
H26 H 0.556232 0.558465 1.057130 0.024 Uiso 1 1 calc R . . . .
C27 C 0.6101(3) 0.52936(16) 0.9643(2) 0.0165(6) Uani 1 1 d . . . . .
H27 H 0.616045 0.495189 0.984055 0.020 Uiso 1 1 calc R . . . .
C28 C 0.6369(2) 0.54306(14) 0.8921(2) 0.0131(6) Uani 1 1 d . . . . .
C29 C 0.2568(2) 0.53582(14) 0.7459(2) 0.0117(5) Uani 1 1 d . . . . .
H29 H 0.230890 0.503331 0.718780 0.014 Uiso 1 1 calc R . . . .
C30 C 0.2398(3) 0.54732(15) 0.8313(2) 0.0139(6) Uani 1 1 d . . . . .
C31 C 0.1804(3) 0.52396(17) 0.8719(2) 0.0184(7) Uani 1 1 d . . . . .
H31 H 0.142047 0.497269 0.845825 0.022 Uiso 1 1 calc R . . . .
C32 C 0.1786(3) 0.5410(2) 0.9526(3) 0.0262(9) Uani 1 1 d . . . . .
H32 H 0.138817 0.525314 0.981554 0.031 Uiso 1 1 calc R . . . .
C33 C 0.2339(4) 0.5801(2) 0.9905(3) 0.0281(10) Uani 1 1 d . . . . .
H33 H 0.231364 0.591121 1.044971 0.034 Uiso 1 1 calc R . . . .
C34 C 0.2936(3) 0.60364(18) 0.9492(3) 0.0219(8) Uani 1 1 d . . . . .
H34 H 0.332004 0.630334 0.975221 0.026 Uiso 1 1 calc R . . . .
C35 C 0.2954(3) 0.58707(16) 0.8696(2) 0.0158(6) Uani 1 1 d . . . . .
C36 C 0.3543(3) 0.60522(15) 0.8126(2) 0.0142(6) Uani 1 1 d . . . . .
H36 H 0.405317 0.628273 0.837871 0.017 Uiso 1 1 calc R . . . .
C37 C 0.2907(3) 0.62354(14) 0.7327(2) 0.0127(6) Uani 1 1 d . . . . .
C38 C 0.2811(3) 0.67213(14) 0.6979(3) 0.0163(7) Uani 1 1 d . . . . .
H38 H 0.320586 0.698810 0.722014 0.020 Uiso 1 1 calc R . . . .
C39 C 0.2130(3) 0.68126(15) 0.6274(3) 0.0176(7) Uani 1 1 d . . . . .
H39 H 0.205648 0.714418 0.603445 0.021 Uiso 1 1 calc R . . . .
C40 C 0.1554(3) 0.64195(16) 0.5915(2) 0.0167(7) Uani 1 1 d . . . . .
H40 H 0.108312 0.648752 0.544076 0.020 Uiso 1 1 calc R . . . .
C41 C 0.1664(3) 0.59282(15) 0.6247(2) 0.0144(6) Uani 1 1 d . . . . .
H41 H 0.127908 0.565961 0.599516 0.017 Uiso 1 1 calc R . . . .
C42 C 0.2343(2) 0.58370(14) 0.6952(2) 0.0116(5) Uani 1 1 d . . . . .
C43 C 0.4305(3) 0.39920(14) 0.7009(2) 0.0146(6) Uani 1 1 d . . . . .
H43 H 0.404421 0.401342 0.751219 0.017 Uiso 1 1 calc R . . . .
C44 C 0.3896(3) 0.36016(14) 0.6353(3) 0.0150(6) Uani 1 1 d . . . . .
C45 C 0.3325(3) 0.32028(16) 0.6410(3) 0.0210(8) Uani 1 1 d . . . . .
H45 H 0.314255 0.313716 0.691433 0.025 Uiso 1 1 calc R . . . .
C46 C 0.3023(3) 0.28973(17) 0.5699(3) 0.0245(9) Uani 1 1 d . . . . .
H46 H 0.263785 0.261699 0.572553 0.029 Uiso 1 1 calc R . . . .
C47 C 0.3278(3) 0.29985(17) 0.4961(3) 0.0238(8) Uani 1 1 d . . . . .
H47 H 0.305399 0.279137 0.448418 0.029 Uiso 1 1 calc R . . . .
C48 C 0.3861(3) 0.34007(16) 0.4905(3) 0.0187(7) Uani 1 1 d . . . . .
H48 H 0.403637 0.346923 0.439756 0.022 Uiso 1 1 calc R . . . .
C49 C 0.4175(3) 0.36952(14) 0.5608(2) 0.0143(6) Uani 1 1 d . . . . .
C50 C 0.4806(3) 0.41448(14) 0.5722(2) 0.0131(6) Uani 1 1 d . . . . .
H50 H 0.494978 0.428763 0.520433 0.016 Uiso 1 1 calc R . . . .
C51 C 0.5596(3) 0.40065(14) 0.6426(2) 0.0136(6) Uani 1 1 d . . . . .
C52 C 0.6493(3) 0.39436(16) 0.6410(3) 0.0166(6) Uani 1 1 d . . . . .
H52 H 0.669194 0.400991 0.591374 0.020 Uiso 1 1 calc R . . . .
C53 C 0.7094(3) 0.37818(18) 0.7133(3) 0.0220(8) Uani 1 1 d . . . . .
H53 H 0.770583 0.372898 0.712817 0.026 Uiso 1 1 calc R . . . .
C54 C 0.6803(3) 0.36966(18) 0.7866(3) 0.0235(8) Uani 1 1 d . . . . .
H54 H 0.722294 0.358838 0.835542 0.028 Uiso 1 1 calc R . . . .
C55 C 0.5907(3) 0.37672(17) 0.7896(3) 0.0198(7) Uani 1 1 d . . . . .
H55 H 0.571528 0.371320 0.839839 0.024 Uiso 1 1 calc R . . . .
Ni2 Ni 0.87078(3) 0.44314(2) 0.33731(3) 0.00904(7) Uani 1 1 d . . . . .
Cl5 Cl 0.89279(7) 0.31166(3) 0.35045(6) 0.01707(16) Uani 1 1 d . . . . .
Cl6 Cl 0.75044(6) 0.50222(4) 0.46404(6) 0.01587(15) Uani 1 1 d . . . . .
Cl7 Cl 0.72750(6) 0.49688(3) 0.16478(5) 0.01469(15) Uani 1 1 d . . . . .
Cl8 Cl 1.10109(6) 0.45450(4) 0.36612(6) 0.01529(15) Uani 1 1 d . . . . .
P5 P 0.90312(7) 0.37946(3) 0.41803(6) 0.01091(15) Uani 1 1 d . . . . .
P6 P 0.85389(6) 0.51093(3) 0.40121(6) 0.01086(15) Uani 1 1 d . . . . .
P7 P 0.74308(6) 0.43935(3) 0.25413(5) 0.00972(14) Uani 1 1 d . . . . .
P8 P 0.98087(6) 0.44278(4) 0.27883(5) 0.01065(14) Uani 1 1 d . . . . .
C57 C 0.8572(2) 0.36487(14) 0.5133(2) 0.0124(6) Uani 1 1 d . . . . .
H57 H 0.790522 0.365490 0.504980 0.015 Uiso 1 1 calc R . . . .
C58 C 0.9033(3) 0.31547(15) 0.5437(2) 0.0151(6) Uani 1 1 d . . . . .
C59 C 0.8709(4) 0.27325(17) 0.5770(3) 0.0239(9) Uani 1 1 d . . . . .
H59 H 0.811271 0.272891 0.584335 0.029 Uiso 1 1 calc R . . . .
C60 C 0.9265(4) 0.23103(19) 0.5997(4) 0.0322(11) Uani 1 1 d . . . . .
H60 H 0.904785 0.201886 0.623183 0.039 Uiso 1 1 calc R . . . .
C61 C 1.0136(4) 0.23137(18) 0.5881(4) 0.0326(12) Uani 1 1 d . . . . .
H61 H 1.050649 0.202206 0.602766 0.039 Uiso 1 1 calc R . . . .
C62 C 1.0470(3) 0.27436(18) 0.5549(3) 0.0255(9) Uani 1 1 d . . . . .
H62 H 1.106347 0.274561 0.546832 0.031 Uiso 1 1 calc R . . . .
C63 C 0.9924(3) 0.31645(15) 0.5340(2) 0.0161(6) Uani 1 1 d . . . . .
C64 C 1.0121(2) 0.36726(14) 0.4975(2) 0.0135(6) Uani 1 1 d . . . . .
H64 H 1.068479 0.369401 0.476882 0.016 Uiso 1 1 calc R . . . .
C65 C 0.9982(2) 0.40807(14) 0.5585(2) 0.0127(6) Uani 1 1 d . . . . .
C66 C 1.0588(3) 0.44209(17) 0.6043(2) 0.0168(6) Uani 1 1 d . . . . .
H66 H 1.119116 0.443064 0.598865 0.020 Uiso 1 1 calc R . . . .
C67 C 1.0288(3) 0.47526(17) 0.6591(2) 0.0199(7) Uani 1 1 d . . . . .
H67 H 1.069744 0.498549 0.691916 0.024 Uiso 1 1 calc R . . . .
C68 C 0.9407(3) 0.47466(17) 0.6662(2) 0.0198(7) Uani 1 1 d . . . . .
H68 H 0.922201 0.497685 0.703556 0.024 Uiso 1 1 calc R . . . .
C69 C 0.8790(3) 0.44110(17) 0.6199(2) 0.0168(6) Uani 1 1 d . . . . .
H69 H 0.818284 0.441193 0.624172 0.020 Uiso 1 1 calc R . . . .
C70 C 0.9087(2) 0.40711(14) 0.5666(2) 0.0123(6) Uani 1 1 d . . . . .
C71 C 0.8265(3) 0.57708(14) 0.3546(2) 0.0154(6) Uani 1 1 d . . . . .
H71 H 0.774467 0.579468 0.305303 0.018 Uiso 1 1 calc R . . . .
C72 C 0.8192(3) 0.60714(14) 0.4310(2) 0.0165(7) Uani 1 1 d . . . . .
C73 C 0.7556(3) 0.64222(16) 0.4409(3) 0.0201(7) Uani 1 1 d . . . . .
H73 H 0.711085 0.653305 0.393954 0.024 Uiso 1 1 calc R . . . .
C74 C 0.7571(3) 0.66146(17) 0.5210(3) 0.0236(8) Uani 1 1 d . . . . .
H74 H 0.713202 0.685463 0.528384 0.028 Uiso 1 1 calc R . . . .
C75 C 0.8225(3) 0.64549(17) 0.5891(3) 0.0231(8) Uani 1 1 d . . . . .
H75 H 0.822971 0.658674 0.642977 0.028 Uiso 1 1 calc R . . . .
C76 C 0.8880(3) 0.61019(16) 0.5796(3) 0.0196(7) Uani 1 1 d . . . . .
H76 H 0.932971 0.599385 0.626335 0.024 Uiso 1 1 calc R . . . .
C77 C 0.8855(3) 0.59143(15) 0.5004(2) 0.0147(6) Uani 1 1 d . . . . .
C78 C 0.9417(3) 0.54999(14) 0.4750(2) 0.0130(6) Uani 1 1 d . . . . .
H78 H 0.982076 0.530898 0.521556 0.016 Uiso 1 1 calc R . . . .
C79 C 0.9846(3) 0.57063(14) 0.4073(2) 0.0140(6) Uani 1 1 d . . . . .
C80 C 1.0744(3) 0.57466(15) 0.4060(3) 0.0173(7) Uani 1 1 d . . . . .
H80 H 1.119597 0.563763 0.452553 0.021 Uiso 1 1 calc R . . . .
C81 C 1.0976(3) 0.59496(17) 0.3352(3) 0.0218(8) Uani 1 1 d . . . . .
H81 H 1.159055 0.598563 0.334367 0.026 Uiso 1 1 calc R . . . .
C82 C 1.0320(3) 0.60992(16) 0.2663(3) 0.0221(8) Uani 1 1 d . . . . .
H82 H 1.048766 0.623612 0.218575 0.027 Uiso 1 1 calc R . . . .
C83 C 0.9416(3) 0.60493(15) 0.2667(3) 0.0193(7) Uani 1 1 d . . . . .
H83 H 0.896489 0.614434 0.219103 0.023 Uiso 1 1 calc R . . . .
C84 C 0.9183(3) 0.58584(14) 0.3377(2) 0.0144(6) Uani 1 1 d . . . . .
C85 C 0.6274(2) 0.44503(13) 0.2775(2) 0.0109(5) Uani 1 1 d . . . . .
H85 H 0.615990 0.476175 0.308669 0.013 Uiso 1 1 calc R . . . .
C86 C 0.5668(2) 0.43715(14) 0.1915(2) 0.0131(6) Uani 1 1 d . . . . .
C87 C 0.4879(3) 0.46190(16) 0.1544(2) 0.0149(6) Uani 1 1 d . . . . .
H87 H 0.463200 0.487243 0.183765 0.018 Uiso 1 1 calc R . . . .
C88 C 0.4455(3) 0.44844(17) 0.0722(3) 0.0193(7) Uani 1 1 d . . . . .
H88 H 0.391542 0.465117 0.045399 0.023 Uiso 1 1 calc R . . . .
C89 C 0.4810(3) 0.41130(17) 0.0294(2) 0.0191(7) Uani 1 1 d . . . . .
H89 H 0.450812 0.402734 -0.026140 0.023 Uiso 1 1 calc R . . . .
C90 C 0.5607(3) 0.38620(15) 0.0666(2) 0.0155(6) Uani 1 1 d . . . . .
H90 H 0.585434 0.360896 0.037197 0.019 Uiso 1 1 calc R . . . .
C91 C 0.6024(2) 0.39949(14) 0.1480(2) 0.0120(6) Uani 1 1 d . . . . .
C92 C 0.6890(3) 0.37936(14) 0.2008(2) 0.0120(6) Uani 1 1 d . . . . .
H92 H 0.726388 0.357857 0.171779 0.014 Uiso 1 1 calc R . . . .
C93 C 0.6671(2) 0.35694(13) 0.2797(2) 0.0114(5) Uani 1 1 d . . . . .
C94 C 0.6754(3) 0.30728(14) 0.3091(2) 0.0143(6) Uani 1 1 d . . . . .
H94 H 0.699720 0.281654 0.280007 0.017 Uiso 1 1 calc R . . . .
C95 C 0.6477(3) 0.29521(15) 0.3817(3) 0.0176(7) Uani 1 1 d . . . . .
H95 H 0.651775 0.261011 0.401390 0.021 Uiso 1 1 calc R . . . .
C96 C 0.6138(3) 0.33307(15) 0.4259(2) 0.0162(6) Uani 1 1 d . . . . .
H96 H 0.595719 0.324466 0.475673 0.019 Uiso 1 1 calc R . . . .
C97 C 0.6065(3) 0.38338(15) 0.3975(2) 0.0140(6) Uani 1 1 d . . . . .
H97 H 0.584634 0.409293 0.427970 0.017 Uiso 1 1 calc R . . . .
C98 C 0.6319(2) 0.39484(14) 0.3236(2) 0.0117(5) Uani 1 1 d . . . . .
C99 C 0.9924(3) 0.47872(14) 0.1817(2) 0.0136(6) Uani 1 1 d . . . . .
H99 H 0.980167 0.516209 0.180903 0.016 Uiso 1 1 calc R . . . .
C100 C 1.0840(3) 0.46308(15) 0.1729(2) 0.0144(6) Uani 1 1 d . . . . .
C101 C 1.1496(3) 0.49247(16) 0.1509(3) 0.0193(7) Uani 1 1 d . . . . .
H101 H 1.139814 0.527694 0.138424 0.023 Uiso 1 1 calc R . . . .
C102 C 1.2314(3) 0.46912(18) 0.1472(3) 0.0216(8) Uani 1 1 d . . . . .
H102 H 1.277156 0.488677 0.131678 0.026 Uiso 1 1 calc R . . . .
C103 C 1.2455(3) 0.41785(18) 0.1660(3) 0.0205(7) Uani 1 1 d . . . . .
H103 H 1.301054 0.402607 0.163624 0.025 Uiso 1 1 calc R . . . .
C104 C 1.1785(3) 0.38806(16) 0.1887(3) 0.0182(7) Uani 1 1 d . . . . .
H104 H 1.188330 0.352854 0.201261 0.022 Uiso 1 1 calc R . . . .
C105 C 1.0982(3) 0.41088(15) 0.1923(2) 0.0151(6) Uani 1 1 d . . . . .
C106 C 1.0163(3) 0.38859(14) 0.2168(2) 0.0136(6) Uani 1 1 d . . . . .
H106 H 1.024122 0.354370 0.244424 0.016 Uiso 1 1 calc R . . . .
C107 C 0.9382(3) 0.39432(15) 0.1429(2) 0.0149(6) Uani 1 1 d . . . . .
C108 C 0.8817(3) 0.35711(16) 0.0994(2) 0.0172(7) Uani 1 1 d . . . . .
H108 H 0.889302 0.322196 0.114930 0.021 Uiso 1 1 calc R . . . .
C109 C 0.8134(3) 0.37253(19) 0.0323(3) 0.0227(8) Uani 1 1 d . . . . .
H109 H 0.773947 0.347779 0.001487 0.027 Uiso 1 1 calc R . . . .
C110 C 0.8025(3) 0.42352(19) 0.0099(3) 0.0228(8) Uani 1 1 d . . . . .
H110 H 0.756443 0.433005 -0.036896 0.027 Uiso 1 1 calc R . . . .
C111 C 0.8574(3) 0.46104(17) 0.0545(2) 0.0184(7) Uani 1 1 d . . . . .
H111 H 0.848883 0.495948 0.039161 0.022 Uiso 1 1 calc R . . . .
C112 C 0.9248(3) 0.44623(15) 0.1217(2) 0.0145(6) Uani 1 1 d . . . . .
C113 C 1.2238(7) 0.3874(4) 0.8276(8) 0.076(3) Uani 1 1 d . . . . .
H11A H 1.259915 0.356557 0.843332 0.114 Uiso 1 1 calc GR . . . .
H11B H 1.252573 0.416220 0.861322 0.114 Uiso 1 1 calc GR . . . .
H11C H 1.218989 0.394719 0.768249 0.114 Uiso 1 1 calc GR . . . .
C114 C 1.1317(5) 0.3792(2) 0.8426(4) 0.0384(13) Uani 1 1 d . . . . .
C115 C 1.0647(5) 0.3570(3) 0.7833(4) 0.0423(15) Uani 1 1 d . . . . .
H115 H 1.076738 0.347664 0.731104 0.051 Uiso 1 1 calc R . . . .
C116 C 0.9823(6) 0.3478(3) 0.7963(5) 0.0537(19) Uani 1 1 d . . . . .
H116 H 0.938441 0.331903 0.753553 0.064 Uiso 1 1 calc R . . . .
C117 C 0.9606(6) 0.3609(4) 0.8697(6) 0.059(2) Uani 1 1 d . . . . .
H117 H 0.902435 0.354180 0.877987 0.070 Uiso 1 1 calc R . . . .
C118 C 1.0241(6) 0.3840(3) 0.9309(5) 0.053(2) Uani 1 1 d . . . . .
H118 H 1.009626 0.394075 0.981765 0.064 Uiso 1 1 calc R . . . .
C119 C 1.1104(6) 0.3928(3) 0.9187(4) 0.0476(17) Uani 1 1 d . . . . .
H119 H 1.154677 0.407970 0.961936 0.057 Uiso 1 1 calc R . . . .
C120 C 0.7785(7) 0.7295(4) 0.2273(6) 0.081(4) Uani 1 1 d . . . . .
H12A H 0.767431 0.765500 0.212403 0.122 Uiso 1 1 calc GR . . . .
H12B H 0.823068 0.726955 0.280480 0.122 Uiso 1 1 calc GR . . . .
H12C H 0.722513 0.713371 0.232845 0.122 Uiso 1 1 calc GR . . . .
C121 C 0.8125(5) 0.7033(3) 0.1612(4) 0.0464(17) Uani 1 1 d . . . . .
C122 C 0.8936(7) 0.7160(3) 0.1448(6) 0.064(3) Uani 1 1 d . . . . .
H122 H 0.926978 0.743256 0.175165 0.076 Uiso 1 1 calc R . . . .
C123 C 0.9281(7) 0.6909(5) 0.0864(6) 0.081(4) Uani 1 1 d . . . . .
H123 H 0.984974 0.700374 0.077474 0.097 Uiso 1 1 calc R . . . .
C124 C 0.8801(7) 0.6515(6) 0.0402(5) 0.085(4) Uani 1 1 d . . . . .
H124 H 0.903417 0.633846 -0.000540 0.102 Uiso 1 1 calc R . . . .
C125 C 0.7973(6) 0.6385(4) 0.0549(5) 0.066(3) Uani 1 1 d . . . . .
H125 H 0.763353 0.611755 0.023641 0.079 Uiso 1 1 calc R . . . .
C126 C 0.7641(5) 0.6639(3) 0.1140(4) 0.0466(16) Uani 1 1 d . . . . .
H126 H 0.707236 0.654539 0.123205 0.056 Uiso 1 1 calc R . . . .
C127 C 1.1112(4) 0.2683(2) 0.3293(4) 0.0326(11) Uani 1 1 d . . . . .
H12D H 1.161942 0.281179 0.308429 0.049 Uiso 1 1 calc GR . . . .
H12E H 1.132792 0.243992 0.374683 0.049 Uiso 1 1 calc GR . . . .
H12F H 1.081305 0.296885 0.350171 0.049 Uiso 1 1 calc GR . . . .
C128 C 1.0459(3) 0.24216(18) 0.2595(3) 0.0263(9) Uani 1 1 d . . . . .
C129 C 1.0467(4) 0.2516(2) 0.1763(4) 0.0304(10) Uani 1 1 d . . . . .
H129 H 1.089734 0.274417 0.163454 0.036 Uiso 1 1 calc R . . . .
C130 C 0.9856(5) 0.2280(2) 0.1120(4) 0.0389(13) Uani 1 1 d . . . . .
H130 H 0.987084 0.234544 0.055522 0.047 Uiso 1 1 calc R . . . .
C131 C 0.9218(5) 0.1946(2) 0.1303(5) 0.0430(15) Uani 1 1 d . . . . .
H131 H 0.879447 0.178632 0.086414 0.052 Uiso 1 1 calc R . . . .
C132 C 0.9207(4) 0.1850(2) 0.2129(5) 0.0389(14) Uani 1 1 d . . . . .
H132 H 0.877439 0.162363 0.225914 0.047 Uiso 1 1 calc R . . . .
C133 C 0.9826(4) 0.2083(2) 0.2763(4) 0.0311(11) Uani 1 1 d . . . . .
H133 H 0.981929 0.201066 0.332740 0.037 Uiso 1 1 calc R . . . .
C134 C 0.4670(6) 0.2657(3) -0.1291(5) 0.056(2) Uani 1 1 d . . . . .
H13A H 0.428521 0.235400 -0.138359 0.083 Uiso 1 1 calc GR . . . .
H13B H 0.493889 0.270699 -0.177100 0.083 Uiso 1 1 calc GR . . . .
H13C H 0.431029 0.295684 -0.122555 0.083 Uiso 1 1 calc GR . . . .
C135 C 0.5394(4) 0.2586(2) -0.0518(4) 0.0335(11) Uani 1 1 d . . . . .
C136 C 0.5186(4) 0.2510(2) 0.0263(4) 0.0321(11) Uani 1 1 d . . . . .
H136 H 0.457696 0.250856 0.030127 0.038 Uiso 1 1 calc R . . . .
C137 C 0.5857(5) 0.2436(2) 0.0975(4) 0.0333(11) Uani 1 1 d . . . . .
H137 H 0.570630 0.238399 0.149777 0.040 Uiso 1 1 calc R . . . .
C138 C 0.6742(4) 0.2438(2) 0.0929(4) 0.0321(11) Uani 1 1 d . . . . .
H138 H 0.720092 0.238833 0.142025 0.038 Uiso 1 1 calc R . . . .
C139 C 0.6964(4) 0.2514(2) 0.0168(4) 0.0331(11) Uani 1 1 d . . . . .
H139 H 0.757459 0.251229 0.013568 0.040 Uiso 1 1 calc R . . . .
C140 C 0.6291(5) 0.2592(2) -0.0553(4) 0.0338(11) Uani 1 1 d . . . . .
H140 H 0.644667 0.264953 -0.107167 0.041 Uiso 1 1 calc R . . . .
C141 C 0.2675(7) 0.2868(4) 0.0299(5) 0.066(3) Uani 1 1 d . . . . .
H14F H 0.212425 0.306632 0.025130 0.099 Uiso 1 1 calc GR . . . .
H14G H 0.252762 0.253078 0.004738 0.099 Uiso 1 1 calc GR . . . .
H14H H 0.307540 0.304626 0.000734 0.099 Uiso 1 1 calc GR . . . .
C142 C 0.3136(4) 0.2807(2) 0.1210(4) 0.0328(11) Uani 1 1 d . . . . .
C143 C 0.3859(4) 0.3108(2) 0.1577(3) 0.0293(10) Uani 1 1 d . . . . .
H143 H 0.407973 0.335170 0.124730 0.035 Uiso 1 1 calc R . . . .
C144 C 0.4269(3) 0.3060(2) 0.2417(3) 0.0284(10) Uani 1 1 d . . . . .
H144 H 0.476760 0.326989 0.265566 0.034 Uiso 1 1 calc R . . . .
C145 C 0.3957(4) 0.2711(2) 0.2907(3) 0.0302(10) Uani 1 1 d . . . . .
H145 H 0.423020 0.268281 0.348619 0.036 Uiso 1 1 calc R . . . .
C146 C 0.3249(4) 0.2404(2) 0.2553(4) 0.0357(12) Uani 1 1 d . . . . .
H146 H 0.304152 0.215650 0.288682 0.043 Uiso 1 1 calc R . . . .
C147 C 0.2831(4) 0.2449(2) 0.1713(4) 0.0348(12) Uani 1 1 d . . . . .
H147 H 0.233613 0.223540 0.147714 0.042 Uiso 1 1 calc R . . . .
C148 C 0.5048(9) 0.6117(4) 0.2214(6) 0.077(3) Uani 1 1 d . . . . .
H14A H 0.508458 0.617798 0.163494 0.116 Uiso 1 1 calc GR . . . .
H14B H 0.535845 0.579766 0.241359 0.116 Uiso 1 1 calc GR . . . .
H14C H 0.533180 0.639985 0.256673 0.116 Uiso 1 1 calc GR . . . .
C149 C 0.4064(9) 0.6076(3) 0.2257(5) 0.070(3) Uani 1 1 d . . . . .
H14D H 0.378686 0.578788 0.189959 0.085 Uiso 1 1 calc R . . . .
H14E H 0.403800 0.599463 0.283858 0.085 Uiso 1 1 calc R . . . .
C150 C 0.3514(7) 0.6549(3) 0.1986(4) 0.055(2) Uani 1 1 d . . . . .
H15A H 0.383210 0.684602 0.228987 0.066 Uiso 1 1 calc R . . . .
H15B H 0.347057 0.660470 0.138214 0.066 Uiso 1 1 calc R . . . .
C151 C 0.2588(8) 0.6530(4) 0.2133(5) 0.069(3) Uani 1 1 d . . . . .
H15C H 0.262675 0.646969 0.273468 0.083 Uiso 1 1 calc R . . . .
H15D H 0.226080 0.623972 0.181788 0.083 Uiso 1 1 calc R . . . .
C152 C 0.2055(9) 0.7027(6) 0.1864(7) 0.094(4) Uani 1 1 d . . . . .
H15E H 0.190794 0.705295 0.125273 0.142 Uiso 1 1 calc GR . . . .
H15F H 0.241799 0.732127 0.210415 0.142 Uiso 1 1 calc GR . . . .
H15G H 0.150026 0.702111 0.206389 0.142 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 2.1254(10) . ?
Ni1 P2 2.1298(10) . ?
Ni1 P3 2.1262(11) . ?
Ni1 P4 2.1133(10) . ?
Cl1 P1 2.0858(12) . ?
Cl2 P2 2.0825(13) . ?
Cl3 P3 2.0772(12) . ?
Cl4 P4 2.0855(13) . ?
P1 C1 1.886(4) . ?
P1 C8 1.907(4) . ?
P2 C15 1.886(4) . ?
P2 C22 1.895(4) . ?
P3 C29 1.903(4) . ?
P3 C36 1.894(4) . ?
P4 C43 1.905(4) . ?
P4 C50 1.898(4) . ?
C1 H1 1.0000 . ?
C1 C2 1.513(5) . ?
C1 C14 1.516(5) . ?
C2 C3 1.379(5) . ?
C2 C7 1.408(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.406(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(5) . ?
C7 C8 1.515(5) . ?
C8 H8 1.0000 . ?
C8 C9 1.512(5) . ?
C9 C10 1.398(5) . ?
C9 C14 1.400(5) . ?
C9AA C43 1.509(6) . ?
C9AA C51 1.410(5) . ?
C9AA C55 1.390(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.399(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(5) . ?
C15 H15 1.0000 . ?
C15 C16 1.509(5) . ?
C15 C28 1.522(5) . ?
C16 C17 1.391(6) . ?
C16 C21 1.395(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.401(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.406(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(6) . ?
C21 C22 1.512(6) . ?
C22 H22 1.0000 . ?
C22 C23 1.516(6) . ?
C23 C24 1.387(6) . ?
C23 C28 1.408(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.398(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.400(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(5) . ?
C29 H29 1.0000 . ?
C29 C30 1.516(5) . ?
C29 C42 1.502(5) . ?
C30 C31 1.389(5) . ?
C30 C35 1.400(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.405(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.403(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(5) . ?
C35 C36 1.519(6) . ?
C36 H36 1.0000 . ?
C36 C37 1.522(5) . ?
C37 C38 1.390(5) . ?
C37 C42 1.405(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.396(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.393(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.389(5) . ?
C43 H43 1.0000 . ?
C43 C44 1.513(5) . ?
C44 C45 1.381(5) . ?
C44 C49 1.409(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.404(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.385(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.399(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.381(5) . ?
C49 C50 1.509(5) . ?
C50 H50 1.0000 . ?
C50 C51 1.514(5) . ?
C51 C52 1.392(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.392(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.396(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.398(7) . ?
C55 H55 0.9500 . ?
Ni2 P5 2.1189(10) . ?
Ni2 P6 2.1102(10) . ?
Ni2 P7 2.1165(10) . ?
Ni2 P8 2.1269(10) . ?
Cl5 P5 2.0825(13) . ?
Cl6 P6 2.0957(14) . ?
Cl7 P7 2.0802(12) . ?
Cl8 P8 2.0816(13) . ?
P5 C57 1.898(4) . ?
P5 C64 1.897(4) . ?
P6 C71 1.903(4) . ?
P6 C78 1.893(4) . ?
P7 C85 1.907(4) . ?
P7 C92 1.896(4) . ?
P8 C99 1.898(4) . ?
P8 C106 1.900(4) . ?
C57 H57 1.0000 . ?
C57 C58 1.505(5) . ?
C57 C70 1.516(5) . ?
C58 C59 1.377(6) . ?
C58 C63 1.411(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.394(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.393(9) . ?
C61 H61 0.9500 . ?
C61 C62 1.399(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.380(6) . ?
C63 C64 1.520(5) . ?
C64 H64 1.0000 . ?
C64 C65 1.514(6) . ?
C65 C66 1.379(5) . ?
C65 C70 1.410(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.404(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.382(7) . ?
C68 H68 0.9500 . ?
C68 C69 1.385(6) . ?
C69 H69 0.9500 . ?
C69 C70 1.397(6) . ?
C71 H71 1.0000 . ?
C71 C72 1.508(5) . ?
C71 C84 1.514(6) . ?
C72 C73 1.377(6) . ?
C72 C77 1.403(5) . ?
C73 H73 0.9500 . ?
C73 C74 1.405(6) . ?
C74 H74 0.9500 . ?
C74 C75 1.384(7) . ?
C75 H75 0.9500 . ?
C75 C76 1.400(6) . ?
C76 H76 0.9500 . ?
C76 C77 1.385(5) . ?
C77 C78 1.504(5) . ?
C78 H78 1.0000 . ?
C78 C79 1.518(5) . ?
C79 C80 1.387(6) . ?
C79 C84 1.401(5) . ?
C80 H80 0.9500 . ?
C80 C81 1.398(6) . ?
C81 H81 0.9500 . ?
C81 C82 1.388(7) . ?
C82 H82 0.9500 . ?
C82 C83 1.395(7) . ?
C83 H83 0.9500 . ?
C83 C84 1.391(6) . ?
C85 H85 1.0000 . ?
C85 C86 1.516(5) . ?
C85 C98 1.512(5) . ?
C86 C87 1.384(5) . ?
C86 C91 1.402(5) . ?
C87 H87 0.9500 . ?
C87 C88 1.404(5) . ?
C88 H88 0.9500 . ?
C88 C89 1.384(7) . ?
C89 H89 0.9500 . ?
C89 C90 1.399(6) . ?
C90 H90 0.9500 . ?
C90 C91 1.388(5) . ?
C91 C92 1.504(5) . ?
C92 H92 1.0000 . ?
C92 C93 1.532(5) . ?
C93 C94 1.384(5) . ?
C93 C98 1.406(5) . ?
C94 H94 0.9500 . ?
C94 C95 1.393(6) . ?
C95 H95 0.9500 . ?
C95 C96 1.398(6) . ?
C96 H96 0.9500 . ?
C96 C97 1.395(5) . ?
C97 H97 0.9500 . ?
C97 C98 1.392(5) . ?
C99 H99 1.0000 . ?
C99 C100 1.502(6) . ?
C99 C112 1.517(5) . ?
C100 C101 1.380(6) . ?
C100 C105 1.410(5) . ?
C101 H101 0.9500 . ?
C101 C102 1.410(7) . ?
C102 H102 0.9500 . ?
C102 C103 1.385(7) . ?
C103 H103 0.9500 . ?
C103 C104 1.407(6) . ?
C104 H104 0.9500 . ?
C104 C105 1.383(6) . ?
C105 C106 1.521(6) . ?
C106 H106 1.0000 . ?
C106 C107 1.505(5) . ?
C107 C108 1.388(6) . ?
C107 C112 1.408(6) . ?
C108 H108 0.9500 . ?
C108 C109 1.394(6) . ?
C109 H109 0.9500 . ?
C109 C110 1.386(7) . ?
C110 H110 0.9500 . ?
C110 C111 1.388(6) . ?
C111 H111 0.9500 . ?
C111 C112 1.384(5) . ?
C113 H11A 0.9800 . ?
C113 H11B 0.9800 . ?
C113 H11C 0.9800 . ?
C113 C114 1.505(11) . ?
C114 C115 1.373(11) . ?
C114 C119 1.409(10) . ?
C115 H115 0.9500 . ?
C115 C116 1.351(12) . ?
C116 H116 0.9500 . ?
C116 C117 1.367(12) . ?
C117 H117 0.9500 . ?
C117 C118 1.369(13) . ?
C118 H118 0.9500 . ?
C118 C119 1.403(13) . ?
C119 H119 0.9500 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C120 C121 1.478(13) . ?
C121 C122 1.373(13) . ?
C121 C126 1.398(10) . ?
C122 H122 0.9500 . ?
C122 C123 1.368(16) . ?
C123 H123 0.9500 . ?
C123 C124 1.387(17) . ?
C124 H124 0.9500 . ?
C124 C125 1.389(15) . ?
C125 H125 0.9500 . ?
C125 C126 1.370(12) . ?
C126 H126 0.9500 . ?
C127 H12D 0.9800 . ?
C127 H12E 0.9800 . ?
C127 H12F 0.9800 . ?
C127 C128 1.503(8) . ?
C128 C129 1.393(8) . ?
C128 C133 1.388(8) . ?
C129 H129 0.9500 . ?
C129 C130 1.386(9) . ?
C130 H130 0.9500 . ?
C130 C131 1.395(11) . ?
C131 H131 0.9500 . ?
C131 C132 1.386(11) . ?
C132 H132 0.9500 . ?
C132 C133 1.380(9) . ?
C133 H133 0.9500 . ?
C134 H13A 0.9800 . ?
C134 H13B 0.9800 . ?
C134 H13C 0.9800 . ?
C134 C135 1.494(9) . ?
C135 C136 1.407(9) . ?
C135 C140 1.390(10) . ?
C136 H136 0.9500 . ?
C136 C137 1.382(8) . ?
C137 H137 0.9500 . ?
C137 C138 1.377(9) . ?
C138 H138 0.9500 . ?
C138 C139 1.385(8) . ?
C139 H139 0.9500 . ?
C139 C140 1.395(8) . ?
C140 H140 0.9500 . ?
C141 H14F 0.9800 . ?
C141 H14G 0.9800 . ?
C141 H14H 0.9800 . ?
C141 C142 1.510(9) . ?
C142 C143 1.380(8) . ?
C142 C147 1.401(9) . ?
C143 H143 0.9500 . ?
C143 C144 1.384(8) . ?
C144 H144 0.9500 . ?
C144 C145 1.378(8) . ?
C145 H145 0.9500 . ?
C145 C146 1.368(9) . ?
C146 H146 0.9500 . ?
C146 C147 1.388(10) . ?
C147 H147 0.9500 . ?
C148 H14A 0.9800 . ?
C148 H14B 0.9800 . ?
C148 H14C 0.9800 . ?
C148 C149 1.531(17) . ?
C149 H14D 0.9900 . ?
C149 H14E 0.9900 . ?
C149 C150 1.508(14) . ?
C150 H15A 0.9900 . ?
C150 H15B 0.9900 . ?
C150 C151 1.495(14) . ?
C151 H15C 0.9900 . ?
C151 H15D 0.9900 . ?
C151 C152 1.547(19) . ?
C152 H15E 0.9800 . ?
C152 H15F 0.9800 . ?
C152 H15G 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ni1 P2 99.52(4) . . ?
P1 Ni1 P3 112.09(4) . . ?
P3 Ni1 P2 115.71(4) . . ?
P4 Ni1 P1 116.91(4) . . ?
P4 Ni1 P2 114.09(4) . . ?
P4 Ni1 P3 99.41(4) . . ?
Cl1 P1 Ni1 110.66(5) . . ?
C1 P1 Ni1 127.34(12) . . ?
C1 P1 Cl1 104.66(12) . . ?
C1 P1 C8 80.45(16) . . ?
C8 P1 Ni1 127.65(12) . . ?
C8 P1 Cl1 100.30(12) . . ?
Cl2 P2 Ni1 111.05(5) . . ?
C15 P2 Ni1 128.74(12) . . ?
C15 P2 Cl2 104.07(13) . . ?
C15 P2 C22 80.21(16) . . ?
C22 P2 Ni1 125.33(14) . . ?
C22 P2 Cl2 101.59(14) . . ?
Cl3 P3 Ni1 111.24(5) . . ?
C29 P3 Ni1 128.41(11) . . ?
C29 P3 Cl3 98.06(11) . . ?
C36 P3 Ni1 126.86(13) . . ?
C36 P3 Cl3 105.78(12) . . ?
C36 P3 C29 80.28(17) . . ?
Cl4 P4 Ni1 111.30(5) . . ?
C43 P4 Ni1 126.38(13) . . ?
C43 P4 Cl4 99.91(13) . . ?
C50 P4 Ni1 129.26(13) . . ?
C50 P4 Cl4 103.53(13) . . ?
C50 P4 C43 80.01(17) . . ?
P1 C1 H1 116.6 . . ?
C2 C1 P1 102.1(2) . . ?
C2 C1 H1 116.6 . . ?
C2 C1 C14 107.4(3) . . ?
C14 C1 P1 94.7(2) . . ?
C14 C1 H1 116.6 . . ?
C3 C2 C1 129.1(3) . . ?
C3 C2 C7 120.9(4) . . ?
C7 C2 C1 110.0(3) . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.8(4) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(4) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 120.5 . . ?
C7 C6 C5 118.9(4) . . ?
C7 C6 H6 120.5 . . ?
C2 C7 C8 110.2(3) . . ?
C6 C7 C2 120.2(3) . . ?
C6 C7 C8 129.6(4) . . ?
P1 C8 H8 116.8 . . ?
C7 C8 P1 101.8(2) . . ?
C7 C8 H8 116.8 . . ?
C9 C8 P1 94.1(2) . . ?
C9 C8 C7 107.4(3) . . ?
C9 C8 H8 116.8 . . ?
C10 C9 C8 129.0(3) . . ?
C10 C9 C14 120.8(3) . . ?
C14 C9 C8 110.2(3) . . ?
C51 C9AA C43 110.0(3) . . ?
C55 C9AA C43 129.2(4) . . ?
C55 C9AA C51 120.8(4) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 C9 118.3(3) . . ?
C11 C10 H10 120.9 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 120.9(4) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.7(4) . . ?
C14 C13 H13 120.2 . . ?
C9 C14 C1 110.3(3) . . ?
C13 C14 C1 129.7(3) . . ?
C13 C14 C9 119.9(3) . . ?
P2 C15 H15 116.6 . . ?
C16 C15 P2 101.9(2) . . ?
C16 C15 H15 116.6 . . ?
C16 C15 C28 106.7(3) . . ?
C28 C15 P2 95.5(2) . . ?
C28 C15 H15 116.6 . . ?
C17 C16 C15 128.4(4) . . ?
C17 C16 C21 121.2(4) . . ?
C21 C16 C15 110.4(3) . . ?
C16 C17 H17 121.0 . . ?
C16 C17 C18 118.0(4) . . ?
C18 C17 H17 121.0 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.7(4) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 120.9(4) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 120.7 . . ?
C21 C20 C19 118.5(5) . . ?
C21 C20 H20 120.7 . . ?
C16 C21 C22 109.9(3) . . ?
C20 C21 C16 120.6(4) . . ?
C20 C21 C22 129.5(4) . . ?
P2 C22 H22 116.4 . . ?
C21 C22 P2 102.5(3) . . ?
C21 C22 H22 116.4 . . ?
C21 C22 C23 107.3(3) . . ?
C23 C22 P2 94.8(2) . . ?
C23 C22 H22 116.4 . . ?
C24 C23 C22 129.6(4) . . ?
C24 C23 C28 120.9(4) . . ?
C28 C23 C22 109.5(3) . . ?
C23 C24 H24 120.8 . . ?
C23 C24 C25 118.5(4) . . ?
C25 C24 H24 120.8 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(4) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 120.9(4) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 120.8 . . ?
C28 C27 C26 118.5(4) . . ?
C28 C27 H27 120.8 . . ?
C23 C28 C15 110.0(3) . . ?
C27 C28 C15 129.6(3) . . ?
C27 C28 C23 120.4(4) . . ?
P3 C29 H29 116.6 . . ?
C30 C29 P3 101.6(2) . . ?
C30 C29 H29 116.6 . . ?
C42 C29 P3 96.4(2) . . ?
C42 C29 H29 116.6 . . ?
C42 C29 C30 106.4(3) . . ?
C31 C30 C29 128.9(4) . . ?
C31 C30 C35 120.8(3) . . ?
C35 C30 C29 110.3(3) . . ?
C30 C31 H31 121.0 . . ?
C30 C31 C32 118.1(4) . . ?
C32 C31 H31 121.0 . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.2(4) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.5(4) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.8 . . ?
C35 C34 C33 118.5(4) . . ?
C35 C34 H34 120.8 . . ?
C30 C35 C36 110.1(3) . . ?
C34 C35 C30 121.0(4) . . ?
C34 C35 C36 128.9(4) . . ?
P3 C36 H36 116.9 . . ?
C35 C36 P3 101.8(3) . . ?
C35 C36 H36 116.9 . . ?
C35 C36 C37 106.1(3) . . ?
C37 C36 P3 95.2(2) . . ?
C37 C36 H36 116.9 . . ?
C38 C37 C36 129.1(3) . . ?
C38 C37 C42 120.3(3) . . ?
C42 C37 C36 110.6(3) . . ?
C37 C38 H38 120.4 . . ?
C37 C38 C39 119.3(4) . . ?
C39 C38 H38 120.4 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.4(4) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.6(4) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 H41 120.5 . . ?
C42 C41 C40 119.0(4) . . ?
C42 C41 H41 120.5 . . ?
C37 C42 C29 109.8(3) . . ?
C41 C42 C29 129.7(3) . . ?
C41 C42 C37 120.4(3) . . ?
P4 C43 H43 116.7 . . ?
C9AA C43 P4 95.9(2) . . ?
C9AA C43 H43 116.7 . . ?
C9AA C43 C44 105.9(3) . . ?
C44 C43 P4 102.1(3) . . ?
C44 C43 H43 116.7 . . ?
C45 C44 C43 128.9(4) . . ?
C45 C44 C49 121.0(4) . . ?
C49 C44 C43 110.1(3) . . ?
C44 C45 H45 121.0 . . ?
C44 C45 C46 117.9(4) . . ?
C46 C45 H45 121.0 . . ?
C45 C46 H46 119.5 . . ?
C47 C46 C45 121.0(4) . . ?
C47 C46 H46 119.5 . . ?
C46 C47 H47 119.5 . . ?
C46 C47 C48 121.1(4) . . ?
C48 C47 H47 119.5 . . ?
C47 C48 H48 121.0 . . ?
C49 C48 C47 118.1(4) . . ?
C49 C48 H48 121.0 . . ?
C44 C49 C50 110.0(3) . . ?
C48 C49 C44 120.9(4) . . ?
C48 C49 C50 129.1(4) . . ?
P4 C50 H50 116.5 . . ?
C49 C50 P4 101.9(3) . . ?
C49 C50 H50 116.5 . . ?
C49 C50 C51 106.6(3) . . ?
C51 C50 P4 95.9(2) . . ?
C51 C50 H50 116.5 . . ?
C9AA C51 C50 110.1(3) . . ?
C52 C51 C9AA 120.6(4) . . ?
C52 C51 C50 129.3(4) . . ?
C51 C52 H52 120.6 . . ?
C51 C52 C53 118.8(4) . . ?
C53 C52 H52 120.6 . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.4(4) . . ?
C54 C53 H53 119.8 . . ?
C53 C54 H54 119.3 . . ?
C53 C54 C55 121.4(4) . . ?
C55 C54 H54 119.3 . . ?
C9AA C55 C54 118.1(4) . . ?
C9AA C55 H55 121.0 . . ?
C54 C55 H55 121.0 . . ?
P5 Ni2 P8 100.61(4) . . ?
P6 Ni2 P5 112.91(4) . . ?
P6 Ni2 P7 99.19(4) . . ?
P6 Ni2 P8 115.48(4) . . ?
P7 Ni2 P5 114.56(4) . . ?
P7 Ni2 P8 114.85(4) . . ?
Cl5 P5 Ni2 111.11(5) . . ?
C57 P5 Ni2 126.70(12) . . ?
C57 P5 Cl5 105.73(12) . . ?
C64 P5 Ni2 127.31(13) . . ?
C64 P5 Cl5 99.80(13) . . ?
C64 P5 C57 80.40(16) . . ?
Cl6 P6 Ni2 110.34(5) . . ?
C71 P6 Ni2 127.43(12) . . ?
C71 P6 Cl6 100.13(14) . . ?
C78 P6 Ni2 128.61(12) . . ?
C78 P6 Cl6 104.50(12) . . ?
C78 P6 C71 79.84(16) . . ?
Cl7 P7 Ni2 111.15(5) . . ?
C85 P7 Ni2 129.17(11) . . ?
C85 P7 Cl7 97.19(11) . . ?
C92 P7 Ni2 125.38(12) . . ?
C92 P7 Cl7 107.91(12) . . ?
C92 P7 C85 80.20(16) . . ?
Cl8 P8 Ni2 110.90(5) . . ?
C99 P8 Ni2 128.05(13) . . ?
C99 P8 Cl8 105.50(13) . . ?
C99 P8 C106 79.94(16) . . ?
C106 P8 Ni2 126.98(13) . . ?
C106 P8 Cl8 99.37(13) . . ?
P5 C57 H57 116.5 . . ?
C58 C57 P5 102.3(3) . . ?
C58 C57 H57 116.5 . . ?
C58 C57 C70 107.1(3) . . ?
C70 C57 P5 95.0(2) . . ?
C70 C57 H57 116.5 . . ?
C59 C58 C57 129.7(4) . . ?
C59 C58 C63 120.4(4) . . ?
C63 C58 C57 109.9(3) . . ?
C58 C59 H59 120.3 . . ?
C58 C59 C60 119.4(5) . . ?
C60 C59 H59 120.3 . . ?
C59 C60 H60 119.9 . . ?
C61 C60 C59 120.3(5) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 H61 119.8 . . ?
C60 C61 C62 120.5(4) . . ?
C62 C61 H61 119.8 . . ?
C61 C62 H62 120.5 . . ?
C63 C62 C61 119.0(5) . . ?
C63 C62 H62 120.5 . . ?
C58 C63 C64 110.3(3) . . ?
C62 C63 C58 120.3(4) . . ?
C62 C63 C64 129.3(4) . . ?
P5 C64 H64 116.7 . . ?
C63 C64 P5 101.3(2) . . ?
C63 C64 H64 116.7 . . ?
C65 C64 P5 95.8(2) . . ?
C65 C64 C63 106.6(3) . . ?
C65 C64 H64 116.7 . . ?
C66 C65 C64 129.6(4) . . ?
C66 C65 C70 120.5(4) . . ?
C70 C65 C64 109.8(3) . . ?
C65 C66 H66 120.9 . . ?
C65 C66 C67 118.1(4) . . ?
C67 C66 H66 120.9 . . ?
C66 C67 H67 119.4 . . ?
C68 C67 C66 121.2(4) . . ?
C68 C67 H67 119.4 . . ?
C67 C68 H68 119.4 . . ?
C67 C68 C69 121.2(4) . . ?
C69 C68 H68 119.4 . . ?
C68 C69 H69 121.0 . . ?
C68 C69 C70 118.0(4) . . ?
C70 C69 H69 121.0 . . ?
C65 C70 C57 110.3(3) . . ?
C69 C70 C57 128.8(3) . . ?
C69 C70 C65 120.8(4) . . ?
P6 C71 H71 116.4 . . ?
C72 C71 P6 101.1(3) . . ?
C72 C71 H71 116.4 . . ?
C72 C71 C84 108.9(3) . . ?
C84 C71 P6 94.8(2) . . ?
C84 C71 H71 116.4 . . ?
C73 C72 C71 129.6(4) . . ?
C73 C72 C77 120.0(4) . . ?
C77 C72 C71 110.2(3) . . ?
C72 C73 H73 120.3 . . ?
C72 C73 C74 119.4(4) . . ?
C74 C73 H73 120.3 . . ?
C73 C74 H74 119.9 . . ?
C75 C74 C73 120.1(4) . . ?
C75 C74 H74 119.9 . . ?
C74 C75 H75 119.5 . . ?
C74 C75 C76 120.9(4) . . ?
C76 C75 H75 119.5 . . ?
C75 C76 H76 120.8 . . ?
C77 C76 C75 118.3(4) . . ?
C77 C76 H76 120.8 . . ?
C72 C77 C78 110.0(3) . . ?
C76 C77 C72 121.2(4) . . ?
C76 C77 C78 128.6(4) . . ?
P6 C78 H78 116.3 . . ?
C77 C78 P6 101.5(2) . . ?
C77 C78 H78 116.3 . . ?
C77 C78 C79 108.6(3) . . ?
C79 C78 P6 95.0(2) . . ?
C79 C78 H78 116.3 . . ?
C80 C79 C78 129.7(4) . . ?
C80 C79 C84 120.1(4) . . ?
C84 C79 C78 110.2(3) . . ?
C79 C80 H80 120.5 . . ?
C79 C80 C81 119.1(4) . . ?
C81 C80 H80 120.5 . . ?
C80 C81 H81 119.6 . . ?
C82 C81 C80 120.8(4) . . ?
C82 C81 H81 119.6 . . ?
C81 C82 H82 119.9 . . ?
C81 C82 C83 120.3(4) . . ?
C83 C82 H82 119.9 . . ?
C82 C83 H83 120.5 . . ?
C84 C83 C82 119.1(4) . . ?
C84 C83 H83 120.5 . . ?
C79 C84 C71 109.7(3) . . ?
C83 C84 C71 129.6(4) . . ?
C83 C84 C79 120.6(4) . . ?
P7 C85 H85 116.6 . . ?
C86 C85 P7 101.5(2) . . ?
C86 C85 H85 116.6 . . ?
C98 C85 P7 95.5(2) . . ?
C98 C85 H85 116.6 . . ?
C98 C85 C86 107.2(3) . . ?
C87 C86 C85 129.2(3) . . ?
C87 C86 C91 120.6(3) . . ?
C91 C86 C85 110.2(3) . . ?
C86 C87 H87 121.0 . . ?
C86 C87 C88 118.1(4) . . ?
C88 C87 H87 121.0 . . ?
C87 C88 H88 119.4 . . ?
C89 C88 C87 121.2(4) . . ?
C89 C88 H88 119.4 . . ?
C88 C89 H89 119.5 . . ?
C88 C89 C90 120.9(4) . . ?
C90 C89 H89 119.5 . . ?
C89 C90 H90 121.1 . . ?
C91 C90 C89 117.8(4) . . ?
C91 C90 H90 121.1 . . ?
C86 C91 C92 110.4(3) . . ?
C90 C91 C86 121.4(3) . . ?
C90 C91 C92 128.1(3) . . ?
P7 C92 H92 116.7 . . ?
C91 C92 P7 102.1(2) . . ?
C91 C92 H92 116.7 . . ?
C91 C92 C93 106.7(3) . . ?
C93 C92 P7 94.8(2) . . ?
C93 C92 H92 116.7 . . ?
C94 C93 C92 129.5(3) . . ?
C94 C93 C98 120.0(3) . . ?
C98 C93 C92 110.4(3) . . ?
C93 C94 H94 120.3 . . ?
C93 C94 C95 119.4(4) . . ?
C95 C94 H94 120.3 . . ?
C94 C95 H95 119.8 . . ?
C94 C95 C96 120.5(3) . . ?
C96 C95 H95 119.8 . . ?
C95 C96 H96 119.7 . . ?
C97 C96 C95 120.5(4) . . ?
C97 C96 H96 119.7 . . ?
C96 C97 H97 120.7 . . ?
C98 C97 C96 118.6(4) . . ?
C98 C97 H97 120.7 . . ?
C93 C98 C85 109.7(3) . . ?
C97 C98 C85 129.5(3) . . ?
C97 C98 C93 120.9(3) . . ?
P8 C99 H99 116.4 . . ?
C100 C99 P8 102.5(2) . . ?
C100 C99 H99 116.4 . . ?
C100 C99 C112 107.4(3) . . ?
C112 C99 P8 94.9(2) . . ?
C112 C99 H99 116.4 . . ?
C101 C100 C99 128.8(4) . . ?
C101 C100 C105 121.1(4) . . ?
C105 C100 C99 110.0(3) . . ?
C100 C101 H101 120.7 . . ?
C100 C101 C102 118.6(4) . . ?
C102 C101 H101 120.7 . . ?
C101 C102 H102 119.8 . . ?
C103 C102 C101 120.4(4) . . ?
C103 C102 H102 119.8 . . ?
C102 C103 H103 119.6 . . ?
C102 C103 C104 120.8(4) . . ?
C104 C103 H103 119.6 . . ?
C103 C104 H104 120.6 . . ?
C105 C104 C103 118.9(4) . . ?
C105 C104 H104 120.6 . . ?
C100 C105 C106 109.8(3) . . ?
C104 C105 C100 120.2(4) . . ?
C104 C105 C106 130.0(4) . . ?
P8 C106 H106 116.5 . . ?
C105 C106 P8 102.2(2) . . ?
C105 C106 H106 116.5 . . ?
C107 C106 P8 94.9(2) . . ?
C107 C106 C105 107.5(3) . . ?
C107 C106 H106 116.5 . . ?
C108 C107 C106 129.2(4) . . ?
C108 C107 C112 120.9(4) . . ?
C112 C107 C106 109.9(3) . . ?
C107 C108 H108 121.0 . . ?
C107 C108 C109 118.0(4) . . ?
C109 C108 H108 121.0 . . ?
C108 C109 H109 119.6 . . ?
C110 C109 C108 120.8(4) . . ?
C110 C109 H109 119.6 . . ?
C109 C110 H110 119.3 . . ?
C109 C110 C111 121.4(4) . . ?
C111 C110 H110 119.3 . . ?
C110 C111 H111 120.9 . . ?
C112 C111 C110 118.2(4) . . ?
C112 C111 H111 120.9 . . ?
C107 C112 C99 110.0(3) . . ?
C111 C112 C99 129.4(4) . . ?
C111 C112 C107 120.5(4) . . ?
H11A C113 H11B 109.5 . . ?
H11A C113 H11C 109.5 . . ?
H11B C113 H11C 109.5 . . ?
C114 C113 H11A 109.5 . . ?
C114 C113 H11B 109.5 . . ?
C114 C113 H11C 109.5 . . ?
C115 C114 C113 121.4(8) . . ?
C115 C114 C119 116.7(7) . . ?
C119 C114 C113 121.9(8) . . ?
C114 C115 H115 118.8 . . ?
C116 C115 C114 122.5(7) . . ?
C116 C115 H115 118.8 . . ?
C115 C116 H116 119.3 . . ?
C115 C116 C117 121.5(8) . . ?
C117 C116 H116 119.3 . . ?
C116 C117 H117 120.5 . . ?
C116 C117 C118 119.0(8) . . ?
C118 C117 H117 120.5 . . ?
C117 C118 H118 120.0 . . ?
C117 C118 C119 120.1(7) . . ?
C119 C118 H118 120.0 . . ?
C114 C119 H119 119.8 . . ?
C118 C119 C114 120.4(7) . . ?
C118 C119 H119 119.8 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C121 C120 H12A 109.5 . . ?
C121 C120 H12B 109.5 . . ?
C121 C120 H12C 109.5 . . ?
C122 C121 C120 121.3(8) . . ?
C122 C121 C126 117.4(8) . . ?
C126 C121 C120 121.2(9) . . ?
C121 C122 H122 118.8 . . ?
C123 C122 C121 122.4(9) . . ?
C123 C122 H122 118.8 . . ?
C122 C123 H123 120.0 . . ?
C122 C123 C124 120.0(10) . . ?
C124 C123 H123 120.0 . . ?
C123 C124 H124 120.7 . . ?
C123 C124 C125 118.6(10) . . ?
C125 C124 H124 120.7 . . ?
C124 C125 H125 119.7 . . ?
C126 C125 C124 120.6(9) . . ?
C126 C125 H125 119.7 . . ?
C121 C126 H126 119.5 . . ?
C125 C126 C121 121.0(8) . . ?
C125 C126 H126 119.5 . . ?
H12D C127 H12E 109.5 . . ?
H12D C127 H12F 109.5 . . ?
H12E C127 H12F 109.5 . . ?
C128 C127 H12D 109.5 . . ?
C128 C127 H12E 109.5 . . ?
C128 C127 H12F 109.5 . . ?
C129 C128 C127 120.9(5) . . ?
C133 C128 C127 120.9(5) . . ?
C133 C128 C129 118.3(5) . . ?
C128 C129 H129 119.6 . . ?
C130 C129 C128 120.8(6) . . ?
C130 C129 H129 119.6 . . ?
C129 C130 H130 120.0 . . ?
C129 C130 C131 120.0(6) . . ?
C131 C130 H130 120.0 . . ?
C130 C131 H131 120.2 . . ?
C132 C131 C130 119.6(6) . . ?
C132 C131 H131 120.2 . . ?
C131 C132 H132 120.1 . . ?
C133 C132 C131 119.8(6) . . ?
C133 C132 H132 120.1 . . ?
C128 C133 H133 119.2 . . ?
C132 C133 C128 121.6(6) . . ?
C132 C133 H133 119.2 . . ?
H13A C134 H13B 109.5 . . ?
H13A C134 H13C 109.5 . . ?
H13B C134 H13C 109.5 . . ?
C135 C134 H13A 109.5 . . ?
C135 C134 H13B 109.5 . . ?
C135 C134 H13C 109.5 . . ?
C136 C135 C134 120.9(7) . . ?
C140 C135 C134 120.8(6) . . ?
C140 C135 C136 118.3(6) . . ?
C135 C136 H136 119.6 . . ?
C137 C136 C135 120.8(6) . . ?
C137 C136 H136 119.6 . . ?
C136 C137 H137 119.9 . . ?
C138 C137 C136 120.3(6) . . ?
C138 C137 H137 119.9 . . ?
C137 C138 H138 120.0 . . ?
C137 C138 C139 120.0(6) . . ?
C139 C138 H138 120.0 . . ?
C138 C139 H139 120.0 . . ?
C138 C139 C140 120.0(6) . . ?
C140 C139 H139 120.0 . . ?
C135 C140 C139 120.6(6) . . ?
C135 C140 H140 119.7 . . ?
C139 C140 H140 119.7 . . ?
H14F C141 H14G 109.5 . . ?
H14F C141 H14H 109.5 . . ?
H14G C141 H14H 109.5 . . ?
C142 C141 H14F 109.5 . . ?
C142 C141 H14G 109.5 . . ?
C142 C141 H14H 109.5 . . ?
C143 C142 C141 121.2(7) . . ?
C143 C142 C147 117.9(5) . . ?
C147 C142 C141 120.8(7) . . ?
C142 C143 H143 119.4 . . ?
C142 C143 C144 121.3(5) . . ?
C144 C143 H143 119.4 . . ?
C143 C144 H144 119.8 . . ?
C145 C144 C143 120.3(5) . . ?
C145 C144 H144 119.8 . . ?
C144 C145 H145 120.3 . . ?
C146 C145 C144 119.4(5) . . ?
C146 C145 H145 120.3 . . ?
C145 C146 H146 119.6 . . ?
C145 C146 C147 120.9(5) . . ?
C147 C146 H146 119.6 . . ?
C142 C147 H147 119.9 . . ?
C146 C147 C142 120.2(5) . . ?
C146 C147 H147 119.9 . . ?
H14A C148 H14B 109.5 . . ?
H14A C148 H14C 109.5 . . ?
H14B C148 H14C 109.5 . . ?
C149 C148 H14A 109.5 . . ?
C149 C148 H14B 109.5 . . ?
C149 C148 H14C 109.5 . . ?
C148 C149 H14D 108.6 . . ?
C148 C149 H14E 108.6 . . ?
H14D C149 H14E 107.5 . . ?
C150 C149 C148 114.8(8) . . ?
C150 C149 H14D 108.6 . . ?
C150 C149 H14E 108.6 . . ?
C149 C150 H15A 108.7 . . ?
C149 C150 H15B 108.7 . . ?
H15A C150 H15B 107.6 . . ?
C151 C150 C149 114.3(8) . . ?
C151 C150 H15A 108.7 . . ?
C151 C150 H15B 108.7 . . ?
C150 C151 H15C 109.1 . . ?
C150 C151 H15D 109.1 . . ?
C150 C151 C152 112.6(8) . . ?
H15C C151 H15D 107.8 . . ?
C152 C151 H15C 109.1 . . ?
C152 C151 H15D 109.1 . . ?
C151 C152 H15E 109.5 . . ?
C151 C152 H15F 109.5 . . ?
C151 C152 H15G 109.5 . . ?
H15E C152 H15F 109.5 . . ?
H15E C152 H15G 109.5 . . ?
H15F C152 H15G 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6276(7)
2 0.3724(7)

####################################################################### 
# 
# 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_p17256_a
_database_code_depnum_ccdc_archive 'CCDC 1578147'
_audit_update_record             
;
2017-10-05 deposited with the CCDC.
2017-12-20 downloaded from the CCDC.
;
_audit_creation_date             2017-08-14
_audit_creation_method           
;
Olex2 1.2
(compiled Aug 10 2017 17:28:52 for OlexSys, GUI svn.r5375),
SHELXL-2016,
and manual edit
;
_shelxl_version_number           2014-2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H44 N2 Ni P2'
_chemical_formula_sum            'C40 H44 N2 Ni P2'
_chemical_formula_weight         673.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.1578(5)
_cell_length_b                   12.6891(7)
_cell_length_c                   13.5459(7)
_cell_angle_alpha                101.964(2)
_cell_angle_beta                 90.747(2)
_cell_angle_gamma                105.179(2)
_cell_volume                     1644.27(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9439
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.48
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.881
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  0.7475
_exptl_absorpt_correction_T_min  0.7119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0674 before and 0.0548 after correction.
The Ratio of minimum to maximum transmission is 0.9524.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            122971
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.318
_diffrn_reflns_theta_min         2.307
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CMOS Area Detector'
_diffrn_detector_type            'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_source_power             0.05
_diffrn_source_voltage           50
_diffrn_source_current           1
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12225
_reflns_number_total             15895
_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       'SAINT V8.38A (Bruker-AXS, 2016)'
_computing_data_collection       'BIS V6.2.1/2016-03-01'
_computing_data_reduction        'SAINT V8.38A (Bruker-AXS, 2016)'
_computing_molecular_graphics    'DIAMOND 3 (Crystal Impact, 1999)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.083
_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     410
_refine_ls_number_reflns         15895
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.030
_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)+(0.0317P)²+1.0193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0880
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C8(H8), C17(H17), C24(H24), C33(H33), C36(H36), C37(H37), C40(H40)
2.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C35(H35A,H35B), C38(H38A,H38B), C39(H39A,H39B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C19(H19), C20(H20), C21(H21), C22(H22), C26(H26), C27(H27), C28(H28), C29(H29)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.57035(2) 0.50307(2) 0.24983(2) 0.00804(3) Uani 1 1 d . . . . .
P1 P 0.68105(3) 0.38453(2) 0.18908(2) 0.00869(5) Uani 1 1 d . . . . .
P2 P 0.75567(3) 0.62521(2) 0.31566(2) 0.00893(5) Uani 1 1 d . . . . .
N1 N 0.81798(9) 0.44901(8) 0.13282(7) 0.01107(16) Uani 1 1 d . . . . .
N2 N 0.85113(10) 0.56287(8) 0.37584(7) 0.01135(16) Uani 1 1 d . . . . .
C1 C 0.59088(11) 0.24089(10) 0.10336(8) 0.01208(19) Uani 1 1 d . . . . .
H1 H 0.532082 0.241756 0.043908 0.014 Uiso 1 1 calc R . . . .
C2 C 0.71020(12) 0.19225(10) 0.08024(9) 0.0136(2) Uani 1 1 d . . . . .
C3 C 0.74446(13) 0.13858(11) -0.01190(10) 0.0182(2) Uani 1 1 d . . . . .
H3 H 0.686436 0.124040 -0.071515 0.022 Uiso 1 1 calc R . . . .
C4 C 0.86619(15) 0.10633(11) -0.01520(11) 0.0230(3) Uani 1 1 d . . . . .
H4 H 0.892467 0.071523 -0.078034 0.028 Uiso 1 1 calc R . . . .
C5 C 0.94898(14) 0.12470(11) 0.07248(12) 0.0233(3) Uani 1 1 d . . . . .
H5 H 1.030193 0.100676 0.069253 0.028 Uiso 1 1 calc R . . . .
C6 C 0.91414(13) 0.17811(11) 0.16538(11) 0.0186(2) Uani 1 1 d . . . . .
H6 H 0.969848 0.189262 0.225537 0.022 Uiso 1 1 calc R . . . .
C7 C 0.79670(12) 0.21451(10) 0.16805(9) 0.0138(2) Uani 1 1 d . . . . .
C8 C 0.74570(12) 0.28612(10) 0.25486(9) 0.01240(19) Uani 1 1 d . . . . .
H8 H 0.811201 0.322295 0.315626 0.015 Uiso 1 1 calc R . . . .
C9 C 0.60592(12) 0.21845(10) 0.27395(9) 0.0139(2) Uani 1 1 d . . . . .
C10 C 0.56060(15) 0.18496(11) 0.36180(10) 0.0191(2) Uani 1 1 d . . . . .
H10 H 0.620149 0.204559 0.421282 0.023 Uiso 1 1 calc R . . . .
C11 C 0.42523(16) 0.12175(11) 0.36038(11) 0.0235(3) Uani 1 1 d . . . . .
H11 H 0.392460 0.097842 0.419653 0.028 Uiso 1 1 calc R . . . .
C12 C 0.33781(15) 0.09332(11) 0.27370(12) 0.0231(3) Uani 1 1 d . . . . .
H12 H 0.246318 0.049682 0.274174 0.028 Uiso 1 1 calc R . . . .
C13 C 0.38294(13) 0.12816(10) 0.18589(10) 0.0177(2) Uani 1 1 d . . . . .
H13 H 0.322771 0.109258 0.126811 0.021 Uiso 1 1 calc R . . . .
C14 C 0.51775(12) 0.19114(9) 0.18643(9) 0.0133(2) Uani 1 1 d . . . . .
C15 C 0.78573(13) 0.49959(12) 0.05173(9) 0.0177(2) Uani 1 1 d . . . . .
H15A H 0.767242 0.443657 -0.012215 0.027 Uiso 1 1 calc GR . . . .
H15B H 0.863410 0.562321 0.046028 0.027 Uiso 1 1 calc GR . . . .
H15C H 0.704831 0.526838 0.066790 0.027 Uiso 1 1 calc GR . . . .
C16 C 0.95133(12) 0.42733(11) 0.12650(10) 0.0154(2) Uani 1 1 d . . . . .
H16A H 0.974723 0.405000 0.188069 0.023 Uiso 1 1 calc GR . . . .
H16B H 1.020117 0.495293 0.119586 0.023 Uiso 1 1 calc GR . . . .
H16C H 0.949190 0.367049 0.067572 0.023 Uiso 1 1 calc GR . . . .
C17 C 0.75083(12) 0.76457(10) 0.40242(9) 0.0134(2) Uani 1 1 d . . . . .
H17 H 0.687451 0.759530 0.458175 0.016 Uiso 1 1 calc R . . . .
C18 C 0.90071(13) 0.81532(10) 0.43421(10) 0.0156(2) Uani 1 1 d . . . . .
C19 C 0.96294(15) 0.86551(11) 0.53059(11) 0.0215(3) Uani 1 1 d . . . . .
H19 H 0.909512 0.875036 0.587127 0.026 Uiso 1 1 calc R . . . .
C20 C 1.10571(16) 0.90167(12) 0.54268(12) 0.0272(3) Uani 1 1 d . . . . .
H20 H 1.150005 0.934657 0.608209 0.033 Uiso 1 1 calc R . . . .
C21 C 1.18288(15) 0.88968(12) 0.45966(13) 0.0282(3) Uani 1 1 d . . . . .
H21 H 1.279698 0.916709 0.468648 0.034 Uiso 1 1 calc R . . . .
C22 C 1.12030(13) 0.83822(11) 0.36247(12) 0.0228(3) Uani 1 1 d . . . . .
H22 H 1.173601 0.830427 0.305659 0.027 Uiso 1 1 calc R . . . .
C23 C 0.97879(12) 0.79897(10) 0.35118(10) 0.0160(2) Uani 1 1 d . . . . .
C24 C 0.88715(12) 0.72945(10) 0.25831(9) 0.0134(2) Uani 1 1 d . . . . .
H24 H 0.933734 0.696897 0.199749 0.016 Uiso 1 1 calc R . . . .
C25 C 0.79099(12) 0.79588(10) 0.23569(9) 0.0145(2) Uani 1 1 d . . . . .
C26 C 0.77440(14) 0.83455(11) 0.14891(10) 0.0199(2) Uani 1 1 d . . . . .
H26 H 0.826839 0.819650 0.092722 0.024 Uiso 1 1 calc R . . . .
C27 C 0.67893(15) 0.89585(11) 0.14594(11) 0.0228(3) Uani 1 1 d . . . . .
H27 H 0.666822 0.923400 0.087343 0.027 Uiso 1 1 calc R . . . .
C28 C 0.60174(14) 0.91682(11) 0.22773(11) 0.0210(3) Uani 1 1 d . . . . .
H28 H 0.537332 0.958690 0.224639 0.025 Uiso 1 1 calc R . . . .
C29 C 0.61772(13) 0.87699(10) 0.31468(10) 0.0175(2) Uani 1 1 d . . . . .
H29 H 0.563936 0.890858 0.370270 0.021 Uiso 1 1 calc R . . . .
C30 C 0.71342(12) 0.81674(10) 0.31882(9) 0.0140(2) Uani 1 1 d . . . . .
C31 C 0.78823(13) 0.51640(12) 0.45862(9) 0.0178(2) Uani 1 1 d . . . . .
H31A H 0.810373 0.574024 0.521449 0.027 Uiso 1 1 calc GR . . . .
H31B H 0.823077 0.453163 0.466024 0.027 Uiso 1 1 calc GR . . . .
H31C H 0.688802 0.490655 0.444255 0.027 Uiso 1 1 calc GR . . . .
C32 C 0.99861(12) 0.58210(11) 0.38055(10) 0.0156(2) Uani 1 1 d . . . . .
H32A H 1.039693 0.640060 0.440677 0.023 Uiso 1 1 calc GR . . . .
H32B H 1.034287 0.606653 0.319809 0.023 Uiso 1 1 calc GR . . . .
H32C H 1.021416 0.512565 0.384358 0.023 Uiso 1 1 calc GR . . . .
C33 C 0.42853(11) 0.46681(10) 0.12574(8) 0.01163(19) Uani 1 1 d . . . . .
H33 H 0.467403 0.452754 0.058340 0.014 Uiso 1 1 calc R . . . .
C34 C 0.30542(12) 0.37503(10) 0.14003(9) 0.0141(2) Uani 1 1 d . . . . .
H34A H 0.320002 0.301680 0.108426 0.017 Uiso 1 1 calc R . . . .
H34B H 0.223895 0.382491 0.104179 0.017 Uiso 1 1 calc R . . . .
C35 C 0.27647(11) 0.37647(10) 0.25172(9) 0.0142(2) Uani 1 1 d . . . . .
H35A H 0.211548 0.421914 0.271767 0.017 Uiso 1 1 calc R . . . .
H35B H 0.232138 0.299160 0.258423 0.017 Uiso 1 1 calc R . . . .
C36 C 0.40443(11) 0.42354(10) 0.32349(8) 0.01217(19) Uani 1 1 d . . . . .
H36 H 0.424506 0.370847 0.363445 0.015 Uiso 1 1 calc R . . . .
C37 C 0.45008(11) 0.53635(10) 0.37063(8) 0.01205(19) Uani 1 1 d . . . . .
H37 H 0.498001 0.551645 0.439139 0.014 Uiso 1 1 calc R . . . .
C38 C 0.38325(12) 0.62546(10) 0.35383(9) 0.0146(2) Uani 1 1 d . . . . .
H38A H 0.443700 0.699864 0.386477 0.017 Uiso 1 1 calc R . . . .
H38B H 0.296244 0.615578 0.387432 0.017 Uiso 1 1 calc R . . . .
C39 C 0.35347(12) 0.62331(10) 0.24143(9) 0.0143(2) Uani 1 1 d . . . . .
H39A H 0.259501 0.575863 0.219328 0.017 Uiso 1 1 calc R . . . .
H39B H 0.357394 0.700120 0.234236 0.017 Uiso 1 1 calc R . . . .
C40 C 0.45295(11) 0.57919(10) 0.17254(9) 0.01232(19) Uani 1 1 d . . . . .
H40 H 0.506370 0.632865 0.133575 0.015 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 P1 2.1450(3) . ?
Ni1 P2 2.1438(3) . ?
Ni1 C33 2.0933(11) . ?
Ni1 C36 2.1036(11) . ?
Ni1 C37 2.0938(11) . ?
Ni1 C40 2.1074(11) . ?
P1 N1 1.6955(10) . ?
P1 C1 1.9313(12) . ?
P1 C8 1.9131(12) . ?
P2 N2 1.6967(10) . ?
P2 C17 1.9225(12) . ?
P2 C24 1.9144(12) . ?
N1 C15 1.4556(15) . ?
N1 C16 1.4513(15) . ?
N2 C31 1.4522(15) . ?
N2 C32 1.4518(15) . ?
C1 H1 1.0000 . ?
C1 C2 1.5065(16) . ?
C1 C14 1.5123(16) . ?
C2 C3 1.3876(17) . ?
C2 C7 1.4036(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.3990(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.3858(17) . ?
C7 C8 1.5153(16) . ?
C8 H8 1.0000 . ?
C8 C9 1.5111(17) . ?
C9 C10 1.3893(17) . ?
C9 C14 1.4026(17) . ?
C10 H10 0.9500 . ?
C10 C11 1.396(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.3952(19) . ?
C13 H13 0.9500 . ?
C13 C14 1.3921(17) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.5075(17) . ?
C17 C30 1.5155(17) . ?
C18 C19 1.3901(18) . ?
C18 C23 1.3964(19) . ?
C19 H19 0.9500 . ?
C19 C20 1.398(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.403(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.3876(17) . ?
C23 C24 1.5187(17) . ?
C24 H24 1.0000 . ?
C24 C25 1.5130(17) . ?
C25 C26 1.3886(17) . ?
C25 C30 1.4027(18) . ?
C26 H26 0.9500 . ?
C26 C27 1.3979(19) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.3979(19) . ?
C29 H29 0.9500 . ?
C29 C30 1.3921(17) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.5149(16) . ?
C33 C40 1.3902(17) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.5423(17) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.5202(16) . ?
C36 H36 1.0000 . ?
C36 C37 1.3920(17) . ?
C37 H37 1.0000 . ?
C37 C38 1.5151(17) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.5418(17) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.5197(16) . ?
C40 H40 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Ni1 P1 91.417(12) . . ?
C33 Ni1 P1 97.29(3) . . ?
C33 Ni1 P2 139.83(3) . . ?
C33 Ni1 C36 85.35(4) . . ?
C33 Ni1 C37 101.39(4) . . ?
C33 Ni1 C40 38.65(5) . . ?
C36 Ni1 P1 108.86(3) . . ?
C36 Ni1 P2 128.46(3) . . ?
C36 Ni1 C40 94.20(4) . . ?
C37 Ni1 P1 139.52(3) . . ?
C37 Ni1 P2 96.76(3) . . ?
C37 Ni1 C36 38.74(5) . . ?
C37 Ni1 C40 85.25(4) . . ?
C40 Ni1 P1 129.01(3) . . ?
C40 Ni1 P2 109.07(3) . . ?
N1 P1 Ni1 109.19(4) . . ?
N1 P1 C1 109.62(5) . . ?
N1 P1 C8 104.85(5) . . ?
C1 P1 Ni1 121.71(4) . . ?
C8 P1 Ni1 128.75(4) . . ?
C8 P1 C1 78.91(5) . . ?
N2 P2 Ni1 108.85(4) . . ?
N2 P2 C17 109.11(5) . . ?
N2 P2 C24 104.24(5) . . ?
C17 P2 Ni1 120.82(4) . . ?
C24 P2 Ni1 130.88(4) . . ?
C24 P2 C17 79.03(5) . . ?
C15 N1 P1 115.11(8) . . ?
C16 N1 P1 128.15(8) . . ?
C16 N1 C15 112.54(9) . . ?
C31 N2 P2 115.34(8) . . ?
C32 N2 P2 127.88(8) . . ?
C32 N2 C31 113.11(9) . . ?
P1 C1 H1 116.4 . . ?
C2 C1 P1 101.03(7) . . ?
C2 C1 H1 116.4 . . ?
C2 C1 C14 107.91(10) . . ?
C14 C1 P1 95.78(7) . . ?
C14 C1 H1 116.4 . . ?
C3 C2 C1 129.25(11) . . ?
C3 C2 C7 120.56(11) . . ?
C7 C2 C1 110.07(10) . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.65(12) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.64(12) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.73(12) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 120.7 . . ?
C7 C6 C5 118.69(12) . . ?
C7 C6 H6 120.7 . . ?
C2 C7 C8 110.11(10) . . ?
C6 C7 C2 120.62(11) . . ?
C6 C7 C8 129.14(11) . . ?
P1 C8 H8 116.4 . . ?
C7 C8 P1 102.35(8) . . ?
C7 C8 H8 116.4 . . ?
C9 C8 P1 95.83(7) . . ?
C9 C8 C7 106.88(9) . . ?
C9 C8 H8 116.4 . . ?
C10 C9 C8 129.06(12) . . ?
C10 C9 C14 121.04(12) . . ?
C14 C9 C8 109.89(10) . . ?
C9 C10 H10 120.9 . . ?
C9 C10 C11 118.27(13) . . ?
C11 C10 H10 120.9 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.01(12) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.68(13) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.80(13) . . ?
C14 C13 H13 120.6 . . ?
C9 C14 C1 110.36(10) . . ?
C13 C14 C1 129.43(11) . . ?
C13 C14 C9 120.20(11) . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P2 C17 H17 116.3 . . ?
C18 C17 P2 100.65(8) . . ?
C18 C17 H17 116.3 . . ?
C18 C17 C30 108.45(10) . . ?
C30 C17 P2 95.94(7) . . ?
C30 C17 H17 116.3 . . ?
C19 C18 C17 128.82(12) . . ?
C19 C18 C23 120.89(12) . . ?
C23 C18 C17 110.15(10) . . ?
C18 C19 H19 120.7 . . ?
C18 C19 C20 118.69(14) . . ?
C20 C19 H19 120.7 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.36(13) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.01(13) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 120.7 . . ?
C23 C22 C21 118.51(14) . . ?
C23 C22 H22 120.7 . . ?
C18 C23 C24 110.19(10) . . ?
C22 C23 C18 120.44(12) . . ?
C22 C23 C24 129.24(13) . . ?
P2 C24 H24 116.4 . . ?
C23 C24 P2 101.64(8) . . ?
C23 C24 H24 116.4 . . ?
C25 C24 P2 96.08(7) . . ?
C25 C24 C23 107.08(10) . . ?
C25 C24 H24 116.4 . . ?
C26 C25 C24 128.99(12) . . ?
C26 C25 C30 121.15(12) . . ?
C30 C25 C24 109.85(10) . . ?
C25 C26 H26 120.7 . . ?
C25 C26 C27 118.63(13) . . ?
C27 C26 H26 120.7 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.62(12) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.67(12) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.18(13) . . ?
C30 C29 H29 120.4 . . ?
C25 C30 C17 110.26(10) . . ?
C29 C30 C17 130.00(12) . . ?
C29 C30 C25 119.74(11) . . ?
N2 C31 H31A 109.5 . . ?
N2 C31 H31B 109.5 . . ?
N2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C32 H32A 109.5 . . ?
N2 C32 H32B 109.5 . . ?
N2 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Ni1 C33 H33 114.6 . . ?
C34 C33 Ni1 108.59(7) . . ?
C34 C33 H33 114.6 . . ?
C40 C33 Ni1 71.22(6) . . ?
C40 C33 H33 114.6 . . ?
C40 C33 C34 124.74(10) . . ?
C33 C34 H34A 108.8 . . ?
C33 C34 H34B 108.8 . . ?
C33 C34 C35 113.87(9) . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
C34 C35 H35A 108.9 . . ?
C34 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C36 C35 C34 113.28(9) . . ?
C36 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
Ni1 C36 H36 115.0 . . ?
C35 C36 Ni1 110.73(7) . . ?
C35 C36 H36 115.0 . . ?
C37 C36 Ni1 70.25(6) . . ?
C37 C36 C35 122.42(10) . . ?
C37 C36 H36 115.0 . . ?
Ni1 C37 H37 114.6 . . ?
C36 C37 Ni1 71.01(6) . . ?
C36 C37 H37 114.6 . . ?
C36 C37 C38 124.70(10) . . ?
C38 C37 Ni1 108.73(7) . . ?
C38 C37 H37 114.6 . . ?
C37 C38 H38A 108.8 . . ?
C37 C38 H38B 108.8 . . ?
C37 C38 C39 113.91(9) . . ?
H38A C38 H38B 107.7 . . ?
C39 C38 H38A 108.8 . . ?
C39 C38 H38B 108.8 . . ?
C38 C39 H39A 108.9 . . ?
C38 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C40 C39 C38 113.32(9) . . ?
C40 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
Ni1 C40 H40 115.0 . . ?
C33 C40 Ni1 70.13(6) . . ?
C33 C40 C39 122.53(10) . . ?
C33 C40 H40 115.0 . . ?
C39 C40 Ni1 110.75(7) . . ?
C39 C40 H40 115.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_p17270_a
_database_code_depnum_ccdc_archive 'CCDC 1578146'
_audit_update_record             
;
2017-10-05 deposited with the CCDC.
2017-12-20 downloaded from the CCDC.
;
_audit_creation_date             2017-08-14
_audit_creation_method           
;
Olex2 1.2
(compiled Aug 10 2017 17:28:52 for OlexSys, GUI svn.r5375),
SHELXL-2016,
and manual edit
;
_shelxl_version_number           2014-2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H32 Cl2 N2 Ni P2, 2(C4 H8 O)'
_chemical_formula_sum            'C40 H48 Cl2 N2 Ni O2 P2'
_chemical_formula_weight         780.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.2751(11)
_cell_length_b                   11.6325(7)
_cell_length_c                   18.6817(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.593(2)
_cell_angle_gamma                90
_cell_volume                     3753.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9843
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.65
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.879
_shelx_estimated_absorpt_T_min   0.817
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_correction_T_min  0.7039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0746 before and 0.0532 after correction.
The Ratio of minimum to maximum transmission is 0.9415.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            379989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         38.883
_diffrn_reflns_theta_min         2.358
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CMOS Area Detector'
_diffrn_detector_type            'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_source_power             0.05
_diffrn_source_voltage           50
_diffrn_source_current           1
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17363
_reflns_number_total             21322
_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       'SAINT V8.38A (Bruker-AXS, 2016)'
_computing_data_collection       'BIS V6.2.1/2016-03-01'
_computing_data_reduction        'SAINT V8.38A (Bruker-AXS, 2016)'
_computing_molecular_graphics    'DIAMOND 3 (Crystal Impact, 1999)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         21322
_refine_ls_number_restraints     177
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0351P)²+1.5892P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0831
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1B-C33B \\sim O1A-C33A \\sim O1A-C36A \\sim O1B-C36B
 with sigma of 0.02
 C33B-C34B \\sim C34A-C33A \\sim C35B-C36B \\sim C36A-C35A
 with sigma of 0.02
 C35B-C34B \\sim C34A-C35A
 with sigma of 0.02
3. Rigid bond restraints
 O1B, C33B, C34B, C35B, C36B, O1A, C33A, C34A, C35A, C36A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O1B \\sim C33B \\sim C34B \\sim C35B \\sim C36B \\sim O1A \\sim C33A \\sim C34A
\\sim C35A \\sim C36A: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
5. Others
 Sof(O1A)=Sof(C33A)=Sof(H33C)=Sof(H33D)=Sof(C34A)=Sof(H34C)=Sof(H34D)=
 Sof(C35A)=Sof(H35C)=Sof(H35D)=Sof(C36A)=Sof(H36C)=Sof(H36D)=1-FVAR(1)
 Sof(O1B)=Sof(C33B)=Sof(H33A)=Sof(H33B)=Sof(C34B)=Sof(H34A)=Sof(H34B)=
 Sof(C35B)=Sof(H35A)=Sof(H35B)=Sof(C36B)=Sof(H36A)=Sof(H36B)=FVAR(1)
 Sof(O2A)=Sof(C37A)=Sof(H37C)=Sof(H37D)=Sof(C38A)=Sof(H38C)=Sof(H38D)=
 Sof(C39A)=Sof(H39C)=Sof(H39D)=Sof(C40A)=Sof(H40C)=Sof(H40D)=1-FVAR(2)
 Sof(O2B)=Sof(C37B)=Sof(H37A)=Sof(H37B)=Sof(C38B)=Sof(H38A)=Sof(H38B)=
 Sof(C39B)=Sof(H39A)=Sof(H39B)=Sof(C40B)=Sof(H40A)=Sof(H40B)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C8(H8), C17(H17), C24(H24)
6.b Secondary CH2 refined with riding coordinates:
 C33B(H33A,H33B), C34B(H34A,H34B), C35B(H35A,H35B), C36B(H36A,H36B), C37B(H37A,
 H37B), C38B(H38A,H38B), C39B(H39A,H39B), C40B(H40A,H40B), C33A(H33C,H33D),
 C34A(H34C,H34D), C35A(H35C,H35D), C36A(H36C,H36D), C37A(H37C,H37D), C38A(H38C,
 H38D), C39A(H39C,H39D), C40A(H40C,H40D)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C19(H19), C20(H20), C21(H21), C22(H22), C26(H26), C27(H27), C28(H28), C29(H29)
6.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.49443(2) 0.53245(2) 0.74097(2) 0.01061(2) Uani 1 1 d . . . . .
Cl1 Cl 0.49953(2) 0.36689(2) 0.68753(2) 0.01682(4) Uani 1 1 d . . . . .
Cl2 Cl 0.48881(2) 0.69778(2) 0.79519(2) 0.02100(4) Uani 1 1 d . . . . .
P1 P 0.36780(2) 0.52389(2) 0.73971(2) 0.01035(3) Uani 1 1 d . . . . .
P2 P 0.62103(2) 0.54502(2) 0.74183(2) 0.01130(3) Uani 1 1 d . . . . .
N1 N 0.33724(4) 0.46079(6) 0.81316(4) 0.01544(11) Uani 1 1 d . . . . .
N2 N 0.64923(4) 0.61695(7) 0.67081(4) 0.01765(12) Uani 1 1 d . . . . .
C1 C 0.31799(4) 0.47055(6) 0.65590(4) 0.01327(11) Uani 1 1 d . . . . .
H1 H 0.326293 0.388105 0.642910 0.016 Uiso 1 1 calc R . . . .
C2 C 0.23548(4) 0.50800(7) 0.66843(4) 0.01357(12) Uani 1 1 d . . . . .
C3 C 0.16738(5) 0.44877(8) 0.65361(5) 0.01876(14) Uani 1 1 d . . . . .
H3 H 0.168529 0.375858 0.630739 0.023 Uiso 1 1 calc R . . . .
C4 C 0.09700(5) 0.49887(9) 0.67310(6) 0.02247(16) Uani 1 1 d . . . . .
H4 H 0.049882 0.459447 0.663433 0.027 Uiso 1 1 calc R . . . .
C5 C 0.09529(5) 0.60560(9) 0.70643(5) 0.02119(16) Uani 1 1 d . . . . .
H5 H 0.047005 0.638327 0.719291 0.025 Uiso 1 1 calc R . . . .
C6 C 0.16394(5) 0.66552(7) 0.72129(5) 0.01653(13) Uani 1 1 d . . . . .
H6 H 0.162707 0.738430 0.744162 0.020 Uiso 1 1 calc R . . . .
C7 C 0.23380(4) 0.61614(7) 0.70189(4) 0.01286(11) Uani 1 1 d . . . . .
C8 C 0.31536(4) 0.66046(6) 0.71350(4) 0.01232(11) Uani 1 1 d . . . . .
H8 H 0.321759 0.727932 0.746200 0.015 Uiso 1 1 calc R . . . .
C9 C 0.35359(4) 0.66840(7) 0.64093(4) 0.01376(12) Uani 1 1 d . . . . .
C10 C 0.38737(5) 0.76241(7) 0.60741(5) 0.01827(14) Uani 1 1 d . . . . .
H10 H 0.388761 0.835447 0.630134 0.022 Uiso 1 1 calc R . . . .
C11 C 0.41921(5) 0.74715(9) 0.53961(5) 0.02275(17) Uani 1 1 d . . . . .
H11 H 0.440392 0.811346 0.515235 0.027 Uiso 1 1 calc R . . . .
C12 C 0.42040(6) 0.63938(9) 0.50721(5) 0.02352(17) Uani 1 1 d . . . . .
H12 H 0.442551 0.630704 0.461193 0.028 Uiso 1 1 calc R . . . .
C13 C 0.38928(5) 0.54417(8) 0.54186(5) 0.01939(15) Uani 1 1 d . . . . .
H13 H 0.391508 0.470044 0.520637 0.023 Uiso 1 1 calc R . . . .
C14 C 0.35492(5) 0.55982(7) 0.60813(4) 0.01428(12) Uani 1 1 d . . . . .
C15 C 0.25764(5) 0.43864(8) 0.83396(5) 0.01797(14) Uani 1 1 d . . . . .
H15A H 0.240613 0.498585 0.867130 0.027 Uiso 1 1 calc GR . . . .
H15B H 0.254552 0.363490 0.857466 0.027 Uiso 1 1 calc GR . . . .
H15C H 0.224161 0.438949 0.791290 0.027 Uiso 1 1 calc GR . . . .
C16 C 0.39326(5) 0.43456(9) 0.86994(5) 0.02197(16) Uani 1 1 d . . . . .
H16A H 0.445780 0.448048 0.852456 0.033 Uiso 1 1 calc GR . . . .
H16B H 0.387941 0.353873 0.884140 0.033 Uiso 1 1 calc GR . . . .
H16C H 0.383663 0.484171 0.911303 0.033 Uiso 1 1 calc GR . . . .
C17 C 0.66794(4) 0.58609(6) 0.83065(4) 0.01320(11) Uani 1 1 d . . . . .
H17 H 0.656354 0.664583 0.849552 0.016 Uiso 1 1 calc R . . . .
C18 C 0.63277(4) 0.48512(7) 0.87008(4) 0.01304(11) Uani 1 1 d . . . . .
C19 C 0.59582(5) 0.48446(7) 0.93586(4) 0.01586(13) Uani 1 1 d . . . . .
H19 H 0.592168 0.552607 0.963645 0.019 Uiso 1 1 calc R . . . .
C20 C 0.56429(5) 0.38148(8) 0.96004(5) 0.01890(14) Uani 1 1 d . . . . .
H20 H 0.540369 0.378711 1.005569 0.023 Uiso 1 1 calc R . . . .
C21 C 0.56746(5) 0.28232(8) 0.91808(5) 0.01947(15) Uani 1 1 d . . . . .
H21 H 0.544671 0.213262 0.934982 0.023 Uiso 1 1 calc R . . . .
C22 C 0.60358(5) 0.28325(7) 0.85176(5) 0.01632(13) Uani 1 1 d . . . . .
H22 H 0.604740 0.216094 0.822846 0.020 Uiso 1 1 calc R . . . .
C23 C 0.63787(4) 0.38465(6) 0.82886(4) 0.01296(11) Uani 1 1 d . . . . .
C24 C 0.67830(4) 0.40961(6) 0.75906(4) 0.01357(12) Uani 1 1 d . . . . .
H24 H 0.675416 0.348632 0.721390 0.016 Uiso 1 1 calc R . . . .
C25 C 0.75793(4) 0.45657(7) 0.77699(5) 0.01450(12) Uani 1 1 d . . . . .
C26 C 0.82997(5) 0.41333(8) 0.75880(5) 0.01915(15) Uani 1 1 d . . . . .
H26 H 0.834211 0.344410 0.731835 0.023 Uiso 1 1 calc R . . . .
C27 C 0.89634(5) 0.47335(9) 0.78098(6) 0.02361(18) Uani 1 1 d . . . . .
H27 H 0.946057 0.444887 0.768865 0.028 Uiso 1 1 calc R . . . .
C28 C 0.89022(5) 0.57394(9) 0.82047(6) 0.02328(17) Uani 1 1 d . . . . .
H28 H 0.935767 0.613991 0.834692 0.028 Uiso 1 1 calc R . . . .
C29 C 0.81768(5) 0.61698(8) 0.83956(5) 0.01892(14) Uani 1 1 d . . . . .
H29 H 0.813570 0.685358 0.867069 0.023 Uiso 1 1 calc R . . . .
C30 C 0.75176(4) 0.55781(7) 0.81752(4) 0.01429(12) Uani 1 1 d . . . . .
C31 C 0.72822(5) 0.64964(8) 0.65269(5) 0.02056(15) Uani 1 1 d . . . . .
H31A H 0.735034 0.732389 0.660311 0.031 Uiso 1 1 calc GR . . . .
H31B H 0.737818 0.631179 0.602372 0.031 Uiso 1 1 calc GR . . . .
H31C H 0.764831 0.607289 0.683209 0.031 Uiso 1 1 calc GR . . . .
C32 C 0.59075(5) 0.67144(8) 0.62499(5) 0.01847(14) Uani 1 1 d . . . . .
H32A H 0.540278 0.635691 0.633354 0.028 Uiso 1 1 calc GR . . . .
H32B H 0.604853 0.661528 0.574692 0.028 Uiso 1 1 calc GR . . . .
H32C H 0.587920 0.753616 0.636215 0.028 Uiso 1 1 calc GR . . . .
O1B O 0.31886(6) 0.26103(8) 0.53826(6) 0.0280(2) Uani 0.802(2) 1 d D U P A 1
C33B C 0.38125(17) 0.1909(2) 0.56372(14) 0.0284(4) Uani 0.802(2) 1 d D U P A 1
H33A H 0.374533 0.172831 0.615072 0.034 Uiso 0.802(2) 1 calc R . P A 1
H33B H 0.431237 0.231259 0.557868 0.034 Uiso 0.802(2) 1 calc R . P A 1
C34B C 0.3797(3) 0.0809(4) 0.5193(2) 0.0286(7) Uani 0.802(2) 1 d D U P A 1
H34A H 0.387538 0.012298 0.549816 0.034 Uiso 0.802(2) 1 calc R . P A 1
H34B H 0.419913 0.082398 0.481914 0.034 Uiso 0.802(2) 1 calc R . P A 1
C35B C 0.2986(3) 0.0821(5) 0.4860(3) 0.0295(7) Uani 0.802(2) 1 d D U P A 1
H35A H 0.301121 0.092695 0.433535 0.035 Uiso 0.802(2) 1 calc R . P A 1
H35B H 0.271118 0.009297 0.496218 0.035 Uiso 0.802(2) 1 calc R . P A 1
C36B C 0.25825(19) 0.1828(3) 0.52093(17) 0.0275(5) Uani 0.802(2) 1 d D U P A 1
H36A H 0.220434 0.218357 0.487483 0.033 Uiso 0.802(2) 1 calc R . P A 1
H36B H 0.230866 0.158014 0.564588 0.033 Uiso 0.802(2) 1 calc R . P A 1
O2B O 0.6125(4) 0.7661(6) 0.9820(4) 0.0383(11) Uani 0.561(14) 1 d . . P B 1
C37B C 0.6852(4) 0.8047(7) 1.0037(4) 0.0315(10) Uani 0.561(14) 1 d . . P B 1
H37A H 0.724895 0.746539 0.991707 0.038 Uiso 0.561(14) 1 calc R . P B 1
H37B H 0.686202 0.816430 1.056167 0.038 Uiso 0.561(14) 1 calc R . P B 1
C38B C 0.7043(4) 0.9251(5) 0.9633(3) 0.0364(9) Uani 0.561(14) 1 d . . P B 1
H38A H 0.731994 0.979859 0.995002 0.044 Uiso 0.561(14) 1 calc R . P B 1
H38B H 0.734355 0.912985 0.919061 0.044 Uiso 0.561(14) 1 calc R . P B 1
C39B C 0.6223(3) 0.9633(4) 0.9473(3) 0.0320(10) Uani 0.561(14) 1 d . . P B 1
H39A H 0.608659 1.032198 0.975577 0.038 Uiso 0.561(14) 1 calc R . P B 1
H39B H 0.615111 0.980627 0.895732 0.038 Uiso 0.561(14) 1 calc R . P B 1
C40B C 0.5752(2) 0.8623(3) 0.9688(4) 0.0379(8) Uani 0.561(14) 1 d . . P B 1
H40A H 0.546155 0.883465 1.012305 0.045 Uiso 0.561(14) 1 calc R . P B 1
H40B H 0.536629 0.847255 0.930377 0.045 Uiso 0.561(14) 1 calc R . P B 1
O1A O 0.3076(3) 0.1954(4) 0.5978(2) 0.0283(9) Uani 0.198(2) 1 d D U P A 2
C33A C 0.3847(7) 0.1617(12) 0.5780(7) 0.048(3) Uani 0.198(2) 1 d D U P A 2
H33C H 0.409151 0.116075 0.616818 0.058 Uiso 0.198(2) 1 calc R . P A 2
H33D H 0.416971 0.230572 0.569346 0.058 Uiso 0.198(2) 1 calc R . P A 2
C34A C 0.3783(12) 0.0905(19) 0.5105(9) 0.027(2) Uani 0.198(2) 1 d D U P A 2
H34C H 0.393692 0.009937 0.520180 0.032 Uiso 0.198(2) 1 calc R . P A 2
H34D H 0.412268 0.122016 0.472929 0.032 Uiso 0.198(2) 1 calc R . P A 2
C35A C 0.2919(12) 0.097(2) 0.4864(12) 0.029(3) Uani 0.198(2) 1 d D U P A 2
H35C H 0.286589 0.115592 0.434882 0.035 Uiso 0.198(2) 1 calc R . P A 2
H35D H 0.264166 0.023961 0.496350 0.035 Uiso 0.198(2) 1 calc R . P A 2
C36A C 0.2639(9) 0.1936(13) 0.5333(7) 0.032(3) Uani 0.198(2) 1 d D U P A 2
H36C H 0.269814 0.267786 0.507921 0.039 Uiso 0.198(2) 1 calc R . P A 2
H36D H 0.208408 0.182747 0.544021 0.039 Uiso 0.198(2) 1 calc R . P A 2
O2A O 0.6282(7) 0.7625(7) 0.9734(5) 0.0444(19) Uani 0.439(14) 1 d . . P B 2
C37A C 0.7006(6) 0.8107(10) 0.9990(6) 0.0374(16) Uani 0.439(14) 1 d . . P B 2
H37C H 0.696750 0.840206 1.048530 0.045 Uiso 0.439(14) 1 calc R . P B 2
H37D H 0.743786 0.755067 0.995900 0.045 Uiso 0.439(14) 1 calc R . P B 2
C38A C 0.7067(5) 0.8969(8) 0.9501(6) 0.0429(16) Uani 0.439(14) 1 d . . P B 2
H38C H 0.728087 0.866317 0.904974 0.052 Uiso 0.439(14) 1 calc R . P B 2
H38D H 0.742336 0.956913 0.968527 0.052 Uiso 0.439(14) 1 calc R . P B 2
C39A C 0.6270(4) 0.9485(7) 0.9361(5) 0.0492(18) Uani 0.439(14) 1 d . . P B 2
H39C H 0.615528 1.008884 0.971771 0.059 Uiso 0.439(14) 1 calc R . P B 2
H39D H 0.624258 0.982839 0.887659 0.059 Uiso 0.439(14) 1 calc R . P B 2
C40A C 0.5737(2) 0.8563(3) 0.9419(4) 0.0286(8) Uani 0.439(14) 1 d . . P B 2
H40C H 0.552148 0.833617 0.894694 0.034 Uiso 0.439(14) 1 calc R . P B 2
H40D H 0.530938 0.874875 0.974810 0.034 Uiso 0.439(14) 1 calc R . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 Cl1 2.1715(2) . ?
Ni1 Cl2 2.1763(2) . ?
Ni1 P1 2.1897(3) . ?
Ni1 P2 2.1917(3) . ?
P1 N1 1.6478(7) . ?
P1 C1 1.8839(8) . ?
P1 C8 1.8908(8) . ?
P2 N2 1.6466(7) . ?
P2 C17 1.9001(8) . ?
P2 C24 1.8861(8) . ?
N1 C15 1.4558(11) . ?
N1 C16 1.4606(12) . ?
N2 C31 1.4596(11) . ?
N2 C32 1.4619(11) . ?
C1 H1 1.0000 . ?
C1 C2 1.5109(11) . ?
C1 C14 1.5145(11) . ?
C2 C3 1.3888(11) . ?
C2 C7 1.4051(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.3998(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.3894(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.4009(12) . ?
C6 H6 0.9500 . ?
C6 C7 1.3881(11) . ?
C7 C8 1.5139(11) . ?
C8 H8 1.0000 . ?
C8 C9 1.5170(11) . ?
C9 C10 1.3915(11) . ?
C9 C14 1.4042(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.3973(13) . ?
C11 H11 0.9500 . ?
C11 C12 1.3924(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.3935(14) . ?
C13 H13 0.9500 . ?
C13 C14 1.3905(12) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.5167(11) . ?
C17 C30 1.5074(11) . ?
C18 C19 1.3907(11) . ?
C18 C23 1.4028(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.3931(13) . ?
C20 H20 0.9500 . ?
C20 C21 1.3961(14) . ?
C21 H21 0.9500 . ?
C21 C22 1.3931(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.3895(11) . ?
C23 C24 1.5138(11) . ?
C24 H24 1.0000 . ?
C24 C25 1.5144(11) . ?
C25 C26 1.3879(11) . ?
C25 C30 1.4047(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.4015(14) . ?
C27 H27 0.9500 . ?
C27 C28 1.3878(16) . ?
C28 H28 0.9500 . ?
C28 C29 1.3992(13) . ?
C29 H29 0.9500 . ?
C29 C30 1.3893(12) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O1B C33B 1.429(3) . ?
O1B C36B 1.422(3) . ?
C33B H33A 0.9900 . ?
C33B H33B 0.9900 . ?
C33B C34B 1.525(4) . ?
C34B H34A 0.9900 . ?
C34B H34B 0.9900 . ?
C34B C35B 1.526(4) . ?
C35B H35A 0.9900 . ?
C35B H35B 0.9900 . ?
C35B C36B 1.514(4) . ?
C36B H36A 0.9900 . ?
C36B H36B 0.9900 . ?
O2B C37B 1.391(10) . ?
O2B C40B 1.314(8) . ?
C37B H37A 0.9900 . ?
C37B H37B 0.9900 . ?
C37B C38B 1.627(9) . ?
C38B H38A 0.9900 . ?
C38B H38B 0.9900 . ?
C38B C39B 1.512(9) . ?
C39B H39A 0.9900 . ?
C39B H39B 0.9900 . ?
C39B C40B 1.487(6) . ?
C40B H40A 0.9900 . ?
C40B H40B 0.9900 . ?
O1A C33A 1.441(11) . ?
O1A C36A 1.416(11) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C33A C34A 1.510(14) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C34A C35A 1.558(15) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C35A C36A 1.511(13) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
O2A C37A 1.447(13) . ?
O2A C40A 1.552(12) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C37A C38A 1.361(13) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C38A C39A 1.523(11) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C39A C40A 1.418(8) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ni1 Cl2 179.561(11) . . ?
Cl1 Ni1 P1 89.998(8) . . ?
Cl1 Ni1 P2 90.996(8) . . ?
Cl2 Ni1 P1 89.760(8) . . ?
Cl2 Ni1 P2 89.251(9) . . ?
P1 Ni1 P2 178.764(9) . . ?
N1 P1 Ni1 109.87(3) . . ?
N1 P1 C1 113.44(4) . . ?
N1 P1 C8 115.66(4) . . ?
C1 P1 Ni1 118.14(3) . . ?
C1 P1 C8 81.26(3) . . ?
C8 P1 Ni1 116.14(2) . . ?
N2 P2 Ni1 109.37(3) . . ?
N2 P2 C17 116.66(4) . . ?
N2 P2 C24 113.75(4) . . ?
C17 P2 Ni1 116.09(3) . . ?
C24 P2 Ni1 117.85(3) . . ?
C24 P2 C17 80.95(3) . . ?
C15 N1 P1 127.79(6) . . ?
C15 N1 C16 112.95(7) . . ?
C16 N1 P1 118.82(6) . . ?
C31 N2 P2 127.19(6) . . ?
C31 N2 C32 113.16(7) . . ?
C32 N2 P2 118.92(6) . . ?
P1 C1 H1 116.9 . . ?
C2 C1 P1 101.53(5) . . ?
C2 C1 H1 116.9 . . ?
C2 C1 C14 107.30(6) . . ?
C14 C1 P1 94.15(5) . . ?
C14 C1 H1 116.9 . . ?
C3 C2 C1 128.65(7) . . ?
C3 C2 C7 120.76(7) . . ?
C7 C2 C1 110.55(6) . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.54(8) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.74(8) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.76(8) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 120.7 . . ?
C7 C6 C5 118.61(8) . . ?
C7 C6 H6 120.7 . . ?
C2 C7 C8 110.19(6) . . ?
C6 C7 C2 120.58(7) . . ?
C6 C7 C8 129.20(7) . . ?
P1 C8 H8 116.9 . . ?
C7 C8 P1 101.17(5) . . ?
C7 C8 H8 116.9 . . ?
C7 C8 C9 107.81(6) . . ?
C9 C8 P1 94.06(5) . . ?
C9 C8 H8 116.9 . . ?
C10 C9 C8 129.69(8) . . ?
C10 C9 C14 120.11(8) . . ?
C14 C9 C8 110.15(7) . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.62(9) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.08(8) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.40(8) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.68(9) . . ?
C14 C13 H13 120.7 . . ?
C9 C14 C1 110.53(7) . . ?
C13 C14 C1 128.41(8) . . ?
C13 C14 C9 121.02(8) . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P2 C17 H17 116.9 . . ?
C18 C17 P2 93.44(5) . . ?
C18 C17 H17 116.9 . . ?
C30 C17 P2 101.82(5) . . ?
C30 C17 H17 116.9 . . ?
C30 C17 C18 107.47(6) . . ?
C19 C18 C17 128.56(7) . . ?
C19 C18 C23 120.83(7) . . ?
C23 C18 C17 110.54(7) . . ?
C18 C19 H19 120.8 . . ?
C18 C19 C20 118.42(8) . . ?
C20 C19 H19 120.8 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.71(8) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.90(8) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 120.8 . . ?
C23 C22 C21 118.47(8) . . ?
C23 C22 H22 120.8 . . ?
C18 C23 C24 110.20(6) . . ?
C22 C23 C18 120.59(7) . . ?
C22 C23 C24 129.05(7) . . ?
P2 C24 H24 116.8 . . ?
C23 C24 P2 93.51(5) . . ?
C23 C24 H24 116.8 . . ?
C23 C24 C25 107.74(7) . . ?
C25 C24 P2 102.13(5) . . ?
C25 C24 H24 116.8 . . ?
C26 C25 C24 129.04(8) . . ?
C26 C25 C30 120.60(8) . . ?
C30 C25 C24 110.36(6) . . ?
C25 C26 H26 120.7 . . ?
C25 C26 C27 118.68(9) . . ?
C27 C26 H26 120.7 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.71(8) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.71(8) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 120.6 . . ?
C30 C29 C28 118.73(9) . . ?
C30 C29 H29 120.6 . . ?
C25 C30 C17 110.43(7) . . ?
C29 C30 C17 129.00(8) . . ?
C29 C30 C25 120.57(8) . . ?
N2 C31 H31A 109.5 . . ?
N2 C31 H31B 109.5 . . ?
N2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C32 H32A 109.5 . . ?
N2 C32 H32B 109.5 . . ?
N2 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C36B O1B C33B 105.1(2) . . ?
O1B C33B H33A 110.4 . . ?
O1B C33B H33B 110.4 . . ?
O1B C33B C34B 106.8(2) . . ?
H33A C33B H33B 108.6 . . ?
C34B C33B H33A 110.4 . . ?
C34B C33B H33B 110.4 . . ?
C33B C34B H34A 111.2 . . ?
C33B C34B H34B 111.2 . . ?
C33B C34B C35B 103.0(3) . . ?
H34A C34B H34B 109.1 . . ?
C35B C34B H34A 111.2 . . ?
C35B C34B H34B 111.2 . . ?
C34B C35B H35A 110.8 . . ?
C34B C35B H35B 110.8 . . ?
H35A C35B H35B 108.9 . . ?
C36B C35B C34B 104.8(3) . . ?
C36B C35B H35A 110.8 . . ?
C36B C35B H35B 110.8 . . ?
O1B C36B C35B 104.6(3) . . ?
O1B C36B H36A 110.8 . . ?
O1B C36B H36B 110.8 . . ?
C35B C36B H36A 110.8 . . ?
C35B C36B H36B 110.8 . . ?
H36A C36B H36B 108.9 . . ?
C40B O2B C37B 102.7(6) . . ?
O2B C37B H37A 109.8 . . ?
O2B C37B H37B 109.8 . . ?
O2B C37B C38B 109.2(5) . . ?
H37A C37B H37B 108.3 . . ?
C38B C37B H37A 109.8 . . ?
C38B C37B H37B 109.8 . . ?
C37B C38B H38A 112.0 . . ?
C37B C38B H38B 112.0 . . ?
H38A C38B H38B 109.7 . . ?
C39B C38B C37B 98.7(5) . . ?
C39B C38B H38A 112.0 . . ?
C39B C38B H38B 112.0 . . ?
C38B C39B H39A 111.1 . . ?
C38B C39B H39B 111.1 . . ?
H39A C39B H39B 109.1 . . ?
C40B C39B C38B 103.2(4) . . ?
C40B C39B H39A 111.1 . . ?
C40B C39B H39B 111.1 . . ?
O2B C40B C39B 117.1(5) . . ?
O2B C40B H40A 108.0 . . ?
O2B C40B H40B 108.0 . . ?
C39B C40B H40A 108.0 . . ?
C39B C40B H40B 108.0 . . ?
H40A C40B H40B 107.3 . . ?
C36A O1A C33A 105.2(9) . . ?
O1A C33A H33C 110.2 . . ?
O1A C33A H33D 110.2 . . ?
O1A C33A C34A 107.7(12) . . ?
H33C C33A H33D 108.5 . . ?
C34A C33A H33C 110.2 . . ?
C34A C33A H33D 110.2 . . ?
C33A C34A H34C 110.5 . . ?
C33A C34A H34D 110.5 . . ?
C33A C34A C35A 106.2(14) . . ?
H34C C34A H34D 108.7 . . ?
C35A C34A H34C 110.5 . . ?
C35A C34A H34D 110.5 . . ?
C34A C35A H35C 111.7 . . ?
C34A C35A H35D 111.7 . . ?
H35C C35A H35D 109.5 . . ?
C36A C35A C34A 100.2(13) . . ?
C36A C35A H35C 111.7 . . ?
C36A C35A H35D 111.7 . . ?
O1A C36A C35A 109.5(11) . . ?
O1A C36A H36C 109.8 . . ?
O1A C36A H36D 109.8 . . ?
C35A C36A H36C 109.8 . . ?
C35A C36A H36D 109.8 . . ?
H36C C36A H36D 108.2 . . ?
C37A O2A C40A 111.8(7) . . ?
O2A C37A H37C 112.2 . . ?
O2A C37A H37D 112.2 . . ?
H37C C37A H37D 109.8 . . ?
C38A C37A O2A 97.9(9) . . ?
C38A C37A H37C 112.2 . . ?
C38A C37A H37D 112.2 . . ?
C37A C38A H38C 109.8 . . ?
C37A C38A H38D 109.8 . . ?
C37A C38A C39A 109.2(7) . . ?
H38C C38A H38D 108.3 . . ?
C39A C38A H38C 109.8 . . ?
C39A C38A H38D 109.8 . . ?
C38A C39A H39C 110.5 . . ?
C38A C39A H39D 110.5 . . ?
H39C C39A H39D 108.7 . . ?
C40A C39A C38A 106.0(5) . . ?
C40A C39A H39C 110.5 . . ?
C40A C39A H39D 110.5 . . ?
O2A C40A H40C 111.8 . . ?
O2A C40A H40D 111.8 . . ?
C39A C40A O2A 99.8(6) . . ?
C39A C40A H40C 111.8 . . ?
C39A C40A H40D 111.8 . . ?
H40C C40A H40D 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
