data_kjc008s
_audit_creation_date               2020-03-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2014/7'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C48 H108 N4 Ni4 P4, C6 H14'
_chemical_formula_sum              'C54 H122 N4 Ni4 P4'
_chemical_formula_weight           1186.27
_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'   0.0040   0.0020 'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
 'H'  'H'   0.0000   0.0000 'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
 'N'  'N'   0.0076   0.0040 'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
 'Ni' 'Ni' 0.3262 1.3024 'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
 'P'  'P'   0.1183   0.1134 'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'

_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             15
_space_group_name_H-M_alt          'C 1 2/c 1'
_space_group_name_Hall             '-C 2yc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                     22.835(8)
_cell_length_b                     12.983(5)
_cell_length_c                     23.781(13)
_cell_angle_alpha                  90
_cell_angle_beta                   115.457(8)
_cell_angle_gamma                  90
_cell_volume                       6366(5)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      1139
_cell_measurement_temperature      100(2)
_cell_measurement_theta_max        14.96
_cell_measurement_theta_min        2.47
_shelx_estimated_absorpt_T_max     0.943
_shelx_estimated_absorpt_T_min     0.799
_exptl_absorpt_coefficient_mu      1.641
_exptl_absorpt_correction_T_max    0.943
_exptl_absorpt_correction_T_min    0.834
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     
; 
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. 
; 
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'dark green'
_exptl_crystal_density_diffrn      1.238
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      'not measured'
_exptl_crystal_description         plate
_exptl_crystal_F_000               2584
_exptl_crystal_size_max            0.143
_exptl_crystal_size_mid            0.143
_exptl_crystal_size_min            0.036
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0490
_diffrn_reflns_av_unetI/netI       0.0443
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.999
_diffrn_reflns_limit_h_max         34
_diffrn_reflns_limit_h_min         -33
_diffrn_reflns_limit_k_max         19
_diffrn_reflns_limit_k_min         -19
_diffrn_reflns_limit_l_max         35
_diffrn_reflns_limit_l_min         -35
_diffrn_reflns_number              57846
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  0.999
_diffrn_reflns_theta_full          27.706
_diffrn_reflns_theta_max           35.327
_diffrn_reflns_theta_min           2.068
_diffrn_ambient_temperature        100.0
_diffrn_detector_area_resol_mean   10.42
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  0.999
_diffrn_measurement_device_type    'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method         'φ and ω shutterless scans' 
_diffrn_radiation_type             synchrotron
_diffrn_radiation_wavelength       0.7749
_diffrn_source                     'Advanced Light Source station 11.3.1' 
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  8114
_reflns_number_total               11090
_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 v8.34A (Bruker, 2013)'
_computing_data_collection         'Bruker APEX3'
_computing_data_reduction          'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL (Sheldrick, 2008)'
_computing_structure_solution      'XT (Sheldrick, 2015)'
_refine_diff_density_max           0.430
_refine_diff_density_min           -0.426
_refine_diff_density_rms           0.077
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.052
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       345
_refine_ls_number_reflns           11090
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0528
_refine_ls_R_factor_gt             0.0314
_refine_ls_restrained_S_all        1.052
_refine_ls_shift/su_max            0.004
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0325P)²+0.0823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0692
_refine_ls_wR_factor_ref           0.0743
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C1T)=Sof(H1TA)=Sof(H1TB)=Sof(C2T)=Sof(H2TA)=Sof(H2TB)=Sof(C3T)=Sof(H3TA)=
 Sof(H3TB)=Sof(H3TC)=1-FVAR(1)
 Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(C2S)=Sof(H2SA)=Sof(H2SB)=Sof(C3S)=Sof(H3SA)=
 Sof(H3SB)=Sof(H3SC)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C2S(H2SA,H2SB), C1T(H1TA,H1TB), C2T(H2TA,H2TB)
3.b Me refined with riding coordinates:
 C3S(H3SA,H3SB,H3SC), C3T(H3TA,H3TB,H3TC)
3.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C),
 C44(H44A,H44B,H44C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,
 H54C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       ?
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Ni1 Ni 0.5000 0.74670(2) 0.2500 0.01354(5) Uani 1 2 d S T P . .
 Ni2 Ni 0.57459(2) 0.61420(2) 0.30223(2) 0.01334(4) Uani 1 1 d . . . . .
 Ni3 Ni 0.5000 0.48170(2) 0.2500 0.01418(6) Uani 1 2 d S T P . .
 N1 N 0.58979(5) 0.74329(8) 0.27837(5) 0.0157(2) Uani 1 1 d . . . . .
 P1 P 0.63829(2) 0.80027(3) 0.25846(2) 0.01486(7) Uani 1 1 d . . . . .
 N2 N 0.56432(6) 0.48640(8) 0.33120(5) 0.0174(2) Uani 1 1 d . . . . .
 P2 P 0.58681(2) 0.41983(3) 0.39151(2) 0.01323(7) Uani 1 1 d . . . . .
 C11 C 0.62044(7) 0.77550(12) 0.17385(7) 0.0228(3) Uani 1 1 d . . . . .
 C12 C 0.65147(8) 0.85082(14) 0.14481(8) 0.0336(4) Uani 1 1 d . . . . .
 H12A H 0.6325 0.9194 0.1420 0.050 Uiso 1 1 calc GR . . . .
 H12B H 0.6435 0.8269 0.1030 0.050 Uiso 1 1 calc GR . . . .
 H12C H 0.6983 0.8542 0.1709 0.050 Uiso 1 1 calc GR . . . .
 C13 C 0.64281(8) 0.66558(12) 0.16833(7) 0.0304(4) Uani 1 1 d . . . . .
 H13A H 0.6903 0.6633 0.1868 0.046 Uiso 1 1 calc GR . . . .
 H13B H 0.6255 0.6461 0.1243 0.046 Uiso 1 1 calc GR . . . .
 H13C H 0.6269 0.6174 0.1903 0.046 Uiso 1 1 calc GR . . . .
 C14 C 0.54634(8) 0.77523(14) 0.13448(7) 0.0321(4) Uani 1 1 d . . . . .
 H14A H 0.5263 0.7264 0.1524 0.048 Uiso 1 1 calc GR . . . .
 H14B H 0.5365 0.7546 0.0917 0.048 Uiso 1 1 calc GR . . . .
 H14C H 0.5292 0.8445 0.1343 0.048 Uiso 1 1 calc GR . . . .
 C21 C 0.63195(8) 0.94395(11) 0.26993(7) 0.0256(3) Uani 1 1 d . . . . .
 C22 C 0.62525(8) 0.96006(12) 0.33137(8) 0.0317(4) Uani 1 1 d . . . . .
 H22A H 0.5923 0.9130 0.3326 0.048 Uiso 1 1 calc GR . . . .
 H22B H 0.6123 1.0313 0.3336 0.048 Uiso 1 1 calc GR . . . .
 H22C H 0.6669 0.9461 0.3668 0.048 Uiso 1 1 calc GR . . . .
 C23 C 0.68875(9) 1.00954(12) 0.27164(9) 0.0394(4) Uani 1 1 d . . . . .
 H23A H 0.7286 0.9896 0.3077 0.059 Uiso 1 1 calc GR . . . .
 H23B H 0.6797 1.0825 0.2750 0.059 Uiso 1 1 calc GR . . . .
 H23C H 0.6941 0.9983 0.2334 0.059 Uiso 1 1 calc GR . . . .
 C24 C 0.56878(9) 0.98484(12) 0.21793(8) 0.0353(4) Uani 1 1 d . . . . .
 H24A H 0.5731 0.9872 0.1787 0.053 Uiso 1 1 calc GR . . . .
 H24B H 0.5601 1.0543 0.2286 0.053 Uiso 1 1 calc GR . . . .
 H24C H 0.5328 0.9391 0.2133 0.053 Uiso 1 1 calc GR . . . .
 C31 C 0.72457(7) 0.75614(12) 0.30947(7) 0.0233(3) Uani 1 1 d . . . . .
 C32 C 0.74493(8) 0.79796(14) 0.37576(7) 0.0346(4) Uani 1 1 d . . . . .
 H32A H 0.7502 0.8729 0.3758 0.052 Uiso 1 1 calc GR . . . .
 H32B H 0.7861 0.7665 0.4040 0.052 Uiso 1 1 calc GR . . . .
 H32C H 0.7115 0.7812 0.3898 0.052 Uiso 1 1 calc GR . . . .
 C33 C 0.72567(7) 0.63840(12) 0.31618(7) 0.0269(3) Uani 1 1 d . . . . .
 H33A H 0.6917 0.6170 0.3285 0.040 Uiso 1 1 calc GR . . . .
 H33B H 0.7681 0.6167 0.3481 0.040 Uiso 1 1 calc GR . . . .
 H33C H 0.7180 0.6064 0.2763 0.040 Uiso 1 1 calc GR . . . .
 C34 C 0.77618(7) 0.78777(13) 0.28736(8) 0.0328(4) Uani 1 1 d . . . . .
 H34A H 0.7668 0.7544 0.2474 0.049 Uiso 1 1 calc GR . . . .
 H34B H 0.8191 0.7663 0.3183 0.049 Uiso 1 1 calc GR . . . .
 H34C H 0.7755 0.8627 0.2822 0.049 Uiso 1 1 calc GR . . . .
 C41 C 0.63054(7) 0.50187(11) 0.46377(6) 0.0196(3) Uani 1 1 d . . . . .
 C42 C 0.58077(8) 0.56852(12) 0.47488(7) 0.0275(3) Uani 1 1 d . . . . .
 H42A H 0.5528 0.6038 0.4362 0.041 Uiso 1 1 calc GR . . . .
 H42B H 0.6036 0.6197 0.5073 0.041 Uiso 1 1 calc GR . . . .
 H42C H 0.5542 0.5245 0.4883 0.041 Uiso 1 1 calc GR . . . .
 C43 C 0.67032(7) 0.44077(12) 0.52327(6) 0.0261(3) Uani 1 1 d . . . . .
 H43A H 0.6431 0.3869 0.5287 0.039 Uiso 1 1 calc GR . . . .
 H43B H 0.6856 0.4873 0.5592 0.039 Uiso 1 1 calc GR . . . .
 H43C H 0.7077 0.4091 0.5199 0.039 Uiso 1 1 calc GR . . . .
 C44 C 0.67504(7) 0.57939(12) 0.45232(7) 0.0255(3) Uani 1 1 d . . . . .
 H44A H 0.7088 0.5422 0.4455 0.038 Uiso 1 1 calc GR . . . .
 H44B H 0.6953 0.6245 0.4887 0.038 Uiso 1 1 calc GR . . . .
 H44C H 0.6494 0.6209 0.4155 0.038 Uiso 1 1 calc GR . . . .
 C51 C 0.51442(7) 0.35497(11) 0.39664(6) 0.0195(3) Uani 1 1 d . . . . .
 C52 C 0.45876(7) 0.43416(12) 0.37599(7) 0.0260(3) Uani 1 1 d . . . . .
 H52A H 0.4708 0.4908 0.4061 0.039 Uiso 1 1 calc GR . . . .
 H52B H 0.4194 0.4007 0.3739 0.039 Uiso 1 1 calc GR . . . .
 H52C H 0.4507 0.4613 0.3348 0.039 Uiso 1 1 calc GR . . . .
 C53 C 0.52633(7) 0.31178(12) 0.46074(7) 0.0256(3) Uani 1 1 d . . . . .
 H53A H 0.5620 0.2619 0.4742 0.038 Uiso 1 1 calc GR . . . .
 H53B H 0.4869 0.2776 0.4580 0.038 Uiso 1 1 calc GR . . . .
 H53C H 0.5377 0.3682 0.4910 0.038 Uiso 1 1 calc GR . . . .
 C54 C 0.48926(7) 0.26662(11) 0.34900(7) 0.0269(3) Uani 1 1 d . . . . .
 H54A H 0.4838 0.2914 0.3081 0.040 Uiso 1 1 calc GR . . . .
 H54B H 0.4474 0.2425 0.3462 0.040 Uiso 1 1 calc GR . . . .
 H54C H 0.5205 0.2097 0.3624 0.040 Uiso 1 1 calc GR . . . .
 C61 C 0.64444(7) 0.31534(11) 0.39006(6) 0.0203(3) Uani 1 1 d . . . . .
 C62 C 0.61872(8) 0.27419(12) 0.32292(7) 0.0264(3) Uani 1 1 d . . . . .
 H62A H 0.5784 0.2359 0.3126 0.040 Uiso 1 1 calc GR . . . .
 H62B H 0.6511 0.2284 0.3194 0.040 Uiso 1 1 calc GR . . . .
 H62C H 0.6103 0.3321 0.2940 0.040 Uiso 1 1 calc GR . . . .
 C63 C 0.71062(7) 0.36362(13) 0.40308(8) 0.0290(3) Uani 1 1 d . . . . .
 H63A H 0.7376 0.3128 0.3946 0.043 Uiso 1 1 calc GR . . . .
 H63B H 0.7323 0.3850 0.4468 0.043 Uiso 1 1 calc GR . . . .
 H63C H 0.7041 0.4237 0.3761 0.043 Uiso 1 1 calc GR . . . .
 C64 C 0.65571(8) 0.22483(11) 0.43475(7) 0.0256(3) Uani 1 1 d . . . . .
 H64A H 0.6722 0.2507 0.4775 0.038 Uiso 1 1 calc GR . . . .
 H64B H 0.6874 0.1775 0.4313 0.038 Uiso 1 1 calc GR . . . .
 H64C H 0.6147 0.1884 0.4240 0.038 Uiso 1 1 calc GR . . . .
 C1S C 0.52843(15) 1.0093(3) 0.49234(15) 0.0305(8) Uani 0.611(5) 1 d . . . A 1
 H1SA H 0.5494 1.0752 0.5115 0.037 Uiso 0.611(5) 1 calc R . . A 1
 H1SB H 0.5121 1.0165 0.4466 0.037 Uiso 0.611(5) 1 calc R . . A 1
 C2S C 0.57944(14) 0.9239(2) 0.51464(13) 0.0329(8) Uani 0.611(5) 1 d . . . A 1
 H2SA H 0.5955 0.9158 0.5603 0.039 Uiso 0.611(5) 1 calc R . . A 1
 H2SB H 0.5589 0.8581 0.4949 0.039 Uiso 0.611(5) 1 calc R . . A 1
 C3S C 0.6365(3) 0.9449(4) 0.4997(3) 0.0422(12) Uani 0.611(5) 1 d . . . A 1
 H3SA H 0.6675 0.8879 0.5150 0.063 Uiso 0.611(5) 1 calc R . . A 1
 H3SB H 0.6211 0.9514 0.4545 0.063 Uiso 0.611(5) 1 calc R . . A 1
 H3SC H 0.6578 1.0091 0.5198 0.063 Uiso 0.611(5) 1 calc R . . A 1
 C1T C 0.5257(3) 0.9604(5) 0.5051(2) 0.0417(18) Uani 0.389(5) 1 d . . . A 2
 H1TA H 0.5042 0.8952 0.4852 0.050 Uiso 0.389(5) 1 calc R . . A 2
 H1TB H 0.5494 0.9473 0.5504 0.050 Uiso 0.389(5) 1 calc R . . A 2
 C2T C 0.5742(3) 0.9885(4) 0.4804(2) 0.0506(18) Uani 0.389(5) 1 d . . . A 2
 H2TA H 0.5968 1.0524 0.5012 0.061 Uiso 0.389(5) 1 calc R . . A 2
 H2TB H 0.5506 1.0032 0.4353 0.061 Uiso 0.389(5) 1 calc R . . A 2
 C3T C 0.6247(6) 0.9050(8) 0.4900(6) 0.072(3) Uani 0.389(5) 1 d . . . A 2
 H3TA H 0.6545 0.9283 0.4729 0.108 Uiso 0.389(5) 1 calc R . . A 2
 H3TB H 0.6490 0.8911 0.5346 0.108 Uiso 0.389(5) 1 calc R . . A 2
 H3TC H 0.6028 0.8418 0.4686 0.108 Uiso 0.389(5) 1 calc R . . A 2


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Ni1 Ni2 2.3630(6) 2_655 ?
 Ni1 Ni2 2.3630(6) . ?
 Ni1 N1 1.8634(13) . ?
 Ni1 N1 1.8634(13) 2_655 ?
 Ni2 Ni3 2.3632(6) . ?
 Ni2 N1 1.8494(12) . ?
 Ni2 N2 1.8498(13) . ?
 Ni3 Ni2 2.3632(7) 2_655 ?
 Ni3 N2 1.8579(13) . ?
 Ni3 N2 1.8579(13) 2_655 ?
 N1 P1 1.5650(12) . ?
 P1 C11 1.9008(18) . ?
 P1 C21 1.8997(16) . ?
 P1 C31 1.9045(16) . ?
 N2 P2 1.5603(13) . ?
 P2 C41 1.8998(15) . ?
 P2 C51 1.9050(15) . ?
 P2 C61 1.9008(15) . ?
 C11 C12 1.535(2) . ?
 C11 C13 1.540(2) . ?
 C11 C14 1.542(2) . ?
 C12 H12A 0.9800 . ?
 C12 H12B 0.9800 . ?
 C12 H12C 0.9800 . ?
 C13 H13A 0.9800 . ?
 C13 H13B 0.9800 . ?
 C13 H13C 0.9800 . ?
 C14 H14A 0.9800 . ?
 C14 H14B 0.9800 . ?
 C14 H14C 0.9800 . ?
 C21 C22 1.547(2) . ?
 C21 C23 1.537(2) . ?
 C21 C24 1.536(2) . ?
 C22 H22A 0.9800 . ?
 C22 H22B 0.9800 . ?
 C22 H22C 0.9800 . ?
 C23 H23A 0.9800 . ?
 C23 H23B 0.9800 . ?
 C23 H23C 0.9800 . ?
 C24 H24A 0.9800 . ?
 C24 H24B 0.9800 . ?
 C24 H24C 0.9800 . ?
 C31 C32 1.538(2) . ?
 C31 C33 1.536(2) . ?
 C31 C34 1.539(2) . ?
 C32 H32A 0.9800 . ?
 C32 H32B 0.9800 . ?
 C32 H32C 0.9800 . ?
 C33 H33A 0.9800 . ?
 C33 H33B 0.9800 . ?
 C33 H33C 0.9800 . ?
 C34 H34A 0.9800 . ?
 C34 H34B 0.9800 . ?
 C34 H34C 0.9800 . ?
 C41 C42 1.539(2) . ?
 C41 C43 1.533(2) . ?
 C41 C44 1.535(2) . ?
 C42 H42A 0.9800 . ?
 C42 H42B 0.9800 . ?
 C42 H42C 0.9800 . ?
 C43 H43A 0.9800 . ?
 C43 H43B 0.9800 . ?
 C43 H43C 0.9800 . ?
 C44 H44A 0.9800 . ?
 C44 H44B 0.9800 . ?
 C44 H44C 0.9800 . ?
 C51 C52 1.542(2) . ?
 C51 C53 1.535(2) . ?
 C51 C54 1.539(2) . ?
 C52 H52A 0.9800 . ?
 C52 H52B 0.9800 . ?
 C52 H52C 0.9800 . ?
 C53 H53A 0.9800 . ?
 C53 H53B 0.9800 . ?
 C53 H53C 0.9800 . ?
 C54 H54A 0.9800 . ?
 C54 H54B 0.9800 . ?
 C54 H54C 0.9800 . ?
 C61 C62 1.541(2) . ?
 C61 C63 1.540(2) . ?
 C61 C64 1.530(2) . ?
 C62 H62A 0.9800 . ?
 C62 H62B 0.9800 . ?
 C62 H62C 0.9800 . ?
 C63 H63A 0.9800 . ?
 C63 H63B 0.9800 . ?
 C63 H63C 0.9800 . ?
 C64 H64A 0.9800 . ?
 C64 H64B 0.9800 . ?
 C64 H64C 0.9800 . ?
 C1S C1S 1.511(7) 5_676 ?
 C1S H1SA 0.9900 . ?
 C1S H1SB 0.9900 . ?
 C1S C2S 1.529(5) . ?
 C2S H2SA 0.9900 . ?
 C2S H2SB 0.9900 . ?
 C2S C3S 1.517(7) . ?
 C3S H3SA 0.9800 . ?
 C3S H3SB 0.9800 . ?
 C3S H3SC 0.9800 . ?
 C1T C1T 1.500(12) 5_676 ?
 C1T H1TA 0.9900 . ?
 C1T H1TB 0.9900 . ?
 C1T C2T 1.504(9) . ?
 C2T H2TA 0.9900 . ?
 C2T H2TB 0.9900 . ?
 C2T C3T 1.527(14) . ?
 C3T H3TA 0.9800 . ?
 C3T H3TB 0.9800 . ?
 C3T H3TC 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
 Ni2 Ni1 Ni2 86.57(3) 2_655 . ?
 N1 Ni1 Ni2 127.25(4) 2_655 . ?
 N1 Ni1 Ni2 127.26(4) . 2_655 ?
 N1 Ni1 Ni2 50.21(4) . . ?
 N1 Ni1 Ni2 50.21(4) 2_655 2_655 ?
 N1 Ni1 N1 177.27(7) . 2_655 ?
 Ni1 Ni2 Ni3 93.43(3) . . ?
 N1 Ni2 Ni1 50.73(4) . . ?
 N1 Ni2 Ni3 133.35(4) . . ?
 N1 Ni2 N2 176.08(5) . . ?
 N2 Ni2 Ni1 132.12(4) . . ?
 N2 Ni2 Ni3 50.56(4) . . ?
 Ni2 Ni3 Ni2 86.57(3) . 2_655 ?
 N2 Ni3 Ni2 126.27(4) 2_655 . ?
 N2 Ni3 Ni2 50.25(4) 2_655 2_655 ?
 N2 Ni3 Ni2 50.25(4) . . ?
 N2 Ni3 Ni2 126.27(4) . 2_655 ?
 N2 Ni3 N2 176.23(7) . 2_655 ?
 Ni2 N1 Ni1 79.06(4) . . ?
 P1 N1 Ni1 133.70(7) . . ?
 P1 N1 Ni2 140.51(7) . . ?
 N1 P1 C11 112.49(7) . . ?
 N1 P1 C21 108.25(6) . . ?
 N1 P1 C31 109.75(7) . . ?
 C11 P1 C31 108.41(7) . . ?
 C21 P1 C11 108.86(7) . . ?
 C21 P1 C31 109.01(7) . . ?
 Ni2 N2 Ni3 79.19(5) . . ?
 P2 N2 Ni2 142.65(7) . . ?
 P2 N2 Ni3 137.55(7) . . ?
 N2 P2 C41 110.99(7) . . ?
 N2 P2 C51 110.60(6) . . ?
 N2 P2 C61 109.60(7) . . ?
 C41 P2 C51 108.86(7) . . ?
 C41 P2 C61 108.53(7) . . ?
 C61 P2 C51 108.20(7) . . ?
 C12 C11 P1 115.97(11) . . ?
 C12 C11 C13 108.53(13) . . ?
 C12 C11 C14 109.07(13) . . ?
 C13 C11 P1 108.60(10) . . ?
 C13 C11 C14 105.29(13) . . ?
 C14 C11 P1 108.86(10) . . ?
 C11 C12 H12A 109.5 . . ?
 C11 C12 H12B 109.5 . . ?
 C11 C12 H12C 109.5 . . ?
 H12A C12 H12B 109.5 . . ?
 H12A C12 H12C 109.5 . . ?
 H12B C12 H12C 109.5 . . ?
 C11 C13 H13A 109.5 . . ?
 C11 C13 H13B 109.5 . . ?
 C11 C13 H13C 109.5 . . ?
 H13A C13 H13B 109.5 . . ?
 H13A C13 H13C 109.5 . . ?
 H13B C13 H13C 109.5 . . ?
 C11 C14 H14A 109.5 . . ?
 C11 C14 H14B 109.5 . . ?
 C11 C14 H14C 109.5 . . ?
 H14A C14 H14B 109.5 . . ?
 H14A C14 H14C 109.5 . . ?
 H14B C14 H14C 109.5 . . ?
 C22 C21 P1 108.23(10) . . ?
 C23 C21 P1 115.60(11) . . ?
 C23 C21 C22 108.97(13) . . ?
 C24 C21 P1 109.08(10) . . ?
 C24 C21 C22 105.89(13) . . ?
 C24 C21 C23 108.64(14) . . ?
 C21 C22 H22A 109.5 . . ?
 C21 C22 H22B 109.5 . . ?
 C21 C22 H22C 109.5 . . ?
 H22A C22 H22B 109.5 . . ?
 H22A C22 H22C 109.5 . . ?
 H22B C22 H22C 109.5 . . ?
 C21 C23 H23A 109.5 . . ?
 C21 C23 H23B 109.5 . . ?
 C21 C23 H23C 109.5 . . ?
 H23A C23 H23B 109.5 . . ?
 H23A C23 H23C 109.5 . . ?
 H23B C23 H23C 109.5 . . ?
 C21 C24 H24A 109.5 . . ?
 C21 C24 H24B 109.5 . . ?
 C21 C24 H24C 109.5 . . ?
 H24A C24 H24B 109.5 . . ?
 H24A C24 H24C 109.5 . . ?
 H24B C24 H24C 109.5 . . ?
 C32 C31 P1 108.71(11) . . ?
 C32 C31 C34 108.52(13) . . ?
 C33 C31 P1 109.38(10) . . ?
 C33 C31 C32 105.11(13) . . ?
 C33 C31 C34 108.68(13) . . ?
 C34 C31 P1 115.89(11) . . ?
 C31 C32 H32A 109.5 . . ?
 C31 C32 H32B 109.5 . . ?
 C31 C32 H32C 109.5 . . ?
 H32A C32 H32B 109.5 . . ?
 H32A C32 H32C 109.5 . . ?
 H32B C32 H32C 109.5 . . ?
 C31 C33 H33A 109.5 . . ?
 C31 C33 H33B 109.5 . . ?
 C31 C33 H33C 109.5 . . ?
 H33A C33 H33B 109.5 . . ?
 H33A C33 H33C 109.5 . . ?
 H33B C33 H33C 109.5 . . ?
 C31 C34 H34A 109.5 . . ?
 C31 C34 H34B 109.5 . . ?
 C31 C34 H34C 109.5 . . ?
 H34A C34 H34B 109.5 . . ?
 H34A C34 H34C 109.5 . . ?
 H34B C34 H34C 109.5 . . ?
 C42 C41 P2 109.31(10) . . ?
 C43 C41 P2 114.65(10) . . ?
 C43 C41 C42 108.71(12) . . ?
 C43 C41 C44 109.15(12) . . ?
 C44 C41 P2 109.74(10) . . ?
 C44 C41 C42 104.82(12) . . ?
 C41 C42 H42A 109.5 . . ?
 C41 C42 H42B 109.5 . . ?
 C41 C42 H42C 109.5 . . ?
 H42A C42 H42B 109.5 . . ?
 H42A C42 H42C 109.5 . . ?
 H42B C42 H42C 109.5 . . ?
 C41 C43 H43A 109.5 . . ?
 C41 C43 H43B 109.5 . . ?
 C41 C43 H43C 109.5 . . ?
 H43A C43 H43B 109.5 . . ?
 H43A C43 H43C 109.5 . . ?
 H43B C43 H43C 109.5 . . ?
 C41 C44 H44A 109.5 . . ?
 C41 C44 H44B 109.5 . . ?
 C41 C44 H44C 109.5 . . ?
 H44A C44 H44B 109.5 . . ?
 H44A C44 H44C 109.5 . . ?
 H44B C44 H44C 109.5 . . ?
 C52 C51 P2 107.70(10) . . ?
 C53 C51 P2 115.90(10) . . ?
 C53 C51 C52 109.26(12) . . ?
 C53 C51 C54 108.03(12) . . ?
 C54 C51 P2 109.99(10) . . ?
 C54 C51 C52 105.47(12) . . ?
 C51 C52 H52A 109.5 . . ?
 C51 C52 H52B 109.5 . . ?
 C51 C52 H52C 109.5 . . ?
 H52A C52 H52B 109.5 . . ?
 H52A C52 H52C 109.5 . . ?
 H52B C52 H52C 109.5 . . ?
 C51 C53 H53A 109.5 . . ?
 C51 C53 H53B 109.5 . . ?
 C51 C53 H53C 109.5 . . ?
 H53A C53 H53B 109.5 . . ?
 H53A C53 H53C 109.5 . . ?
 H53B C53 H53C 109.5 . . ?
 C51 C54 H54A 109.5 . . ?
 C51 C54 H54B 109.5 . . ?
 C51 C54 H54C 109.5 . . ?
 H54A C54 H54B 109.5 . . ?
 H54A C54 H54C 109.5 . . ?
 H54B C54 H54C 109.5 . . ?
 C62 C61 P2 107.93(9) . . ?
 C63 C61 P2 109.46(10) . . ?
 C63 C61 C62 104.69(12) . . ?
 C64 C61 P2 116.51(10) . . ?
 C64 C61 C62 109.21(12) . . ?
 C64 C61 C63 108.39(12) . . ?
 C61 C62 H62A 109.5 . . ?
 C61 C62 H62B 109.5 . . ?
 C61 C62 H62C 109.5 . . ?
 H62A C62 H62B 109.5 . . ?
 H62A C62 H62C 109.5 . . ?
 H62B C62 H62C 109.5 . . ?
 C61 C63 H63A 109.5 . . ?
 C61 C63 H63B 109.5 . . ?
 C61 C63 H63C 109.5 . . ?
 H63A C63 H63B 109.5 . . ?
 H63A C63 H63C 109.5 . . ?
 H63B C63 H63C 109.5 . . ?
 C61 C64 H64A 109.5 . . ?
 C61 C64 H64B 109.5 . . ?
 C61 C64 H64C 109.5 . . ?
 H64A C64 H64B 109.5 . . ?
 H64A C64 H64C 109.5 . . ?
 H64B C64 H64C 109.5 . . ?
 C1S C1S H1SA 108.8 5_676 . ?
 C1S C1S H1SB 108.8 5_676 . ?
 C1S C1S C2S 114.0(4) 5_676 . ?
 H1SA C1S H1SB 107.7 . . ?
 C2S C1S H1SA 108.8 . . ?
 C2S C1S H1SB 108.8 . . ?
 C1S C2S H2SA 109.0 . . ?
 C1S C2S H2SB 109.0 . . ?
 H2SA C2S H2SB 107.8 . . ?
 C3S C2S C1S 113.0(3) . . ?
 C3S C2S H2SA 109.0 . . ?
 C3S C2S H2SB 109.0 . . ?
 C2S C3S H3SA 109.5 . . ?
 C2S C3S H3SB 109.5 . . ?
 C2S C3S H3SC 109.5 . . ?
 H3SA C3S H3SB 109.5 . . ?
 H3SA C3S H3SC 109.5 . . ?
 H3SB C3S H3SC 109.5 . . ?
 C1T C1T H1TA 108.5 5_676 . ?
 C1T C1T H1TB 108.5 5_676 . ?
 C1T C1T C2T 115.2(7) 5_676 . ?
 H1TA C1T H1TB 107.5 . . ?
 C2T C1T H1TA 108.5 . . ?
 C2T C1T H1TB 108.5 . . ?
 C1T C2T H2TA 108.8 . . ?
 C1T C2T H2TB 108.8 . . ?
 C1T C2T C3T 113.8(7) . . ?
 H2TA C2T H2TB 107.7 . . ?
 C3T C2T H2TA 108.8 . . ?
 C3T C2T H2TB 108.8 . . ?
 C2T C3T H3TA 109.5 . . ?
 C2T C3T H3TB 109.5 . . ?
 C2T C3T H3TC 109.5 . . ?
 H3TA C3T H3TB 109.5 . . ?
 H3TA C3T H3TC 109.5 . . ?
 H3TB C3T H3TC 109.5 . . ?

_olex2_submission_special_instructions  'No special instructions were received'
