data_Ni3
_audit_creation_date              2018-02-05
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_id_orcid     ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Burla, M.C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano, G.L.,
 De Caro, L., Giacovazzo, C., Polidori, G., Siliqi, D., Spagna, R.
 (2007). J. Appl. Cryst. 40, 609-613.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.
;
_chemical_formula_moiety          'C60 H52 Br2 F4 N2 Ni, 2(C H2 Cl2)'
_chemical_formula_sum             'C62 H56 Br2 Cl4 F4 N2 Ni'
_chemical_formula_weight          1265.45
_chemical_absolute_configuration  unk
loop_
  _atom_type_symbol
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_Cromer_Mann_a1
  _atom_type_scat_Cromer_Mann_a2
  _atom_type_scat_Cromer_Mann_a3
  _atom_type_scat_Cromer_Mann_a4
  _atom_type_scat_Cromer_Mann_b1
  _atom_type_scat_Cromer_Mann_b2
  _atom_type_scat_Cromer_Mann_b3
  _atom_type_scat_Cromer_Mann_b4
  _atom_type_scat_Cromer_Mann_c
  _atom_type_scat_source
  _atom_type_scat_dispersion_source
 Ni 0.35663 1.12491 12.83760 7.29200 4.44380 2.38000 3.87850 0.25650 12.17630
 66.34210 1.03410005569
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
 C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
 51.65120 0.215599998832
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
 Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
 47.77840 -9.55739974976
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
 H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
 57.79970 0.0030380000826
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
 F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
 26.14760 0.277599990368
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
 N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
 0.58260 -11.5290002823
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
 Br -0.28346 2.55990 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
 41.43280 2.95569992065
 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system       'triclinic'
_space_group_IT_number            1
_space_group_name_H-M_alt         'P 1'
_space_group_name_Hall            ' P 1'
loop_
  _space_group_symop_id
  _space_group_symop_operation_xyz
 1 x,y,z

_symmetry_Int_Tables_number       1
_cell_length_a                    10.598(2)
_cell_length_b                    11.685(2)
_cell_length_c                    13.282(3)
_cell_angle_alpha                 75.04(3)
_cell_angle_beta                  84.64(3)
_cell_angle_gamma                 64.83(3)
_cell_volume                      1437.9(6)
_cell_formula_units_Z             1
_cell_measurement_reflns_used     4859
_cell_measurement_temperature     173(2)
_cell_measurement_theta_max       27.4828
_cell_measurement_theta_min       2.1235
_exptl_absorpt_coefficient_mu     1.966
_exptl_absorpt_correction_T_max   1.000
_exptl_absorpt_correction_T_min   0.5851
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details    'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour             orange
_exptl_crystal_colour_primary     orange
_exptl_crystal_density_diffrn     1.4612
_exptl_crystal_description        plate
_exptl_crystal_F_000              644.6328
_exptl_crystal_size_max           0.453
_exptl_crystal_size_mid           0.147
_exptl_crystal_size_min           0.041
_diffrn_reflns_av_R_equivalents   0.0420
_diffrn_reflns_av_unetI/netI      0.0554
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_number             15146
_diffrn_reflns_theta_full         24.9987
_diffrn_reflns_theta_max          25.00
_diffrn_reflns_theta_min          2.12
_diffrn_ambient_temperature       173.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type   'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method        'ω scans at fixed χ = 45°'
_diffrn_radiation_type            'Mo K\a'
_diffrn_radiation_wavelength      0.71073
_reflns_Friedel_coverage          0.779
_reflns_limit_h_max               12
_reflns_limit_h_min               -12
_reflns_limit_k_max               13
_reflns_limit_k_min               -13
_reflns_limit_l_max               15
_reflns_limit_l_min               -15
_reflns_number_gt                 8713
_reflns_number_total              8963
_reflns_threshold_expression      I>=2u(I)
_computing_cell_refinement        'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection        'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction         'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution     'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max          0.9248
_refine_diff_density_min          -0.6047
_refine_diff_density_rms          0.1068
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack    0.139(13)
_refine_ls_d_res_high             0.8409
_refine_ls_d_res_low              9.5900
_refine_ls_goodness_of_fit_ref    1.0465
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_constraints     100
_refine_ls_number_parameters      703
_refine_ls_number_reflns          8963
_refine_ls_number_restraints      49
_refine_ls_R_factor_all           0.0674
_refine_ls_R_factor_gt            0.0662
_refine_ls_restrained_S_all       1.0436
_refine_ls_shift/su_max           0.1925
_refine_ls_shift/su_mean          0.0026
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1153P)²+2.9027P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.1807
_refine_ls_wR_factor_ref          0.1827
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.861527
 0.138473
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 Cl2-C62 = Cl1-C62 = Cl3-C62 = Cl4-C62
 1.77 with sigma of 0.005
4. Rigid bond restraints
 C47, C46, C48
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Cl3 \\sim Cl4 \\sim Cl1 \\sim Cl2: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(Cl1) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(Cl3)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C47) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C48) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
6. Others
 Sof(H62c)=Sof(H62d)=Sof(Cl4)=Sof(Cl2)=1-FVAR(1)
 Sof(Cl3)=Sof(Cl1)=Sof(H62a)=Sof(H62b)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C19(H19), C32(H32), C58(H58), C55(H55)
7.b Secondary CH2 refined with riding coordinates:
 C61(H61a,H61b), C62(H62a,H62b), C62(H62c,H62d)
7.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C17(H17), C31(H31), C3(H3), C27(H27), C30(H30), C53(H53), C5(H5),
 C8(H8), C51(H51), C34(H34), C25(H25), C38(H38), C40(H40), C52(H52), C4(H4),
 C43(H43), C7(H7), C44(H44), C22(H22), C24(H24), C9(H9), C28(H28), C21(H21),
 C37(H37), C35(H35), C41(H41)
7.d Idealised Me refined as rotating group:
 C48(H48a,H48b,H48c), C57(H57a,H57b,H57c), C46(H46a,H46b,H46c), C59(H59a,H59b,
 H59c), C60(H60a,H60b,H60c), C47(H47a,H47b,H47c), C56(H56a,H56b,H56c)
;
_atom_sites_solution_primary      direct
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_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_disorder_group
 Br1 Br 0.22025(5) -0.16620(5) 0.91084(5) 0.0530(2) Uani 1.000000 . . .
 Br2 Br 0.05253(5) 0.20306(5) 0.95498(5) 0.0530(2) Uani 1.000000 . . .
 Ni1 Ni 0.23495(6) -0.00216(6) 0.97253(5) 0.0276(2) Uani 1.000000 . . .
 F1 F 1.0329(5) -0.4896(5) 1.0882(4) 0.0767(19) Uani 1.000000 . . .
 F2 F 0.5171(6) -0.4076(5) 0.4992(4) 0.0662(15) Uani 1.000000 . . .
 F3 F 0.6994(5) 0.2839(6) 1.1486(5) 0.105(3) Uani 1.000000 . . .
 F4 F -0.0282(6) 0.7696(5) 0.6219(4) 0.094(3) Uani 1.000000 . . .
 N2 N 0.4209(5) 0.0081(4) 0.9353(3) 0.0210(10) Uani 1.000000 . . .
 N1 N 0.3174(5) -0.0703(5) 1.1183(4) 0.0211(10) Uani 1.000000 . . .
 C48 C 0.5001(13) 0.1611(12) 0.4467(10) 0.095(4) Uani 1.000000 . U .
 H48a H 0.492(10) 0.080(6) 0.474(5) 0.143(6) Uiso 1.000000 GR . .
 H48b H 0.410(4) 0.232(7) 0.443(8) 0.143(6) Uiso 1.000000 GR . .
 H48c H 0.539(7) 0.163(12) 0.378(3) 0.143(6) Uiso 1.000000 GR . .
 C1 C 0.4397(6) -0.0734(5) 1.1199(4) 0.0236(12) Uani 1.000000 . . .
 C15 C 0.4806(6) 0.2188(6) 0.6902(5) 0.0247(12) Uani 1.000000 . . .
 H15 H 0.4595(6) 0.3065(6) 0.6619(5) 0.0296(14) Uiso 1.000000 R . .
 C19 C 0.5637(6) -0.1853(6) 0.8189(5) 0.0257(13) Uani 1.000000 . . .
 H19 H 0.4832(6) -0.1826(6) 0.8626(5) 0.0309(15) Uiso 1.000000 R . .
 C14 C 0.4349(6) 0.1812(6) 0.7903(5) 0.0245(12) Uani 1.000000 . . .
 C11 C 0.4987(6) -0.0296(5) 1.0166(4) 0.0204(11) Uani 1.000000 . . .
 C10 C 0.6362(6) -0.0406(6) 1.0390(5) 0.0249(12) Uani 1.000000 . . .
 C17 C 0.5837(6) 0.0010(6) 0.6760(5) 0.0246(12) Uani 1.000000 . . .
 H17 H 0.6334(6) -0.0600(6) 0.6375(5) 0.0295(14) Uiso 1.000000 R . .
 C20 C 0.5584(6) -0.2475(6) 0.7316(5) 0.0256(13) Uani 1.000000 . . .
 C18 C 0.5416(6) -0.0439(6) 0.7752(5) 0.0242(12) Uani 1.000000 . . .
 C6 C 0.7746(7) -0.1062(6) 1.2008(5) 0.0327(14) Uani 1.000000 . . .
 C16 C 0.5567(6) 0.1291(6) 0.6313(5) 0.0275(13) Uani 1.000000 . . .
 C54 C 0.2727(6) -0.2397(7) 1.2452(5) 0.0312(14) Uani 1.000000 . . .
 C49 C 0.2553(6) -0.1118(6) 1.2146(4) 0.0227(12) Uani 1.000000 . . .
 C31 C 0.8201(6) -0.2571(6) 0.8684(5) 0.0276(13) Uani 1.000000 . . .
 H31 H 0.8287(6) -0.1995(6) 0.8080(5) 0.0331(15) Uiso 1.000000 R . .
 C50 C 0.1786(6) -0.0172(7) 1.2703(5) 0.0330(15) Uani 1.000000 . . .
 C12 C 0.6580(6) -0.0874(6) 1.1482(5) 0.0254(12) Uani 1.000000 . . .
 C2 C 0.5437(6) -0.1094(5) 1.2009(5) 0.0229(12) Uani 1.000000 . . .
 C3 C 0.5514(7) -0.1585(7) 1.3093(5) 0.0346(15) Uani 1.000000 . . .
 H3 H 0.4806(7) -0.1778(7) 1.3453(5) 0.0415(18) Uiso 1.000000 R . .
 C27 C 0.6820(7) -0.3505(7) 0.9832(5) 0.0383(16) Uani 1.000000 . . .
 H27 H 0.5976(7) -0.3565(7) 1.0004(5) 0.0460(19) Uiso 1.000000 R . .
 C32 C 0.3536(6) 0.2832(6) 0.8540(5) 0.0279(13) Uani 1.000000 . . .
 H32 H 0.2899(6) 0.2500(6) 0.8964(5) 0.0334(16) Uiso 1.000000 R . .
 C33 C 0.2581(7) 0.4169(6) 0.7876(5) 0.0324(15) Uani 1.000000 . . .
 C45 C 0.5941(7) 0.1736(7) 0.5172(5) 0.0345(15) Uani 1.000000 . . .
 C26 C 0.6905(6) -0.2640(6) 0.8900(5) 0.0260(12) Uani 1.000000 . . .
 C30 C 0.9337(7) -0.3326(7) 0.9337(5) 0.0383(16) Uani 1.000000 . . .
 H30 H 1.0185(7) -0.3266(7) 0.9184(5) 0.0460(19) Uiso 1.000000 R . .
 C13 C 0.4693(6) 0.0505(6) 0.8328(4) 0.0231(12) Uani 1.000000 . . .
 C53 C 0.2141(8) -0.2768(8) 1.3409(6) 0.0449(18) Uani 1.000000 . . .
 H53 H 0.2263(8) -0.3630(8) 1.3646(6) 0.054(2) Uiso 1.000000 R . .
 C5 C 0.7787(7) -0.1503(7) 1.3099(6) 0.0379(16) Uani 1.000000 . . .
 H5 H 0.8543(7) -0.1614(7) 1.3478(6) 0.0455(19) Uiso 1.000000 R . .
 C58 C 0.3544(8) -0.3399(7) 1.1836(6) 0.0411(17) Uani 1.000000 . . .
 H58 H 0.3714(8) -0.2918(7) 1.1155(6) 0.049(2) Uiso 1.000000 R . .
 C8 C 0.8572(7) -0.0306(7) 1.0292(6) 0.0417(18) Uani 1.000000 . . .
 H8 H 0.9258(7) -0.0117(7) 0.9891(6) 0.050(2) Uiso 1.000000 R . .
 C51 C 0.1224(7) -0.0624(9) 1.3644(5) 0.048(2) Uani 1.000000 . . .
 H51 H 0.0713(7) -0.0036(9) 1.4043(5) 0.057(3) Uiso 1.000000 R . .
 C34 C 0.2725(8) 0.5302(7) 0.7829(6) 0.0444(19) Uani 1.000000 . . .
 H34 H 0.3466(8) 0.5272(7) 0.8176(6) 0.053(2) Uiso 1.000000 R . .
 C57 C 0.2423(8) 0.1558(8) 1.3008(7) 0.053(2) Uani 1.000000 . . .
 H57a H 0.191(3) 0.182(7) 1.361(3) 0.080(3) Uiso 1.000000 GR . .
 H57b H 0.328(3) 0.081(2) 1.323(5) 0.080(3) Uiso 1.000000 GR . .
 H57c H 0.262(7) 0.226(5) 1.2581(19) 0.080(3) Uiso 1.000000 GR . .
 C25 C 0.6625(8) -0.3668(6) 0.7190(6) 0.0381(16) Uani 1.000000 . . .
 H25 H 0.7407(8) -0.4106(6) 0.7629(6) 0.0457(19) Uiso 1.000000 R . .
 C55 C 0.1553(7) 0.1211(7) 1.2374(6) 0.0400(17) Uani 1.000000 . . .
 H55 H 0.1836(7) 0.1377(7) 1.1646(6) 0.048(2) Uiso 1.000000 R . .
 C38 C 0.1481(8) 0.4254(8) 0.7321(6) 0.051(2) Uani 1.000000 . . .
 H38 H 0.1380(8) 0.3496(8) 0.7339(6) 0.061(2) Uiso 1.000000 R . .
 C29 C 0.9192(7) -0.4172(7) 1.0223(6) 0.0431(18) Uani 1.000000 . . .
 C40 C 0.5676(7) 0.3073(7) 0.8995(7) 0.049(2) Uani 1.000000 . . .
 H40 H 0.5913(7) 0.3211(7) 0.8295(7) 0.059(3) Uiso 1.000000 R . .
 C52 C 0.1402(7) -0.1908(8) 1.4000(5) 0.0431(18) Uani 1.000000 . . .
 H52 H 0.1025(7) -0.2178(8) 1.4629(5) 0.052(2) Uiso 1.000000 R . .
 C4 C 0.6716(7) -0.1773(8) 1.3614(5) 0.0394(17) Uani 1.000000 . . .
 H4 H 0.6787(7) -0.2092(8) 1.4334(5) 0.047(2) Uiso 1.000000 R . .
 C23 C 0.5326(9) -0.3564(7) 0.5791(6) 0.0462(19) Uani 1.000000 . . .
 C43 C 0.4978(9) 0.2681(8) 1.1098(7) 0.055(2) Uani 1.000000 . . .
 H43 H 0.4775(9) 0.2528(8) 1.1804(7) 0.066(3) Uiso 1.000000 R . .
 C7 C 0.8787(7) -0.0750(7) 1.1361(6) 0.0392(17) Uani 1.000000 . . .
 H7 H 0.9596(7) -0.0848(7) 1.1662(6) 0.047(2) Uiso 1.000000 R . .
 C44 C 0.4110(8) 0.2707(6) 1.0365(6) 0.0386(16) Uani 1.000000 . . .
 H44 H 0.3292(8) 0.2610(6) 1.0579(6) 0.0464(19) Uiso 1.000000 R . .
 C39 C 0.4442(6) 0.2877(6) 0.9311(5) 0.0299(14) Uani 1.000000 . . .
 C22 C 0.4292(8) -0.2415(8) 0.5880(6) 0.0437(18) Uani 1.000000 . . .
 H22 H 0.3521(8) -0.1998(8) 0.5430(6) 0.052(2) Uiso 1.000000 R . .
 C46 C 0.7452(11) 0.0723(10) 0.4954(9) 0.074(3) Uani 1.000000 . U .
 H46a H 0.771(4) 0.101(5) 0.425(3) 0.112(4) Uiso 1.000000 GR . .
 H46b H 0.8114(19) 0.066(7) 0.543(5) 0.112(4) Uiso 1.000000 GR . .
 H46c H 0.745(3) -0.012(2) 0.504(7) 0.112(4) Uiso 1.000000 GR . .
 C59 C 0.2712(10) -0.4135(9) 1.1627(8) 0.063(3) Uani 1.000000 . . .
 H59a H 0.260(8) -0.468(6) 1.2270(13) 0.095(4) Uiso 1.000000 GR . .
 H59b H 0.181(4) -0.3517(9) 1.133(6) 0.095(4) Uiso 1.000000 GR . .
 H59c H 0.321(4) -0.466(6) 1.115(5) 0.095(4) Uiso 1.000000 GR . .
 C42 C 0.6147(8) 0.2888(9) 1.0758(9) 0.068(3) Uani 1.000000 . . .
 C24 C 0.6479(10) -0.4190(8) 0.6402(6) 0.054(2) Uani 1.000000 . . .
 H24 H 0.7176(10) -0.4968(8) 0.6299(6) 0.065(3) Uiso 1.000000 R . .
 C9 C 0.7396(7) -0.0126(6) 0.9786(5) 0.0294(13) Uani 1.000000 . . .
 H9 H 0.7295(7) 0.0172(6) 0.9065(5) 0.0352(16) Uiso 1.000000 R . .
 C36 C 0.0686(9) 0.6525(8) 0.6742(7) 0.062(3) Uani 1.000000 . . .
 C28 C 0.7952(9) -0.4267(8) 1.0496(6) 0.055(2) Uani 1.000000 . . .
 H28 H 0.7879(9) -0.4830(8) 1.1114(6) 0.066(3) Uiso 1.000000 R . .
 C21 C 0.4409(7) -0.1876(7) 0.6659(5) 0.0335(15) Uani 1.000000 . . .
 H21 H 0.3693(7) -0.1100(7) 0.6748(5) 0.0402(17) Uiso 1.000000 R . .
 C60 C 0.4959(9) -0.4331(7) 1.2328(7) 0.053(2) Uani 1.000000 . . .
 H60a H 0.551(3) -0.3859(13) 1.232(5) 0.080(3) Uiso 1.000000 GR . .
 H60b H 0.4846(10) -0.474(5) 1.3035(19) 0.080(3) Uiso 1.000000 GR . .
 H60c H 0.542(3) -0.498(4) 1.194(3) 0.080(3) Uiso 1.000000 GR . .
 C37 C 0.0527(9) 0.5437(10) 0.6741(8) 0.074(3) Uani 1.000000 . . .
 H37 H -0.0194(9) 0.5478(10) 0.6364(8) 0.088(4) Uiso 1.000000 R . .
 C35 C 0.1731(10) 0.6526(8) 0.7244(7) 0.063(3) Uani 1.000000 . . .
 H35 H 0.1806(10) 0.7299(8) 0.7213(7) 0.076(3) Uiso 1.000000 R . .
 C41 C 0.6521(8) 0.3054(9) 0.9749(10) 0.074(4) Uani 1.000000 . . .
 H41 H 0.7342(8) 0.3155(9) 0.9557(10) 0.089(4) Uiso 1.000000 R . .
 C47 C 0.6046(12) 0.2987(9) 0.4938(8) 0.075(3) Uani 1.000000 . U .
 H47a H 0.533(6) 0.356(3) 0.530(6) 0.112(4) Uiso 1.000000 GR . .
 H47b H 0.694(4) 0.2852(16) 0.516(7) 0.112(4) Uiso 1.000000 GR . .
 H47c H 0.593(10) 0.336(4) 0.4201(12) 0.112(4) Uiso 1.000000 GR . .
 C56 C -0.0004(9) 0.2100(9) 1.2410(9) 0.067(3) Uani 1.000000 . . .
 H56a H -0.0540(11) 0.180(5) 1.208(6) 0.101(4) Uiso 1.000000 GR . .
 H56b H -0.028(2) 0.208(7) 1.3122(9) 0.101(4) Uiso 1.000000 GR . .
 H56c H -0.0169(18) 0.2977(19) 1.205(6) 0.101(4) Uiso 1.000000 GR . .
 Cl5 Cl 0.8220(2) 0.4826(2) 0.3767(2) 0.1093(13) Uani 1.000000 . . .
 Cl6 Cl 1.0868(2) 0.4585(2) 0.4397(2) 0.150(2) Uani 1.000000 . . .
 C61 C 0.9763(11) 0.5044(11) 0.3387(10) 0.086(4) Uani 1.000000 . . .
 H61a H 1.0234(11) 0.4541(11) 0.2879(10) 0.103(4) Uiso 1.000000 R . .
 H61b H 0.9517(11) 0.5956(11) 0.3053(10) 0.103(4) Uiso 1.000000 R . .
 Cl3 Cl 0.8537(2) 0.1707(2) 0.7304(2) 0.106(2) Uani 0.726(10) D U 1
 Cl1 Cl 1.0899(2) 0.1515(2) 0.5947(2) 0.165(4) Uani 0.726(10) D U 1
 C62 C 1.0358(5) 0.0938(7) 0.7193(4) 0.185(14) Uani 1.000000 D . .
 H62a H 1.0804(5) 0.1097(7) 0.7715(4) 0.222(16) Uiso 0.726(10) R . 1
 H62b H 1.0649(5) 0.0004(7) 0.7324(4) 0.222(16) Uiso 0.726(10) R . 1
 H62c H 1.0004(5) 0.1835(7) 0.7242(4) 0.222(16) Uiso 0.274(10) R . 2
 H62d H 1.1078(5) 0.0370(7) 0.7720(4) 0.222(16) Uiso 0.274(10) R . 2
 Cl4 Cl 0.9031(2) 0.0403(3) 0.7181(3) 0.189(12) Uani 0.274(10) D U 2
 Cl2 Cl 1.0872(2) 0.0738(3) 0.5920(2) 0.075(4) Uani 0.274(10) D U 2


loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Br1 Ni1 2.3363(10) . ?
 Br2 Ni1 2.3226(12) . ?
 Ni1 N2 2.032(5) . ?
 Ni1 N1 2.018(5) . ?
 F1 C29 1.372(8) . ?
 F2 C23 1.398(8) . ?
 F3 C42 1.355(11) . ?
 F4 C36 1.362(9) . ?
 N2 C11 1.285(8) . ?
 N2 C13 1.449(7) . ?
 N1 C1 1.284(8) . ?
 N1 C49 1.449(7) . ?
 C48 H48a 0.9600 . ?
 C48 H48b 0.9600 . ?
 C48 H48c 0.9600 . ?
 C48 C45 1.502(15) . ?
 C1 C11 1.511(7) . ?
 C1 C2 1.464(9) . ?
 C15 H15 0.9300 . ?
 C15 C14 1.397(8) . ?
 C15 C16 1.395(9) . ?
 C19 H19 0.9800 . ?
 C19 C20 1.535(9) . ?
 C19 C18 1.525(8) . ?
 C19 C26 1.511(9) . ?
 C14 C32 1.546(8) . ?
 C14 C13 1.380(9) . ?
 C11 C10 1.460(8) . ?
 C10 C12 1.414(9) . ?
 C10 C9 1.399(9) . ?
 C17 H17 0.9300 . ?
 C17 C18 1.393(8) . ?
 C17 C16 1.373(9) . ?
 C20 C25 1.403(9) . ?
 C20 C21 1.395(9) . ?
 C18 C13 1.413(8) . ?
 C6 C12 1.384(9) . ?
 C6 C5 1.405(10) . ?
 C6 C7 1.446(10) . ?
 C16 C45 1.543(8) . ?
 C54 C49 1.378(9) . ?
 C54 C53 1.409(10) . ?
 C54 C58 1.513(10) . ?
 C49 C50 1.405(9) . ?
 C31 H31 0.9300 . ?
 C31 C26 1.408(9) . ?
 C31 C30 1.371(9) . ?
 C50 C51 1.408(10) . ?
 C50 C55 1.476(11) . ?
 C12 C2 1.427(8) . ?
 C2 C3 1.402(9) . ?
 C3 H3 0.9300 . ?
 C3 C4 1.413(10) . ?
 C27 H27 0.9300 . ?
 C27 C26 1.404(9) . ?
 C27 C28 1.376(11) . ?
 C32 H32 0.9800 . ?
 C32 C33 1.534(9) . ?
 C32 C39 1.493(9) . ?
 C33 C34 1.381(11) . ?
 C33 C38 1.392(11) . ?
 C45 C46 1.590(12) . ?
 C45 C47 1.464(12) . ?
 C30 H30 0.9300 . ?
 C30 C29 1.372(10) . ?
 C53 H53 0.9300 . ?
 C53 C52 1.365(12) . ?
 C5 H5 0.9300 . ?
 C5 C4 1.380(10) . ?
 C58 H58 0.9800 . ?
 C58 C59 1.553(11) . ?
 C58 C60 1.513(11) . ?
 C8 H8 0.9300 . ?
 C8 C7 1.385(11) . ?
 C8 C9 1.382(10) . ?
 C51 H51 0.9300 . ?
 C51 C52 1.386(12) . ?
 C34 H34 0.9300 . ?
 C34 C35 1.434(12) . ?
 C57 H57a 0.9600 . ?
 C57 H57b 0.9600 . ?
 C57 H57c 0.9600 . ?
 C57 C55 1.537(11) . ?
 C25 H25 0.9300 . ?
 C25 C24 1.389(11) . ?
 C55 H55 0.9800 . ?
 C55 C56 1.535(10) . ?
 C38 H38 0.9300 . ?
 C38 C37 1.390(12) . ?
 C29 C28 1.373(11) . ?
 C40 H40 0.9300 . ?
 C40 C39 1.430(10) . ?
 C40 C41 1.395(13) . ?
 C52 H52 0.9300 . ?
 C4 H4 0.9300 . ?
 C23 C22 1.350(11) . ?
 C23 C24 1.344(12) . ?
 C43 H43 0.9300 . ?
 C43 C44 1.388(11) . ?
 C43 C42 1.374(14) . ?
 C7 H7 0.9300 . ?
 C44 H44 0.9300 . ?
 C44 C39 1.395(10) . ?
 C22 H22 0.9300 . ?
 C22 C21 1.383(11) . ?
 C46 H46a 0.9600 . ?
 C46 H46b 0.9600 . ?
 C46 H46c 0.9600 . ?
 C59 H59a 0.9600 . ?
 C59 H59b 0.9600 . ?
 C59 H59c 0.9600 . ?
 C42 C41 1.350(16) . ?
 C24 H24 0.9300 . ?
 C9 H9 0.9300 . ?
 C36 C37 1.352(17) . ?
 C36 C35 1.346(15) . ?
 C28 H28 0.9300 . ?
 C21 H21 0.9300 . ?
 C60 H60a 0.9600 . ?
 C60 H60b 0.9600 . ?
 C60 H60c 0.9600 . ?
 C37 H37 0.9300 . ?
 C35 H35 0.9300 . ?
 C41 H41 0.9300 . ?
 C47 H47a 0.9600 . ?
 C47 H47b 0.9600 . ?
 C47 H47c 0.9600 . ?
 C56 H56a 0.9600 . ?
 C56 H56b 0.9600 . ?
 C56 H56c 0.9600 . ?
 Cl5 C61 1.768(12) . ?
 Cl6 C61 1.687(13) . ?
 C61 H61a 0.9700 . ?
 C61 H61b 0.9700 . ?
 Cl3 C62 1.759(4) . ?
 Cl1 C62 1.760(4) . ?
 C62 H62a 0.9700 . ?
 C62 H62b 0.9700 . ?
 C62 H62c 0.9700 . ?
 C62 H62d 0.9700 . ?
 C62 Cl4 1.768(5) . ?
 C62 Cl2 1.770(4) . ?

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
 Br2 Ni1 Br1 122.65(3) . . ?
 N2 Ni1 Br1 110.57(13) . . ?
 N2 Ni1 Br2 111.94(13) . . ?
 N1 Ni1 Br1 111.65(14) . . ?
 N1 Ni1 Br2 110.30(13) . . ?
 N1 Ni1 N2 82.68(18) . . ?
 C11 N2 Ni1 111.6(4) . . ?
 C13 N2 Ni1 127.8(4) . . ?
 C13 N2 C11 120.6(5) . . ?
 C1 N1 Ni1 111.8(4) . . ?
 C49 N1 Ni1 128.3(4) . . ?
 C49 N1 C1 119.9(5) . . ?
 H48b C48 H48a 109.5 . . ?
 H48c C48 H48a 109.5 . . ?
 H48c C48 H48b 109.5 . . ?
 C45 C48 H48a 109.5 . . ?
 C45 C48 H48b 109.5 . . ?
 C45 C48 H48c 109.5 . . ?
 C11 C1 N1 117.2(5) . . ?
 C2 C1 N1 135.4(5) . . ?
 C2 C1 C11 107.4(5) . . ?
 C14 C15 H15 118.9(3) . . ?
 C16 C15 H15 118.9(3) . . ?
 C16 C15 C14 122.3(5) . . ?
 C20 C19 H19 106.0(3) . . ?
 C18 C19 H19 106.0(3) . . ?
 C18 C19 C20 111.0(5) . . ?
 C26 C19 H19 106.0(3) . . ?
 C26 C19 C20 114.2(5) . . ?
 C26 C19 C18 113.0(5) . . ?
 C32 C14 C15 120.7(5) . . ?
 C13 C14 C15 118.6(5) . . ?
 C13 C14 C32 120.7(5) . . ?
 C1 C11 N2 116.7(5) . . ?
 C10 C11 N2 136.6(5) . . ?
 C10 C11 C1 106.7(5) . . ?
 C12 C10 C11 106.9(5) . . ?
 C9 C10 C11 134.5(6) . . ?
 C9 C10 C12 118.5(6) . . ?
 C18 C17 H17 117.8(3) . . ?
 C16 C17 H17 117.8(3) . . ?
 C16 C17 C18 124.4(5) . . ?
 C25 C20 C19 122.8(6) . . ?
 C21 C20 C19 118.9(5) . . ?
 C21 C20 C25 118.2(6) . . ?
 C17 C18 C19 122.8(5) . . ?
 C13 C18 C19 120.6(5) . . ?
 C13 C18 C17 116.5(5) . . ?
 C5 C6 C12 117.6(6) . . ?
 C7 C6 C12 115.4(6) . . ?
 C7 C6 C5 127.0(6) . . ?
 C17 C16 C15 116.7(5) . . ?
 C45 C16 C15 121.5(6) . . ?
 C45 C16 C17 121.4(5) . . ?
 C53 C54 C49 116.7(6) . . ?
 C58 C54 C49 123.4(5) . . ?
 C58 C54 C53 119.9(6) . . ?
 C54 C49 N1 118.6(5) . . ?
 C50 C49 N1 117.3(5) . . ?
 C50 C49 C54 124.1(5) . . ?
 C26 C31 H31 119.0(3) . . ?
 C30 C31 H31 119.0(4) . . ?
 C30 C31 C26 122.0(6) . . ?
 C51 C50 C49 115.4(7) . . ?
 C55 C50 C49 125.0(6) . . ?
 C55 C50 C51 119.7(7) . . ?
 C6 C12 C10 124.6(6) . . ?
 C2 C12 C10 113.0(5) . . ?
 C2 C12 C6 122.4(6) . . ?
 C12 C2 C1 106.0(5) . . ?
 C3 C2 C1 134.5(6) . . ?
 C3 C2 C12 119.5(6) . . ?
 H3 C3 C2 121.5(4) . . ?
 C4 C3 C2 117.0(6) . . ?
 C4 C3 H3 121.5(4) . . ?
 C26 C27 H27 119.1(4) . . ?
 C28 C27 H27 119.1(4) . . ?
 C28 C27 C26 121.8(6) . . ?
 H32 C32 C14 104.8(3) . . ?
 C33 C32 C14 114.0(5) . . ?
 C33 C32 H32 104.8(3) . . ?
 C39 C32 C14 112.7(5) . . ?
 C39 C32 H32 104.8(4) . . ?
 C39 C32 C33 114.6(5) . . ?
 C34 C33 C32 123.4(7) . . ?
 C38 C33 C32 118.3(6) . . ?
 C38 C33 C34 118.2(7) . . ?
 C16 C45 C48 108.7(7) . . ?
 C46 C45 C48 103.7(8) . . ?
 C46 C45 C16 109.0(6) . . ?
 C47 C45 C48 116.5(8) . . ?
 C47 C45 C16 113.6(7) . . ?
 C47 C45 C46 104.6(7) . . ?
 C31 C26 C19 123.7(5) . . ?
 C27 C26 C19 119.4(5) . . ?
 C27 C26 C31 116.8(5) . . ?
 H30 C30 C31 120.9(4) . . ?
 C29 C30 C31 118.2(6) . . ?
 C29 C30 H30 120.9(4) . . ?
 C14 C13 N2 120.2(5) . . ?
 C18 C13 N2 118.1(5) . . ?
 C18 C13 C14 121.5(5) . . ?
 H53 C53 C54 118.8(4) . . ?
 C52 C53 C54 122.4(7) . . ?
 C52 C53 H53 118.8(4) . . ?
 H5 C5 C6 119.7(4) . . ?
 C4 C5 C6 120.6(6) . . ?
 C4 C5 H5 119.7(4) . . ?
 H58 C58 C54 106.6(4) . . ?
 C59 C58 C54 112.6(6) . . ?
 C59 C58 H58 106.6(5) . . ?
 C60 C58 C54 112.2(7) . . ?
 C60 C58 H58 106.6(4) . . ?
 C60 C58 C59 111.6(6) . . ?
 C7 C8 H8 118.1(4) . . ?
 C9 C8 H8 118.1(4) . . ?
 C9 C8 C7 123.8(6) . . ?
 H51 C51 C50 118.6(5) . . ?
 C52 C51 C50 122.8(7) . . ?
 C52 C51 H51 118.6(4) . . ?
 H34 C34 C33 120.1(5) . . ?
 C35 C34 C33 119.9(9) . . ?
 C35 C34 H34 120.1(6) . . ?
 H57b C57 H57a 109.5 . . ?
 H57c C57 H57a 109.5 . . ?
 H57c C57 H57b 109.5 . . ?
 C55 C57 H57a 109.5 . . ?
 C55 C57 H57b 109.5 . . ?
 C55 C57 H57c 109.5 . . ?
 H25 C25 C20 120.3(4) . . ?
 C24 C25 C20 119.5(7) . . ?
 C24 C25 H25 120.3(5) . . ?
 C57 C55 C50 113.4(6) . . ?
 H55 C55 C50 107.4(4) . . ?
 H55 C55 C57 107.4(5) . . ?
 C56 C55 C50 110.5(7) . . ?
 C56 C55 C57 110.6(6) . . ?
 C56 C55 H55 107.4(5) . . ?
 H38 C38 C33 119.0(4) . . ?
 C37 C38 C33 122.0(9) . . ?
 C37 C38 H38 119.0(7) . . ?
 C30 C29 F1 117.5(6) . . ?
 C28 C29 F1 119.5(7) . . ?
 C28 C29 C30 122.9(6) . . ?
 C39 C40 H40 120.5(5) . . ?
 C41 C40 H40 120.5(6) . . ?
 C41 C40 C39 119.1(9) . . ?
 C51 C52 C53 118.6(6) . . ?
 H52 C52 C53 120.7(4) . . ?
 H52 C52 C51 120.7(4) . . ?
 C5 C4 C3 122.8(6) . . ?
 H4 C4 C3 118.6(4) . . ?
 H4 C4 C5 118.6(4) . . ?
 C22 C23 F2 116.5(7) . . ?
 C24 C23 F2 120.1(7) . . ?
 C24 C23 C22 123.3(7) . . ?
 C44 C43 H43 120.8(5) . . ?
 C42 C43 H43 120.8(6) . . ?
 C42 C43 C44 118.5(9) . . ?
 C8 C7 C6 119.6(6) . . ?
 H7 C7 C6 120.2(4) . . ?
 H7 C7 C8 120.2(4) . . ?
 H44 C44 C43 119.5(5) . . ?
 C39 C44 C43 121.1(8) . . ?
 C39 C44 H44 119.5(4) . . ?
 C40 C39 C32 121.1(6) . . ?
 C44 C39 C32 120.4(6) . . ?
 C44 C39 C40 118.4(7) . . ?
 H22 C22 C23 120.9(4) . . ?
 C21 C22 C23 118.2(7) . . ?
 C21 C22 H22 120.9(4) . . ?
 H46a C46 C45 109.5 . . ?
 H46b C46 C45 109.5 . . ?
 H46b C46 H46a 109.5 . . ?
 H46c C46 C45 109.5 . . ?
 H46c C46 H46a 109.5 . . ?
 H46c C46 H46b 109.5 . . ?
 H59a C59 C58 109.5 . . ?
 H59b C59 C58 109.5 . . ?
 H59b C59 H59a 109.5 . . ?
 H59c C59 C58 109.5 . . ?
 H59c C59 H59a 109.5 . . ?
 H59c C59 H59b 109.5 . . ?
 C43 C42 F3 117.6(10) . . ?
 C41 C42 F3 119.3(9) . . ?
 C41 C42 C43 122.9(8) . . ?
 C23 C24 C25 119.6(7) . . ?
 H24 C24 C25 120.2(5) . . ?
 H24 C24 C23 120.2(4) . . ?
 C8 C9 C10 118.1(6) . . ?
 H9 C9 C10 121.0(4) . . ?
 H9 C9 C8 121.0(4) . . ?
 C37 C36 F4 118.2(10) . . ?
 C35 C36 F4 117.8(9) . . ?
 C35 C36 C37 124.0(8) . . ?
 C29 C28 C27 118.2(6) . . ?
 H28 C28 C27 120.9(4) . . ?
 H28 C28 C29 120.9(4) . . ?
 C22 C21 C20 121.2(6) . . ?
 H21 C21 C20 119.4(4) . . ?
 H21 C21 C22 119.4(4) . . ?
 H60a C60 C58 109.5 . . ?
 H60b C60 C58 109.5 . . ?
 H60b C60 H60a 109.5 . . ?
 H60c C60 C58 109.5 . . ?
 H60c C60 H60a 109.5 . . ?
 H60c C60 H60b 109.5 . . ?
 C36 C37 C38 117.7(10) . . ?
 H37 C37 C38 121.2(7) . . ?
 H37 C37 C36 121.2(6) . . ?
 C36 C35 C34 118.2(9) . . ?
 H35 C35 C34 120.9(6) . . ?
 H35 C35 C36 120.9(5) . . ?
 C42 C41 C40 119.9(8) . . ?
 H41 C41 C40 120.1(6) . . ?
 H41 C41 C42 120.1(5) . . ?
 H47a C47 C45 109.5 . . ?
 H47b C47 C45 109.5 . . ?
 H47b C47 H47a 109.5 . . ?
 H47c C47 C45 109.5 . . ?
 H47c C47 H47a 109.5 . . ?
 H47c C47 H47b 109.5 . . ?
 H56a C56 C55 109.5 . . ?
 H56b C56 C55 109.5 . . ?
 H56b C56 H56a 109.5 . . ?
 H56c C56 C55 109.5 . . ?
 H56c C56 H56a 109.5 . . ?
 H56c C56 H56b 109.5 . . ?
 Cl6 C61 Cl5 112.9(7) . . ?
 H61a C61 Cl5 109.0(4) . . ?
 H61a C61 Cl6 109.0(4) . . ?
 H61b C61 Cl5 109.0(4) . . ?
 H61b C61 Cl6 109.0(4) . . ?
 H61b C61 H61a 107.8 . . ?
 Cl1 C62 Cl3 111.4(3) . . ?
 H62a C62 Cl3 109.3(2) . . ?
 H62a C62 Cl1 109.3(2) . . ?
 H62b C62 Cl3 109.3(3) . . ?
 H62b C62 Cl1 109.3(3) . . ?
 H62b C62 H62a 108.0 . . ?
 H62d C62 H62c 110.6 . . ?
 Cl4 C62 H62c 113.3(2) . . ?
 Cl4 C62 H62d 113.3(2) . . ?
 Cl2 C62 H62c 113.3(3) . . ?
 Cl2 C62 H62d 113.3(2) . . ?
 Cl2 C62 Cl4 91.9(3) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
  _restr_distance_atom_site_label_1
  _restr_distance_atom_site_label_2
  _restr_distance_site_symmetry_2
  _restr_distance_target
  _restr_distance_target_weight_param
  _restr_distance_diff
 Cl3 C62 1 1.7700 0.0050 0.0107
 Cl1 C62 1 1.7700 0.0050 0.0101
 Cl4 C62 1 1.7700 0.0050 0.0024
 Cl2 C62 1 1.7700 0.0050 -0.0002

loop_
  _restr_U_iso_atom_site_label
  _restr_U_iso_weight_param
 C48 0.0050
 C46 0.0050
 C47 0.0050
 Cl3 0.0100
 Cl1 0.0100
 Cl4 0.0100
 Cl2 0.0100

loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 0.861527
 2 0.138473

#==END
data_Ni7
_audit_creation_date               2018-09-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2017/1'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_audit_update_record
;
????
;
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

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. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C58 H48 Cl2 F4 N2 Ni, C4 H10 O'
_chemical_formula_sum              'C62 H58 Cl2 F4 N2 Ni O'
_chemical_formula_weight           1052.71
_chemical_absolute_configuration   ?
_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'
 'F' 'F' 0.0171 0.0103 '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'

_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                     10.479(2)
_cell_length_b                     19.556(4)
_cell_length_c                     13.067(3)
_cell_angle_alpha                  90
_cell_angle_beta                   93.20(3)
_cell_angle_gamma                  90
_cell_volume                       2673.6(9)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      9608
_cell_measurement_temperature      173(2)
_cell_measurement_theta_max        27.4818
_cell_measurement_theta_min        1.5608
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.520
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.82256
_exptl_absorpt_correction_type     ?
_exptl_absorpt_process_details     ?
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'orange'
_exptl_crystal_density_diffrn      1.308
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         'plate'
_exptl_crystal_F_000               1100
_exptl_crystal_size_max            0.229
_exptl_crystal_size_mid            0.176
_exptl_crystal_size_min            0.048
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0432
_diffrn_reflns_av_unetI/netI       0.0647
_diffrn_reflns_Laue_measured_fraction_full  0.997
_diffrn_reflns_Laue_measured_fraction_max  0.992
_diffrn_reflns_limit_h_max         13
_diffrn_reflns_limit_h_min         -13
_diffrn_reflns_limit_k_max         24
_diffrn_reflns_limit_k_min         -25
_diffrn_reflns_limit_l_max         16
_diffrn_reflns_limit_l_min         -16
_diffrn_reflns_number              21234
_diffrn_reflns_point_group_measured_fraction_full  0.997
_diffrn_reflns_point_group_measured_fraction_max  0.992
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           27.522
_diffrn_reflns_theta_min           1.561
_diffrn_ambient_temperature        173.1500
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.997
_diffrn_measured_fraction_theta_max  0.992
_diffrn_measurement_device_type    'multiwire proportional'
_diffrn_measurement_method         'phi and omega scans'
_diffrn_radiation_monochromator    'graphite'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_reflns_Friedel_coverage           0.944
_reflns_Friedel_fraction_full      0.998
_reflns_Friedel_fraction_max       0.992
_reflns_number_gt                  10929
_reflns_number_total               11869
_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         ?
_computing_data_collection         ?
_computing_data_reduction          ?
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max           1.004
_refine_diff_density_min           -0.431
_refine_diff_density_rms           0.066
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack     0.036(19)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.044
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       714
_refine_ls_number_reflns           11869
_refine_ls_number_restraints       143
_refine_ls_R_factor_all            0.0662
_refine_ls_R_factor_gt             0.0614
_refine_ls_restrained_S_all        1.047
_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)+(0.0670P)²+1.7410P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1449
_refine_ls_wR_factor_ref           0.1505
_refine_special_details
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.964(19)
 0.036(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 O1-C59 = O1-C59A = C60-C59 = C60A-C59A
 1.54 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C53A \\sim C53 \\sim C52 \\sim C51A \\sim C51 \\sim C50 \\sim C54 \\sim C49:
within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
O1 \\sim C60 \\sim C59 \\sim C59A \\sim C60A: within 1.7A with sigma of 0.02
and sigma for terminal atoms of 0.04
Uanis(O1) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C59A)
\\sim Ueq, Uanis(C60A) \\sim Ueq: with sigma of 0.015 and sigma for terminal
atoms of 0.02
5. Others
 Sof(H57c)=Sof(H57d)=Sof(C5AB)=Sof(H5Aa)=Sof(H5Ab)=Sof(H5Ac)=1-FVAR(1)
 Sof(H57a)=Sof(H57b)=Sof(C58)=Sof(H58a)=Sof(H58b)=Sof(H58c)=FVAR(1)
 Sof(C51A)=Sof(H51A)=Sof(C52A)=Sof(H52A)=Sof(C53A)=Sof(H53A)=1-FVAR(2)
 Sof(C52)=Sof(H52)=Sof(C51)=Sof(H51)=Sof(C53)=Sof(H53)=FVAR(2)
 Sof(C59A)=Sof(H59c)=Sof(H59d)=Sof(C60A)=Sof(H60d)=Sof(H60e)=Sof(H60f)=1-FVAR(3)
 Sof(C60)=Sof(H60a)=Sof(H60b)=Sof(H60c)=Sof(C59)=Sof(H59a)=Sof(H59b)=FVAR(3)
6.a Riding coordinates:
 C60(H60a,H60b,H60c), C60A(H60d,H60e,H60f)
6.b Ternary CH refined with riding coordinates:
 C32(H32), C19(H19)
6.c Secondary CH2 refined with riding coordinates:
 C55(H55a,H55b), C57(H57c,H57d), C57(H57a,H57b), C61(H61a,H61b), C59(H59a,
 H59b), C59A(H59c,H59d)
6.d Aromatic/amide H refined with riding coordinates:
 C17(H17), C15(H15), C9(H9), C34(H34), C3(H3), C40(H40), C4(H4), C25(H25),
 C41(H41), C35(H35), C24(H24), C43(H43), C31(H31), C28(H28), C44(H44), C38(H38),
  C7(H7), C8(H8), C5(H5), C30(H30), C27(H27), C37(H37), C21(H21), C22(H22),
 C52(H52), C51(H51), C53(H53), C51A(H51A), C52A(H52A), C53A(H53A)
6.e Idealised Me refined as rotating group:
 C46(H46a,H46b,H46c), C48(H48a,H48b,H48c), C47(H47a,H47b,H47c), C56(H56a,H56b,
 H56c), C62(H62a,H62b,H62c), C58(H58a,H58b,H58c), C5AB(H5Aa,H5Ab,H5Ac)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       iterative
_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 -0.05175(6) -0.31999(4) -0.70761(5) 0.02984(17) Uani 1 1 d . . . . .
 Cl2 Cl 0.02209(14) -0.42496(8) -0.69736(12) 0.0437(3) Uani 1 1 d . . . . .
 Cl1 Cl 0.02678(14) -0.23107(8) -0.78680(13) 0.0479(4) Uani 1 1 d . . . . .
 N2 N -0.2453(3) -0.3240(2) -0.7377(3) 0.0232(7) Uani 1 1 d . . . . .
 C17 C -0.3973(4) -0.3143(3) -0.9997(3) 0.0262(9) Uani 1 1 d . . . . .
 H17 H -0.415220 -0.281497 -1.050015 0.031 Uiso 1 1 calc R . . . .
 C15 C -0.4045(5) -0.4300(3) -0.9429(4) 0.0272(10) Uani 1 1 d . . . . .
 H15 H -0.427393 -0.475382 -0.954411 0.033 Uiso 1 1 calc R . . . .
 F4 F -0.2322(4) -0.71614(19) -0.9737(3) 0.0539(10) Uani 1 1 d . . . . .
 C2 C -0.3127(5) -0.2572(3) -0.4910(4) 0.0334(12) Uani 1 1 d . . . . .
 C26 C -0.2592(5) -0.1851(3) -0.9882(4) 0.0294(11) Uani 1 1 d . . . . .
 C18 C -0.3367(4) -0.2938(2) -0.9078(4) 0.0239(9) Uani 1 1 d . . . . .
 C9 C -0.5550(5) -0.3044(3) -0.6895(4) 0.0308(11) Uani 1 1 d . . . . .
 H9 H -0.559106 -0.322554 -0.755321 0.037 Uiso 1 1 calc R . . . .
 C16 C -0.4329(5) -0.3822(3) -1.0200(4) 0.0258(10) Uani 1 1 d . . . . .
 N1 N -0.1025(4) -0.2857(3) -0.5697(3) 0.0326(10) Uani 1 1 d . . . . .
 C11 C -0.3060(4) -0.3039(2) -0.6596(4) 0.0251(10) Uani 1 1 d . . . . .
 C39 C -0.2889(5) -0.5363(3) -0.8191(4) 0.0288(10) Uani 1 1 d . . . . .
 C34 C -0.3594(6) -0.4694(3) -0.5822(4) 0.0395(13) Uani 1 1 d . . . . .
 H34 H -0.271758 -0.470792 -0.566656 0.047 Uiso 1 1 calc R . . . .
 C1 C -0.2258(5) -0.2815(3) -0.5665(4) 0.0286(10) Uani 1 1 d . . . . .
 C14 C -0.3432(5) -0.4124(3) -0.8493(4) 0.0254(10) Uani 1 1 d . . . . .
 C3 C -0.2985(6) -0.2296(4) -0.3942(4) 0.0431(14) Uani 1 1 d . . . . .
 H3 H -0.217899 -0.223675 -0.361956 0.052 Uiso 1 1 calc R . . . .
 C40 C -0.3808(5) -0.5883(3) -0.8191(4) 0.0327(11) Uani 1 1 d . . . . .
 H40 H -0.454622 -0.582498 -0.783678 0.039 Uiso 1 1 calc R . . . .
 C4 C -0.4105(6) -0.2103(4) -0.3448(5) 0.0464(16) Uani 1 1 d . . . . .
 H4 H -0.401665 -0.190712 -0.279923 0.056 Uiso 1 1 calc R . . . .
 F2 F -0.6708(5) -0.0868(3) -0.6654(4) 0.0796(15) Uani 1 1 d . . . . .
 C25 C -0.5274(6) -0.1845(3) -0.8626(4) 0.0366(12) Uani 1 1 d . . . . .
 H25 H -0.552938 -0.208892 -0.921390 0.044 Uiso 1 1 calc R . . . .
 C33 C -0.4040(5) -0.4676(3) -0.6841(4) 0.0301(11) Uani 1 1 d . . . . .
 C32 C -0.3093(5) -0.4667(3) -0.7687(4) 0.0285(10) Uani 1 1 d . . . . .
 H32 H -0.226623 -0.453379 -0.735970 0.034 Uiso 1 1 calc R . . . .
 F3 F -0.6528(5) -0.4653(3) -0.4499(4) 0.0784(15) Uani 1 1 d . . . . .
 C41 C -0.3610(6) -0.6492(3) -0.8725(5) 0.0378(13) Uani 1 1 d . . . . .
 H41 H -0.421272 -0.684091 -0.873295 0.045 Uiso 1 1 calc R . . . .
 C54 C 0.0257(5) -0.3119(6) -0.4148(4) 0.060(2) Uani 1 1 d . U . . .
 C6 C -0.5496(5) -0.2484(3) -0.4879(4) 0.0333(12) Uani 1 1 d . . . . .
 C13 C -0.3122(4) -0.3436(2) -0.8324(3) 0.0226(9) Uani 1 1 d . . . . .
 C20 C -0.3980(5) -0.1814(3) -0.8324(4) 0.0304(11) Uani 1 1 d . . . . .
 C10 C -0.4392(5) -0.2941(3) -0.6372(4) 0.0267(10) Uani 1 1 d . . . . .
 F1 F -0.1409(4) -0.0949(2) -1.2522(3) 0.0621(12) Uani 1 1 d . . . . .
 C35 C -0.4415(8) -0.4693(4) -0.5032(5) 0.0560(18) Uani 1 1 d . . . . .
 H35 H -0.410027 -0.470570 -0.435224 0.067 Uiso 1 1 calc R . . . .
 C24 C -0.6190(7) -0.1523(3) -0.8075(5) 0.0449(14) Uani 1 1 d . . . . .
 H24 H -0.705097 -0.154664 -0.828649 0.054 Uiso 1 1 calc R . . . .
 C43 C -0.1579(6) -0.6062(3) -0.9237(5) 0.0433(14) Uani 1 1 d . . . . .
 H43 H -0.083984 -0.612735 -0.958683 0.052 Uiso 1 1 calc R . . . .
 C45 C -0.4890(5) -0.4029(3) -1.1261(4) 0.0318(11) Uani 1 1 d . . . . .
 C31 C -0.3063(6) -0.1215(3) -1.0197(5) 0.0414(13) Uani 1 1 d . . . . .
 H31 H -0.365690 -0.099226 -0.981133 0.050 Uiso 1 1 calc R . . . .
 C28 C -0.1308(6) -0.1863(3) -1.1376(5) 0.0434(14) Uani 1 1 d . . . . .
 H28 H -0.072762 -0.208240 -1.177829 0.052 Uiso 1 1 calc R . . . .
 C46 C -0.5876(7) -0.3505(3) -1.1674(5) 0.0497(17) Uani 1 1 d . . . . .
 H46A H -0.647609 -0.341410 -1.116264 0.075 Uiso 1 1 calc GR . . . .
 H46B H -0.632065 -0.368345 -1.227875 0.075 Uiso 1 1 calc GR . . . .
 H46C H -0.544822 -0.308865 -1.184099 0.075 Uiso 1 1 calc GR . . . .
 C44 C -0.1777(6) -0.5465(3) -0.8705(5) 0.0377(12) Uani 1 1 d . . . . .
 H44 H -0.115601 -0.512541 -0.868955 0.045 Uiso 1 1 calc R . . . .
 C38 C -0.5369(5) -0.4669(3) -0.7051(4) 0.0339(12) Uani 1 1 d . . . . .
 H38 H -0.568889 -0.466691 -0.772901 0.041 Uiso 1 1 calc R . . . .
 C7 C -0.6665(5) -0.2597(3) -0.5448(5) 0.0395(13) Uani 1 1 d . . . . .
 H7 H -0.743148 -0.248578 -0.516215 0.047 Uiso 1 1 calc R . . . .
 C8 C -0.6682(5) -0.2867(3) -0.6410(4) 0.0365(12) Uani 1 1 d . . . . .
 H8 H -0.746651 -0.293786 -0.676285 0.044 Uiso 1 1 calc R . . . .
 C5 C -0.5313(5) -0.2194(4) -0.3891(5) 0.0438(15) Uani 1 1 d . . . . .
 H5 H -0.601857 -0.206242 -0.353728 0.053 Uiso 1 1 calc R . . . .
 C29 C -0.1794(6) -0.1238(3) -1.1647(4) 0.0406(13) Uani 1 1 d . . . . .
 C42 C -0.2518(6) -0.6561(3) -0.9233(4) 0.0381(13) Uani 1 1 d . . . . .
 C19 C -0.2971(5) -0.2198(2) -0.8897(4) 0.0279(10) Uani 1 1 d . . . . .
 H19 H -0.219888 -0.221013 -0.843821 0.034 Uiso 1 1 calc R . . . .
 C12 C -0.4383(5) -0.2665(3) -0.5369(4) 0.0291(10) Uani 1 1 d . . . . .
 C36 C -0.5715(7) -0.4673(4) -0.5272(5) 0.0510(17) Uani 1 1 d . . . . .
 C30 C -0.2656(7) -0.0908(3) -1.1080(5) 0.0479(15) Uani 1 1 d . . . . .
 H30 H -0.296886 -0.048119 -1.128314 0.057 Uiso 1 1 calc R . . . .
 C27 C -0.1702(5) -0.2166(3) -1.0482(4) 0.0357(12) Uani 1 1 d . . . . .
 H27 H -0.136373 -0.258735 -1.028039 0.043 Uiso 1 1 calc R . . . .
 C48 C -0.5557(8) -0.4724(3) -1.1248(5) 0.0508(17) Uani 1 1 d . . . . .
 H48A H -0.494814 -0.507014 -1.103913 0.076 Uiso 1 1 calc GR . . . .
 H48B H -0.591685 -0.482684 -1.192225 0.076 Uiso 1 1 calc GR . . . .
 H48C H -0.622529 -0.471004 -1.077515 0.076 Uiso 1 1 calc GR . . . .
 C47 C -0.3791(8) -0.4064(5) -1.1965(5) 0.065(2) Uani 1 1 d . . . . .
 H47A H -0.337497 -0.362725 -1.197977 0.097 Uiso 1 1 calc GR . . . .
 H47B H -0.411116 -0.418370 -1.264386 0.097 Uiso 1 1 calc GR . . . .
 H47C H -0.318902 -0.440420 -1.171639 0.097 Uiso 1 1 calc GR . . . .
 C37 C -0.6224(6) -0.4667(3) -0.6267(5) 0.0438(14) Uani 1 1 d . . . . .
 H37 H -0.710353 -0.466165 -0.641199 0.053 Uiso 1 1 calc R . . . .
 C49 C -0.0222(5) -0.2631(4) -0.4830(5) 0.0499(18) Uani 1 1 d . U . . .
 C21 C -0.3619(7) -0.1447(3) -0.7449(4) 0.0399(13) Uani 1 1 d . . . . .
 H21 H -0.275877 -0.141420 -0.723847 0.048 Uiso 1 1 calc R . . . .
 C50 C 0.0051(6) -0.1933(5) -0.4723(7) 0.070(3) Uani 1 1 d . U . . .
 C22 C -0.4542(8) -0.1122(3) -0.6877(5) 0.0534(17) Uani 1 1 d . . . . .
 H22 H -0.430311 -0.088193 -0.628249 0.064 Uiso 1 1 calc R . . . .
 C23 C -0.5799(7) -0.1169(3) -0.7213(5) 0.0488(16) Uani 1 1 d . . . . .
 C55 C -0.0052(8) -0.3866(6) -0.4251(6) 0.079(3) Uani 1 1 d . . . . .
 H55A H 0.067120 -0.412858 -0.397145 0.095 Uiso 1 1 calc R . . . .
 H55B H -0.017242 -0.397738 -0.497326 0.095 Uiso 1 1 calc R . . . .
 C52 C 0.128(2) -0.2044(18) -0.328(2) 0.049(5) Uani 0.49(4) 1 d . U P A 1
 H52 H 0.178990 -0.187164 -0.273952 0.059 Uiso 0.49(4) 1 calc R . P A 1
 C57 C -0.0473(9) -0.1414(5) -0.5490(10) 0.094(4) Uani 1 1 d . . . . .
 H57C H -0.023165 -0.154368 -0.616906 0.112 Uiso 0.63(2) 1 calc R . P B 2
 H57D H -0.139942 -0.141583 -0.549396 0.112 Uiso 0.63(2) 1 calc R . P B 2
 H57A H -0.090561 -0.168423 -0.602679 0.112 Uiso 0.37(2) 1 calc R . P B 1
 H57B H 0.027609 -0.122567 -0.579047 0.112 Uiso 0.37(2) 1 calc R . P B 1
 C56 C -0.1256(9) -0.4082(7) -0.3705(7) 0.091(4) Uani 1 1 d . . . . .
 H56A H -0.198002 -0.382845 -0.398326 0.137 Uiso 1 1 calc GR . . . .
 H56B H -0.113347 -0.398887 -0.298500 0.137 Uiso 1 1 calc GR . . . .
 H56C H -0.140434 -0.456175 -0.380779 0.137 Uiso 1 1 calc GR . . . .
 C51 C 0.077(2) -0.1605(17) -0.4007(19) 0.050(5) Uani 0.49(4) 1 d . U P A 1
 H51 H 0.090592 -0.113522 -0.400177 0.061 Uiso 0.49(4) 1 calc R . P A 1
 C53 C 0.1047(19) -0.2745(19) -0.3343(17) 0.044(5) Uani 0.49(4) 1 d . U P A 1
 H53 H 0.142891 -0.301068 -0.282148 0.053 Uiso 0.49(4) 1 calc R . P A 1
 O1 O -0.8793(8) -0.4425(4) -1.0273(6) 0.103(2) Uani 1 1 d D U . . .
 C61 C -0.8931(9) -0.3771(5) -0.9765(8) 0.078(3) Uani 1 1 d . . . . .
 H61A H -0.966042 -0.376656 -0.933927 0.093 Uiso 1 1 calc R . . . .
 H61B H -0.900018 -0.339627 -1.025049 0.093 Uiso 1 1 calc R . . . .
 C62 C -0.7668(8) -0.3755(4) -0.9125(5) 0.0577(19) Uani 1 1 d . . . . .
 H62A H -0.697257 -0.372271 -0.957150 0.087 Uiso 1 1 calc GR . . . .
 H62B H -0.758067 -0.416603 -0.872580 0.087 Uiso 1 1 calc GR . . . .
 H62C H -0.765466 -0.336616 -0.867670 0.087 Uiso 1 1 calc GR . . . .
 C60 C -0.941(2) -0.5220(11) -1.1615(14) 0.143(8) Uani 0.83(3) 1 d D U P C 1
 H60A H -0.900345 -0.508043 -1.222074 0.215 Uiso 0.83(3) 1 d R . P C 1
 H60B H -1.015525 -0.548713 -1.180524 0.215 Uiso 0.83(3) 1 d R . P C 1
 H60C H -0.882635 -0.549043 -1.119154 0.215 Uiso 0.83(3) 1 d R . P C 1
 C58 C -0.135(2) -0.0801(12) -0.5359(19) 0.066(8) Uani 0.37(2) 1 d . . P B 1
 H58A H -0.215892 -0.095495 -0.514537 0.099 Uiso 0.37(2) 1 calc GR . P B 1
 H58B H -0.146388 -0.056236 -0.599988 0.099 Uiso 0.37(2) 1 calc GR . P B 1
 H58C H -0.096469 -0.049848 -0.485040 0.099 Uiso 0.37(2) 1 calc GR . P B 1
 C5AB C -0.002(3) -0.0738(10) -0.527(2) 0.129(10) Uani 0.63(2) 1 d . . P B 2
 H5AA H -0.020131 -0.061931 -0.457704 0.194 Uiso 0.63(2) 1 calc GR . P B 2
 H5AB H -0.043349 -0.042022 -0.573459 0.194 Uiso 0.63(2) 1 calc GR . P B 2
 H5AC H 0.088918 -0.072134 -0.533666 0.194 Uiso 0.63(2) 1 calc GR . P B 2
 C59 C -0.9837(13) -0.4594(10) -1.1003(11) 0.104(5) Uani 0.83(3) 1 d D U P C 1
 H59A H -1.002216 -0.421175 -1.146008 0.125 Uiso 0.83(3) 1 calc R . P C 1
 H59B H -1.060062 -0.470126 -1.064838 0.125 Uiso 0.83(3) 1 calc R . P C 1
 C51A C 0.089(2) -0.1897(16) -0.372(2) 0.052(6) Uani 0.51(4) 1 d . U P A 2
 H51A H 0.113873 -0.146064 -0.350886 0.063 Uiso 0.51(4) 1 calc R . P A 2
 C52A C 0.1314(19) -0.243(2) -0.3082(18) 0.055(7) Uani 0.51(4) 1 d . . P A 2
 H52A H 0.182757 -0.232257 -0.249903 0.066 Uiso 0.51(4) 1 calc R . P A 2
 C53A C 0.101(2) -0.3089(18) -0.3283(17) 0.052(5) Uani 0.51(4) 1 d . U P A 2
 H53A H 0.127791 -0.346175 -0.288583 0.063 Uiso 0.51(4) 1 calc R . P A 2
 C59A C -0.969(7) -0.497(4) -1.074(7) 0.104(10) Uani 0.17(3) 1 d D U P C 2
 H59C H -1.036892 -0.470631 -1.108581 0.125 Uiso 0.17(3) 1 calc R . P C 2
 H59D H -1.006899 -0.517024 -1.014986 0.125 Uiso 0.17(3) 1 calc R . P C 2
 C60A C -0.955(8) -0.559(4) -1.146(6) 0.092(17) Uani 0.17(3) 1 d D U P C 2
 H60D H -0.921646 -0.550283 -1.211421 0.139 Uiso 0.17(3) 1 d R . P C 2
 H60E H -1.044695 -0.568843 -1.154361 0.139 Uiso 0.17(3) 1 d R . P C 2
 H60F H -0.911096 -0.596633 -1.113421 0.139 Uiso 0.17(3) 1 d R . P C 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 Cl2 2.1952(17) . ?
 Ni1 Cl1 2.2062(17) . ?
 Ni1 N2 2.045(4) . ?
 Ni1 N1 2.022(4) . ?
 N2 C11 1.294(6) . ?
 N2 C13 1.439(6) . ?
 C17 C18 1.385(6) . ?
 C17 C16 1.401(7) . ?
 C15 C16 1.394(7) . ?
 C15 C14 1.392(7) . ?
 F4 C42 1.367(6) . ?
 C2 C1 1.459(7) . ?
 C2 C3 1.376(8) . ?
 C2 C12 1.428(7) . ?
 C26 C31 1.393(8) . ?
 C26 C19 1.527(7) . ?
 C26 C27 1.395(8) . ?
 C18 C13 1.399(7) . ?
 C18 C19 1.520(7) . ?
 C9 C10 1.374(7) . ?
 C9 C8 1.418(7) . ?
 C16 C45 1.531(7) . ?
 N1 C1 1.298(6) . ?
 N1 C49 1.443(7) . ?
 C11 C1 1.505(6) . ?
 C11 C10 1.454(7) . ?
 C39 C40 1.401(8) . ?
 C39 C32 1.532(7) . ?
 C39 C44 1.391(8) . ?
 C34 C33 1.387(8) . ?
 C34 C35 1.381(9) . ?
 C14 C32 1.524(7) . ?
 C14 C13 1.399(7) . ?
 C3 C4 1.421(8) . ?
 C40 C41 1.401(8) . ?
 C4 C5 1.374(8) . ?
 F2 C23 1.366(7) . ?
 C25 C20 1.392(8) . ?
 C25 C24 1.384(8) . ?
 C33 C32 1.526(7) . ?
 C33 C38 1.404(8) . ?
 F3 C36 1.359(7) . ?
 C41 C42 1.362(9) . ?
 C54 C49 1.380(12) . ?
 C54 C55 1.501(15) . ?
 C54 C53 1.49(3) . ?
 C54 C53A 1.34(2) . ?
 C6 C7 1.414(7) . ?
 C6 C5 1.414(8) . ?
 C6 C12 1.406(7) . ?
 C20 C19 1.528(7) . ?
 C20 C21 1.385(8) . ?
 C10 C12 1.417(7) . ?
 F1 C29 1.358(7) . ?
 C35 C36 1.381(11) . ?
 C24 C23 1.366(10) . ?
 C43 C44 1.380(8) . ?
 C43 C42 1.386(9) . ?
 C45 C46 1.532(8) . ?
 C45 C48 1.528(8) . ?
 C45 C47 1.515(9) . ?
 C31 C30 1.389(9) . ?
 C28 C29 1.363(9) . ?
 C28 C27 1.392(8) . ?
 C38 C37 1.398(8) . ?
 C7 C8 1.363(8) . ?
 C29 C30 1.363(9) . ?
 C36 C37 1.378(10) . ?
 C49 C50 1.399(12) . ?
 C21 C22 1.406(9) . ?
 C50 C57 1.509(16) . ?
 C50 C51 1.33(2) . ?
 C50 C51A 1.54(3) . ?
 C22 C23 1.368(11) . ?
 C55 C56 1.543(12) . ?
 C52 C51 1.36(3) . ?
 C52 C53 1.39(3) . ?
 C57 C58 1.52(2) . ?
 C57 C5AB 1.430(18) . ?
 O1 C61 1.451(12) . ?
 O1 C59 1.449(11) . ?
 O1 C59A 1.529(15) . ?
 C61 C62 1.526(12) . ?
 C60 C59 1.542(12) . ?
 C51A C52A 1.38(3) . ?
 C52A C53A 1.36(3) . ?
 C59A C60A 1.533(15) . ?

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
 Cl2 Ni1 Cl1 128.77(7) . . ?
 N2 Ni1 Cl2 108.56(14) . . ?
 N2 Ni1 Cl1 109.38(13) . . ?
 N1 Ni1 Cl2 111.42(15) . . ?
 N1 Ni1 Cl1 106.26(16) . . ?
 N1 Ni1 N2 82.92(16) . . ?
 C11 N2 Ni1 111.3(3) . . ?
 C11 N2 C13 121.4(4) . . ?
 C13 N2 Ni1 127.2(3) . . ?
 C18 C17 C16 122.8(4) . . ?
 C14 C15 C16 122.6(5) . . ?
 C3 C2 C1 135.3(5) . . ?
 C3 C2 C12 119.1(5) . . ?
 C12 C2 C1 105.7(4) . . ?
 C31 C26 C19 122.8(5) . . ?
 C31 C26 C27 117.7(5) . . ?
 C27 C26 C19 119.4(5) . . ?
 C17 C18 C13 117.8(4) . . ?
 C17 C18 C19 121.2(4) . . ?
 C13 C18 C19 121.0(4) . . ?
 C10 C9 C8 118.7(5) . . ?
 C17 C16 C45 120.5(4) . . ?
 C15 C16 C17 117.1(4) . . ?
 C15 C16 C45 122.2(5) . . ?
 C1 N1 Ni1 111.2(3) . . ?
 C1 N1 C49 119.6(4) . . ?
 C49 N1 Ni1 129.1(3) . . ?
 N2 C11 C1 116.7(4) . . ?
 N2 C11 C10 135.9(4) . . ?
 C10 C11 C1 107.4(4) . . ?
 C40 C39 C32 122.1(5) . . ?
 C44 C39 C40 119.3(5) . . ?
 C44 C39 C32 118.5(5) . . ?
 C35 C34 C33 121.8(6) . . ?
 C2 C1 C11 107.4(4) . . ?
 N1 C1 C2 134.6(5) . . ?
 N1 C1 C11 117.9(4) . . ?
 C15 C14 C32 120.9(5) . . ?
 C15 C14 C13 117.9(4) . . ?
 C13 C14 C32 121.2(4) . . ?
 C2 C3 C4 118.2(5) . . ?
 C41 C40 C39 119.7(5) . . ?
 C5 C4 C3 122.6(5) . . ?
 C24 C25 C20 121.6(6) . . ?
 C34 C33 C32 119.8(5) . . ?
 C34 C33 C38 117.7(5) . . ?
 C38 C33 C32 122.5(5) . . ?
 C14 C32 C39 110.7(4) . . ?
 C14 C32 C33 111.9(4) . . ?
 C33 C32 C39 114.5(4) . . ?
 C42 C41 C40 118.7(5) . . ?
 C49 C54 C55 123.1(6) . . ?
 C49 C54 C53 106.5(16) . . ?
 C53 C54 C55 130.4(15) . . ?
 C53A C54 C49 133.5(17) . . ?
 C53A C54 C55 103.4(16) . . ?
 C5 C6 C7 127.7(5) . . ?
 C12 C6 C7 116.0(5) . . ?
 C12 C6 C5 116.3(5) . . ?
 C18 C13 N2 118.8(4) . . ?
 C18 C13 C14 121.7(4) . . ?
 C14 C13 N2 119.3(4) . . ?
 C25 C20 C19 121.9(5) . . ?
 C21 C20 C25 118.3(5) . . ?
 C21 C20 C19 119.7(5) . . ?
 C9 C10 C11 135.4(5) . . ?
 C9 C10 C12 118.4(5) . . ?
 C12 C10 C11 106.2(4) . . ?
 C36 C35 C34 118.5(6) . . ?
 C23 C24 C25 118.4(6) . . ?
 C44 C43 C42 117.8(6) . . ?
 C16 C45 C46 111.1(4) . . ?
 C48 C45 C16 112.2(5) . . ?
 C48 C45 C46 107.4(5) . . ?
 C47 C45 C16 107.2(5) . . ?
 C47 C45 C46 109.7(6) . . ?
 C47 C45 C48 109.3(6) . . ?
 C30 C31 C26 120.7(6) . . ?
 C29 C28 C27 118.3(6) . . ?
 C43 C44 C39 121.2(6) . . ?
 C37 C38 C33 121.8(5) . . ?
 C8 C7 C6 120.8(5) . . ?
 C7 C8 C9 122.6(5) . . ?
 C4 C5 C6 120.8(5) . . ?
 F1 C29 C28 118.0(6) . . ?
 F1 C29 C30 119.8(6) . . ?
 C30 C29 C28 122.2(6) . . ?
 F4 C42 C43 118.5(6) . . ?
 C41 C42 F4 118.3(6) . . ?
 C41 C42 C43 123.2(5) . . ?
 C26 C19 C20 114.5(4) . . ?
 C18 C19 C26 111.9(4) . . ?
 C18 C19 C20 110.7(4) . . ?
 C6 C12 C2 123.1(5) . . ?
 C6 C12 C10 123.6(5) . . ?
 C10 C12 C2 113.3(4) . . ?
 F3 C36 C35 118.9(6) . . ?
 F3 C36 C37 118.4(7) . . ?
 C37 C36 C35 122.7(6) . . ?
 C29 C30 C31 119.4(6) . . ?
 C28 C27 C26 121.6(5) . . ?
 C36 C37 C38 117.4(6) . . ?
 C54 C49 N1 118.0(7) . . ?
 C54 C49 C50 123.0(7) . . ?
 C50 C49 N1 118.9(7) . . ?
 C20 C21 C22 120.6(6) . . ?
 C49 C50 C57 121.7(6) . . ?
 C49 C50 C51A 103.5(15) . . ?
 C57 C50 C51A 134.8(14) . . ?
 C51 C50 C49 130.1(17) . . ?
 C51 C50 C57 108.2(17) . . ?
 C23 C22 C21 118.5(6) . . ?
 F2 C23 C22 119.2(6) . . ?
 C24 C23 F2 118.3(7) . . ?
 C24 C23 C22 122.5(6) . . ?
 C54 C55 C56 113.8(8) . . ?
 C51 C52 C53 121.4(19) . . ?
 C50 C57 C58 130.8(13) . . ?
 C5AB C57 C50 112.4(14) . . ?
 C50 C51 C52 112(2) . . ?
 C52 C53 C54 127.5(19) . . ?
 C61 O1 C59A 136(3) . . ?
 C59 O1 C61 114.3(10) . . ?
 O1 C61 C62 99.4(7) . . ?
 O1 C59 C60 107.0(12) . . ?
 C52A C51A C50 128.9(18) . . ?
 C53A C52A C51A 122(2) . . ?
 C54 C53A C52A 109(2) . . ?
 O1 C59A C60A 136(6) . . ?

_olex2_submission_special_instructions  'No special instructions were received'
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 0.964(19)
 2 0.036(19)

#==END