 
data_58
  
_audit_creation_method            'SHELXL-2018/3' 
_shelx_SHELXL_version_number      '2018/3' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety
 'C34 H32 N6 Ni O6' 
_chemical_formula_sum 
 'C34 H32 N6 Ni O6' 
_chemical_formula_weight          679.36 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0181   0.0091 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0311   0.0180 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Ni'  'Ni'  -3.0029   0.5091 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0492   0.0322 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_space_group_crystal_system       triclinic 
_space_group_IT_number            2 
_space_group_name_H-M_alt         'P -1' 
_space_group_name_Hall            '-P 1' 
  
_shelx_space_group_comment 
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
; 
  
loop_ 
 _space_group_symop_operation_xyz 
 'x, y, z' 
 '-x, -y, -z' 
  
_cell_length_a                    9.7097(8) 
_cell_length_b                    11.4404(11) 
_cell_length_c                    15.6275(15) 
_cell_angle_alpha                 99.373(8) 
_cell_angle_beta                  94.280(7) 
_cell_angle_gamma                 104.048(8) 
_cell_volume                      1649.7(3) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     1954 
_cell_measurement_theta_min       4.0300 
_cell_measurement_theta_max       70.6450 
  
_exptl_crystal_description        tablets 
_exptl_crystal_colour             'Light blue' 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.368 
_exptl_crystal_F_000              708 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.243 
_exptl_crystal_size_mid           0.125 
_exptl_crystal_size_min           0.057 
_exptl_absorpt_coefficient_mu     1.297 
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    analytical 
_exptl_absorpt_correction_T_min   0.826 
_exptl_absorpt_correction_T_max   0.938 
_exptl_absorpt_process_details     
; 
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
; 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      1.54184 
_diffrn_radiation_type            CuK\a 
_diffrn_source                    'Enhance Ultra (Cu) X-ray Source' 
_diffrn_measurement_device_type   'Agilent Xcalibur PX Ultra A' 
_diffrn_measurement_method        'omega scans' 
_diffrn_detector_area_resol_mean  10.4115 
_diffrn_reflns_number             9615 
_diffrn_reflns_av_unetI/netI      0.0838 
_diffrn_reflns_av_R_equivalents   0.0557 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        7 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -16 
_diffrn_reflns_limit_l_max        19 
_diffrn_reflns_theta_min          4.055 
_diffrn_reflns_theta_max          73.498 
_diffrn_reflns_theta_full         67.684 
_diffrn_measured_fraction_theta_max   0.944 
_diffrn_measured_fraction_theta_full  0.983 
_diffrn_reflns_Laue_measured_fraction_max    0.944 
_diffrn_reflns_Laue_measured_fraction_full   0.983 
_diffrn_reflns_point_group_measured_fraction_max   0.944 
_diffrn_reflns_point_group_measured_fraction_full  0.983 
_reflns_number_total              6268 
_reflns_number_gt                 3882 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.000 
_reflns_Friedel_fraction_max      . 
_reflns_Friedel_fraction_full     . 
  
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
; 
  
_computing_data_collection        'CrysAlisPro, Rigaku OD' 
_computing_cell_refinement        'CrysAlisPro, Rigaku OD' 
_computing_data_reduction         'CrysAlisPro, Rigaku OD' 
_computing_structure_solution     'SHELXS-2014 (Sheldrick, 2017)' 
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'CIFTAB-2014 (Sheldrick, 2017)' 
_refine_special_details           ? 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.0715P)²] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      ? 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        . 
_refine_ls_number_reflns          6268 
_refine_ls_number_parameters      434 
_refine_ls_number_restraints      15 
_refine_ls_R_factor_all           0.1028 
_refine_ls_R_factor_gt            0.0583 
_refine_ls_wR_factor_ref          0.1724 
_refine_ls_wR_factor_gt           0.1400 
_refine_ls_goodness_of_fit_ref    0.991 
_refine_ls_restrained_S_all       0.991 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 
  
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_site_symmetry_order 
 _atom_site_calc_flag 
 _atom_site_refinement_flags_posn 
 _atom_site_refinement_flags_adp 
 _atom_site_refinement_flags_occupancy 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Ni1 Ni 0.64707(7) 0.50077(6) 0.26133(4) 0.03847(19) Uani 1 1 d . . . . . 
N1 N 1.0462(4) 0.3508(3) 0.4096(3) 0.0590(10) Uani 1 1 d . . . . . 
N2 N 0.8980(3) 0.3116(3) 0.3896(2) 0.0424(8) Uani 1 1 d . . . . . 
C3 C 0.8437(4) 0.3964(3) 0.3524(2) 0.0372(8) Uani 1 1 d . . . . . 
O3 O 0.7108(2) 0.3826(2) 0.33156(17) 0.0385(6) Uani 1 1 d . . . . . 
C4 C 0.9642(4) 0.4904(4) 0.3469(3) 0.0435(9) Uani 1 1 d . . . . . 
C5 C 1.0818(5) 0.4549(4) 0.3831(4) 0.0622(13) Uani 1 1 d . . . . . 
H5A H 1.177880 0.502506 0.387709 0.075 Uiso 1 1 calc R U . . . 
C6 C 0.8263(4) 0.1956(4) 0.4054(3) 0.0436(9) Uani 1 1 d . . . . . 
C7 C 0.8842(5) 0.1502(4) 0.4727(3) 0.0598(12) Uani 1 1 d . . . . . 
H7A H 0.969279 0.197734 0.508301 0.072 Uiso 1 1 calc R U . . . 
C8 C 0.8175(6) 0.0355(5) 0.4874(4) 0.0793(17) Uani 1 1 d . . . . . 
H8A H 0.856398 0.003968 0.533512 0.095 Uiso 1 1 calc R U . . . 
C9 C 0.6942(6) -0.0336(5) 0.4352(4) 0.0785(16) Uani 1 1 d . . . . . 
H9A H 0.648785 -0.113009 0.444808 0.094 Uiso 1 1 calc R U . . . 
C10 C 0.6377(5) 0.0133(4) 0.3693(4) 0.0649(13) Uani 1 1 d . . . . . 
H10A H 0.551417 -0.033408 0.334585 0.078 Uiso 1 1 calc R U . . . 
C11 C 0.7040(4) 0.1270(4) 0.3525(3) 0.0473(10) Uani 1 1 d . . . . . 
H11A H 0.666063 0.157423 0.305494 0.057 Uiso 1 1 calc R U . . . 
C12 C 0.9611(4) 0.5959(4) 0.3105(3) 0.0444(9) Uani 1 1 d . . . . . 
O12 O 0.8494(3) 0.6222(2) 0.28453(17) 0.0412(6) Uani 1 1 d . . . . . 
O13 O 1.0890(3) 0.6678(3) 0.3053(2) 0.0591(8) Uani 1 1 d D . . . . 
C14 C 1.0934(7) 0.7751(7) 0.2667(8) 0.062(2) Uani 0.86(2) 1 d D U P A 1 
H14A H 1.051204 0.832930 0.303556 0.075 Uiso 0.86(2) 1 calc R U P A 1 
H14B H 1.037775 0.751061 0.208002 0.075 Uiso 0.86(2) 1 calc R U P A 1 
C15 C 1.2447(8) 0.8339(10) 0.2600(11) 0.097(4) Uani 0.86(2) 1 d D U P A 1 
H15A H 1.250465 0.906973 0.233966 0.145 Uiso 0.86(2) 1 calc R U P A 1 
H15B H 1.298677 0.857544 0.318440 0.145 Uiso 0.86(2) 1 calc R U P A 1 
H15C H 1.285298 0.775980 0.223241 0.145 Uiso 0.86(2) 1 calc R U P A 1 
C14' C 1.075(4) 0.738(5) 0.237(3) 0.066(10) Uiso 0.14(2) 1 d D U P A 2 
H14C H 1.037408 0.808980 0.259622 0.079 Uiso 0.14(2) 1 calc R U P A 2 
H14D H 1.007082 0.686148 0.186981 0.079 Uiso 0.14(2) 1 calc R U P A 2 
C15' C 1.217(5) 0.781(5) 0.209(4) 0.089(10) Uiso 0.14(2) 1 d D U P A 2 
H15D H 1.210354 0.829155 0.163068 0.134 Uiso 0.14(2) 1 calc R U P A 2 
H15E H 1.283434 0.833061 0.259089 0.134 Uiso 0.14(2) 1 calc R U P A 2 
H15F H 1.253219 0.710675 0.186711 0.134 Uiso 0.14(2) 1 calc R U P A 2 
N21 N 0.6509(4) 0.0957(3) 0.0800(2) 0.0530(9) Uani 1 1 d . . . . . 
N22 N 0.7326(4) 0.2167(3) 0.0936(2) 0.0485(8) Uani 1 1 d . . . . . 
C23 C 0.6647(4) 0.2954(4) 0.1389(3) 0.0427(9) Uani 1 1 d . . . . . 
O23 O 0.7151(3) 0.4125(2) 0.15624(18) 0.0452(6) Uani 1 1 d . . . . . 
C24 C 0.5335(4) 0.2210(4) 0.1540(3) 0.0452(9) Uani 1 1 d . . . . . 
C25 C 0.5339(5) 0.0994(4) 0.1153(3) 0.0472(10) Uani 1 1 d . . . . . 
H25A H 0.457861 0.029117 0.115275 0.057 Uiso 1 1 calc R U . . . 
C26 C 0.8666(5) 0.2476(4) 0.0602(3) 0.0494(10) Uani 1 1 d . . . . . 
C27 C 0.9074(6) 0.1536(5) 0.0072(4) 0.0757(16) Uani 1 1 d . . . . . 
H27A H 0.846258 0.072884 -0.006882 0.091 Uiso 1 1 calc R U . . . 
C28 C 1.0406(7) 0.1816(6) -0.0245(4) 0.0874(18) Uani 1 1 d . . . . . 
H28A H 1.071626 0.118177 -0.058405 0.105 Uiso 1 1 calc R U . . . 
C29 C 1.1260(6) 0.2982(6) -0.0075(4) 0.0824(17) Uani 1 1 d . . . . . 
H29A H 1.214905 0.316888 -0.030555 0.099 Uiso 1 1 calc R U . . . 
C30 C 1.0826(6) 0.3864(6) 0.0422(5) 0.094(2) Uani 1 1 d . . . . . 
H30A H 1.141571 0.467986 0.053419 0.113 Uiso 1 1 calc R U . . . 
C31 C 0.9540(6) 0.3619(5) 0.0777(4) 0.0759(16) Uani 1 1 d . . . . . 
H31A H 0.927798 0.425776 0.114394 0.091 Uiso 1 1 calc R U . . . 
C32 C 0.4288(4) 0.2664(4) 0.1966(3) 0.0461(9) Uani 1 1 d . . . . . 
O32 O 0.4446(3) 0.3742(2) 0.23242(19) 0.0455(6) Uani 1 1 d . . . . . 
O33 O 0.3048(3) 0.1788(3) 0.1944(2) 0.0536(7) Uani 1 1 d . . . . . 
C34 C 0.1873(5) 0.2206(5) 0.2281(3) 0.0643(13) Uani 1 1 d . . . . . 
H34A H 0.155067 0.272368 0.189968 0.077 Uiso 1 1 calc R U . . . 
H34B H 0.218353 0.270497 0.287434 0.077 Uiso 1 1 calc R U . . . 
C35 C 0.0686(6) 0.1132(6) 0.2310(5) 0.108(3) Uani 1 1 d . . . . . 
H35A H 0.048693 0.057346 0.174317 0.162 Uiso 1 1 calc R U . . . 
H35B H -0.016971 0.140411 0.244161 0.162 Uiso 1 1 calc R U . . . 
H35C H 0.095343 0.070380 0.276541 0.162 Uiso 1 1 calc R U . . . 
N40 N 0.5842(3) 0.6174(3) 0.1859(2) 0.0390(7) Uani 1 1 d . . . . . 
C41 C 0.4877(5) 0.5743(4) 0.1153(3) 0.0473(9) Uani 1 1 d . . . . . 
H41A H 0.441469 0.489101 0.102592 0.057 Uiso 1 1 calc R U . . . 
C42 C 0.4514(5) 0.6480(4) 0.0593(3) 0.0553(11) Uani 1 1 d . . . . . 
H42A H 0.382329 0.613992 0.009596 0.066 Uiso 1 1 calc R U . . . 
C43 C 0.5182(5) 0.7717(4) 0.0781(3) 0.0562(11) Uani 1 1 d . . . . . 
H43A H 0.496661 0.824502 0.040916 0.067 Uiso 1 1 calc R U . . . 
C44 C 0.6166(5) 0.8178(4) 0.1512(3) 0.0520(10) Uani 1 1 d . . . . . 
H44A H 0.663511 0.902824 0.165606 0.062 Uiso 1 1 calc R U . . . 
C45 C 0.6461(4) 0.7379(4) 0.2033(3) 0.0462(9) Uani 1 1 d . . . . . 
H45A H 0.713530 0.770347 0.253976 0.055 Uiso 1 1 calc R U . . . 
N50 N 0.5848(3) 0.5905(3) 0.3720(2) 0.0361(7) Uani 1 1 d . . . . . 
C51 C 0.4614(4) 0.6243(3) 0.3717(3) 0.0428(9) Uani 1 1 d . . . . . 
H51A H 0.402080 0.610007 0.317858 0.051 Uiso 1 1 calc R U . . . 
C52 C 0.4178(4) 0.6790(4) 0.4467(3) 0.0480(10) Uani 1 1 d . . . . . 
H52A H 0.331052 0.703527 0.444004 0.058 Uiso 1 1 calc R U . . . 
C53 C 0.5010(4) 0.6975(4) 0.5251(3) 0.0497(10) Uani 1 1 d . . . . . 
H53A H 0.471711 0.732565 0.577775 0.060 Uiso 1 1 calc R U . . . 
C54 C 0.6278(5) 0.6640(4) 0.5254(3) 0.0494(10) Uani 1 1 d . . . . . 
H54A H 0.688302 0.676381 0.578518 0.059 Uiso 1 1 calc R U . . . 
C55 C 0.6662(4) 0.6123(4) 0.4479(3) 0.0432(9) Uani 1 1 d . . . . . 
H55A H 0.755122 0.591389 0.448777 0.052 Uiso 1 1 calc R U . . . 
  
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Ni1 O23 2.025(3) . ? 
Ni1 O3 2.050(2) . ? 
Ni1 N50 2.071(3) . ? 
Ni1 O12 2.080(3) . ? 
Ni1 N40 2.084(3) . ? 
Ni1 O32 2.107(3) . ? 
N1 C5 1.300(6) . ? 
N1 N2 1.393(4) . ? 
N2 C3 1.394(4) . ? 
N2 C6 1.412(5) . ? 
C3 O3 1.272(4) . ? 
C3 C4 1.402(5) . ? 
C4 C5 1.412(6) . ? 
C4 C12 1.421(5) . ? 
C6 C11 1.378(6) . ? 
C6 C7 1.386(6) . ? 
C7 C8 1.379(7) . ? 
C8 C9 1.381(8) . ? 
C9 C10 1.374(7) . ? 
C10 C11 1.380(6) . ? 
C12 O12 1.250(5) . ? 
C12 O13 1.330(5) . ? 
O13 C14 1.446(6) . ? 
O13 C14' 1.454(19) . ? 
C14 C15 1.480(7) . ? 
C14' C15' 1.478(19) . ? 
N21 C25 1.307(5) . ? 
N21 N22 1.391(5) . ? 
N22 C23 1.376(5) . ? 
N22 C26 1.424(5) . ? 
C23 O23 1.285(5) . ? 
C23 C24 1.410(6) . ? 
C24 C32 1.412(6) . ? 
C24 C25 1.424(5) . ? 
C26 C31 1.348(7) . ? 
C26 C27 1.402(6) . ? 
C27 C28 1.402(7) . ? 
C28 C29 1.361(8) . ? 
C29 C30 1.341(8) . ? 
C30 C31 1.389(7) . ? 
C32 O32 1.236(5) . ? 
C32 O33 1.361(5) . ? 
O33 C34 1.442(5) . ? 
C34 C35 1.476(7) . ? 
N40 C41 1.336(5) . ? 
N40 C45 1.337(5) . ? 
C41 C42 1.392(6) . ? 
C42 C43 1.379(6) . ? 
C43 C44 1.376(6) . ? 
C44 C45 1.384(5) . ? 
N50 C55 1.327(5) . ? 
N50 C51 1.346(5) . ? 
C51 C52 1.382(6) . ? 
C52 C53 1.372(6) . ? 
C53 C54 1.376(6) . ? 
C54 C55 1.377(6) . ? 
  
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 
O23 Ni1 O3 87.50(11) . . ? 
O23 Ni1 N50 177.60(12) . . ? 
O3 Ni1 N50 90.65(11) . . ? 
O23 Ni1 O12 87.09(11) . . ? 
O3 Ni1 O12 92.35(10) . . ? 
N50 Ni1 O12 91.46(11) . . ? 
O23 Ni1 N40 90.45(11) . . ? 
O3 Ni1 N40 177.94(12) . . ? 
N50 Ni1 N40 91.41(12) . . ? 
O12 Ni1 N40 87.70(11) . . ? 
O23 Ni1 O32 90.33(11) . . ? 
O3 Ni1 O32 87.88(10) . . ? 
N50 Ni1 O32 91.12(11) . . ? 
O12 Ni1 O32 177.41(11) . . ? 
N40 Ni1 O32 91.98(12) . . ? 
C5 N1 N2 104.6(3) . . ? 
N1 N2 C3 111.7(3) . . ? 
N1 N2 C6 118.6(3) . . ? 
C3 N2 C6 129.6(3) . . ? 
O3 C3 N2 123.1(3) . . ? 
O3 C3 C4 132.1(3) . . ? 
N2 C3 C4 104.8(3) . . ? 
C3 O3 Ni1 119.0(2) . . ? 
C3 C4 C5 105.3(4) . . ? 
C3 C4 C12 125.0(3) . . ? 
C5 C4 C12 129.7(4) . . ? 
N1 C5 C4 113.6(4) . . ? 
C11 C6 C7 120.9(4) . . ? 
C11 C6 N2 120.3(4) . . ? 
C7 C6 N2 118.8(4) . . ? 
C8 C7 C6 119.5(5) . . ? 
C7 C8 C9 120.1(5) . . ? 
C10 C9 C8 119.6(5) . . ? 
C9 C10 C11 121.3(5) . . ? 
C6 C11 C10 118.7(4) . . ? 
O12 C12 O13 120.8(4) . . ? 
O12 C12 C4 124.5(4) . . ? 
O13 C12 C4 114.7(3) . . ? 
C12 O12 Ni1 124.5(3) . . ? 
C12 O13 C14 117.4(4) . . ? 
C12 O13 C14' 108.5(17) . . ? 
O13 C14 C15 107.9(4) . . ? 
O13 C14' C15' 108.0(18) . . ? 
C25 N21 N22 105.7(3) . . ? 
C23 N22 N21 111.4(3) . . ? 
C23 N22 C26 127.6(4) . . ? 
N21 N22 C26 121.0(3) . . ? 
O23 C23 N22 123.5(4) . . ? 
O23 C23 C24 130.7(4) . . ? 
N22 C23 C24 105.7(3) . . ? 
C23 O23 Ni1 115.5(2) . . ? 
C23 C24 C32 124.0(4) . . ? 
C23 C24 C25 105.0(3) . . ? 
C32 C24 C25 130.9(4) . . ? 
N21 C25 C24 112.1(4) . . ? 
C31 C26 C27 119.6(4) . . ? 
C31 C26 N22 122.8(4) . . ? 
C27 C26 N22 117.6(4) . . ? 
C26 C27 C28 118.5(5) . . ? 
C29 C28 C27 121.0(5) . . ? 
C30 C29 C28 119.0(5) . . ? 
C29 C30 C31 122.0(6) . . ? 
C26 C31 C30 120.0(5) . . ? 
O32 C32 O33 122.1(4) . . ? 
O32 C32 C24 124.8(4) . . ? 
O33 C32 C24 113.1(4) . . ? 
C32 O32 Ni1 122.2(3) . . ? 
C32 O33 C34 116.4(3) . . ? 
O33 C34 C35 109.1(4) . . ? 
C41 N40 C45 117.3(3) . . ? 
C41 N40 Ni1 121.6(3) . . ? 
C45 N40 Ni1 121.0(3) . . ? 
N40 C41 C42 123.3(4) . . ? 
C43 C42 C41 118.3(4) . . ? 
C44 C43 C42 119.2(4) . . ? 
C43 C44 C45 118.7(4) . . ? 
N40 C45 C44 123.2(4) . . ? 
C55 N50 C51 117.5(3) . . ? 
C55 N50 Ni1 119.5(2) . . ? 
C51 N50 Ni1 122.9(3) . . ? 
N50 C51 C52 122.4(4) . . ? 
C53 C52 C51 119.3(4) . . ? 
C52 C53 C54 118.3(4) . . ? 
C53 C54 C55 119.3(4) . . ? 
N50 C55 C54 123.1(3) . . ? 
  
_refine_diff_density_max    0.677 
_refine_diff_density_min   -0.466 
_refine_diff_density_rms    0.067 
  
  
  
#===END

