# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 2069715'
loop_
_audit_author_name
_audit_author_address
"Alexander Smol'yakov"
;Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2021-03-11 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;
_audit_creation_date             2021-03-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H37 N3 Ni O3'
_chemical_formula_sum            'C34 H37 N3 Ni O3'
_chemical_formula_weight         594.37
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.746(2)
_cell_length_b                   12.121(2)
_cell_length_c                   20.783(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2958.9(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3789
_cell_measurement_temperature    120
_cell_measurement_theta_max      23.99
_cell_measurement_theta_min      2.414
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1117 before and 0.0824 after correction. The Ratio of minimum to maximum transmission is 0.7673. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1006
_diffrn_reflns_av_unetI/netI     0.0768
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29023
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.945
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.776
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4729
_reflns_number_total             5822
_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       ?
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 
;
 Flack x determined using 1784 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5822
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.020
_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)+(0.0429P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1030
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C4(H4), C24(H24)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B),
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19),
 C20(H20), C21(H21), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.36973(5) 0.65022(5) 0.61449(3) 0.01897(16) Uani 1 1 d . . . . .
O1 O 0.3438(3) 0.6384(3) 0.70294(14) 0.0236(8) Uani 1 1 d . . . . .
O2 O 0.4284(3) 0.5764(3) 0.79345(15) 0.0270(8) Uani 1 1 d . . . . .
O3 O 0.3489(3) 0.7700(3) 0.43933(15) 0.0296(9) Uani 1 1 d . . . . .
N1 N 0.4980(3) 0.5664(3) 0.62866(17) 0.0185(9) Uani 1 1 d . . . . .
N2 N 0.3901(3) 0.6540(3) 0.52619(17) 0.0185(8) Uani 1 1 d . . . . .
N3 N 0.2404(3) 0.7481(3) 0.60297(18) 0.0212(9) Uani 1 1 d . . . . .
C1 C 0.4301(4) 0.5985(4) 0.7359(2) 0.0213(11) Uani 1 1 d . . . . .
C2 C 0.5384(4) 0.5831(4) 0.6957(2) 0.0190(10) Uani 1 1 d . . . . .
H2 H 0.5820 0.5191 0.7106 0.023 Uiso 1 1 calc R . . . .
C3 C 0.6114(4) 0.6885(4) 0.6980(2) 0.0214(11) Uani 1 1 d . . . . .
H3A H 0.5637 0.7516 0.6881 0.026 Uiso 1 1 calc R . . . .
H3B H 0.6701 0.6839 0.6653 0.026 Uiso 1 1 calc R . . . .
C4 C 0.6678(4) 0.7065(4) 0.7641(2) 0.0252(12) Uani 1 1 d . . . . .
H4 H 0.6169 0.6756 0.7968 0.030 Uiso 1 1 calc R . . . .
C5 C 0.7826(4) 0.6452(5) 0.7692(2) 0.0305(12) Uani 1 1 d . . . . .
H5A H 0.8049 0.6411 0.8140 0.037 Uiso 1 1 calc R . . . .
H5B H 0.7730 0.5703 0.7536 0.037 Uiso 1 1 calc R . . . .
C6 C 0.8781(5) 0.7014(5) 0.7307(2) 0.0343(13) Uani 1 1 d . . . . .
H6A H 0.9499 0.6651 0.7400 0.041 Uiso 1 1 calc R . . . .
H6B H 0.8630 0.6931 0.6851 0.041 Uiso 1 1 calc R . . . .
C7 C 0.8882(5) 0.8237(5) 0.7468(3) 0.0352(14) Uani 1 1 d . . . . .
H7A H 0.9129 0.8320 0.7910 0.042 Uiso 1 1 calc R . . . .
H7B H 0.9452 0.8572 0.7192 0.042 Uiso 1 1 calc R . . . .
C8 C 0.7748(4) 0.8827(5) 0.7375(3) 0.0315(13) Uani 1 1 d . . . . .
H8A H 0.7527 0.8794 0.6926 0.038 Uiso 1 1 calc R . . . .
H8B H 0.7827 0.9597 0.7494 0.038 Uiso 1 1 calc R . . . .
C9 C 0.6826(4) 0.8287(4) 0.7790(2) 0.0303(13) Uani 1 1 d . . . . .
H9A H 0.7025 0.8371 0.8240 0.036 Uiso 1 1 calc R . . . .
H9B H 0.6108 0.8663 0.7719 0.036 Uiso 1 1 calc R . . . .
C10 C 0.5521(4) 0.5026(4) 0.5892(2) 0.0197(11) Uani 1 1 d . . . . .
C11 C 0.6551(3) 0.4392(4) 0.6118(2) 0.0179(10) Uani 1 1 d . . . . .
C12 C 0.7633(4) 0.4826(4) 0.6039(2) 0.0246(12) Uani 1 1 d . . . . .
H12 H 0.7729 0.5507 0.5840 0.030 Uiso 1 1 calc R . . . .
C13 C 0.8578(4) 0.4240(4) 0.6257(2) 0.0299(12) Uani 1 1 d . . . . .
H13 H 0.9306 0.4529 0.6205 0.036 Uiso 1 1 calc R . . . .
C14 C 0.8430(4) 0.3231(4) 0.6551(2) 0.0263(12) Uani 1 1 d . . . . .
H14 H 0.9061 0.2841 0.6696 0.032 Uiso 1 1 calc R . . . .
C15 C 0.7353(4) 0.2790(4) 0.6633(2) 0.0240(11) Uani 1 1 d . . . . .
H15 H 0.7262 0.2110 0.6832 0.029 Uiso 1 1 calc R . . . .
C16 C 0.6403(4) 0.3372(4) 0.6414(2) 0.0217(10) Uani 1 1 d . . . . .
H16 H 0.5677 0.3080 0.6465 0.026 Uiso 1 1 calc R . . . .
C17 C 0.5166(4) 0.4924(4) 0.5216(2) 0.0186(10) Uani 1 1 d . . . . .
C18 C 0.5589(4) 0.4024(4) 0.4868(2) 0.0220(11) Uani 1 1 d . . . . .
H18 H 0.6085 0.3536 0.5069 0.026 Uiso 1 1 calc R . . . .
C19 C 0.5291(4) 0.3839(4) 0.4233(2) 0.0248(11) Uani 1 1 d . . . . .
H19 H 0.5560 0.3225 0.4012 0.030 Uiso 1 1 calc R . . . .
C20 C 0.4577(4) 0.4599(4) 0.3934(2) 0.0268(11) Uani 1 1 d . . . . .
H20 H 0.4375 0.4488 0.3507 0.032 Uiso 1 1 calc R . . . .
C21 C 0.4163(4) 0.5505(4) 0.4252(2) 0.0234(11) Uani 1 1 d . . . . .
H21 H 0.3711 0.6010 0.4032 0.028 Uiso 1 1 calc R . . . .
C22 C 0.4415(4) 0.5682(4) 0.4912(2) 0.0185(10) Uani 1 1 d . . . . .
C23 C 0.3378(4) 0.7408(4) 0.4960(2) 0.0235(11) Uani 1 1 d . . . . .
C24 C 0.2618(4) 0.8082(4) 0.5408(2) 0.0228(11) Uani 1 1 d . . . . .
H24 H 0.1886 0.8204 0.5194 0.027 Uiso 1 1 calc R . . . .
C25 C 0.3125(5) 0.9208(4) 0.5588(3) 0.0287(12) Uani 1 1 d . . . . .
H25A H 0.2597 0.9800 0.5490 0.034 Uiso 1 1 calc R . . . .
H25B H 0.3833 0.9339 0.5360 0.034 Uiso 1 1 calc R . . . .
C26 C 0.3332(5) 0.9122(4) 0.6317(2) 0.0307(13) Uani 1 1 d . . . . .
H26A H 0.4068 0.8797 0.6411 0.037 Uiso 1 1 calc R . . . .
H26B H 0.3281 0.9838 0.6524 0.037 Uiso 1 1 calc R . . . .
C27 C 0.2373(4) 0.8376(4) 0.6522(2) 0.0294(12) Uani 1 1 d . . . . .
H27A H 0.2502 0.8084 0.6951 0.035 Uiso 1 1 calc R . . . .
H27B H 0.1649 0.8762 0.6515 0.035 Uiso 1 1 calc R . . . .
C28 C 0.1305(4) 0.6844(4) 0.6023(2) 0.0271(11) Uani 1 1 d . . . . .
H28A H 0.0693 0.7328 0.5887 0.033 Uiso 1 1 calc R . . . .
H28B H 0.1136 0.6593 0.6456 0.033 Uiso 1 1 calc R . . . .
C29 C 0.1356(4) 0.5864(4) 0.5580(2) 0.0255(11) Uani 1 1 d . . . . .
C30 C 0.1066(4) 0.5958(5) 0.4929(2) 0.0314(13) Uani 1 1 d . . . . .
H30 H 0.0783 0.6621 0.4771 0.038 Uiso 1 1 calc R . . . .
C31 C 0.1199(5) 0.5059(5) 0.4518(3) 0.0396(15) Uani 1 1 d . . . . .
H31 H 0.1003 0.5122 0.4086 0.047 Uiso 1 1 calc R . . . .
C32 C 0.1623(5) 0.4072(5) 0.4751(3) 0.0427(16) Uani 1 1 d . . . . .
H32 H 0.1725 0.3478 0.4474 0.051 Uiso 1 1 calc R . . . .
C33 C 0.1896(5) 0.3968(5) 0.5398(3) 0.0399(15) Uani 1 1 d . . . . .
H33 H 0.2174 0.3303 0.5557 0.048 Uiso 1 1 calc R . . . .
C34 C 0.1753(4) 0.4861(4) 0.5806(3) 0.0298(13) Uani 1 1 d . . . . .
H34 H 0.1928 0.4786 0.6240 0.036 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 1.869(3) . ?
Ni1 N1 1.841(4) . ?
Ni1 N2 1.851(4) . ?
Ni1 N3 1.942(4) . ?
O1 C1 1.315(6) . ?
O2 C1 1.226(6) . ?
O3 C23 1.237(5) . ?
N1 C2 1.485(5) . ?
N1 C10 1.294(6) . ?
N2 C22 1.406(6) . ?
N2 C23 1.369(6) . ?
N3 C24 1.503(6) . ?
N3 C27 1.492(6) . ?
N3 C28 1.504(6) . ?
C1 C2 1.534(6) . ?
C2 H2 0.9800 . ?
C2 C3 1.538(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.540(6) . ?
C4 H4 0.9800 . ?
C4 C5 1.544(7) . ?
C4 C9 1.522(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.537(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.524(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.524(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.532(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.508(6) . ?
C10 C17 1.472(6) . ?
C11 C12 1.386(6) . ?
C11 C16 1.392(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.394(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.378(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.395(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.400(7) . ?
C17 C22 1.421(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.383(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.391(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.371(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.420(7) . ?
C23 C24 1.527(7) . ?
C24 H24 0.9800 . ?
C24 C25 1.536(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.539(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.507(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.505(7) . ?
C29 C30 1.399(7) . ?
C29 C34 1.384(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.393(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.383(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.388(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.384(8) . ?
C34 H34 0.9300 . ?

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
O1 Ni1 N3 92.34(15) . . ?
N1 Ni1 O1 86.19(15) . . ?
N1 Ni1 N2 93.83(16) . . ?
N1 Ni1 N3 175.51(17) . . ?
N2 Ni1 O1 176.42(17) . . ?
N2 Ni1 N3 87.90(16) . . ?
C1 O1 Ni1 114.5(3) . . ?
C2 N1 Ni1 109.7(3) . . ?
C10 N1 Ni1 129.1(3) . . ?
C10 N1 C2 121.2(4) . . ?
C22 N2 Ni1 123.3(3) . . ?
C23 N2 Ni1 114.5(3) . . ?
C23 N2 C22 121.6(4) . . ?
C24 N3 Ni1 105.7(3) . . ?
C24 N3 C28 112.6(4) . . ?
C27 N3 Ni1 112.3(3) . . ?
C27 N3 C24 104.0(4) . . ?
C27 N3 C28 111.0(4) . . ?
C28 N3 Ni1 111.0(3) . . ?
O1 C1 C2 113.6(4) . . ?
O2 C1 O1 125.1(5) . . ?
O2 C1 C2 121.3(4) . . ?
N1 C2 C1 105.2(4) . . ?
N1 C2 H2 110.9 . . ?
N1 C2 C3 108.7(4) . . ?
C1 C2 H2 110.9 . . ?
C1 C2 C3 110.1(4) . . ?
C3 C2 H2 110.9 . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
C2 C3 C4 112.7(4) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C3 C4 H4 107.5 . . ?
C3 C4 C5 111.6(4) . . ?
C5 C4 H4 107.5 . . ?
C9 C4 C3 111.7(4) . . ?
C9 C4 H4 107.5 . . ?
C9 C4 C5 110.8(4) . . ?
C4 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 C4 112.9(4) . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C7 C6 C5 112.0(5) . . ?
C7 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 C6 111.2(5) . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
C7 C8 C9 110.2(4) . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C4 C9 C8 112.4(4) . . ?
C4 C9 H9A 109.1 . . ?
C4 C9 H9B 109.1 . . ?
C8 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
N1 C10 C11 120.1(4) . . ?
N1 C10 C17 121.1(4) . . ?
C17 C10 C11 118.8(4) . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 C16 120.3(4) . . ?
C16 C11 C10 119.4(4) . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.9(4) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.7(5) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(5) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.7(4) . . ?
C16 C15 H15 120.1 . . ?
C11 C16 C15 119.5(4) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C18 C17 C10 117.3(4) . . ?
C18 C17 C22 119.7(4) . . ?
C22 C17 C10 123.0(4) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 121.9(5) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 H19 121.0 . . ?
C18 C19 C20 118.1(5) . . ?
C20 C19 H19 121.0 . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 122.0(5) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.8(5) . . ?
C22 C21 H21 119.6 . . ?
N2 C22 C17 121.1(4) . . ?
N2 C22 C21 121.4(4) . . ?
C21 C22 C17 117.4(4) . . ?
O3 C23 N2 127.6(4) . . ?
O3 C23 C24 119.2(4) . . ?
N2 C23 C24 113.2(4) . . ?
N3 C24 C23 111.3(4) . . ?
N3 C24 H24 108.5 . . ?
N3 C24 C25 106.7(4) . . ?
C23 C24 H24 108.5 . . ?
C23 C24 C25 113.4(4) . . ?
C25 C24 H24 108.5 . . ?
C24 C25 H25A 111.0 . . ?
C24 C25 H25B 111.0 . . ?
C24 C25 C26 103.9(4) . . ?
H25A C25 H25B 109.0 . . ?
C26 C25 H25A 111.0 . . ?
C26 C25 H25B 111.0 . . ?
C25 C26 H26A 111.4 . . ?
C25 C26 H26B 111.4 . . ?
H26A C26 H26B 109.3 . . ?
C27 C26 C25 101.6(4) . . ?
C27 C26 H26A 111.4 . . ?
C27 C26 H26B 111.4 . . ?
N3 C27 C26 102.9(4) . . ?
N3 C27 H27A 111.2 . . ?
N3 C27 H27B 111.2 . . ?
C26 C27 H27A 111.2 . . ?
C26 C27 H27B 111.2 . . ?
H27A C27 H27B 109.1 . . ?
N3 C28 H28A 109.2 . . ?
N3 C28 H28B 109.2 . . ?
N3 C28 C29 112.1(4) . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
C30 C29 C28 121.2(5) . . ?
C34 C29 C28 119.9(4) . . ?
C34 C29 C30 118.8(5) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.1(5) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.1(5) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.1(6) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.5(6) . . ?
C34 C33 H33 120.2 . . ?
C29 C34 C33 121.4(5) . . ?
C29 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2069716'
loop_
_audit_author_name
_audit_author_address
"Alexander Smol'yakov"
;Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2021-03-11 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;
_audit_creation_date             2021-03-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H33 N3 Ni O3'
_chemical_formula_sum            'C31 H33 N3 Ni O3'
_chemical_formula_weight         554.31
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.1084(4)
_cell_length_b                   12.8143(5)
_cell_length_c                   21.4068(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2772.87(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.45
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0839 before and 0.0547 after correction. The Ratio of minimum to maximum transmission is 0.8414. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            50870
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.489
_diffrn_reflns_theta_min         1.852
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.793
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                7907
_reflns_number_total             8450
_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       ?
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 3355 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         8450
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0280
_refine_ls_restrained_S_all      1.033
_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)+(0.0391P)²+0.6395P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0730
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C4(H4), C21(H21)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16), C17(H17),
 C18(H18), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
2.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.50641(2) 0.75172(2) 0.36258(2) 0.01756(6) Uani 1 1 d . . . . .
O1 O 0.55076(15) 0.76025(11) 0.44696(6) 0.0257(3) Uani 1 1 d . . . . .
O2 O 0.52213(17) 0.67766(11) 0.53797(6) 0.0278(3) Uani 1 1 d . . . . .
O3 O 0.56040(16) 0.78745(14) 0.18293(7) 0.0313(3) Uani 1 1 d . . . . .
N1 N 0.39334(15) 0.64512(12) 0.38496(7) 0.0165(3) Uani 1 1 d . . . . .
N2 N 0.46098(13) 0.74809(13) 0.27860(6) 0.0163(2) Uani 1 1 d . . . . .
N3 N 0.62672(16) 0.86511(13) 0.34249(7) 0.0221(3) Uani 1 1 d . . . . .
C1 C 0.5062(2) 0.68443(13) 0.48149(8) 0.0213(3) Uani 1 1 d . . . . .
C2 C 0.43381(18) 0.59906(14) 0.44532(8) 0.0179(3) Uani 1 1 d . . . . .
H2 H 0.3562 0.5750 0.4687 0.021 Uiso 1 1 calc R . . . .
C3 C 0.52751(18) 0.50699(14) 0.43134(8) 0.0196(3) Uani 1 1 d . . . . .
H3A H 0.4802 0.4567 0.4059 0.024 Uiso 1 1 calc R . . . .
H3B H 0.6010 0.5329 0.4067 0.024 Uiso 1 1 calc R . . . .
C4 C 0.5835(2) 0.45019(16) 0.48843(9) 0.0240(4) Uani 1 1 d . . . . .
H4 H 0.6399 0.4988 0.5117 0.029 Uiso 1 1 calc R . . . .
C5 C 0.6691(2) 0.3590(2) 0.46550(11) 0.0342(5) Uani 1 1 d . . . . .
H5A H 0.6136 0.3072 0.4464 0.051 Uiso 1 1 calc GR . . . .
H5B H 0.7151 0.3287 0.5003 0.051 Uiso 1 1 calc GR . . . .
H5C H 0.7321 0.3841 0.4355 0.051 Uiso 1 1 calc GR . . . .
C6 C 0.4757(3) 0.41059(18) 0.53183(11) 0.0359(5) Uani 1 1 d . . . . .
H6A H 0.4298 0.4688 0.5499 0.054 Uiso 1 1 calc GR . . . .
H6B H 0.5148 0.3694 0.5644 0.054 Uiso 1 1 calc GR . . . .
H6C H 0.4145 0.3685 0.5086 0.054 Uiso 1 1 calc GR . . . .
C7 C 0.28800(17) 0.61259(13) 0.35592(8) 0.0159(3) Uani 1 1 d . . . . .
C8 C 0.19619(17) 0.53751(14) 0.38768(8) 0.0162(3) Uani 1 1 d . . . . .
C9 C 0.0978(2) 0.57658(16) 0.42689(9) 0.0227(4) Uani 1 1 d . . . . .
H9 H 0.0880 0.6482 0.4323 0.027 Uiso 1 1 calc R . . . .
C10 C 0.0142(2) 0.50708(18) 0.45783(10) 0.0306(4) Uani 1 1 d . . . . .
H10 H -0.0520 0.5327 0.4838 0.037 Uiso 1 1 calc R . . . .
C11 C 0.0287(2) 0.39995(19) 0.45018(11) 0.0330(5) Uani 1 1 d . . . . .
H11 H -0.0267 0.3541 0.4714 0.040 Uiso 1 1 calc R . . . .
C12 C 0.1263(2) 0.36194(17) 0.41083(10) 0.0291(4) Uani 1 1 d . . . . .
H12 H 0.1357 0.2903 0.4054 0.035 Uiso 1 1 calc R . . . .
C13 C 0.21024(19) 0.42995(15) 0.37939(9) 0.0215(3) Uani 1 1 d . . . . .
H13 H 0.2754 0.4040 0.3530 0.026 Uiso 1 1 calc R . . . .
C14 C 0.25455(17) 0.64920(14) 0.29304(8) 0.0158(3) Uani 1 1 d . . . . .
C15 C 0.13023(18) 0.61868(15) 0.26842(9) 0.0214(4) Uani 1 1 d . . . . .
H15 H 0.0745 0.5779 0.2929 0.026 Uiso 1 1 calc R . . . .
C16 C 0.0893(2) 0.64748(18) 0.20951(9) 0.0264(4) Uani 1 1 d . . . . .
H16 H 0.0070 0.6269 0.1945 0.032 Uiso 1 1 calc R . . . .
C17 C 0.1734(2) 0.70795(17) 0.17298(9) 0.0247(4) Uani 1 1 d . . . . .
H17 H 0.1468 0.7279 0.1331 0.030 Uiso 1 1 calc R . . . .
C18 C 0.29572(17) 0.73873(15) 0.19495(8) 0.0202(3) Uani 1 1 d . . . . .
H18 H 0.3502 0.7787 0.1694 0.024 Uiso 1 1 calc R . . . .
C19 C 0.34028(17) 0.71113(13) 0.25529(8) 0.0154(3) Uani 1 1 d . . . . .
C20 C 0.55358(19) 0.79213(15) 0.24005(9) 0.0209(3) Uani 1 1 d . . . . .
C21 C 0.66187(19) 0.84975(16) 0.27516(9) 0.0223(4) Uani 1 1 d . . . . .
H21 H 0.6756 0.9181 0.2557 0.027 Uiso 1 1 calc R . . . .
C22 C 0.7946(2) 0.7886(2) 0.27463(11) 0.0326(5) Uani 1 1 d . . . . .
H22A H 0.7852 0.7230 0.2524 0.039 Uiso 1 1 calc R . . . .
H22B H 0.8639 0.8293 0.2550 0.039 Uiso 1 1 calc R . . . .
C23 C 0.8261(2) 0.7694(2) 0.34395(11) 0.0357(5) Uani 1 1 d . . . . .
H23A H 0.7910 0.7029 0.3579 0.043 Uiso 1 1 calc R . . . .
H23B H 0.9206 0.7711 0.3515 0.043 Uiso 1 1 calc R . . . .
C24 C 0.7572(2) 0.85930(19) 0.37598(10) 0.0308(5) Uani 1 1 d . . . . .
H24A H 0.7448 0.8453 0.4201 0.037 Uiso 1 1 calc R . . . .
H24B H 0.8068 0.9236 0.3712 0.037 Uiso 1 1 calc R . . . .
C25 C 0.5608(2) 0.96792(16) 0.35485(10) 0.0293(4) Uani 1 1 d . . . . .
H25A H 0.6127 1.0232 0.3359 0.035 Uiso 1 1 calc R . . . .
H25B H 0.5585 0.9802 0.3995 0.035 Uiso 1 1 calc R . . . .
C26 C 0.4214(2) 0.97223(15) 0.32941(10) 0.0268(4) Uani 1 1 d . . . . .
C27 C 0.3962(2) 1.00502(16) 0.26841(11) 0.0308(4) Uani 1 1 d . . . . .
H27 H 0.4645 1.0327 0.2444 0.037 Uiso 1 1 calc R . . . .
C28 C 0.2698(3) 0.99664(18) 0.24318(11) 0.0359(5) Uani 1 1 d . . . . .
H28 H 0.2543 1.0173 0.2022 0.043 Uiso 1 1 calc R . . . .
C29 C 0.1668(2) 0.95766(19) 0.27900(12) 0.0357(5) Uani 1 1 d . . . . .
H29 H 0.0828 0.9509 0.2618 0.043 Uiso 1 1 calc R . . . .
C30 C 0.1894(2) 0.92867(18) 0.34083(12) 0.0337(5) Uani 1 1 d . . . . .
H30 H 0.1200 0.9046 0.3654 0.040 Uiso 1 1 calc R . . . .
C31 C 0.3158(2) 0.93596(16) 0.36541(10) 0.0303(4) Uani 1 1 d . . . . .
H31 H 0.3306 0.9163 0.4067 0.036 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 1.8644(13) . ?
Ni1 N1 1.8444(15) . ?
Ni1 N2 1.8559(13) . ?
Ni1 N3 1.9430(16) . ?
O1 C1 1.301(2) . ?
O2 C1 1.223(2) . ?
O3 C20 1.226(2) . ?
N1 C2 1.478(2) . ?
N1 C7 1.302(2) . ?
N2 C19 1.401(2) . ?
N2 C20 1.370(2) . ?
N3 C21 1.497(2) . ?
N3 C24 1.503(3) . ?
N3 C25 1.500(3) . ?
C1 C2 1.527(2) . ?
C2 C3 1.542(3) . ?
C3 C4 1.531(3) . ?
C4 C5 1.534(3) . ?
C4 C6 1.519(3) . ?
C7 C8 1.500(2) . ?
C7 C14 1.465(2) . ?
C8 C9 1.394(2) . ?
C8 C13 1.397(3) . ?
C9 C10 1.395(3) . ?
C10 C11 1.390(3) . ?
C11 C12 1.386(3) . ?
C12 C13 1.390(3) . ?
C14 C15 1.418(2) . ?
C14 C19 1.426(2) . ?
C15 C16 1.378(3) . ?
C16 C17 1.391(3) . ?
C17 C18 1.380(3) . ?
C18 C19 1.413(2) . ?
C20 C21 1.519(3) . ?
C21 C22 1.554(3) . ?
C22 C23 1.537(3) . ?
C23 C24 1.510(4) . ?
C25 C26 1.511(3) . ?
C26 C27 1.395(3) . ?
C26 C31 1.397(3) . ?
C27 C28 1.392(4) . ?
C28 C29 1.386(4) . ?
C29 C30 1.394(4) . ?
C30 C31 1.385(3) . ?

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
O1 Ni1 N3 91.15(6) . . ?
N1 Ni1 O1 86.60(6) . . ?
N1 Ni1 N2 94.57(6) . . ?
N1 Ni1 N3 177.73(6) . . ?
N2 Ni1 O1 178.04(7) . . ?
N2 Ni1 N3 87.67(7) . . ?
C1 O1 Ni1 115.05(12) . . ?
C2 N1 Ni1 110.56(11) . . ?
C7 N1 Ni1 128.33(12) . . ?
C7 N1 C2 121.06(15) . . ?
C19 N2 Ni1 124.69(11) . . ?
C20 N2 Ni1 113.84(11) . . ?
C20 N2 C19 121.33(14) . . ?
C21 N3 Ni1 105.26(11) . . ?
C21 N3 C24 104.15(16) . . ?
C21 N3 C25 113.00(16) . . ?
C24 N3 Ni1 113.99(13) . . ?
C25 N3 Ni1 109.87(13) . . ?
C25 N3 C24 110.44(17) . . ?
O1 C1 C2 114.37(15) . . ?
O2 C1 O1 124.70(17) . . ?
O2 C1 C2 120.90(16) . . ?
N1 C2 C1 106.85(14) . . ?
N1 C2 C3 107.81(14) . . ?
C1 C2 C3 110.61(15) . . ?
C4 C3 C2 115.84(15) . . ?
C3 C4 C5 108.36(16) . . ?
C6 C4 C3 112.47(18) . . ?
C6 C4 C5 110.23(18) . . ?
N1 C7 C8 119.69(15) . . ?
N1 C7 C14 121.67(15) . . ?
C14 C7 C8 118.63(15) . . ?
C9 C8 C7 118.94(16) . . ?
C9 C8 C13 120.22(17) . . ?
C13 C8 C7 120.83(16) . . ?
C8 C9 C10 119.26(18) . . ?
C11 C10 C9 120.67(19) . . ?
C12 C11 C10 119.62(19) . . ?
C11 C12 C13 120.6(2) . . ?
C12 C13 C8 119.68(18) . . ?
C15 C14 C7 117.24(15) . . ?
C15 C14 C19 118.79(16) . . ?
C19 C14 C7 123.96(15) . . ?
C16 C15 C14 122.19(18) . . ?
C15 C16 C17 118.69(18) . . ?
C18 C17 C16 121.01(17) . . ?
C17 C18 C19 121.70(17) . . ?
N2 C19 C14 121.03(15) . . ?
N2 C19 C18 121.25(15) . . ?
C18 C19 C14 117.62(15) . . ?
O3 C20 N2 128.26(18) . . ?
O3 C20 C21 118.46(17) . . ?
N2 C20 C21 113.24(15) . . ?
N3 C21 C20 111.66(15) . . ?
N3 C21 C22 106.16(16) . . ?
C20 C21 C22 111.92(17) . . ?
C23 C22 C21 104.61(18) . . ?
C24 C23 C22 102.76(19) . . ?
N3 C24 C23 103.05(17) . . ?
N3 C25 C26 112.49(16) . . ?
C27 C26 C25 121.2(2) . . ?
C27 C26 C31 118.5(2) . . ?
C31 C26 C25 120.11(19) . . ?
C28 C27 C26 120.5(2) . . ?
C29 C28 C27 120.2(2) . . ?
C28 C29 C30 119.9(2) . . ?
C31 C30 C29 119.6(2) . . ?
C30 C31 C26 121.2(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
