# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
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#######################################################################

data_190520lyq_1_0m
_database_code_depnum_ccdc_archive 'CCDC 1981989'
loop_
_audit_author_name
_audit_author_address
'Zhengguo Cai'
;Donghua University
China
;
_audit_update_record             
;
2020-02-05 deposited with the CCDC.	2020-07-27 downloaded from the CCDC.
;
_audit_creation_date             2019-05-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C16 H12 N3 Ni0.5 O)'
_chemical_formula_sum            'C32 H24 N6 Ni O2'
_chemical_formula_weight         583.28
_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 0.0148 0.0070 '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 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -1.3409 3.2905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   5.41180(10)
_cell_length_b                   15.0266(2)
_cell_length_c                   15.9498(3)
_cell_angle_alpha                91.1300(10)
_cell_angle_beta                 96.7910(10)
_cell_angle_gamma                92.6390(10)
_cell_volume                     1286.17(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8617
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.909
_cell_measurement_theta_min      4.86
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.809
_exptl_absorpt_coefficient_mu    4.438
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1018 before and 0.0501 after correction. The Ratio of minimum to maximum transmission is 0.8241. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15594
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.943
_diffrn_reflns_theta_min         4.860
_diffrn_ambient_temperature      170.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4218
_reflns_number_total             4872
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         4872
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0424P)²+0.5013P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0859
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32)
;
_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 1.000000 0.500000 1.000000 0.02077(11) Uani 1 2 d S T P . .
O1 O 0.7872(3) 0.39906(9) 0.97475(8) 0.0277(3) Uani 1 1 d . . . . .
N1 N 0.7947(3) 0.56713(10) 0.92420(10) 0.0232(3) Uani 1 1 d . . . . .
N2 N 0.4973(3) 0.44832(10) 0.86720(10) 0.0233(3) Uani 1 1 d . . . . .
N3 N 0.5147(3) 0.59601(10) 0.81698(10) 0.0236(4) Uani 1 1 d . . . . .
C1 C 0.8295(4) 0.65506(13) 0.90230(13) 0.0298(5) Uani 1 1 d . . . . .
H1 H 0.953280 0.696274 0.929478 0.036 Uiso 1 1 calc R . . . .
C2 C 0.6613(4) 0.67325(13) 0.83663(13) 0.0293(5) Uani 1 1 d . . . . .
H2 H 0.646031 0.728510 0.809012 0.035 Uiso 1 1 calc R . . . .
C3 C 0.6020(4) 0.53201(12) 0.87180(11) 0.0213(4) Uani 1 1 d . . . . .
C4 C 0.5932(4) 0.38931(12) 0.91949(11) 0.0222(4) Uani 1 1 d . . . . .
C5 C 0.4640(4) 0.29875(12) 0.91369(12) 0.0234(4) Uani 1 1 d . . . . .
C6 C 0.5736(4) 0.22787(13) 0.95604(13) 0.0310(5) Uani 1 1 d . . . . .
H6 H 0.731135 0.237008 0.988983 0.037 Uiso 1 1 calc R . . . .
C7 C 0.4541(5) 0.14390(14) 0.95045(14) 0.0368(5) Uani 1 1 d . . . . .
H7 H 0.530292 0.095868 0.979612 0.044 Uiso 1 1 calc R . . . .
C8 C 0.2259(4) 0.12980(14) 0.90290(14) 0.0359(5) Uani 1 1 d . . . . .
H8 H 0.144408 0.072249 0.899172 0.043 Uiso 1 1 calc R . . . .
C9 C 0.1159(4) 0.19996(15) 0.86058(14) 0.0372(5) Uani 1 1 d . . . . .
H9 H -0.041346 0.190421 0.827543 0.045 Uiso 1 1 calc R . . . .
C10 C 0.2333(4) 0.28380(14) 0.86604(13) 0.0307(5) Uani 1 1 d . . . . .
H10 H 0.155643 0.331615 0.836982 0.037 Uiso 1 1 calc R . . . .
C11 C 0.3283(4) 0.58426(12) 0.74605(12) 0.0226(4) Uani 1 1 d . . . . .
C12 C 0.1075(4) 0.53529(13) 0.75230(13) 0.0270(4) Uani 1 1 d . . . . .
H12 H 0.077316 0.510005 0.804475 0.032 Uiso 1 1 calc R . . . .
C13 C -0.0675(4) 0.52362(14) 0.68232(14) 0.0322(5) Uani 1 1 d . . . . .
H13 H -0.217454 0.489326 0.686188 0.039 Uiso 1 1 calc R . . . .
C14 C -0.0264(4) 0.56147(15) 0.60653(14) 0.0369(5) Uani 1 1 d . . . . .
H14 H -0.147647 0.553078 0.558511 0.044 Uiso 1 1 calc R . . . .
C15 C 0.1911(4) 0.61148(15) 0.60084(14) 0.0368(5) Uani 1 1 d . . . . .
H15 H 0.218053 0.638313 0.549042 0.044 Uiso 1 1 calc R . . . .
C16 C 0.3702(4) 0.62272(14) 0.67017(13) 0.0302(5) Uani 1 1 d . . . . .
H16 H 0.520755 0.656497 0.665913 0.036 Uiso 1 1 calc R . . . .
Ni2 Ni 0.000000 1.000000 0.500000 0.02119(11) Uani 1 2 d S T P . .
O2 O 0.1509(3) 0.90253(9) 0.45805(8) 0.0276(3) Uani 1 1 d . . . . .
N4 N 0.2392(3) 1.00671(10) 0.59605(10) 0.0235(4) Uani 1 1 d . . . . .
N5 N 0.4631(3) 0.87480(10) 0.56760(10) 0.0238(4) Uani 1 1 d . . . . .
N6 N 0.5449(3) 0.96784(10) 0.69100(10) 0.0230(3) Uani 1 1 d . . . . .
C17 C 0.4466(4) 1.04409(13) 0.72184(13) 0.0285(5) Uani 1 1 d . . . . .
H17 H 0.499434 1.074264 0.774239 0.034 Uiso 1 1 calc R . . . .
C18 C 0.2627(4) 1.06689(13) 0.66333(13) 0.0294(5) Uani 1 1 d . . . . .
H18 H 0.163503 1.116961 0.667622 0.035 Uiso 1 1 calc R . . . .
C19 C 0.4130(4) 0.94663(12) 0.61350(11) 0.0216(4) Uani 1 1 d . . . . .
C20 C 0.3358(4) 0.85975(12) 0.49288(12) 0.0226(4) Uani 1 1 d . . . . .
C21 C 0.4165(4) 0.78529(12) 0.44085(12) 0.0229(4) Uani 1 1 d . . . . .
C22 C 0.6312(4) 0.74085(13) 0.46735(13) 0.0282(4) Uani 1 1 d . . . . .
H22 H 0.720832 0.754799 0.521221 0.034 Uiso 1 1 calc R . . . .
C23 C 0.7145(4) 0.67669(14) 0.41579(13) 0.0310(5) Uani 1 1 d . . . . .
H23 H 0.861591 0.647022 0.434392 0.037 Uiso 1 1 calc R . . . .
C24 C 0.5859(4) 0.65518(14) 0.33732(13) 0.0311(5) Uani 1 1 d . . . . .
H24 H 0.644671 0.611363 0.301824 0.037 Uiso 1 1 calc R . . . .
C25 C 0.3709(4) 0.69814(14) 0.31110(14) 0.0346(5) Uani 1 1 d . . . . .
H25 H 0.280598 0.683502 0.257470 0.041 Uiso 1 1 calc R . . . .
C26 C 0.2869(4) 0.76213(14) 0.36245(13) 0.0311(5) Uani 1 1 d . . . . .
H26 H 0.138088 0.790842 0.343953 0.037 Uiso 1 1 calc R . . . .
C27 C 0.7387(4) 0.92069(12) 0.73628(12) 0.0221(4) Uani 1 1 d . . . . .
C28 C 0.7663(4) 0.92561(13) 0.82432(12) 0.0257(4) Uani 1 1 d . . . . .
H28 H 0.651081 0.956733 0.852984 0.031 Uiso 1 1 calc R . . . .
C29 C 0.9621(4) 0.88501(13) 0.86982(13) 0.0287(5) Uani 1 1 d . . . . .
H29 H 0.982084 0.889209 0.929769 0.034 Uiso 1 1 calc R . . . .
C30 C 1.1284(4) 0.83849(13) 0.82886(13) 0.0295(5) Uani 1 1 d . . . . .
H30 H 1.263362 0.811235 0.860340 0.035 Uiso 1 1 calc R . . . .
C31 C 1.0969(4) 0.83189(13) 0.74162(13) 0.0294(5) Uani 1 1 d . . . . .
H31 H 1.209037 0.798800 0.713363 0.035 Uiso 1 1 calc R . . . .
C32 C 0.9036(4) 0.87295(13) 0.69483(13) 0.0265(4) Uani 1 1 d . . . . .
H32 H 0.884260 0.868445 0.634896 0.032 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 1.8692(13) 2_767 ?
Ni1 O1 1.8693(13) . ?
Ni1 N1 1.8836(16) . ?
Ni1 N1 1.8836(16) 2_767 ?
O1 C4 1.289(2) . ?
N1 C1 1.384(2) . ?
N1 C3 1.338(2) . ?
N2 C3 1.352(2) . ?
N2 C4 1.312(2) . ?
N3 C2 1.384(2) . ?
N3 C3 1.375(2) . ?
N3 C11 1.427(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.345(3) . ?
C2 H2 0.9500 . ?
C4 C5 1.497(3) . ?
C5 C6 1.391(3) . ?
C5 C10 1.389(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.376(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(3) . ?
C11 C16 1.390(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(3) . ?
C16 H16 0.9500 . ?
Ni2 O2 1.8604(13) . ?
Ni2 O2 1.8604(13) 2_576 ?
Ni2 N4 1.8832(16) . ?
Ni2 N4 1.8832(16) 2_576 ?
O2 C20 1.290(2) . ?
N4 C18 1.380(2) . ?
N4 C19 1.343(2) . ?
N5 C19 1.348(2) . ?
N5 C20 1.314(2) . ?
N6 C17 1.391(2) . ?
N6 C19 1.376(2) . ?
N6 C27 1.426(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.343(3) . ?
C18 H18 0.9500 . ?
C20 C21 1.492(3) . ?
C21 C22 1.393(3) . ?
C21 C26 1.389(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.395(3) . ?
C27 C32 1.388(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.380(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.387(3) . ?
C32 H32 0.9500 . ?

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 O1 180.0 2_767 . ?
O1 Ni1 N1 90.55(6) . . ?
O1 Ni1 N1 90.54(6) 2_767 2_767 ?
O1 Ni1 N1 89.46(6) 2_767 . ?
O1 Ni1 N1 89.45(6) . 2_767 ?
N1 Ni1 N1 180.00(8) . 2_767 ?
C4 O1 Ni1 128.71(12) . . ?
C1 N1 Ni1 128.55(13) . . ?
C3 N1 Ni1 123.84(13) . . ?
C3 N1 C1 106.98(16) . . ?
C4 N2 C3 118.50(16) . . ?
C2 N3 C11 124.86(16) . . ?
C3 N3 C2 107.47(16) . . ?
C3 N3 C11 127.27(16) . . ?
N1 C1 H1 125.2 . . ?
C2 C1 N1 109.56(18) . . ?
C2 C1 H1 125.2 . . ?
N3 C2 H2 126.6 . . ?
C1 C2 N3 106.86(17) . . ?
C1 C2 H2 126.6 . . ?
N1 C3 N2 129.68(17) . . ?
N1 C3 N3 109.12(16) . . ?
N2 C3 N3 121.20(17) . . ?
O1 C4 N2 128.16(17) . . ?
O1 C4 C5 115.68(16) . . ?
N2 C4 C5 116.16(17) . . ?
C6 C5 C4 120.38(18) . . ?
C10 C5 C4 120.85(18) . . ?
C10 C5 C6 118.77(19) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.4(2) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(2) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.6(2) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C5 C10 H10 119.7 . . ?
C9 C10 C5 120.5(2) . . ?
C9 C10 H10 119.7 . . ?
C12 C11 N3 120.81(17) . . ?
C12 C11 C16 120.17(18) . . ?
C16 C11 N3 119.03(18) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.58(19) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.5(2) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(2) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(2) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 H16 120.2 . . ?
C15 C16 C11 119.5(2) . . ?
C15 C16 H16 120.2 . . ?
O2 Ni2 O2 180.0 . 2_576 ?
O2 Ni2 N4 89.48(6) . 2_576 ?
O2 Ni2 N4 89.48(6) 2_576 . ?
O2 Ni2 N4 90.52(6) . . ?
O2 Ni2 N4 90.52(6) 2_576 2_576 ?
N4 Ni2 N4 180.0 . 2_576 ?
C20 O2 Ni2 129.04(12) . . ?
C18 N4 Ni2 128.79(13) . . ?
C19 N4 Ni2 124.05(13) . . ?
C19 N4 C18 107.00(16) . . ?
C20 N5 C19 118.61(16) . . ?
C17 N6 C27 124.13(16) . . ?
C19 N6 C17 107.28(16) . . ?
C19 N6 C27 128.52(16) . . ?
N6 C17 H17 126.6 . . ?
C18 C17 N6 106.85(17) . . ?
C18 C17 H17 126.6 . . ?
N4 C18 H18 125.1 . . ?
C17 C18 N4 109.82(18) . . ?
C17 C18 H18 125.1 . . ?
N4 C19 N5 129.41(17) . . ?
N4 C19 N6 109.05(16) . . ?
N5 C19 N6 121.54(17) . . ?
O2 C20 N5 127.93(17) . . ?
O2 C20 C21 115.58(16) . . ?
N5 C20 C21 116.48(17) . . ?
C22 C21 C20 120.92(17) . . ?
C26 C21 C20 120.57(17) . . ?
C26 C21 C22 118.41(18) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.40(19) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.64(19) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.27(19) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.3(2) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 119.5 . . ?
C25 C26 C21 121.0(2) . . ?
C25 C26 H26 119.5 . . ?
C28 C27 N6 118.59(18) . . ?
C32 C27 N6 121.59(17) . . ?
C32 C27 C28 119.79(18) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.82(19) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.58(19) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 120.3 . . ?
C29 C30 C31 119.45(19) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.9(2) . . ?
C32 C31 H31 119.6 . . ?
C27 C32 H32 120.3 . . ?
C31 C32 C27 119.48(19) . . ?
C31 C32 H32 120.3 . . ?

_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_190520lyq_2_0m_4
_database_code_depnum_ccdc_archive 'CCDC 1981990'
loop_
_audit_author_name
_audit_author_address
'Zhengguo Cai' 'Donghua University'
_audit_update_record             
;
2020-02-05 deposited with the CCDC.	2020-07-27 downloaded from the CCDC.
;
_audit_creation_date             2019-05-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H44 N6 Ni O2'
_chemical_formula_sum            'C40 H44 N6 Ni O2'
_chemical_formula_weight         699.52
_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 0.0148 0.0070 '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 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -1.3409 3.2905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   6.3174(2)
_cell_length_b                   10.7495(3)
_cell_length_c                   12.7292(4)
_cell_angle_alpha                74.886(2)
_cell_angle_beta                 79.406(2)
_cell_angle_gamma                89.242(2)
_cell_volume                     819.75(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6154
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.827
_cell_measurement_theta_min      4.21
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.765
_exptl_absorpt_coefficient_mu    3.540
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 16390 reflections, Rint = 0.0580
 (11351 with I > 3sig(I), Rint = 0.0513)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             370
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3022
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.961
_diffrn_reflns_theta_min         5.491
_diffrn_ambient_temperature      170.03
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2739
_reflns_number_total             3022
_reflns_special_details          
;
 _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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3022
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1374
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.709(2)
 0.291(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Ternary CH refined with riding coordinates:
 C7(H7), C9(H9), C12(H12)
3.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B), C10(H10A,H10B), C11(H11A,H11B), C13(H13A,H13B),
 C14(H14A,H14B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20)
;
_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 1.000000 0.500000 0.500000 0.0180(2) Uani 1 2 d S T P . .
O1 O 1.0040(3) 0.66945(19) 0.41967(18) 0.0247(5) Uani 1 1 d . . . . .
N1 N 0.7694(4) 0.4588(2) 0.4394(2) 0.0189(5) Uani 1 1 d . . . . .
N2 N 0.7501(4) 0.6661(2) 0.3071(2) 0.0206(5) Uani 1 1 d . . . . .
N3 N 0.5476(4) 0.4762(2) 0.32086(19) 0.0189(5) Uani 1 1 d . . . . .
C1 C 0.6591(5) 0.3424(3) 0.4607(2) 0.0229(7) Uani 1 1 d . . . . .
H1 H 0.676113 0.267390 0.517157 0.028 Uiso 1 1 calc R . . . .
C2 C 0.5240(5) 0.3513(3) 0.3893(2) 0.0221(6) Uani 1 1 d . . . . .
H2 H 0.429820 0.284778 0.386094 0.026 Uiso 1 1 calc R . . . .
C3 C 0.6979(4) 0.5403(3) 0.3550(2) 0.0171(6) Uani 1 1 d . . . . .
C4 C 0.8959(5) 0.7217(3) 0.3436(2) 0.0196(6) Uani 1 1 d . . . . .
C5 C 0.9455(5) 0.8647(3) 0.2919(2) 0.0189(6) Uani 1 1 d . . . . .
C6 C 0.8768(5) 0.9366(3) 0.3827(2) 0.0249(7) Uani 1 1 d . . . . .
H6A H 0.719962 0.922623 0.411529 0.030 Uiso 1 1 calc R . . . .
H6B H 0.953131 0.902307 0.445013 0.030 Uiso 1 1 calc R . . . .
C7 C 0.9314(5) 1.0815(3) 0.3340(3) 0.0269(7) Uani 1 1 d . . . . .
H7 H 0.887999 1.127658 0.392956 0.032 Uiso 1 1 calc R . . . .
C8 C 0.8095(5) 1.1349(3) 0.2386(3) 0.0280(7) Uani 1 1 d . . . . .
H8A H 0.652255 1.122441 0.266552 0.034 Uiso 1 1 calc R . . . .
H8B H 0.843200 1.228442 0.207447 0.034 Uiso 1 1 calc R . . . .
C9 C 0.8773(5) 1.0640(3) 0.1486(2) 0.0228(6) Uani 1 1 d . . . . .
H9 H 0.797451 1.098083 0.086729 0.027 Uiso 1 1 calc R . . . .
C10 C 0.8243(5) 0.9187(3) 0.1971(3) 0.0218(6) Uani 1 1 d . . . . .
H10A H 0.667271 0.904178 0.224849 0.026 Uiso 1 1 calc R . . . .
H10B H 0.866203 0.873307 0.138421 0.026 Uiso 1 1 calc R . . . .
C11 C 1.1183(5) 1.0861(3) 0.1045(3) 0.0283(7) Uani 1 1 d . . . . .
H11A H 1.152821 1.179428 0.072850 0.034 Uiso 1 1 calc R . . . .
H11B H 1.162366 1.041953 0.045138 0.034 Uiso 1 1 calc R . . . .
C12 C 1.2413(5) 1.0330(3) 0.1991(3) 0.0258(7) Uani 1 1 d . . . . .
H12 H 1.399696 1.047641 0.170160 0.031 Uiso 1 1 calc R . . . .
C13 C 1.1889(5) 0.8879(3) 0.2465(3) 0.0225(6) Uani 1 1 d . . . . .
H13A H 1.270082 0.852693 0.306647 0.027 Uiso 1 1 calc R . . . .
H13B H 1.232988 0.842880 0.187716 0.027 Uiso 1 1 calc R . . . .
C14 C 1.1740(5) 1.1024(3) 0.2899(3) 0.0290(7) Uani 1 1 d . . . . .
H14A H 1.210150 1.195768 0.259651 0.035 Uiso 1 1 calc R . . . .
H14B H 1.253398 1.068647 0.350991 0.035 Uiso 1 1 calc R . . . .
C15 C 0.4358(5) 0.5235(3) 0.2314(2) 0.0202(6) Uani 1 1 d . . . . .
C16 C 0.5325(5) 0.6126(3) 0.1345(3) 0.0256(7) Uani 1 1 d . . . . .
H16 H 0.673716 0.646843 0.127662 0.031 Uiso 1 1 calc R . . . .
C17 C 0.4205(6) 0.6512(3) 0.0478(3) 0.0309(8) Uani 1 1 d . . . . .
H17 H 0.485371 0.712364 -0.018484 0.037 Uiso 1 1 calc R . . . .
C18 C 0.2140(6) 0.6009(3) 0.0574(3) 0.0314(8) Uani 1 1 d . . . . .
H18 H 0.137591 0.627830 -0.001877 0.038 Uiso 1 1 calc R . . . .
C19 C 0.1216(5) 0.5124(3) 0.1527(3) 0.0292(7) Uani 1 1 d . . . . .
H19 H -0.018408 0.476920 0.158620 0.035 Uiso 1 1 calc R . . . .
C20 C 0.2293(5) 0.4733(3) 0.2413(3) 0.0225(6) Uani 1 1 d . . . . .
H20 H 0.162463 0.413164 0.307767 0.027 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 1.8397(19) 2_766 ?
Ni1 O1 1.840(2) . ?
Ni1 N1 1.876(2) 2_766 ?
Ni1 N1 1.876(2) . ?
O1 C4 1.292(3) . ?
N1 C1 1.379(4) . ?
N1 C3 1.342(4) . ?
N2 C3 1.349(4) . ?
N2 C4 1.319(4) . ?
N3 C2 1.389(4) . ?
N3 C3 1.375(4) . ?
N3 C15 1.428(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.342(4) . ?
C2 H2 0.9500 . ?
C4 C5 1.517(4) . ?
C5 C6 1.547(4) . ?
C5 C10 1.531(4) . ?
C5 C13 1.539(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.537(4) . ?
C7 H7 1.0000 . ?
C7 C8 1.538(4) . ?
C7 C14 1.530(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.530(4) . ?
C9 H9 1.0000 . ?
C9 C10 1.539(4) . ?
C9 C11 1.522(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.534(4) . ?
C12 H12 1.0000 . ?
C12 C13 1.535(4) . ?
C12 C14 1.527(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.391(4) . ?
C15 C20 1.389(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.368(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(4) . ?
C20 H20 0.9500 . ?

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 O1 180.00(13) 2_766 . ?
O1 Ni1 N1 91.12(9) 2_766 2_766 ?
O1 Ni1 N1 88.88(9) . 2_766 ?
O1 Ni1 N1 91.11(9) . . ?
O1 Ni1 N1 88.89(9) 2_766 . ?
N1 Ni1 N1 180.0 . 2_766 ?
C4 O1 Ni1 128.98(19) . . ?
C1 N1 Ni1 129.2(2) . . ?
C3 N1 Ni1 123.35(19) . . ?
C3 N1 C1 107.1(2) . . ?
C4 N2 C3 118.2(2) . . ?
C2 N3 C15 124.5(2) . . ?
C3 N3 C2 107.1(2) . . ?
C3 N3 C15 128.4(2) . . ?
N1 C1 H1 125.2 . . ?
C2 C1 N1 109.5(3) . . ?
C2 C1 H1 125.2 . . ?
N3 C2 H2 126.4 . . ?
C1 C2 N3 107.1(2) . . ?
C1 C2 H2 126.4 . . ?
N1 C3 N2 129.6(3) . . ?
N1 C3 N3 109.1(2) . . ?
N2 C3 N3 121.3(2) . . ?
O1 C4 N2 127.9(3) . . ?
O1 C4 C5 114.7(2) . . ?
N2 C4 C5 117.4(2) . . ?
C4 C5 C6 108.2(2) . . ?
C4 C5 C10 112.1(2) . . ?
C4 C5 C13 109.6(2) . . ?
C10 C5 C6 108.7(2) . . ?
C10 C5 C13 108.6(2) . . ?
C13 C5 C6 109.5(2) . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C7 C6 C5 109.6(2) . . ?
C7 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
C6 C7 H7 109.5 . . ?
C6 C7 C8 109.6(2) . . ?
C8 C7 H7 109.5 . . ?
C14 C7 C6 109.5(3) . . ?
C14 C7 H7 109.5 . . ?
C14 C7 C8 109.3(3) . . ?
C7 C8 H8A 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C9 C8 C7 109.1(2) . . ?
C9 C8 H8A 109.9 . . ?
C9 C8 H8B 109.9 . . ?
C8 C9 H9 109.3 . . ?
C8 C9 C10 109.8(2) . . ?
C10 C9 H9 109.3 . . ?
C11 C9 C8 109.5(2) . . ?
C11 C9 H9 109.3 . . ?
C11 C9 C10 109.6(2) . . ?
C5 C10 C9 110.1(2) . . ?
C5 C10 H10A 109.6 . . ?
C5 C10 H10B 109.6 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C9 C11 H11A 109.8 . . ?
C9 C11 H11B 109.8 . . ?
C9 C11 C12 109.5(2) . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
C11 C12 H12 109.5 . . ?
C11 C12 C13 109.3(2) . . ?
C13 C12 H12 109.5 . . ?
C14 C12 C11 109.4(3) . . ?
C14 C12 H12 109.5 . . ?
C14 C12 C13 109.7(3) . . ?
C5 C13 H13A 109.7 . . ?
C5 C13 H13B 109.7 . . ?
C12 C13 C5 109.8(2) . . ?
C12 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C7 C14 H14A 109.7 . . ?
C7 C14 H14B 109.7 . . ?
C12 C14 C7 109.8(2) . . ?
C12 C14 H14A 109.7 . . ?
C12 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C16 C15 N3 121.6(3) . . ?
C20 C15 N3 118.1(3) . . ?
C20 C15 C16 120.3(3) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.4(3) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(3) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.1(3) . . ?
C20 C19 H19 119.5 . . ?
C15 C20 C19 119.2(3) . . ?
C15 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.709(2)
2 0.291(2)

####################################################################### 
# 
# 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_wmj18123_0m
_database_code_depnum_ccdc_archive 'CCDC 1981991'
loop_
_audit_author_name
_audit_author_address
'Zhengguo Cai' 'Donghua University'
_audit_update_record             
;
2020-02-05 deposited with the CCDC.	2020-07-27 downloaded from the CCDC.
;
_audit_creation_date             2018-07-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C44 H32 N6 Ni O2)'
_chemical_formula_sum            'C22 H16 N3 Ni0.50 O'
_chemical_formula_weight         367.73
_chemical_absolute_configuration rmad
_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 0.0148 0.0070 '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 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -1.3409 3.2905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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                   9.8938(18)
_cell_length_b                   19.286(3)
_cell_length_c                   10.6047(19)
_cell_angle_alpha                90
_cell_angle_beta                 116.982(13)
_cell_angle_gamma                90
_cell_volume                     1803.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2342
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      52.995
_cell_measurement_theta_min      4.071
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.855
_exptl_absorpt_coefficient_mu    3.243
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1341 before and 0.0967 after correction. The Ratio of minimum to maximum transmission is 0.6383. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_unetI/netI     0.1612
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9115
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.468
_diffrn_reflns_theta_min         4.070
_diffrn_ambient_temperature      169.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.938
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                3062
_reflns_number_total             5790
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.072(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         5790
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1290
_refine_ls_R_factor_gt           0.0666
_refine_ls_restrained_S_all      0.921
_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)+(0.0625P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1530
_refine_ls_wR_factor_ref         0.1858
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.928(13)
 0.072(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25),
  C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C34(H34), C35(H35),
 C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44)
;
_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 0.63597(14) 0.48973(9) 0.30926(13) 0.0547(4) Uani 1 1 d . . . . .
O1 O 0.6131(8) 0.5627(4) 0.1760(7) 0.0609(19) Uani 1 1 d . . . . .
O2 O 0.4527(7) 0.4369(3) 0.2406(6) 0.0500(17) Uani 1 1 d . . . . .
N1 N 0.8440(8) 0.4722(4) 0.3449(7) 0.049(2) Uani 1 1 d . . . . .
N2 N 0.6485(7) 0.4930(5) 0.4978(6) 0.0462(17) Uani 1 1 d . . . . .
N3 N 0.8569(10) 0.5665(5) 0.1937(9) 0.055(2) Uani 1 1 d . . . . .
N4 N 1.0696(10) 0.5116(4) 0.3724(8) 0.054(2) Uani 1 1 d . . . . .
N5 N 0.4315(9) 0.4164(4) 0.4491(7) 0.0460(19) Uani 1 1 d . . . . .
N6 N 0.6083(9) 0.4550(4) 0.6753(8) 0.053(2) Uani 1 1 d . . . . .
C1 C 0.7158(13) 0.5843(5) 0.1387(10) 0.054(3) Uani 1 1 d . . . . .
C2 C 0.6642(13) 0.6370(6) 0.0236(10) 0.058(3) Uani 1 1 d . . . . .
C3 C 0.5217(14) 0.6663(6) -0.0295(11) 0.067(3) Uani 1 1 d . . . . .
H3 H 0.454025 0.652453 0.006837 0.081 Uiso 1 1 calc R . . . .
C4 C 0.4766(14) 0.7158(7) -0.1356(13) 0.077(4) Uani 1 1 d . . . . .
H4 H 0.378307 0.735882 -0.172421 0.093 Uiso 1 1 calc R . . . .
C5 C 0.5770(15) 0.7359(7) -0.1877(12) 0.075(4) Uani 1 1 d . . . . .
H5 H 0.547147 0.770071 -0.259767 0.090 Uiso 1 1 calc R . . . .
C6 C 0.7167(15) 0.7071(6) -0.1367(13) 0.074(3) Uani 1 1 d . . . . .
H6 H 0.783602 0.720926 -0.173997 0.089 Uiso 1 1 calc R . . . .
C7 C 0.7619(15) 0.6587(6) -0.0324(12) 0.069(3) Uani 1 1 d . . . . .
H7 H 0.860572 0.639157 0.003094 0.083 Uiso 1 1 calc R . . . .
C8 C 0.9143(13) 0.5184(5) 0.2967(10) 0.055(3) Uani 1 1 d . . . . .
C9 C 1.0990(12) 0.4607(5) 0.4725(11) 0.057(3) Uani 1 1 d . . . . .
H9 H 1.196233 0.445673 0.540899 0.069 Uiso 1 1 calc R . . . .
C10 C 0.9600(11) 0.4355(5) 0.4547(10) 0.049(2) Uani 1 1 d . . . . .
C11 C 0.9315(12) 0.3777(5) 0.5284(10) 0.051(2) Uani 1 1 d . . . . .
C12 C 0.7975(12) 0.3424(6) 0.4728(11) 0.056(3) Uani 1 1 d . . . . .
H12 H 0.719114 0.356356 0.383603 0.067 Uiso 1 1 calc R . . . .
C13 C 0.7717(13) 0.2864(6) 0.5430(13) 0.065(3) Uani 1 1 d . . . . .
H13 H 0.676338 0.263462 0.503210 0.077 Uiso 1 1 calc R . . . .
C14 C 0.8852(13) 0.2651(6) 0.6690(12) 0.066(3) Uani 1 1 d . . . . .
H14 H 0.870005 0.226752 0.717254 0.079 Uiso 1 1 calc R . . . .
C15 C 1.0231(14) 0.2996(6) 0.7266(11) 0.071(3) Uani 1 1 d . . . . .
H15 H 1.103016 0.284038 0.813418 0.085 Uiso 1 1 calc R . . . .
C16 C 1.0458(12) 0.3571(6) 0.6584(11) 0.062(3) Uani 1 1 d . . . . .
H16 H 1.138846 0.381861 0.700772 0.075 Uiso 1 1 calc R . . . .
C17 C 1.1823(12) 0.5534(5) 0.3576(12) 0.056(3) Uani 1 1 d . . . . .
C18 C 1.3001(13) 0.5784(6) 0.4752(14) 0.071(3) Uani 1 1 d . . . . .
H18 H 1.307730 0.567767 0.565686 0.085 Uiso 1 1 calc R . . . .
C19 C 1.4110(14) 0.6198(6) 0.4648(16) 0.078(4) Uani 1 1 d . . . . .
H19 H 1.493193 0.638415 0.546562 0.094 Uiso 1 1 calc R . . . .
C20 C 1.3958(17) 0.6327(7) 0.3278(19) 0.086(4) Uani 1 1 d . . . . .
H20 H 1.469410 0.660420 0.317309 0.103 Uiso 1 1 calc R . . . .
C21 C 1.2795(17) 0.6067(7) 0.2126(18) 0.086(4) Uani 1 1 d . . . . .
H21 H 1.271707 0.615741 0.121477 0.103 Uiso 1 1 calc R . . . .
C22 C 1.1719(14) 0.5671(6) 0.2260(14) 0.070(3) Uani 1 1 d . . . . .
H22 H 1.089324 0.548957 0.143894 0.083 Uiso 1 1 calc R . . . .
C23 C 0.3820(11) 0.4143(5) 0.3090(9) 0.048(2) Uani 1 1 d . . . . .
C24 C 0.2283(11) 0.3852(5) 0.2262(10) 0.049(3) Uani 1 1 d . . . . .
C25 C 0.1454(12) 0.3983(6) 0.0828(10) 0.060(3) Uani 1 1 d . . . . .
H25 H 0.190608 0.424040 0.035419 0.073 Uiso 1 1 calc R . . . .
C26 C 0.0004(13) 0.3751(7) 0.0082(12) 0.074(3) Uani 1 1 d . . . . .
H26 H -0.053602 0.384899 -0.090064 0.089 Uiso 1 1 calc R . . . .
C27 C -0.0704(15) 0.3369(7) 0.0741(15) 0.083(4) Uani 1 1 d . . . . .
H27 H -0.172667 0.322053 0.022640 0.100 Uiso 1 1 calc R . . . .
C28 C 0.0125(13) 0.3217(7) 0.2153(13) 0.077(3) Uani 1 1 d . . . . .
H28 H -0.031834 0.294114 0.260996 0.093 Uiso 1 1 calc R . . . .
C29 C 0.1587(12) 0.3456(6) 0.2919(11) 0.061(3) Uani 1 1 d . . . . .
H29 H 0.212910 0.335296 0.389923 0.074 Uiso 1 1 calc R . . . .
C30 C 0.5582(11) 0.4525(5) 0.5305(9) 0.049(2) Uani 1 1 d . . . . .
C31 C 0.7308(10) 0.4992(6) 0.7309(9) 0.059(3) Uani 1 1 d . . . . .
H31 H 0.788659 0.511028 0.827822 0.070 Uiso 1 1 calc R . . . .
C32 C 0.7535(11) 0.5225(5) 0.6216(10) 0.053(3) Uani 1 1 d . . . . .
C33 C 0.8739(13) 0.5692(6) 0.6285(12) 0.063(3) Uani 1 1 d . . . . .
C34 C 1.0169(15) 0.5667(7) 0.7383(13) 0.084(4) Uani 1 1 d . . . . .
H34 H 1.039818 0.534707 0.813433 0.100 Uiso 1 1 calc R . . . .
C35 C 1.1304(16) 0.6114(9) 0.7407(17) 0.101(5) Uani 1 1 d . . . . .
H35 H 1.230617 0.607893 0.815339 0.121 Uiso 1 1 calc R . . . .
C36 C 1.099(2) 0.6593(8) 0.6379(18) 0.094(5) Uani 1 1 d . . . . .
H36 H 1.175354 0.690338 0.642656 0.113 Uiso 1 1 calc R . . . .
C37 C 0.9540(18) 0.6631(7) 0.5256(15) 0.081(4) Uani 1 1 d . . . . .
H37 H 0.930427 0.696089 0.451982 0.097 Uiso 1 1 calc R . . . .
C38 C 0.8446(16) 0.6174(6) 0.5238(14) 0.073(4) Uani 1 1 d . . . . .
H38 H 0.745384 0.619634 0.447063 0.088 Uiso 1 1 calc R . . . .
C39 C 0.5373(12) 0.4223(6) 0.7528(10) 0.057(3) Uani 1 1 d . . . . .
C40 C 0.5110(11) 0.3530(7) 0.7398(11) 0.065(3) Uani 1 1 d . . . . .
H40 H 0.531049 0.326749 0.674331 0.077 Uiso 1 1 calc R . . . .
C41 C 0.4537(13) 0.3205(7) 0.8240(13) 0.080(4) Uani 1 1 d . . . . .
H41 H 0.433060 0.272116 0.816705 0.096 Uiso 1 1 calc R . . . .
C42 C 0.4283(12) 0.3624(9) 0.9196(11) 0.077(4) Uani 1 1 d . . . . .
H42 H 0.390971 0.341538 0.978790 0.093 Uiso 1 1 calc R . . . .
C43 C 0.4552(13) 0.4317(8) 0.9303(11) 0.076(4) Uani 1 1 d . . . . .
H43 H 0.434700 0.458485 0.994883 0.092 Uiso 1 1 calc R . . . .
C44 C 0.5119(11) 0.4633(7) 0.8486(10) 0.067(3) Uani 1 1 d . . . . .
H44 H 0.533153 0.511587 0.856767 0.080 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 1.934(7) . ?
Ni1 O2 1.913(6) . ?
Ni1 N1 1.946(8) . ?
Ni1 N2 1.947(6) . ?
O1 C1 1.314(11) . ?
O2 C23 1.290(11) . ?
N1 C8 1.364(12) . ?
N1 C10 1.401(11) . ?
N2 C30 1.345(12) . ?
N2 C32 1.375(11) . ?
N3 C1 1.291(12) . ?
N3 C8 1.347(13) . ?
N4 C8 1.379(13) . ?
N4 C9 1.376(12) . ?
N4 C17 1.442(12) . ?
N5 C23 1.338(11) . ?
N5 C30 1.349(12) . ?
N6 C30 1.384(11) . ?
N6 C31 1.376(12) . ?
N6 C39 1.446(13) . ?
C1 C2 1.490(14) . ?
C2 C3 1.380(15) . ?
C2 C7 1.408(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.353(17) . ?
C6 H6 0.9500 . ?
C6 C7 1.359(15) . ?
C7 H7 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.389(13) . ?
C10 C11 1.460(13) . ?
C11 C12 1.363(13) . ?
C11 C16 1.387(13) . ?
C12 H12 0.9500 . ?
C12 C13 1.400(15) . ?
C13 H13 0.9500 . ?
C13 C14 1.361(15) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(15) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.351(15) . ?
C17 C22 1.377(15) . ?
C18 H18 0.9500 . ?
C18 C19 1.402(15) . ?
C19 H19 0.9500 . ?
C19 C20 1.412(19) . ?
C20 H20 0.9500 . ?
C20 C21 1.339(19) . ?
C21 H21 0.9500 . ?
C21 C22 1.369(16) . ?
C22 H22 0.9500 . ?
C23 C24 1.479(13) . ?
C24 C25 1.385(13) . ?
C24 C29 1.406(14) . ?
C25 H25 0.9500 . ?
C25 C26 1.362(14) . ?
C26 H26 0.9500 . ?
C26 C27 1.402(17) . ?
C27 H27 0.9500 . ?
C27 C28 1.373(17) . ?
C28 H28 0.9500 . ?
C28 C29 1.378(14) . ?
C29 H29 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.354(13) . ?
C32 C33 1.468(14) . ?
C33 C34 1.366(15) . ?
C33 C38 1.375(16) . ?
C34 H34 0.9500 . ?
C34 C35 1.407(18) . ?
C35 H35 0.9500 . ?
C35 C36 1.35(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(19) . ?
C37 H37 0.9500 . ?
C37 C38 1.389(16) . ?
C38 H38 0.9500 . ?
C39 C40 1.357(15) . ?
C39 C44 1.397(15) . ?
C40 H40 0.9500 . ?
C40 C41 1.404(15) . ?
C41 H41 0.9500 . ?
C41 C42 1.407(18) . ?
C42 H42 0.9500 . ?
C42 C43 1.358(17) . ?
C43 H43 0.9500 . ?
C43 C44 1.370(15) . ?
C44 H44 0.9500 . ?

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 N1 91.8(3) . . ?
O1 Ni1 N2 131.2(4) . . ?
O2 Ni1 O1 109.5(3) . . ?
O2 Ni1 N1 135.9(3) . . ?
O2 Ni1 N2 90.9(3) . . ?
N1 Ni1 N2 103.7(3) . . ?
C1 O1 Ni1 126.9(7) . . ?
C23 O2 Ni1 128.9(6) . . ?
C8 N1 Ni1 119.2(7) . . ?
C8 N1 C10 106.0(8) . . ?
C10 N1 Ni1 130.1(6) . . ?
C30 N2 Ni1 120.4(6) . . ?
C30 N2 C32 107.3(7) . . ?
C32 N2 Ni1 131.5(6) . . ?
C1 N3 C8 121.4(9) . . ?
C8 N4 C17 126.6(8) . . ?
C9 N4 C8 107.9(8) . . ?
C9 N4 C17 125.4(9) . . ?
C23 N5 C30 119.4(8) . . ?
C30 N6 C39 126.4(8) . . ?
C31 N6 C30 107.4(8) . . ?
C31 N6 C39 125.9(8) . . ?
O1 C1 C2 116.0(10) . . ?
N3 C1 O1 127.2(9) . . ?
N3 C1 C2 116.7(9) . . ?
C3 C2 C1 121.4(10) . . ?
C3 C2 C7 118.5(10) . . ?
C7 C2 C1 120.1(10) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(11) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.2(12) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(11) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.4(12) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 H7 119.6 . . ?
C6 C7 C2 120.8(12) . . ?
C6 C7 H7 119.6 . . ?
N1 C8 N4 110.0(8) . . ?
N3 C8 N1 130.9(10) . . ?
N3 C8 N4 119.1(9) . . ?
N4 C9 H9 126.4 . . ?
N4 C9 C10 107.2(9) . . ?
C10 C9 H9 126.4 . . ?
N1 C10 C11 123.1(9) . . ?
C9 C10 N1 108.8(8) . . ?
C9 C10 C11 127.9(9) . . ?
C12 C11 C10 122.4(9) . . ?
C12 C11 C16 118.8(10) . . ?
C16 C11 C10 118.8(9) . . ?
C11 C12 H12 119.0 . . ?
C11 C12 C13 122.1(10) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.1(11) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(11) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.7(10) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 119.5(10) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C18 C17 N4 119.0(10) . . ?
C18 C17 C22 120.3(11) . . ?
C22 C17 N4 120.7(10) . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.5(12) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 121.3 . . ?
C18 C19 C20 117.4(13) . . ?
C20 C19 H19 121.3 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.3(13) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.1(14) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 H22 119.8 . . ?
C21 C22 C17 120.5(13) . . ?
C21 C22 H22 119.8 . . ?
O2 C23 N5 126.5(9) . . ?
O2 C23 C24 117.9(8) . . ?
N5 C23 C24 115.5(8) . . ?
C25 C24 C23 121.3(9) . . ?
C25 C24 C29 117.6(9) . . ?
C29 C24 C23 121.0(8) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.4(11) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 121.1(11) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 121.0 . . ?
C28 C27 C26 118.0(12) . . ?
C28 C27 H27 121.0 . . ?
C27 C28 H28 119.4 . . ?
C27 C28 C29 121.2(12) . . ?
C29 C28 H28 119.4 . . ?
C24 C29 H29 119.7 . . ?
C28 C29 C24 120.6(10) . . ?
C28 C29 H29 119.7 . . ?
N2 C30 N5 131.9(8) . . ?
N2 C30 N6 108.7(8) . . ?
N5 C30 N6 119.3(8) . . ?
N6 C31 H31 126.4 . . ?
C32 C31 N6 107.1(8) . . ?
C32 C31 H31 126.4 . . ?
N2 C32 C33 123.1(9) . . ?
C31 C32 N2 109.5(8) . . ?
C31 C32 C33 127.4(9) . . ?
C34 C33 C32 121.6(11) . . ?
C34 C33 C38 118.0(11) . . ?
C38 C33 C32 120.4(11) . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(14) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.8(14) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0(14) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.9 . . ?
C36 C37 C38 118.1(14) . . ?
C38 C37 H37 120.9 . . ?
C33 C38 C37 122.7(13) . . ?
C33 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
C40 C39 N6 119.5(10) . . ?
C40 C39 C44 122.8(10) . . ?
C44 C39 N6 117.5(9) . . ?
C39 C40 H40 120.3 . . ?
C39 C40 C41 119.3(12) . . ?
C41 C40 H40 120.3 . . ?
C40 C41 H41 121.4 . . ?
C40 C41 C42 117.2(13) . . ?
C42 C41 H41 121.4 . . ?
C41 C42 H42 118.9 . . ?
C43 C42 C41 122.3(12) . . ?
C43 C42 H42 118.9 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.4(12) . . ?
C44 C43 H43 119.8 . . ?
C39 C44 H44 121.0 . . ?
C43 C44 C39 118.0(11) . . ?
C43 C44 H44 121.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.928(13)
2 0.072(13)

####################################################################### 
# 
# 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_20181203a_0m
_database_code_depnum_ccdc_archive 'CCDC 1981992'
loop_
_audit_author_name
_audit_author_address
'Zhengguo Cai' 'Donghua University'
_audit_update_record             
;
2020-02-05 deposited with the CCDC.	2020-07-27 downloaded from the CCDC.
;
_audit_creation_date             2018-12-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H52 N6 Ni O2'
_chemical_formula_sum            'C52 H52 N6 Ni O2'
_chemical_formula_weight         851.70
_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 0.0148 0.0070 '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 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -1.3409 3.2905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.1027(2)
_cell_length_b                   12.8123(2)
_cell_length_c                   16.5909(3)
_cell_angle_alpha                68.3340(10)
_cell_angle_beta                 89.5930(10)
_cell_angle_gamma                74.9630(10)
_cell_volume                     2107.87(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.928
_cell_measurement_theta_min      3.342
_shelx_estimated_absorpt_T_max   0.806
_shelx_estimated_absorpt_T_min   0.728
_exptl_absorpt_coefficient_mu    2.819
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1144 before and 0.0587 after correction. The Ratio of minimum to maximum transmission is 0.8089. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.987
_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       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21795
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.927
_diffrn_reflns_theta_min         4.182
_diffrn_ambient_temperature      170.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7057
_reflns_number_total             7938
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7938
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0548P)²+0.2860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1022
_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:
 C19(H19), C21(H21), C23(H23), C45(H45), C47(H47), C50(H50)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C20(H20A,H20B), C22(H22A,H22B), C24(H24A,H24B), C25(H25A,
 H25B), C26(H26A,H26B), C44(H44A,H44B), C46(H46A,H46B), C48(H48A,H48B),
 C49(H49A,H49B), C51(H51A,H51B), C52(H52A,H52B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
  C37(H37), C38(H38), C39(H39), C40(H40), C41(H41)
;
_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 0.50584(2) 0.49343(2) 0.25154(2) 0.02034(9) Uani 1 1 d . . . . .
O1 O 0.59586(11) 0.58036(10) 0.28715(8) 0.0254(3) Uani 1 1 d . . . . .
O2 O 0.35717(11) 0.57561(10) 0.17312(8) 0.0256(3) Uani 1 1 d . . . . .
N1 N 0.37326(13) 0.46872(12) 0.08404(9) 0.0224(3) Uani 1 1 d . . . . .
N2 N 0.56056(13) 0.38970(12) 0.18841(9) 0.0210(3) Uani 1 1 d . . . . .
N3 N 0.51736(13) 0.28287(12) 0.11996(9) 0.0222(3) Uani 1 1 d . . . . .
N4 N 0.64990(13) 0.46602(12) 0.43468(9) 0.0226(3) Uani 1 1 d . . . . .
N5 N 0.52082(13) 0.38073(12) 0.37128(9) 0.0210(3) Uani 1 1 d . . . . .
N6 N 0.63051(13) 0.27405(12) 0.49926(9) 0.0223(3) Uani 1 1 d . . . . .
C1 C 0.47944(15) 0.38780(14) 0.12977(11) 0.0208(3) Uani 1 1 d . . . . .
C2 C 0.65174(15) 0.28212(14) 0.21744(11) 0.0216(4) Uani 1 1 d . . . . .
C3 C 0.62501(16) 0.21641(14) 0.17618(11) 0.0233(4) Uani 1 1 d . . . . .
H3 H 0.671272 0.139105 0.184164 0.028 Uiso 1 1 calc R . . . .
C4 C 0.75978(15) 0.25229(15) 0.27968(11) 0.0234(4) Uani 1 1 d . . . . .
C5 C 0.81170(17) 0.13581(16) 0.33421(12) 0.0297(4) Uani 1 1 d . . . . .
H5 H 0.773926 0.078020 0.332439 0.036 Uiso 1 1 calc R . . . .
C6 C 0.91759(18) 0.10338(18) 0.39088(13) 0.0360(5) Uani 1 1 d . . . . .
H6 H 0.952965 0.023468 0.426886 0.043 Uiso 1 1 calc R . . . .
C7 C 0.97211(19) 0.18683(19) 0.39532(14) 0.0408(5) Uani 1 1 d . . . . .
H7 H 1.044601 0.164713 0.434435 0.049 Uiso 1 1 calc R . . . .
C8 C 0.92025(19) 0.30268(19) 0.34235(16) 0.0419(5) Uani 1 1 d . . . . .
H8 H 0.957042 0.360353 0.345638 0.050 Uiso 1 1 calc R . . . .
C9 C 0.81544(17) 0.33576(17) 0.28461(14) 0.0329(4) Uani 1 1 d . . . . .
H9 H 0.781276 0.415679 0.248178 0.040 Uiso 1 1 calc R . . . .
C10 C 0.46034(15) 0.24419(15) 0.06316(11) 0.0229(4) Uani 1 1 d . . . . .
C11 C 0.42386(16) 0.31641(16) -0.02318(12) 0.0278(4) Uani 1 1 d . . . . .
H11 H 0.430754 0.394177 -0.044751 0.033 Uiso 1 1 calc R . . . .
C12 C 0.37697(18) 0.27326(18) -0.07778(13) 0.0342(4) Uani 1 1 d . . . . .
H12 H 0.352672 0.321501 -0.137541 0.041 Uiso 1 1 calc R . . . .
C13 C 0.36532(18) 0.16089(18) -0.04606(13) 0.0345(5) Uani 1 1 d . . . . .
H13 H 0.333426 0.132045 -0.084059 0.041 Uiso 1 1 calc R . . . .
C14 C 0.39986(18) 0.09022(17) 0.04074(14) 0.0347(5) Uani 1 1 d . . . . .
H14 H 0.390468 0.013295 0.062653 0.042 Uiso 1 1 calc R . . . .
C15 C 0.44816(17) 0.13160(16) 0.09574(13) 0.0293(4) Uani 1 1 d . . . . .
H15 H 0.472777 0.083123 0.155422 0.035 Uiso 1 1 calc R . . . .
C16 C 0.32018(15) 0.55545(14) 0.10785(11) 0.0210(3) Uani 1 1 d . . . . .
C17 C 0.19747(15) 0.63949(14) 0.05681(11) 0.0215(4) Uani 1 1 d . . . . .
C18 C 0.16834(16) 0.62035(16) -0.02612(12) 0.0276(4) Uani 1 1 d . . . . .
H18A H 0.165985 0.538564 -0.010645 0.033 Uiso 1 1 calc R . . . .
H18B H 0.235198 0.634176 -0.065240 0.033 Uiso 1 1 calc R . . . .
C19 C 0.04123(18) 0.70429(17) -0.07342(13) 0.0335(4) Uani 1 1 d . . . . .
H19 H 0.023225 0.691227 -0.127383 0.040 Uiso 1 1 calc R . . . .
C20 C 0.04474(19) 0.83068(17) -0.09798(13) 0.0356(5) Uani 1 1 d . . . . .
H20A H -0.037185 0.884611 -0.128116 0.043 Uiso 1 1 calc R . . . .
H20B H 0.109877 0.846983 -0.138175 0.043 Uiso 1 1 calc R . . . .
C21 C 0.07379(17) 0.85038(15) -0.01558(13) 0.0312(4) Uani 1 1 d . . . . .
H21 H 0.076761 0.932943 -0.031847 0.037 Uiso 1 1 calc R . . . .
C22 C 0.20055(16) 0.76682(15) 0.03190(13) 0.0275(4) Uani 1 1 d . . . . .
H22A H 0.218630 0.780177 0.085084 0.033 Uiso 1 1 calc R . . . .
H22B H 0.267947 0.782187 -0.006418 0.033 Uiso 1 1 calc R . . . .
C23 C -0.03494(17) 0.70195(16) 0.06908(13) 0.0311(4) Uani 1 1 d . . . . .
H23 H -0.102691 0.687326 0.108269 0.037 Uiso 1 1 calc R . . . .
C24 C 0.09141(16) 0.61848(16) 0.11630(12) 0.0284(4) Uani 1 1 d . . . . .
H24A H 0.088175 0.536700 0.133234 0.034 Uiso 1 1 calc R . . . .
H24B H 0.108766 0.630838 0.170059 0.034 Uiso 1 1 calc R . . . .
C25 C -0.06215(18) 0.68218(17) -0.01360(14) 0.0360(5) Uani 1 1 d . . . . .
H25A H -0.066529 0.600935 0.001985 0.043 Uiso 1 1 calc R . . . .
H25B H -0.143999 0.735790 -0.044159 0.043 Uiso 1 1 calc R . . . .
C26 C -0.02974(17) 0.82810(16) 0.04427(13) 0.0324(4) Uani 1 1 d . . . . .
H26A H -0.111381 0.882688 0.014145 0.039 Uiso 1 1 calc R . . . .
H26B H -0.012877 0.841782 0.097525 0.039 Uiso 1 1 calc R . . . .
C27 C 0.59952(15) 0.38109(14) 0.43226(11) 0.0214(3) Uani 1 1 d . . . . .
C28 C 0.50268(16) 0.26942(14) 0.40050(11) 0.0218(4) Uani 1 1 d . . . . .
C29 C 0.57082(16) 0.20391(15) 0.47847(11) 0.0235(4) Uani 1 1 d . . . . .
H29 H 0.576525 0.124429 0.512543 0.028 Uiso 1 1 calc R . . . .
C30 C 0.41892(16) 0.23533(15) 0.35304(11) 0.0236(4) Uani 1 1 d . . . . .
C31 C 0.31037(18) 0.31513(16) 0.30313(13) 0.0312(4) Uani 1 1 d . . . . .
H31 H 0.289823 0.393898 0.298769 0.037 Uiso 1 1 calc R . . . .
C32 C 0.23158(19) 0.28024(18) 0.25951(14) 0.0392(5) Uani 1 1 d . . . . .
H32 H 0.158063 0.335474 0.225005 0.047 Uiso 1 1 calc R . . . .
C33 C 0.2599(2) 0.16572(18) 0.26623(13) 0.0392(5) Uani 1 1 d . . . . .
H33 H 0.206017 0.142032 0.236509 0.047 Uiso 1 1 calc R . . . .
C34 C 0.36740(19) 0.08536(17) 0.31651(13) 0.0341(4) Uani 1 1 d . . . . .
H34 H 0.386623 0.006297 0.321737 0.041 Uiso 1 1 calc R . . . .
C35 C 0.44645(18) 0.11983(16) 0.35896(12) 0.0281(4) Uani 1 1 d . . . . .
H35 H 0.520486 0.064403 0.392607 0.034 Uiso 1 1 calc R . . . .
C36 C 0.70669(16) 0.23769(15) 0.57924(11) 0.0222(4) Uani 1 1 d . . . . .
C37 C 0.79419(16) 0.12925(15) 0.60883(12) 0.0266(4) Uani 1 1 d . . . . .
H37 H 0.808059 0.083670 0.573899 0.032 Uiso 1 1 calc R . . . .
C38 C 0.86136(17) 0.08766(16) 0.68963(12) 0.0298(4) Uani 1 1 d . . . . .
H38 H 0.921658 0.013417 0.710262 0.036 Uiso 1 1 calc R . . . .
C39 C 0.84072(18) 0.15383(17) 0.73990(12) 0.0322(4) Uani 1 1 d . . . . .
H39 H 0.885169 0.124350 0.795987 0.039 Uiso 1 1 calc R . . . .
C40 C 0.75512(19) 0.26364(18) 0.70902(13) 0.0338(4) Uani 1 1 d . . . . .
H40 H 0.742663 0.309708 0.743572 0.041 Uiso 1 1 calc R . . . .
C41 C 0.68763(17) 0.30658(16) 0.62802(12) 0.0279(4) Uani 1 1 d . . . . .
H41 H 0.629403 0.381942 0.606519 0.034 Uiso 1 1 calc R . . . .
C42 C 0.64546(15) 0.55744(14) 0.36404(11) 0.0209(3) Uani 1 1 d . . . . .
C43 C 0.71225(16) 0.64409(14) 0.37081(11) 0.0218(4) Uani 1 1 d . . . . .
C44 C 0.83142(17) 0.63104(17) 0.32268(14) 0.0318(4) Uani 1 1 d . . . . .
H44A H 0.886448 0.550251 0.350264 0.038 Uiso 1 1 calc R . . . .
H44B H 0.807874 0.645702 0.261229 0.038 Uiso 1 1 calc R . . . .
C45 C 0.90234(18) 0.71759(17) 0.32590(15) 0.0365(5) Uani 1 1 d . . . . .
H45 H 0.979074 0.708154 0.294420 0.044 Uiso 1 1 calc R . . . .
C46 C 0.94059(19) 0.69313(18) 0.42123(15) 0.0399(5) Uani 1 1 d . . . . .
H46A H 0.996186 0.612699 0.449479 0.048 Uiso 1 1 calc R . . . .
H46B H 0.987060 0.748334 0.423801 0.048 Uiso 1 1 calc R . . . .
C47 C 0.82292(19) 0.70727(16) 0.46928(13) 0.0329(4) Uani 1 1 d . . . . .
H47 H 0.847681 0.691374 0.531425 0.039 Uiso 1 1 calc R . . . .
C48 C 0.75122(18) 0.62109(15) 0.46592(12) 0.0277(4) Uani 1 1 d . . . . .
H48A H 0.675713 0.629947 0.497586 0.033 Uiso 1 1 calc R . . . .
H48B H 0.805043 0.540029 0.494856 0.033 Uiso 1 1 calc R . . . .
C49 C 0.73889(19) 0.83218(16) 0.42579(13) 0.0325(4) Uani 1 1 d . . . . .
H49A H 0.663199 0.842416 0.457095 0.039 Uiso 1 1 calc R . . . .
H49B H 0.784412 0.888033 0.428388 0.039 Uiso 1 1 calc R . . . .
C50 C 0.70058(17) 0.85686(15) 0.33069(13) 0.0292(4) Uani 1 1 d . . . . .
H50 H 0.645455 0.938586 0.302375 0.035 Uiso 1 1 calc R . . . .
C51 C 0.62906(16) 0.77051(15) 0.32702(12) 0.0256(4) Uani 1 1 d . . . . .
H51A H 0.603776 0.786718 0.265529 0.031 Uiso 1 1 calc R . . . .
H51B H 0.552205 0.780695 0.357191 0.031 Uiso 1 1 calc R . . . .
C52 C 0.81780(19) 0.84230(17) 0.28229(13) 0.0347(5) Uani 1 1 d . . . . .
H52A H 0.793346 0.858461 0.220676 0.042 Uiso 1 1 calc R . . . .
H52B H 0.863621 0.898588 0.283471 0.042 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 1.9133(12) . ?
Ni1 O2 1.9087(11) . ?
Ni1 N2 1.9577(14) . ?
Ni1 N5 1.9548(14) . ?
O1 C42 1.291(2) . ?
O2 C16 1.295(2) . ?
N1 C1 1.356(2) . ?
N1 C16 1.311(2) . ?
N2 C1 1.342(2) . ?
N2 C2 1.396(2) . ?
N3 C1 1.370(2) . ?
N3 C3 1.387(2) . ?
N3 C10 1.432(2) . ?
N4 C27 1.359(2) . ?
N4 C42 1.306(2) . ?
N5 C27 1.344(2) . ?
N5 C28 1.395(2) . ?
N6 C27 1.367(2) . ?
N6 C29 1.381(2) . ?
N6 C36 1.431(2) . ?
C2 C3 1.350(2) . ?
C2 C4 1.463(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(2) . ?
C4 C9 1.393(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(2) . ?
C10 C15 1.384(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.521(2) . ?
C17 C18 1.534(2) . ?
C17 C22 1.538(2) . ?
C17 C24 1.544(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.539(2) . ?
C19 H19 1.0000 . ?
C19 C20 1.528(3) . ?
C19 C25 1.526(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.530(3) . ?
C21 H21 1.0000 . ?
C21 C22 1.536(2) . ?
C21 C26 1.528(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23 1.0000 . ?
C23 C24 1.531(2) . ?
C23 C25 1.530(3) . ?
C23 C26 1.530(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C28 C29 1.354(2) . ?
C28 C30 1.466(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(3) . ?
C30 C35 1.397(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.393(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.380(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.385(2) . ?
C36 C41 1.381(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.385(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.373(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.388(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.387(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.522(2) . ?
C43 C44 1.544(2) . ?
C43 C48 1.538(2) . ?
C43 C51 1.539(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.533(2) . ?
C45 H45 1.0000 . ?
C45 C46 1.534(3) . ?
C45 C52 1.528(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.531(3) . ?
C47 H47 1.0000 . ?
C47 C48 1.536(2) . ?
C47 C49 1.528(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.530(3) . ?
C50 H50 1.0000 . ?
C50 C51 1.538(2) . ?
C50 C52 1.531(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 N2 129.58(6) . . ?
O1 Ni1 N5 91.19(5) . . ?
O2 Ni1 O1 119.02(5) . . ?
O2 Ni1 N2 91.02(5) . . ?
O2 Ni1 N5 127.56(6) . . ?
N5 Ni1 N2 101.37(6) . . ?
C42 O1 Ni1 128.34(11) . . ?
C16 O2 Ni1 128.34(11) . . ?
C16 N1 C1 120.00(15) . . ?
C1 N2 Ni1 119.67(11) . . ?
C1 N2 C2 107.09(14) . . ?
C2 N2 Ni1 127.59(11) . . ?
C1 N3 C3 107.64(13) . . ?
C1 N3 C10 128.26(14) . . ?
C3 N3 C10 124.10(14) . . ?
C42 N4 C27 120.39(15) . . ?
C27 N5 Ni1 119.65(11) . . ?
C27 N5 C28 106.93(14) . . ?
C28 N5 Ni1 128.45(11) . . ?
C27 N6 C29 107.77(14) . . ?
C27 N6 C36 128.17(14) . . ?
C29 N6 C36 124.03(14) . . ?
N1 C1 N3 120.01(15) . . ?
N2 C1 N1 130.75(15) . . ?
N2 C1 N3 109.24(14) . . ?
N2 C2 C4 123.50(15) . . ?
C3 C2 N2 108.81(14) . . ?
C3 C2 C4 127.63(15) . . ?
N3 C3 H3 126.4 . . ?
C2 C3 N3 107.21(14) . . ?
C2 C3 H3 126.4 . . ?
C5 C4 C2 119.05(16) . . ?
C9 C4 C2 122.34(16) . . ?
C9 C4 C5 118.57(16) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.76(18) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.22(19) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.39(18) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.81(19) . . ?
C9 C8 H8 119.6 . . ?
C4 C9 H9 119.9 . . ?
C8 C9 C4 120.23(18) . . ?
C8 C9 H9 119.9 . . ?
C11 C10 N3 120.28(15) . . ?
C11 C10 C15 121.12(16) . . ?
C15 C10 N3 118.54(16) . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.74(17) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.55(18) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.20(18) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.88(18) . . ?
C15 C14 H14 120.1 . . ?
C10 C15 H15 120.3 . . ?
C14 C15 C10 119.48(18) . . ?
C14 C15 H15 120.3 . . ?
O2 C16 N1 127.37(15) . . ?
O2 C16 C17 115.19(14) . . ?
N1 C16 C17 117.37(14) . . ?
C16 C17 C18 112.22(14) . . ?
C16 C17 C22 110.58(14) . . ?
C16 C17 C24 107.82(14) . . ?
C18 C17 C22 109.10(15) . . ?
C18 C17 C24 108.63(14) . . ?
C22 C17 C24 108.38(14) . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
C17 C18 C19 110.12(14) . . ?
H18A C18 H18B 108.2 . . ?
C19 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
C18 C19 H19 109.5 . . ?
C20 C19 C18 109.81(16) . . ?
C20 C19 H19 109.5 . . ?
C25 C19 C18 109.72(16) . . ?
C25 C19 H19 109.5 . . ?
C25 C19 C20 108.85(16) . . ?
C19 C20 H20A 109.8 . . ?
C19 C20 H20B 109.8 . . ?
C19 C20 C21 109.53(16) . . ?
H20A C20 H20B 108.2 . . ?
C21 C20 H20A 109.8 . . ?
C21 C20 H20B 109.8 . . ?
C20 C21 H21 109.4 . . ?
C20 C21 C22 110.21(16) . . ?
C22 C21 H21 109.4 . . ?
C26 C21 C20 108.85(16) . . ?
C26 C21 H21 109.4 . . ?
C26 C21 C22 109.60(15) . . ?
C17 C22 H22A 109.7 . . ?
C17 C22 H22B 109.7 . . ?
C21 C22 C17 109.91(14) . . ?
C21 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 H23 109.6 . . ?
C25 C23 H23 109.6 . . ?
C25 C23 C24 109.54(16) . . ?
C25 C23 C26 109.27(16) . . ?
C26 C23 H23 109.6 . . ?
C26 C23 C24 109.23(15) . . ?
C17 C24 H24A 109.6 . . ?
C17 C24 H24B 109.6 . . ?
C23 C24 C17 110.45(15) . . ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C19 C25 C23 109.67(15) . . ?
C19 C25 H25A 109.7 . . ?
C19 C25 H25B 109.7 . . ?
C23 C25 H25A 109.7 . . ?
C23 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
C21 C26 C23 109.57(15) . . ?
C21 C26 H26A 109.8 . . ?
C21 C26 H26B 109.8 . . ?
C23 C26 H26A 109.8 . . ?
C23 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
N4 C27 N6 119.90(15) . . ?
N5 C27 N4 130.77(15) . . ?
N5 C27 N6 109.31(14) . . ?
N5 C28 C30 123.51(15) . . ?
C29 C28 N5 108.69(14) . . ?
C29 C28 C30 127.77(15) . . ?
N6 C29 H29 126.4 . . ?
C28 C29 N6 107.29(15) . . ?
C28 C29 H29 126.4 . . ?
C31 C30 C28 121.48(16) . . ?
C31 C30 C35 118.68(16) . . ?
C35 C30 C28 119.84(16) . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.37(18) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.23(19) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.75(18) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.21(18) . . ?
C35 C34 H34 119.9 . . ?
C30 C35 H35 119.6 . . ?
C34 C35 C30 120.75(18) . . ?
C34 C35 H35 119.6 . . ?
C37 C36 N6 118.48(15) . . ?
C41 C36 N6 120.36(16) . . ?
C41 C36 C37 121.05(16) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 C36 119.60(17) . . ?
C38 C37 H37 120.2 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 119.93(17) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.21(17) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.43(18) . . ?
C41 C40 H40 119.8 . . ?
C36 C41 C40 118.73(17) . . ?
C36 C41 H41 120.6 . . ?
C40 C41 H41 120.6 . . ?
O1 C42 N4 127.30(15) . . ?
O1 C42 C43 115.50(14) . . ?
N4 C42 C43 117.10(15) . . ?
C42 C43 C44 107.77(14) . . ?
C42 C43 C48 112.15(14) . . ?
C42 C43 C51 111.08(14) . . ?
C48 C43 C44 108.57(15) . . ?
C48 C43 C51 108.75(14) . . ?
C51 C43 C44 108.42(14) . . ?
C43 C44 H44A 109.6 . . ?
C43 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
C45 C44 C43 110.43(15) . . ?
C45 C44 H44A 109.6 . . ?
C45 C44 H44B 109.6 . . ?
C44 C45 H45 109.5 . . ?
C44 C45 C46 109.36(17) . . ?
C46 C45 H45 109.5 . . ?
C52 C45 C44 109.49(16) . . ?
C52 C45 H45 109.5 . . ?
C52 C45 C46 109.61(17) . . ?
C45 C46 H46A 109.8 . . ?
C45 C46 H46B 109.8 . . ?
H46A C46 H46B 108.3 . . ?
C47 C46 C45 109.31(16) . . ?
C47 C46 H46A 109.8 . . ?
C47 C46 H46B 109.8 . . ?
C46 C47 H47 109.4 . . ?
C46 C47 C48 109.89(16) . . ?
C48 C47 H47 109.4 . . ?
C49 C47 C46 109.25(16) . . ?
C49 C47 H47 109.4 . . ?
C49 C47 C48 109.46(15) . . ?
C43 C48 H48A 109.6 . . ?
C43 C48 H48B 109.6 . . ?
C47 C48 C43 110.23(15) . . ?
C47 C48 H48A 109.6 . . ?
C47 C48 H48B 109.6 . . ?
H48A C48 H48B 108.1 . . ?
C47 C49 H49A 109.8 . . ?
C47 C49 H49B 109.8 . . ?
H49A C49 H49B 108.2 . . ?
C50 C49 C47 109.60(15) . . ?
C50 C49 H49A 109.8 . . ?
C50 C49 H49B 109.8 . . ?
C49 C50 H50 109.5 . . ?
C49 C50 C51 109.55(15) . . ?
C49 C50 C52 109.56(16) . . ?
C51 C50 H50 109.5 . . ?
C52 C50 H50 109.5 . . ?
C52 C50 C51 109.28(15) . . ?
C43 C51 H51A 109.6 . . ?
C43 C51 H51B 109.6 . . ?
C50 C51 C43 110.22(14) . . ?
C50 C51 H51A 109.6 . . ?
C50 C51 H51B 109.6 . . ?
H51A C51 H51B 108.1 . . ?
C45 C52 C50 109.45(15) . . ?
C45 C52 H52A 109.8 . . ?
C45 C52 H52B 109.8 . . ?
C50 C52 H52A 109.8 . . ?
C50 C52 H52B 109.8 . . ?
H52A C52 H52B 108.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
