# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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. 
# 
#######################################################################

data_Ni1
_database_code_depnum_ccdc_archive 'CCDC 2005997'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-05-27 deposited with the CCDC.	2020-09-11 downloaded from the CCDC.
;
_audit_creation_date             2019-06-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H29 Cl2 N3 Ni'
_chemical_formula_sum            'C22 H29 Cl2 N3 Ni'
_chemical_formula_weight         465.09
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'C H N Ni Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.0468(2)
_cell_length_b                   8.48720(10)
_cell_length_c                   15.8299(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.7540(10)
_cell_angle_gamma                90
_cell_volume                     2181.19(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13020
_cell_measurement_temperature    169.99(11)
_cell_measurement_theta_max      75.0810
_cell_measurement_theta_min      2.7100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.623
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17597
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.407
_diffrn_reflns_theta_min         2.722
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -80.00 -55.00   0.50    0.05    --  -47.20 131.00-158.00   50
  2  ω   -115.00 -90.00   0.50    0.05    --  -47.20-138.00 -44.00   50
  3  ω   -118.00 -86.00   0.50    0.05    --  -47.20-131.00 130.00   64
  4  ω     54.00  86.00   0.50    0.05    --   47.20-138.00 -44.00   64
  5  ω     73.00  98.00   0.50    0.05    --   47.20 131.00-158.00   50
  6  ω     70.00  95.00   0.50    0.05    --   47.20 138.00  16.00   50
  7  ω     27.00  98.00   0.50    0.05    --   47.20-131.00 130.00  142
  8  ω   -100.00 -75.00   0.50    0.05    --  -99.00 138.00  16.00   50
  9  ω     31.00 121.00   0.50    0.05    --  103.25-138.00 -44.00  180
 10  ω     77.00 104.00   0.50    0.05    --  103.25 131.00-158.00   54
 11  ω     76.00 101.00   0.50    0.05    --  103.25-131.00 130.00   50
 12  ω     95.00 120.00   0.50    0.05    --  103.25 138.00  16.00   50
 13  ω   -120.00 -72.00   0.50    0.05    --  -47.20-125.00-180.00   96
 14  ω   -119.00 -25.00   0.50    0.05    --  -47.20 -77.00 120.00  188
 15  ω     36.00  89.00   0.50    0.05    --   47.20  38.00 -60.00  106
 16  ω     94.00 120.00   0.50    0.05    --   47.20  38.00 -60.00   52
 17  ω    -56.00 -27.00   0.50    0.05    --  -99.00 125.00  30.00   58
 18  ω   -117.00 -64.00   0.50    0.05    --  -99.00 125.00  30.00  106
 19  ω     39.00 100.00   0.50    0.05    --  103.25 -94.00 -30.00  122
 20  ω     62.00 116.00   0.50    0.05    --  103.25 -45.00  90.00  108
 21  ω     81.00 160.00   0.50    0.05    --  103.25  77.00 -90.00  158
 22  ω    100.00 148.00   0.50    0.05    --  103.25  45.00 150.00   96
 23  ω     31.00 108.00   0.50    0.05    --  103.25 -94.00 120.00  154
 24  ω     33.00  58.00   0.50    0.05    --  103.25 -45.00  90.00   50
 25  ω     90.00 167.00   0.50    0.05    --  103.25  61.00 -60.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0236113000
_diffrn_orient_matrix_UB_12      -0.1758752000
_diffrn_orient_matrix_UB_13      0.0072718000
_diffrn_orient_matrix_UB_21      0.0915780000
_diffrn_orient_matrix_UB_22      0.0448099000
_diffrn_orient_matrix_UB_23      0.0386571000
_diffrn_orient_matrix_UB_31      -0.0080488000
_diffrn_orient_matrix_UB_32      -0.0048920000
_diffrn_orient_matrix_UB_33      0.0942484000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3969
_reflns_number_total             4381
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_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         0.311
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4381
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.145
_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)+(0.0570P)²+1.5830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.1124
_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 Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C19(H19A,H19B), C21(H21A,
 H21B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C13(H13), C14(H14), C15(H15)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C17(H17A,H17B,H17C), C22(H22A,H22B,
 H22C)
;
_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 0.78667(2) 0.68145(4) 0.40734(2) 0.02133(12) Uani 1 1 d . . . . .
Cl1 Cl 0.69797(3) 0.89546(6) 0.38828(3) 0.02880(14) Uani 1 1 d . . . . .
Cl2 Cl 0.87404(3) 0.68919(7) 0.54584(3) 0.03228(15) Uani 1 1 d . . . . .
N2 N 0.73354(10) 0.5989(2) 0.28674(11) 0.0226(4) Uani 1 1 d . . . . .
N3 N 0.70352(10) 0.5013(2) 0.42869(11) 0.0233(4) Uani 1 1 d . . . . .
N1 N 0.87297(10) 0.7637(2) 0.34103(11) 0.0239(4) Uani 1 1 d . . . . .
C10 C 0.66761(12) 0.5045(2) 0.27396(14) 0.0229(4) Uani 1 1 d . . . . .
C11 C 0.70168(12) 0.4505(2) 0.51468(14) 0.0239(4) Uani 1 1 d . . . . .
C2 C 0.75769(13) 0.6502(3) 0.21987(13) 0.0239(4) Uani 1 1 d . . . . .
C5 C 0.61867(13) 0.4622(3) 0.18950(14) 0.0271(4) Uani 1 1 d . . . . .
C12 C 0.64701(13) 0.5241(3) 0.55256(14) 0.0264(4) Uani 1 1 d . . . . .
C1 C 0.82994(13) 0.7614(3) 0.24401(14) 0.0266(4) Uani 1 1 d . . . . .
H1A H 0.868557 0.730074 0.213062 0.032 Uiso 1 1 calc R . . . .
H1B H 0.810827 0.866907 0.224561 0.032 Uiso 1 1 calc R . . . .
C9 C 0.65464(12) 0.4451(2) 0.35656(14) 0.0243(4) Uani 1 1 d . . . . .
C3 C 0.71433(14) 0.6059(3) 0.13275(14) 0.0289(5) Uani 1 1 d . . . . .
H3 H 0.732107 0.637924 0.085444 0.035 Uiso 1 1 calc R . . . .
C18 C 0.58266(14) 0.6368(3) 0.49955(16) 0.0311(5) Uani 1 1 d . . . . .
H18A H 0.608199 0.714579 0.472527 0.047 Uiso 1 1 calc GR . . . .
H18B H 0.556559 0.687840 0.538014 0.047 Uiso 1 1 calc GR . . . .
H18C H 0.542148 0.579992 0.454253 0.047 Uiso 1 1 calc GR . . . .
C4 C 0.64482(15) 0.5139(3) 0.11865(14) 0.0320(5) Uani 1 1 d . . . . .
H4 H 0.614850 0.485887 0.061051 0.038 Uiso 1 1 calc R . . . .
C16 C 0.76001(14) 0.3399(3) 0.56055(16) 0.0310(5) Uani 1 1 d . . . . .
C6 C 0.54260(14) 0.3626(3) 0.17879(17) 0.0350(5) Uani 1 1 d . . . . .
H6A H 0.553476 0.255727 0.163722 0.042 Uiso 1 1 calc R . . . .
H6B H 0.497745 0.403950 0.130195 0.042 Uiso 1 1 calc R . . . .
C7 C 0.51654(14) 0.3598(3) 0.26265(17) 0.0355(5) Uani 1 1 d . . . . .
H7A H 0.474056 0.280709 0.256391 0.043 Uiso 1 1 calc R . . . .
H7B H 0.493313 0.461295 0.270008 0.043 Uiso 1 1 calc R . . . .
C13 C 0.65524(15) 0.4905(3) 0.64112(16) 0.0338(5) Uani 1 1 d . . . . .
H13 H 0.620786 0.540212 0.668453 0.041 Uiso 1 1 calc R . . . .
C8 C 0.58939(14) 0.3230(3) 0.34594(16) 0.0309(5) Uani 1 1 d . . . . .
H8A H 0.570567 0.322068 0.397909 0.037 Uiso 1 1 calc R . . . .
H8B H 0.611659 0.219803 0.340153 0.037 Uiso 1 1 calc R . . . .
C19 C 0.94465(13) 0.6541(3) 0.36363(15) 0.0299(5) Uani 1 1 d . . . . .
H19A H 0.974278 0.664557 0.426277 0.036 Uiso 1 1 calc R . . . .
H19B H 0.981691 0.685198 0.330704 0.036 Uiso 1 1 calc R . . . .
C14 C 0.71362(16) 0.3850(3) 0.68894(16) 0.0383(6) Uani 1 1 d . . . . .
H14 H 0.718709 0.364876 0.748133 0.046 Uiso 1 1 calc R . . . .
C15 C 0.76429(16) 0.3095(3) 0.64868(17) 0.0368(6) Uani 1 1 d . . . . .
H15 H 0.802347 0.236369 0.680958 0.044 Uiso 1 1 calc R . . . .
C21 C 0.90070(15) 0.9270(3) 0.37105(16) 0.0331(5) Uani 1 1 d . . . . .
H21A H 0.927710 0.924534 0.434558 0.040 Uiso 1 1 calc R . . . .
H21B H 0.852343 0.993307 0.360594 0.040 Uiso 1 1 calc R . . . .
C20 C 0.92164(15) 0.4835(3) 0.34392(19) 0.0400(6) Uani 1 1 d . . . . .
H20A H 0.895669 0.470471 0.281361 0.060 Uiso 1 1 calc GR . . . .
H20B H 0.884238 0.451858 0.375436 0.060 Uiso 1 1 calc GR . . . .
H20C H 0.970361 0.419578 0.362410 0.060 Uiso 1 1 calc GR . . . .
C17 C 0.81609(16) 0.2594(3) 0.51738(19) 0.0414(6) Uani 1 1 d . . . . .
H17A H 0.783785 0.207175 0.464386 0.062 Uiso 1 1 calc GR . . . .
H17B H 0.849240 0.183284 0.557552 0.062 Uiso 1 1 calc GR . . . .
H17C H 0.851156 0.336068 0.502562 0.062 Uiso 1 1 calc GR . . . .
C22 C 0.95907(17) 1.0034(3) 0.32692(19) 0.0438(6) Uani 1 1 d . . . . .
H22A H 0.933800 1.004710 0.263800 0.066 Uiso 1 1 calc GR . . . .
H22B H 1.009426 0.944325 0.341013 0.066 Uiso 1 1 calc GR . . . .
H22C H 0.970745 1.109469 0.348161 0.066 Uiso 1 1 calc GR . . . .


_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 Cl1 2.3234(6) . ?
Ni1 Cl2 2.2445(6) . ?
Ni1 N2 1.9752(17) . ?
Ni1 N3 2.1804(18) . ?
Ni1 N1 2.1669(17) . ?
N2 C10 1.344(3) . ?
N2 C2 1.321(3) . ?
N3 C11 1.437(3) . ?
N3 C9 1.283(3) . ?
N1 C1 1.487(3) . ?
N1 C19 1.490(3) . ?
N1 C21 1.494(3) . ?
C10 C5 1.390(3) . ?
C10 C9 1.479(3) . ?
C11 C12 1.400(3) . ?
C11 C16 1.399(3) . ?
C2 C1 1.506(3) . ?
C2 C3 1.403(3) . ?
C5 C4 1.398(3) . ?
C5 C6 1.513(3) . ?
C12 C18 1.504(3) . ?
C12 C13 1.395(3) . ?
C9 C8 1.492(3) . ?
C3 C4 1.379(3) . ?
C16 C15 1.399(4) . ?
C16 C17 1.499(4) . ?
C6 C7 1.523(4) . ?
C7 C8 1.542(3) . ?
C13 C14 1.381(4) . ?
C19 C20 1.507(4) . ?
C14 C15 1.378(4) . ?
C21 C22 1.524(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
Cl2 Ni1 Cl1 108.40(2) . . ?
N2 Ni1 Cl1 93.63(5) . . ?
N2 Ni1 Cl2 157.91(6) . . ?
N2 Ni1 N3 76.87(7) . . ?
N2 Ni1 N1 79.92(7) . . ?
N3 Ni1 Cl1 98.07(5) . . ?
N3 Ni1 Cl2 97.95(5) . . ?
N1 Ni1 Cl1 101.32(5) . . ?
N1 Ni1 Cl2 96.74(5) . . ?
N1 Ni1 N3 150.52(7) . . ?
C10 N2 Ni1 118.22(14) . . ?
C2 N2 Ni1 119.62(14) . . ?
C2 N2 C10 121.76(18) . . ?
C11 N3 Ni1 124.05(13) . . ?
C9 N3 Ni1 113.52(14) . . ?
C9 N3 C11 122.42(18) . . ?
C1 N1 Ni1 107.60(12) . . ?
C1 N1 C19 110.50(16) . . ?
C1 N1 C21 110.43(17) . . ?
C19 N1 Ni1 108.10(13) . . ?
C19 N1 C21 110.24(17) . . ?
C21 N1 Ni1 109.90(13) . . ?
N2 C10 C5 121.9(2) . . ?
N2 C10 C9 114.41(18) . . ?
C5 C10 C9 123.67(19) . . ?
C12 C11 N3 118.80(19) . . ?
C16 C11 N3 118.4(2) . . ?
C16 C11 C12 122.5(2) . . ?
N2 C2 C1 115.72(18) . . ?
N2 C2 C3 120.0(2) . . ?
C3 C2 C1 124.23(19) . . ?
C10 C5 C4 116.5(2) . . ?
C10 C5 C6 119.6(2) . . ?
C4 C5 C6 123.9(2) . . ?
C11 C12 C18 120.8(2) . . ?
C13 C12 C11 117.6(2) . . ?
C13 C12 C18 121.6(2) . . ?
N1 C1 C2 112.21(17) . . ?
N3 C9 C10 115.40(18) . . ?
N3 C9 C8 128.2(2) . . ?
C10 C9 C8 116.37(19) . . ?
C4 C3 C2 118.7(2) . . ?
C3 C4 C5 121.1(2) . . ?
C11 C16 C17 121.4(2) . . ?
C15 C16 C11 117.0(2) . . ?
C15 C16 C17 121.6(2) . . ?
C5 C6 C7 112.26(19) . . ?
C6 C7 C8 112.05(19) . . ?
C14 C13 C12 121.2(2) . . ?
C9 C8 C7 109.51(19) . . ?
N1 C19 C20 114.04(18) . . ?
C15 C14 C13 119.8(2) . . ?
C14 C15 C16 121.7(2) . . ?
N1 C21 C22 115.9(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.994
_oxdiff_exptl_absorpt_empirical_full_min 0.564
####################################################################### 
# 
# 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_Ni3
_database_code_depnum_ccdc_archive 'CCDC 2005998'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-05-27 deposited with the CCDC.	2020-09-11 downloaded from the CCDC.
;
_audit_creation_date             2019-06-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H37 Cl2 N3 Ni'
_chemical_formula_sum            'C26 H37 Cl2 N3 Ni'
_chemical_formula_weight         521.19
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'C H N Ni Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.5112(2)
_cell_length_b                   10.9618(3)
_cell_length_c                   12.9408(2)
_cell_angle_alpha                94.937(2)
_cell_angle_beta                 95.5750(10)
_cell_angle_gamma                92.089(2)
_cell_volume                     1336.48(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13349
_cell_measurement_temperature    170.00(11)
_cell_measurement_theta_max      75.2230
_cell_measurement_theta_min      4.0420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.011
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16013
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.504
_diffrn_reflns_theta_min         4.052
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00 -39.00   0.50    0.05    --  -47.20 146.00  14.00   50
  2  ω    -90.00 -58.00   0.50    0.05    --  -47.20-146.00 -36.00   64
  3  ω    -95.00 -62.00   0.50    0.05    --  -47.20 125.00-151.00   66
  4  ω   -101.00 -75.00   0.50    0.05    --  -47.20-125.00 130.00   52
  5  ω     27.00  91.00   0.50    0.05    --   47.20-125.00 130.00  128
  6  ω     45.00 106.00   0.50    0.05    --   47.20-146.00 -36.00  122
  7  ω     67.00  94.00   0.50    0.05    --   47.20 146.00  14.00   54
  8  ω   -116.00 -90.00   0.50    0.05    --  -99.00 125.00-151.00   52
  9  ω   -134.00 -67.00   0.50    0.05    --  -99.00-146.00 -36.00  134
 10  ω   -110.00 -78.00   0.50    0.05    --  -99.00 146.00  14.00   64
 11  ω    102.00 131.00   0.50    0.05    --  103.25-146.00 -36.00   58
 12  ω    123.00 148.00   0.50    0.05    --  103.25 125.00-151.00   50
 13  ω     99.00 140.00   0.50    0.05    --  103.25 146.00  14.00   82
 14  ω     32.00 112.00   0.50    0.05    --  103.25-125.00 130.00  160
 15  ω   -120.00 -25.00   0.50    0.05    --  -47.20 -77.00 -30.00  190
 16  ω    -59.00  24.00   0.50    0.05    --  -47.20  19.00 -60.00  166
 17  ω     73.00 114.00   0.50    0.05    --   47.20  38.00 -60.00   82
 18  ω   -111.00 -86.00   0.50    0.05    --  -99.00  30.00  90.00   50
 19  ω    -70.00 -25.00   0.50    0.05    --  -99.00  30.00  90.00   90
 20  ω   -162.00 -87.00   0.50    0.05    --  -99.00 -30.00-180.00  150
 21  ω   -167.00 -88.00   0.50    0.05    --  -99.00 -45.00 120.00  158
 22  ω     52.00 109.00   0.50    0.05    --  103.25 -94.00  30.00  114
 23  ω     32.00  91.00   0.50    0.05    --  103.25 -61.00-150.00  118
 24  ω     33.00 111.00   0.50    0.05    --  103.25 -45.00  90.00  156
 25  ω     91.00 163.00   0.50    0.05    --  103.25  30.00  30.00  144
 26  ω     33.00  93.00   0.50    0.05    --  103.25 -94.00   0.00  120
 27  ω     31.00 103.00   0.50    0.05    --  103.25 -94.00 -90.00  144
 28  ω     57.00 119.00   0.50    0.05    --  103.25 -61.00  90.00  124
 29  ω     94.00 165.00   0.50    0.05    --  103.25  45.00 -60.00  142
 30  ω    129.00 169.00   0.50    0.05    --  103.25  45.00-150.00   80
 31  ω     77.00 108.00   0.50    0.05    --  103.25 -94.00-180.00   62
 32  ω     36.00  90.00   0.50    0.05    --  103.25 -45.00 -90.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0111570000
_diffrn_orient_matrix_UB_12      0.0264646000
_diffrn_orient_matrix_UB_13      0.1177100000
_diffrn_orient_matrix_UB_21      -0.1597321000
_diffrn_orient_matrix_UB_22      0.0174987000
_diffrn_orient_matrix_UB_23      -0.0221973000
_diffrn_orient_matrix_UB_31      -0.0300162000
_diffrn_orient_matrix_UB_32      -0.1375963000
_diffrn_orient_matrix_UB_33      0.0087143000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4985
_reflns_number_total             5313
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         5313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.112
_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)+(0.0420P)²+0.6890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0886
_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:
 C20(H20), C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C23(H23A,H23B), C25(H25A,H25B), C6(H6A,H6B), C8(H8A,H8B), C7(H7A,
 H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C14(H14), C13(H13), C15(H15)
2.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C21(H21A,H21B,H21C), C19(H19A,H19B,
 H19C), C22(H22A,H22B,H22C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.21410(3) 0.72123(2) 0.36702(2) 0.02366(9) Uani 1 1 d . . . . .
Cl1 Cl 0.14482(4) 0.91517(4) 0.34173(3) 0.03216(11) Uani 1 1 d . . . . .
Cl2 Cl 0.03171(4) 0.58512(4) 0.32298(3) 0.03562(11) Uani 1 1 d . . . . .
N2 N 0.41200(13) 0.77510(12) 0.41887(10) 0.0241(3) Uani 1 1 d . . . . .
N3 N 0.32780(13) 0.68522(12) 0.22905(10) 0.0239(3) Uani 1 1 d . . . . .
N1 N 0.20220(14) 0.73367(12) 0.53682(10) 0.0267(3) Uani 1 1 d . . . . .
C10 C 0.50947(16) 0.77651(14) 0.35034(13) 0.0259(3) Uani 1 1 d . . . . .
C2 C 0.44367(17) 0.81793(14) 0.51760(13) 0.0274(3) Uani 1 1 d . . . . .
C11 C 0.27448(16) 0.62378(16) 0.12891(12) 0.0264(3) Uani 1 1 d . . . . .
C9 C 0.45824(16) 0.72318(15) 0.24408(13) 0.0272(3) Uani 1 1 d . . . . .
C5 C 0.64758(17) 0.82151(15) 0.37844(14) 0.0303(3) Uani 1 1 d . . . . .
C12 C 0.20546(17) 0.69172(17) 0.05386(13) 0.0312(4) Uani 1 1 d . . . . .
C1 C 0.32181(18) 0.81713(16) 0.58374(13) 0.0314(4) Uani 1 1 d . . . . .
H1A H 0.354584 0.792180 0.651750 0.038 Uiso 1 1 calc R . . . .
H1B H 0.288899 0.899636 0.593669 0.038 Uiso 1 1 calc R . . . .
C3 C 0.57999(18) 0.86582(16) 0.55218(14) 0.0323(4) Uani 1 1 d . . . . .
H3 H 0.602211 0.897042 0.621200 0.039 Uiso 1 1 calc R . . . .
C16 C 0.28871(18) 0.49750(16) 0.11151(13) 0.0300(3) Uani 1 1 d . . . . .
C23 C 0.21328(19) 0.60933(16) 0.57408(14) 0.0331(4) Uani 1 1 d . . . . .
H23A H 0.126657 0.561658 0.549746 0.040 Uiso 1 1 calc R . . . .
H23B H 0.221117 0.617315 0.649678 0.040 Uiso 1 1 calc R . . . .
C4 C 0.68062(18) 0.86620(16) 0.48303(15) 0.0341(4) Uani 1 1 d . . . . .
H4 H 0.771963 0.896520 0.505913 0.041 Uiso 1 1 calc R . . . .
C25 C 0.06497(19) 0.78462(18) 0.56346(14) 0.0349(4) Uani 1 1 d . . . . .
H25A H -0.011559 0.730156 0.529437 0.042 Uiso 1 1 calc R . . . .
H25B H 0.055732 0.863175 0.534804 0.042 Uiso 1 1 calc R . . . .
C20 C 0.3659(2) 0.42258(17) 0.19120(15) 0.0381(4) Uani 1 1 d . . . . .
H20 H 0.407166 0.479856 0.249489 0.046 Uiso 1 1 calc R . . . .
C14 C 0.1588(2) 0.5029(2) -0.05830(14) 0.0418(5) Uani 1 1 d . . . . .
H14 H 0.118824 0.462060 -0.120797 0.050 Uiso 1 1 calc R . . . .
C13 C 0.14873(19) 0.6277(2) -0.04006(14) 0.0399(4) Uani 1 1 d . . . . .
H13 H 0.103039 0.670624 -0.091457 0.048 Uiso 1 1 calc R . . . .
C17 C 0.1892(2) 0.82811(18) 0.07316(15) 0.0383(4) Uani 1 1 d . . . . .
H17 H 0.235986 0.854470 0.142745 0.046 Uiso 1 1 calc R . . . .
C15 C 0.22859(19) 0.43890(18) 0.01663(14) 0.0369(4) Uani 1 1 d . . . . .
H15 H 0.235774 0.354703 0.003676 0.044 Uiso 1 1 calc R . . . .
C24 C 0.3370(2) 0.53963(18) 0.53875(17) 0.0413(4) Uani 1 1 d . . . . .
H24A H 0.331301 0.532171 0.463987 0.062 Uiso 1 1 calc GR . . . .
H24B H 0.334489 0.459452 0.563272 0.062 Uiso 1 1 calc GR . . . .
H24C H 0.423823 0.583020 0.566581 0.062 Uiso 1 1 calc GR . . . .
C6 C 0.75100(18) 0.82233(19) 0.29789(17) 0.0420(4) Uani 1 1 d . . . . .
H6A H 0.807495 0.750604 0.301209 0.050 Uiso 1 1 calc R . . . .
H6B H 0.814246 0.894485 0.312666 0.050 Uiso 1 1 calc R . . . .
C8 C 0.5644(2) 0.7166(2) 0.16604(16) 0.0421(5) Uani 1 1 d . . . . .
H8A H 0.516422 0.719394 0.096665 0.051 Uiso 1 1 calc R . . . .
H8B H 0.611016 0.639527 0.168037 0.051 Uiso 1 1 calc R . . . .
C26 C 0.0469(2) 0.8023(2) 0.67949(16) 0.0464(5) Uani 1 1 d . . . . .
H26A H -0.042006 0.838325 0.689009 0.070 Uiso 1 1 calc GR . . . .
H26B H 0.122424 0.855462 0.714486 0.070 Uiso 1 1 calc GR . . . .
H26C H 0.048791 0.724351 0.708034 0.070 Uiso 1 1 calc GR . . . .
C7 C 0.6746(2) 0.8225(2) 0.18843(18) 0.0488(5) Uani 1 1 d . . . . .
H7A H 0.628675 0.899505 0.182153 0.059 Uiso 1 1 calc R . . . .
H7B H 0.742835 0.815512 0.137450 0.059 Uiso 1 1 calc R . . . .
C21 C 0.4871(2) 0.3544(2) 0.1463(2) 0.0559(6) Uani 1 1 d . . . . .
H21A H 0.449188 0.292379 0.092987 0.084 Uiso 1 1 calc GR . . . .
H21B H 0.540475 0.316689 0.200872 0.084 Uiso 1 1 calc GR . . . .
H21C H 0.547762 0.411224 0.117068 0.084 Uiso 1 1 calc GR . . . .
C19 C 0.0332(2) 0.8568(2) 0.07335(19) 0.0529(5) Uani 1 1 d . . . . .
H19A H -0.014496 0.836248 0.004870 0.079 Uiso 1 1 calc GR . . . .
H19B H 0.025224 0.942484 0.093094 0.079 Uiso 1 1 calc GR . . . .
H19C H -0.009287 0.809531 0.122226 0.079 Uiso 1 1 calc GR . . . .
C22 C 0.2645(3) 0.3344(2) 0.2341(2) 0.0642(7) Uani 1 1 d . . . . .
H22A H 0.189640 0.379056 0.262007 0.096 Uiso 1 1 calc GR . . . .
H22B H 0.314378 0.293636 0.288315 0.096 Uiso 1 1 calc GR . . . .
H22C H 0.225372 0.274813 0.179209 0.096 Uiso 1 1 calc GR . . . .
C18 C 0.2612(3) 0.9001(2) -0.0053(2) 0.0627(7) Uani 1 1 d . . . . .
H18A H 0.359556 0.882354 -0.002052 0.094 Uiso 1 1 calc GR . . . .
H18B H 0.252227 0.986358 0.011451 0.094 Uiso 1 1 calc GR . . . .
H18C H 0.216915 0.876778 -0.074371 0.094 Uiso 1 1 calc GR . . . .


_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 Cl1 2.2893(5) . ?
Ni1 Cl2 2.2434(4) . ?
Ni1 N2 1.9868(13) . ?
Ni1 N3 2.1905(13) . ?
Ni1 N1 2.2040(14) . ?
N2 C10 1.344(2) . ?
N2 C2 1.325(2) . ?
N3 C11 1.445(2) . ?
N3 C9 1.285(2) . ?
N1 C1 1.481(2) . ?
N1 C23 1.488(2) . ?
N1 C25 1.497(2) . ?
C10 C9 1.477(2) . ?
C10 C5 1.389(2) . ?
C2 C1 1.506(2) . ?
C2 C3 1.398(2) . ?
C11 C12 1.402(2) . ?
C11 C16 1.397(2) . ?
C9 C8 1.495(2) . ?
C5 C4 1.401(3) . ?
C5 C6 1.502(3) . ?
C12 C13 1.399(3) . ?
C12 C17 1.511(3) . ?
C3 C4 1.373(3) . ?
C16 C20 1.523(2) . ?
C16 C15 1.396(2) . ?
C23 C24 1.513(3) . ?
C25 C26 1.525(3) . ?
C20 C21 1.531(3) . ?
C20 C22 1.517(3) . ?
C14 C13 1.377(3) . ?
C14 C15 1.378(3) . ?
C17 C19 1.528(3) . ?
C17 C18 1.535(3) . ?
C6 C7 1.528(3) . ?
C8 C7 1.524(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
Cl2 Ni1 Cl1 110.193(19) . . ?
N2 Ni1 Cl1 94.28(4) . . ?
N2 Ni1 Cl2 155.52(4) . . ?
N2 Ni1 N3 77.02(5) . . ?
N2 Ni1 N1 79.19(5) . . ?
N3 Ni1 Cl1 99.47(4) . . ?
N3 Ni1 Cl2 98.49(4) . . ?
N3 Ni1 N1 151.97(5) . . ?
N1 Ni1 Cl1 96.87(4) . . ?
N1 Ni1 Cl2 97.02(4) . . ?
C10 N2 Ni1 118.73(11) . . ?
C2 N2 Ni1 120.04(11) . . ?
C2 N2 C10 121.01(14) . . ?
C11 N3 Ni1 128.07(10) . . ?
C9 N3 Ni1 112.93(11) . . ?
C9 N3 C11 118.99(13) . . ?
C1 N1 Ni1 106.22(10) . . ?
C1 N1 C23 111.49(13) . . ?
C1 N1 C25 110.09(14) . . ?
C23 N1 Ni1 109.41(10) . . ?
C23 N1 C25 108.98(13) . . ?
C25 N1 Ni1 110.64(10) . . ?
N2 C10 C9 114.33(13) . . ?
N2 C10 C5 122.49(15) . . ?
C5 C10 C9 123.17(15) . . ?
N2 C2 C1 115.06(14) . . ?
N2 C2 C3 120.19(16) . . ?
C3 C2 C1 124.65(15) . . ?
C12 C11 N3 119.07(15) . . ?
C16 C11 N3 118.78(14) . . ?
C16 C11 C12 122.11(15) . . ?
N3 C9 C10 116.52(14) . . ?
N3 C9 C8 126.91(15) . . ?
C10 C9 C8 116.55(14) . . ?
C10 C5 C4 116.25(16) . . ?
C10 C5 C6 119.96(16) . . ?
C4 C5 C6 123.78(16) . . ?
C11 C12 C17 122.02(16) . . ?
C13 C12 C11 117.34(17) . . ?
C13 C12 C17 120.63(16) . . ?
N1 C1 C2 112.70(13) . . ?
C4 C3 C2 119.18(16) . . ?
C11 C16 C20 122.87(15) . . ?
C15 C16 C11 117.73(16) . . ?
C15 C16 C20 119.39(16) . . ?
N1 C23 C24 114.51(14) . . ?
C3 C4 C5 120.88(15) . . ?
N1 C25 C26 115.47(15) . . ?
C16 C20 C21 111.85(16) . . ?
C22 C20 C16 111.27(18) . . ?
C22 C20 C21 110.84(18) . . ?
C13 C14 C15 119.58(17) . . ?
C14 C13 C12 121.68(17) . . ?
C12 C17 C19 110.57(17) . . ?
C12 C17 C18 112.04(18) . . ?
C19 C17 C18 111.39(18) . . ?
C14 C15 C16 121.53(18) . . ?
C5 C6 C7 111.06(15) . . ?
C9 C8 C7 111.06(16) . . ?
C8 C7 C6 110.95(18) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.521
_oxdiff_exptl_absorpt_empirical_full_min 0.675
#==END
