# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1887721'
loop_
_audit_author_name
_audit_author_address
'Bappaditya Goswami'
;IISER Kolkata
India
;
_audit_update_record             
;
2019-11-14 deposited with the CCDC.	2020-04-16 downloaded from the CCDC.
;
_audit_creation_date             2019-11-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        1
_chemical_formula_moiety         'C24 H28 Cl2 N4 Ni'
_chemical_formula_sum            'C24 H28 Cl2 N4 Ni'
_chemical_formula_weight         502.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.4290(5)
_cell_length_b                   10.4037(8)
_cell_length_c                   12.8727(8)
_cell_angle_alpha                107.115(7)
_cell_angle_beta                 90.214(5)
_cell_angle_gamma                100.707(6)
_cell_volume                     1183.54(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3978
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      26.7470
_cell_measurement_theta_min      2.2270
_exptl_absorpt_coefficient_mu    1.064
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.34
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7169
_diffrn_reflns_theta_full        27.12
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         1.66
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.859
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  90.00   1.00   10.00    --   25.18  57.00   0.00   94
  2  ω      8.00  89.00   1.00   10.00    --   25.18  77.00-120.00   81
  3  ω     85.00 113.00   1.00   10.00    --   25.18 178.00-120.00   28
  4  ω    -34.00  79.00   1.00   10.00    --   25.18 -38.00  90.00  113
  5  ω     -5.00  32.00   1.00   10.00    --  -23.50 -99.00 -30.00   37
  6  ω    -49.00  34.00   1.00   10.00    --   25.18 -38.00  30.00   83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3893
_reflns_number_total             4489
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         4489
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0219P)²+0.6964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0862
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Fixed occupancy and ADP/Uiso:
 H4
2.b Ternary CH refined with riding coordinates:
 C19(H19), C22(H22)
2.c Secondary CH2 refined with riding coordinates:
 C12(H12a,H12b)
2.d Aromatic/amide H refined with riding coordinates:
 C17(H17), C16(H16), C15(H15), C8(H8), C9(H9), C3(H3), C10(H10), C1(H1),
 C5(H5), C4(H4a), C2(H2)
2.e Idealised Me refined as rotating group:
 C23(H23a,H23b,H23c), C24(H24a,H24b,H24c), C20(H20a,H20b,H20c), C21(H21a,H21b,
 H21c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Ni1 Ni 0.34164(3) 0.46706(3) 0.73645(3) 0.01503(10) Uani 1 d . . .
Cl2 Cl 0.13535(6) 0.35238(6) 0.77771(5) 0.02236(16) Uani 1 d . . .
Cl1 Cl 0.37030(7) 0.61460(6) 0.63451(5) 0.02340(16) Uani 1 d . . .
N4 N 0.4027(2) 0.3105(2) 0.59795(17) 0.0156(5) Uani 1 d . . .
H4 H 0.397(3) 0.360(3) 0.561(2) 0.019 Uiso 1 d . . .
N3 N 0.5397(2) 0.4703(2) 0.78548(16) 0.0148(4) Uani 1 d . . .
N1 N 0.3796(2) 0.6259(2) 0.89026(16) 0.0160(4) Uani 1 d . . .
N2 N 0.4978(2) 0.6405(2) 0.94355(16) 0.0171(5) Uani 1 d . . .
C7 C 0.5893(3) 0.5543(3) 0.8848(2) 0.0161(5) Uani 1 d . . .
C17 C 0.1390(3) 0.0368(3) 0.3977(2) 0.0184(5) Uani 1 d . . .
H17 H 0.0810 0.0256 0.3340 0.022 Uiso 1 calc . . R
C16 C 0.1335(3) -0.0731(3) 0.4381(2) 0.0197(6) Uani 1 d . . .
H16 H 0.0758 -0.1598 0.4008 0.024 Uiso 1 calc . . R
C12 C 0.5586(3) 0.3061(3) 0.6118(2) 0.0166(5) Uani 1 d . . .
H12A H 0.6124 0.3394 0.5558 0.020 Uiso 1 calc . . R
H12B H 0.5688 0.2100 0.6005 0.020 Uiso 1 calc . . R
C11 C 0.6236(3) 0.3928(2) 0.7234(2) 0.0152(5) Uani 1 d . . .
C18 C 0.2277(3) 0.1640(3) 0.4483(2) 0.0163(5) Uani 1 d . . .
C15 C 0.2132(3) -0.0551(3) 0.5339(2) 0.0192(6) Uani 1 d . . .
H15 H 0.2094 -0.1309 0.5615 0.023 Uiso 1 calc . . R
C19 C 0.2266(3) 0.2803(3) 0.3990(2) 0.0195(6) Uani 1 d . . .
H19 H 0.3135 0.3532 0.4314 0.023 Uiso 1 calc . . R
C22 C 0.3711(3) 0.0848(3) 0.7006(2) 0.0168(5) Uani 1 d . . .
H22 H 0.4184 0.1829 0.7346 0.020 Uiso 1 calc . . R
C8 C 0.7252(3) 0.5621(3) 0.9289(2) 0.0197(6) Uani 1 d . . .
H8 H 0.7575 0.6207 1.0000 0.024 Uiso 1 calc . . R
C9 C 0.8133(3) 0.4809(3) 0.8651(2) 0.0214(6) Uani 1 d . . .
H9 H 0.9075 0.4827 0.8926 0.026 Uiso 1 calc . . R
C14 C 0.2990(2) 0.0711(2) 0.5908(2) 0.0157(5) Uani 1 d . . .
C6 C 0.2843(3) 0.7112(3) 0.9446(2) 0.0178(5) Uani 1 d . . .
C3 C 0.0855(3) 0.8655(3) 1.0418(2) 0.0266(6) Uani 1 d . . .
H3 H 0.0165 0.9178 1.0756 0.032 Uiso 1 calc . . R
C10 C 0.7636(3) 0.3974(3) 0.7615(2) 0.0200(6) Uani 1 d . . .
H10 H 0.8243 0.3437 0.7168 0.024 Uiso 1 calc . . R
C13 C 0.3090(2) 0.1792(2) 0.54427(19) 0.0144(5) Uani 1 d . . .
C23 C 0.4871(3) -0.0030(3) 0.6877(2) 0.0222(6) Uani 1 d . . .
H23A H 0.4441 -0.0987 0.6488 0.033 Uiso 1 calc . . GR
H23B H 0.5268 0.0028 0.7597 0.033 Uiso 1 calc . . GR
H23C H 0.5647 0.0305 0.6462 0.033 Uiso 1 calc . . GR
C1 C 0.1634(3) 0.7139(3) 0.8832(2) 0.0228(6) Uani 1 d . . .
H1 H 0.1487 0.6623 0.8083 0.027 Uiso 1 calc . . R
C24 C 0.2597(3) 0.0430(3) 0.7775(2) 0.0244(6) Uani 1 d . . .
H24A H 0.1812 0.0939 0.7819 0.037 Uiso 1 calc . . GR
H24B H 0.3068 0.0640 0.8502 0.037 Uiso 1 calc . . GR
H24C H 0.2202 -0.0556 0.7495 0.037 Uiso 1 calc . . GR
C5 C 0.3060(3) 0.7869(3) 1.0539(2) 0.0237(6) Uani 1 d . . .
H5 H 0.3896 0.7864 1.0951 0.028 Uiso 1 calc . . R
C4 C 0.2058(3) 0.8628(3) 1.1023(2) 0.0289(7) Uani 1 d . . .
H4A H 0.2193 0.9133 1.1774 0.035 Uiso 1 calc . . R
C2 C 0.0651(3) 0.7929(3) 0.9328(2) 0.0261(6) Uani 1 d . . .
H2 H -0.0167 0.7970 0.8915 0.031 Uiso 1 calc . . R
C20 C 0.2381(3) 0.2352(3) 0.2757(2) 0.0337(7) Uani 1 d . . .
H20A H 0.3283 0.2017 0.2586 0.051 Uiso 1 calc . . GR
H20B H 0.2375 0.3132 0.2480 0.051 Uiso 1 calc . . GR
H20C H 0.1557 0.1616 0.2416 0.051 Uiso 1 calc . . GR
C21 C 0.0933(3) 0.3436(3) 0.4298(3) 0.0411(8) Uani 1 d . . .
H21A H 0.0060 0.2752 0.3978 0.062 Uiso 1 calc . . GR
H21B H 0.0982 0.4225 0.4022 0.062 Uiso 1 calc . . GR
H21C H 0.0900 0.3738 0.5093 0.062 Uiso 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 Cl2 2.2376(7) . ?
Ni1 Cl1 2.2771(7) . ?
Ni1 N4 2.193(2) . ?
Ni1 N3 1.961(2) . ?
Ni1 N1 2.152(2) . ?
N4 H4 0.80(3) . ?
N4 C12 1.491(3) . ?
N4 C13 1.454(3) . ?
N3 C7 1.343(3) . ?
N3 C11 1.332(3) . ?
N1 N2 1.267(3) . ?
N1 C6 1.421(3) . ?
N2 C7 1.419(3) . ?
C7 C8 1.378(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.381(4) . ?
C17 C18 1.397(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.388(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.510(3) . ?
C11 C10 1.394(3) . ?
C18 C19 1.525(4) . ?
C18 C13 1.403(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.397(3) . ?
C19 H19 1.0000 . ?
C19 C20 1.527(4) . ?
C19 C21 1.526(4) . ?
C22 H22 1.0000 . ?
C22 C14 1.523(3) . ?
C22 C23 1.530(3) . ?
C22 C24 1.538(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(4) . ?
C14 C13 1.410(3) . ?
C6 C1 1.394(4) . ?
C6 C5 1.388(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(4) . ?
C3 C2 1.377(4) . ?
C10 H10 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C1 H1 0.9500 . ?
C1 C2 1.387(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C4 1.377(4) . ?
C4 H4A 0.9500 . ?
C2 H2 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Ni1 Cl1 128.19(3) . . ?
N4 Ni1 Cl2 101.41(6) . . ?
N4 Ni1 Cl1 88.93(6) . . ?
N3 Ni1 Cl2 127.89(6) . . ?
N3 Ni1 Cl1 103.87(6) . . ?
N3 Ni1 N4 79.42(8) . . ?
N3 Ni1 N1 75.49(8) . . ?
N1 Ni1 Cl2 95.85(6) . . ?
N1 Ni1 Cl1 94.75(6) . . ?
N1 Ni1 N4 154.80(8) . . ?
Ni1 N4 H4 88(2) . . ?
C12 N4 Ni1 110.11(14) . . ?
C12 N4 H4 107.8(19) . . ?
C13 N4 Ni1 123.77(15) . . ?
C13 N4 H4 107(2) . . ?
C13 N4 C12 115.34(19) . . ?
C7 N3 Ni1 117.55(16) . . ?
C11 N3 Ni1 121.93(17) . . ?
C11 N3 C7 120.5(2) . . ?
N2 N1 Ni1 116.70(16) . . ?
N2 N1 C6 114.8(2) . . ?
C6 N1 Ni1 128.28(16) . . ?
N1 N2 C7 112.4(2) . . ?
N3 C7 N2 117.5(2) . . ?
N3 C7 C8 122.6(2) . . ?
C8 C7 N2 119.9(2) . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.6(2) . . ?
C18 C17 H17 119.2 . . ?
C17 C16 H16 120.4 . . ?
C17 C16 C15 119.2(2) . . ?
C15 C16 H16 120.4 . . ?
N4 C12 H12A 109.2 . . ?
N4 C12 H12B 109.2 . . ?
N4 C12 C11 111.85(19) . . ?
H12A C12 H12B 107.9 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
N3 C11 C12 116.0(2) . . ?
N3 C11 C10 120.2(2) . . ?
C10 C11 C12 123.8(2) . . ?
C17 C18 C19 118.3(2) . . ?
C17 C18 C13 118.1(2) . . ?
C13 C18 C19 123.5(2) . . ?
C16 C15 H15 119.1 . . ?
C16 C15 C14 121.8(2) . . ?
C14 C15 H15 119.1 . . ?
C18 C19 H19 107.4 . . ?
C18 C19 C20 112.5(2) . . ?
C18 C19 C21 110.7(2) . . ?
C20 C19 H19 107.4 . . ?
C21 C19 H19 107.4 . . ?
C21 C19 C20 111.2(2) . . ?
C14 C22 H22 108.4 . . ?
C14 C22 C23 111.3(2) . . ?
C14 C22 C24 111.3(2) . . ?
C23 C22 H22 108.4 . . ?
C23 C22 C24 109.0(2) . . ?
C24 C22 H22 108.4 . . ?
C7 C8 H8 121.3 . . ?
C7 C8 C9 117.4(2) . . ?
C9 C8 H8 121.3 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C15 C14 C22 118.1(2) . . ?
C15 C14 C13 117.6(2) . . ?
C13 C14 C22 124.3(2) . . ?
C1 C6 N1 116.7(2) . . ?
C5 C6 N1 122.9(2) . . ?
C5 C6 C1 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(3) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 C11 119.3(2) . . ?
C9 C10 H10 120.3 . . ?
C18 C13 N4 119.1(2) . . ?
C18 C13 C14 121.4(2) . . ?
C14 C13 N4 119.5(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C6 C1 H1 120.5 . . ?
C2 C1 C6 119.1(2) . . ?
C2 C1 H1 120.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C6 C5 H5 120.2 . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 H5 120.2 . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4A 120.0 . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_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 1.356
_oxdiff_exptl_absorpt_empirical_full_min 0.813
# start Validation Reply Form
_vrf_PLAT029_1                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.859 Why?  
RESPONSE: Data collection was performed at 100 K and
reflections were severely overlapped with peaks from ice
that is why they were discarded as outliers.
;
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1887736'
loop_
_audit_author_name
_audit_author_address
'Bappaditya Goswami'
;IISER Kolkata
India
;
_audit_update_record             
;
2020-04-05 deposited with the CCDC.	2020-04-16 downloaded from the CCDC.
;
_audit_creation_date             2020-03-25
_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         'C20 H20 Cl2 N4 Ni'
_chemical_formula_sum            'C20 H20 Cl2 N4 Ni'
_chemical_formula_weight         446.01
_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 0.0181 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                   9.0074(5)
_cell_length_b                   9.9859(6)
_cell_length_c                   11.7946(6)
_cell_angle_alpha                87.050(4)
_cell_angle_beta                 75.671(4)
_cell_angle_gamma                71.025(5)
_cell_volume                     971.54(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5034
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      66.1110
_cell_measurement_theta_min      3.8720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.064
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6286
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        66.252
_diffrn_reflns_theta_max         66.252
_diffrn_reflns_theta_min         3.870
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     30.00 123.00   1.00    1.00    --   67.17  61.00  60.00   93
  2  ω     96.00 138.00   1.00    1.00    --   67.17  61.00   0.00   42
  3  ω    106.00 135.00   1.00    1.00    --   67.17  61.00 -30.00   29
  4  ω    112.00 138.00   1.00    1.00    --   67.17 111.00 -30.00   26
  5  ω    133.00 177.00   1.00    1.00    --  108.00 138.00 -90.00   44
  6  ω    132.00 158.00   1.00    1.00    --  108.00 138.00-150.00   26
  7  ω    117.00 152.00   1.00    1.00    --   67.17 111.00-150.00   35
  8  ω    112.00 138.00   1.00    1.00    --  108.00 138.00-180.00   26
  9  ω    104.00 158.00   1.00    1.00    --  108.00 104.00-180.00   54
 10  ω    103.00 148.00   1.00    1.00    --  108.00  84.00-144.00   45
 11  ω    104.00 144.00   1.00    1.00    --  108.00 104.00 -30.00   40
 12  ω     90.00 118.00   1.00    1.00    --  108.00 138.00 -30.00   28
 13  ω     87.00 113.00   1.00    1.00    --  108.00 138.00 -90.00   26
 14  ω     63.00 130.00   1.00    1.00    --   67.17 178.00 -90.00   67
 15  ω     85.00 113.00   1.00    1.00    --   26.33 178.00 -90.00   28
 16  ω     33.00  91.00   1.00    1.00    --   67.17  61.00   0.00   58
 17  ω    101.00 132.00   1.00    1.00    --  108.00 104.00  90.00   31
 18  ω    101.00 177.00   1.00    1.00    --  108.00 104.00 120.00   76
 19  ω    123.00 172.00   1.00    1.00    --  108.00 -32.00 -60.00   49
 20  ω    108.00 147.00   1.00    1.00    --  108.00 -54.00  90.00   39
 21  ω     90.00 116.00   1.00    1.00    --  108.00 -54.00  60.00   26
 22  ω     81.00 133.00   1.00    1.00    --  108.00 -54.00 150.00   52
 23  ω     53.00  89.00   1.00    1.00    --  108.00-104.00  30.00   36
 24  ω     50.00  89.00   1.00    1.00    --  108.00-104.00 -60.00   39
 25  ω     42.00  79.00   1.00    1.00    --  108.00-104.00 -90.00   37
 26  ω     44.00 120.00   1.00    1.00    --  108.00-123.00 -85.80   76
 27  ω     65.00  91.00   1.00    1.00    --  108.00 -89.00-180.00   26
 28  ω     37.00 113.00   1.00    1.00    --   67.17-111.00 -90.00   76
 29  ω     89.00 121.00   1.00    1.00    --   26.33-178.00-180.00   32
 30  ω     56.00  82.00   1.00    1.00    --   26.33-178.00-180.00   26
 31  ω     50.00  80.00   1.00    1.00    --  108.00 -32.00 -60.00   30
 32  ω     28.00 109.00   1.00    1.00    --  108.00-104.00-150.00   81
 33  ω     25.00  74.00   1.00    1.00    --  108.00-104.00   0.00   49
 34  ω     38.00  88.00   1.00    1.00    --  108.00 -54.00  90.00   50
 35  ω     32.00  58.00   1.00    1.00    --  108.00 -54.00  60.00   26
 36  ω     37.00  79.00   1.00    1.00    --  108.00 -65.00  60.00   42
 37  ω     24.00 102.00   1.00    1.00    --  108.00-104.00  60.00   78
 38  ω     23.00  69.00   1.00    1.00    --   26.33 -77.00  30.00   46
 39  ω     23.00 107.00   1.00    1.00    --  108.00-104.00 -30.00   84
 40  ω     44.00 160.00   1.00    1.00    --  108.00  32.00-180.00  116
 41  ω     84.00 126.00   1.00    1.00    --  108.00  54.00 -90.00   42
 42  ω     30.00  55.00   1.00    1.00    --   67.17  61.00 -30.00   25
 43  ω     23.00 143.00   1.00    1.00    --   67.17  45.00 -60.00  120
 44  ω    -19.00 108.00   1.00    1.00    --   26.33  38.00 -30.00  127
 45  ω    -19.00  34.00   1.00    1.00    --   26.33  84.00-144.00   53
 46  ω    -51.00  -5.00   1.00    1.00    --   26.33 -77.00  30.00   46
 47  ω    -18.00  35.00   1.00    1.00    --   67.17 -77.00 120.00   53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3170
_reflns_number_total             3349
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 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         0.946
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      1.045
_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)+(0.1144P)²+0.5782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1554
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Fixed occupancy and ADP/Uiso:
 H006
2.b Secondary CH2 refined with riding coordinates:
 C00B(H00A,H00B)
2.c Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00Q(H00Q)
2.d Idealised Me refined as rotating group:
 C00P(H00C,H00D,H00E), C00R(H00P,H00R,H00S)
;
_atom_sites_solution_hydrogens   mixed
_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
Ni01 Ni 0.54334(5) 0.34959(4) 0.74744(4) 0.0110(2) Uani 1 1 d . . . . .
Cl02 Cl 0.56340(8) 0.14343(7) 0.66809(6) 0.0160(2) Uani 1 1 d . . . . .
Cl03 Cl 0.70576(8) 0.37430(7) 0.86050(6) 0.0166(2) Uani 1 1 d . . . . .
N004 N 0.4036(3) 0.5453(2) 0.7357(2) 0.0108(5) Uani 1 1 d . . . . .
N005 N 0.6122(3) 0.5570(2) 0.5719(2) 0.0142(5) Uani 1 1 d . . . . .
N006 N 0.3412(3) 0.3727(2) 0.9055(2) 0.0124(5) Uani 1 1 d . . . . .
H006 H 0.399(4) 0.387(4) 0.950(3) 0.015 Uiso 1 1 d . . . . .
N007 N 0.6791(3) 0.4306(2) 0.5967(2) 0.0137(5) Uani 1 1 d . . . . .
C008 C 0.4589(3) 0.6215(3) 0.6481(2) 0.0128(6) Uani 1 1 d . . . . .
C009 C 0.8363(3) 0.3638(3) 0.5238(2) 0.0140(6) Uani 1 1 d . . . . .
C00A C 0.2610(3) 0.6013(3) 0.8101(2) 0.0118(6) Uani 1 1 d . . . . .
C00B C 0.2079(3) 0.5062(3) 0.9033(2) 0.0144(6) Uani 1 1 d . . . . .
H00A H 0.171846 0.555989 0.980664 0.017 Uiso 1 1 calc R . . . .
H00B H 0.114886 0.484112 0.888139 0.017 Uiso 1 1 calc R . . . .
C00C C 0.2897(3) 0.2526(3) 0.9487(2) 0.0123(6) Uani 1 1 d . . . . .
C00D C 0.3392(3) 0.1840(3) 1.0465(2) 0.0139(6) Uani 1 1 d . . . . .
C00E C 0.2022(3) 0.2008(3) 0.8889(3) 0.0177(6) Uani 1 1 d . . . . .
C00F C 0.1644(4) 0.7409(3) 0.7992(2) 0.0166(6) Uani 1 1 d . . . . .
H00F H 0.062386 0.780953 0.852701 0.020 Uiso 1 1 calc R . . . .
C00G C 0.9199(4) 0.2274(3) 0.5514(3) 0.0176(6) Uani 1 1 d . . . . .
H00G H 0.872011 0.182036 0.616137 0.021 Uiso 1 1 calc R . . . .
C00H C 1.0730(4) 0.1584(3) 0.4838(3) 0.0222(7) Uani 1 1 d . . . . .
H00H H 1.130611 0.065234 0.502090 0.027 Uiso 1 1 calc R . . . .
C00I C 0.3717(4) 0.7600(3) 0.6312(3) 0.0180(6) Uani 1 1 d . . . . .
H00I H 0.412887 0.812884 0.569254 0.022 Uiso 1 1 calc R . . . .
C00J C 1.0598(4) 0.3608(3) 0.3619(3) 0.0208(6) Uani 1 1 d . . . . .
H00J H 1.108456 0.405491 0.297046 0.025 Uiso 1 1 calc R . . . .
C00K C 0.2960(4) 0.0640(3) 1.0845(3) 0.0204(7) Uani 1 1 d . . . . .
H00K H 0.328720 0.016268 1.150385 0.025 Uiso 1 1 calc R . . . .
C00L C 0.1604(4) 0.0824(3) 0.9320(3) 0.0240(7) Uani 1 1 d . . . . .
H00L H 0.098045 0.047857 0.893992 0.029 Uiso 1 1 calc R . . . .
C00M C 0.9064(4) 0.4318(3) 0.4283(2) 0.0176(6) Uani 1 1 d . . . . .
H00M H 0.849305 0.525003 0.409700 0.021 Uiso 1 1 calc R . . . .
C00N C 1.1434(4) 0.2248(3) 0.3892(3) 0.0216(7) Uani 1 1 d . . . . .
H00N H 1.248881 0.176942 0.343105 0.026 Uiso 1 1 calc R . . . .
C00O C 0.2067(4) 0.0134(3) 1.0283(3) 0.0234(7) Uani 1 1 d . . . . .
H00O H 0.177366 -0.067854 1.055606 0.028 Uiso 1 1 calc R . . . .
C00P C 0.4391(4) 0.2342(3) 1.1094(2) 0.0175(6) Uani 1 1 d . . . . .
H00C H 0.536219 0.241421 1.053118 0.026 Uiso 1 1 calc GR . . . .
H00D H 0.470927 0.166519 1.169168 0.026 Uiso 1 1 calc GR . . . .
H00E H 0.375005 0.327344 1.146917 0.026 Uiso 1 1 calc GR . . . .
C00Q C 0.2212(4) 0.8190(3) 0.7084(3) 0.0200(6) Uani 1 1 d . . . . .
H00Q H 0.157093 0.913438 0.698842 0.024 Uiso 1 1 calc R . . . .
C00R C 0.1564(4) 0.2641(4) 0.7782(3) 0.0240(7) Uani 1 1 d . . . . .
H00P H 0.046480 0.332038 0.798159 0.036 Uiso 1 1 calc GR . . . .
H00R H 0.160664 0.188580 0.726468 0.036 Uiso 1 1 calc GR . . . .
H00S H 0.232467 0.312809 0.738311 0.036 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
Ni01 Cl02 2.2404(8) . ?
Ni01 Cl03 2.2835(8) . ?
Ni01 N004 1.971(2) . ?
Ni01 N006 2.222(2) . ?
Ni01 N007 2.174(2) . ?
N004 C008 1.343(4) . ?
N004 C00A 1.326(4) . ?
N005 N007 1.264(3) . ?
N005 C008 1.413(4) . ?
N006 H006 0.87(4) . ?
N006 C00B 1.480(3) . ?
N006 C00C 1.448(4) . ?
N007 C009 1.425(4) . ?
C008 C00I 1.384(4) . ?
C009 C00G 1.392(4) . ?
C009 C00M 1.407(4) . ?
C00A C00B 1.506(4) . ?
C00A C00F 1.402(4) . ?
C00B H00A 0.9900 . ?
C00B H00B 0.9900 . ?
C00C C00D 1.405(4) . ?
C00C C00E 1.401(4) . ?
C00D C00K 1.396(4) . ?
C00D C00P 1.508(4) . ?
C00E C00L 1.390(5) . ?
C00E C00R 1.512(4) . ?
C00F H00F 0.9500 . ?
C00F C00Q 1.385(4) . ?
C00G H00G 0.9500 . ?
C00G C00H 1.381(4) . ?
C00H H00H 0.9500 . ?
C00H C00N 1.391(5) . ?
C00I H00I 0.9500 . ?
C00I C00Q 1.393(4) . ?
C00J H00J 0.9500 . ?
C00J C00M 1.382(4) . ?
C00J C00N 1.387(5) . ?
C00K H00K 0.9500 . ?
C00K C00O 1.380(5) . ?
C00L H00L 0.9500 . ?
C00L C00O 1.381(5) . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00P H00C 0.9800 . ?
C00P H00D 0.9800 . ?
C00P H00E 0.9800 . ?
C00Q H00Q 0.9500 . ?
C00R H00P 0.9800 . ?
C00R H00R 0.9800 . ?
C00R H00S 0.9800 . ?

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
Cl02 Ni01 Cl03 124.38(3) . . ?
N004 Ni01 Cl02 132.08(7) . . ?
N004 Ni01 Cl03 103.47(7) . . ?
N004 Ni01 N006 78.14(9) . . ?
N004 Ni01 N007 75.65(9) . . ?
N006 Ni01 Cl02 101.83(7) . . ?
N006 Ni01 Cl03 90.48(7) . . ?
N007 Ni01 Cl02 99.02(7) . . ?
N007 Ni01 Cl03 91.24(6) . . ?
N007 Ni01 N006 153.40(9) . . ?
C008 N004 Ni01 117.04(18) . . ?
C00A N004 Ni01 122.30(19) . . ?
C00A N004 C008 120.7(2) . . ?
N007 N005 C008 113.2(2) . . ?
Ni01 N006 H006 91(2) . . ?
C00B N006 Ni01 110.50(17) . . ?
C00B N006 H006 108(2) . . ?
C00C N006 Ni01 120.67(17) . . ?
C00C N006 H006 108(2) . . ?
C00C N006 C00B 114.8(2) . . ?
N005 N007 Ni01 115.82(18) . . ?
N005 N007 C009 114.7(2) . . ?
C009 N007 Ni01 129.46(18) . . ?
N004 C008 N005 118.3(2) . . ?
N004 C008 C00I 122.3(3) . . ?
C00I C008 N005 119.5(3) . . ?
C00G C009 N007 117.2(3) . . ?
C00G C009 C00M 120.7(3) . . ?
C00M C009 N007 122.1(3) . . ?
N004 C00A C00B 116.6(2) . . ?
N004 C00A C00F 120.9(3) . . ?
C00F C00A C00B 122.5(3) . . ?
N006 C00B C00A 111.1(2) . . ?
N006 C00B H00A 109.4 . . ?
N006 C00B H00B 109.4 . . ?
C00A C00B H00A 109.4 . . ?
C00A C00B H00B 109.4 . . ?
H00A C00B H00B 108.0 . . ?
C00D C00C N006 118.4(2) . . ?
C00E C00C N006 120.3(3) . . ?
C00E C00C C00D 121.2(3) . . ?
C00C C00D C00P 122.2(3) . . ?
C00K C00D C00C 118.3(3) . . ?
C00K C00D C00P 119.6(3) . . ?
C00C C00E C00R 123.4(3) . . ?
C00L C00E C00C 117.9(3) . . ?
C00L C00E C00R 118.7(3) . . ?
C00A C00F H00F 120.8 . . ?
C00Q C00F C00A 118.4(3) . . ?
C00Q C00F H00F 120.8 . . ?
C009 C00G H00G 120.3 . . ?
C00H C00G C009 119.4(3) . . ?
C00H C00G H00G 120.3 . . ?
C00G C00H H00H 119.8 . . ?
C00G C00H C00N 120.3(3) . . ?
C00N C00H H00H 119.8 . . ?
C008 C00I H00I 121.3 . . ?
C008 C00I C00Q 117.4(3) . . ?
C00Q C00I H00I 121.3 . . ?
C00M C00J H00J 119.7 . . ?
C00M C00J C00N 120.6(3) . . ?
C00N C00J H00J 119.7 . . ?
C00D C00K H00K 119.3 . . ?
C00O C00K C00D 121.4(3) . . ?
C00O C00K H00K 119.3 . . ?
C00E C00L H00L 119.0 . . ?
C00O C00L C00E 122.1(3) . . ?
C00O C00L H00L 119.0 . . ?
C009 C00M H00M 120.6 . . ?
C00J C00M C009 118.9(3) . . ?
C00J C00M H00M 120.6 . . ?
C00H C00N H00N 119.9 . . ?
C00J C00N C00H 120.1(3) . . ?
C00J C00N H00N 119.9 . . ?
C00K C00O C00L 119.2(3) . . ?
C00K C00O H00O 120.4 . . ?
C00L C00O H00O 120.4 . . ?
C00D C00P H00C 109.5 . . ?
C00D C00P H00D 109.5 . . ?
C00D C00P H00E 109.5 . . ?
H00C C00P H00D 109.5 . . ?
H00C C00P H00E 109.5 . . ?
H00D C00P H00E 109.5 . . ?
C00F C00Q C00I 120.4(3) . . ?
C00F C00Q H00Q 119.8 . . ?
C00I C00Q H00Q 119.8 . . ?
C00E C00R H00P 109.5 . . ?
C00E C00R H00R 109.5 . . ?
C00E C00R H00S 109.5 . . ?
H00P C00R H00R 109.5 . . ?
H00P C00R H00S 109.5 . . ?
H00R C00R H00S 109.5 . . ?

_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
;
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1887738'
loop_
_audit_author_name
_audit_author_address
'Bappaditya Goswami'
;IISER Kolkata
India
;
_audit_update_record             
;
2019-11-14 deposited with the CCDC.	2020-04-16 downloaded from the CCDC.
;
_audit_creation_date             2019-11-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        6
_chemical_formula_moiety         'C23 H21 Cl2 N5 Ni'
_chemical_formula_sum            'C23 H21 Cl2 N5 Ni'
_chemical_formula_weight         497.04
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.1097(5)
_cell_length_b                   10.1284(5)
_cell_length_c                   12.2167(7)
_cell_angle_alpha                90.864(4)
_cell_angle_beta                 100.473(4)
_cell_angle_gamma                101.390(4)
_cell_volume                     1085.07(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4071
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.0420
_cell_measurement_theta_min      2.0390
_exptl_absorpt_coefficient_mu    1.162
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.26
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7174
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.05
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 15.9160
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00 -27.00   1.00   13.00    --  -27.14 -57.00   0.00   31
  2  ω    -57.00 -23.00   1.00   13.00    --  -27.14 -57.00-120.00   34
  3  ω    -11.00 116.00   1.00   13.00    --   28.55  77.00-150.00  127
  4  ω     51.00 126.00   1.00   13.00    --   28.55 178.00-180.00   75
  5  ω    -16.00 108.00   1.00   13.00    --   28.55  77.00 -30.00  124
  6  ω   -103.00 -30.00   1.00   13.00    --  -27.14 -57.00 120.00   73
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4031
_reflns_number_total             4441
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4441
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0278
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0212P)²+0.6156P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0648
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12a,H12b)
2.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C17(H17), C10(H10), C14(H14), C15(H15), C8(H8), C19(H19), C16(H16),
 C23(H23), C9(H9), C1(H1), C2(H2), C5(H5), C4(H4a), C3(H3), C22(H22), C21(H21),
 C20(H20)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Ni1 Ni 0.39937(2) 0.28818(2) 0.673258(18) 0.01222(7) Uani 1 d . . .
Cl1 Cl 0.23838(5) 0.19689(5) 0.80007(4) 0.01871(10) Uani 1 d . . .
Cl2 Cl 0.57735(5) 0.34656(4) 0.54714(4) 0.01767(10) Uani 1 d . . .
N3 N 0.27067(17) 0.15803(14) 0.55526(12) 0.0130(3) Uani 1 d . . .
N1 N 0.48700(17) 0.10819(15) 0.69727(12) 0.0154(3) Uani 1 d . . .
N2 N 0.41628(17) 0.00413(15) 0.63723(13) 0.0169(3) Uani 1 d . . .
N4 N 0.24754(18) 0.41641(16) 0.58760(13) 0.0161(3) Uani 1 d . . .
N5 N 0.53712(17) 0.43004(16) 0.78837(13) 0.0182(3) Uani 1 d . . .
C7 C 0.3001(2) 0.03411(17) 0.55103(15) 0.0153(4) Uani 1 d . . .
C11 C 0.1647(2) 0.19426(18) 0.47909(15) 0.0148(4) Uani 1 d . . .
C18 C 0.2466(2) 0.62841(18) 0.68582(15) 0.0161(4) Uani 1 d . . .
H18 H 0.3319 0.6703 0.6553 0.019 Uiso 1 calc . . R
C13 C 0.1798(2) 0.49312(17) 0.65754(14) 0.0140(4) Uani 1 d . . .
C6 C 0.6016(2) 0.08687(18) 0.78797(15) 0.0153(4) Uani 1 d . . .
C17 C 0.1887(2) 0.70162(19) 0.75850(16) 0.0194(4) Uani 1 d . . .
H17 H 0.2351 0.7935 0.7780 0.023 Uiso 1 calc . . R
C10 C 0.0823(2) 0.10314(18) 0.39241(15) 0.0174(4) Uani 1 d . . .
H10 H 0.0062 0.1289 0.3378 0.021 Uiso 1 calc . . R
C14 C 0.0537(2) 0.43419(18) 0.70149(16) 0.0187(4) Uani 1 d . . .
H14 H 0.0066 0.3424 0.6821 0.022 Uiso 1 calc . . R
C15 C -0.0040(2) 0.50871(19) 0.77366(16) 0.0206(4) Uani 1 d . . .
H15 H -0.0907 0.4678 0.8031 0.025 Uiso 1 calc . . R
C8 C 0.2241(2) -0.06217(18) 0.46818(16) 0.0196(4) Uani 1 d . . .
H8 H 0.2465 -0.1498 0.4665 0.024 Uiso 1 calc . . R
C19 C 0.5917(2) 0.55393(19) 0.75598(17) 0.0213(4) Uani 1 d . . .
H19 H 0.5658 0.5726 0.6797 0.026 Uiso 1 calc . . R
C12 C 0.1393(2) 0.33569(18) 0.49304(16) 0.0202(4) Uani 1 d . . .
H12A H 0.1495 0.3823 0.4233 0.024 Uiso 1 calc . . R
H12B H 0.0338 0.3311 0.5050 0.024 Uiso 1 calc . . R
C16 C 0.0639(2) 0.64226(19) 0.80286(16) 0.0195(4) Uani 1 d . . .
H16 H 0.0252 0.6928 0.8530 0.023 Uiso 1 calc . . R
C23 C 0.5781(2) 0.4049(2) 0.89633(16) 0.0235(4) Uani 1 d . . .
H23 H 0.5402 0.3184 0.9208 0.028 Uiso 1 calc . . R
C9 C 0.1126(2) -0.02511(19) 0.38684(16) 0.0199(4) Uani 1 d . . .
H9 H 0.0578 -0.0879 0.3279 0.024 Uiso 1 calc . . R
C1 C 0.7382(2) 0.1805(2) 0.80622(16) 0.0220(4) Uani 1 d . . .
H1 H 0.7544 0.2523 0.7578 0.026 Uiso 1 calc . . R
C2 C 0.8509(2) 0.1678(2) 0.89648(17) 0.0276(5) Uani 1 d . . .
H2 H 0.9471 0.2282 0.9077 0.033 Uiso 1 calc . . R
C5 C 0.5738(2) -0.01594(19) 0.85963(17) 0.0236(4) Uani 1 d . . .
H5 H 0.4803 -0.0801 0.8458 0.028 Uiso 1 calc . . R
C4 C 0.6854(3) -0.0234(2) 0.95202(18) 0.0294(5) Uani 1 d . . .
H4A H 0.6667 -0.0914 1.0034 0.035 Uiso 1 calc . . R
C3 C 0.8232(2) 0.0674(2) 0.96986(17) 0.0267(5) Uani 1 d . . .
H3 H 0.8993 0.0608 1.0328 0.032 Uiso 1 calc . . R
C22 C 0.6737(2) 0.5008(3) 0.97312(18) 0.0328(5) Uani 1 d . . .
H22 H 0.7029 0.4790 1.0483 0.039 Uiso 1 calc . . R
C21 C 0.7258(2) 0.6275(2) 0.9395(2) 0.0344(6) Uani 1 d . . .
H21 H 0.7897 0.6950 0.9912 0.041 Uiso 1 calc . . R
C20 C 0.6839(2) 0.6549(2) 0.82931(19) 0.0295(5) Uani 1 d . . .
H20 H 0.7178 0.7420 0.8041 0.035 Uiso 1 calc . . R
H4 H 0.317(3) 0.472(2) 0.5568(19) 0.030(6) Uiso 1 d . . .


_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 2.3957(5) . ?
Ni1 Cl2 2.4308(5) . ?
Ni1 N3 1.9769(15) . ?
Ni1 N1 2.1336(15) . ?
Ni1 N4 2.2179(15) . ?
Ni1 N5 2.0499(15) . ?
N3 C7 1.336(2) . ?
N3 C11 1.325(2) . ?
N1 N2 1.265(2) . ?
N1 C6 1.428(2) . ?
N2 C7 1.433(2) . ?
N4 C13 1.441(2) . ?
N4 C12 1.488(2) . ?
N4 H4 0.90(2) . ?
N5 C19 1.348(3) . ?
N5 C23 1.346(2) . ?
C7 C8 1.380(3) . ?
C11 C10 1.394(2) . ?
C11 C12 1.507(2) . ?
C18 H18 0.9500 . ?
C18 C13 1.396(2) . ?
C18 C17 1.386(3) . ?
C13 C14 1.388(3) . ?
C6 C1 1.387(3) . ?
C6 C5 1.385(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.382(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.383(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.398(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C16 H16 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.386(3) . ?
C9 H9 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.390(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.388(3) . ?
C4 H4A 0.9500 . ?
C4 C3 1.381(3) . ?
C3 H3 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.374(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.379(3) . ?
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
Cl1 Ni1 Cl2 170.676(18) . . ?
N3 Ni1 Cl1 89.20(4) . . ?
N3 Ni1 Cl2 87.87(4) . . ?
N3 Ni1 N1 75.33(6) . . ?
N3 Ni1 N4 79.74(6) . . ?
N3 Ni1 N5 176.62(6) . . ?
N1 Ni1 Cl1 84.53(4) . . ?
N1 Ni1 Cl2 86.16(4) . . ?
N1 Ni1 N4 155.04(6) . . ?
N4 Ni1 Cl1 96.53(4) . . ?
N4 Ni1 Cl2 91.66(4) . . ?
N5 Ni1 Cl1 93.94(5) . . ?
N5 Ni1 Cl2 89.21(5) . . ?
N5 Ni1 N1 106.18(6) . . ?
N5 Ni1 N4 98.64(6) . . ?
C7 N3 Ni1 117.63(12) . . ?
C11 N3 Ni1 121.31(12) . . ?
C11 N3 C7 120.95(15) . . ?
N2 N1 Ni1 117.62(12) . . ?
N2 N1 C6 115.70(15) . . ?
C6 N1 Ni1 125.67(11) . . ?
N1 N2 C7 111.86(14) . . ?
Ni1 N4 H4 98.2(15) . . ?
C13 N4 Ni1 116.63(11) . . ?
C13 N4 C12 115.23(15) . . ?
C13 N4 H4 110.1(15) . . ?
C12 N4 Ni1 108.97(11) . . ?
C12 N4 H4 105.8(15) . . ?
C19 N5 Ni1 119.56(13) . . ?
C23 N5 Ni1 122.81(14) . . ?
C23 N5 C19 117.63(17) . . ?
N3 C7 N2 116.92(15) . . ?
N3 C7 C8 122.61(16) . . ?
C8 C7 N2 120.47(16) . . ?
N3 C11 C10 120.21(16) . . ?
N3 C11 C12 116.47(15) . . ?
C10 C11 C12 123.32(16) . . ?
C13 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C13 120.00(17) . . ?
C18 C13 N4 119.16(16) . . ?
C14 C13 N4 121.59(16) . . ?
C14 C13 C18 119.19(16) . . ?
C1 C6 N1 116.71(16) . . ?
C5 C6 N1 121.70(17) . . ?
C5 C6 C1 121.39(17) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.64(17) . . ?
C16 C17 H17 119.7 . . ?
C11 C10 H10 120.4 . . ?
C9 C10 C11 119.28(17) . . ?
C9 C10 H10 120.4 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.33(17) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.34(18) . . ?
C16 C15 H15 119.8 . . ?
C7 C8 H8 121.5 . . ?
C7 C8 C9 117.07(17) . . ?
C9 C8 H8 121.5 . . ?
N5 C19 H19 118.7 . . ?
N5 C19 C20 122.7(2) . . ?
C20 C19 H19 118.7 . . ?
N4 C12 C11 113.34(15) . . ?
N4 C12 H12A 108.9 . . ?
N4 C12 H12B 108.9 . . ?
C11 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C17 C16 C15 119.50(17) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
N5 C23 H23 118.8 . . ?
N5 C23 C22 122.4(2) . . ?
C22 C23 H23 118.8 . . ?
C10 C9 C8 119.87(17) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C6 C1 H1 120.5 . . ?
C6 C1 C2 119.00(18) . . ?
C2 C1 H1 120.5 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.04(19) . . ?
C3 C2 H2 120.0 . . ?
C6 C5 H5 120.7 . . ?
C6 C5 C4 118.70(19) . . ?
C4 C5 H5 120.7 . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 C5 120.50(19) . . ?
C3 C4 H4A 119.7 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.27(18) . . ?
C4 C3 H3 119.9 . . ?
C23 C22 H22 120.3 . . ?
C21 C22 C23 119.4(2) . . ?
C21 C22 H22 120.3 . . ?
C22 C21 H21 120.6 . . ?
C22 C21 C20 118.9(2) . . ?
C20 C21 H21 120.6 . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 119.0(2) . . ?
C21 C20 H20 120.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N3 C7 N2 4.0(2) . . . . ?
Ni1 N3 C7 C8 -175.83(14) . . . . ?
Ni1 N3 C11 C10 175.74(13) . . . . ?
Ni1 N3 C11 C12 -4.9(2) . . . . ?
Ni1 N1 N2 C7 8.71(19) . . . . ?
Ni1 N1 C6 C1 -54.6(2) . . . . ?
Ni1 N1 C6 C5 120.46(17) . . . . ?
Ni1 N4 C13 C18 97.97(17) . . . . ?
Ni1 N4 C13 C14 -79.11(19) . . . . ?
Ni1 N4 C12 C11 -1.86(19) . . . . ?
Ni1 N5 C19 C20 179.31(14) . . . . ?
Ni1 N5 C23 C22 178.74(14) . . . . ?
Cl1 Ni1 N3 C7 -84.10(13) . . . . ?
Cl1 Ni1 N3 C11 99.66(13) . . . . ?
Cl1 Ni1 N1 N2 85.14(13) . . . . ?
Cl1 Ni1 N1 C6 -82.84(14) . . . . ?
Cl1 Ni1 N4 C13 44.29(13) . . . . ?
Cl1 Ni1 N4 C12 -88.28(12) . . . . ?
Cl1 Ni1 N5 C19 -142.33(13) . . . . ?
Cl1 Ni1 N5 C23 38.51(14) . . . . ?
Cl2 Ni1 N3 C7 87.04(13) . . . . ?
Cl2 Ni1 N3 C11 -89.19(13) . . . . ?
Cl2 Ni1 N1 N2 -94.27(13) . . . . ?
Cl2 Ni1 N1 C6 97.75(14) . . . . ?
Cl2 Ni1 N4 C13 -140.17(13) . . . . ?
Cl2 Ni1 N4 C12 87.26(12) . . . . ?
Cl2 Ni1 N5 C19 46.46(13) . . . . ?
Cl2 Ni1 N5 C23 -132.71(14) . . . . ?
N3 Ni1 N1 N2 -5.47(12) . . . . ?
N3 Ni1 N1 C6 -173.45(15) . . . . ?
N3 Ni1 N4 C13 132.29(14) . . . . ?
N3 Ni1 N4 C12 -0.28(12) . . . . ?
N3 Ni1 N5 C19 16.1(11) . . . . ?
N3 Ni1 N5 C23 -163.0(9) . . . . ?
N3 C7 C8 C9 0.0(3) . . . . ?
N3 C11 C10 C9 -0.1(3) . . . . ?
N3 C11 C12 N4 4.2(2) . . . . ?
N1 Ni1 N3 C7 0.45(13) . . . . ?
N1 Ni1 N3 C11 -175.78(15) . . . . ?
N1 Ni1 N4 C13 135.36(14) . . . . ?
N1 Ni1 N4 C12 2.8(2) . . . . ?
N1 Ni1 N5 C19 132.23(13) . . . . ?
N1 Ni1 N5 C23 -46.93(15) . . . . ?
N1 N2 C7 N3 -8.3(2) . . . . ?
N1 N2 C7 C8 171.46(16) . . . . ?
N1 C6 C1 C2 177.12(17) . . . . ?
N1 C6 C5 C4 -174.10(18) . . . . ?
N2 N1 C6 C1 137.24(17) . . . . ?
N2 N1 C6 C5 -47.7(2) . . . . ?
N2 C7 C8 C9 -179.79(17) . . . . ?
N4 Ni1 N3 C7 179.12(14) . . . . ?
N4 Ni1 N3 C11 2.88(13) . . . . ?
N4 Ni1 N1 N2 -8.6(2) . . . . ?
N4 Ni1 N1 C6 -176.57(14) . . . . ?
N4 Ni1 N5 C19 -45.10(14) . . . . ?
N4 Ni1 N5 C23 135.73(14) . . . . ?
N4 C13 C14 C15 176.38(17) . . . . ?
N5 Ni1 N3 C7 117.4(10) . . . . ?
N5 Ni1 N3 C11 -58.8(10) . . . . ?
N5 Ni1 N1 N2 177.67(12) . . . . ?
N5 Ni1 N1 C6 9.68(15) . . . . ?
N5 Ni1 N4 C13 -50.72(14) . . . . ?
N5 Ni1 N4 C12 176.71(12) . . . . ?
N5 C19 C20 C21 2.0(3) . . . . ?
N5 C23 C22 C21 1.8(3) . . . . ?
C7 N3 C11 C10 -0.4(3) . . . . ?
C7 N3 C11 C12 179.04(16) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
C11 N3 C7 N2 -179.79(15) . . . . ?
C11 N3 C7 C8 0.4(3) . . . . ?
C11 C10 C9 C8 0.5(3) . . . . ?
C18 C13 C14 C15 -0.7(3) . . . . ?
C18 C17 C16 C15 -0.4(3) . . . . ?
C13 N4 C12 C11 -135.17(17) . . . . ?
C13 C18 C17 C16 -0.5(3) . . . . ?
C13 C14 C15 C16 -0.3(3) . . . . ?
C6 N1 N2 C7 177.89(15) . . . . ?
C6 C1 C2 C3 -3.4(3) . . . . ?
C6 C5 C4 C3 -2.1(3) . . . . ?
C17 C18 C13 N4 -176.05(16) . . . . ?
C17 C18 C13 C14 1.1(3) . . . . ?
C10 C11 C12 N4 -176.38(17) . . . . ?
C14 C15 C16 C17 0.8(3) . . . . ?
C19 N5 C23 C22 -0.4(3) . . . . ?
C12 N4 C13 C18 -132.37(17) . . . . ?
C12 N4 C13 C14 50.6(2) . . . . ?
C12 C11 C10 C9 -179.44(18) . . . . ?
C23 N5 C19 C20 -1.5(3) . . . . ?
C23 C22 C21 C20 -1.3(3) . . . . ?
C1 C6 C5 C4 0.7(3) . . . . ?
C1 C2 C3 C4 2.0(3) . . . . ?
C5 C6 C1 C2 2.1(3) . . . . ?
C5 C4 C3 C2 0.8(3) . . . . ?
C22 C21 C20 C19 -0.5(3) . . . . ?

_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
;
####################################################################### 
# 
# 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_12
_database_code_depnum_ccdc_archive 'CCDC 1887743'
loop_
_audit_author_name
_audit_author_address
'Bappaditya Goswami'
;IISER Kolkata
India
;
_audit_update_record             
;
2019-11-14 deposited with the CCDC.	2020-04-16 downloaded from the CCDC.
;
_audit_creation_date             2019-10-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C18 H14 Cl2 N4 Ni'
_chemical_formula_sum            'C18 H14 Cl2 N4 Ni'
_chemical_formula_weight         415.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y+1/2, -z+1/2'
4 'x+1/2, -y+1/2, -z'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 'x, -y-1/2, z-1/2'
8 '-x-1/2, y-1/2, z'

_cell_length_a                   13.7101(8)
_cell_length_b                   14.8189(6)
_cell_length_c                   17.3058(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3516.0(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3929
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      26.3190
_cell_measurement_theta_min      2.7390
_exptl_absorpt_coefficient_mu    1.415
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8544
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.34
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     54.00 104.00   1.00   42.52    --   28.55  38.00 150.00   50
  2  ω    -52.00 -25.00   1.00   42.52    --   28.55 -77.00 150.00   27
  3  ω      5.00  51.00   1.00   42.52    --   28.55 -77.00 150.00   46
  4  ω    -22.00  43.00   1.00   42.52    --   28.55  38.00 150.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2967
_reflns_number_total             3597
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 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         0.403
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3597
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0460P)²+1.4496P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0975
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C1(H1), C10(H10), C3(H3), C9(H9), C8(H8), C18(H18), C2(H2), C5(H5),
 C14(H14), C4(H4), C17(H17), C16(H16), C15(H15)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Ni1 Ni 0.65033(3) 0.303136(19) 0.284706(17) 0.02584(12) Uani 1 d . . .
Cl2 Cl 0.55474(5) 0.36436(4) 0.37632(4) 0.03325(17) Uani 1 d . . .
Cl1 Cl 0.80509(5) 0.35268(4) 0.27585(4) 0.03657(18) Uani 1 d . . .
N3 N 0.60184(16) 0.21696(13) 0.20412(11) 0.0267(5) Uani 1 d . . .
N1 N 0.58884(16) 0.38575(13) 0.18182(12) 0.0283(5) Uani 1 d . . .
N4 N 0.67749(16) 0.16767(14) 0.33584(12) 0.0296(5) Uani 1 d . . .
N2 N 0.55319(17) 0.34086(15) 0.12685(12) 0.0346(5) Uani 1 d . . .
C11 C 0.6090(2) 0.12811(16) 0.21720(15) 0.0285(6) Uani 1 d . . .
C12 C 0.65202(18) 0.10362(17) 0.29142(15) 0.0281(6) Uani 1 d . . .
H12 H 0.6606 0.0423 0.3059 0.034 Uiso 1 calc . . R
C6 C 0.5866(2) 0.48122(16) 0.17144(15) 0.0313(6) Uani 1 d . . .
C7 C 0.55948(19) 0.24545(17) 0.13905(14) 0.0304(6) Uani 1 d . . .
C13 C 0.7181(2) 0.14698(19) 0.40978(15) 0.0339(6) Uani 1 d . . .
C1 C 0.6228(2) 0.53279(17) 0.23107(17) 0.0352(6) Uani 1 d . . .
H1 H 0.6488 0.5046 0.2759 0.042 Uiso 1 calc . . R
C10 C 0.5740(2) 0.06484(17) 0.16464(16) 0.0370(7) Uani 1 d . . .
H10 H 0.5802 0.0020 0.1745 0.044 Uiso 1 calc . . R
C3 C 0.5853(2) 0.66670(18) 0.1600(2) 0.0450(8) Uani 1 d . . .
H3 H 0.5851 0.7306 0.1559 0.054 Uiso 1 calc . . R
C9 C 0.5299(2) 0.09581(19) 0.09735(17) 0.0446(8) Uani 1 d . . .
H9 H 0.5051 0.0540 0.0607 0.054 Uiso 1 calc . . R
C8 C 0.5224(2) 0.18695(19) 0.08401(17) 0.0438(7) Uani 1 d . . .
H8 H 0.4925 0.2092 0.0383 0.053 Uiso 1 calc . . R
C18 C 0.7334(2) 0.2189(2) 0.45929(17) 0.0442(7) Uani 1 d . . .
H18 H 0.7196 0.2787 0.4428 0.053 Uiso 1 calc . . R
C2 C 0.6214(2) 0.62641(18) 0.22533(19) 0.0398(7) Uani 1 d . . .
H2 H 0.6453 0.6624 0.2666 0.048 Uiso 1 calc . . R
C5 C 0.5496(3) 0.5211(2) 0.10481(18) 0.0484(8) Uani 1 d . . .
H5 H 0.5253 0.4853 0.0635 0.058 Uiso 1 calc . . R
C14 C 0.7413(3) 0.0599(2) 0.43352(18) 0.0516(8) Uani 1 d . . .
H14 H 0.7319 0.0102 0.3997 0.062 Uiso 1 calc . . R
C4 C 0.5493(3) 0.6150(2) 0.1003(2) 0.0561(9) Uani 1 d . . .
H4 H 0.5240 0.6437 0.0555 0.067 Uiso 1 calc . . R
C17 C 0.7689(2) 0.2037(3) 0.53271(18) 0.0535(9) Uani 1 d . . .
H17 H 0.7778 0.2530 0.5670 0.064 Uiso 1 calc . . R
C16 C 0.7916(2) 0.1180(3) 0.55684(18) 0.0556(9) Uani 1 d . . .
H16 H 0.8162 0.1080 0.6074 0.067 Uiso 1 calc . . R
C15 C 0.7784(3) 0.0465(3) 0.50716(19) 0.0614(10) Uani 1 d . . .
H15 H 0.7948 -0.0127 0.5236 0.074 Uiso 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 Cl2 2.2481(7) . ?
Ni1 Cl1 2.2504(8) . ?
Ni1 N3 2.004(2) . ?
Ni1 N1 2.319(2) . ?
Ni1 N4 2.225(2) . ?
N3 C11 1.339(3) . ?
N3 C7 1.336(3) . ?
N1 N2 1.260(3) . ?
N1 C6 1.426(3) . ?
N4 C12 1.270(3) . ?
N4 C13 1.429(3) . ?
N2 C7 1.432(3) . ?
C11 C12 1.459(4) . ?
C11 C10 1.391(3) . ?
C12 H12 0.9500 . ?
C6 C1 1.377(4) . ?
C6 C5 1.391(4) . ?
C7 C8 1.385(4) . ?
C13 C18 1.384(4) . ?
C13 C14 1.392(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.391(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.390(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.371(4) . ?
C3 C4 1.379(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.374(4) . ?
C8 H8 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.379(4) . ?
C2 H2 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.393(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(4) . ?
C4 H4 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.372(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.376(5) . ?
C15 H15 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
Cl2 Ni1 Cl1 117.77(3) . . ?
Cl2 Ni1 N1 96.69(6) . . ?
Cl1 Ni1 N1 96.79(6) . . ?
N3 Ni1 Cl2 123.67(7) . . ?
N3 Ni1 Cl1 118.24(7) . . ?
N3 Ni1 N1 71.44(8) . . ?
N3 Ni1 N4 75.96(8) . . ?
N4 Ni1 Cl2 100.44(6) . . ?
N4 Ni1 Cl1 99.41(6) . . ?
N4 Ni1 N1 147.38(8) . . ?
C11 N3 Ni1 118.98(17) . . ?
C7 N3 Ni1 121.97(16) . . ?
C7 N3 C11 119.0(2) . . ?
N2 N1 Ni1 116.23(15) . . ?
N2 N1 C6 114.8(2) . . ?
C6 N1 Ni1 128.91(17) . . ?
C12 N4 Ni1 112.79(17) . . ?
C12 N4 C13 119.3(2) . . ?
C13 N4 Ni1 127.95(17) . . ?
N1 N2 C7 112.8(2) . . ?
N3 C11 C12 115.0(2) . . ?
N3 C11 C10 121.8(2) . . ?
C10 C11 C12 123.2(2) . . ?
N4 C12 C11 117.3(2) . . ?
N4 C12 H12 121.4 . . ?
C11 C12 H12 121.4 . . ?
C1 C6 N1 116.6(2) . . ?
C1 C6 C5 121.1(2) . . ?
C5 C6 N1 122.3(2) . . ?
N3 C7 N2 117.6(2) . . ?
N3 C7 C8 122.8(2) . . ?
C8 C7 N2 119.6(2) . . ?
C18 C13 N4 116.6(2) . . ?
C18 C13 C14 119.8(3) . . ?
C14 C13 N4 123.6(3) . . ?
C6 C1 H1 120.2 . . ?
C6 C1 C2 119.6(3) . . ?
C2 C1 H1 120.2 . . ?
C11 C10 H10 120.8 . . ?
C9 C10 C11 118.4(2) . . ?
C9 C10 H10 120.8 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C10 C9 H9 120.1 . . ?
C8 C9 C10 119.9(3) . . ?
C8 C9 H9 120.1 . . ?
C7 C8 H8 120.9 . . ?
C9 C8 C7 118.2(3) . . ?
C9 C8 H8 120.9 . . ?
C13 C18 H18 120.1 . . ?
C17 C18 C13 119.8(3) . . ?
C17 C18 H18 120.1 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 H2 120.0 . . ?
C6 C5 H5 120.9 . . ?
C6 C5 C4 118.2(3) . . ?
C4 C5 H5 120.9 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.2(3) . . ?
C15 C14 H14 120.4 . . ?
C3 C4 C5 120.8(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C18 C17 H17 119.6 . . ?
C16 C17 C18 120.8(3) . . ?
C16 C17 H17 119.6 . . ?
C17 C16 H16 120.3 . . ?
C17 C16 C15 119.5(3) . . ?
C15 C16 H16 120.3 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.9(3) . . ?
C16 C15 H15 119.6 . . ?

_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
;
####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 1887742'
loop_
_audit_author_name
_audit_author_address
'Bappaditya Goswami'
;IISER Kolkata
India
;
_audit_update_record             
;
2020-04-05 deposited with the CCDC.	2020-04-16 downloaded from the CCDC.
;
_audit_creation_date             2020-02-11
_audit_creation_method           
;
Olex2 1.3-dev
(compiled 2020.01.20 svn.r60d3a05a for OlexSys, GUI svn.r5830)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C36 H28 Cl2.644 I1.356 N8 Ni2, 2(C H2 Cl2)'
_chemical_formula_sum            'C38 H32 Cl6.64 I1.36 N8 Ni2'
_chemical_formula_weight         1126.11
_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 0.0181 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'
I I -0.3257 6.8362 '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                   10.4316(3)
_cell_length_b                   15.7887(4)
_cell_length_c                   13.0106(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.576(2)
_cell_angle_gamma                90
_cell_volume                     2106.46(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9475
_cell_measurement_temperature    100.03(11)
_cell_measurement_theta_max      66.1900
_cell_measurement_theta_min      4.2540
_shelx_estimated_absorpt_T_max   0.554
_shelx_estimated_absorpt_T_min   0.280
_exptl_absorpt_coefficient_mu    13.134
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1114
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 -4 0 0.0328
6 5 1 0.0132
-5 4 5 0.0631
5 -5 -6 0.0617
-5 -3 -3 0.0366
4 4 4 0.0140
7 0 0 0.0295
1 8 -6 0.0180
-1 -7 6 0.0396
2 -9 -3 0.0498
5 -4 4 0.0199

_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.051
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17206
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.211
_diffrn_reflns_theta_max         66.211
_diffrn_reflns_theta_min         4.312
_diffrn_ambient_temperature      100.03(11)
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00 102.00   1.00    4.00    --   26.33  57.00 -90.00  114
  2  ω     57.00 121.00   1.00    4.00    --   26.33 178.00-120.00   64
  3  ω     57.00 121.00   1.00    4.00    --   26.33 178.00-150.00   64
  4  ω     57.00 121.00   1.00    4.00    --   26.33 178.00  30.00   64
  5  ω    100.00 153.00   1.00   15.00    --   67.17 111.00  60.00   53
  6  ω     30.00 144.00   1.00   15.00    --   67.17  61.00 -90.00  114
  7  ω    100.00 153.00   1.00   15.00    --   67.17 111.00-180.00   53
  8  ω    100.00 153.00   1.00   15.00    --   67.17 111.00-120.00   53
  9  ω    100.00 153.00   1.00   15.00    --   67.17 111.00   0.00   53
 10  ω    100.00 153.00   1.00   15.00    --   67.17 111.00-150.00   53
 11  ω     57.00 150.00   1.00   15.00    --   67.17 178.00  60.00   93
 12  ω     20.00 147.00   1.00   15.00    --   67.17  45.00-150.00  127
 13  ω     86.00 178.00   1.00   20.00    --  108.00 138.00 -60.00   92
 14  ω     21.00 113.00   1.00   20.00    --  108.00-104.00   0.00   92
 15  ω     20.00 178.00   1.00   20.00    --  108.00  11.00 -90.00  158
 16  ω    101.00 178.00   1.00   20.00    --  108.00 104.00  30.00   77
 17  ω     21.00 113.00   1.00   20.00    --  108.00-104.00 -60.00   92
 18  ω    101.00 178.00   1.00   20.00    --  108.00 104.00  60.00   77
 19  ω     86.00 178.00   1.00   20.00    --  108.00 138.00-180.00   92
 20  ω     21.00 113.00   1.00   20.00    --  108.00-104.00-180.00   92
 21  ω     29.00 145.00   1.00   20.00    --  108.00 -65.00  60.00  116
 22  ω    101.00 178.00   1.00   20.00    --  108.00 104.00-120.00   77
 23  ω     21.00 113.00   1.00   20.00    --  108.00-104.00 -90.00   92
 24  ω     86.00 178.00   1.00   20.00    --  108.00 138.00  60.00   92
 25  ω     69.00 178.00   1.00   20.00    --  108.00  54.00-120.00  109
 26  ω     65.00 178.00   1.00   20.00    --  108.00  77.00 -60.00  113
 27  ω     66.00 178.00   1.00   20.00    --  108.00  74.00 -45.29  112
 28  ω     36.00 178.00   1.00   20.00    --  108.00  32.00-150.00  142
 29  ω    -12.00 102.00   1.00    4.00    --   26.33  57.00 120.00  114
 30  ω    -55.00  82.00   1.00    4.00    --   26.33 -38.00 -90.00  137
 31  ω    -50.00  64.00   1.00    4.00    --   26.33 -57.00 150.00  114
 32  ω    -17.00 111.00   1.00    4.00    --   26.33  77.00   0.00  128
 33  ω    -10.00 123.00   1.00   15.00    --   67.17  30.00 120.00  133
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3491
_reflns_number_total             3692
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.078
_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     257
_refine_ls_number_reflns         3692
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.068
_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)+(0.0386P)²+1.5193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0707
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(I1A) = Uanis(Cl1)
3. Others
 Sof(Cl1)=1-FVAR(1)
 Sof(I1A)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B)
4.b Aromatic/amide H refined with riding coordinates:
 C12A(H12A), C9A(H9A), C10A(H10A), C8A(H8A), C16A(H16A), C15A(H15A),
 C14A(H14A), C18A(H18A), C17A(H17A), C5A(H5A), C3A(H3A), C4A(H4A), C1A(H1A),
 C2A(H2A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
I1A I 0.80876(11) 0.66900(3) 0.59149(8) 0.02498(14) Uani 0.6782(19) 1 d . . P A
1
Ni1A Ni 0.64560(4) 0.55434(3) 0.48788(3) 0.02516(14) Uani 1 1 d . . . . .
Cl1A Cl 0.50865(6) 0.54473(4) 0.61328(5) 0.02641(16) Uani 1 1 d . . . . .
Cl3 Cl 0.95178(10) 0.89003(5) 0.42840(6) 0.0497(2) Uani 1 1 d . . . . .
Cl2 Cl 0.67664(10) 0.92578(7) 0.42235(7) 0.0601(3) Uani 1 1 d . . . . .
N4A N 0.7923(2) 0.45309(14) 0.53137(17) 0.0231(5) Uani 1 1 d . . . . .
N3A N 0.7413(2) 0.55257(14) 0.37018(16) 0.0231(5) Uani 1 1 d . . . . .
N2A N 0.6113(3) 0.66712(15) 0.29937(19) 0.0317(5) Uani 1 1 d . . . . .
N1A N 0.5648(2) 0.66233(14) 0.38272(18) 0.0277(5) Uani 1 1 d . . . . .
C12A C 0.8641(2) 0.44251(16) 0.46227(19) 0.0207(5) Uani 1 1 d . . . . .
H12A H 0.932367 0.401876 0.471205 0.025 Uiso 1 1 calc R U . . .
C11A C 0.8359(2) 0.49574(16) 0.3694(2) 0.0228(5) Uani 1 1 d . . . . .
C13A C 0.8217(2) 0.40256(17) 0.6236(2) 0.0237(5) Uani 1 1 d . . . . .
C9A C 0.8641(3) 0.54381(19) 0.2015(2) 0.0305(6) Uani 1 1 d . . . . .
H9A H 0.905963 0.540395 0.142631 0.037 Uiso 1 1 calc R U . . .
C7A C 0.7072(3) 0.60483(17) 0.2901(2) 0.0255(5) Uani 1 1 d . . . . .
C10A C 0.9012(3) 0.48974(18) 0.2857(2) 0.0274(6) Uani 1 1 d . . . . .
H10A H 0.969351 0.449744 0.286189 0.033 Uiso 1 1 calc R U . . .
C8A C 0.7666(3) 0.60253(19) 0.2031(2) 0.0311(6) Uani 1 1 d . . . . .
H8A H 0.740858 0.640314 0.146209 0.037 Uiso 1 1 calc R U . . .
C16A C 0.8867(3) 0.3140(2) 0.8100(2) 0.0334(6) Uani 1 1 d . . . . .
H16A H 0.910668 0.284376 0.874221 0.040 Uiso 1 1 calc R U . . .
C15A C 0.8233(3) 0.39095(18) 0.8074(2) 0.0287(6) Uani 1 1 d . . . . .
H15A H 0.802764 0.413675 0.869993 0.034 Uiso 1 1 calc R U . . .
C14A C 0.7893(3) 0.43532(18) 0.7149(2) 0.0259(5) Uani 1 1 d . . . . .
H14A H 0.744243 0.487706 0.713582 0.031 Uiso 1 1 calc R U . . .
C18A C 0.8836(3) 0.32439(19) 0.6253(2) 0.0337(6) Uani 1 1 d . . . . .
H18A H 0.904118 0.301323 0.562845 0.040 Uiso 1 1 calc R U . . .
C17A C 0.9152(3) 0.2804(2) 0.7185(2) 0.0369(7) Uani 1 1 d . . . . .
H17A H 0.956671 0.226802 0.719733 0.044 Uiso 1 1 calc R U . . .
C5A C 0.4250(3) 0.7835(2) 0.3165(2) 0.0364(7) Uani 1 1 d . . . . .
H5A H 0.439016 0.773778 0.247386 0.044 Uiso 1 1 calc R U . . .
C6A C 0.4787(3) 0.72958(18) 0.3970(2) 0.0299(6) Uani 1 1 d . . . . .
C3A C 0.3308(3) 0.8662(2) 0.4380(3) 0.0403(7) Uani 1 1 d . . . . .
H3A H 0.279257 0.913033 0.451781 0.048 Uiso 1 1 calc R U . . .
C4A C 0.3512(3) 0.8513(2) 0.3376(3) 0.0427(8) Uani 1 1 d . . . . .
H4A H 0.313805 0.888185 0.282517 0.051 Uiso 1 1 calc R U . . .
C1A C 0.4581(4) 0.7438(2) 0.4976(3) 0.0480(9) Uani 1 1 d . . . . .
H1A H 0.493665 0.706262 0.552613 0.058 Uiso 1 1 calc R U . . .
C2A C 0.3852(4) 0.8132(3) 0.5175(3) 0.0531(10) Uani 1 1 d . . . . .
H2A H 0.372882 0.824208 0.586798 0.064 Uiso 1 1 calc R U . . .
C19 C 0.7891(5) 0.8532(3) 0.3892(3) 0.0628(12) Uani 1 1 d . . . . .
H19A H 0.771053 0.844045 0.312627 0.075 Uiso 1 1 calc R U . . .
H19B H 0.779053 0.798257 0.423488 0.075 Uiso 1 1 calc R U . . .
Cl1 Cl 0.8093(10) 0.6537(4) 0.5937(7) 0.02498(14) Uani 0.3218(19) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1A Ni1A 2.6737(10) . ?
Ni1A Cl1A 2.3624(7) . ?
Ni1A Cl1A 2.4476(8) 3_666 ?
Ni1A N4A 2.214(2) . ?
Ni1A N3A 1.976(2) . ?
Ni1A N1A 2.251(2) . ?
Ni1A Cl1 2.532(9) . ?
Cl3 C19 1.778(5) . ?
Cl2 C19 1.749(5) . ?
N4A C12A 1.282(3) . ?
N4A C13A 1.426(3) . ?
N3A C11A 1.335(3) . ?
N3A C7A 1.326(3) . ?
N2A N1A 1.269(3) . ?
N2A C7A 1.423(4) . ?
N1A C6A 1.424(4) . ?
C12A H12A 0.9500 . ?
C12A C11A 1.457(4) . ?
C11A C10A 1.390(4) . ?
C13A C14A 1.393(4) . ?
C13A C18A 1.391(4) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.387(4) . ?
C9A C8A 1.379(4) . ?
C7A C8A 1.388(4) . ?
C10A H10A 0.9500 . ?
C8A H8A 0.9500 . ?
C16A H16A 0.9500 . ?
C16A C15A 1.380(4) . ?
C16A C17A 1.385(4) . ?
C15A H15A 0.9500 . ?
C15A C14A 1.381(4) . ?
C14A H14A 0.9500 . ?
C18A H18A 0.9500 . ?
C18A C17A 1.383(4) . ?
C17A H17A 0.9500 . ?
C5A H5A 0.9500 . ?
C5A C6A 1.386(4) . ?
C5A C4A 1.374(4) . ?
C6A C1A 1.383(4) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.382(5) . ?
C3A C2A 1.370(5) . ?
C4A H4A 0.9500 . ?
C1A H1A 0.9500 . ?
C1A C2A 1.386(5) . ?
C2A H2A 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 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
Cl1A Ni1A I1A 177.00(3) 3_666 . ?
Cl1A Ni1A I1A 96.02(3) . . ?
Cl1A Ni1A Cl1A 84.79(3) . 3_666 ?
Cl1A Ni1A Cl1 178.51(19) 3_666 . ?
Cl1A Ni1A Cl1 95.6(2) . . ?
N4A Ni1A I1A 90.79(6) . . ?
N4A Ni1A Cl1A 91.79(6) . 3_666 ?
N4A Ni1A Cl1A 104.73(6) . . ?
N4A Ni1A N1A 150.08(8) . . ?
N4A Ni1A Cl1 86.7(2) . . ?
N3A Ni1A I1A 92.00(7) . . ?
N3A Ni1A Cl1A 171.88(7) . . ?
N3A Ni1A Cl1A 87.14(7) . 3_666 ?
N3A Ni1A N4A 76.34(9) . . ?
N3A Ni1A N1A 74.10(9) . . ?
N3A Ni1A Cl1 92.5(2) . . ?
N1A Ni1A I1A 85.78(7) . . ?
N1A Ni1A Cl1A 91.22(7) . 3_666 ?
N1A Ni1A Cl1A 105.18(6) . . ?
N1A Ni1A Cl1 90.08(18) . . ?
Ni1A Cl1A Ni1A 95.22(3) . 3_666 ?
C12A N4A Ni1A 112.34(17) . . ?
C12A N4A C13A 117.0(2) . . ?
C13A N4A Ni1A 130.61(17) . . ?
C11A N3A Ni1A 119.65(17) . . ?
C7A N3A Ni1A 119.92(18) . . ?
C7A N3A C11A 120.3(2) . . ?
N1A N2A C7A 114.6(2) . . ?
N2A N1A Ni1A 113.88(18) . . ?
N2A N1A C6A 114.6(2) . . ?
C6A N1A Ni1A 131.31(18) . . ?
N4A C12A H12A 121.6 . . ?
N4A C12A C11A 116.9(2) . . ?
C11A C12A H12A 121.6 . . ?
N3A C11A C12A 114.7(2) . . ?
N3A C11A C10A 121.4(2) . . ?
C10A C11A C12A 123.9(2) . . ?
C14A C13A N4A 117.5(2) . . ?
C18A C13A N4A 122.5(2) . . ?
C18A C13A C14A 120.0(3) . . ?
C10A C9A H9A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C8A C9A C10A 120.1(2) . . ?
N3A C7A N2A 117.1(2) . . ?
N3A C7A C8A 121.9(3) . . ?
C8A C7A N2A 120.9(3) . . ?
C11A C10A H10A 120.9 . . ?
C9A C10A C11A 118.1(3) . . ?
C9A C10A H10A 120.9 . . ?
C9A C8A C7A 118.1(3) . . ?
C9A C8A H8A 120.9 . . ?
C7A C8A H8A 120.9 . . ?
C15A C16A H16A 120.2 . . ?
C15A C16A C17A 119.5(3) . . ?
C17A C16A H16A 120.2 . . ?
C16A C15A H15A 119.6 . . ?
C16A C15A C14A 120.9(3) . . ?
C14A C15A H15A 119.6 . . ?
C13A C14A H14A 120.3 . . ?
C15A C14A C13A 119.4(3) . . ?
C15A C14A H14A 120.3 . . ?
C13A C18A H18A 120.2 . . ?
C17A C18A C13A 119.6(3) . . ?
C17A C18A H18A 120.2 . . ?
C16A C17A H17A 119.7 . . ?
C18A C17A C16A 120.5(3) . . ?
C18A C17A H17A 119.7 . . ?
C6A C5A H5A 120.3 . . ?
C4A C5A H5A 120.3 . . ?
C4A C5A C6A 119.4(3) . . ?
C5A C6A N1A 122.5(3) . . ?
C1A C6A N1A 117.1(3) . . ?
C1A C6A C5A 120.3(3) . . ?
C4A C3A H3A 120.2 . . ?
C2A C3A H3A 120.2 . . ?
C2A C3A C4A 119.7(3) . . ?
C5A C4A C3A 120.7(3) . . ?
C5A C4A H4A 119.6 . . ?
C3A C4A H4A 119.6 . . ?
C6A C1A H1A 120.3 . . ?
C6A C1A C2A 119.4(3) . . ?
C2A C1A H1A 120.3 . . ?
C3A C2A C1A 120.5(3) . . ?
C3A C2A H2A 119.7 . . ?
C1A C2A H2A 119.7 . . ?
Cl3 C19 H19A 109.4 . . ?
Cl3 C19 H19B 109.4 . . ?
Cl2 C19 Cl3 111.29(19) . . ?
Cl2 C19 H19A 109.4 . . ?
Cl2 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1A N4A C12A C11A -1.2(3) . . . . ?
Ni1A N4A C13A C14A -24.1(3) . . . . ?
Ni1A N4A C13A C18A 157.7(2) . . . . ?
Ni1A N3A C11A C12A -3.6(3) . . . . ?
Ni1A N3A C11A C10A 176.86(19) . . . . ?
Ni1A N3A C7A N2A 7.2(3) . . . . ?
Ni1A N3A C7A C8A -176.2(2) . . . . ?
Ni1A N1A C6A C5A -170.4(2) . . . . ?
Ni1A N1A C6A C1A 14.6(4) . . . . ?
N4A C12A C11A N3A 3.1(3) . . . . ?
N4A C12A C11A C10A -177.4(2) . . . . ?
N4A C13A C14A C15A -176.0(2) . . . . ?
N4A C13A C18A C17A 176.8(3) . . . . ?
N3A C11A C10A C9A -1.0(4) . . . . ?
N3A C7A C8A C9A -0.2(4) . . . . ?
N2A N1A C6A C5A 15.2(4) . . . . ?
N2A N1A C6A C1A -159.8(3) . . . . ?
N2A C7A C8A C9A 176.3(3) . . . . ?
N1A N2A C7A N3A -3.3(4) . . . . ?
N1A N2A C7A C8A -179.9(3) . . . . ?
N1A C6A C1A C2A 174.0(3) . . . . ?
C12A N4A C13A C14A 152.5(2) . . . . ?
C12A N4A C13A C18A -25.7(4) . . . . ?
C12A C11A C10A C9A 179.5(2) . . . . ?
C11A N3A C7A N2A -176.2(2) . . . . ?
C11A N3A C7A C8A 0.4(4) . . . . ?
C13A N4A C12A C11A -178.5(2) . . . . ?
C13A C18A C17A C16A -0.6(5) . . . . ?
C7A N3A C11A C12A 179.8(2) . . . . ?
C7A N3A C11A C10A 0.2(4) . . . . ?
C7A N2A N1A Ni1A -1.4(3) . . . . ?
C7A N2A N1A C6A 174.0(2) . . . . ?
C10A C9A C8A C7A -0.6(4) . . . . ?
C8A C9A C10A C11A 1.2(4) . . . . ?
C16A C15A C14A C13A -1.2(4) . . . . ?
C15A C16A C17A C18A 1.7(5) . . . . ?
C14A C13A C18A C17A -1.4(4) . . . . ?
C18A C13A C14A C15A 2.3(4) . . . . ?
C17A C16A C15A C14A -0.8(4) . . . . ?
C5A C6A C1A C2A -1.1(6) . . . . ?
C6A C5A C4A C3A 0.3(5) . . . . ?
C6A C1A C2A C3A 1.8(7) . . . . ?
C4A C5A C6A N1A -174.8(3) . . . . ?
C4A C5A C6A C1A 0.1(5) . . . . ?
C4A C3A C2A C1A -1.4(6) . . . . ?
C2A C3A C4A C5A 0.3(6) . . . . ?

_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
;
####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1964891'
loop_
_audit_author_name
_audit_author_address
'Bappaditya Goswami'
;IISER Kolkata
India
;
_audit_update_record             
;
2019-11-14 deposited with the CCDC.	2020-04-16 downloaded from the CCDC.
;
_audit_creation_date             2019-11-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C20 H18 Cl2 N4 Ni'
_chemical_formula_sum            'C20 H18 Cl2 N4 Ni'
_chemical_formula_weight         443.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Cl Ni'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y+1/2, -z+1/2'
4 'x+1/2, -y+1/2, -z'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 'x, -y-1/2, z-1/2'
8 '-x-1/2, y-1/2, z'

_cell_length_a                   13.3625(2)
_cell_length_b                   14.1391(2)
_cell_length_c                   20.0908(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3795.83(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11819
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      66.1050
_cell_measurement_theta_min      3.1360
_exptl_absorpt_coefficient_mu    4.161
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16925
_diffrn_reflns_theta_full        66.21
_diffrn_reflns_theta_max         66.21
_diffrn_reflns_theta_min         5.06
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   57.00  121.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3311  178.0000   60.0000 64

#__ type_ start__ end____ width___ exp.time_
  2 omega  -12.00  102.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3311   57.0000 -120.0000 114

#__ type_ start__ end____ width___ exp.time_
  3 omega  -50.00   64.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3311  -57.0000   60.0000 114

#__ type_ start__ end____ width___ exp.time_
  4 omega  -10.00  151.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656   30.0000  -30.0000 161

#__ type_ start__ end____ width___ exp.time_
  5 omega  100.00  153.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656  111.0000 -120.0000 53

#__ type_ start__ end____ width___ exp.time_
  6 omega   57.00  150.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656  178.0000  -60.0000 93

#__ type_ start__ end____ width___ exp.time_
  7 omega  101.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  104.0000  150.0000 77

#__ type_ start__ end____ width___ exp.time_
  8 omega   58.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   43.0000  150.0000 120

#__ type_ start__ end____ width___ exp.time_
  9 omega   21.00  113.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000  -60.0000 92

#__ type_ start__ end____ width___ exp.time_
 10 omega  101.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  104.0000   60.0000 77

#__ type_ start__ end____ width___ exp.time_
 11 omega   21.00  113.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000    0.0000 92

#__ type_ start__ end____ width___ exp.time_
 12 omega   29.00  145.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -65.0000   30.0000 116

#__ type_ start__ end____ width___ exp.time_
 13 omega  101.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  104.0000 -150.0000 77

#__ type_ start__ end____ width___ exp.time_
 14 omega   93.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  127.0000  133.0000 85

#__ type_ start__ end____ width___ exp.time_
 15 omega   36.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   32.0000 -150.0000 142

#__ type_ start__ end____ width___ exp.time_
 16 omega  -17.00  111.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3311   77.0000   60.0000 128

#__ type_ start__ end____ width___ exp.time_
 17 omega  -12.00  102.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3311   57.0000    0.0000 114

#__ type_ start__ end____ width___ exp.time_
 18 omega  -17.00  111.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3311   77.0000  150.0000 128

#__ type_ start__ end____ width___ exp.time_
 19 omega   24.00  144.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656   77.0000   30.0000 120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0100368000
_diffrn_orient_matrix_UB_12      -0.0034951000
_diffrn_orient_matrix_UB_13      0.0763910000
_diffrn_orient_matrix_UB_21      -0.1145855000
_diffrn_orient_matrix_UB_22      -0.0065857000
_diffrn_orient_matrix_UB_23      0.0065263000
_diffrn_orient_matrix_UB_31      0.0066713000
_diffrn_orient_matrix_UB_32      -0.1087087000
_diffrn_orient_matrix_UB_33      -0.0028930000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3182
_reflns_number_total             3308
_reflns_odcompleteness_completeness 97.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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         0.267
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0435P)²+2.1529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0755
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C10(H10), C9(H9), C17(H17), C12(H12), C8(H8), C1(H1), C15(H15),
 C4(H4), C16(H16), C2(H2), C3(H3)
2.b Idealised Me refined as rotating group:
 C20(H20a,H20b,H20c), C19(H19a,H19b,H19c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Ni1 Ni 0.57443(2) 0.320991(19) 0.412895(13) 0.01237(10) Uani 1 d . . .
Cl1 Cl 0.48808(3) 0.18232(3) 0.422489(19) 0.01728(11) Uani 1 d . . .
Cl2 Cl 0.60532(3) 0.42005(3) 0.329286(19) 0.01938(11) Uani 1 d . . .
N2 N 0.44021(10) 0.39844(9) 0.51972(7) 0.0141(3) Uani 1 d . . .
N4 N 0.72833(10) 0.27351(9) 0.41906(6) 0.0134(3) Uani 1 d . . .
N3 N 0.60307(10) 0.33746(9) 0.50746(7) 0.0129(3) Uani 1 d . . .
N1 N 0.43942(10) 0.39004(9) 0.45691(7) 0.0122(3) Uani 1 d . . .
C11 C 0.69129(12) 0.30824(11) 0.53137(8) 0.0132(3) Uani 1 d . . .
C6 C 0.34689(12) 0.41428(11) 0.42622(8) 0.0137(3) Uani 1 d . . .
C7 C 0.53238(12) 0.36967(11) 0.54828(8) 0.0128(3) Uani 1 d . . .
C5 C 0.26355(13) 0.44605(12) 0.46178(8) 0.0174(3) Uani 1 d . . .
H5 H 0.2667 0.4531 0.5078 0.021 Uiso 1 calc . . R
C10 C 0.71175(13) 0.31130(11) 0.59921(8) 0.0162(3) Uani 1 d . . .
H10 H 0.7734 0.2916 0.6157 0.019 Uiso 1 calc . . R
C13 C 0.79848(12) 0.25882(11) 0.36570(8) 0.0140(3) Uani 1 d . . .
C9 C 0.63769(13) 0.34453(12) 0.64179(8) 0.0173(3) Uani 1 d . . .
H9 H 0.6493 0.3466 0.6874 0.021 Uiso 1 calc . . R
C17 C 0.84679(13) 0.17243(12) 0.26792(8) 0.0187(4) Uani 1 d . . .
H17 H 0.8377 0.1221 0.2387 0.022 Uiso 1 calc . . R
C12 C 0.76110(12) 0.27814(11) 0.47898(8) 0.0141(3) Uani 1 d . . .
H12 H 0.8271 0.2629 0.4890 0.017 Uiso 1 calc . . R
C18 C 0.78194(13) 0.18332(12) 0.32191(8) 0.0166(3) Uani 1 d . . .
C8 C 0.54643(12) 0.37471(11) 0.61655(8) 0.0157(3) Uani 1 d . . .
H8 H 0.4964 0.3975 0.6445 0.019 Uiso 1 calc . . R
C1 C 0.34253(12) 0.40268(11) 0.35743(8) 0.0166(3) Uani 1 d . . .
H1 H 0.3983 0.3816 0.3341 0.020 Uiso 1 calc . . R
C14 C 0.87745(13) 0.32299(11) 0.35612(8) 0.0162(3) Uani 1 d . . .
C15 C 0.93886(13) 0.30991(12) 0.30090(9) 0.0189(4) Uani 1 d . . .
H15 H 0.9909 0.3522 0.2931 0.023 Uiso 1 calc . . R
C20 C 0.89663(14) 0.40535(12) 0.40244(9) 0.0206(4) Uani 1 d . . .
H20A H 0.8339 0.4308 0.4174 0.031 Uiso 1 calc . . GR
H20B H 0.9334 0.4535 0.3792 0.031 Uiso 1 calc . . GR
H20C H 0.9347 0.3841 0.4401 0.031 Uiso 1 calc . . GR
C4 C 0.17644(13) 0.46685(13) 0.42786(9) 0.0218(4) Uani 1 d . . .
H4 H 0.1206 0.4885 0.4510 0.026 Uiso 1 calc . . R
C16 C 0.92426(13) 0.23533(13) 0.25727(8) 0.0202(4) Uani 1 d . . .
H16 H 0.9665 0.2276 0.2209 0.024 Uiso 1 calc . . R
C2 C 0.25419(13) 0.42284(12) 0.32402(8) 0.0198(4) Uani 1 d . . .
H2 H 0.2503 0.4144 0.2782 0.024 Uiso 1 calc . . R
C3 C 0.17205(13) 0.45541(12) 0.35890(9) 0.0214(4) Uani 1 d . . .
H3 H 0.1133 0.4698 0.3362 0.026 Uiso 1 calc . . R
C19 C 0.69791(14) 0.11453(13) 0.33263(9) 0.0226(4) Uani 1 d . . .
H19A H 0.6928 0.0998 0.3792 0.034 Uiso 1 calc . . GR
H19B H 0.7109 0.0577 0.3080 0.034 Uiso 1 calc . . GR
H19C H 0.6363 0.1421 0.3176 0.034 Uiso 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 2.2831(5) . ?
Ni1 Cl2 2.2257(5) . ?
Ni1 N4 2.1669(14) . ?
Ni1 N3 1.9519(14) . ?
Ni1 N1 2.2338(13) . ?
N2 N1 1.2675(19) . ?
N2 C7 1.418(2) . ?
N4 C13 1.439(2) . ?
N4 C12 1.283(2) . ?
N3 C11 1.338(2) . ?
N3 C7 1.331(2) . ?
N1 C6 1.423(2) . ?
C11 C10 1.391(2) . ?
C11 C12 1.469(2) . ?
C6 C5 1.397(2) . ?
C6 C1 1.393(2) . ?
C7 C8 1.386(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.381(2) . ?
C10 H10 0.9300 . ?
C10 C9 1.390(2) . ?
C13 C18 1.401(2) . ?
C13 C14 1.405(2) . ?
C9 H9 0.9300 . ?
C9 C8 1.388(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.397(2) . ?
C17 C16 1.381(3) . ?
C12 H12 0.9300 . ?
C18 C19 1.501(2) . ?
C8 H8 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.388(2) . ?
C14 C15 1.392(2) . ?
C14 C20 1.512(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C3 1.396(2) . ?
C16 H16 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.381(3) . ?
C3 H3 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

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 134.255(19) . . ?
Cl2 Ni1 N1 99.99(4) . . ?
N4 Ni1 Cl1 102.05(4) . . ?
N4 Ni1 Cl2 93.56(4) . . ?
N4 Ni1 N1 151.56(5) . . ?
N3 Ni1 Cl1 96.86(4) . . ?
N3 Ni1 Cl2 128.54(4) . . ?
N3 Ni1 N4 78.18(5) . . ?
N3 Ni1 N1 73.80(5) . . ?
N1 Ni1 Cl1 86.20(4) . . ?
N1 N2 C7 112.53(13) . . ?
C13 N4 Ni1 128.34(10) . . ?
C12 N4 Ni1 111.21(11) . . ?
C12 N4 C13 118.96(14) . . ?
C11 N3 Ni1 119.03(11) . . ?
C7 N3 Ni1 120.08(11) . . ?
C7 N3 C11 120.63(14) . . ?
N2 N1 Ni1 115.36(10) . . ?
N2 N1 C6 114.58(13) . . ?
C6 N1 Ni1 129.44(10) . . ?
N3 C11 C10 121.02(15) . . ?
N3 C11 C12 113.04(14) . . ?
C10 C11 C12 125.89(15) . . ?
C5 C6 N1 123.24(14) . . ?
C1 C6 N1 115.96(14) . . ?
C1 C6 C5 120.79(15) . . ?
N3 C7 N2 117.71(14) . . ?
N3 C7 C8 122.07(15) . . ?
C8 C7 N2 120.21(14) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 C6 119.21(16) . . ?
C4 C5 H5 120.4 . . ?
C11 C10 H10 120.9 . . ?
C9 C10 C11 118.28(15) . . ?
C9 C10 H10 120.9 . . ?
C18 C13 N4 118.36(15) . . ?
C18 C13 C14 121.65(15) . . ?
C14 C13 N4 119.86(14) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 C10 120.31(15) . . ?
C8 C9 H9 119.8 . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 120.94(16) . . ?
N4 C12 C11 118.06(14) . . ?
N4 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
C13 C18 C19 121.45(15) . . ?
C17 C18 C13 118.28(16) . . ?
C17 C18 C19 120.27(15) . . ?
C7 C8 C9 117.69(15) . . ?
C7 C8 H8 121.2 . . ?
C9 C8 H8 121.2 . . ?
C6 C1 H1 120.3 . . ?
C2 C1 C6 119.43(15) . . ?
C2 C1 H1 120.3 . . ?
C13 C14 C20 122.71(15) . . ?
C15 C14 C13 117.77(15) . . ?
C15 C14 C20 119.51(15) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.50(16) . . ?
C16 C15 H15 119.3 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.04(16) . . ?
C3 C4 H4 120.0 . . ?
C17 C16 C15 119.85(16) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 119.94(16) . . ?
C3 C2 H2 120.0 . . ?
C4 C3 H3 119.7 . . ?
C2 C3 C4 120.58(16) . . ?
C2 C3 H3 119.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

_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_HLc
_database_code_depnum_ccdc_archive 'CCDC 1887744'
loop_
_audit_author_name
_audit_author_address
'Bappaditya Goswami'
;IISER Kolkata
India
;
_audit_update_record             
;
2019-11-14 deposited with the CCDC.	2020-04-16 downloaded from the CCDC.
;
_audit_creation_date             2019-11-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        HLc
_chemical_formula_moiety         'C18 H16 N4'
_chemical_formula_sum            'C18 H16 N4'
_chemical_formula_weight         288.35
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 'x+1/2, -y+1/2, z'
4 '-x+1/2, y+1/2, z+1/2'

_cell_length_a                   29.279(4)
_cell_length_b                   10.4375(13)
_cell_length_c                   4.6429(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1418.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5247
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      66.0330
_cell_measurement_theta_min      3.0190
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             608.0
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.22
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            10897
_diffrn_reflns_theta_full        66.30
_diffrn_reflns_theta_max         66.30
_diffrn_reflns_theta_min         3.02
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   57.00  120.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0811  178.0000 -180.0000 63

#__ type_ start__ end____ width___ exp.time_
  2 omega  -12.00  102.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0811   57.0000  120.0000 114

#__ type_ start__ end____ width___ exp.time_
  3 omega  -12.00  102.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0811   57.0000 -150.0000 114

#__ type_ start__ end____ width___ exp.time_
  4 omega  -10.00  151.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       67.0406   30.0000  -90.0000 161

#__ type_ start__ end____ width___ exp.time_
  5 omega   30.00  144.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       67.0406   61.0000  -60.0000 114

#__ type_ start__ end____ width___ exp.time_
  6 omega   57.00  150.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       67.0406  178.0000    0.0000 93

#__ type_ start__ end____ width___ exp.time_
  7 omega  100.00  152.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       67.0406  111.0000  -30.0000 52

#__ type_ start__ end____ width___ exp.time_
  8 omega  100.00  152.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       67.0406  111.0000  -90.0000 52

#__ type_ start__ end____ width___ exp.time_
  9 omega   71.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   65.0000 -180.0000 107

#__ type_ start__ end____ width___ exp.time_
 10 omega  101.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  104.0000   60.0000 77

#__ type_ start__ end____ width___ exp.time_
 11 omega   23.00  151.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   60.0000 128

#__ type_ start__ end____ width___ exp.time_
 12 omega   25.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -32.0000    0.0000 153

#__ type_ start__ end____ width___ exp.time_
 13 omega   21.00  113.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000  -30.0000 92

#__ type_ start__ end____ width___ exp.time_
 14 omega   86.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  138.0000  -60.0000 92

#__ type_ start__ end____ width___ exp.time_
 15 omega  101.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  104.0000  -30.0000 77

#__ type_ start__ end____ width___ exp.time_
 16 omega   58.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   43.0000   90.0000 120

#__ type_ start__ end____ width___ exp.time_
 17 omega   69.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   54.0000  120.0000 109

#__ type_ start__ end____ width___ exp.time_
 18 omega   21.00  113.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000  -60.0000 92

#__ type_ start__ end____ width___ exp.time_
 19 omega   23.00  151.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -60.0000 128

#__ type_ start__ end____ width___ exp.time_
 20 omega   25.00  119.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -121.0000   -6.1038 94

#__ type_ start__ end____ width___ exp.time_
 21 omega   71.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   65.0000 -150.0000 107

#__ type_ start__ end____ width___ exp.time_
 22 omega   29.00  145.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -65.0000    0.0000 116

#__ type_ start__ end____ width___ exp.time_
 23 omega  -50.00   64.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0811  -57.0000 -120.0000 114

#__ type_ start__ end____ width___ exp.time_
 24 omega  -50.00   64.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0811  -57.0000    0.0000 114

#__ type_ start__ end____ width___ exp.time_
 25 omega  -17.00  111.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       26.0811   77.0000  -30.0000 128

#__ type_ start__ end____ width___ exp.time_
 26 omega   23.00   49.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       67.0406   78.0000  175.7134 26

#__ type_ start__ end____ width___ exp.time_
 27 omega   24.00  152.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       67.0406   77.0000   90.0000 128

#__ type_ start__ end____ width___ exp.time_
 28 omega  100.00  152.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       67.0406  111.0000  150.0000 52

#__ type_ start__ end____ width___ exp.time_
 29 omega   30.00  144.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       67.0406   61.0000  150.0000 114

#__ type_ start__ end____ width___ exp.time_
 30 omega  100.00  152.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       67.0406  111.0000 -150.0000 52

#__ type_ start__ end____ width___ exp.time_
 31 omega   30.00  144.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       67.0406   61.0000   30.0000 114

#__ type_ start__ end____ width___ exp.time_
 32 omega   71.00  113.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   65.0000  150.0000 42

#__ type_ start__ end____ width___ exp.time_
 33 omega   69.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   54.0000  -90.0000 109

#__ type_ start__ end____ width___ exp.time_
 34 omega   36.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   32.0000   30.0000 142
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0435057000
_diffrn_orient_matrix_UB_12      -0.1830115000
_diffrn_orient_matrix_UB_13      0.0165977000
_diffrn_orient_matrix_UB_21      0.0279305000
_diffrn_orient_matrix_UB_22      -0.2761844000
_diffrn_orient_matrix_UB_23      -0.0232587000
_diffrn_orient_matrix_UB_31      0.0094901000
_diffrn_orient_matrix_UB_32      -0.0230745000
_diffrn_orient_matrix_UB_33      0.1448187000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2306
_reflns_number_total             2470
_reflns_odcompleteness_completeness 97.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.2(5)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2470
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0600P)²+0.1353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1092
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 N4(H4), C5(H5), C8(H8), C4(H4A), C2(H2), C1(H1), C3(H3), C9(H9), C14(H14),
 C10(H10), C18(H18), C16(H16), C17(H17), C15(H15)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
N1 N 0.27807(5) 0.14296(15) 0.5315(4) 0.0211(4) Uani 1 d . . .
N3 N 0.35859(5) 0.30954(15) 0.1515(4) 0.0216(4) Uani 1 d . . .
N2 N 0.29979(5) 0.23959(17) 0.4424(4) 0.0218(4) Uani 1 d . . .
N4 N 0.41215(6) 0.51183(17) 0.0594(5) 0.0338(5) Uani 1 d . . .
H4 H 0.3919 0.5034 0.1925 0.041 Uiso 1 calc . . R
C6 C 0.24455(6) 0.17124(19) 0.7460(5) 0.0197(4) Uani 1 d . . .
C7 C 0.33366(6) 0.20752(18) 0.2294(5) 0.0210(4) Uani 1 d . . .
C5 C 0.22053(6) 0.06620(19) 0.8498(5) 0.0228(4) Uani 1 d . . .
H5 H 0.2264 -0.0149 0.7755 0.027 Uiso 1 calc . . R
C8 C 0.33985(6) 0.08546(18) 0.1163(4) 0.0214(4) Uani 1 d . . .
H8 H 0.3217 0.0172 0.1757 0.026 Uiso 1 calc . . R
C4 C 0.18798(6) 0.08148(19) 1.0633(5) 0.0238(5) Uani 1 d . . .
H4A H 0.1722 0.0107 1.1334 0.029 Uiso 1 calc . . R
C13 C 0.43527(6) 0.6268(2) 0.0405(5) 0.0250(5) Uani 1 d . . .
C11 C 0.39148(6) 0.29130(19) -0.0455(5) 0.0226(4) Uani 1 d . . .
C2 C 0.20244(6) 0.30833(19) 1.0647(5) 0.0232(5) Uani 1 d . . .
H2 H 0.1959 0.3897 1.1354 0.028 Uiso 1 calc . . R
C1 C 0.23539(6) 0.29379(18) 0.8536(5) 0.0225(4) Uani 1 d . . .
H1 H 0.2512 0.3646 0.7841 0.027 Uiso 1 calc . . R
C3 C 0.17889(6) 0.20290(19) 1.1726(4) 0.0231(4) Uani 1 d . . .
H3 H 0.1572 0.2136 1.3170 0.028 Uiso 1 calc . . R
C9 C 0.37380(6) 0.06854(19) -0.0873(5) 0.0240(5) Uani 1 d . . .
H9 H 0.3789 -0.0118 -0.1677 0.029 Uiso 1 calc . . R
C14 C 0.47262(7) 0.6434(2) -0.1414(5) 0.0275(5) Uani 1 d . . .
H14 H 0.4825 0.5763 -0.2573 0.033 Uiso 1 calc . . R
C10 C 0.40014(6) 0.1724(2) -0.1703(5) 0.0243(5) Uani 1 d . . .
H10 H 0.4232 0.1630 -0.3067 0.029 Uiso 1 calc . . R
C12 C 0.41994(6) 0.40584(19) -0.1303(5) 0.0245(5) Uani 1 d . . .
H12A H 0.4520 0.3828 -0.1254 0.029 Uiso 1 calc . . R
H12B H 0.4124 0.4308 -0.3258 0.029 Uiso 1 calc . . R
C18 C 0.42135(7) 0.7295(2) 0.2134(5) 0.0285(5) Uani 1 d . . .
H18 H 0.3966 0.7197 0.3369 0.034 Uiso 1 calc . . R
C16 C 0.48098(7) 0.8619(2) 0.0208(5) 0.0286(5) Uani 1 d . . .
H16 H 0.4961 0.9401 0.0131 0.034 Uiso 1 calc . . R
C17 C 0.44408(6) 0.8451(2) 0.2021(5) 0.0288(5) Uani 1 d . . .
H17 H 0.4344 0.9125 0.3180 0.035 Uiso 1 calc . . R
C15 C 0.49498(7) 0.7608(2) -0.1486(6) 0.0298(5) Uani 1 d . . .
H15 H 0.5199 0.7713 -0.2704 0.036 Uiso 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
N1 N2 1.262(2) . ?
N1 C6 1.429(2) . ?
N3 C7 1.341(2) . ?
N3 C11 1.342(3) . ?
N2 C7 1.440(2) . ?
N4 H4 0.8600 . ?
N4 C13 1.381(2) . ?
N4 C12 1.432(3) . ?
C6 C5 1.389(3) . ?
C6 C1 1.399(3) . ?
C7 C8 1.390(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.384(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.383(3) . ?
C4 H4A 0.9300 . ?
C4 C3 1.391(3) . ?
C13 C14 1.392(3) . ?
C13 C18 1.400(3) . ?
C11 C10 1.393(3) . ?
C11 C12 1.509(3) . ?
C2 H2 0.9300 . ?
C2 C1 1.384(3) . ?
C2 C3 1.392(3) . ?
C1 H1 0.9300 . ?
C3 H3 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.385(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.389(3) . ?
C10 H10 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C18 H18 0.9300 . ?
C18 C17 1.379(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(3) . ?
C16 C15 1.379(3) . ?
C17 H17 0.9300 . ?
C15 H15 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 N1 C6 114.16(16) . . ?
C7 N3 C11 117.52(17) . . ?
N1 N2 C7 112.72(16) . . ?
C13 N4 H4 118.2 . . ?
C13 N4 C12 123.65(19) . . ?
C12 N4 H4 118.2 . . ?
C5 C6 N1 115.25(17) . . ?
C5 C6 C1 120.05(19) . . ?
C1 C6 N1 124.70(17) . . ?
N3 C7 N2 112.07(17) . . ?
N3 C7 C8 123.72(18) . . ?
C8 C7 N2 124.21(17) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.41(19) . . ?
C4 C5 H5 119.8 . . ?
C7 C8 H8 121.0 . . ?
C9 C8 C7 117.96(18) . . ?
C9 C8 H8 121.0 . . ?
C5 C4 H4A 120.1 . . ?
C5 C4 C3 119.86(18) . . ?
C3 C4 H4A 120.1 . . ?
N4 C13 C14 122.12(19) . . ?
N4 C13 C18 119.10(19) . . ?
C14 C13 C18 118.77(19) . . ?
N3 C11 C10 122.73(18) . . ?
N3 C11 C12 117.49(18) . . ?
C10 C11 C12 119.78(18) . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 120.91(19) . . ?
C3 C2 H2 119.5 . . ?
C6 C1 H1 120.4 . . ?
C2 C1 C6 119.13(18) . . ?
C2 C1 H1 120.4 . . ?
C4 C3 C2 119.63(18) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.37(19) . . ?
C10 C9 H9 120.3 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.6(2) . . ?
C15 C14 H14 120.2 . . ?
C11 C10 H10 120.7 . . ?
C9 C10 C11 118.70(19) . . ?
C9 C10 H10 120.7 . . ?
N4 C12 C11 111.31(17) . . ?
N4 C12 H12A 109.4 . . ?
N4 C12 H12B 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.49(19) . . ?
C17 C18 H18 119.8 . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 118.9(2) . . ?
C18 C17 C16 120.8(2) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.4(2) . . ?
C16 C15 H15 119.3 . . ?

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

data_9
_database_code_depnum_ccdc_archive 'CCDC 1887740'
loop_
_audit_author_name
_audit_author_address
'Bappaditya Goswami'
;IISER Kolkata
India
;
_audit_update_record             
;
2019-11-14 deposited with the CCDC.	2020-04-16 downloaded from the CCDC.
;
_audit_creation_date             2019-11-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C36 H28 Cl4 N8 Ni2'
_chemical_formula_sum            'C36 H28 Cl4 N8 Ni2'
_chemical_formula_weight         831.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.3109(15)
_cell_length_b                   9.8915(13)
_cell_length_c                   15.806(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.517(7)
_cell_angle_gamma                90.00
_cell_volume                     1825.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6562
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.40
_cell_measurement_theta_min      2.45
_exptl_absorpt_coefficient_mu    1.363
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5263
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0747 before and 0.0458 after correction.
The Ratio of minimum to maximum transmission is 0.7059.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.38
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35671
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.84
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3250
_reflns_number_total             4307
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0224P)²+0.7294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0672
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_special_details      
;
The structure was solved using Patterson Methods, followed by a Tangent Expansion (ShelXS). RE = 0.1, Nqual =  -0, Ralpha = 0.056
;
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Ni1 Ni 0.96145(2) 0.83807(2) 0.033738(16) 0.03242(8) Uani 1 d . . .
Cl1 Cl 1.00304(5) 0.71295(5) 0.16470(3) 0.04290(13) Uani 1 d . . .
Cl2 Cl 0.91316(4) 0.98120(5) -0.09874(3) 0.03794(12) Uani 1 d . . .
N1 N 0.78774(14) 0.89086(17) 0.05229(11) 0.0364(4) Uani 1 d . . .
N4 N 1.06526(14) 0.70308(16) -0.02196(11) 0.0361(4) Uani 1 d . . .
N3 N 0.84542(14) 0.71291(15) -0.04283(10) 0.0327(4) Uani 1 d . . .
N2 N 0.70433(15) 0.82186(19) 0.00446(12) 0.0442(4) Uani 1 d . . .
C13 C 1.18654(18) 0.6966(2) -0.00411(15) 0.0419(5) Uani 1 d . . .
C18 C 1.2362(2) 0.6348(3) -0.0612(2) 0.0655(8) Uani 1 d . . .
C17 C 1.3538(3) 0.6334(4) -0.0398(3) 0.0811(10) Uani 1 d . . .
C16 C 1.4214(3) 0.6917(3) 0.0350(3) 0.0769(9) Uani 1 d . . .
C15 C 1.3734(2) 0.7540(3) 0.0916(2) 0.0748(9) Uani 1 d . . .
C14 C 1.2550(2) 0.7559(3) 0.07240(19) 0.0578(7) Uani 1 d . . .
C12 C 1.0010(2) 0.6197(2) -0.07762(15) 0.0423(5) Uani 1 d . . .
C11 C 0.87719(18) 0.6263(2) -0.09526(13) 0.0373(5) Uani 1 d . . .
C7 C 0.73451(17) 0.7303(2) -0.05360(13) 0.0375(5) Uani 1 d . . .
C6 C 0.75988(19) 0.9750(2) 0.11583(14) 0.0406(5) Uani 1 d . . .
C5 C 0.6496(2) 0.9901(3) 0.1192(2) 0.0609(7) Uani 1 d . . .
C4 C 0.6310(3) 1.0690(3) 0.1852(2) 0.0727(8) Uani 1 d . . .
C3 C 0.7195(3) 1.1326(3) 0.2460(2) 0.0749(9) Uani 1 d . . .
C2 C 0.8280(3) 1.1190(4) 0.2418(2) 0.0849(11) Uani 1 d . . .
C1 C 0.8487(2) 1.0399(3) 0.17648(18) 0.0630(7) Uani 1 d . . .
C8 C 0.6507(2) 0.6611(3) -0.11746(16) 0.0501(6) Uani 1 d . . .
C9 C 0.6829(2) 0.5722(3) -0.17167(16) 0.0547(6) Uani 1 d . . .
C10 C 0.7969(2) 0.5532(2) -0.16069(15) 0.0498(6) Uani 1 d . . .
H10 H 0.8233(19) 0.496(2) -0.1950(15) 0.053(7) Uiso 1 d . . .
H9 H 0.628(2) 0.527(3) -0.2166(17) 0.069(8) Uiso 1 d . . .
H8 H 0.575(2) 0.675(2) -0.1246(16) 0.059(7) Uiso 1 d . . .
H3 H 0.707(2) 1.182(3) 0.2901(19) 0.080(9) Uiso 1 d . . .
H1 H 0.921(2) 1.028(3) 0.1738(17) 0.074(9) Uiso 1 d . . .
H4 H 0.556(2) 1.082(3) 0.1883(18) 0.082(9) Uiso 1 d . . .
H2 H 0.887(3) 1.165(3) 0.281(2) 0.100(11) Uiso 1 d . . .
H5 H 0.590(2) 0.948(3) 0.0765(18) 0.078(9) Uiso 1 d . . .
H14 H 1.224(2) 0.792(3) 0.1130(17) 0.067(8) Uiso 1 d . . .
H16 H 1.503(3) 0.691(3) 0.047(2) 0.100(11) Uiso 1 d . . .
H17 H 1.379(3) 0.592(4) -0.081(2) 0.119(13) Uiso 1 d . . .
H15 H 1.413(2) 0.788(3) 0.1472(19) 0.081(10) Uiso 1 d . . .
H12 H 1.0287(19) 0.555(2) -0.1049(15) 0.052(7) Uiso 1 d . . .
H18 H 1.192(2) 0.601(3) -0.1133(18) 0.075(9) Uiso 1 d . . .


_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 2.3249(6) . ?
Ni1 Cl2 2.3720(6) 3_775 ?
Ni1 Cl2 2.4396(6) . ?
Ni1 N1 2.3087(16) . ?
Ni1 N4 2.2149(16) . ?
Ni1 N3 1.9849(16) . ?
Cl2 Ni1 2.3721(6) 3_775 ?
N1 N2 1.264(2) . ?
N1 C6 1.428(2) . ?
N4 C13 1.430(3) . ?
N4 C12 1.280(3) . ?
N3 C11 1.334(2) . ?
N3 C7 1.332(2) . ?
N2 C7 1.420(3) . ?
C13 C18 1.384(3) . ?
C13 C14 1.367(3) . ?
C18 C17 1.378(4) . ?
C18 H18 0.89(3) . ?
C17 C16 1.341(5) . ?
C17 H17 0.90(4) . ?
C16 C15 1.365(4) . ?
C16 H16 0.96(3) . ?
C15 C14 1.392(4) . ?
C15 H15 0.92(3) . ?
C14 H14 0.92(3) . ?
C12 C11 1.461(3) . ?
C12 H12 0.89(2) . ?
C11 C10 1.386(3) . ?
C7 C8 1.375(3) . ?
C6 C5 1.383(3) . ?
C6 C1 1.364(3) . ?
C5 C4 1.379(4) . ?
C5 H5 0.92(3) . ?
C4 C3 1.357(4) . ?
C4 H4 0.95(3) . ?
C3 C2 1.364(4) . ?
C3 H3 0.91(3) . ?
C2 C1 1.382(4) . ?
C2 H2 0.91(3) . ?
C1 H1 0.91(3) . ?
C8 C9 1.371(3) . ?
C8 H8 0.92(2) . ?
C9 C10 1.372(3) . ?
C9 H9 0.93(3) . ?
C10 H10 0.91(2) . ?

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
Cl1 Ni1 Cl2 94.97(2) . 3_775 ?
Cl1 Ni1 Cl2 176.22(2) . . ?
Cl2 Ni1 Cl2 83.23(2) 3_775 . ?
N1 Ni1 Cl1 87.61(4) . . ?
N1 Ni1 Cl2 106.03(5) . 3_775 ?
N1 Ni1 Cl2 89.70(4) . . ?
N4 Ni1 Cl1 92.36(5) . . ?
N4 Ni1 Cl2 104.37(5) . 3_775 ?
N4 Ni1 Cl2 91.31(4) . . ?
N4 Ni1 N1 149.48(6) . . ?
N3 Ni1 Cl1 97.07(5) . . ?
N3 Ni1 Cl2 84.64(5) . . ?
N3 Ni1 Cl2 167.81(5) . 3_775 ?
N3 Ni1 N1 72.67(6) . . ?
N3 Ni1 N4 77.06(6) . . ?
Ni1 Cl2 Ni1 96.77(2) 3_775 . ?
N2 N1 Ni1 114.28(13) . . ?
N2 N1 C6 113.85(17) . . ?
C6 N1 Ni1 131.33(14) . . ?
C13 N4 Ni1 130.28(14) . . ?
C12 N4 Ni1 110.67(14) . . ?
C12 N4 C13 119.05(18) . . ?
C11 N3 Ni1 118.88(13) . . ?
C7 N3 Ni1 120.49(13) . . ?
C7 N3 C11 119.62(17) . . ?
N1 N2 C7 113.65(17) . . ?
C18 C13 N4 122.8(2) . . ?
C14 C13 N4 117.8(2) . . ?
C14 C13 C18 119.4(2) . . ?
C13 C18 H18 119.8(19) . . ?
C17 C18 C13 119.5(3) . . ?
C17 C18 H18 120.7(19) . . ?
C18 C17 H17 114(2) . . ?
C16 C17 C18 121.4(3) . . ?
C16 C17 H17 125(2) . . ?
C17 C16 C15 119.7(3) . . ?
C17 C16 H16 119.1(19) . . ?
C15 C16 H16 121.2(19) . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 125.9(19) . . ?
C14 C15 H15 113.4(19) . . ?
C13 C14 C15 119.7(3) . . ?
C13 C14 H14 120.4(16) . . ?
C15 C14 H14 119.8(16) . . ?
N4 C12 C11 118.80(19) . . ?
N4 C12 H12 122.8(15) . . ?
C11 C12 H12 118.3(14) . . ?
N3 C11 C12 113.85(18) . . ?
N3 C11 C10 121.2(2) . . ?
C10 C11 C12 124.9(2) . . ?
N3 C7 N2 117.86(17) . . ?
N3 C7 C8 121.9(2) . . ?
C8 C7 N2 120.2(2) . . ?
C5 C6 N1 123.2(2) . . ?
C1 C6 N1 116.80(19) . . ?
C1 C6 C5 120.0(2) . . ?
C6 C5 H5 119.4(17) . . ?
C4 C5 C6 119.4(3) . . ?
C4 C5 H5 121.2(18) . . ?
C5 C4 H4 120.8(17) . . ?
C3 C4 C5 120.6(3) . . ?
C3 C4 H4 118.5(17) . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1(18) . . ?
C2 C3 H3 120.0(18) . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2 120(2) . . ?
C1 C2 H2 119(2) . . ?
C6 C1 C2 119.7(3) . . ?
C6 C1 H1 118.7(17) . . ?
C2 C1 H1 121.6(17) . . ?
C7 C8 H8 120.7(15) . . ?
C9 C8 C7 118.7(2) . . ?
C9 C8 H8 120.6(15) . . ?
C8 C9 C10 119.7(2) . . ?
C8 C9 H9 120.2(16) . . ?
C10 C9 H9 120.1(16) . . ?
C11 C10 H10 117.7(15) . . ?
C9 C10 C11 118.8(2) . . ?
C9 C10 H10 123.5(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N1 N2 C7 -2.6(2) . . . . ?
Ni1 N1 C6 C5 -176.99(18) . . . . ?
Ni1 N1 C6 C1 1.6(3) . . . . ?
Ni1 N4 C13 C18 -160.96(19) . . . . ?
Ni1 N4 C13 C14 18.3(3) . . . . ?
Ni1 N4 C12 C11 0.4(2) . . . . ?
Ni1 N3 C11 C12 10.0(2) . . . . ?
Ni1 N3 C11 C10 -168.91(16) . . . . ?
Ni1 N3 C7 N2 -12.6(2) . . . . ?
Ni1 N3 C7 C8 168.54(17) . . . . ?
Cl1 Ni1 Cl2 Ni1 61.7(3) . . . 3_775 ?
Cl1 Ni1 N1 N2 -100.72(14) . . . . ?
Cl1 Ni1 N1 C6 70.19(17) . . . . ?
Cl1 Ni1 N4 C13 -78.89(16) . . . . ?
Cl1 Ni1 N4 C12 100.33(15) . . . . ?
Cl1 Ni1 N3 C11 -98.40(14) . . . . ?
Cl1 Ni1 N3 C7 93.15(15) . . . . ?
Cl2 Ni1 Cl2 Ni1 0.0 3_775 . . 3_775 ?
Cl2 Ni1 N1 N2 164.79(13) 3_775 . . . ?
Cl2 Ni1 N1 N2 81.93(14) . . . . ?
Cl2 Ni1 N1 C6 -107.16(17) . . . . ?
Cl2 Ni1 N1 C6 -24.29(18) 3_775 . . . ?
Cl2 Ni1 N4 C13 100.19(16) . . . . ?
Cl2 Ni1 N4 C13 16.85(17) 3_775 . . . ?
Cl2 Ni1 N4 C12 -80.59(15) . . . . ?
Cl2 Ni1 N4 C12 -163.93(14) 3_775 . . . ?
Cl2 Ni1 N3 C11 90.6(3) 3_775 . . . ?
Cl2 Ni1 N3 C11 84.99(14) . . . . ?
Cl2 Ni1 N3 C7 -77.9(3) 3_775 . . . ?
Cl2 Ni1 N3 C7 -83.46(15) . . . . ?
N1 Ni1 Cl2 Ni1 106.19(5) . . . 3_775 ?
N1 Ni1 N4 C13 -168.19(15) . . . . ?
N1 Ni1 N4 C12 11.0(2) . . . . ?
N1 Ni1 N3 C11 176.35(16) . . . . ?
N1 Ni1 N3 C7 7.90(14) . . . . ?
N1 N2 C7 N3 9.4(3) . . . . ?
N1 N2 C7 C8 -171.7(2) . . . . ?
N1 C6 C5 C4 177.3(2) . . . . ?
N1 C6 C1 C2 -177.6(3) . . . . ?
N4 Ni1 Cl2 Ni1 -104.32(5) . . . 3_775 ?
N4 Ni1 N1 N2 -10.1(2) . . . . ?
N4 Ni1 N1 C6 160.78(15) . . . . ?
N4 Ni1 N3 C11 -7.59(14) . . . . ?
N4 Ni1 N3 C7 -176.04(16) . . . . ?
N4 C13 C18 C17 179.6(3) . . . . ?
N4 C13 C14 C15 -178.9(2) . . . . ?
N4 C12 C11 N3 -6.5(3) . . . . ?
N4 C12 C11 C10 172.4(2) . . . . ?
N3 Ni1 Cl2 Ni1 178.81(5) . . . 3_775 ?
N3 Ni1 N1 N2 -2.55(14) . . . . ?
N3 Ni1 N1 C6 168.36(18) . . . . ?
N3 Ni1 N4 C13 -175.61(17) . . . . ?
N3 Ni1 N4 C12 3.61(15) . . . . ?
N3 C11 C10 C9 0.7(3) . . . . ?
N3 C7 C8 C9 -0.3(4) . . . . ?
N2 N1 C6 C5 -6.0(3) . . . . ?
N2 N1 C6 C1 172.5(2) . . . . ?
N2 C7 C8 C9 -179.2(2) . . . . ?
C13 N4 C12 C11 179.71(18) . . . . ?
C13 C18 C17 C16 -0.5(5) . . . . ?
C18 C13 C14 C15 0.3(4) . . . . ?
C18 C17 C16 C15 0.0(6) . . . . ?
C17 C16 C15 C14 0.7(5) . . . . ?
C16 C15 C14 C13 -0.9(5) . . . . ?
C14 C13 C18 C17 0.3(4) . . . . ?
C12 N4 C13 C18 19.9(3) . . . . ?
C12 N4 C13 C14 -160.9(2) . . . . ?
C12 C11 C10 C9 -178.2(2) . . . . ?
C11 N3 C7 N2 179.07(17) . . . . ?
C11 N3 C7 C8 0.2(3) . . . . ?
C7 N3 C11 C12 178.60(18) . . . . ?
C7 N3 C11 C10 -0.4(3) . . . . ?
C7 C8 C9 C10 0.6(4) . . . . ?
C6 N1 N2 C7 -175.17(17) . . . . ?
C6 C5 C4 C3 0.6(5) . . . . ?
C5 C6 C1 C2 1.0(4) . . . . ?
C5 C4 C3 C2 0.3(5) . . . . ?
C4 C3 C2 C1 -0.6(6) . . . . ?
C3 C2 C1 C6 -0.1(5) . . . . ?
C1 C6 C5 C4 -1.2(4) . . . . ?
C8 C9 C10 C11 -0.8(4) . . . . ?

_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_10
_database_code_depnum_ccdc_archive 'CCDC 1887741'
loop_
_audit_author_name
_audit_author_address
'Bappaditya Goswami'
;IISER Kolkata
India
;
_audit_update_record             
;
2019-11-14 deposited with the CCDC.	2020-04-16 downloaded from the CCDC.
;
_audit_creation_date             2019-11-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C18 H14 I2 N4 Ni'
_chemical_formula_sum            'C18 H14 I2 N4 Ni'
_chemical_formula_weight         598.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.3761(6)
_cell_length_b                   15.2932(9)
_cell_length_c                   11.9597(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.1020(10)
_cell_angle_gamma                90.00
_cell_volume                     1890.29(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.48
_cell_measurement_theta_min      2.17
_exptl_absorpt_coefficient_mu    4.301
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.5181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1032 before and 0.0480 after correction.
The Ratio of minimum to maximum transmission is 0.6941.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.104
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21887
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.17
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3036
_reflns_number_total             3321
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0288
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0277P)²+6.2905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0709
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N2) = Uanis(N1)
3.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C5(H5), C2(H2), C10(H10), C1(H1), C4(H4), C9(H9), C3(H3), C8(H8),
 C14(H14), C18(H18), C17(H17), C16(H16), C15(H15)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
I2 I 0.39516(3) 0.235804(19) 0.47123(3) 0.02948(10) Uani 1 d . . .
I1 I 0.85397(3) 0.26260(2) 0.55751(3) 0.03300(11) Uani 1 d . . .
Ni1 Ni 0.62168(5) 0.20982(3) 0.57334(4) 0.02063(14) Uani 1 d . . .
N1 N 0.5879(3) 0.2897(2) 0.7204(3) 0.0224(5) Uani 1 d . . .
N3 N 0.6077(3) 0.1249(2) 0.6906(3) 0.0178(7) Uani 1 d . . .
N4 N 0.6523(3) 0.0848(2) 0.4912(3) 0.0213(7) Uani 1 d . . .
C12 C 0.6434(4) 0.0201(3) 0.5553(3) 0.0156(8) Uani 1 d . . .
H12 H 0.6522 -0.0370 0.5305 0.019 Uiso 1 calc . . R
N2 N 0.5768(3) 0.2450(2) 0.8082(3) 0.0224(5) Uani 1 d . . .
C7 C 0.5874(4) 0.1520(3) 0.7945(3) 0.0202(9) Uani 1 d . . .
C11 C 0.6187(4) 0.0398(3) 0.6695(3) 0.0196(8) Uani 1 d . . .
C6 C 0.5792(4) 0.3821(3) 0.7306(3) 0.0208(9) Uani 1 d . . .
C5 C 0.5642(4) 0.4237(3) 0.8331(4) 0.0277(10) Uani 1 d . . .
H5 H 0.5585 0.3911 0.8980 0.033 Uiso 1 calc . . R
C2 C 0.5812(4) 0.5217(3) 0.6390(4) 0.0254(10) Uani 1 d . . .
H2 H 0.5870 0.5546 0.5743 0.030 Uiso 1 calc . . R
C10 C 0.6091(4) -0.0233(3) 0.7510(4) 0.0252(10) Uani 1 d . . .
H10 H 0.6159 -0.0824 0.7345 0.030 Uiso 1 calc . . R
C13 C 0.6818(4) 0.0678(3) 0.3788(3) 0.0248(9) Uani 1 d . . .
C1 C 0.5871(4) 0.4307(3) 0.6345(4) 0.0236(9) Uani 1 d . . .
H1 H 0.5965 0.4027 0.5667 0.028 Uiso 1 calc . . R
C4 C 0.5582(4) 0.5135(3) 0.8361(4) 0.0287(10) Uani 1 d . . .
H4 H 0.5484 0.5416 0.9038 0.034 Uiso 1 calc . . R
C9 C 0.5890(4) 0.0046(3) 0.8576(4) 0.0281(10) Uani 1 d . . .
H9 H 0.5826 -0.0361 0.9145 0.034 Uiso 1 calc . . R
C3 C 0.5665(4) 0.5627(3) 0.7400(4) 0.0276(10) Uani 1 d . . .
H3 H 0.5622 0.6234 0.7434 0.033 Uiso 1 calc . . R
C8 C 0.5784(4) 0.0926(3) 0.8803(4) 0.0262(10) Uani 1 d . . .
H8 H 0.5654 0.1116 0.9523 0.031 Uiso 1 calc . . R
C14 C 0.7097(4) -0.0157(3) 0.3414(4) 0.0322(11) Uani 1 d . . .
H14 H 0.7088 -0.0635 0.3895 0.039 Uiso 1 calc . . R
C18 C 0.6834(5) 0.1393(3) 0.3070(4) 0.0336(11) Uani 1 d . . .
H18 H 0.6649 0.1950 0.3323 0.040 Uiso 1 calc . . R
C17 C 0.7130(5) 0.1267(4) 0.1973(4) 0.0415(13) Uani 1 d . . .
H17 H 0.7138 0.1741 0.1487 0.050 Uiso 1 calc . . R
C16 C 0.7410(5) 0.0449(4) 0.1606(4) 0.0425(14) Uani 1 d . . .
H16 H 0.7618 0.0372 0.0872 0.051 Uiso 1 calc . . R
C15 C 0.7388(5) -0.0266(4) 0.2312(4) 0.0411(13) Uani 1 d . . .
H15 H 0.7569 -0.0821 0.2048 0.049 Uiso 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
I2 Ni1 2.5813(6) . ?
I1 Ni1 2.5648(6) . ?
Ni1 N1 2.196(4) . ?
Ni1 N3 1.927(3) . ?
Ni1 N4 2.185(4) . ?
N1 N2 1.267(5) . ?
N1 C6 1.422(5) . ?
N3 C7 1.344(5) . ?
N3 C11 1.332(5) . ?
N4 C12 1.260(5) . ?
N4 C13 1.430(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.443(6) . ?
N2 C7 1.437(5) . ?
C7 C8 1.380(6) . ?
C11 C10 1.380(6) . ?
C6 C5 1.401(6) . ?
C6 C1 1.376(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.376(6) . ?
C2 H2 0.9300 . ?
C2 C1 1.395(6) . ?
C2 C3 1.381(6) . ?
C10 H10 0.9300 . ?
C10 C9 1.378(7) . ?
C13 C14 1.392(7) . ?
C13 C18 1.392(7) . ?
C1 H1 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.382(7) . ?
C9 H9 0.9300 . ?
C9 C8 1.379(7) . ?
C3 H3 0.9300 . ?
C8 H8 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.388(7) . ?
C18 H18 0.9300 . ?
C18 C17 1.386(7) . ?
C17 H17 0.9300 . ?
C17 C16 1.367(8) . ?
C16 H16 0.9300 . ?
C16 C15 1.383(8) . ?
C15 H15 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Ni1 I2 137.62(2) . . ?
N1 Ni1 I2 95.15(9) . . ?
N1 Ni1 I1 95.86(9) . . ?
N3 Ni1 I2 108.91(10) . . ?
N3 Ni1 I1 113.44(10) . . ?
N3 Ni1 N1 76.39(13) . . ?
N3 Ni1 N4 76.15(14) . . ?
N4 Ni1 I2 94.86(9) . . ?
N4 Ni1 I1 93.84(9) . . ?
N4 Ni1 N1 152.50(13) . . ?
N2 N1 Ni1 113.3(3) . . ?
N2 N1 C6 117.1(4) . . ?
C6 N1 Ni1 129.6(3) . . ?
C7 N3 Ni1 119.5(3) . . ?
C11 N3 Ni1 120.5(3) . . ?
C11 N3 C7 120.0(4) . . ?
C12 N4 Ni1 113.1(3) . . ?
C12 N4 C13 117.6(4) . . ?
C13 N4 Ni1 129.4(3) . . ?
N4 C12 H12 121.9 . . ?
N4 C12 C11 116.2(4) . . ?
C11 C12 H12 121.9 . . ?
N1 N2 C7 115.2(4) . . ?
N3 C7 N2 115.5(4) . . ?
N3 C7 C8 120.7(4) . . ?
C8 C7 N2 123.7(4) . . ?
N3 C11 C12 114.1(4) . . ?
N3 C11 C10 122.4(4) . . ?
C10 C11 C12 123.5(4) . . ?
C5 C6 N1 122.6(4) . . ?
C1 C6 N1 117.1(4) . . ?
C1 C6 C5 120.3(4) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 C6 119.0(4) . . ?
C4 C5 H5 120.5 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C3 C2 C1 119.7(4) . . ?
C11 C10 H10 121.2 . . ?
C9 C10 C11 117.6(4) . . ?
C9 C10 H10 121.2 . . ?
C14 C13 N4 122.5(4) . . ?
C14 C13 C18 120.6(4) . . ?
C18 C13 N4 116.9(4) . . ?
C6 C1 C2 120.0(4) . . ?
C6 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C5 C4 H4 119.5 . . ?
C5 C4 C3 121.0(4) . . ?
C3 C4 H4 119.5 . . ?
C10 C9 H9 119.8 . . ?
C10 C9 C8 120.4(4) . . ?
C8 C9 H9 119.8 . . ?
C2 C3 C4 120.0(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 118.9(4) . . ?
C9 C8 H8 120.5 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 118.9(5) . . ?
C15 C14 H14 120.5 . . ?
C13 C18 H18 120.3 . . ?
C17 C18 C13 119.3(5) . . ?
C17 C18 H18 120.3 . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.2(5) . . ?
C16 C17 H17 119.9 . . ?
C17 C16 H16 119.6 . . ?
C17 C16 C15 120.8(5) . . ?
C15 C16 H16 119.6 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(5) . . ?
C16 C15 H15 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I2 Ni1 N1 N2 108.7(3) . . . . ?
I2 Ni1 N1 C6 -72.4(3) . . . . ?
I2 Ni1 N3 C7 -91.3(3) . . . . ?
I2 Ni1 N3 C11 89.0(3) . . . . ?
I2 Ni1 N4 C12 -106.7(3) . . . . ?
I2 Ni1 N4 C13 74.3(3) . . . . ?
I1 Ni1 N1 N2 -112.2(3) . . . . ?
I1 Ni1 N1 C6 66.6(3) . . . . ?
I1 Ni1 N3 C7 90.1(3) . . . . ?
I1 Ni1 N3 C11 -89.6(3) . . . . ?
I1 Ni1 N4 C12 114.9(3) . . . . ?
I1 Ni1 N4 C13 -64.2(3) . . . . ?
Ni1 N1 N2 C7 -0.4(4) . . . . ?
Ni1 N1 C6 C5 -176.3(3) . . . . ?
Ni1 N1 C6 C1 3.2(6) . . . . ?
Ni1 N3 C7 N2 0.4(5) . . . . ?
Ni1 N3 C7 C8 -179.3(3) . . . . ?
Ni1 N3 C11 C12 1.1(5) . . . . ?
Ni1 N3 C11 C10 -179.9(3) . . . . ?
Ni1 N4 C12 C11 -1.6(4) . . . . ?
Ni1 N4 C13 C14 174.3(3) . . . . ?
Ni1 N4 C13 C18 -4.8(5) . . . . ?
N1 Ni1 N3 C7 -0.5(3) . . . . ?
N1 Ni1 N3 C11 179.8(3) . . . . ?
N1 Ni1 N4 C12 4.3(5) . . . . ?
N1 Ni1 N4 C13 -174.7(3) . . . . ?
N1 N2 C7 N3 0.1(5) . . . . ?
N1 N2 C7 C8 179.8(4) . . . . ?
N1 C6 C5 C4 179.2(4) . . . . ?
N1 C6 C1 C2 -179.1(4) . . . . ?
N3 Ni1 N1 N2 0.5(3) . . . . ?
N3 Ni1 N1 C6 179.3(4) . . . . ?
N3 Ni1 N4 C12 1.7(3) . . . . ?
N3 Ni1 N4 C13 -177.4(3) . . . . ?
N3 C7 C8 C9 -0.8(6) . . . . ?
N3 C11 C10 C9 -0.8(6) . . . . ?
N4 Ni1 N1 N2 -2.2(5) . . . . ?
N4 Ni1 N1 C6 176.7(3) . . . . ?
N4 Ni1 N3 C7 178.2(3) . . . . ?
N4 Ni1 N3 C11 -1.4(3) . . . . ?
N4 C12 C11 N3 0.5(5) . . . . ?
N4 C12 C11 C10 -178.5(4) . . . . ?
N4 C13 C14 C15 -179.3(4) . . . . ?
N4 C13 C18 C17 179.2(4) . . . . ?
C12 N4 C13 C14 -4.7(6) . . . . ?
C12 N4 C13 C18 176.1(4) . . . . ?
C12 C11 C10 C9 178.2(4) . . . . ?
N2 N1 C6 C5 2.5(6) . . . . ?
N2 N1 C6 C1 -178.0(4) . . . . ?
N2 C7 C8 C9 179.5(4) . . . . ?
C7 N3 C11 C12 -178.6(3) . . . . ?
C7 N3 C11 C10 0.5(6) . . . . ?
C11 N3 C7 N2 -179.9(3) . . . . ?
C11 N3 C7 C8 0.4(6) . . . . ?
C11 C10 C9 C8 0.4(6) . . . . ?
C6 N1 N2 C7 -179.4(3) . . . . ?
C6 C5 C4 C3 0.1(7) . . . . ?
C5 C6 C1 C2 0.4(6) . . . . ?
C5 C4 C3 C2 -0.1(7) . . . . ?
C10 C9 C8 C7 0.4(7) . . . . ?
C13 N4 C12 C11 177.6(3) . . . . ?
C13 C14 C15 C16 0.6(7) . . . . ?
C13 C18 C17 C16 -0.4(7) . . . . ?
C1 C6 C5 C4 -0.2(6) . . . . ?
C1 C2 C3 C4 0.2(7) . . . . ?
C3 C2 C1 C6 -0.4(6) . . . . ?
C14 C13 C18 C17 0.1(7) . . . . ?
C18 C13 C14 C15 -0.2(7) . . . . ?
C18 C17 C16 C15 0.8(8) . . . . ?
C17 C16 C15 C14 -0.9(7) . . . . ?

_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_Lx
_database_code_depnum_ccdc_archive 'CCDC 1887745'
loop_
_audit_author_name
_audit_author_address
'Bappaditya Goswami'
;IISER Kolkata
India
;
_audit_update_record             
;
2020-01-14 deposited with the CCDC.	2020-04-16 downloaded from the CCDC.
;
_audit_creation_date             2020-01-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C24 H26 N4'
_chemical_formula_sum            'C24 H26 N4'
_chemical_formula_weight         370.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   8.6058(4)
_cell_length_b                   10.9184(4)
_cell_length_c                   11.7427(4)
_cell_angle_alpha                68.670(3)
_cell_angle_beta                 83.291(3)
_cell_angle_gamma                89.466(3)
_cell_volume                     1020.09(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11418
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      66.2620
_cell_measurement_theta_min      4.0560
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16708
_diffrn_reflns_theta_full        66.11
_diffrn_reflns_theta_max         66.11
_diffrn_reflns_theta_min         4.07
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -12.00  102.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3311   57.0000  150.0000 114

#__ type_ start__ end____ width___ exp.time_
  2 omega  -17.00  111.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3311   77.0000  -60.0000 128

#__ type_ start__ end____ width___ exp.time_
  3 omega  -12.00  102.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3311   57.0000 -150.0000 114

#__ type_ start__ end____ width___ exp.time_
  4 omega  -58.00   70.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3311  -77.0000   30.0000 128

#__ type_ start__ end____ width___ exp.time_
  5 omega   30.00  144.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656   61.0000  -60.0000 114

#__ type_ start__ end____ width___ exp.time_
  6 omega   57.00  150.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656  178.0000  -60.0000 93

#__ type_ start__ end____ width___ exp.time_
  7 omega   30.00  144.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656   61.0000 -120.0000 114

#__ type_ start__ end____ width___ exp.time_
  8 omega  100.00  153.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656  111.0000 -150.0000 53

#__ type_ start__ end____ width___ exp.time_
  9 omega   30.00  144.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656   61.0000  -30.0000 114

#__ type_ start__ end____ width___ exp.time_
 10 omega  100.00  153.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656  111.0000 -180.0000 53

#__ type_ start__ end____ width___ exp.time_
 11 omega  100.00  153.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656  111.0000 -120.0000 53

#__ type_ start__ end____ width___ exp.time_
 12 omega  100.00  153.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656  111.0000  120.0000 53

#__ type_ start__ end____ width___ exp.time_
 13 omega  100.00  153.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656  111.0000  -30.0000 53

#__ type_ start__ end____ width___ exp.time_
 14 omega  100.00  153.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656  111.0000  -60.0000 53

#__ type_ start__ end____ width___ exp.time_
 15 omega  -10.00  151.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656   30.0000   60.0000 161

#__ type_ start__ end____ width___ exp.time_
 16 omega   30.00  144.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656   61.0000  -90.0000 114

#__ type_ start__ end____ width___ exp.time_
 17 omega   12.00  116.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656 -111.0000  -60.0000 104

#__ type_ start__ end____ width___ exp.time_
 18 omega   86.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  138.0000 -150.0000 92

#__ type_ start__ end____ width___ exp.time_
 19 omega   86.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  138.0000 -120.0000 92

#__ type_ start__ end____ width___ exp.time_
 20 omega  101.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  104.0000  -90.0000 77

#__ type_ start__ end____ width___ exp.time_
 21 omega   71.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   65.0000 -120.0000 107

#__ type_ start__ end____ width___ exp.time_
 22 omega  101.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  104.0000   30.0000 77

#__ type_ start__ end____ width___ exp.time_
 23 omega  101.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  104.0000   60.0000 77

#__ type_ start__ end____ width___ exp.time_
 24 omega   65.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 113

#__ type_ start__ end____ width___ exp.time_
 25 omega   29.00  145.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -65.0000  -30.0000 116

#__ type_ start__ end____ width___ exp.time_
 26 omega   86.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  138.0000  120.0000 92

#__ type_ start__ end____ width___ exp.time_
 27 omega   21.00  113.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000 -150.0000 92

#__ type_ start__ end____ width___ exp.time_
 28 omega   25.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   21.0000  120.0000 153

#__ type_ start__ end____ width___ exp.time_
 29 omega   25.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -32.0000  120.0000 153

#__ type_ start__ end____ width___ exp.time_
 30 omega   25.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -32.0000   30.0000 153

#__ type_ start__ end____ width___ exp.time_
 31 omega  101.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  104.0000  150.0000 77

#__ type_ start__ end____ width___ exp.time_
 32 omega  101.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  104.0000  120.0000 77

#__ type_ start__ end____ width___ exp.time_
 33 omega  101.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  104.0000  -30.0000 77

#__ type_ start__ end____ width___ exp.time_
 34 omega   29.00  145.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -65.0000  -60.0000 116

#__ type_ start__ end____ width___ exp.time_
 35 omega   21.00  113.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000  -30.0000 92

#__ type_ start__ end____ width___ exp.time_
 36 omega   21.00  113.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000  -90.0000 92

#__ type_ start__ end____ width___ exp.time_
 37 omega   69.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   70.0000  -33.1474 109

#__ type_ start__ end____ width___ exp.time_
 38 omega   25.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   21.0000  -30.0000 153

#__ type_ start__ end____ width___ exp.time_
 39 omega   21.00  113.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000   60.0000 92

#__ type_ start__ end____ width___ exp.time_
 40 omega  101.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  104.0000    0.0000 77

#__ type_ start__ end____ width___ exp.time_
 41 omega   27.00  123.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -127.0000 -148.8965 96

#__ type_ start__ end____ width___ exp.time_
 42 omega  -50.00   64.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3311  -57.0000  -90.0000 114

#__ type_ start__ end____ width___ exp.time_
 43 omega  -50.00   64.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3311  -57.0000   60.0000 114

#__ type_ start__ end____ width___ exp.time_
 44 omega  -23.00   31.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3311   90.0000   66.0000 54

#__ type_ start__ end____ width___ exp.time_
 45 omega  -17.00  111.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3311   77.0000  150.0000 128

#__ type_ start__ end____ width___ exp.time_
 46 omega  -50.00   64.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3311  -57.0000 -150.0000 114

#__ type_ start__ end____ width___ exp.time_
 47 omega  -12.00  102.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3311   57.0000   60.0000 114

#__ type_ start__ end____ width___ exp.time_
 48 omega   30.00  144.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656   61.0000  150.0000 114

#__ type_ start__ end____ width___ exp.time_
 49 omega   24.00  152.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656   77.0000  150.0000 128

#__ type_ start__ end____ width___ exp.time_
 50 omega   24.00  152.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656   77.0000   60.0000 128

#__ type_ start__ end____ width___ exp.time_
 51 omega   24.00  152.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656   77.0000    0.0000 128

#__ type_ start__ end____ width___ exp.time_
 52 omega   24.00  152.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656   77.0000   30.0000 128

#__ type_ start__ end____ width___ exp.time_
 53 omega   24.00  152.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656   77.0000  120.0000 128

#__ type_ start__ end____ width___ exp.time_
 54 omega   24.00  152.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656   77.0000  -60.0000 128

#__ type_ start__ end____ width___ exp.time_
 55 omega   24.00  152.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656   77.0000 -150.0000 128

#__ type_ start__ end____ width___ exp.time_
 56 omega   24.00  152.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656   77.0000 -120.0000 128

#__ type_ start__ end____ width___ exp.time_
 57 omega   24.00  152.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656   77.0000  -30.0000 128

#__ type_ start__ end____ width___ exp.time_
 58 omega   24.00  152.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656   77.0000   90.0000 128

#__ type_ start__ end____ width___ exp.time_
 59 omega   24.00  152.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656   77.0000 -180.0000 128

#__ type_ start__ end____ width___ exp.time_
 60 omega   65.00  167.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 102

#__ type_ start__ end____ width___ exp.time_
 61 omega   69.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   54.0000  150.0000 109
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0290936000
_diffrn_orient_matrix_UB_12      -0.0007631000
_diffrn_orient_matrix_UB_13      -0.1267255000
_diffrn_orient_matrix_UB_21      0.1705763000
_diffrn_orient_matrix_UB_22      -0.0381388000
_diffrn_orient_matrix_UB_23      -0.0220133000
_diffrn_orient_matrix_UB_31      -0.0508801000
_diffrn_orient_matrix_UB_32      -0.1466923000
_diffrn_orient_matrix_UB_33      0.0599227000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3281
_reflns_number_total             3526
_reflns_odcompleteness_completeness 96.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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         0.426
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3526
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0493P)²+0.3400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.0991
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C22(H22), C19(H19)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C10(H10), C17(H17), C8(H8), C9(H9), C16(H16), C15(H15), C2(H2),
 C1(H1), C5(H5), C3(H3), C4(H4)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C24(H24A,H24B,H24C), C21(H21A,H21B,H21C), C23(H23A,H23B,
 H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
N3 N 0.27803(11) 0.51069(9) 0.67121(9) 0.0214(2) Uani 1 d . . .
N4 N 0.51477(11) 0.73208(9) 0.74024(9) 0.0195(2) Uani 1 d . . .
N2 N 0.12509(12) 0.36741(10) 0.62506(9) 0.0260(2) Uani 1 d . . .
N1 N 0.09256(12) 0.33109(10) 0.54173(9) 0.0262(2) Uani 1 d . . .
C18 C 0.68886(13) 0.69040(11) 0.89786(10) 0.0203(2) Uani 1 d . . .
C13 C 0.54930(13) 0.74303(11) 0.85270(10) 0.0195(2) Uani 1 d . . .
C12 C 0.42380(13) 0.63765(11) 0.74943(10) 0.0198(2) Uani 1 d . . .
H12 H 0.3812 0.5805 0.8294 0.024 Uiso 1 calc . . R
C11 C 0.38084(13) 0.61221(11) 0.64193(11) 0.0196(2) Uani 1 d . . .
C10 C 0.44236(13) 0.68623(11) 0.52147(11) 0.0219(3) Uani 1 d . . .
H10 H 0.5150 0.7575 0.5041 0.026 Uiso 1 calc . . R
C22 C 0.30432(14) 0.87509(12) 0.85340(11) 0.0254(3) Uani 1 d . . .
H22 H 0.2559 0.8125 0.8221 0.031 Uiso 1 calc . . R
C7 C 0.23440(13) 0.47986(11) 0.57968(11) 0.0218(3) Uani 1 d . . .
C17 C 0.72220(14) 0.70052(11) 1.00767(11) 0.0244(3) Uani 1 d . . .
H17 H 0.8141 0.6629 1.0418 0.029 Uiso 1 calc . . R
C14 C 0.44905(14) 0.81149(11) 0.91013(11) 0.0220(3) Uani 1 d . . .
C19 C 0.79829(13) 0.62356(11) 0.82922(10) 0.0224(3) Uani 1 d . . .
H19 H 0.7824 0.6626 0.7403 0.027 Uiso 1 calc . . R
C8 C 0.28881(14) 0.54808(12) 0.45627(11) 0.0248(3) Uani 1 d . . .
H8 H 0.2543 0.5234 0.3934 0.030 Uiso 1 calc . . R
C6 C -0.01410(14) 0.22060(11) 0.58210(12) 0.0242(3) Uani 1 d . . .
C9 C 0.39423(14) 0.65262(12) 0.42750(11) 0.0249(3) Uani 1 d . . .
H9 H 0.4335 0.7011 0.3441 0.030 Uiso 1 calc . . R
C16 C 0.62325(15) 0.76454(12) 1.06740(11) 0.0266(3) Uani 1 d . . .
H16 H 0.6470 0.7697 1.1426 0.032 Uiso 1 calc . . R
C15 C 0.48964(15) 0.82124(12) 1.01823(11) 0.0255(3) Uani 1 d . . .
H15 H 0.4246 0.8675 1.0588 0.031 Uiso 1 calc . . R
C2 C -0.17458(15) 0.04314(12) 0.73162(12) 0.0293(3) Uani 1 d . . .
H2 H -0.2146 -0.0064 0.8146 0.035 Uiso 1 calc . . R
C1 C -0.07233(15) 0.14922(12) 0.70563(12) 0.0274(3) Uani 1 d . . .
H1 H -0.0419 0.1735 0.7700 0.033 Uiso 1 calc . . R
C5 C -0.05961(15) 0.18518(13) 0.48926(12) 0.0289(3) Uani 1 d . . .
H5 H -0.0195 0.2338 0.4061 0.035 Uiso 1 calc . . R
C20 C 0.75972(15) 0.47572(12) 0.87369(12) 0.0288(3) Uani 1 d . . .
H20A H 0.7733 0.4346 0.9611 0.043 Uiso 1 calc . . GR
H20B H 0.8301 0.4362 0.8258 0.043 Uiso 1 calc . . GR
H20C H 0.6511 0.4616 0.8626 0.043 Uiso 1 calc . . GR
C24 C 0.35141(15) 1.00158(13) 0.74233(12) 0.0302(3) Uani 1 d . . .
H24A H 0.4070 1.0627 0.7687 0.045 Uiso 1 calc . . GR
H24B H 0.2573 1.0425 0.7075 0.045 Uiso 1 calc . . GR
H24C H 0.4200 0.9804 0.6798 0.045 Uiso 1 calc . . GR
C3 C -0.21934(14) 0.00849(12) 0.63719(12) 0.0280(3) Uani 1 d . . .
H3 H -0.2894 -0.0649 0.6560 0.034 Uiso 1 calc . . R
C21 C 0.97047(15) 0.64777(14) 0.83816(12) 0.0317(3) Uani 1 d . . .
H21A H 0.9943 0.7427 0.8074 0.047 Uiso 1 calc . . GR
H21B H 1.0369 0.6078 0.7885 0.047 Uiso 1 calc . . GR
H21C H 0.9905 0.6083 0.9243 0.047 Uiso 1 calc . . GR
C4 C -0.16264(15) 0.08000(13) 0.51601(12) 0.0302(3) Uani 1 d . . .
H4 H -0.1946 0.0567 0.4516 0.036 Uiso 1 calc . . R
C23 C 0.17980(15) 0.90226(13) 0.94451(13) 0.0327(3) Uani 1 d . . .
H23A H 0.1543 0.8213 1.0165 0.049 Uiso 1 calc . . GR
H23B H 0.0854 0.9327 0.9047 0.049 Uiso 1 calc . . GR
H23C H 0.2200 0.9702 0.9708 0.049 Uiso 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
N3 C11 1.3415(15) . ?
N3 C7 1.3301(15) . ?
N4 C13 1.4332(14) . ?
N4 C12 1.2657(15) . ?
N2 N1 1.2415(14) . ?
N2 C7 1.4508(16) . ?
N1 C6 1.4232(16) . ?
C18 C13 1.4029(16) . ?
C18 C17 1.3956(16) . ?
C18 C19 1.5189(16) . ?
C13 C14 1.4059(16) . ?
C12 C11 1.4742(15) . ?
C11 C10 1.3913(17) . ?
C10 C9 1.3886(16) . ?
C22 C14 1.5227(16) . ?
C22 C24 1.5328(18) . ?
C22 C23 1.5290(17) . ?
C7 C8 1.3918(18) . ?
C17 C16 1.3827(18) . ?
C14 C15 1.3954(17) . ?
C19 C20 1.5313(16) . ?
C19 C21 1.5298(17) . ?
C8 C9 1.3810(17) . ?
C6 C1 1.4063(18) . ?
C6 C5 1.3786(18) . ?
C16 C15 1.3858(18) . ?
C2 C1 1.3814(18) . ?
C2 C3 1.3888(18) . ?
C5 C4 1.3767(18) . ?
C3 C4 1.3818(19) . ?

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
C7 N3 C11 117.71(10) . . ?
C12 N4 C13 117.04(9) . . ?
N1 N2 C7 112.38(10) . . ?
N2 N1 C6 114.35(10) . . ?
C13 C18 C19 120.54(10) . . ?
C17 C18 C13 117.87(11) . . ?
C17 C18 C19 121.59(10) . . ?
C18 C13 N4 117.84(10) . . ?
C18 C13 C14 122.19(10) . . ?
C14 C13 N4 119.87(10) . . ?
N4 C12 C11 123.08(10) . . ?
N3 C11 C12 113.77(10) . . ?
N3 C11 C10 123.27(10) . . ?
C10 C11 C12 122.97(10) . . ?
C9 C10 C11 117.92(11) . . ?
C14 C22 C24 110.14(10) . . ?
C14 C22 C23 113.91(10) . . ?
C23 C22 C24 110.53(10) . . ?
N3 C7 N2 111.61(10) . . ?
N3 C7 C8 123.36(11) . . ?
C8 C7 N2 125.03(10) . . ?
C16 C17 C18 120.85(11) . . ?
C13 C14 C22 120.55(10) . . ?
C15 C14 C13 117.52(11) . . ?
C15 C14 C22 121.90(10) . . ?
C18 C19 C20 111.59(10) . . ?
C18 C19 C21 112.17(10) . . ?
C21 C19 C20 110.28(10) . . ?
C9 C8 C7 118.28(11) . . ?
C1 C6 N1 124.92(11) . . ?
C5 C6 N1 114.83(11) . . ?
C5 C6 C1 120.25(11) . . ?
C8 C9 C10 119.46(11) . . ?
C17 C16 C15 120.37(11) . . ?
C16 C15 C14 121.09(11) . . ?
C1 C2 C3 120.42(12) . . ?
C2 C1 C6 118.72(12) . . ?
C4 C5 C6 120.60(12) . . ?
C4 C3 C2 120.43(12) . . ?
C5 C4 C3 119.58(12) . . ?

_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_3
_database_code_depnum_ccdc_archive 'CCDC 1887737'
loop_
_audit_author_name
_audit_author_address
'Bappaditya Goswami'
;IISER Kolkata
India
;
_audit_update_record             
;
2019-11-14 deposited with the CCDC.	2020-04-16 downloaded from the CCDC.
;
_audit_creation_date             2019-11-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C36 H32 Cl4 N8 Ni2'
_chemical_formula_sum            'C36 H32 Cl4 N8 Ni2'
_chemical_formula_weight         835.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.6504(4)
_cell_length_b                   14.5816(5)
_cell_length_c                   12.5608(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.294(2)
_cell_angle_gamma                90.00
_cell_volume                     1749.05(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      2.50
_exptl_absorpt_coefficient_mu    1.423
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6498
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0762 before and 0.0553 after correction.
The Ratio of minimum to maximum transmission is 0.8715.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            34651
_diffrn_reflns_theta_full        27.63
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         2.15
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3201
_reflns_number_total             4056
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4056
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0256P)²+0.5458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0663
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
N1 N 0.75598(16) 0.14095(11) 0.93823(12) 0.0306(3) Uani 1 d . . .
Ni1 Ni 0.88348(2) 0.032681(16) 0.872459(19) 0.02926(8) Uani 1 d . . .
Cl1 Cl 0.87554(7) 0.12644(4) 0.72111(4) 0.05087(16) Uani 1 d . . .
Cl2 Cl 0.88184(5) -0.05600(3) 1.05310(4) 0.03471(12) Uani 1 d . . .
C5 C 0.7000(2) 0.28138(15) 1.03393(18) 0.0429(5) Uani 1 d . . .
N2 N 0.62614(16) 0.12605(12) 0.92583(14) 0.0367(4) Uani 1 d . . .
C8 C 0.4495(2) 0.01298(17) 0.86433(18) 0.0430(5) Uani 1 d . . .
C10 C 0.5185(2) -0.12365(17) 0.78285(19) 0.0449(5) Uani 1 d . . .
N3 N 0.68683(15) -0.00933(11) 0.84077(12) 0.0302(3) Uani 1 d . . .
N4 N 0.91028(17) -0.10279(12) 0.79872(15) 0.0359(4) Uani 1 d . . .
C18 C 1.0779(2) -0.21394(15) 0.74328(19) 0.0432(5) Uani 1 d . . .
C1 C 0.9256(2) 0.26199(15) 0.97575(17) 0.0392(5) Uani 1 d . . .
C2 C 0.9648(3) 0.34835(16) 1.0160(2) 0.0509(6) Uani 1 d . . .
C3 C 0.8721(3) 0.39983(17) 1.0652(2) 0.0564(7) Uani 1 d . . .
C4 C 0.7413(3) 0.36633(16) 1.0748(2) 0.0519(6) Uani 1 d . . .
C6 C 0.7930(2) 0.22938(13) 0.98418(15) 0.0332(4) Uani 1 d . . .
C7 C 0.58727(19) 0.04087(14) 0.87612(15) 0.0327(4) Uani 1 d . . .
C9 C 0.4161(2) -0.07116(18) 0.81752(19) 0.0469(6) Uani 1 d . . .
C11 C 0.6553(2) -0.09019(14) 0.79459(16) 0.0355(4) Uani 1 d . . .
C12 C 0.7720(2) -0.13759(18) 0.7512(2) 0.0473(6) Uani 1 d . . .
C13 C 1.01342(19) -0.12968(13) 0.73031(15) 0.0320(4) Uani 1 d . . .
C17 C 1.1684(3) -0.24231(17) 0.6731(2) 0.0502(6) Uani 1 d . . .
C16 C 1.1899(2) -0.18778(18) 0.5890(2) 0.0494(6) Uani 1 d . . .
C15 C 1.1272(3) -0.10318(18) 0.5766(2) 0.0515(6) Uani 1 d . . .
C14 C 1.0394(2) -0.07317(17) 0.64738(19) 0.0446(5) Uani 1 d . . .
H9 H 0.322(3) -0.0924(17) 0.8098(18) 0.058(7) Uiso 1 d . . .
H4A H 0.678(3) 0.3996(18) 1.111(2) 0.064(8) Uiso 1 d . . .
H8 H 0.385(2) 0.0521(16) 0.8893(17) 0.047(7) Uiso 1 d . . .
H1 H 0.983(2) 0.2277(14) 0.9411(17) 0.040(6) Uiso 1 d . . .
H5 H 0.612(2) 0.2578(15) 1.0414(16) 0.042(6) Uiso 1 d . . .
H3 H 0.898(3) 0.4567(19) 1.095(2) 0.066(8) Uiso 1 d . . .
H10 H 0.500(2) -0.1832(18) 0.7516(19) 0.060(7) Uiso 1 d . . .
H2 H 1.056(3) 0.3694(17) 1.012(2) 0.064(8) Uiso 1 d . . .
H12A H 0.767(3) -0.202(2) 0.759(2) 0.080(9) Uiso 1 d . . .
H12B H 0.765(3) -0.123(2) 0.667(2) 0.091(10) Uiso 1 d . . .
H16 H 1.245(3) -0.2138(17) 0.535(2) 0.065(7) Uiso 1 d . . .
H18 H 1.057(2) -0.2543(15) 0.7998(17) 0.048(6) Uiso 1 d . . .
H17 H 1.213(3) -0.3038(19) 0.685(2) 0.073(8) Uiso 1 d . . .
H15 H 1.143(2) -0.0639(16) 0.517(2) 0.055(7) Uiso 1 d . . .
H14 H 0.993(3) -0.015(2) 0.639(2) 0.075(9) Uiso 1 d . . .
H4 H 0.928(3) -0.1328(19) 0.863(2) 0.079(9) Uiso 1 d . . .


_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
N1 Ni1 2.2321(15) . ?
N1 N2 1.259(2) . ?
N1 C6 1.437(2) . ?
Ni1 Cl1 2.3339(6) . ?
Ni1 Cl2 2.3469(5) 3_757 ?
Ni1 Cl2 2.6136(5) . ?
Ni1 N3 1.9792(15) . ?
Ni1 N4 2.2127(17) . ?
Cl2 Ni1 2.3469(5) 3_757 ?
C5 C4 1.377(3) . ?
C5 C6 1.390(3) . ?
C5 H5 0.94(2) . ?
N2 C7 1.416(3) . ?
C8 C7 1.378(3) . ?
C8 C9 1.379(3) . ?
C8 H8 0.93(2) . ?
C10 C9 1.370(3) . ?
C10 C11 1.395(3) . ?
C10 H10 0.96(3) . ?
N3 C7 1.334(2) . ?
N3 C11 1.330(2) . ?
N4 C12 1.471(3) . ?
N4 C13 1.459(2) . ?
N4 H4 0.91(3) . ?
C18 C13 1.376(3) . ?
C18 C17 1.391(3) . ?
C18 H18 0.97(2) . ?
C1 C2 1.389(3) . ?
C1 C6 1.383(3) . ?
C1 H1 0.90(2) . ?
C2 C3 1.380(3) . ?
C2 H2 0.94(3) . ?
C3 C4 1.375(4) . ?
C3 H3 0.93(3) . ?
C4 H4A 0.94(3) . ?
C9 H9 0.95(2) . ?
C11 C12 1.490(3) . ?
C12 H12A 0.95(3) . ?
C12 H12B 1.08(3) . ?
C13 C14 1.379(3) . ?
C17 C16 1.362(4) . ?
C17 H17 1.00(3) . ?
C16 C15 1.373(3) . ?
C16 H16 0.99(2) . ?
C15 C14 1.384(3) . ?
C15 H15 0.98(2) . ?
C14 H14 0.96(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
N2 N1 Ni1 115.09(12) . . ?
N2 N1 C6 112.95(15) . . ?
C6 N1 Ni1 131.69(12) . . ?
N1 Ni1 Cl1 86.10(4) . . ?
N1 Ni1 Cl2 107.57(4) . 3_757 ?
N1 Ni1 Cl2 87.47(4) . . ?
Cl1 Ni1 Cl2 173.40(2) . . ?
Cl1 Ni1 Cl2 98.98(2) . 3_757 ?
Cl2 Ni1 Cl2 81.498(18) 3_757 . ?
N3 Ni1 N1 74.31(6) . . ?
N3 Ni1 Cl1 95.72(5) . . ?
N3 Ni1 Cl2 84.01(5) . . ?
N3 Ni1 Cl2 165.27(5) . 3_757 ?
N3 Ni1 N4 78.82(6) . . ?
N4 Ni1 N1 152.91(6) . . ?
N4 Ni1 Cl1 100.03(5) . . ?
N4 Ni1 Cl2 86.41(5) . . ?
N4 Ni1 Cl2 97.57(5) . 3_757 ?
Ni1 Cl2 Ni1 98.502(17) 3_757 . ?
C4 C5 C6 119.1(2) . . ?
C4 C5 H5 120.8(13) . . ?
C6 C5 H5 120.1(13) . . ?
N1 N2 C7 113.66(15) . . ?
C7 C8 C9 118.1(2) . . ?
C7 C8 H8 117.5(14) . . ?
C9 C8 H8 124.4(14) . . ?
C9 C10 C11 119.1(2) . . ?
C9 C10 H10 122.6(14) . . ?
C11 C10 H10 118.3(14) . . ?
C7 N3 Ni1 118.62(13) . . ?
C11 N3 Ni1 120.97(13) . . ?
C11 N3 C7 120.08(16) . . ?
Ni1 N4 H4 94.3(18) . . ?
C12 N4 Ni1 108.89(13) . . ?
C12 N4 H4 103.7(18) . . ?
C13 N4 Ni1 128.11(12) . . ?
C13 N4 C12 108.93(16) . . ?
C13 N4 H4 109.6(18) . . ?
C13 C18 C17 120.3(2) . . ?
C13 C18 H18 119.4(13) . . ?
C17 C18 H18 120.2(13) . . ?
C2 C1 H1 121.6(14) . . ?
C6 C1 C2 119.4(2) . . ?
C6 C1 H1 119.0(13) . . ?
C1 C2 H2 119.0(16) . . ?
C3 C2 C1 119.7(2) . . ?
C3 C2 H2 121.2(16) . . ?
C2 C3 H3 120.7(17) . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 H3 118.7(16) . . ?
C5 C4 H4A 117.8(16) . . ?
C3 C4 C5 120.5(2) . . ?
C3 C4 H4A 121.7(16) . . ?
C5 C6 N1 122.07(18) . . ?
C1 C6 N1 117.19(17) . . ?
C1 C6 C5 120.7(2) . . ?
C8 C7 N2 119.75(18) . . ?
N3 C7 N2 118.06(16) . . ?
N3 C7 C8 122.18(19) . . ?
C8 C9 H9 119.6(15) . . ?
C10 C9 C8 119.9(2) . . ?
C10 C9 H9 120.5(15) . . ?
C10 C11 C12 123.6(2) . . ?
N3 C11 C10 120.65(19) . . ?
N3 C11 C12 115.67(17) . . ?
N4 C12 C11 112.40(18) . . ?
N4 C12 H12A 110.8(17) . . ?
N4 C12 H12B 105.0(16) . . ?
C11 C12 H12A 111.7(17) . . ?
C11 C12 H12B 108.7(16) . . ?
H12A C12 H12B 108(2) . . ?
C18 C13 N4 120.34(19) . . ?
C18 C13 C14 119.7(2) . . ?
C14 C13 N4 119.85(19) . . ?
C18 C17 H17 118.0(15) . . ?
C16 C17 C18 119.9(2) . . ?
C16 C17 H17 122.1(15) . . ?
C17 C16 C15 119.9(2) . . ?
C17 C16 H16 117.4(15) . . ?
C15 C16 H16 122.6(15) . . ?
C16 C15 C14 120.8(2) . . ?
C16 C15 H15 119.9(14) . . ?
C14 C15 H15 119.3(14) . . ?
C13 C14 C15 119.4(2) . . ?
C13 C14 H14 118.6(16) . . ?
C15 C14 H14 122.0(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ni1 Cl2 Ni1 -108.18(4) . . . 3_757 ?
N1 Ni1 N3 C7 -3.15(14) . . . . ?
N1 Ni1 N3 C11 -176.63(16) . . . . ?
N1 Ni1 N4 C12 17.7(2) . . . . ?
N1 Ni1 N4 C13 152.48(14) . . . . ?
N1 N2 C7 C8 175.56(18) . . . . ?
N1 N2 C7 N3 -5.3(2) . . . . ?
Ni1 N1 N2 C7 2.5(2) . . . . ?
Ni1 N1 C6 C5 -171.05(15) . . . . ?
Ni1 N1 C6 C1 9.8(3) . . . . ?
Ni1 N3 C7 N2 5.8(2) . . . . ?
Ni1 N3 C7 C8 -175.15(16) . . . . ?
Ni1 N3 C11 C10 173.16(16) . . . . ?
Ni1 N3 C11 C12 -10.7(3) . . . . ?
Ni1 N4 C12 C11 -18.3(3) . . . . ?
Ni1 N4 C13 C18 139.19(17) . . . . ?
Ni1 N4 C13 C14 -45.4(3) . . . . ?
Cl1 Ni1 Cl2 Ni1 -94.64(19) . . . 3_757 ?
Cl1 Ni1 N3 C7 -87.46(14) . . . . ?
Cl1 Ni1 N3 C11 99.05(15) . . . . ?
Cl1 Ni1 N4 C12 -83.47(15) . . . . ?
Cl1 Ni1 N4 C13 51.28(17) . . . . ?
Cl2 Ni1 Cl2 Ni1 0.0 3_757 . . 3_757 ?
Cl2 Ni1 N3 C7 96.3(2) 3_757 . . . ?
Cl2 Ni1 N3 C7 85.91(14) . . . . ?
Cl2 Ni1 N3 C11 -87.58(15) . . . . ?
Cl2 Ni1 N3 C11 -77.2(3) 3_757 . . . ?
Cl2 Ni1 N4 C12 175.96(15) 3_757 . . . ?
Cl2 Ni1 N4 C12 95.04(15) . . . . ?
Cl2 Ni1 N4 C13 -49.29(17) 3_757 . . . ?
Cl2 Ni1 N4 C13 -130.21(17) . . . . ?
N2 N1 Ni1 Cl1 97.25(13) . . . . ?
N2 N1 Ni1 Cl2 -84.30(13) . . . . ?
N2 N1 Ni1 Cl2 -164.56(12) . . . 3_757 ?
N2 N1 Ni1 N3 0.19(13) . . . . ?
N2 N1 Ni1 N4 -7.2(2) . . . . ?
N2 N1 C6 C5 15.3(3) . . . . ?
N2 N1 C6 C1 -163.83(18) . . . . ?
C10 C11 C12 N4 -164.4(2) . . . . ?
N3 Ni1 Cl2 Ni1 177.34(5) . . . 3_757 ?
N3 Ni1 N4 C12 10.44(15) . . . . ?
N3 Ni1 N4 C13 145.19(18) . . . . ?
N3 C11 C12 N4 19.6(3) . . . . ?
N4 Ni1 Cl2 Ni1 98.22(5) . . . 3_757 ?
N4 Ni1 N3 C7 173.42(15) . . . . ?
N4 Ni1 N3 C11 -0.07(15) . . . . ?
N4 C13 C14 C15 -173.8(2) . . . . ?
C18 C13 C14 C15 1.7(3) . . . . ?
C18 C17 C16 C15 3.0(4) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C2 C1 C6 N1 178.01(19) . . . . ?
C2 C1 C6 C5 -1.1(3) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C4 C5 C6 N1 -178.9(2) . . . . ?
C4 C5 C6 C1 0.2(3) . . . . ?
C6 N1 Ni1 Cl1 -76.32(15) . . . . ?
C6 N1 Ni1 Cl2 21.88(16) . . . 3_757 ?
C6 N1 Ni1 Cl2 102.14(15) . . . . ?
C6 N1 Ni1 N3 -173.37(17) . . . . ?
C6 N1 Ni1 N4 179.20(16) . . . . ?
C6 N1 N2 C7 177.30(15) . . . . ?
C6 C5 C4 C3 0.9(4) . . . . ?
C6 C1 C2 C3 1.0(4) . . . . ?
C7 C8 C9 C10 -1.0(3) . . . . ?
C7 N3 C11 C10 -0.2(3) . . . . ?
C7 N3 C11 C12 175.91(19) . . . . ?
C9 C8 C7 N2 -178.71(19) . . . . ?
C9 C8 C7 N3 2.2(3) . . . . ?
C9 C10 C11 N3 1.4(3) . . . . ?
C9 C10 C11 C12 -174.4(2) . . . . ?
C11 C10 C9 C8 -0.7(4) . . . . ?
C11 N3 C7 N2 179.31(17) . . . . ?
C11 N3 C7 C8 -1.6(3) . . . . ?
C12 N4 C13 C18 -86.1(2) . . . . ?
C12 N4 C13 C14 89.4(2) . . . . ?
C13 N4 C12 C11 -162.1(2) . . . . ?
C13 C18 C17 C16 -2.2(4) . . . . ?
C17 C18 C13 N4 175.3(2) . . . . ?
C17 C18 C13 C14 -0.2(3) . . . . ?
C17 C16 C15 C14 -1.5(4) . . . . ?
C16 C15 C14 C13 -0.8(4) . . . . ?

_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_7
_database_code_depnum_ccdc_archive 'CCDC 1887739'
loop_
_audit_author_name
_audit_author_address
'Bappaditya Goswami'
;IISER Kolkata
India
;
_audit_update_record             
;
2019-11-14 deposited with the CCDC.	2020-04-16 downloaded from the CCDC.
;
_audit_creation_date             2019-11-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C24 H26 Cl2 N4 Ni'
_chemical_formula_sum            'C24 H26 Cl2 N4 Ni'
_chemical_formula_weight         500.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.0222(4)
_cell_length_b                   12.3486(2)
_cell_length_c                   20.4706(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.436(2)
_cell_angle_gamma                90.00
_cell_volume                     4808.36(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    21647
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      66.4460
_cell_measurement_theta_min      3.1780
_exptl_absorpt_coefficient_mu    3.345
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43122
_diffrn_reflns_theta_full        66.36
_diffrn_reflns_theta_max         66.36
_diffrn_reflns_theta_min         3.16
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   13.00  102.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3311   38.0000  -60.0000 89

#__ type_ start__ end____ width___ exp.time_
  2 omega   87.00  114.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656   61.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega   87.00  177.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   32.0000  -60.0000 90

#__ type_ start__ end____ width___ exp.time_
  4 omega  144.00  169.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
  5 omega  134.00  161.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   21.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega  127.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -21.0000  -90.0000 51

#__ type_ start__ end____ width___ exp.time_
  7 omega  131.00  174.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -32.0000  -60.0000 43

#__ type_ start__ end____ width___ exp.time_
  8 omega  109.00  136.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -54.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
  9 omega  108.00  144.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -65.0000   30.0000 36

#__ type_ start__ end____ width___ exp.time_
 10 omega   86.00  144.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -90.0000 58

#__ type_ start__ end____ width___ exp.time_
 11 omega  103.00  130.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -65.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 12 omega  106.00  177.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -32.0000 -150.0000 71

#__ type_ start__ end____ width___ exp.time_
 13 omega  106.00  133.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656   61.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
 14 omega  101.00  152.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656  111.0000 -180.0000 51

#__ type_ start__ end____ width___ exp.time_
 15 omega  122.00  177.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  104.0000 -180.0000 55

#__ type_ start__ end____ width___ exp.time_
 16 omega  150.00  177.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  138.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 17 omega  136.00  161.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  138.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 18 omega  129.00  157.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 28

#__ type_ start__ end____ width___ exp.time_
 19 omega  111.00  138.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  104.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 20 omega  112.00  154.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  138.0000  -90.0000 42

#__ type_ start__ end____ width___ exp.time_
 21 omega  101.00  151.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656  111.0000 -150.0000 50

#__ type_ start__ end____ width___ exp.time_
 22 omega   95.00  122.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  138.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 23 omega   72.00  177.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   65.0000 -150.0000 105

#__ type_ start__ end____ width___ exp.time_
 24 omega  112.00  166.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   11.0000    0.0000 54

#__ type_ start__ end____ width___ exp.time_
 25 omega  134.00  161.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  104.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
 26 omega  148.00  175.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   65.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 27 omega  112.00  163.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  104.0000   30.0000 51

#__ type_ start__ end____ width___ exp.time_
 28 omega  101.00  153.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656  111.0000   30.0000 52

#__ type_ start__ end____ width___ exp.time_
 29 omega   99.00  126.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   65.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
 30 omega   83.00  136.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656   61.0000   90.0000 53

#__ type_ start__ end____ width___ exp.time_
 31 omega   97.00  131.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  138.0000  150.0000 34

#__ type_ start__ end____ width___ exp.time_
 32 omega   73.00  103.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   54.0000   30.0000 30

#__ type_ start__ end____ width___ exp.time_
 33 omega   74.00  123.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   43.0000  -30.0000 49

#__ type_ start__ end____ width___ exp.time_
 34 omega   74.00   99.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -32.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 35 omega   60.00   88.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -54.0000  -30.0000 28

#__ type_ start__ end____ width___ exp.time_
 36 omega   71.00  102.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -65.0000   30.0000 31

#__ type_ start__ end____ width___ exp.time_
 37 omega   89.00  116.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -54.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
 38 omega   63.00   96.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000   60.0000 33

#__ type_ start__ end____ width___ exp.time_
 39 omega   82.00  117.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -121.0000   74.3716 35

#__ type_ start__ end____ width___ exp.time_
 40 omega   67.00  118.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -117.0000  176.4070 51

#__ type_ start__ end____ width___ exp.time_
 41 omega   90.00  146.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -68.0000  175.3804 56

#__ type_ start__ end____ width___ exp.time_
 42 omega   68.00  120.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -132.0000   61.3813 52

#__ type_ start__ end____ width___ exp.time_
 43 omega   52.00   82.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -68.0000  175.3804 30

#__ type_ start__ end____ width___ exp.time_
 44 omega   29.00   89.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000   90.0000 60

#__ type_ start__ end____ width___ exp.time_
 45 omega   42.00   67.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -54.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 46 omega   23.00   50.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
 47 omega   22.00   82.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000  150.0000 60

#__ type_ start__ end____ width___ exp.time_
 48 omega   25.00   61.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -117.0000  176.4070 36

#__ type_ start__ end____ width___ exp.time_
 49 omega    8.00   47.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3311  -57.0000   60.0000 39

#__ type_ start__ end____ width___ exp.time_
 50 omega  -38.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3311  -57.0000  150.0000 98

#__ type_ start__ end____ width___ exp.time_
 51 omega   37.00  137.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656   61.0000  -30.0000 100

#__ type_ start__ end____ width___ exp.time_
 52 omega   59.00  119.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3311  178.0000   90.0000 60

#__ type_ start__ end____ width___ exp.time_
 53 omega   33.00  152.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656   77.0000    0.0000 119

#__ type_ start__ end____ width___ exp.time_
 54 omega   57.00  149.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656  178.0000  -90.0000 92

#__ type_ start__ end____ width___ exp.time_
 55 omega   38.00   81.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   32.0000  -60.0000 43

#__ type_ start__ end____ width___ exp.time_
 56 omega   67.00   97.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   21.0000 -150.0000 30

#__ type_ start__ end____ width___ exp.time_
 57 omega   24.00   49.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -21.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 58 omega   28.00   57.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -32.0000  -60.0000 29

#__ type_ start__ end____ width___ exp.time_
 59 omega   39.00   80.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -90.0000 41

#__ type_ start__ end____ width___ exp.time_
 60 omega   99.00  155.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -89.0000 -150.0000 56

#__ type_ start__ end____ width___ exp.time_
 61 omega   92.00  119.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -89.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 62 omega   53.00   91.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -180.0000 38

#__ type_ start__ end____ width___ exp.time_
 63 omega   26.00  110.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000  -90.0000 84

#__ type_ start__ end____ width___ exp.time_
 64 omega   28.00   53.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   11.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
 65 omega   31.00  143.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656   61.0000   60.0000 112

#__ type_ start__ end____ width___ exp.time_
 66 omega   33.00   90.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656   61.0000  150.0000 57

#__ type_ start__ end____ width___ exp.time_
 67 omega   13.00  114.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       67.1656 -111.0000 -120.0000 101

#__ type_ start__ end____ width___ exp.time_
 68 omega   24.00  103.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -143.6783 79

#__ type_ start__ end____ width___ exp.time_
 69 omega   25.00   50.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 70 omega  -48.00   97.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3311  -19.0000  -60.0000 145

#__ type_ start__ end____ width___ exp.time_
 71 omega   -3.00   22.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3311   57.0000 -180.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0586691000
_diffrn_orient_matrix_UB_12      0.0668104000
_diffrn_orient_matrix_UB_13      0.0330821000
_diffrn_orient_matrix_UB_21      -0.0558401000
_diffrn_orient_matrix_UB_22      0.0680613000
_diffrn_orient_matrix_UB_23      0.0355334000
_diffrn_orient_matrix_UB_31      0.0014614000
_diffrn_orient_matrix_UB_32      -0.0804422000
_diffrn_orient_matrix_UB_33      0.0574737000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7782
_reflns_number_total             8387
_reflns_odcompleteness_completeness 97.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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         0.656
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         8387
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0847P)²+1.9865P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1297
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00W(H00W), C012(H012), C018(H018), C01F(H01F)
2.b Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00Q(H00Q), C00R(H00R), C00T(H00T), C00V(H00V), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C013(H013), C014(H014),
 C015(H015), C016(H016), C017(H017), C019(H019), C01A(H01Q), C01B(H01R),
 C01C(H01C), C01D(H01S), C01E(H01E), C01H(H01H), C01I(H01W), C01J(H01X)
2.c Idealised Me refined as rotating group:
 C01G(H01T,H01U,H01V), C01K(H01Y,H,HA), C01L(H01Z,HB,HC), C01M(H01A,H01B,H01D),
  C01N(H01G,H01I,H01J), C01O(H01K,H01L,H01M), C01P(H01N,H01O,H01P), C01Q(H01,HD,
 HE)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Ni01 Ni 0.167607(18) 0.39215(3) 0.352371(16) 0.01766(12) Uani 1 d . . .
Ni02 Ni 0.326607(18) 0.51068(3) 0.637096(17) 0.02011(12) Uani 1 d . . .
Cl03 Cl 0.14257(3) 0.52225(4) 0.27711(2) 0.02014(13) Uani 1 d . . .
Cl04 Cl 0.33861(3) 0.37669(4) 0.71233(2) 0.02158(13) Uani 1 d . . .
Cl05 Cl 0.09163(3) 0.31886(4) 0.42337(2) 0.02339(14) Uani 1 d . . .
Cl06 Cl 0.41226(3) 0.57672(4) 0.57303(3) 0.02781(14) Uani 1 d . . .
N007 N 0.17871(9) 0.25017(14) 0.29120(8) 0.0182(4) Uani 1 d . . .
N008 N 0.31709(9) 0.64473(14) 0.70489(8) 0.0193(4) Uani 1 d . . .
N009 N 0.26983(9) 0.37474(14) 0.34860(8) 0.0182(4) Uani 1 d . . .
N00A N 0.21230(10) 0.51849(14) 0.41720(8) 0.0196(4) Uani 1 d . . .
N00B N 0.22495(10) 0.53506(15) 0.63965(9) 0.0220(4) Uani 1 d . . .
N00C N 0.27880(10) 0.52137(14) 0.42141(9) 0.0218(4) Uani 1 d . . .
N00D N 0.28086(10) 0.39342(15) 0.56812(8) 0.0229(4) Uani 1 d . . .
N00E N 0.21427(10) 0.39469(16) 0.56257(9) 0.0251(4) Uani 1 d . . .
C00F C 0.37249(11) 0.70168(17) 0.73830(10) 0.0192(4) Uani 1 d . . .
C00G C 0.40447(11) 0.78904(17) 0.70600(10) 0.0208(4) Uani 1 d . . .
C00H C 0.12561(11) 0.17609(17) 0.26891(10) 0.0197(4) Uani 1 d . . .
C00I C 0.29724(11) 0.29382(17) 0.31348(10) 0.0193(4) Uani 1 d . . .
C00J C 0.31141(11) 0.43827(17) 0.38477(10) 0.0200(4) Uani 1 d . . .
C00K C 0.24329(11) 0.22578(17) 0.28212(10) 0.0190(4) Uani 1 d . . .
H00K H 0.2557 0.1668 0.2565 0.023 Uiso 1 calc . . R
C00L C 0.39397(11) 0.66688(17) 0.80020(10) 0.0213(4) Uani 1 d . . .
C00M C 0.19831(12) 0.61090(18) 0.67925(11) 0.0225(4) Uani 1 d . . .
C00N C 0.11379(12) 0.08019(18) 0.30445(11) 0.0230(4) Uani 1 d . . .
C00O C 0.18255(12) 0.47537(18) 0.60191(11) 0.0234(5) Uani 1 d . . .
C00P C 0.17676(12) 0.60141(17) 0.45231(10) 0.0223(4) Uani 1 d . . .
C00Q C 0.46144(12) 0.83856(17) 0.73709(11) 0.0234(4) Uani 1 d . . .
H00Q H 0.4838 0.8964 0.7169 0.028 Uiso 1 calc . . R
C00R C 0.45144(12) 0.71942(18) 0.82916(10) 0.0233(4) Uani 1 d . . .
H00R H 0.4670 0.6976 0.8703 0.028 Uiso 1 calc . . R
C00S C 0.08502(12) 0.20328(18) 0.21363(10) 0.0232(4) Uani 1 d . . .
C00T C 0.48552(11) 0.80322(18) 0.79773(11) 0.0245(5) Uani 1 d . . .
H00T H 0.5245 0.8359 0.8171 0.029 Uiso 1 calc . . R
C00U C 0.31506(12) 0.30963(19) 0.53327(10) 0.0252(5) Uani 1 d . . .
C00V C 0.25317(12) 0.67058(18) 0.71564(10) 0.0226(4) Uani 1 d . . .
H00V H 0.2417 0.7248 0.7452 0.027 Uiso 1 calc . . R
C00W C 0.35329(12) 0.58083(18) 0.83791(10) 0.0235(4) Uani 1 d . . .
H00W H 0.3231 0.5420 0.8068 0.028 Uiso 1 calc . . R
C00X C 0.10419(13) 0.60591(18) 0.44450(10) 0.0251(5) Uani 1 d . . .
H00X H 0.0814 0.5568 0.4172 0.030 Uiso 1 calc . . R
C00Y C 0.41277(12) 0.34112(19) 0.35047(12) 0.0265(5) Uani 1 d . . .
H00Y H 0.4611 0.3297 0.3509 0.032 Uiso 1 calc . . R
C00Z C 0.36932(12) 0.27506(18) 0.31277(11) 0.0241(5) Uani 1 d . . .
H00Z H 0.3881 0.2195 0.2876 0.029 Uiso 1 calc . . R
C010 C 0.06584(13) 0.68411(19) 0.47764(11) 0.0281(5) Uani 1 d . . .
H010 H 0.0173 0.6879 0.4725 0.034 Uiso 1 calc . . R
C011 C 0.38394(12) 0.42439(18) 0.38753(11) 0.0245(5) Uani 1 d . . .
H011 H 0.4122 0.4691 0.4132 0.029 Uiso 1 calc . . R
C012 C 0.37413(12) 0.83290(19) 0.64227(11) 0.0263(5) Uani 1 d . . .
H012 H 0.3472 0.7746 0.6214 0.032 Uiso 1 calc . . R
C013 C 0.27943(13) 0.2388(2) 0.49055(10) 0.0273(5) Uani 1 d . . .
H013 H 0.2317 0.2477 0.4820 0.033 Uiso 1 calc . . R
C014 C 0.06008(13) 0.01251(19) 0.28294(12) 0.0280(5) Uani 1 d . . .
H014 H 0.0518 -0.0519 0.3052 0.034 Uiso 1 calc . . R
C015 C 0.11001(13) 0.4893(2) 0.60210(12) 0.0292(5) Uani 1 d . . .
H015 H 0.0810 0.4470 0.5757 0.035 Uiso 1 calc . . R
C016 C 0.12642(12) 0.6302(2) 0.68246(12) 0.0287(5) Uani 1 d . . .
H016 H 0.1084 0.6828 0.7102 0.034 Uiso 1 calc . . R
C017 C 0.21219(13) 0.67474(19) 0.49314(11) 0.0275(5) Uani 1 d . . .
H017 H 0.2608 0.6716 0.4980 0.033 Uiso 1 calc . . R
C018 C 0.09970(13) 0.30421(19) 0.17386(10) 0.0266(5) Uani 1 d . . .
H018 H 0.1362 0.3459 0.1968 0.032 Uiso 1 calc . . R
C019 C 0.03129(12) 0.1326(2) 0.19503(12) 0.0295(5) Uani 1 d . . .
H019 H 0.0035 0.1494 0.1588 0.035 Uiso 1 calc . . R
C01A C 0.31657(13) 0.1560(2) 0.46168(11) 0.0306(5) Uani 1 d . . .
H01Q H 0.2936 0.1084 0.4336 0.037 Uiso 1 calc . . R
C01B C 0.08199(12) 0.5679(2) 0.64271(13) 0.0326(5) Uani 1 d . . .
H01R H 0.0337 0.5792 0.6435 0.039 Uiso 1 calc . . R
C01C C 0.01839(12) 0.0382(2) 0.22925(12) 0.0310(5) Uani 1 d . . .
H01C H -0.0179 -0.0077 0.2164 0.037 Uiso 1 calc . . R
C01D C 0.38641(13) 0.2977(2) 0.54494(11) 0.0318(5) Uani 1 d . . .
H01S H 0.4098 0.3458 0.5725 0.038 Uiso 1 calc . . R
C01E C 0.17350(14) 0.7517(2) 0.52592(12) 0.0320(5) Uani 1 d . . .
H01E H 0.1962 0.8009 0.5533 0.038 Uiso 1 calc . . R
C01F C 0.15562(13) 0.04920(19) 0.36525(11) 0.0279(5) Uani 1 d . . .
H01F H 0.1847 0.1115 0.3778 0.033 Uiso 1 calc . . R
C01G C 0.30589(14) 0.6380(2) 0.88734(12) 0.0335(6) Uani 1 d . . .
H01T H 0.3342 0.6812 0.9163 0.050 Uiso 1 calc . . GR
H01U H 0.2806 0.5850 0.9121 0.050 Uiso 1 calc . . GR
H01V H 0.2731 0.6838 0.8645 0.050 Uiso 1 calc . . GR
C01H C 0.10052(14) 0.7564(2) 0.51838(12) 0.0326(5) Uani 1 d . . .
H01H H 0.0750 0.8084 0.5409 0.039 Uiso 1 calc . . R
C01I C 0.38820(15) 0.1431(2) 0.47422(11) 0.0343(6) Uani 1 d . . .
H01W H 0.4126 0.0865 0.4548 0.041 Uiso 1 calc . . R
C01J C 0.42318(14) 0.2139(2) 0.51540(12) 0.0356(6) Uani 1 d . . .
H01X H 0.4711 0.2055 0.5233 0.043 Uiso 1 calc . . R
C01K C 0.39961(15) 0.4984(2) 0.87237(13) 0.0365(6) Uani 1 d . . .
H01Y H 0.4296 0.4639 0.8411 0.055 Uiso 1 calc . . GR
H H 0.3707 0.4448 0.8930 0.055 Uiso 1 calc . . GR
HA H 0.4279 0.5342 0.9049 0.055 Uiso 1 calc . . GR
C01L C 0.43032(14) 0.8700(2) 0.59426(12) 0.0326(5) Uani 1 d . . .
H01Z H 0.4538 0.9328 0.6114 0.049 Uiso 1 calc . . GR
HB H 0.4086 0.8877 0.5532 0.049 Uiso 1 calc . . GR
HC H 0.4638 0.8129 0.5881 0.049 Uiso 1 calc . . GR
C01M C 0.10807(15) 0.0215(2) 0.42284(12) 0.0364(6) Uani 1 d . . .
H01A H 0.0755 0.0798 0.4298 0.055 Uiso 1 calc . . GR
H01B H 0.1363 0.0112 0.4614 0.055 Uiso 1 calc . . GR
H01D H 0.0825 -0.0437 0.4134 0.055 Uiso 1 calc . . GR
C01N C 0.12806(16) 0.2739(2) 0.10604(12) 0.0377(6) Uani 1 d . . .
H01G H 0.1711 0.2342 0.1110 0.057 Uiso 1 calc . . GR
H01I H 0.1367 0.3387 0.0814 0.057 Uiso 1 calc . . GR
H01J H 0.0941 0.2301 0.0834 0.057 Uiso 1 calc . . GR
C01O C 0.03431(15) 0.3756(2) 0.16800(13) 0.0386(6) Uani 1 d . . .
H01K H -0.0015 0.3376 0.1439 0.058 Uiso 1 calc . . GR
H01L H 0.0460 0.4413 0.1455 0.058 Uiso 1 calc . . GR
H01M H 0.0174 0.3926 0.2108 0.058 Uiso 1 calc . . GR
C01P C 0.20509(14) -0.0463(2) 0.35048(13) 0.0358(6) Uani 1 d . . .
H01N H 0.1778 -0.1083 0.3378 0.054 Uiso 1 calc . . GR
H01O H 0.2322 -0.0634 0.3888 0.054 Uiso 1 calc . . GR
H01P H 0.2361 -0.0267 0.3156 0.054 Uiso 1 calc . . GR
C01Q C 0.32317(16) 0.9259(2) 0.65680(15) 0.0452(7) Uani 1 d . . .
H01 H 0.2871 0.9008 0.6856 0.068 Uiso 1 calc . . GR
HD H 0.3022 0.9508 0.6167 0.068 Uiso 1 calc . . GR
HE H 0.3484 0.9843 0.6772 0.068 Uiso 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
Ni01 Cl03 2.2737(6) . ?
Ni01 Cl05 2.2478(6) . ?
Ni01 N007 2.1657(18) . ?
Ni01 N009 1.9585(18) . ?
Ni01 N00A 2.2137(18) . ?
Ni02 Cl04 2.2707(6) . ?
Ni02 Cl06 2.2521(6) . ?
Ni02 N008 2.1685(18) . ?
Ni02 N00B 1.9581(19) . ?
Ni02 N00D 2.1976(19) . ?
N007 C00H 1.435(3) . ?
N007 C00K 1.280(3) . ?
N008 C00F 1.436(3) . ?
N008 C00V 1.278(3) . ?
N009 C00I 1.339(3) . ?
N009 C00J 1.334(3) . ?
N00A N00C 1.268(3) . ?
N00A C00P 1.425(3) . ?
N00B C00M 1.341(3) . ?
N00B C00O 1.335(3) . ?
N00C C00J 1.417(3) . ?
N00D N00E 1.271(3) . ?
N00D C00U 1.418(3) . ?
N00E C00O 1.419(3) . ?
C00F C00G 1.406(3) . ?
C00F C00L 1.396(3) . ?
C00G C00Q 1.394(3) . ?
C00G C012 1.522(3) . ?
C00H C00N 1.409(3) . ?
C00H C00S 1.406(3) . ?
C00I C00K 1.470(3) . ?
C00I C00Z 1.391(3) . ?
C00J C011 1.391(3) . ?
C00L C00R 1.399(3) . ?
C00L C00W 1.527(3) . ?
C00M C00V 1.475(3) . ?
C00M C016 1.390(3) . ?
C00N C014 1.389(3) . ?
C00N C01F 1.521(3) . ?
C00O C015 1.391(3) . ?
C00P C00X 1.390(3) . ?
C00P C017 1.401(3) . ?
C00Q C00T 1.390(3) . ?
C00R C00T 1.383(3) . ?
C00S C018 1.516(3) . ?
C00S C019 1.395(3) . ?
C00U C013 1.407(3) . ?
C00U C01D 1.384(3) . ?
C00W C01G 1.533(3) . ?
C00W C01K 1.517(3) . ?
C00X C010 1.390(3) . ?
C00Y C00Z 1.391(3) . ?
C00Y C011 1.393(3) . ?
C010 C01H 1.385(4) . ?
C012 C01L 1.528(3) . ?
C012 C01Q 1.533(3) . ?
C013 C01A 1.378(4) . ?
C014 C01C 1.387(4) . ?
C015 C01B 1.387(4) . ?
C016 C01B 1.399(4) . ?
C017 C01E 1.380(3) . ?
C018 C01N 1.539(3) . ?
C018 C01O 1.528(3) . ?
C019 C01C 1.383(4) . ?
C01A C01I 1.394(4) . ?
C01D C01J 1.390(4) . ?
C01E C01H 1.397(4) . ?
C01F C01M 1.530(3) . ?
C01F C01P 1.540(4) . ?
C01I C01J 1.382(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl05 Ni01 Cl03 126.17(2) . . ?
N007 Ni01 Cl03 101.60(5) . . ?
N007 Ni01 Cl05 96.54(5) . . ?
N007 Ni01 N00A 151.45(7) . . ?
N009 Ni01 Cl03 104.71(5) . . ?
N009 Ni01 Cl05 128.66(5) . . ?
N009 Ni01 N007 77.71(7) . . ?
N009 Ni01 N00A 73.98(7) . . ?
N00A Ni01 Cl03 89.19(5) . . ?
N00A Ni01 Cl05 98.16(5) . . ?
Cl06 Ni02 Cl04 126.11(3) . . ?
N008 Ni02 Cl04 97.51(5) . . ?
N008 Ni02 Cl06 99.24(5) . . ?
N008 Ni02 N00D 151.59(7) . . ?
N00B Ni02 Cl04 100.85(6) . . ?
N00B Ni02 Cl06 132.75(6) . . ?
N00B Ni02 N008 77.19(7) . . ?
N00B Ni02 N00D 74.46(8) . . ?
N00D Ni02 Cl04 89.59(5) . . ?
N00D Ni02 Cl06 98.58(5) . . ?
C00H N007 Ni01 128.95(13) . . ?
C00K N007 Ni01 111.87(14) . . ?
C00K N007 C00H 118.55(18) . . ?
C00F N008 Ni02 127.89(13) . . ?
C00V N008 Ni02 112.65(15) . . ?
C00V N008 C00F 119.44(18) . . ?
C00I N009 Ni01 119.59(15) . . ?
C00J N009 Ni01 119.88(14) . . ?
C00J N009 C00I 120.34(19) . . ?
N00C N00A Ni01 116.04(13) . . ?
N00C N00A C00P 115.00(18) . . ?
C00P N00A Ni01 128.86(15) . . ?
C00M N00B Ni02 120.10(15) . . ?
C00O N00B Ni02 119.49(15) . . ?
C00O N00B C00M 120.4(2) . . ?
N00A N00C C00J 112.60(18) . . ?
N00E N00D Ni02 116.03(15) . . ?
N00E N00D C00U 115.15(19) . . ?
C00U N00D Ni02 128.55(15) . . ?
N00D N00E C00O 112.70(18) . . ?
C00G C00F N008 118.05(19) . . ?
C00L C00F N008 119.36(18) . . ?
C00L C00F C00G 122.6(2) . . ?
C00F C00G C012 120.89(19) . . ?
C00Q C00G C00F 117.4(2) . . ?
C00Q C00G C012 121.58(19) . . ?
C00N C00H N007 119.11(19) . . ?
C00S C00H N007 119.00(19) . . ?
C00S C00H C00N 121.8(2) . . ?
N009 C00I C00K 112.81(18) . . ?
N009 C00I C00Z 121.2(2) . . ?
C00Z C00I C00K 125.81(19) . . ?
N009 C00J N00C 117.36(19) . . ?
N009 C00J C011 122.3(2) . . ?
C011 C00J N00C 120.39(19) . . ?
N007 C00K C00I 118.01(18) . . ?
C00F C00L C00R 117.7(2) . . ?
C00F C00L C00W 121.8(2) . . ?
C00R C00L C00W 120.38(19) . . ?
N00B C00M C00V 112.65(19) . . ?
N00B C00M C016 121.7(2) . . ?
C016 C00M C00V 125.7(2) . . ?
C00H C00N C01F 123.3(2) . . ?
C014 C00N C00H 117.5(2) . . ?
C014 C00N C01F 119.1(2) . . ?
N00B C00O N00E 117.3(2) . . ?
N00B C00O C015 121.7(2) . . ?
C015 C00O N00E 121.0(2) . . ?
C00X C00P N00A 116.5(2) . . ?
C00X C00P C017 121.0(2) . . ?
C017 C00P N00A 122.5(2) . . ?
C00T C00Q C00G 121.3(2) . . ?
C00T C00R C00L 121.2(2) . . ?
C00H C00S C018 121.8(2) . . ?
C019 C00S C00H 117.9(2) . . ?
C019 C00S C018 120.3(2) . . ?
C00R C00T C00Q 119.9(2) . . ?
C013 C00U N00D 123.1(2) . . ?
C01D C00U N00D 116.4(2) . . ?
C01D C00U C013 120.5(2) . . ?
N008 C00V C00M 117.3(2) . . ?
C00L C00W C01G 108.41(18) . . ?
C01K C00W C00L 114.03(19) . . ?
C01K C00W C01G 110.2(2) . . ?
C00P C00X C010 119.7(2) . . ?
C00Z C00Y C011 120.0(2) . . ?
C00I C00Z C00Y 118.6(2) . . ?
C01H C010 C00X 119.5(2) . . ?
C00J C011 C00Y 117.6(2) . . ?
C00G C012 C01L 113.30(19) . . ?
C00G C012 C01Q 109.6(2) . . ?
C01L C012 C01Q 110.3(2) . . ?
C01A C013 C00U 118.8(2) . . ?
C01C C014 C00N 121.9(2) . . ?
C01B C015 C00O 118.3(2) . . ?
C00M C016 C01B 117.9(2) . . ?
C01E C017 C00P 118.6(2) . . ?
C00S C018 C01N 110.60(19) . . ?
C00S C018 C01O 111.3(2) . . ?
C01O C018 C01N 111.1(2) . . ?
C01C C019 C00S 121.4(2) . . ?
C013 C01A C01I 120.6(2) . . ?
C015 C01B C016 120.0(2) . . ?
C019 C01C C014 119.4(2) . . ?
C00U C01D C01J 120.0(2) . . ?
C017 C01E C01H 120.5(2) . . ?
C00N C01F C01M 112.2(2) . . ?
C00N C01F C01P 110.40(19) . . ?
C01M C01F C01P 110.2(2) . . ?
C010 C01H C01E 120.6(2) . . ?
C01J C01I C01A 120.4(2) . . ?
C01I C01J C01D 119.7(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
