# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 2261886'
loop_
_audit_author_name
_audit_author_address
'Ashutosh Ghosh' 'University of Calcutta'
_audit_update_record             
;
2024-06-10 deposited with the CCDC.	2024-06-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_1                   
;
PROBLEM:D-H Bond Without Acceptor O1 --H1A
RESPONSE:The actual position of hydrogen atoms of coordinated water
molecules cannot be determined due to poor quality crystal data.
;
# end Validation Reply Form
# start Validation Reply Form
_vrf_PLAT260_1                   
;
PROBLEM:Large Average Ueq of Residue Including Cl1
RESPONSE:This alert may arise due to an overall disorder in the crystal.
;
# end Validation Reply Form
_audit_creation_date             2022-12-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H26 Li N2 Ni O6, Cl O4'
_chemical_formula_sum            'C20 H26 Cl Li N2 Ni O10'
_chemical_formula_weight         555.53
_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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.0237(18)
_cell_length_b                   15.387(2)
_cell_length_c                   13.2419(18)
_cell_angle_alpha                90
_cell_angle_beta                 115.122(2)
_cell_angle_gamma                90
_cell_volume                     2402.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4538
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      1.8
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.976
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_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            72281
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.669
_diffrn_reflns_theta_min         1.838
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3537
_reflns_number_total             4538
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.320
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4538
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0858
_refine_ls_restrained_S_all      1.042
_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)+(0.1128P)²+8.5732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2265
_refine_ls_wR_factor_ref         0.2478
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O1(H1A,H1B), O2(H2D,H2E)
2.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B)
2.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C23(H23), C25(H25), C15(H15), C16(H16), C27(H27), C14(H14), C26(H26)
2.d Idealised Me refined as rotating group:
 C1(H1C,H1D,H1E), C52(H52A,H52B,H52C), C2(H2A,H2B,H2C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   mixed
_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
Ni1 Ni 0.12165(7) 0.40620(5) 0.61734(6) 0.0567(3) Uani 1 1 d . . . . .
Cl1 Cl 0.65793(19) 0.17769(16) 0.62878(19) 0.0871(6) Uani 1 1 d . . . . .
O30 O 0.2614(4) 0.4309(3) 0.6236(4) 0.0597(10) Uani 1 1 d . . . . .
O11 O 0.1431(3) 0.3019(3) 0.5611(4) 0.0577(10) Uani 1 1 d . . . . .
O1 O 0.4181(4) 0.2572(3) 0.7032(4) 0.0678(12) Uani 1 1 d . . . . .
H1A H 0.432476 0.288460 0.761150 0.102 Uiso 1 1 d GR . . . .
H1B H 0.480864 0.256174 0.696924 0.102 Uiso 1 1 d GR . . . .
O41 O 0.2141(5) 0.1662(3) 0.4972(5) 0.0826(15) Uani 1 1 d . . . . .
O51 O 0.4587(4) 0.4362(3) 0.6224(5) 0.0879(16) Uani 1 1 d . . . . .
N19 N -0.0164(5) 0.3804(4) 0.6145(5) 0.0666(14) Uani 1 1 d . . . . .
N22 N 0.1055(5) 0.5163(4) 0.6714(5) 0.0717(17) Uani 1 1 d . . . . .
C12 C 0.0679(5) 0.2413(4) 0.5162(5) 0.0580(14) Uani 1 1 d . . . . .
C29 C 0.3198(6) 0.5040(4) 0.6580(5) 0.0596(15) Uani 1 1 d . . . . .
C13 C 0.1019(6) 0.1662(5) 0.4781(5) 0.0700(18) Uani 1 1 d . . . . .
C20 C -0.0456(5) 0.4456(5) 0.6875(5) 0.0646(17) Uani 1 1 d . . . . .
C18 C -0.0744(6) 0.3190(5) 0.5631(6) 0.0696(18) Uani 1 1 d . . . . .
H18 H -0.147794 0.318149 0.558119 0.084 Uiso 1 1 calc R . . . .
C28 C 0.4281(6) 0.5086(5) 0.6595(6) 0.0698(18) Uani 1 1 d . . . . .
C17 C -0.0460(6) 0.2466(5) 0.5080(5) 0.0723(19) Uani 1 1 d . . . . .
C23 C 0.1790(8) 0.5797(5) 0.6981(6) 0.079(2) Uani 1 1 d . . . . .
H23 H 0.159209 0.631109 0.722345 0.095 Uiso 1 1 calc R . . . .
C24 C 0.2820(7) 0.5779(4) 0.6940(5) 0.0708(19) Uani 1 1 d . . . . .
C1 C 0.0134(7) 0.4131(5) 0.8068(5) 0.0689(18) Uani 1 1 d . . . . .
H1C H 0.092959 0.406268 0.826743 0.103 Uiso 1 1 calc GR . . . .
H1D H -0.018303 0.358161 0.813061 0.103 Uiso 1 1 calc GR . . . .
H1E H 0.002962 0.454359 0.856023 0.103 Uiso 1 1 calc GR . . . .
C25 C 0.3536(10) 0.6545(5) 0.7269(6) 0.089(3) Uani 1 1 d . . . . .
H25 H 0.328172 0.704534 0.748492 0.107 Uiso 1 1 calc R . . . .
C15 C -0.0890(7) 0.1108(6) 0.4185(7) 0.087(2) Uani 1 1 d . . . . .
H15 H -0.141969 0.067249 0.384556 0.105 Uiso 1 1 calc R . . . .
C16 C -0.1212(8) 0.1804(7) 0.4570(7) 0.093(3) Uani 1 1 d . . . . .
H16 H -0.195378 0.184418 0.449457 0.112 Uiso 1 1 calc R . . . .
C21 C -0.0061(7) 0.5308(5) 0.6705(7) 0.083(2) Uani 1 1 d . . . . .
H21A H -0.000156 0.570336 0.729822 0.100 Uiso 1 1 calc R . . . .
H21B H -0.058194 0.555320 0.599774 0.100 Uiso 1 1 calc R . . . .
C27 C 0.4930(9) 0.5826(6) 0.6921(7) 0.093(3) Uani 1 1 d . . . . .
H27 H 0.563713 0.584029 0.690527 0.111 Uiso 1 1 calc R . . . .
C14 C 0.0232(9) 0.0998(6) 0.4267(6) 0.095(3) Uani 1 1 d . . . . .
H14 H 0.043373 0.050323 0.398987 0.113 Uiso 1 1 calc R . . . .
C26 C 0.4552(11) 0.6535(7) 0.7265(8) 0.110(3) Uani 1 1 d . . . . .
H26 H 0.501295 0.702410 0.750183 0.132 Uiso 1 1 calc R . . . .
C52 C 0.5706(7) 0.4337(7) 0.6271(9) 0.104(3) Uani 1 1 d . . . . .
H52A H 0.580792 0.482372 0.586867 0.156 Uiso 1 1 calc GR . . . .
H52B H 0.580526 0.380689 0.594156 0.156 Uiso 1 1 calc GR . . . .
H52C H 0.625443 0.436543 0.703484 0.156 Uiso 1 1 calc GR . . . .
C2 C -0.1753(8) 0.4464(7) 0.6504(9) 0.108(3) Uani 1 1 d . . . . .
H2A H -0.194608 0.492074 0.688547 0.163 Uiso 1 1 calc GR . . . .
H2B H -0.198700 0.391518 0.668153 0.163 Uiso 1 1 calc GR . . . .
H2C H -0.213040 0.455968 0.571370 0.163 Uiso 1 1 calc GR . . . .
C42 C 0.2625(10) 0.0914(6) 0.4717(10) 0.122(4) Uani 1 1 d . . . . .
H42A H 0.246902 0.041337 0.506181 0.183 Uiso 1 1 calc GR . . . .
H42B H 0.343006 0.098985 0.499357 0.183 Uiso 1 1 calc GR . . . .
H42C H 0.230194 0.083263 0.392336 0.183 Uiso 1 1 calc GR . . . .
O5 O 0.7006(13) 0.1000(8) 0.6223(13) 0.239(7) Uani 1 1 d . . . . .
O3 O 0.581(2) 0.1700(13) 0.649(3) 0.52(2) Uani 1 1 d . . . . .
O4 O 0.714(2) 0.2233(9) 0.7085(12) 0.42(2) Uani 1 1 d . . . . .
O6 O 0.6265(17) 0.2273(8) 0.5418(10) 0.283(10) Uani 1 1 d . . . . .
Li1 Li 0.3005(11) 0.3140(8) 0.5705(10) 0.073(3) Uani 1 1 d . . . . .
O2 O 0.3408(6) 0.3091(5) 0.4443(5) 0.111(2) Uani 1 1 d . . . . .
H2D H 0.380969 0.353821 0.444566 0.167 Uiso 1 1 d GR . . . .
H2E H 0.280551 0.314453 0.382786 0.167 Uiso 1 1 d 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 O30 1.827(4) . ?
Ni1 O11 1.840(4) . ?
Ni1 N19 1.827(6) . ?
Ni1 N22 1.885(6) . ?
Ni1 Li1 3.009(12) . ?
Cl1 O5 1.337(10) . ?
Cl1 O3 1.151(11) . ?
Cl1 O4 1.218(12) . ?
Cl1 O6 1.295(12) . ?
O30 C29 1.325(7) . ?
O30 Li1 2.073(13) . ?
O11 C12 1.299(7) . ?
O11 Li1 2.009(13) . ?
O1 H1A 0.8561 . ?
O1 H1B 0.8562 . ?
O1 Li1 1.978(12) . ?
O41 C13 1.373(9) . ?
O41 C42 1.420(10) . ?
O41 Li1 2.539(14) . ?
O51 C28 1.345(9) . ?
O51 C52 1.432(9) . ?
O51 Li1 2.655(14) . ?
N19 C20 1.549(9) . ?
N19 C18 1.220(9) . ?
N22 C23 1.306(10) . ?
N22 C21 1.467(9) . ?
C12 C13 1.406(10) . ?
C12 C17 1.443(10) . ?
C29 C28 1.405(10) . ?
C29 C24 1.401(9) . ?
C13 C14 1.402(11) . ?
C20 C1 1.518(9) . ?
C20 C21 1.460(11) . ?
C20 C2 1.545(10) . ?
C18 H18 0.9300 . ?
C18 C17 1.462(11) . ?
C28 C27 1.374(10) . ?
C17 C16 1.375(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.367(12) . ?
C24 C25 1.450(11) . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
C25 H25 0.9300 . ?
C25 C26 1.326(14) . ?
C15 H15 0.9300 . ?
C15 C16 1.329(13) . ?
C15 C14 1.429(13) . ?
C16 H16 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C27 H27 0.9300 . ?
C27 C26 1.352(14) . ?
C14 H14 0.9300 . ?
C26 H26 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
O3 O4 1.77(3) . ?
Li1 O2 1.954(13) . ?
O2 H2D 0.8628 . ?
O2 H2E 0.8623 . ?

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
O30 Ni1 O11 83.11(18) . . ?
O30 Ni1 N22 93.7(2) . . ?
O30 Ni1 Li1 42.6(3) . . ?
O11 Ni1 N22 176.4(2) . . ?
O11 Ni1 Li1 40.6(3) . . ?
N19 Ni1 O30 178.6(2) . . ?
N19 Ni1 O11 96.9(2) . . ?
N19 Ni1 N22 86.3(3) . . ?
N19 Ni1 Li1 137.3(3) . . ?
N22 Ni1 Li1 136.3(3) . . ?
O3 Cl1 O5 110.5(12) . . ?
O3 Cl1 O4 97(2) . . ?
O3 Cl1 O6 106.7(17) . . ?
O4 Cl1 O5 117.4(12) . . ?
O4 Cl1 O6 106.2(11) . . ?
O6 Cl1 O5 117.0(9) . . ?
Ni1 O30 Li1 100.8(4) . . ?
C29 O30 Ni1 127.4(4) . . ?
C29 O30 Li1 131.7(5) . . ?
Ni1 O11 Li1 102.7(4) . . ?
C12 O11 Ni1 126.6(4) . . ?
C12 O11 Li1 130.3(5) . . ?
H1A O1 H1B 104.1 . . ?
Li1 O1 H1A 109.9 . . ?
Li1 O1 H1B 109.4 . . ?
C13 O41 C42 120.1(7) . . ?
C13 O41 Li1 109.5(5) . . ?
C42 O41 Li1 130.4(6) . . ?
C28 O51 C52 117.3(7) . . ?
C28 O51 Li1 111.4(5) . . ?
C52 O51 Li1 131.0(6) . . ?
C20 N19 Ni1 110.3(5) . . ?
C18 N19 Ni1 123.4(5) . . ?
C18 N19 C20 126.3(6) . . ?
C23 N22 Ni1 126.0(5) . . ?
C23 N22 C21 119.9(7) . . ?
C21 N22 Ni1 113.8(6) . . ?
O11 C12 C13 117.5(6) . . ?
O11 C12 C17 123.1(6) . . ?
C13 C12 C17 119.4(6) . . ?
O30 C29 C28 118.3(6) . . ?
O30 C29 C24 125.0(7) . . ?
C24 C29 C28 116.7(6) . . ?
O41 C13 C12 114.1(6) . . ?
O41 C13 C14 126.2(8) . . ?
C14 C13 C12 119.7(8) . . ?
C1 C20 N19 106.6(5) . . ?
C1 C20 C2 109.7(6) . . ?
C21 C20 N19 106.8(6) . . ?
C21 C20 C1 113.6(6) . . ?
C21 C20 C2 110.7(7) . . ?
C2 C20 N19 109.3(6) . . ?
N19 C18 H18 115.1 . . ?
N19 C18 C17 129.8(7) . . ?
C17 C18 H18 115.1 . . ?
O51 C28 C29 113.8(6) . . ?
O51 C28 C27 124.3(8) . . ?
C27 C28 C29 121.8(8) . . ?
C12 C17 C18 118.4(6) . . ?
C16 C17 C12 119.4(8) . . ?
C16 C17 C18 122.1(8) . . ?
N22 C23 H23 116.8 . . ?
N22 C23 C24 126.4(7) . . ?
C24 C23 H23 116.8 . . ?
C29 C24 C25 119.3(8) . . ?
C23 C24 C29 121.5(7) . . ?
C23 C24 C25 119.2(7) . . ?
C20 C1 H1C 109.5 . . ?
C20 C1 H1D 109.5 . . ?
C20 C1 H1E 109.5 . . ?
H1C C1 H1D 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.3(8) . . ?
C26 C25 H25 119.8 . . ?
C16 C15 H15 118.4 . . ?
C16 C15 C14 123.1(8) . . ?
C14 C15 H15 118.4 . . ?
C17 C16 H16 119.7 . . ?
C15 C16 C17 120.7(9) . . ?
C15 C16 H16 119.7 . . ?
N22 C21 H21A 110.5 . . ?
N22 C21 H21B 110.5 . . ?
C20 C21 N22 106.0(6) . . ?
C20 C21 H21A 110.5 . . ?
C20 C21 H21B 110.5 . . ?
H21A C21 H21B 108.7 . . ?
C28 C27 H27 119.6 . . ?
C26 C27 C28 120.7(10) . . ?
C26 C27 H27 119.6 . . ?
C13 C14 C15 117.6(8) . . ?
C13 C14 H14 121.2 . . ?
C15 C14 H14 121.2 . . ?
C25 C26 C27 121.2(9) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
O51 C52 H52A 109.5 . . ?
O51 C52 H52B 109.5 . . ?
O51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C20 C2 H2A 109.5 . . ?
C20 C2 H2B 109.5 . . ?
C20 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O41 C42 H42A 109.5 . . ?
O41 C42 H42B 109.5 . . ?
O41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Cl1 O3 O4 43.0(11) . . ?
Cl1 O4 O3 40.1(10) . . ?
O30 Li1 Ni1 36.6(2) . . ?
O30 Li1 O41 140.7(6) . . ?
O30 Li1 O51 64.7(4) . . ?
O11 Li1 Ni1 36.6(2) . . ?
O11 Li1 O30 73.1(4) . . ?
O11 Li1 O41 67.6(4) . . ?
O11 Li1 O51 137.8(6) . . ?
O1 Li1 Ni1 113.6(5) . . ?
O1 Li1 O30 106.9(6) . . ?
O1 Li1 O11 113.5(6) . . ?
O1 Li1 O41 89.7(5) . . ?
O1 Li1 O51 82.0(5) . . ?
O41 Li1 Ni1 104.2(4) . . ?
O41 Li1 O51 154.4(5) . . ?
O51 Li1 Ni1 101.3(4) . . ?
O2 Li1 Ni1 135.0(6) . . ?
O2 Li1 O30 121.1(6) . . ?
O2 Li1 O11 125.5(7) . . ?
O2 Li1 O1 110.8(6) . . ?
O2 Li1 O41 82.8(5) . . ?
O2 Li1 O51 77.7(5) . . ?
Li1 O2 H2D 110.4 . . ?
Li1 O2 H2E 109.7 . . ?
H2D O2 H2E 103.6 . . ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 2261887'
loop_
_audit_author_name
_audit_author_address
'Ashutosh Ghosh' 'University of Calcutta'
_audit_update_record             
;
2024-06-10 deposited with the CCDC.	2024-06-28 downloaded from the CCDC.
;
_audit_creation_date             2022-12-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H26 Li N2 Ni O5, Cl O4'
_chemical_formula_sum            'C21 H26 Cl Li N2 Ni O9'
_chemical_formula_weight         551.54
_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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   7.5049(11)
_cell_length_b                   13.725(2)
_cell_length_c                   13.796(2)
_cell_angle_alpha                117.960(2)
_cell_angle_beta                 100.059(2)
_cell_angle_gamma                90.427(2)
_cell_volume                     1229.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.21
_cell_measurement_theta_min      2.92
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29358
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.127
_diffrn_reflns_theta_min         1.689
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4587
_reflns_number_total             5419
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         5419
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.056
_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)+(0.0694P)²+1.2324P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1345
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O1(H1D,H1E)
2.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C20(H20A,H20B)
2.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C14(H14), C24(H24), C16(H16), C15(H15), C28(H28), C26(H26), C27(H27)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C42(H42A,H42B,H42C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   mixed
_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
Ni1 Ni 0.76085(4) 0.25678(3) 0.53707(3) 0.03009(12) Uani 1 1 d . . . . .
Cl02 Cl 0.26842(16) 0.21580(10) 0.99048(11) 0.0739(3) Uani 1 1 d . . . . .
O11 O 0.8277(2) 0.13404(15) 0.41887(15) 0.0343(4) Uani 1 1 d . . . . .
O31 O 0.6937(3) 0.29801(16) 0.42773(16) 0.0398(4) Uani 1 1 d . . . . .
O41 O 0.9895(3) 0.0970(2) 0.25530(18) 0.0522(6) Uani 1 1 d . . . . .
O51 O 0.7699(4) 0.3181(2) 0.2637(2) 0.0569(6) Uani 1 1 d . . . . .
N19 N 0.8620(3) 0.20477(19) 0.63853(18) 0.0346(5) Uani 1 1 d . . . . .
N23 N 0.6891(3) 0.3883(2) 0.64703(19) 0.0375(5) Uani 1 1 d . . . . .
C30 C 0.7250(4) 0.4003(2) 0.4465(2) 0.0369(6) Uani 1 1 d . . . . .
C12 C 1.0019(3) 0.1178(2) 0.4338(2) 0.0321(5) Uani 1 1 d . . . . .
C13 C 1.0959(4) 0.0944(2) 0.3465(2) 0.0400(6) Uani 1 1 d . . . . .
C17 C 1.0980(4) 0.1250(2) 0.5341(2) 0.0351(6) Uani 1 1 d . . . . .
C18 C 1.0074(4) 0.1545(2) 0.6265(2) 0.0384(6) Uani 1 1 d . . . . .
H18 H 1.057430 0.136019 0.681530 0.046 Uiso 1 1 calc R . . . .
C25 C 0.7218(4) 0.4929(2) 0.5489(3) 0.0403(6) Uani 1 1 d . . . . .
C29 C 0.7603(4) 0.4155(3) 0.3572(3) 0.0443(7) Uani 1 1 d . . . . .
C14 C 1.2775(4) 0.0785(3) 0.3591(3) 0.0495(8) Uani 1 1 d . . . . .
H14 H 1.338625 0.064683 0.301508 0.059 Uiso 1 1 calc R . . . .
C22 C 0.6290(5) 0.3890(3) 0.7431(3) 0.0496(8) Uani 1 1 d . . . . .
H22A H 0.515240 0.341936 0.716522 0.060 Uiso 1 1 calc R . . . .
H22B H 0.606152 0.463814 0.793327 0.060 Uiso 1 1 calc R . . . .
C24 C 0.6842(4) 0.4788(2) 0.6403(3) 0.0426(7) Uani 1 1 d . . . . .
H24 H 0.653538 0.540533 0.700087 0.051 Uiso 1 1 calc R . . . .
C21 C 0.7669(4) 0.3490(3) 0.8085(2) 0.0457(7) Uani 1 1 d . . . . .
C16 C 1.2822(4) 0.1040(3) 0.5435(3) 0.0474(7) Uani 1 1 d . . . . .
H16 H 1.344251 0.104422 0.608251 0.057 Uiso 1 1 calc R . . . .
C20 C 0.7857(4) 0.2263(3) 0.7370(2) 0.0444(7) Uani 1 1 d . . . . .
H20A H 0.863775 0.200540 0.782283 0.053 Uiso 1 1 calc R . . . .
H20B H 0.666983 0.184570 0.712341 0.053 Uiso 1 1 calc R . . . .
C15 C 1.3697(4) 0.0830(3) 0.4580(3) 0.0525(8) Uani 1 1 d . . . . .
H15 H 1.492193 0.071595 0.465934 0.063 Uiso 1 1 calc R . . . .
C1 C 0.9515(5) 0.4177(3) 0.8477(3) 0.0546(8) Uani 1 1 d . . . . .
H1A H 1.001737 0.404750 0.783764 0.082 Uiso 1 1 calc GR . . . .
H1B H 1.032497 0.396404 0.894871 0.082 Uiso 1 1 calc GR . . . .
H1C H 0.936052 0.494972 0.888999 0.082 Uiso 1 1 calc GR . . . .
C28 C 0.7851(5) 0.5215(3) 0.3709(4) 0.0586(9) Uani 1 1 d . . . . .
H28 H 0.808994 0.531398 0.311997 0.070 Uiso 1 1 calc R . . . .
C26 C 0.7439(4) 0.6002(3) 0.5594(3) 0.0544(9) Uani 1 1 d . . . . .
H26 H 0.737306 0.662319 0.626707 0.065 Uiso 1 1 calc R . . . .
C27 C 0.7747(5) 0.6127(3) 0.4715(4) 0.0635(10) Uani 1 1 d . . . . .
H27 H 0.788958 0.683470 0.479124 0.076 Uiso 1 1 calc R . . . .
C2 C 0.6924(6) 0.3614(4) 0.9101(3) 0.0738(12) Uani 1 1 d . . . . .
H2A H 0.674579 0.437590 0.955478 0.111 Uiso 1 1 calc GR . . . .
H2B H 0.777715 0.337977 0.953526 0.111 Uiso 1 1 calc GR . . . .
H2C H 0.578480 0.316272 0.884745 0.111 Uiso 1 1 calc GR . . . .
C42 C 1.0722(6) 0.0764(4) 0.1631(3) 0.0779(13) Uani 1 1 d . . . . .
H42A H 1.173149 0.131404 0.187361 0.117 Uiso 1 1 calc GR . . . .
H42B H 0.984698 0.079871 0.105272 0.117 Uiso 1 1 calc GR . . . .
H42C H 1.114402 0.004155 0.134326 0.117 Uiso 1 1 calc GR . . . .
O4 O 0.3464(9) 0.1332(5) 1.0069(4) 0.174(3) Uani 1 1 d . . . . .
C52 C 0.8060(8) 0.3246(5) 0.1688(4) 0.0852(14) Uani 1 1 d . . . . .
H52A H 0.711409 0.359467 0.144181 0.128 Uiso 1 1 calc GR . . . .
H52B H 0.810204 0.251274 0.109377 0.128 Uiso 1 1 calc GR . . . .
H52C H 0.920830 0.367474 0.188848 0.128 Uiso 1 1 calc GR . . . .
O2 O 0.0783(7) 0.1976(6) 0.9723(6) 0.167(2) Uani 1 1 d . . . . .
O5 O 0.3430(10) 0.3194(5) 1.0606(7) 0.239(4) Uani 1 1 d . . . . .
O3 O 0.2890(13) 0.1893(8) 0.8826(6) 0.233(4) Uani 1 1 d . . . . .
Li1 Li 0.7513(7) 0.1743(5) 0.2928(4) 0.0453(11) Uani 1 1 d . . . . .
O1 O 0.5719(4) 0.0791(2) 0.1641(2) 0.0688(8) Uani 1 1 d . . . . .
H1D H 0.621836 0.027885 0.114999 0.103 Uiso 1 1 d GR . . . .
H1E H 0.525715 0.115275 0.130870 0.103 Uiso 1 1 d 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 O11 1.8631(18) . ?
Ni1 O31 1.8410(19) . ?
Ni1 N19 1.902(2) . ?
Ni1 N23 1.892(2) . ?
Ni1 Li1 2.997(5) . ?
Cl02 O4 1.373(5) . ?
Cl02 O2 1.404(5) . ?
Cl02 O5 1.334(6) . ?
Cl02 O3 1.395(6) . ?
O11 C12 1.325(3) . ?
O11 Li1 2.053(5) . ?
O31 C30 1.314(3) . ?
O31 Li1 1.966(6) . ?
O41 C13 1.384(4) . ?
O41 C42 1.423(4) . ?
O41 Li1 2.103(6) . ?
O51 C29 1.369(4) . ?
O51 C52 1.425(4) . ?
O51 Li1 2.198(6) . ?
N19 C18 1.288(4) . ?
N19 C20 1.469(4) . ?
N23 C22 1.469(4) . ?
N23 C24 1.289(4) . ?
C30 C25 1.393(4) . ?
C30 C29 1.409(4) . ?
C12 C13 1.410(4) . ?
C12 C17 1.403(4) . ?
C13 C14 1.376(4) . ?
C17 C18 1.440(4) . ?
C17 C16 1.410(4) . ?
C18 H18 0.9300 . ?
C25 C24 1.436(5) . ?
C25 C26 1.416(4) . ?
C29 C28 1.382(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.391(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C21 1.526(5) . ?
C24 H24 0.9300 . ?
C21 C20 1.525(5) . ?
C21 C1 1.530(4) . ?
C21 C2 1.536(4) . ?
C16 H16 0.9300 . ?
C16 C15 1.364(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C15 H15 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C28 H28 0.9300 . ?
C28 C27 1.382(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.359(6) . ?
C27 H27 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
Li1 O1 1.907(6) . ?
Li1 H1E 2.3399 . ?
O1 H1D 0.8596 . ?
O1 H1E 0.8594 . ?

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
O11 Ni1 N19 90.55(9) . . ?
O11 Ni1 N23 173.95(9) . . ?
O11 Ni1 Li1 42.48(12) . . ?
O31 Ni1 O11 82.04(9) . . ?
O31 Ni1 N19 170.80(10) . . ?
O31 Ni1 N23 91.99(10) . . ?
O31 Ni1 Li1 39.57(12) . . ?
N19 Ni1 Li1 132.86(13) . . ?
N23 Ni1 N19 95.31(10) . . ?
N23 Ni1 Li1 131.56(13) . . ?
O4 Cl02 O2 109.5(4) . . ?
O4 Cl02 O3 103.2(5) . . ?
O5 Cl02 O4 116.8(4) . . ?
O5 Cl02 O2 116.5(5) . . ?
O5 Cl02 O3 108.6(6) . . ?
O3 Cl02 O2 100.0(5) . . ?
Ni1 O11 Li1 99.74(17) . . ?
C12 O11 Ni1 115.43(16) . . ?
C12 O11 Li1 112.8(2) . . ?
Ni1 O31 Li1 103.80(18) . . ?
C30 O31 Ni1 122.48(18) . . ?
C30 O31 Li1 119.6(2) . . ?
C13 O41 C42 117.4(3) . . ?
C13 O41 Li1 112.6(2) . . ?
C42 O41 Li1 127.6(3) . . ?
C29 O51 C52 117.5(3) . . ?
C29 O51 Li1 112.1(2) . . ?
C52 O51 Li1 130.0(3) . . ?
C18 N19 Ni1 120.7(2) . . ?
C18 N19 C20 117.5(2) . . ?
C20 N19 Ni1 121.8(2) . . ?
C22 N23 Ni1 120.1(2) . . ?
C24 N23 Ni1 122.8(2) . . ?
C24 N23 C22 117.0(3) . . ?
O31 C30 C25 123.2(3) . . ?
O31 C30 C29 117.6(3) . . ?
C25 C30 C29 119.2(3) . . ?
O11 C12 C13 119.0(2) . . ?
O11 C12 C17 122.6(2) . . ?
C17 C12 C13 118.4(2) . . ?
O41 C13 C12 112.8(2) . . ?
C14 C13 O41 126.2(3) . . ?
C14 C13 C12 120.9(3) . . ?
C12 C17 C18 119.4(2) . . ?
C12 C17 C16 119.7(3) . . ?
C16 C17 C18 120.9(3) . . ?
N19 C18 C17 124.8(2) . . ?
N19 C18 H18 117.6 . . ?
C17 C18 H18 117.6 . . ?
C30 C25 C24 119.9(3) . . ?
C30 C25 C26 119.5(3) . . ?
C26 C25 C24 120.5(3) . . ?
O51 C29 C30 113.2(3) . . ?
O51 C29 C28 126.9(3) . . ?
C28 C29 C30 119.9(3) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
N23 C22 H22A 108.9 . . ?
N23 C22 H22B 108.9 . . ?
N23 C22 C21 113.4(3) . . ?
H22A C22 H22B 107.7 . . ?
C21 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
N23 C24 C25 125.9(3) . . ?
N23 C24 H24 117.1 . . ?
C25 C24 H24 117.1 . . ?
C22 C21 C1 110.8(3) . . ?
C22 C21 C2 107.7(3) . . ?
C20 C21 C22 110.4(2) . . ?
C20 C21 C1 110.6(3) . . ?
C20 C21 C2 107.4(3) . . ?
C1 C21 C2 110.0(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 C17 120.3(3) . . ?
C15 C16 H16 119.8 . . ?
N19 C20 C21 112.2(2) . . ?
N19 C20 H20A 109.2 . . ?
N19 C20 H20B 109.2 . . ?
C21 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 H15 119.7 . . ?
C21 C1 H1A 109.5 . . ?
C21 C1 H1B 109.5 . . ?
C21 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C29 C28 H28 119.8 . . ?
C27 C28 C29 120.4(3) . . ?
C27 C28 H28 119.8 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.1(3) . . ?
C27 C26 H26 119.9 . . ?
C28 C27 H27 119.6 . . ?
C26 C27 C28 120.8(3) . . ?
C26 C27 H27 119.6 . . ?
C21 C2 H2A 109.5 . . ?
C21 C2 H2B 109.5 . . ?
C21 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O41 C42 H42A 109.5 . . ?
O41 C42 H42B 109.5 . . ?
O41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O51 C52 H52A 109.5 . . ?
O51 C52 H52B 109.5 . . ?
O51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Ni1 Li1 H1E 136.2 . . ?
O11 Li1 Ni1 37.79(10) . . ?
O11 Li1 O41 77.1(2) . . ?
O11 Li1 O51 139.5(3) . . ?
O11 Li1 H1E 138.4 . . ?
O31 Li1 Ni1 36.63(10) . . ?
O31 Li1 O11 74.41(19) . . ?
O31 Li1 O41 133.5(3) . . ?
O31 Li1 O51 75.7(2) . . ?
O31 Li1 H1E 114.6 . . ?
O41 Li1 Ni1 107.8(2) . . ?
O41 Li1 O51 105.6(3) . . ?
O41 Li1 H1E 111.2 . . ?
O51 Li1 Ni1 108.5(2) . . ?
O51 Li1 H1E 79.5 . . ?
O1 Li1 Ni1 130.7(3) . . ?
O1 Li1 O11 119.8(3) . . ?
O1 Li1 O31 123.5(3) . . ?
O1 Li1 O41 102.4(3) . . ?
O1 Li1 O51 99.4(3) . . ?
O1 Li1 H1E 20.2 . . ?
Li1 O1 H1D 110.4 . . ?
Li1 O1 H1E 109.6 . . ?
H1D O1 H1E 103.8 . . ?

_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 2261888'
loop_
_audit_author_name
_audit_author_address
'Ashutosh Ghosh' 'University of Calcutta'
_audit_update_record             
;
2024-06-10 deposited with the CCDC.	2024-06-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_3                   
;
PROBLEM:The value of Rint is greater than 0.18
Rint given 0.185
RESPONSE:This alert may arise due to an overall disorder in the 
crystal data that was collected at room temperature.
;
# end Validation Reply Form
_audit_creation_date             2022-12-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H48 N4 Na Ni2 O8, B F4'
_chemical_formula_sum            'C42 H48 B F4 N4 Na Ni2 O8'
_chemical_formula_weight         964.06
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   37.658(6)
_cell_length_b                   9.0189(13)
_cell_length_c                   34.022(5)
_cell_angle_alpha                90
_cell_angle_beta                 118.229(6)
_cell_angle_gamma                90
_cell_volume                     10181(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9287
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      1.3
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             4000
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1851
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            134139
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.337
_diffrn_reflns_theta_min         1.332
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4907
_reflns_number_total             9287
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         9287
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0640
_refine_ls_restrained_S_all      1.073
_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)+(0.1020P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1625
_refine_ls_wR_factor_ref         0.1965
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B1-F1 \\sim B1-F2 \\sim B1-F3 \\sim B1-F4
 with sigma of 0.02
 F1-F2 \\sim F1-F3 \\sim F1-F4 \\sim F2-F3 \\sim F2-F4 \\sim F3-F4
 with sigma of 0.04
3. Rigid bond restraints
 B1, F1, F2, F3, F4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
B1 \\sim F1 \\sim F2 \\sim F3 \\sim F4: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(B1) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim
Ueq, Uanis(F4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of
0.01
5.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C70(H70A,H70B), C72(H72A,H72B), C22(H22A,H22B)
5.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C74(H74), C68(H68), C28(H28), C14(H14), C18(H18), C76(H76),
 C77(H77), C66(H66), C26(H26), C78(H78), C27(H27), C65(H65), C64(H64), C15(H15),
  C16(H16)
5.c Idealised Me refined as rotating group:
 C92(H92A,H92B,H92C), C42(H42A,H42B,H42C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C),
 C102(H10A,H10B,H10C), C52(H52A,H52B,H52C), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C)
;
_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
Ni2 Ni 0.73410(2) 0.34461(7) 0.59740(2) 0.0501(2) Uani 1 1 d . . . . .
Ni1 Ni 0.55974(2) 0.17365(7) 0.60689(2) 0.0555(2) Uani 1 1 d . . . . .
Na1 Na 0.64559(6) 0.2800(2) 0.60137(7) 0.0605(6) Uani 1 1 d . . . . .
O61 O 0.69903(10) 0.1891(3) 0.58763(12) 0.0548(9) Uani 1 1 d . . . . .
O11 O 0.61500(10) 0.1651(4) 0.64201(12) 0.0607(10) Uani 1 1 d . . . . .
O31 O 0.57261(10) 0.2823(4) 0.56960(13) 0.0627(10) Uani 1 1 d . . . . .
O81 O 0.69746(9) 0.4500(4) 0.60764(12) 0.0571(9) Uani 1 1 d . . . . .
O41 O 0.69031(10) 0.2361(4) 0.68582(12) 0.0672(10) Uani 1 1 d . . . . .
O91 O 0.63525(11) 0.0255(4) 0.56351(13) 0.0696(11) Uani 1 1 d . . . . .
O51 O 0.60654(11) 0.3674(4) 0.52241(13) 0.0744(11) Uani 1 1 d . . . . .
N19 N 0.55002(13) 0.0310(5) 0.64010(16) 0.0588(12) Uani 1 1 d . . . . .
N73 N 0.76329(12) 0.5119(5) 0.59851(14) 0.0536(11) Uani 1 1 d . . . . .
O101 O 0.64584(12) 0.5326(4) 0.63375(14) 0.0784(12) Uani 1 1 d . . . . .
N69 N 0.77302(12) 0.2227(5) 0.59570(14) 0.0516(10) Uani 1 1 d . . . . .
N23 N 0.50501(12) 0.2189(5) 0.57488(17) 0.0564(11) Uani 1 1 d . . . . .
C30 C 0.54828(17) 0.3093(5) 0.5272(2) 0.0565(14) Uani 1 1 d . . . . .
C29 C 0.56527(17) 0.3564(6) 0.5001(2) 0.0610(14) Uani 1 1 d . . . . .
C75 C 0.73409(15) 0.6778(5) 0.63169(17) 0.0524(13) Uani 1 1 d . . . . .
C62 C 0.69769(16) 0.0678(6) 0.56569(17) 0.0556(13) Uani 1 1 d . . . . .
C24 C 0.48757(16) 0.2692(6) 0.5344(2) 0.0645(16) Uani 1 1 d . . . . .
H24 H 0.460109 0.288611 0.521976 0.077 Uiso 1 1 calc R . . . .
C12 C 0.63444(15) 0.1137(6) 0.68298(18) 0.0535(13) Uani 1 1 d . . . . .
C25 C 0.50587(17) 0.2980(6) 0.5071(2) 0.0615(15) Uani 1 1 d . . . . .
C80 C 0.70358(15) 0.5838(6) 0.62623(16) 0.0512(13) Uani 1 1 d . . . . .
C79 C 0.67621(17) 0.6309(6) 0.64194(19) 0.0634(15) Uani 1 1 d . . . . .
C67 C 0.72813(17) 0.0193(6) 0.55661(17) 0.0556(13) Uani 1 1 d . . . . .
C74 C 0.76091(16) 0.6393(6) 0.61396(18) 0.0613(14) Uani 1 1 d . . . . .
H74 H 0.777992 0.713300 0.613698 0.074 Uiso 1 1 calc R . . . .
C13 C 0.67581(16) 0.1497(6) 0.70800(18) 0.0559(13) Uani 1 1 d . . . . .
C68 C 0.76588(17) 0.0943(6) 0.57676(19) 0.0610(15) Uani 1 1 d . . . . .
H68 H 0.787473 0.046184 0.576202 0.073 Uiso 1 1 calc R . . . .
C28 C 0.54153(18) 0.3872(6) 0.4556(2) 0.0639(15) Uani 1 1 d . . . . .
H28 H 0.553466 0.414713 0.438188 0.077 Uiso 1 1 calc R . . . .
C20 C 0.51010(15) -0.0401(6) 0.6183(2) 0.0713(17) Uani 1 1 d . . . . .
H20A H 0.510591 -0.126464 0.635579 0.086 Uiso 1 1 calc R . . . .
H20B H 0.504686 -0.074065 0.588970 0.086 Uiso 1 1 calc R . . . .
C17 C 0.61732(17) 0.0238(7) 0.7025(2) 0.0677(15) Uani 1 1 d . . . . .
C14 C 0.69814(18) 0.1001(7) 0.7509(2) 0.0709(16) Uani 1 1 d . . . . .
H14 H 0.724988 0.128050 0.767606 0.085 Uiso 1 1 calc R . . . .
C18 C 0.57589(17) -0.0201(7) 0.6779(2) 0.0683(16) Uani 1 1 d . . . . .
H18 H 0.567033 -0.092707 0.690655 0.082 Uiso 1 1 calc R . . . .
C63 C 0.66295(17) -0.0248(6) 0.55112(19) 0.0620(14) Uani 1 1 d . . . . .
C70 C 0.81507(15) 0.2731(6) 0.62098(19) 0.0633(15) Uani 1 1 d . . . . .
H70A H 0.832939 0.191035 0.624310 0.076 Uiso 1 1 calc R . . . .
H70B H 0.820287 0.303638 0.650570 0.076 Uiso 1 1 calc R . . . .
C76 C 0.73790(18) 0.8191(6) 0.65123(19) 0.0660(15) Uani 1 1 d . . . . .
H76 H 0.758451 0.882348 0.653970 0.079 Uiso 1 1 calc R . . . .
C71 C 0.82428(16) 0.4018(7) 0.59819(19) 0.0640(15) Uani 1 1 d . . . . .
C77 C 0.7123(2) 0.8628(7) 0.6658(2) 0.0756(17) Uani 1 1 d . . . . .
H77 H 0.715278 0.955597 0.678904 0.091 Uiso 1 1 calc R . . . .
C66 C 0.72372(19) -0.1140(6) 0.5325(2) 0.0697(16) Uani 1 1 d . . . . .
H66 H 0.744507 -0.145982 0.527096 0.084 Uiso 1 1 calc R . . . .
C26 C 0.48233(19) 0.3362(6) 0.4617(2) 0.0753(18) Uani 1 1 d . . . . .
H26 H 0.454374 0.333007 0.448833 0.090 Uiso 1 1 calc R . . . .
C72 C 0.78796(16) 0.5009(6) 0.57492(19) 0.0654(15) Uani 1 1 d . . . . .
H72A H 0.796905 0.599372 0.572182 0.078 Uiso 1 1 calc R . . . .
H72B H 0.771147 0.463211 0.545040 0.078 Uiso 1 1 calc R . . . .
C78 C 0.68094(19) 0.7686(7) 0.66137(19) 0.0719(17) Uani 1 1 d . . . . .
H78 H 0.663208 0.799402 0.671624 0.086 Uiso 1 1 calc R . . . .
C27 C 0.4998(2) 0.3774(6) 0.4363(2) 0.0748(17) Uani 1 1 d . . . . .
H27 H 0.483847 0.399081 0.406248 0.090 Uiso 1 1 calc R . . . .
C65 C 0.6895(2) -0.1947(6) 0.5173(2) 0.0728(17) Uani 1 1 d . . . . .
H65 H 0.686409 -0.279782 0.500532 0.087 Uiso 1 1 calc R . . . .
C64 C 0.65898(19) -0.1505(6) 0.5267(2) 0.0736(17) Uani 1 1 d . . . . .
H64 H 0.635580 -0.206817 0.516332 0.088 Uiso 1 1 calc R . . . .
C21 C 0.47592(17) 0.0616(7) 0.6135(2) 0.0696(16) Uani 1 1 d . . . . .
C22 C 0.48258(17) 0.2175(6) 0.6000(2) 0.0754(17) Uani 1 1 d . . . . .
H22A H 0.456553 0.263766 0.582041 0.090 Uiso 1 1 calc R . . . .
H22B H 0.497005 0.276794 0.626690 0.090 Uiso 1 1 calc R . . . .
C15 C 0.6803(2) 0.0071(8) 0.7696(2) 0.0836(19) Uani 1 1 d . . . . .
H15 H 0.695499 -0.028235 0.798494 0.100 Uiso 1 1 calc R . . . .
C92 C 0.60271(17) -0.0699(7) 0.5555(2) 0.086(2) Uani 1 1 d . . . . .
H92A H 0.586513 -0.084503 0.523947 0.129 Uiso 1 1 calc GR . . . .
H92B H 0.586554 -0.026371 0.567393 0.129 Uiso 1 1 calc GR . . . .
H92C H 0.612974 -0.163737 0.569677 0.129 Uiso 1 1 calc GR . . . .
C16 C 0.6410(2) -0.0318(8) 0.7458(2) 0.088(2) Uani 1 1 d . . . . .
H16 H 0.629622 -0.095603 0.758275 0.106 Uiso 1 1 calc R . . . .
C42 C 0.73068(18) 0.2864(8) 0.7099(2) 0.098(2) Uani 1 1 d . . . . .
H42A H 0.733797 0.343389 0.735214 0.146 Uiso 1 1 calc GR . . . .
H42B H 0.737028 0.347197 0.690945 0.146 Uiso 1 1 calc GR . . . .
H42C H 0.748548 0.202728 0.720005 0.146 Uiso 1 1 calc GR . . . .
C3 C 0.8351(2) 0.3437(7) 0.5628(2) 0.090(2) Uani 1 1 d . . . . .
H3A H 0.814699 0.275810 0.543356 0.135 Uiso 1 1 calc GR . . . .
H3B H 0.860623 0.293579 0.577155 0.135 Uiso 1 1 calc GR . . . .
H3C H 0.836810 0.425347 0.545615 0.135 Uiso 1 1 calc GR . . . .
C4 C 0.86037(18) 0.4865(7) 0.6347(2) 0.093(2) Uani 1 1 d . . . . .
H4A H 0.871007 0.553684 0.620976 0.139 Uiso 1 1 calc GR . . . .
H4B H 0.880912 0.417155 0.652995 0.139 Uiso 1 1 calc GR . . . .
H4C H 0.851676 0.541286 0.652773 0.139 Uiso 1 1 calc GR . . . .
C102 C 0.6206(2) 0.5648(8) 0.6528(3) 0.105(2) Uani 1 1 d . . . . .
H10A H 0.636121 0.562881 0.684700 0.157 Uiso 1 1 calc GR . . . .
H10B H 0.599526 0.492041 0.643249 0.157 Uiso 1 1 calc GR . . . .
H10C H 0.608932 0.661384 0.643293 0.157 Uiso 1 1 calc GR . . . .
C52 C 0.62606(19) 0.4110(8) 0.4972(2) 0.097(2) Uani 1 1 d . . . . .
H52A H 0.620730 0.339000 0.474255 0.145 Uiso 1 1 calc GR . . . .
H52B H 0.654584 0.417506 0.516476 0.145 Uiso 1 1 calc GR . . . .
H52C H 0.616003 0.505975 0.483726 0.145 Uiso 1 1 calc GR . . . .
C1 C 0.43709(18) -0.0043(7) 0.5779(3) 0.103(2) Uani 1 1 d . . . . .
H1A H 0.434033 -0.103139 0.586394 0.155 Uiso 1 1 calc GR . . . .
H1B H 0.437763 -0.007314 0.550076 0.155 Uiso 1 1 calc GR . . . .
H1C H 0.414782 0.055483 0.574702 0.155 Uiso 1 1 calc GR . . . .
C2 C 0.4748(2) 0.0738(8) 0.6571(2) 0.105(2) Uani 1 1 d . . . . .
H2A H 0.459389 0.159510 0.656418 0.158 Uiso 1 1 calc GR . . . .
H2B H 0.501748 0.083095 0.681113 0.158 Uiso 1 1 calc GR . . . .
H2C H 0.462470 -0.013460 0.661450 0.158 Uiso 1 1 calc GR . . . .
F4 F 0.6073(2) 0.6795(9) 0.4113(3) 0.247(3) Uani 1 1 d D U . . .
F2 F 0.6029(3) 0.4573(10) 0.3821(3) 0.296(4) Uani 1 1 d D U . . .
B1 B 0.6190(4) 0.5845(16) 0.3907(5) 0.225(6) Uani 1 1 d D U . . .
F3 F 0.6564(3) 0.5892(11) 0.4141(4) 0.337(4) Uani 1 1 d D U . . .
F1 F 0.6086(4) 0.6385(13) 0.3514(4) 0.368(5) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni2 O61 1.845(3) . ?
Ni2 O81 1.840(3) . ?
Ni2 N73 1.857(4) . ?
Ni2 N69 1.855(4) . ?
Ni1 O11 1.847(3) . ?
Ni1 O31 1.840(4) . ?
Ni1 N19 1.859(4) . ?
Ni1 N23 1.865(4) . ?
Na1 O61 2.414(4) . ?
Na1 O11 2.412(4) . ?
Na1 O31 2.432(4) . ?
Na1 O41 2.582(4) . ?
Na1 O91 2.569(4) . ?
Na1 O51 2.503(4) . ?
Na1 O101 2.529(4) . ?
O61 C62 1.312(6) . ?
O11 C12 1.315(6) . ?
O31 C30 1.314(6) . ?
O81 C80 1.331(6) . ?
O41 C13 1.365(6) . ?
O41 C42 1.418(6) . ?
O91 C63 1.374(6) . ?
O91 C92 1.415(6) . ?
O51 C29 1.373(6) . ?
O51 C52 1.425(6) . ?
N19 C20 1.472(6) . ?
N19 C18 1.277(7) . ?
N73 C74 1.284(6) . ?
N73 C72 1.491(6) . ?
O101 C79 1.368(6) . ?
O101 C102 1.410(6) . ?
N69 C68 1.290(6) . ?
N69 C70 1.472(6) . ?
N23 C24 1.294(7) . ?
N23 C22 1.457(7) . ?
C30 C29 1.416(7) . ?
C30 C25 1.413(7) . ?
C29 C28 1.374(7) . ?
C75 C80 1.368(7) . ?
C75 C74 1.442(7) . ?
C75 C76 1.413(7) . ?
C62 C67 1.392(7) . ?
C62 C63 1.429(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.419(8) . ?
C12 C13 1.415(7) . ?
C12 C17 1.386(7) . ?
C25 C26 1.413(8) . ?
C80 C79 1.432(7) . ?
C79 C78 1.378(8) . ?
C67 C68 1.424(7) . ?
C67 C66 1.421(7) . ?
C74 H74 0.9300 . ?
C13 C14 1.371(7) . ?
C68 H68 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.391(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.524(7) . ?
C17 C18 1.434(7) . ?
C17 C16 1.405(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.401(8) . ?
C18 H18 0.9300 . ?
C63 C64 1.371(7) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C71 1.525(7) . ?
C76 H76 0.9300 . ?
C76 C77 1.334(7) . ?
C71 C72 1.507(7) . ?
C71 C3 1.536(7) . ?
C71 C4 1.541(8) . ?
C77 H77 0.9300 . ?
C77 C78 1.404(8) . ?
C66 H66 0.9300 . ?
C66 C65 1.351(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.359(8) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C78 H78 0.9300 . ?
C27 H27 0.9300 . ?
C65 H65 0.9300 . ?
C65 C64 1.391(8) . ?
C64 H64 0.9300 . ?
C21 C22 1.536(8) . ?
C21 C1 1.511(8) . ?
C21 C2 1.509(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C15 H15 0.9300 . ?
C15 C16 1.353(8) . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C16 H16 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C102 H10A 0.9600 . ?
C102 H10B 0.9600 . ?
C102 H10C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
F4 B1 1.306(12) . ?
F2 B1 1.266(11) . ?
B1 F3 1.248(12) . ?
B1 F1 1.296(12) . ?

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
O61 Ni2 N73 170.95(17) . . ?
O61 Ni2 N69 93.02(16) . . ?
O81 Ni2 O61 83.67(14) . . ?
O81 Ni2 N73 93.78(17) . . ?
O81 Ni2 N69 170.67(17) . . ?
N69 Ni2 N73 90.79(18) . . ?
O11 Ni1 N19 93.64(18) . . ?
O11 Ni1 N23 169.34(17) . . ?
O31 Ni1 O11 83.37(16) . . ?
O31 Ni1 N19 168.29(17) . . ?
O31 Ni1 N23 93.41(19) . . ?
N19 Ni1 N23 91.5(2) . . ?
O61 Na1 O31 141.93(15) . . ?
O61 Na1 O41 89.93(13) . . ?
O61 Na1 O91 62.78(12) . . ?
O61 Na1 O51 91.12(13) . . ?
O61 Na1 O101 123.94(14) . . ?
O11 Na1 O61 129.29(14) . . ?
O11 Na1 O31 60.84(13) . . ?
O11 Na1 O41 62.19(12) . . ?
O11 Na1 O91 84.47(14) . . ?
O11 Na1 O51 123.57(14) . . ?
O11 Na1 O101 92.38(14) . . ?
O31 Na1 O41 120.07(14) . . ?
O31 Na1 O91 85.03(13) . . ?
O31 Na1 O51 63.46(13) . . ?
O31 Na1 O101 87.50(14) . . ?
O91 Na1 O41 106.57(14) . . ?
O51 Na1 O41 170.14(16) . . ?
O51 Na1 O91 82.57(14) . . ?
O51 Na1 O101 93.59(15) . . ?
O101 Na1 O41 77.73(14) . . ?
O101 Na1 O91 172.51(14) . . ?
Ni2 O61 Na1 107.36(15) . . ?
C62 O61 Ni2 124.6(3) . . ?
C62 O61 Na1 125.6(3) . . ?
Ni1 O11 Na1 107.99(17) . . ?
C12 O11 Ni1 126.3(3) . . ?
C12 O11 Na1 125.6(3) . . ?
Ni1 O31 Na1 107.44(17) . . ?
C30 O31 Ni1 125.5(3) . . ?
C30 O31 Na1 123.0(3) . . ?
C80 O81 Ni2 125.6(3) . . ?
C13 O41 Na1 118.8(3) . . ?
C13 O41 C42 117.5(4) . . ?
C42 O41 Na1 123.5(3) . . ?
C63 O91 Na1 119.5(3) . . ?
C63 O91 C92 117.0(4) . . ?
C92 O91 Na1 123.5(3) . . ?
C29 O51 Na1 120.5(3) . . ?
C29 O51 C52 117.2(5) . . ?
C52 O51 Na1 121.7(3) . . ?
C20 N19 Ni1 116.3(4) . . ?
C18 N19 Ni1 125.9(4) . . ?
C18 N19 C20 117.4(5) . . ?
C74 N73 Ni2 125.5(4) . . ?
C74 N73 C72 117.5(4) . . ?
C72 N73 Ni2 116.6(3) . . ?
C79 O101 Na1 120.2(3) . . ?
C79 O101 C102 116.9(5) . . ?
C102 O101 Na1 121.4(4) . . ?
C68 N69 Ni2 124.5(4) . . ?
C68 N69 C70 118.8(4) . . ?
C70 N69 Ni2 116.5(3) . . ?
C24 N23 Ni1 124.2(4) . . ?
C24 N23 C22 118.8(5) . . ?
C22 N23 Ni1 116.3(4) . . ?
O31 C30 C29 118.4(5) . . ?
O31 C30 C25 124.1(5) . . ?
C25 C30 C29 117.5(5) . . ?
O51 C29 C30 113.8(5) . . ?
O51 C29 C28 124.9(5) . . ?
C28 C29 C30 121.4(5) . . ?
C80 C75 C74 120.2(5) . . ?
C80 C75 C76 121.0(5) . . ?
C76 C75 C74 118.6(5) . . ?
O61 C62 C67 125.1(5) . . ?
O61 C62 C63 117.9(5) . . ?
C67 C62 C63 117.0(5) . . ?
N23 C24 H24 116.5 . . ?
N23 C24 C25 127.0(5) . . ?
C25 C24 H24 116.5 . . ?
O11 C12 C13 117.3(5) . . ?
O11 C12 C17 124.3(5) . . ?
C17 C12 C13 118.4(5) . . ?
C30 C25 C24 118.9(5) . . ?
C30 C25 C26 119.6(6) . . ?
C26 C25 C24 120.9(6) . . ?
O81 C80 C75 124.9(4) . . ?
O81 C80 C79 117.0(5) . . ?
C75 C80 C79 118.1(5) . . ?
O101 C79 C80 114.3(5) . . ?
O101 C79 C78 126.0(5) . . ?
C78 C79 C80 119.6(6) . . ?
C62 C67 C68 118.9(5) . . ?
C62 C67 C66 120.7(5) . . ?
C66 C67 C68 119.9(5) . . ?
N73 C74 C75 125.8(5) . . ?
N73 C74 H74 117.1 . . ?
C75 C74 H74 117.1 . . ?
O41 C13 C12 114.4(5) . . ?
O41 C13 C14 124.8(5) . . ?
C14 C13 C12 120.8(5) . . ?
N69 C68 C67 126.3(5) . . ?
N69 C68 H68 116.9 . . ?
C67 C68 H68 116.9 . . ?
C29 C28 H28 119.8 . . ?
C29 C28 C27 120.5(6) . . ?
C27 C28 H28 119.8 . . ?
N19 C20 H20A 108.8 . . ?
N19 C20 H20B 108.8 . . ?
N19 C20 C21 113.7(4) . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
C12 C17 C18 120.4(5) . . ?
C12 C17 C16 120.2(5) . . ?
C16 C17 C18 119.3(6) . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.6(6) . . ?
C15 C14 H14 120.2 . . ?
N19 C18 C17 126.1(5) . . ?
N19 C18 H18 116.9 . . ?
C17 C18 H18 116.9 . . ?
O91 C63 C62 113.8(5) . . ?
C64 C63 O91 125.3(5) . . ?
C64 C63 C62 120.9(5) . . ?
N69 C70 H70A 109.2 . . ?
N69 C70 H70B 109.2 . . ?
N69 C70 C71 112.3(4) . . ?
H70A C70 H70B 107.9 . . ?
C71 C70 H70A 109.2 . . ?
C71 C70 H70B 109.2 . . ?
C75 C76 H76 119.6 . . ?
C77 C76 C75 120.7(6) . . ?
C77 C76 H76 119.6 . . ?
C70 C71 C3 110.4(5) . . ?
C70 C71 C4 107.1(5) . . ?
C72 C71 C70 110.5(4) . . ?
C72 C71 C3 107.6(5) . . ?
C72 C71 C4 111.4(5) . . ?
C3 C71 C4 109.9(5) . . ?
C76 C77 H77 120.0 . . ?
C76 C77 C78 120.0(6) . . ?
C78 C77 H77 120.0 . . ?
C67 C66 H66 119.8 . . ?
C65 C66 C67 120.4(6) . . ?
C65 C66 H66 119.8 . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.2(6) . . ?
C27 C26 H26 119.4 . . ?
N73 C72 C71 113.5(4) . . ?
N73 C72 H72A 108.9 . . ?
N73 C72 H72B 108.9 . . ?
C71 C72 H72A 108.9 . . ?
C71 C72 H72B 108.9 . . ?
H72A C72 H72B 107.7 . . ?
C79 C78 C77 120.5(5) . . ?
C79 C78 H78 119.7 . . ?
C77 C78 H78 119.7 . . ?
C28 C27 H27 120.1 . . ?
C26 C27 C28 119.8(6) . . ?
C26 C27 H27 120.1 . . ?
C66 C65 H65 120.0 . . ?
C66 C65 C64 120.0(6) . . ?
C64 C65 H65 120.0 . . ?
C63 C64 C65 120.8(6) . . ?
C63 C64 H64 119.6 . . ?
C65 C64 H64 119.6 . . ?
C20 C21 C22 109.5(4) . . ?
C1 C21 C20 107.3(5) . . ?
C1 C21 C22 110.7(5) . . ?
C2 C21 C20 110.6(5) . . ?
C2 C21 C22 108.2(5) . . ?
C2 C21 C1 110.4(5) . . ?
N23 C22 C21 113.9(5) . . ?
N23 C22 H22A 108.8 . . ?
N23 C22 H22B 108.8 . . ?
C21 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(6) . . ?
C16 C15 H15 119.7 . . ?
O91 C92 H92A 109.5 . . ?
O91 C92 H92B 109.5 . . ?
O91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C17 C16 H16 119.8 . . ?
C15 C16 C17 120.4(6) . . ?
C15 C16 H16 119.8 . . ?
O41 C42 H42A 109.5 . . ?
O41 C42 H42B 109.5 . . ?
O41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C71 C3 H3A 109.5 . . ?
C71 C3 H3B 109.5 . . ?
C71 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C71 C4 H4A 109.5 . . ?
C71 C4 H4B 109.5 . . ?
C71 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O101 C102 H10A 109.5 . . ?
O101 C102 H10B 109.5 . . ?
O101 C102 H10C 109.5 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
O51 C52 H52A 109.5 . . ?
O51 C52 H52B 109.5 . . ?
O51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C21 C1 H1A 109.5 . . ?
C21 C1 H1B 109.5 . . ?
C21 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C21 C2 H2A 109.5 . . ?
C21 C2 H2B 109.5 . . ?
C21 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
F2 B1 F4 118.2(13) . . ?
F2 B1 F1 102.9(12) . . ?
F3 B1 F4 101.5(11) . . ?
F3 B1 F2 116.8(14) . . ?
F3 B1 F1 110.2(14) . . ?
F1 B1 F4 106.9(13) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.427 0.250 558.0 128.3 ?
2 0.000 -0.002 0.750 558.0 128.3 ?
3 0.203 -0.042 0.494 7.4 0.0 ?
4 0.203 0.042 0.994 7.4 0.0 ?
5 0.500 -0.702 0.250 558.0 128.3 ?
6 0.500 0.987 0.750 558.0 128.3 ?
7 0.297 0.458 0.006 7.4 0.0 ?
8 0.297 0.542 0.506 7.4 0.0 ?
9 0.703 0.458 0.494 7.4 0.0 ?
10 0.703 0.542 0.994 7.4 0.0 ?
11 0.797 -0.042 0.006 7.4 0.0 ?
12 0.797 0.042 0.506 7.4 0.0 ?

_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_4
_database_code_depnum_ccdc_archive 'CCDC 2261889'
loop_
_audit_author_name
_audit_author_address
'Ashutosh Ghosh' 'University of Calcutta'
_audit_update_record             
;
2024-06-10 deposited with the CCDC.	2024-06-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_4                   
;
PROBLEM:The value of sine(theta_max)/wavelength is less than 0.575
Calculated sin(theta_max)/wavelength = 0.5560
RESPONSE:This alert may arise due to an overall disorder in the crystal.
;
# end Validation Reply Form
# start Validation Reply Form
_vrf_PLAT342_4                   
;
PROBLEM:Low Bond Precision on C-C Bonds ...............
RESPONSE:This alert appears due to poor quality weekly diffracting crystal.
;
# end Validation Reply Form
_audit_creation_date             2022-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H50 Ba Cl N4 Ni2 O13, Cl O4'
_chemical_formula_sum            'C42 H50 Ba Cl2 N4 Ni2 O17'
_chemical_formula_weight         1208.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Ba Ba -0.3244 2.2819 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   13.5005(7)
_cell_length_b                   14.6796(8)
_cell_length_c                   14.9474(8)
_cell_angle_alpha                65.5220(10)
_cell_angle_beta                 68.4810(10)
_cell_angle_gamma                65.6110(10)
_cell_volume                     2386.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6725
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.3
_cell_measurement_theta_min      1.8
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.785
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_correction_T_min  0.493
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1267
_diffrn_reflns_av_unetI/netI     0.1059
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            34705
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        23.275
_diffrn_reflns_theta_max         23.275
_diffrn_reflns_theta_min         1.841
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4990
_reflns_number_total             6725
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         6725
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0904
_refine_ls_restrained_S_all      1.198
_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)+30.0227P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1670
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O1(H1A,H1B)
2.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C20(H20A,H20B), C72(H72A,H72B), C70(H70A,H70B)
2.c Aromatic/amide H refined with riding coordinates:
 C66(H66), C18(H18), C14(H14), C65(H65), C64(H64), C68(H68), C74(H74),
 C24(H24), C28(H28), C26(H26), C15(H15), C27(H27), C16(H16), C78(H78), C76(H76),
  C77(H77)
2.d Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C42(H42A,H42B,H42C), C92(H92A,H92B,H92C), C102(H10A,H10B,
 H10C), C4(H4A,H4B,H4C), C2(H2A,H2B,H2C), C1(H1C,H1D,H1E), C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   mixed
_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
Ba1 Ba 0.73088(6) 0.23260(6) 0.73432(6) 0.0281(2) Uani 1 1 d . . . . .
Ni2 Ni 0.50734(12) 0.34998(12) 0.59285(12) 0.0289(4) Uani 1 1 d . . . . .
Ni1 Ni 0.47152(12) 0.15336(12) 0.89317(12) 0.0276(4) Uani 1 1 d . . . . .
Cl1 Cl 1.0716(3) 0.0606(3) 0.7257(3) 0.0576(10) Uani 1 1 d . . . . .
Cl2 Cl 0.9222(3) 0.5243(4) 0.8032(4) 0.0731(13) Uani 1 1 d . . . . .
O61 O 0.5314(6) 0.3859(6) 0.6854(6) 0.035(2) Uani 1 1 d . . . . .
O31 O 0.5748(6) 0.1923(6) 0.9108(6) 0.030(2) Uani 1 1 d . . . . .
O51 O 0.7595(6) 0.1766(7) 0.9420(6) 0.039(2) Uani 1 1 d . . . . .
O101 O 0.8701(7) 0.2833(7) 0.5197(6) 0.041(2) Uani 1 1 d . . . . .
O81 O 0.6611(6) 0.2956(7) 0.5642(6) 0.038(2) Uani 1 1 d . . . . .
O41 O 0.7759(7) 0.0589(7) 0.6590(6) 0.041(2) Uani 1 1 d . . . . .
O11 O 0.5917(6) 0.1042(6) 0.7950(6) 0.032(2) Uani 1 1 d . . . . .
O91 O 0.6050(7) 0.4142(6) 0.8092(6) 0.040(2) Uani 1 1 d . . . . .
N19 N 0.3789(8) 0.0874(7) 0.8923(8) 0.035(3) Uani 1 1 d . . . . .
N73 N 0.4938(9) 0.2833(9) 0.5172(8) 0.046(3) Uani 1 1 d . . . . .
N23 N 0.3525(7) 0.2290(7) 0.9734(8) 0.031(3) Uani 1 1 d . . . . .
O1 O 0.8857(8) 0.3264(8) 0.7196(8) 0.063(3) Uani 1 1 d . . . . .
H1A H 0.950932 0.282149 0.714448 0.095 Uiso 1 1 d GR . . . .
H1B H 0.871793 0.337575 0.775062 0.095 Uiso 1 1 d GR . . . .
N69 N 0.3587(8) 0.4276(9) 0.6082(8) 0.043(3) Uani 1 1 d . . . . .
C30 C 0.5649(9) 0.2096(8) 0.9950(8) 0.022(3) Uani 1 1 d . . . . .
C67 C 0.3382(10) 0.4704(10) 0.7558(10) 0.039(3) Uani 1 1 d . . . . .
C62 C 0.4548(10) 0.4322(9) 0.7522(9) 0.031(3) Uani 1 1 d . . . . .
C25 C 0.4634(9) 0.2395(9) 1.0622(9) 0.031(3) Uani 1 1 d . . . . .
O4 O 1.1041(10) -0.0344(10) 0.7989(9) 0.103(5) Uani 1 1 d . . . . .
O2 O 0.9522(8) 0.0912(9) 0.7391(9) 0.079(4) Uani 1 1 d . . . . .
C66 C 0.2633(11) 0.5173(10) 0.8306(11) 0.049(4) Uani 1 1 d . . . . .
H66 H 0.186742 0.540705 0.835348 0.059 Uiso 1 1 calc R . . . .
C17 C 0.4937(12) 0.0385(9) 0.7398(10) 0.042(4) Uani 1 1 d . . . . .
C63 C 0.4908(11) 0.4497(10) 0.8198(10) 0.038(3) Uani 1 1 d . . . . .
C13 C 0.6861(12) 0.0380(10) 0.6589(10) 0.044(4) Uani 1 1 d . . . . .
C12 C 0.5875(11) 0.0636(9) 0.7328(9) 0.035(3) Uani 1 1 d . . . . .
C18 C 0.4005(11) 0.0471(10) 0.8232(11) 0.042(4) Uani 1 1 d . . . . .
H18 H 0.346924 0.019448 0.828824 0.051 Uiso 1 1 calc R . . . .
C29 C 0.6637(10) 0.2012(9) 1.0140(9) 0.031(3) Uani 1 1 d . . . . .
C52 C 0.8633(10) 0.1608(13) 0.9619(10) 0.057(4) Uani 1 1 d . . . . .
H52A H 0.924678 0.140769 0.908321 0.086 Uiso 1 1 calc GR . . . .
H52B H 0.871892 0.106147 1.024920 0.086 Uiso 1 1 calc GR . . . .
H52C H 0.862219 0.224895 0.965661 0.086 Uiso 1 1 calc GR . . . .
C14 C 0.6884(13) -0.0040(11) 0.5893(11) 0.055(4) Uani 1 1 d . . . . .
H14 H 0.752730 -0.018968 0.539237 0.067 Uiso 1 1 calc R . . . .
C65 C 0.3021(13) 0.5283(11) 0.8953(11) 0.055(4) Uani 1 1 d . . . . .
H65 H 0.251382 0.558646 0.944839 0.066 Uiso 1 1 calc R . . . .
C71 C 0.2906(10) 0.3646(11) 0.5162(11) 0.043(4) Uani 1 1 d . . . . .
C64 C 0.4150(11) 0.4959(11) 0.8905(11) 0.050(4) Uani 1 1 d . . . . .
H64 H 0.439288 0.505718 0.935594 0.060 Uiso 1 1 calc R . . . .
O5 O 1.0920(10) 0.1423(11) 0.7349(11) 0.106(5) Uani 1 1 d . . . . .
C68 C 0.3002(11) 0.4692(12) 0.6800(12) 0.061(5) Uani 1 1 d . . . . .
H68 H 0.224276 0.502003 0.682063 0.073 Uiso 1 1 calc R . . . .
C79 C 0.8388(10) 0.2679(10) 0.4525(9) 0.037(3) Uani 1 1 d . . . . .
C74 C 0.5735(14) 0.2458(13) 0.4499(11) 0.065(5) Uani 1 1 d . . . . .
H74 H 0.556551 0.213710 0.417634 0.078 Uiso 1 1 calc R . . . .
C24 C 0.3610(10) 0.2580(9) 1.0387(10) 0.034(3) Uani 1 1 d . . . . .
H24 H 0.294914 0.294550 1.074712 0.041 Uiso 1 1 calc R . . . .
C22 C 0.2418(10) 0.2621(10) 0.9528(10) 0.043(4) Uani 1 1 d . . . . .
H22A H 0.248493 0.292115 0.880306 0.052 Uiso 1 1 calc R . . . .
H22B H 0.190405 0.316305 0.983547 0.052 Uiso 1 1 calc R . . . .
O3 O 1.1274(11) 0.0504(10) 0.6287(9) 0.106(5) Uani 1 1 d . . . . .
C28 C 0.6595(11) 0.2173(10) 1.0991(10) 0.042(4) Uani 1 1 d . . . . .
H28 H 0.725501 0.209013 1.112096 0.050 Uiso 1 1 calc R . . . .
C26 C 0.4604(12) 0.2588(10) 1.1458(10) 0.043(3) Uani 1 1 d . . . . .
H26 H 0.391708 0.280946 1.188643 0.051 Uiso 1 1 calc R . . . .
C80 C 0.7238(10) 0.2732(9) 0.4809(9) 0.032(3) Uani 1 1 d . . . . .
C20 C 0.2876(10) 0.0705(10) 0.9830(11) 0.050(4) Uani 1 1 d . . . . .
H20A H 0.318144 0.037122 1.042455 0.059 Uiso 1 1 calc R . . . .
H20B H 0.256667 0.022588 0.980796 0.059 Uiso 1 1 calc R . . . .
C15 C 0.5919(16) -0.0232(12) 0.5963(14) 0.074(5) Uani 1 1 d . . . . .
H15 H 0.593089 -0.050983 0.550065 0.089 Uiso 1 1 calc R . . . .
C75 C 0.6852(12) 0.2490(11) 0.4200(11) 0.048(4) Uani 1 1 d . . . . .
C72 C 0.3840(11) 0.2633(12) 0.5485(12) 0.060(4) Uani 1 1 d . . . . .
H72A H 0.364592 0.232432 0.621363 0.072 Uiso 1 1 calc R . . . .
H72B H 0.390843 0.213319 0.518099 0.072 Uiso 1 1 calc R . . . .
C27 C 0.5570(12) 0.2461(11) 1.1674(10) 0.050(4) Uani 1 1 d . . . . .
H27 H 0.554418 0.256334 1.225715 0.059 Uiso 1 1 calc R . . . .
C42 C 0.8839(11) 0.0123(11) 0.6006(12) 0.062(5) Uani 1 1 d . . . . .
H42A H 0.881601 0.036872 0.530799 0.093 Uiso 1 1 calc GR . . . .
H42B H 0.901629 -0.062893 0.625504 0.093 Uiso 1 1 calc GR . . . .
H42C H 0.940024 0.032118 0.606654 0.093 Uiso 1 1 calc GR . . . .
C92 C 0.6472(12) 0.4459(12) 0.8619(11) 0.059(4) Uani 1 1 d . . . . .
H92A H 0.618373 0.418812 0.933339 0.088 Uiso 1 1 calc GR . . . .
H92B H 0.624200 0.521368 0.841756 0.088 Uiso 1 1 calc GR . . . .
H92C H 0.727403 0.419088 0.846184 0.088 Uiso 1 1 calc GR . . . .
C16 C 0.4971(14) -0.0026(12) 0.6685(12) 0.058(4) Uani 1 1 d . . . . .
H16 H 0.434218 -0.015612 0.670867 0.070 Uiso 1 1 calc R . . . .
C78 C 0.9062(11) 0.2456(10) 0.3631(11) 0.048(4) Uani 1 1 d . . . . .
H78 H 0.980000 0.245805 0.342317 0.058 Uiso 1 1 calc R . . . .
C21 C 0.1940(10) 0.1710(10) 0.9933(11) 0.049(4) Uani 1 1 d . . . . .
C102 C 0.9810(11) 0.2924(13) 0.4883(12) 0.070(5) Uani 1 1 d . . . . .
H10A H 0.989828 0.317233 0.534201 0.105 Uiso 1 1 calc GR . . . .
H10B H 0.991501 0.341291 0.421306 0.105 Uiso 1 1 calc GR . . . .
H10C H 1.035419 0.224852 0.488395 0.105 Uiso 1 1 calc GR . . . .
C70 C 0.3096(13) 0.4560(12) 0.5205(12) 0.068(5) Uani 1 1 d . . . . .
H70A H 0.238881 0.511741 0.526414 0.081 Uiso 1 1 calc R . . . .
H70B H 0.359798 0.482736 0.457822 0.081 Uiso 1 1 calc R . . . .
C76 C 0.7584(14) 0.2235(11) 0.3327(11) 0.057(4) Uani 1 1 d . . . . .
H76 H 0.732774 0.206538 0.293501 0.069 Uiso 1 1 calc R . . . .
C77 C 0.8656(13) 0.2233(12) 0.3052(12) 0.062(5) Uani 1 1 d . . . . .
H77 H 0.912490 0.207801 0.246359 0.075 Uiso 1 1 calc R . . . .
O6 O 0.9207(19) 0.5041(15) 0.7185(14) 0.184(8) Uani 1 1 d . . . . .
C4 C 0.1813(14) 0.3494(15) 0.5815(17) 0.113(8) Uani 1 1 d . . . . .
H4A H 0.172157 0.291553 0.574320 0.170 Uiso 1 1 calc GR . . . .
H4B H 0.121750 0.412226 0.561614 0.170 Uiso 1 1 calc GR . . . .
H4C H 0.179643 0.334686 0.650851 0.170 Uiso 1 1 calc GR . . . .
C2 C 0.1107(14) 0.1993(14) 0.9329(18) 0.120(9) Uani 1 1 d . . . . .
H2A H 0.053529 0.264076 0.939068 0.179 Uiso 1 1 calc GR . . . .
H2B H 0.077225 0.144331 0.958464 0.179 Uiso 1 1 calc GR . . . .
H2C H 0.148597 0.207583 0.863066 0.179 Uiso 1 1 calc GR . . . .
C1 C 0.1416(15) 0.1523(14) 1.1049(15) 0.113(8) Uani 1 1 d . . . . .
H1C H 0.197239 0.135972 1.139500 0.170 Uiso 1 1 calc GR . . . .
H1D H 0.111993 0.094603 1.131009 0.170 Uiso 1 1 calc GR . . . .
H1E H 0.082264 0.214505 1.115311 0.170 Uiso 1 1 calc GR . . . .
O8 O 0.8590(17) 0.6200(16) 0.7939(18) 0.232(12) Uani 1 1 d . . . . .
O7 O 1.0284(14) 0.5147(17) 0.7799(17) 0.204(10) Uani 1 1 d . . . . .
C3 C 0.2934(17) 0.3867(15) 0.4060(15) 0.110(8) Uani 1 1 d . . . . .
H3A H 0.362317 0.399896 0.363251 0.165 Uiso 1 1 calc GR . . . .
H3B H 0.231542 0.447281 0.386730 0.165 Uiso 1 1 calc GR . . . .
H3C H 0.288044 0.326939 0.398992 0.165 Uiso 1 1 calc GR . . . .
O9 O 0.8822(15) 0.4487(17) 0.8807(13) 0.189(9) Uani 1 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
Ba1 Ni2 3.7305(16) . ?
Ba1 Ni1 3.7719(16) . ?
Ba1 O61 2.815(8) . ?
Ba1 O31 2.722(8) . ?
Ba1 O51 2.994(8) . ?
Ba1 O101 3.022(8) . ?
Ba1 O81 2.702(8) . ?
Ba1 O41 2.955(8) . ?
Ba1 O11 2.857(8) . ?
Ba1 O91 2.930(8) . ?
Ba1 O1 2.846(8) . ?
Ba1 O2 2.855(10) . ?
Ni2 O61 1.837(8) . ?
Ni2 O81 1.842(8) . ?
Ni2 N73 1.866(11) . ?
Ni2 N69 1.835(10) . ?
Ni1 O31 1.842(7) . ?
Ni1 O11 1.863(8) . ?
Ni1 N19 1.876(10) . ?
Ni1 N23 1.862(10) . ?
Cl1 O4 1.385(11) . ?
Cl1 O2 1.443(10) . ?
Cl1 O5 1.403(12) . ?
Cl1 O3 1.406(11) . ?
Cl2 O6 1.424(18) . ?
Cl2 O8 1.288(18) . ?
Cl2 O7 1.305(15) . ?
Cl2 O9 1.354(16) . ?
O61 C62 1.324(13) . ?
O31 C30 1.333(13) . ?
O51 C29 1.370(13) . ?
O51 C52 1.444(13) . ?
O101 C79 1.347(15) . ?
O101 C102 1.441(14) . ?
O81 C80 1.308(13) . ?
O41 C13 1.368(15) . ?
O41 C42 1.447(14) . ?
O11 C12 1.323(13) . ?
O91 C63 1.378(14) . ?
O91 C92 1.418(14) . ?
N19 C18 1.282(16) . ?
N19 C20 1.472(15) . ?
N73 C74 1.284(17) . ?
N73 C72 1.498(16) . ?
N23 C24 1.271(15) . ?
N23 C22 1.476(14) . ?
O1 H1A 0.8501 . ?
O1 H1B 0.8498 . ?
N69 C68 1.292(17) . ?
N69 C70 1.513(17) . ?
C30 C25 1.393(15) . ?
C30 C29 1.409(15) . ?
C67 C62 1.424(16) . ?
C67 C66 1.408(17) . ?
C67 C68 1.414(19) . ?
C62 C63 1.416(17) . ?
C25 C24 1.441(16) . ?
C25 C26 1.375(17) . ?
C66 H66 0.9300 . ?
C66 C65 1.344(19) . ?
C17 C12 1.416(17) . ?
C17 C18 1.416(18) . ?
C17 C16 1.405(18) . ?
C63 C64 1.360(17) . ?
C13 C12 1.410(17) . ?
C13 C14 1.399(18) . ?
C18 H18 0.9300 . ?
C29 C28 1.364(17) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C15 1.40(2) . ?
C65 H65 0.9300 . ?
C65 C64 1.379(19) . ?
C71 C72 1.529(18) . ?
C71 C70 1.496(19) . ?
C71 C4 1.488(19) . ?
C71 C3 1.53(2) . ?
C64 H64 0.9300 . ?
C68 H68 0.9300 . ?
C79 C80 1.428(16) . ?
C79 C78 1.394(17) . ?
C74 H74 0.9300 . ?
C74 C75 1.422(19) . ?
C24 H24 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C21 1.525(16) . ?
C28 H28 0.9300 . ?
C28 C27 1.405(17) . ?
C26 H26 0.9300 . ?
C26 C27 1.378(18) . ?
C80 C75 1.412(17) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.518(18) . ?
C15 H15 0.9300 . ?
C15 C16 1.35(2) . ?
C75 C76 1.404(18) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C27 H27 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C16 H16 0.9300 . ?
C78 H78 0.9300 . ?
C78 C77 1.374(19) . ?
C21 C2 1.52(2) . ?
C21 C1 1.51(2) . ?
C102 H10A 0.9600 . ?
C102 H10B 0.9600 . ?
C102 H10C 0.9600 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C76 H76 0.9300 . ?
C76 C77 1.351(19) . ?
C77 H77 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 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
Ni2 Ba1 Ni1 67.86(3) . . ?
O61 Ba1 Ni2 28.45(16) . . ?
O61 Ba1 Ni1 66.25(17) . . ?
O61 Ba1 O51 117.7(2) . . ?
O61 Ba1 O101 94.6(2) . . ?
O61 Ba1 O41 107.3(2) . . ?
O61 Ba1 O11 79.0(2) . . ?
O61 Ba1 O91 54.4(2) . . ?
O61 Ba1 O1 111.4(3) . . ?
O61 Ba1 O2 167.9(3) . . ?
O31 Ba1 Ni2 89.34(15) . . ?
O31 Ba1 Ni1 27.32(15) . . ?
O31 Ba1 O61 77.1(2) . . ?
O31 Ba1 O51 53.9(2) . . ?
O31 Ba1 O101 169.0(2) . . ?
O31 Ba1 O41 102.4(2) . . ?
O31 Ba1 O11 52.2(2) . . ?
O31 Ba1 O91 66.5(2) . . ?
O31 Ba1 O1 119.0(3) . . ?
O31 Ba1 O2 114.8(3) . . ?
O51 Ba1 Ni2 140.73(15) . . ?
O51 Ba1 Ni1 79.69(15) . . ?
O51 Ba1 O101 137.1(2) . . ?
O101 Ba1 Ni2 80.01(15) . . ?
O101 Ba1 Ni1 142.20(16) . . ?
O81 Ba1 Ni2 27.85(16) . . ?
O81 Ba1 Ni1 90.67(17) . . ?
O81 Ba1 O61 52.0(2) . . ?
O81 Ba1 O31 115.4(2) . . ?
O81 Ba1 O51 168.6(2) . . ?
O81 Ba1 O101 53.6(2) . . ?
O81 Ba1 O41 66.1(2) . . ?
O81 Ba1 O11 78.7(2) . . ?
O81 Ba1 O91 102.0(2) . . ?
O81 Ba1 O1 115.3(3) . . ?
O81 Ba1 O2 117.5(3) . . ?
O41 Ba1 Ni2 79.72(16) . . ?
O41 Ba1 Ni1 81.90(16) . . ?
O41 Ba1 O51 117.9(2) . . ?
O41 Ba1 O101 73.0(2) . . ?
O11 Ba1 Ni2 66.38(16) . . ?
O11 Ba1 Ni1 28.62(16) . . ?
O11 Ba1 O51 95.2(2) . . ?
O11 Ba1 O101 119.6(2) . . ?
O11 Ba1 O41 53.3(2) . . ?
O11 Ba1 O91 109.3(2) . . ?
O91 Ba1 Ni2 82.82(17) . . ?
O91 Ba1 Ni1 81.51(17) . . ?
O91 Ba1 O51 70.7(2) . . ?
O91 Ba1 O101 114.6(2) . . ?
O91 Ba1 O41 159.4(2) . . ?
O1 Ba1 Ni2 127.3(2) . . ?
O1 Ba1 Ni1 145.7(2) . . ?
O1 Ba1 O51 71.5(3) . . ?
O1 Ba1 O101 70.6(3) . . ?
O1 Ba1 O41 127.9(3) . . ?
O1 Ba1 O11 165.7(3) . . ?
O1 Ba1 O91 71.8(3) . . ?
O1 Ba1 O2 65.9(3) . . ?
O2 Ba1 Ni2 143.5(2) . . ?
O2 Ba1 Ni1 123.1(2) . . ?
O2 Ba1 O51 73.3(3) . . ?
O2 Ba1 O101 73.4(3) . . ?
O2 Ba1 O41 68.9(3) . . ?
O2 Ba1 O11 106.0(3) . . ?
O2 Ba1 O91 131.0(3) . . ?
O61 Ni2 Ba1 46.9(2) . . ?
O61 Ni2 O81 82.2(3) . . ?
O61 Ni2 N73 167.4(4) . . ?
O81 Ni2 Ba1 43.3(2) . . ?
O81 Ni2 N73 92.9(4) . . ?
N73 Ni2 Ba1 123.0(3) . . ?
N69 Ni2 Ba1 138.8(4) . . ?
N69 Ni2 O61 95.2(4) . . ?
N69 Ni2 O81 169.4(4) . . ?
N69 Ni2 N73 91.6(5) . . ?
O31 Ni1 Ba1 42.7(2) . . ?
O31 Ni1 O11 83.1(3) . . ?
O31 Ni1 N19 168.6(4) . . ?
O31 Ni1 N23 92.8(4) . . ?
O11 Ni1 Ba1 47.3(2) . . ?
O11 Ni1 N19 95.4(4) . . ?
N19 Ni1 Ba1 140.4(4) . . ?
N23 Ni1 Ba1 124.0(3) . . ?
N23 Ni1 O11 168.5(4) . . ?
N23 Ni1 N19 90.7(4) . . ?
O4 Cl1 O2 108.4(8) . . ?
O4 Cl1 O5 112.6(9) . . ?
O4 Cl1 O3 110.1(8) . . ?
O5 Cl1 O2 106.1(7) . . ?
O5 Cl1 O3 109.3(9) . . ?
O3 Cl1 O2 110.2(8) . . ?
O8 Cl2 O6 104.2(15) . . ?
O8 Cl2 O7 112.8(14) . . ?
O8 Cl2 O9 116.5(13) . . ?
O7 Cl2 O6 98.2(14) . . ?
O7 Cl2 O9 119.7(13) . . ?
O9 Cl2 O6 101.1(12) . . ?
Ni2 O61 Ba1 104.7(3) . . ?
C62 O61 Ba1 120.4(7) . . ?
C62 O61 Ni2 127.2(7) . . ?
Ni1 O31 Ba1 110.0(3) . . ?
C30 O31 Ba1 125.9(6) . . ?
C30 O31 Ni1 123.7(7) . . ?
C29 O51 Ba1 116.3(7) . . ?
C29 O51 C52 116.7(10) . . ?
C52 O51 Ba1 123.4(7) . . ?
C79 O101 Ba1 115.5(7) . . ?
C79 O101 C102 115.8(10) . . ?
C102 O101 Ba1 126.2(8) . . ?
Ni2 O81 Ba1 108.9(3) . . ?
C80 O81 Ba1 125.0(7) . . ?
C80 O81 Ni2 125.0(8) . . ?
C13 O41 Ba1 117.9(7) . . ?
C13 O41 C42 117.0(10) . . ?
C42 O41 Ba1 123.3(8) . . ?
Ni1 O11 Ba1 104.1(3) . . ?
C12 O11 Ba1 122.3(7) . . ?
C12 O11 Ni1 125.7(8) . . ?
C63 O91 Ba1 116.6(7) . . ?
C63 O91 C92 117.2(10) . . ?
C92 O91 Ba1 123.3(8) . . ?
C18 N19 Ni1 122.7(9) . . ?
C18 N19 C20 120.3(11) . . ?
C20 N19 Ni1 116.4(9) . . ?
C74 N73 Ni2 125.0(10) . . ?
C74 N73 C72 119.5(13) . . ?
C72 N73 Ni2 115.1(9) . . ?
C24 N23 Ni1 125.2(8) . . ?
C24 N23 C22 119.1(11) . . ?
C22 N23 Ni1 115.6(8) . . ?
Ba1 O1 H1A 109.0 . . ?
Ba1 O1 H1B 109.2 . . ?
H1A O1 H1B 104.5 . . ?
C68 N69 Ni2 125.0(10) . . ?
C68 N69 C70 119.4(12) . . ?
C70 N69 Ni2 115.1(9) . . ?
O31 C30 C25 124.1(10) . . ?
O31 C30 C29 117.4(10) . . ?
C25 C30 C29 118.5(11) . . ?
C66 C67 C62 118.8(13) . . ?
C66 C67 C68 120.9(13) . . ?
C68 C67 C62 120.1(12) . . ?
O61 C62 C67 123.2(11) . . ?
O61 C62 C63 118.4(11) . . ?
C63 C62 C67 118.3(12) . . ?
C30 C25 C24 119.0(11) . . ?
C26 C25 C30 120.4(11) . . ?
C26 C25 C24 120.4(12) . . ?
Cl1 O2 Ba1 156.6(7) . . ?
C67 C66 H66 119.9 . . ?
C65 C66 C67 120.2(13) . . ?
C65 C66 H66 119.9 . . ?
C18 C17 C12 119.6(12) . . ?
C16 C17 C12 120.0(14) . . ?
C16 C17 C18 120.3(13) . . ?
O91 C63 C62 114.9(11) . . ?
C64 C63 O91 124.6(13) . . ?
C64 C63 C62 120.5(13) . . ?
O41 C13 C12 116.0(11) . . ?
O41 C13 C14 123.4(13) . . ?
C14 C13 C12 120.5(13) . . ?
O11 C12 C17 124.5(12) . . ?
O11 C12 C13 116.8(11) . . ?
C13 C12 C17 118.5(12) . . ?
N19 C18 C17 129.6(12) . . ?
N19 C18 H18 115.2 . . ?
C17 C18 H18 115.2 . . ?
O51 C29 C30 115.1(11) . . ?
C28 C29 O51 124.6(11) . . ?
C28 C29 C30 120.3(12) . . ?
O51 C52 H52A 109.5 . . ?
O51 C52 H52B 109.5 . . ?
O51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.8(15) . . ?
C15 C14 H14 120.6 . . ?
C66 C65 H65 119.0 . . ?
C66 C65 C64 122.0(13) . . ?
C64 C65 H65 119.0 . . ?
C72 C71 C3 108.9(13) . . ?
C70 C71 C72 110.4(11) . . ?
C70 C71 C3 107.0(13) . . ?
C4 C71 C72 108.5(13) . . ?
C4 C71 C70 112.7(14) . . ?
C4 C71 C3 109.2(14) . . ?
C63 C64 C65 120.2(14) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 H64 119.9 . . ?
N69 C68 C67 127.5(13) . . ?
N69 C68 H68 116.3 . . ?
C67 C68 H68 116.3 . . ?
O101 C79 C80 113.9(11) . . ?
O101 C79 C78 127.2(12) . . ?
C78 C79 C80 118.9(13) . . ?
N73 C74 H74 117.0 . . ?
N73 C74 C75 126.0(15) . . ?
C75 C74 H74 117.0 . . ?
N23 C24 C25 126.1(12) . . ?
N23 C24 H24 117.0 . . ?
C25 C24 H24 117.0 . . ?
N23 C22 H22A 109.1 . . ?
N23 C22 H22B 109.1 . . ?
N23 C22 C21 112.4(10) . . ?
H22A C22 H22B 107.9 . . ?
C21 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
C29 C28 H28 119.5 . . ?
C29 C28 C27 121.0(12) . . ?
C27 C28 H28 119.5 . . ?
C25 C26 H26 119.2 . . ?
C25 C26 C27 121.5(13) . . ?
C27 C26 H26 119.2 . . ?
O81 C80 C79 118.3(11) . . ?
O81 C80 C75 123.4(11) . . ?
C75 C80 C79 118.2(12) . . ?
N19 C20 H20A 108.9 . . ?
N19 C20 H20B 108.9 . . ?
N19 C20 C21 113.5(11) . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 122.0(16) . . ?
C16 C15 H15 119.0 . . ?
C80 C75 C74 119.8(13) . . ?
C76 C75 C74 120.1(14) . . ?
C76 C75 C80 120.1(13) . . ?
N73 C72 C71 111.5(11) . . ?
N73 C72 H72A 109.3 . . ?
N73 C72 H72B 109.3 . . ?
C71 C72 H72A 109.3 . . ?
C71 C72 H72B 109.3 . . ?
H72A C72 H72B 108.0 . . ?
C28 C27 H27 120.9 . . ?
C26 C27 C28 118.2(12) . . ?
C26 C27 H27 120.9 . . ?
O41 C42 H42A 109.5 . . ?
O41 C42 H42B 109.5 . . ?
O41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O91 C92 H92A 109.5 . . ?
O91 C92 H92B 109.5 . . ?
O91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.0(15) . . ?
C15 C16 H16 120.0 . . ?
C79 C78 H78 119.3 . . ?
C77 C78 C79 121.3(13) . . ?
C77 C78 H78 119.3 . . ?
C20 C21 C22 110.0(10) . . ?
C2 C21 C22 107.6(12) . . ?
C2 C21 C20 111.0(14) . . ?
C1 C21 C22 109.1(13) . . ?
C1 C21 C20 106.4(12) . . ?
C1 C21 C2 112.7(14) . . ?
O101 C102 H10A 109.5 . . ?
O101 C102 H10B 109.5 . . ?
O101 C102 H10C 109.5 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
N69 C70 H70A 109.0 . . ?
N69 C70 H70B 109.0 . . ?
C71 C70 N69 112.8(12) . . ?
C71 C70 H70A 109.0 . . ?
C71 C70 H70B 109.0 . . ?
H70A C70 H70B 107.8 . . ?
C75 C76 H76 119.7 . . ?
C77 C76 C75 120.6(15) . . ?
C77 C76 H76 119.7 . . ?
C78 C77 H77 119.6 . . ?
C76 C77 C78 120.8(14) . . ?
C76 C77 H77 119.6 . . ?
C71 C4 H4A 109.5 . . ?
C71 C4 H4B 109.5 . . ?
C71 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C21 C2 H2A 109.5 . . ?
C21 C2 H2B 109.5 . . ?
C21 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C21 C1 H1C 109.5 . . ?
C21 C1 H1D 109.5 . . ?
C21 C1 H1E 109.5 . . ?
H1C C1 H1D 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
C71 C3 H3A 109.5 . . ?
C71 C3 H3B 109.5 . . ?
C71 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

