# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

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

data_ninalbip2
_database_code_depnum_ccdc_archive 'CCDC 2044064'
loop_
_audit_author_name
_audit_author_address
'Dhanraj Masram'
;Department of Chemistry University of Delhi,Delhi New Delhi
India
;
_audit_update_record             
;
2020-11-12 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_audit_creation_date             2020-05-29
_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         'C34 H30 N6 Ni O6, C H4 O, H2 O'
_chemical_formula_sum            'C35 H36 N6 Ni O8'
_chemical_formula_weight         727.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   9.9515(8)
_cell_length_b                   13.1974(6)
_cell_length_c                   14.5739(9)
_cell_angle_alpha                107.700(5)
_cell_angle_beta                 107.784(7)
_cell_angle_gamma                90.635(5)
_cell_volume                     1724.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.952
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            greenish
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.857
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25879
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.541
_diffrn_reflns_theta_min         3.703
_diffrn_ambient_temperature      ?
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_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                5830
_reflns_number_total             8265
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.073
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.0000(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         8265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0595
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          3.644
_refine_ls_shift/su_mean         0.082
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0841P)²+0.5089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1696
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H33a,H33b} of C33, {H21a,H21b} of C21
 At 1.5 times of:
  All C(H,H,H) groups, {H32a,H32b} of C32, All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O7(0.5) H7a(0.5) H7b(0.5) O9(0.5) H9a(0.5) H9b(0.5)
3.a Free rotating group:
 O7(H7a,H7b), O9(H9a,H9b)
3.b Secondary CH2 refined with riding coordinates:
 C33(H33a,H33b), C21(H21a,H21b)
3.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C26(H26), C1(H1), C17(H17), C4(H4), C10(H10), C2(H2), C7(H7),
 C3(H3), C28(H28), C29(H29), C9(H9), C18(H18), C8(H8)
3.d Idealised Me refined as rotating group:
 C20(H20a,H20b,H20c), C22(H22a,H22b,H22c), C35(H35a,H35b,H35c), C34(H34a,H34b,
 H34c)
3.e Idealised tetrahedral OH refined as rotating group:
 O8(H8a)
;
_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
Ni1 Ni 0.66399(4) 0.79691(3) 0.33593(3) 0.04030(15) Uani 1 1 d . . . . .
O4 O 0.5515(2) 0.66318(15) 0.21547(16) 0.0459(5) Uani 1 1 d . . . . .
O5 O 0.7599(2) 0.82440(15) 0.23870(16) 0.0468(5) Uani 1 1 d . . . . .
O2 O 0.5681(2) 0.74596(15) 0.42130(16) 0.0479(5) Uani 1 1 d . . . . .
O1 O 0.8250(2) 0.71062(15) 0.38150(16) 0.0452(5) Uani 1 1 d . . . . .
N2 N 0.7501(3) 0.93637(18) 0.45625(18) 0.0436(6) Uani 1 1 d . . . . .
N1 N 0.5149(3) 0.89774(18) 0.30115(19) 0.0440(6) Uani 1 1 d . . . . .
O6 O 0.8895(3) 0.7726(2) 0.1370(2) 0.0736(7) Uani 1 1 d . . . . .
N6 N 0.7646(3) 0.4560(2) 0.0536(2) 0.0572(7) Uani 1 1 d . . . . .
N3 N 0.7594(3) 0.4107(2) 0.3976(2) 0.0535(7) Uani 1 1 d . . . . .
N5 N 0.6129(3) 0.3090(2) 0.0331(2) 0.0585(7) Uani 1 1 d . . . . .
O3 O 0.4691(3) 0.6142(2) 0.4506(3) 0.0916(10) Uani 1 1 d . . . . .
N4 N 0.9660(3) 0.3630(2) 0.3613(2) 0.0596(7) Uani 1 1 d . . . . .
C16 C 0.7992(3) 0.6196(2) 0.3883(2) 0.0407(6) Uani 1 1 d . . . . .
C25 C 0.6192(3) 0.6024(2) 0.1649(2) 0.0414(6) Uani 1 1 d . . . . .
C12 C 0.6790(3) 0.5842(2) 0.4078(2) 0.0438(7) Uani 1 1 d . . . . .
C5 C 0.6657(3) 1.0166(2) 0.4605(2) 0.0451(7) Uani 1 1 d . . . . .
C24 C 0.7407(3) 0.6368(2) 0.1448(2) 0.0447(7) Uani 1 1 d . . . . .
C31 C 0.6489(4) 0.4160(2) 0.0705(2) 0.0501(7) Uani 1 1 d . . . . .
C15 C 0.8998(3) 0.5424(2) 0.3724(2) 0.0451(7) Uani 1 1 d . . . . .
C27 C 0.5744(3) 0.4878(2) 0.1246(2) 0.0446(7) Uani 1 1 d . . . . .
C23 C 0.8014(3) 0.7537(2) 0.1769(2) 0.0474(7) Uani 1 1 d . . . . .
C11 C 0.5630(3) 0.6528(2) 0.4278(2) 0.0479(7) Uani 1 1 d . . . . .
C6 C 0.5331(3) 0.9944(2) 0.3733(2) 0.0446(7) Uani 1 1 d . . . . .
C13 C 0.6665(4) 0.4822(3) 0.4128(3) 0.0519(8) Uani 1 1 d . . . . .
H13 H 0.588318 0.461165 0.427740 0.062 Uiso 1 1 calc R . . . .
C14 C 0.8779(3) 0.4384(2) 0.3766(2) 0.0487(7) Uani 1 1 d . . . . .
C26 C 0.8045(4) 0.5621(3) 0.0900(3) 0.0553(8) Uani 1 1 d . . . . .
H26 H 0.882209 0.586520 0.076673 0.066 Uiso 1 1 calc R . . . .
C1 C 0.8715(3) 0.9500(3) 0.5311(3) 0.0556(8) Uani 1 1 d . . . . .
H1 H 0.927965 0.894183 0.528883 0.067 Uiso 1 1 calc R . . . .
C17 C 1.0230(3) 0.5673(3) 0.3530(3) 0.0593(9) Uani 1 1 d . . . . .
H17 H 1.043021 0.634972 0.349846 0.071 Uiso 1 1 calc R . . . .
C4 C 0.7045(4) 1.1115(2) 0.5413(3) 0.0578(8) Uani 1 1 d . . . . .
H4 H 0.645477 1.165749 0.543929 0.069 Uiso 1 1 calc R . . . .
C10 C 0.4036(4) 0.8738(3) 0.2174(3) 0.0568(8) Uani 1 1 d . . . . .
H10 H 0.393242 0.807769 0.167631 0.068 Uiso 1 1 calc R . . . .
C30 C 0.5018(4) 0.2689(3) 0.0479(3) 0.0608(9) Uani 1 1 d . . . . .
C19 C 1.0823(4) 0.3891(3) 0.3434(3) 0.0677(10) Uani 1 1 d . . . . .
C2 C 0.9177(4) 1.0435(3) 0.6122(3) 0.0664(10) Uani 1 1 d . . . . .
H2 H 1.005179 1.051651 0.662359 0.080 Uiso 1 1 calc R . . . .
C7 C 0.4338(4) 1.0658(3) 0.3615(3) 0.0611(9) Uani 1 1 d . . . . .
H7 H 0.445631 1.131640 0.411919 0.073 Uiso 1 1 calc R . . . .
C3 C 0.8322(5) 1.1242(3) 0.6176(3) 0.0694(10) Uani 1 1 d . . . . .
H3 H 0.860140 1.187349 0.672450 0.083 Uiso 1 1 calc R . . . .
C28 C 0.4575(4) 0.4424(3) 0.1385(3) 0.0546(8) Uani 1 1 d . . . . .
H28 H 0.404904 0.485975 0.174079 0.065 Uiso 1 1 calc R . . . .
C29 C 0.4203(4) 0.3340(3) 0.0996(3) 0.0660(9) Uani 1 1 d . . . . .
H29 H 0.341482 0.303743 0.107576 0.079 Uiso 1 1 calc R . . . .
C9 C 0.3028(4) 0.9420(3) 0.2006(3) 0.0727(11) Uani 1 1 d . . . . .
H9 H 0.226244 0.923398 0.140500 0.087 Uiso 1 1 calc R . . . .
C33 C 0.8458(4) 0.3835(3) -0.0034(3) 0.0754(11) Uani 1 1 d . . . . .
H33A H 0.781406 0.323169 -0.054988 0.090 Uiso 1 1 calc R . . . .
H33B H 0.886778 0.421627 -0.037613 0.090 Uiso 1 1 calc R . . . .
C18 C 1.1143(4) 0.4914(3) 0.3386(3) 0.0733(11) Uani 1 1 d . . . . .
H18 H 1.196741 0.507290 0.325790 0.088 Uiso 1 1 calc R . . . .
C21 C 0.7311(5) 0.3007(3) 0.4000(3) 0.0713(11) Uani 1 1 d . . . . .
H21A H 0.673981 0.302336 0.443653 0.086 Uiso 1 1 calc R . . . .
H21B H 0.820317 0.274877 0.428133 0.086 Uiso 1 1 calc R . . . .
C8 C 0.3187(4) 1.0391(3) 0.2756(3) 0.0737(11) Uani 1 1 d . . . . .
H8 H 0.250772 1.086362 0.267541 0.088 Uiso 1 1 calc R . . . .
C20 C 1.1776(5) 0.3035(4) 0.3255(4) 0.0917(15) Uani 1 1 d . . . . .
H20A H 1.181398 0.262437 0.370226 0.137 Uiso 1 1 calc GR . . . .
H20B H 1.271401 0.335878 0.338635 0.137 Uiso 1 1 calc GR . . . .
H20C H 1.141293 0.257401 0.256082 0.137 Uiso 1 1 calc GR . . . .
C32 C 0.4651(7) 0.1495(3) 0.0057(4) 0.0853(15) Uani 1 1 d . . . . .
H32A H 0.415(7) 0.130(5) -0.053(5) 0.128 Uiso 1 1 d R . . . .
H32B H 0.526(7) 0.121(5) 0.026(5) 0.128 Uiso 1 1 d R . . . .
O8 O 0.9453(6) 0.9720(4) 0.1324(5) 0.1503(18) Uani 1 1 d . . . . .
H8A H 0.928684 0.915391 0.141384 0.225 Uiso 1 1 calc GR . . . .
C22 C 0.6542(6) 0.2257(3) 0.2943(4) 0.1020(16) Uani 1 1 d . . . . .
H22A H 0.644700 0.154022 0.296300 0.153 Uiso 1 1 calc GR . . . .
H22B H 0.707316 0.228447 0.249913 0.153 Uiso 1 1 calc GR . . . .
H22C H 0.561701 0.246973 0.269414 0.153 Uiso 1 1 calc GR . . . .
C35 C 0.8606(8) 1.0474(6) 0.1709(7) 0.170(4) Uani 1 1 d . . . . .
H35A H 0.920083 1.104038 0.228701 0.255 Uiso 1 1 calc GR . . . .
H35B H 0.794380 1.012985 0.191266 0.255 Uiso 1 1 calc GR . . . .
H35C H 0.809489 1.076424 0.119135 0.255 Uiso 1 1 calc GR . . . .
O7 O 0.7295(7) 0.3588(6) -0.2595(5) 0.0946(18) Uani 0.5 1 d . . P . .
H7A H 0.814827 0.351343 -0.229802 0.142 Uiso 0.5 1 d G . P . .
H7B H 0.687651 0.362384 -0.215936 0.142 Uiso 0.5 1 d G . P . .
O9 O 0.1229(14) 0.1113(13) 0.0813(9) 0.185(5) Uani 0.5 1 d . . P . .
H9A H 0.103393 0.045516 0.072694 0.277 Uiso 0.5 1 d G . P . .
H9B H 0.044569 0.137469 0.078252 0.277 Uiso 0.5 1 d G . P . .
H32C H 0.400(8) 0.131(5) 0.035(5) 0.15(3) Uiso 1 1 d . . . . .
C34 C 0.9578(9) 0.3445(6) 0.0623(6) 0.163(3) Uani 1 1 d . . . . .
H34A H 1.018077 0.309011 0.025252 0.245 Uiso 1 1 calc GR . . . .
H34B H 0.916964 0.294909 0.085627 0.245 Uiso 1 1 calc GR . . . .
H34C H 1.012742 0.403538 0.119763 0.245 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O4 2.079(2) . ?
Ni1 O5 2.045(2) . ?
Ni1 O2 2.032(2) . ?
Ni1 O1 2.0382(19) . ?
Ni1 N2 2.069(2) . ?
Ni1 N1 2.055(2) . ?
O4 C25 1.264(3) . ?
O5 C23 1.256(3) . ?
O2 C11 1.263(3) . ?
O1 C16 1.265(3) . ?
N2 C5 1.358(4) . ?
N2 C1 1.324(4) . ?
N1 C6 1.352(4) . ?
N1 C10 1.322(4) . ?
O6 C23 1.251(4) . ?
N6 C31 1.378(4) . ?
N6 C26 1.344(4) . ?
N6 C33 1.484(4) . ?
N3 C13 1.346(4) . ?
N3 C14 1.378(4) . ?
N3 C21 1.489(4) . ?
N5 C31 1.350(4) . ?
N5 C30 1.323(5) . ?
O3 C11 1.235(4) . ?
N4 C14 1.346(4) . ?
N4 C19 1.326(5) . ?
C16 C12 1.417(4) . ?
C16 C15 1.454(4) . ?
C25 C24 1.428(4) . ?
C25 C27 1.454(4) . ?
C12 C11 1.518(4) . ?
C12 C13 1.376(4) . ?
C5 C6 1.477(4) . ?
C5 C4 1.385(4) . ?
C24 C23 1.526(4) . ?
C24 C26 1.364(4) . ?
C31 C27 1.410(4) . ?
C15 C14 1.410(4) . ?
C15 C17 1.397(5) . ?
C27 C28 1.398(4) . ?
C6 C7 1.382(4) . ?
C1 C2 1.379(5) . ?
C17 C18 1.372(5) . ?
C4 C3 1.377(5) . ?
C10 C9 1.371(5) . ?
C30 C29 1.400(5) . ?
C30 C32 1.502(5) . ?
C19 C18 1.411(6) . ?
C19 C20 1.496(5) . ?
C2 C3 1.369(5) . ?
C7 C8 1.360(5) . ?
C28 C29 1.369(5) . ?
C9 C8 1.379(5) . ?
C33 C34 1.444(8) . ?
C21 C22 1.508(6) . ?
O8 C35 1.409(8) . ?

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
O5 Ni1 O4 86.46(8) . . ?
O5 Ni1 N2 97.65(9) . . ?
O5 Ni1 N1 91.22(9) . . ?
O2 Ni1 O4 86.39(8) . . ?
O2 Ni1 O5 171.42(7) . . ?
O2 Ni1 O1 87.03(8) . . ?
O2 Ni1 N2 90.00(9) . . ?
O2 Ni1 N1 94.08(9) . . ?
O1 Ni1 O4 91.31(8) . . ?
O1 Ni1 O5 88.40(8) . . ?
O1 Ni1 N2 95.13(9) . . ?
O1 Ni1 N1 174.06(9) . . ?
N2 Ni1 O4 172.45(8) . . ?
N1 Ni1 O4 94.58(9) . . ?
N1 Ni1 N2 79.05(10) . . ?
C25 O4 Ni1 118.31(18) . . ?
C23 O5 Ni1 125.14(19) . . ?
C11 O2 Ni1 126.06(19) . . ?
C16 O1 Ni1 120.87(18) . . ?
C5 N2 Ni1 114.8(2) . . ?
C1 N2 Ni1 126.1(2) . . ?
C1 N2 C5 118.8(3) . . ?
C6 N1 Ni1 115.3(2) . . ?
C10 N1 Ni1 125.4(2) . . ?
C10 N1 C6 119.2(3) . . ?
C31 N6 C33 121.0(3) . . ?
C26 N6 C31 119.3(3) . . ?
C26 N6 C33 119.7(3) . . ?
C13 N3 C14 119.9(3) . . ?
C13 N3 C21 119.9(3) . . ?
C14 N3 C21 120.2(3) . . ?
C30 N5 C31 118.5(3) . . ?
C19 N4 C14 117.9(3) . . ?
O1 C16 C12 126.0(3) . . ?
O1 C16 C15 117.6(3) . . ?
C12 C16 C15 116.3(3) . . ?
O4 C25 C24 125.0(3) . . ?
O4 C25 C27 119.0(3) . . ?
C24 C25 C27 116.0(3) . . ?
C16 C12 C11 124.4(3) . . ?
C13 C12 C16 118.9(3) . . ?
C13 C12 C11 116.6(3) . . ?
N2 C5 C6 114.9(2) . . ?
N2 C5 C4 121.2(3) . . ?
C4 C5 C6 123.9(3) . . ?
C25 C24 C23 124.2(3) . . ?
C26 C24 C25 118.7(3) . . ?
C26 C24 C23 117.0(3) . . ?
N6 C31 C27 119.0(3) . . ?
N5 C31 N6 117.4(3) . . ?
N5 C31 C27 123.5(3) . . ?
C14 C15 C16 121.4(3) . . ?
C17 C15 C16 122.0(3) . . ?
C17 C15 C14 116.6(3) . . ?
C31 C27 C25 121.4(3) . . ?
C28 C27 C25 122.3(3) . . ?
C28 C27 C31 116.3(3) . . ?
O5 C23 C24 119.7(3) . . ?
O6 C23 O5 124.0(3) . . ?
O6 C23 C24 116.3(3) . . ?
O2 C11 C12 118.7(3) . . ?
O3 C11 O2 123.6(3) . . ?
O3 C11 C12 117.7(3) . . ?
N1 C6 C5 115.2(2) . . ?
N1 C6 C7 120.4(3) . . ?
C7 C6 C5 124.3(3) . . ?
N3 C13 C12 124.6(3) . . ?
N3 C14 C15 118.8(3) . . ?
N4 C14 N3 117.1(3) . . ?
N4 C14 C15 124.2(3) . . ?
N6 C26 C24 125.5(3) . . ?
N2 C1 C2 122.7(3) . . ?
C18 C17 C15 119.6(3) . . ?
C3 C4 C5 118.8(3) . . ?
N1 C10 C9 123.0(3) . . ?
N5 C30 C29 122.1(3) . . ?
N5 C30 C32 117.1(4) . . ?
C29 C30 C32 120.9(4) . . ?
N4 C19 C18 122.2(3) . . ?
N4 C19 C20 116.8(4) . . ?
C18 C19 C20 121.0(4) . . ?
C3 C2 C1 118.7(4) . . ?
C8 C7 C6 119.5(3) . . ?
C2 C3 C4 119.7(3) . . ?
C29 C28 C27 120.1(3) . . ?
C28 C29 C30 119.6(4) . . ?
C10 C9 C8 117.8(4) . . ?
C34 C33 N6 112.2(4) . . ?
C17 C18 C19 119.5(4) . . ?
N3 C21 C22 110.6(3) . . ?
C7 C8 C9 120.0(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_nihydro8
_database_code_depnum_ccdc_archive 'CCDC 2044066'
loop_
_audit_author_name
_audit_author_address
'Dhanraj Masram'
;Department of Chemistry, University of Delhi
India
;
_audit_update_record             
;
2020-11-12 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_audit_creation_date             2020-05-29
_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         'C28 H20 N4 Ni O2, H2 O, C H4 O'
_chemical_formula_sum            'C29 H26 N4 Ni O4'
_chemical_formula_weight         553.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   8.0970(15)
_cell_length_b                   9.8370(14)
_cell_length_c                   15.489(2)
_cell_angle_alpha                98.035(11)
_cell_angle_beta                 95.492(14)
_cell_angle_gamma                93.658(14)
_cell_volume                     1212.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1704
_diffrn_reflns_av_unetI/netI     0.1282
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17832
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.891
_diffrn_reflns_theta_min         3.415
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_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                3559
_reflns_number_total             6103
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.300
_refine_diff_density_min         -1.232
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         6103
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.0946
_refine_ls_restrained_S_all      1.017
_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)+(0.1497P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2327
_refine_ls_wR_factor_ref         0.2876
_refine_special_details          ?
_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, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O3(H3a,H3b)
2.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C10(H10), C19(H19), C22(H22), C12(H12), C21(H21), C23(H23),
 C27(H27), C17(H17), C28(H28), C4(H4), C13(H13), C7(H7), C14(H14), C1(H1),
 C9(H9), C3(H3), C18(H18), C8(H8), C2(H2)
2.c Idealised Me refined as rotating group:
 C29(H29a,H29b,H29c)
2.d Idealised tetrahedral OH refined as rotating group:
 O4(H4a)
;
_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 0.60750(7) 0.39760(5) 0.72207(3) 0.0405(3) Uani 1 1 d . . . . .
O1 O 0.3732(4) 0.4642(3) 0.7186(2) 0.0456(8) Uani 1 1 d . . . . .
O2 O 0.8370(4) 0.3270(3) 0.7502(2) 0.0457(8) Uani 1 1 d . . . . .
N3 N 0.6203(5) 0.5036(4) 0.8474(2) 0.0401(9) Uani 1 1 d . . . . .
N2 N 0.7213(5) 0.5642(4) 0.6747(3) 0.0436(9) Uani 1 1 d . . . . .
N4 N 0.5354(5) 0.2085(4) 0.7585(2) 0.0411(9) Uani 1 1 d . . . . .
N1 N 0.5890(6) 0.3270(4) 0.5883(3) 0.0482(10) Uani 1 1 d . . . . .
O3 O 1.0799(5) 0.3263(5) 0.6412(2) 0.0666(11) Uani 1 1 d . . . . .
H3A H 1.172121 0.366539 0.665531 0.100 Uiso 1 1 d G . . . .
H3B H 1.015599 0.333111 0.681615 0.100 Uiso 1 1 d G . . . .
C16 C 0.4796(7) 0.5671(5) 0.8619(3) 0.0453(11) Uani 1 1 d . . . . .
C24 C 0.6529(7) 0.0346(5) 0.8384(3) 0.0514(13) Uani 1 1 d . . . . .
C25 C 0.6697(6) 0.1534(4) 0.7964(3) 0.0399(10) Uani 1 1 d . . . . .
C26 C 0.3873(7) 0.1448(6) 0.7562(4) 0.0533(13) Uani 1 1 d . . . . .
H26 H 0.296083 0.182026 0.729813 0.064 Uiso 1 1 calc R . . . .
C6 C 0.7550(7) 0.5355(5) 0.5906(3) 0.0486(12) Uani 1 1 d . . . . .
C20 C 0.8298(6) 0.2236(5) 0.7924(3) 0.0455(11) Uani 1 1 d . . . . .
C11 C 0.3480(6) 0.5421(5) 0.7905(3) 0.0468(11) Uani 1 1 d . . . . .
C15 C 0.4623(8) 0.6553(5) 0.9405(4) 0.0564(14) Uani 1 1 d . . . . .
C5 C 0.6740(7) 0.4083(5) 0.5413(3) 0.0494(12) Uani 1 1 d . . . . .
C10 C 0.7822(7) 0.6834(5) 0.7201(4) 0.0509(12) Uani 1 1 d . . . . .
H10 H 0.757861 0.703931 0.777701 0.061 Uiso 1 1 calc R . . . .
C19 C 0.7469(7) 0.5277(5) 0.9089(3) 0.0508(12) Uani 1 1 d . . . . .
H19 H 0.843995 0.485029 0.899081 0.061 Uiso 1 1 calc R . . . .
C22 C 0.9473(8) 0.0603(6) 0.8815(4) 0.0611(15) Uani 1 1 d . . . . .
H22 H 1.041023 0.030816 0.910814 0.073 Uiso 1 1 calc R . . . .
C12 C 0.2022(7) 0.6042(6) 0.8048(4) 0.0618(15) Uani 1 1 d . . . . .
H12 H 0.113421 0.589203 0.760912 0.074 Uiso 1 1 calc R . . . .
C21 C 0.9632(7) 0.1731(6) 0.8371(3) 0.0536(13) Uani 1 1 d . . . . .
H21 H 1.068620 0.216867 0.837583 0.064 Uiso 1 1 calc R . . . .
C23 C 0.7957(8) -0.0075(6) 0.8823(4) 0.0613(15) Uani 1 1 d . . . . .
H23 H 0.786821 -0.082671 0.912452 0.074 Uiso 1 1 calc R . . . .
C27 C 0.3614(8) 0.0244(6) 0.7914(4) 0.0633(16) Uani 1 1 d . . . . .
H27 H 0.255091 -0.019686 0.786474 0.076 Uiso 1 1 calc R . . . .
C17 C 0.6020(9) 0.6756(6) 1.0038(4) 0.0657(17) Uani 1 1 d . . . . .
H17 H 0.597616 0.731863 1.056873 0.079 Uiso 1 1 calc R . . . .
C28 C 0.4916(8) -0.0291(5) 0.8333(4) 0.0633(15) Uani 1 1 d . . . . .
H28 H 0.473748 -0.108302 0.858679 0.076 Uiso 1 1 calc R . . . .
C4 C 0.6738(9) 0.3724(7) 0.4521(4) 0.0673(17) Uani 1 1 d . . . . .
H4 H 0.732149 0.428893 0.420124 0.081 Uiso 1 1 calc R . . . .
C13 C 0.1849(9) 0.6894(6) 0.8839(5) 0.0691(18) Uani 1 1 d . . . . .
H13 H 0.084918 0.728836 0.891342 0.083 Uiso 1 1 calc R . . . .
C7 C 0.8583(8) 0.6279(6) 0.5551(4) 0.0632(15) Uani 1 1 d . . . . .
H7 H 0.884370 0.606620 0.497826 0.076 Uiso 1 1 calc R . . . .
C14 C 0.3102(9) 0.7146(6) 0.9489(4) 0.0671(17) Uani 1 1 d . . . . .
H14 H 0.296094 0.772185 1.000175 0.081 Uiso 1 1 calc R . . . .
C1 C 0.5048(8) 0.2140(6) 0.5471(4) 0.0633(15) Uani 1 1 d . . . . .
H1 H 0.446020 0.158613 0.579557 0.076 Uiso 1 1 calc R . . . .
C9 C 0.8792(8) 0.7784(6) 0.6870(4) 0.0639(16) Uani 1 1 d . . . . .
H9 H 0.916187 0.862152 0.721204 0.077 Uiso 1 1 calc R . . . .
C3 C 0.5878(10) 0.2542(7) 0.4109(4) 0.076(2) Uani 1 1 d . . . . .
H3 H 0.589477 0.228468 0.350911 0.091 Uiso 1 1 calc R . . . .
C18 C 0.7427(9) 0.6135(6) 0.9876(3) 0.0637(16) Uani 1 1 d . . . . .
H18 H 0.835687 0.628252 1.028863 0.076 Uiso 1 1 calc R . . . .
C8 C 0.9209(9) 0.7498(7) 0.6048(5) 0.0737(18) Uani 1 1 d . . . . .
H8 H 0.990642 0.811567 0.582121 0.088 Uiso 1 1 calc R . . . .
C2 C 0.4997(9) 0.1737(7) 0.4573(4) 0.0729(19) Uani 1 1 d . . . . .
H2 H 0.437708 0.093967 0.429745 0.087 Uiso 1 1 calc R . . . .
C29 C 0.8624(16) 0.0651(12) 0.5662(11) 0.174(6) Uani 1 1 d . . . . .
H29A H 0.821669 0.015406 0.509546 0.262 Uiso 1 1 calc GR . . . .
H29B H 0.834084 0.158801 0.569392 0.262 Uiso 1 1 calc GR . . . .
H29C H 0.812723 0.022928 0.610743 0.262 Uiso 1 1 calc GR . . . .
O4 O 1.0493(17) 0.0620(9) 0.5802(9) 0.226(5) Uani 1 1 d . . . . .
H4A H 1.090713 0.137802 0.604123 0.339 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 O1 2.045(3) . ?
Ni01 O2 2.054(3) . ?
Ni01 N3 2.061(4) . ?
Ni01 N2 2.085(4) . ?
Ni01 N4 2.083(4) . ?
Ni01 N1 2.079(4) . ?
O1 C11 1.302(6) . ?
O2 C20 1.285(6) . ?
N3 C16 1.356(6) . ?
N3 C19 1.317(6) . ?
N2 C6 1.352(6) . ?
N2 C10 1.320(6) . ?
N4 C25 1.365(6) . ?
N4 C26 1.312(6) . ?
N1 C5 1.354(7) . ?
N1 C1 1.315(7) . ?
C16 C11 1.443(7) . ?
C16 C15 1.417(7) . ?
C24 C25 1.420(7) . ?
C24 C23 1.400(8) . ?
C24 C28 1.402(8) . ?
C25 C20 1.441(7) . ?
C26 C27 1.384(8) . ?
C6 C5 1.453(8) . ?
C6 C7 1.400(7) . ?
C20 C21 1.384(7) . ?
C11 C12 1.385(7) . ?
C15 C17 1.408(9) . ?
C15 C14 1.405(9) . ?
C5 C4 1.377(7) . ?
C10 C9 1.367(7) . ?
C19 C18 1.386(7) . ?
C22 C21 1.391(8) . ?
C22 C23 1.361(9) . ?
C12 C13 1.409(9) . ?
C27 C28 1.359(8) . ?
C17 C18 1.355(9) . ?
C4 C3 1.360(10) . ?
C13 C14 1.344(10) . ?
C7 C8 1.370(9) . ?
C1 C2 1.388(8) . ?
C9 C8 1.346(9) . ?
C3 C2 1.355(10) . ?
C29 O4 1.511(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni01 O2 168.96(13) . . ?
O1 Ni01 N3 80.61(14) . . ?
O1 Ni01 N2 97.05(15) . . ?
O1 Ni01 N4 94.16(15) . . ?
O1 Ni01 N1 94.45(15) . . ?
O2 Ni01 N3 90.41(14) . . ?
O2 Ni01 N2 89.72(14) . . ?
O2 Ni01 N4 80.04(14) . . ?
O2 Ni01 N1 95.46(15) . . ?
N3 Ni01 N2 92.57(15) . . ?
N3 Ni01 N4 94.40(15) . . ?
N3 Ni01 N1 169.13(16) . . ?
N4 Ni01 N2 167.64(15) . . ?
N1 Ni01 N2 78.35(16) . . ?
N1 Ni01 N4 95.62(16) . . ?
C11 O1 Ni01 112.9(3) . . ?
C20 O2 Ni01 112.6(3) . . ?
C16 N3 Ni01 112.0(3) . . ?
C19 N3 Ni01 129.6(4) . . ?
C19 N3 C16 118.0(4) . . ?
C6 N2 Ni01 113.8(3) . . ?
C10 N2 Ni01 127.4(3) . . ?
C10 N2 C6 118.1(5) . . ?
C25 N4 Ni01 110.2(3) . . ?
C26 N4 Ni01 130.7(4) . . ?
C26 N4 C25 118.8(4) . . ?
C5 N1 Ni01 114.7(3) . . ?
C1 N1 Ni01 126.5(4) . . ?
C1 N1 C5 118.8(5) . . ?
N3 C16 C11 115.5(4) . . ?
N3 C16 C15 123.0(5) . . ?
C15 C16 C11 121.5(5) . . ?
C23 C24 C25 118.2(5) . . ?
C23 C24 C28 125.6(5) . . ?
C28 C24 C25 116.2(5) . . ?
N4 C25 C24 122.1(5) . . ?
N4 C25 C20 116.2(4) . . ?
C24 C25 C20 121.7(5) . . ?
N4 C26 C27 122.6(6) . . ?
N2 C6 C5 116.0(4) . . ?
N2 C6 C7 120.1(5) . . ?
C7 C6 C5 123.9(5) . . ?
O2 C20 C25 118.6(4) . . ?
O2 C20 C21 125.9(5) . . ?
C21 C20 C25 115.5(5) . . ?
O1 C11 C16 118.8(4) . . ?
O1 C11 C12 124.9(5) . . ?
C12 C11 C16 116.3(5) . . ?
C17 C15 C16 116.0(5) . . ?
C14 C15 C16 118.2(6) . . ?
C14 C15 C17 125.8(5) . . ?
N1 C5 C6 115.4(4) . . ?
N1 C5 C4 120.6(5) . . ?
C4 C5 C6 123.9(5) . . ?
N2 C10 C9 123.6(5) . . ?
N3 C19 C18 123.3(5) . . ?
C23 C22 C21 120.6(5) . . ?
C11 C12 C13 121.7(6) . . ?
C20 C21 C22 123.2(6) . . ?
C22 C23 C24 120.7(6) . . ?
C28 C27 C26 119.8(6) . . ?
C18 C17 C15 120.3(5) . . ?
C27 C28 C24 120.3(5) . . ?
C3 C4 C5 119.7(6) . . ?
C14 C13 C12 121.2(6) . . ?
C8 C7 C6 120.0(6) . . ?
C13 C14 C15 121.0(5) . . ?
N1 C1 C2 122.9(6) . . ?
C8 C9 C10 119.5(6) . . ?
C2 C3 C4 120.0(6) . . ?
C17 C18 C19 119.4(6) . . ?
C9 C8 C7 118.6(6) . . ?
C3 C2 C1 118.0(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_gyan
_database_code_depnum_ccdc_archive 'CCDC 2044065'
loop_
_audit_author_name
_audit_author_address
'Dhanraj Masram'
;Department of Chemistry, University of Delhi
India
;
_audit_update_record             
;
2020-11-12 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_audit_creation_date             2020-05-29
_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         'C36 H30 N6 Ni O6, 4(H2 O), C O'
_chemical_formula_sum            'C37 H38 N6 Ni O11'
_chemical_formula_weight         801.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   14.3041(18)
_cell_length_b                   25.146(2)
_cell_length_c                   11.4595(15)
_cell_angle_alpha                90
_cell_angle_beta                 111.123(14)
_cell_angle_gamma                90
_cell_volume                     3844.8(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1723
_diffrn_reflns_av_unetI/netI     0.0875
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28234
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.613
_diffrn_reflns_theta_min         3.375
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_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                3382
_reflns_number_total             4896
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.272
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.0000(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4896
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0769
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          1.526
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1292P)²+0.1207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.2285
_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 Free rotating group:
 O4(H4a,H4b), O5(H5a,H5b)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17a,H17b)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C13(H13), C14(H14), C1(H1), C3(H3), C2(H2), C6(H6)
2.d Idealised Me refined as rotating group:
 C16(H16a,H16b,H16c), C18(H18a,H18b,H18c)
;
_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
Ni1 Ni 0.500000 0.62223(2) 0.750000 0.0370(2) Uani 1 2 d S T P . .
O1 O 0.57879(15) 0.67890(8) 0.87378(18) 0.0395(5) Uani 1 1 d . . . . .
O2 O 0.60853(17) 0.62753(7) 0.6760(2) 0.0448(5) Uani 1 1 d . . . . .
O3 O 0.67030(17) 0.67591(8) 0.5607(2) 0.0467(5) Uani 1 1 d . . . . .
N3 N 0.68333(18) 0.81204(9) 0.7557(2) 0.0388(5) Uani 1 1 d . . . . .
N2 N 0.67389(19) 0.86077(10) 0.9218(2) 0.0408(6) Uani 1 1 d . . . . .
O4 O 0.8707(2) 0.66345(12) 0.6078(3) 0.0672(7) Uani 1 1 d . . . . .
H4A H 0.887207 0.694598 0.636451 0.101 Uiso 1 1 d G . . . .
H4B H 0.808290 0.661544 0.594100 0.101 Uiso 1 1 d G . . . .
N1 N 0.43693(18) 0.55930(9) 0.6326(2) 0.0413(6) Uani 1 1 d . . . . .
O5 O 0.5965(2) 0.72965(13) 0.3346(3) 0.0753(8) Uani 1 1 d . . . . .
H5A H 0.610517 0.716989 0.407639 0.113 Uiso 1 1 d G . . . .
H5B H 0.533681 0.735317 0.308749 0.113 Uiso 1 1 d G . . . .
C10 C 0.61357(19) 0.71852(10) 0.8346(3) 0.0334(6) Uani 1 1 d . . . . .
C8 C 0.6402(2) 0.71947(10) 0.7264(3) 0.0358(6) Uani 1 1 d . . . . .
C12 C 0.6610(2) 0.81372(10) 0.8632(2) 0.0340(6) Uani 1 1 d . . . . .
C9 C 0.6724(2) 0.76600(10) 0.6930(3) 0.0364(6) Uani 1 1 d . . . . .
H9 H 0.688112 0.765848 0.621009 0.044 Uiso 1 1 calc R . . . .
C11 C 0.6273(2) 0.76789(11) 0.9037(2) 0.0349(6) Uani 1 1 d . . . . .
C7 C 0.6377(2) 0.67118(11) 0.6474(3) 0.0369(6) Uani 1 1 d . . . . .
C13 C 0.6051(2) 0.77236(12) 1.0122(3) 0.0411(7) Uani 1 1 d . . . . .
H13 H 0.581604 0.743044 1.042853 0.049 Uiso 1 1 calc R . . . .
C15 C 0.6531(2) 0.86359(12) 1.0254(3) 0.0412(7) Uani 1 1 d . . . . .
C14 C 0.6181(2) 0.81995(12) 1.0733(3) 0.0437(7) Uani 1 1 d . . . . .
H14 H 0.603850 0.823313 1.145931 0.052 Uiso 1 1 calc R . . . .
C5 C 0.4662(2) 0.51131(11) 0.6861(3) 0.0433(7) Uani 1 1 d . . . . .
C1 C 0.3775(2) 0.56092(13) 0.5135(3) 0.0504(8) Uani 1 1 d . . . . .
H1 H 0.358101 0.593844 0.475451 0.060 Uiso 1 1 calc R . . . .
C17 C 0.7156(3) 0.86071(12) 0.7081(3) 0.0522(8) Uani 1 1 d . . . . .
H17A H 0.745633 0.850645 0.647743 0.063 Uiso 1 1 calc R . . . .
H17B H 0.766580 0.878507 0.777011 0.063 Uiso 1 1 calc R . . . .
C16 C 0.6681(3) 0.91642(14) 1.0905(3) 0.0553(9) Uani 1 1 d . . . . .
H16A H 0.731824 0.916807 1.157948 0.083 Uiso 1 1 calc GR . . . .
H16B H 0.615708 0.922117 1.123023 0.083 Uiso 1 1 calc GR . . . .
H16C H 0.666231 0.944147 1.032096 0.083 Uiso 1 1 calc GR . . . .
C4 C 0.4340(3) 0.46336(12) 0.6236(4) 0.0569(9) Uani 1 1 d . . . . .
C3 C 0.3703(3) 0.46691(15) 0.4972(4) 0.0679(12) Uani 1 1 d . . . . .
H3 H 0.346974 0.436129 0.450787 0.081 Uiso 1 1 calc R . . . .
C2 C 0.3429(3) 0.51515(16) 0.4434(4) 0.0623(10) Uani 1 1 d . . . . .
H2 H 0.301222 0.517636 0.359827 0.075 Uiso 1 1 calc R . . . .
C6 C 0.4678(3) 0.41511(13) 0.6900(5) 0.0759(14) Uani 1 1 d . . . . .
H6 H 0.445073 0.382873 0.650059 0.091 Uiso 1 1 calc R . . . .
C18 C 0.6311(4) 0.89905(15) 0.6472(4) 0.0717(12) Uani 1 1 d . . . . .
H18A H 0.581401 0.882148 0.576967 0.108 Uiso 1 1 calc GR . . . .
H18B H 0.656670 0.929868 0.619155 0.108 Uiso 1 1 calc GR . . . .
H18C H 0.601496 0.909576 0.706608 0.108 Uiso 1 1 calc GR . . . .
O6 O 0.500000 0.91211(15) 1.250000 0.0771(12) Uani 1 2 d S T P . .
C19 C 0.500000 0.9666(3) 1.250000 0.241(10) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 2.0396(19) . ?
Ni1 O1 2.0397(19) 2_656 ?
Ni1 O2 2.024(2) 2_656 ?
Ni1 O2 2.024(2) . ?
Ni1 N1 2.062(2) . ?
Ni1 N1 2.062(2) 2_656 ?
O1 C10 1.266(3) . ?
O2 C7 1.259(3) . ?
O3 C7 1.245(4) . ?
N3 C12 1.380(3) . ?
N3 C9 1.342(3) . ?
N3 C17 1.480(4) . ?
N2 C12 1.340(3) . ?
N2 C15 1.326(4) . ?
N1 C5 1.350(4) . ?
N1 C1 1.323(4) . ?
C10 C8 1.422(4) . ?
C10 C11 1.448(4) . ?
C8 C9 1.362(4) . ?
C8 C7 1.507(4) . ?
C12 C11 1.392(4) . ?
C11 C13 1.394(4) . ?
C13 C14 1.365(4) . ?
C15 C14 1.397(5) . ?
C15 C16 1.501(4) . ?
C5 C5 1.435(7) 2_656 ?
C5 C4 1.393(4) . ?
C1 C2 1.389(5) . ?
C17 C18 1.506(6) . ?
C4 C3 1.409(6) . ?
C4 C6 1.421(5) . ?
C3 C2 1.353(6) . ?
C6 C6 1.352(10) 2_656 ?
O6 C19 1.370(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 O1 91.37(11) . 2_656 ?
O1 Ni1 N1 172.69(8) . . ?
O1 Ni1 N1 94.59(10) 2_656 . ?
O1 Ni1 N1 172.69(8) 2_656 2_656 ?
O1 Ni1 N1 94.59(9) . 2_656 ?
O2 Ni1 O1 86.01(8) 2_656 2_656 ?
O2 Ni1 O1 88.71(8) 2_656 . ?
O2 Ni1 O1 86.01(8) . . ?
O2 Ni1 O1 88.71(8) . 2_656 ?
O2 Ni1 O2 172.45(10) 2_656 . ?
O2 Ni1 N1 89.90(9) 2_656 2_656 ?
O2 Ni1 N1 95.90(9) . 2_656 ?
O2 Ni1 N1 89.90(9) . . ?
O2 Ni1 N1 95.90(9) 2_656 . ?
N1 Ni1 N1 79.79(14) 2_656 . ?
C10 O1 Ni1 119.49(17) . . ?
C7 O2 Ni1 122.88(18) . . ?
C12 N3 C17 120.5(2) . . ?
C9 N3 C12 119.0(2) . . ?
C9 N3 C17 120.5(2) . . ?
C15 N2 C12 117.5(2) . . ?
C5 N1 Ni1 113.47(19) . . ?
C1 N1 Ni1 128.1(2) . . ?
C1 N1 C5 118.3(2) . . ?
O1 C10 C8 125.8(2) . . ?
O1 C10 C11 118.3(2) . . ?
C8 C10 C11 115.9(2) . . ?
C10 C8 C7 123.7(2) . . ?
C9 C8 C10 118.9(2) . . ?
C9 C8 C7 117.4(2) . . ?
N3 C12 C11 119.5(2) . . ?
N2 C12 N3 116.1(2) . . ?
N2 C12 C11 124.4(2) . . ?
N3 C9 C8 125.2(3) . . ?
C12 C11 C10 121.5(2) . . ?
C12 C11 C13 116.7(2) . . ?
C13 C11 C10 121.8(2) . . ?
O2 C7 C8 118.9(3) . . ?
O3 C7 O2 123.0(2) . . ?
O3 C7 C8 117.9(2) . . ?
C14 C13 C11 119.7(3) . . ?
N2 C15 C14 122.5(3) . . ?
N2 C15 C16 117.0(3) . . ?
C14 C15 C16 120.5(3) . . ?
C13 C14 C15 119.3(3) . . ?
N1 C5 C5 116.63(16) . 2_656 ?
N1 C5 C4 123.3(3) . . ?
C4 C5 C5 120.1(2) . 2_656 ?
N1 C1 C2 122.2(3) . . ?
N3 C17 C18 113.3(3) . . ?
C5 C4 C3 116.4(3) . . ?
C5 C4 C6 118.5(3) . . ?
C3 C4 C6 125.0(3) . . ?
C2 C3 C4 119.9(3) . . ?
C3 C2 C1 119.7(4) . . ?
C6 C6 C4 121.4(2) 2_656 . ?


_olex2_submission_special_instructions 'No special instructions were received'
