# 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 2023

####################################################################### 
# 
# 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 2240212'
loop_
_audit_author_name
_audit_author_address
'Somali Mukherjee'
;Scottish Church College
India
;
_audit_update_record             
;
2023-06-25 deposited with the CCDC.	2023-09-06 downloaded from the CCDC.
;
_audit_creation_date             2023-06-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H22 N2 Ni O3, H2 O'
_chemical_formula_sum            'C19 H24 N2 Ni O4'
_chemical_formula_weight         403.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Ni Ni 0.3393 1.1124 '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 2/c'
_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                   25.3032(11)
_cell_length_b                   10.1898(4)
_cell_length_c                   14.2632(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.766(2)
_cell_angle_gamma                90
_cell_volume                     3651.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3854
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.521
_cell_measurement_theta_min      2.7414
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.780
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'deep brown'
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1696.0
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            62455
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.167
_diffrn_reflns_theta_min         2.157
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       'Omega scan'
_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                3728
_reflns_number_total             3962
_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 APEX II'
_computing_data_collection       'BRUKER APEX II'
_computing_data_reduction        ;SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3962
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0251
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0333P)²+3.9142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0681
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C13-H13
 0.99 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 N2(H2)
3.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11)
3.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_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 0.75536(2) 0.39221(2) 0.64066(2) 0.01745(7) Uani 1 1 d . . . . .
O1 O 0.68954(4) 0.46953(10) 0.61285(7) 0.0240(2) Uani 1 1 d . . . . .
O2 O 0.78349(4) 0.56154(10) 0.66398(7) 0.0234(2) Uani 1 1 d . . . . .
O3 O 0.79953(5) 0.58276(11) 0.51454(8) 0.0332(3) Uani 1 1 d . . . . .
N1 N 0.72897(4) 0.22414(11) 0.62819(7) 0.0181(2) Uani 1 1 d . . . . .
N2 N 0.82311(4) 0.30983(11) 0.67616(8) 0.0210(2) Uani 1 1 d . . . . .
H2 H 0.823314 0.285893 0.744194 0.025 Uiso 1 1 calc R U . . .
C1 C 0.64294(6) 0.41249(14) 0.60758(10) 0.0222(3) Uani 1 1 d . . . . .
C2 C 0.59733(6) 0.49755(16) 0.59620(11) 0.0294(3) Uani 1 1 d . . . . .
H2A H 0.602248 0.589192 0.588550 0.035 Uiso 1 1 calc R U . . .
C3 C 0.54751(6) 0.44934(18) 0.59618(11) 0.0340(3) Uani 1 1 d . . . . .
H3 H 0.518287 0.508497 0.591046 0.041 Uiso 1 1 calc R U . . .
C4 C 0.53769(6) 0.31267(19) 0.60364(12) 0.0351(4) Uani 1 1 d . . . . .
C5 C 0.48517(7) 0.2644(2) 0.60299(17) 0.0536(6) Uani 1 1 d . . . . .
H5 H 0.456224 0.324194 0.599870 0.064 Uiso 1 1 calc R U . . .
C6 C 0.47566(8) 0.1322(3) 0.6068(2) 0.0673(7) Uani 1 1 d . . . . .
H6 H 0.440357 0.100482 0.606843 0.081 Uiso 1 1 calc R U . . .
C7 C 0.51825(8) 0.0444(2) 0.61064(19) 0.0603(6) Uani 1 1 d . . . . .
H7 H 0.511488 -0.047274 0.612074 0.072 Uiso 1 1 calc R U . . .
C8 C 0.56979(7) 0.08799(19) 0.61237(15) 0.0418(4) Uani 1 1 d . . . . .
H8 H 0.598018 0.026112 0.615363 0.050 Uiso 1 1 calc R U . . .
C9 C 0.58139(6) 0.22374(17) 0.60977(11) 0.0292(3) Uani 1 1 d . . . . .
C10 C 0.63496(5) 0.27612(14) 0.61262(9) 0.0221(3) Uani 1 1 d . . . . .
C11 C 0.67947(5) 0.18868(14) 0.61988(9) 0.0205(3) Uani 1 1 d . . . . .
H11 H 0.672145 0.097215 0.618488 0.025 Uiso 1 1 calc R U . . .
C12 C 0.76969(6) 0.11928(13) 0.63756(10) 0.0208(3) Uani 1 1 d . . . . .
H12A H 0.760761 0.050815 0.589029 0.025 Uiso 1 1 calc R U . . .
H12B H 0.771491 0.077913 0.700663 0.025 Uiso 1 1 calc R U . . .
C13 C 0.82225(5) 0.18242(14) 0.62457(10) 0.0217(3) Uani 1 1 d D . . . .
C14 C 0.86997(6) 0.09558(14) 0.65765(11) 0.0240(3) Uani 1 1 d . . . . .
H14A H 0.869809 0.018038 0.615798 0.029 Uiso 1 1 calc R U . . .
H14B H 0.866823 0.063967 0.722393 0.029 Uiso 1 1 calc R U . . .
C15 C 0.92260(6) 0.16902(17) 0.65714(12) 0.0316(3) Uani 1 1 d . . . . .
H15A H 0.952077 0.114232 0.687567 0.038 Uiso 1 1 calc R U . . .
H15B H 0.929224 0.185685 0.591153 0.038 Uiso 1 1 calc R U . . .
C16 C 0.92129(6) 0.29850(16) 0.70941(12) 0.0317(3) Uani 1 1 d . . . . .
H16A H 0.954443 0.347786 0.703398 0.038 Uiso 1 1 calc R U . . .
H16B H 0.919677 0.281127 0.777302 0.038 Uiso 1 1 calc R U . . .
C17 C 0.87358(6) 0.38143(14) 0.67078(12) 0.0265(3) Uani 1 1 d . . . . .
H17A H 0.873388 0.463843 0.707494 0.032 Uiso 1 1 calc R U . . .
H17B H 0.876607 0.404735 0.604237 0.032 Uiso 1 1 calc R U . . .
C18 C 0.79972(6) 0.62602(13) 0.59580(10) 0.0227(3) Uani 1 1 d . . . . .
C19 C 0.82041(7) 0.76224(15) 0.62118(12) 0.0319(3) Uani 1 1 d . . . . .
H19A H 0.855877 0.755867 0.656797 0.048 Uiso 1 1 calc R U . . .
H19B H 0.796205 0.806276 0.659860 0.048 Uiso 1 1 calc R U . . .
H19C H 0.822546 0.812844 0.563319 0.048 Uiso 1 1 calc R U . . .
H13 H 0.8230(7) 0.2090(17) 0.5571(10) 0.025(4) Uiso 1 1 d D . . . .
O100 O 0.82221(5) 0.74471(13) 0.37274(8) 0.0340(3) Uani 1 1 d . . . . .
H10A H 0.8127(11) 0.814(3) 0.3817(18) 0.062(8) Uiso 1 1 d . . . . .
H10B H 0.8157(10) 0.697(3) 0.4138(18) 0.057(7) Uiso 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
Ni1 O1 1.8429(10) . ?
Ni1 O2 1.8812(10) . ?
Ni1 N1 1.8391(11) . ?
Ni1 N2 1.9222(12) . ?
O1 C1 1.3089(17) . ?
O2 C18 1.2806(18) . ?
O3 C18 1.2395(18) . ?
N1 C11 1.2955(17) . ?
N1 C12 1.4795(17) . ?
N2 H2 1.0000 . ?
N2 C13 1.4912(17) . ?
N2 C17 1.4807(17) . ?
C1 C2 1.437(2) . ?
C1 C10 1.407(2) . ?
C2 H2A 0.9500 . ?
C2 C3 1.353(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.421(3) . ?
C4 C5 1.416(2) . ?
C4 C9 1.424(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.370(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.397(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.375(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.415(2) . ?
C9 C10 1.453(2) . ?
C10 C11 1.4303(19) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.5083(19) . ?
C13 C14 1.5262(19) . ?
C13 H13 1.002(13) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.528(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.518(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.523(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.5123(19) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O100 H10A 0.76(3) . ?
O100 H10B 0.79(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 O2 87.67(4) . . ?
O1 Ni1 N2 177.03(5) . . ?
O2 Ni1 N2 92.69(5) . . ?
N1 Ni1 O1 93.94(5) . . ?
N1 Ni1 O2 175.36(5) . . ?
N1 Ni1 N2 85.48(5) . . ?
C1 O1 Ni1 127.42(9) . . ?
C18 O2 Ni1 119.00(9) . . ?
C11 N1 Ni1 127.21(10) . . ?
C11 N1 C12 117.54(11) . . ?
C12 N1 Ni1 115.00(8) . . ?
Ni1 N2 H2 105.3 . . ?
C13 N2 Ni1 106.83(8) . . ?
C13 N2 H2 105.3 . . ?
C17 N2 Ni1 121.27(9) . . ?
C17 N2 H2 105.3 . . ?
C17 N2 C13 111.46(11) . . ?
O1 C1 C2 116.40(13) . . ?
O1 C1 C10 124.70(13) . . ?
C10 C1 C2 118.89(13) . . ?
C1 C2 H2A 119.4 . . ?
C3 C2 C1 121.12(15) . . ?
C3 C2 H2A 119.4 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.80(15) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C9 119.13(14) . . ?
C5 C4 C3 120.83(16) . . ?
C5 C4 C9 120.03(18) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.7(2) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.53(18) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.3(2) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 120.97(18) . . ?
C9 C8 H8 119.5 . . ?
C4 C9 C10 118.88(15) . . ?
C8 C9 C4 117.47(15) . . ?
C8 C9 C10 123.64(15) . . ?
C1 C10 C9 120.03(13) . . ?
C1 C10 C11 120.15(12) . . ?
C11 C10 C9 119.82(13) . . ?
N1 C11 C10 125.27(13) . . ?
N1 C11 H11 117.4 . . ?
C10 C11 H11 117.4 . . ?
N1 C12 H12A 110.3 . . ?
N1 C12 H12B 110.3 . . ?
N1 C12 C13 107.19(11) . . ?
H12A C12 H12B 108.5 . . ?
C13 C12 H12A 110.3 . . ?
C13 C12 H12B 110.3 . . ?
N2 C13 C12 105.82(11) . . ?
N2 C13 C14 112.78(11) . . ?
N2 C13 H13 103.7(10) . . ?
C12 C13 C14 113.05(12) . . ?
C12 C13 H13 110.5(10) . . ?
C14 C13 H13 110.5(10) . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
C13 C14 C15 111.88(12) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 C14 110.73(12) . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C15 C16 C17 111.53(13) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
N2 C17 C16 111.08(12) . . ?
N2 C17 H17A 109.4 . . ?
N2 C17 H17B 109.4 . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
O2 C18 C19 114.97(13) . . ?
O3 C18 O2 124.15(13) . . ?
O3 C18 C19 120.88(13) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H10A O100 H10B 110(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2A O100 0.95 2.56 3.321(2) 136.8 7_666 yes
C12 H12A O3 0.99 2.41 3.3343(18) 154.2 7_656 yes
C12 H12B O2 0.99 2.51 3.3267(17) 139.1 4_646 yes
O100 H10A O1 0.76(3) 2.21(3) 2.9366(17) 160(3) 7_666 yes
O100 H10B O3 0.79(3) 1.93(3) 2.7233(17) 180(3) . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O1 C1 C2 172.52(10) . . . . ?
Ni1 O1 C1 C10 -7.2(2) . . . . ?
Ni1 O2 C18 O3 -2.0(2) . . . . ?
Ni1 O2 C18 C19 178.62(10) . . . . ?
Ni1 N1 C11 C10 4.3(2) . . . . ?
Ni1 N1 C12 C13 -17.52(13) . . . . ?
Ni1 N2 C13 C12 -46.66(12) . . . . ?
Ni1 N2 C13 C14 -170.73(9) . . . . ?
Ni1 N2 C17 C16 175.81(10) . . . . ?
O1 Ni1 O2 C18 -89.96(11) . . . . ?
O1 Ni1 N1 C11 -10.45(12) . . . . ?
O1 Ni1 N1 C12 175.49(9) . . . . ?
O1 C1 C2 C3 -175.64(14) . . . . ?
O1 C1 C10 C9 177.52(13) . . . . ?
O1 C1 C10 C11 -2.9(2) . . . . ?
O2 Ni1 O1 C1 -163.73(11) . . . . ?
N1 Ni1 O1 C1 11.92(12) . . . . ?
N1 C12 C13 N2 40.85(14) . . . . ?
N1 C12 C13 C14 164.76(11) . . . . ?
N2 Ni1 O2 C18 92.99(11) . . . . ?
N2 Ni1 N1 C11 166.64(12) . . . . ?
N2 Ni1 N1 C12 -7.43(9) . . . . ?
N2 C13 C14 C15 -51.70(16) . . . . ?
C1 C2 C3 C4 -2.5(2) . . . . ?
C1 C10 C11 N1 4.4(2) . . . . ?
C2 C1 C10 C9 -2.2(2) . . . . ?
C2 C1 C10 C11 177.32(12) . . . . ?
C2 C3 C4 C5 -179.67(18) . . . . ?
C2 C3 C4 C9 -1.0(2) . . . . ?
C3 C4 C5 C6 177.7(2) . . . . ?
C3 C4 C9 C8 -176.93(16) . . . . ?
C3 C4 C9 C10 2.8(2) . . . . ?
C4 C5 C6 C7 -0.5(4) . . . . ?
C4 C9 C10 C1 -1.2(2) . . . . ?
C4 C9 C10 C11 179.28(13) . . . . ?
C5 C4 C9 C8 1.7(3) . . . . ?
C5 C4 C9 C10 -178.52(16) . . . . ?
C5 C6 C7 C8 1.2(4) . . . . ?
C6 C7 C8 C9 -0.4(4) . . . . ?
C7 C8 C9 C4 -1.1(3) . . . . ?
C7 C8 C9 C10 179.18(19) . . . . ?
C8 C9 C10 C1 178.58(16) . . . . ?
C8 C9 C10 C11 -1.0(2) . . . . ?
C9 C4 C5 C6 -1.0(3) . . . . ?
C9 C10 C11 N1 -176.00(13) . . . . ?
C10 C1 C2 C3 4.1(2) . . . . ?
C11 N1 C12 C13 167.81(12) . . . . ?
C12 N1 C11 C10 178.27(12) . . . . ?
C12 C13 C14 C15 -171.69(12) . . . . ?
C13 N2 C17 C16 -57.12(16) . . . . ?
C13 C14 C15 C16 50.99(17) . . . . ?
C14 C15 C16 C17 -54.07(18) . . . . ?
C15 C16 C17 N2 57.52(18) . . . . ?
C17 N2 C13 C12 178.79(11) . . . . ?
C17 N2 C13 C14 54.71(15) . . . . ?

_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 2240214'
loop_
_audit_author_name
_audit_author_address
'Somali Mukherjee'
;Scottish Church College
India
;
_audit_update_record             
;
2023-06-24 deposited with the CCDC.	2023-09-06 downloaded from the CCDC.
;
_audit_creation_date             2023-06-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C19 H22 Cu N2 O3)'
_chemical_formula_sum            'C38 H44 Cu2 N4 O6'
_chemical_formula_weight         779.87
_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'
Cu Cu 0.3201 1.2651 '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'
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                   8.1127(13)
_cell_length_b                   8.7712(16)
_cell_length_c                   12.748(2)
_cell_angle_alpha                76.745(7)
_cell_angle_beta                 74.503(6)
_cell_angle_gamma                82.353(6)
_cell_volume                     848.4(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3423
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.247
_cell_measurement_theta_min      3.294
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.780
_exptl_absorpt_coefficient_mu    1.308
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             406
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33085
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.222
_diffrn_reflns_theta_min         2.393
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       Omega-Scan
_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                3425
_reflns_number_total             3631
_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 APEX II'
_computing_data_collection       'BRUKER APEX II'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3631
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.103
_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)+(0.0308P)²+0.8185P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0895
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C17A-N2A \\sim N2-C17
 with sigma of 0.02
 C16A-C17A \\sim C17-C16
 with sigma of 0.02
 C15-C14 \\sim C14A-C15A
 with sigma of 0.02
 C13-C12A \\sim C13A-C12
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N2) = Uanis(N2A)
Uanis(C15) = Uanis(C15A)
Uanis(C12A) = Uanis(C12)
Uanis(C15) = Uanis(C14) = Uanis(C15A) = Uanis(C14A)
4. Others
 Sof(N2A)=Sof(H2A)=1-FVAR(1)
 Sof(N2)=Sof(H2)=FVAR(1)
 Sof(C15A)=Sof(H15C)=Sof(H15D)=Sof(C12A)=Sof(H12C)=Sof(H12D)=Sof(C13A)=
 Sof(H13A)=Sof(C17A)=Sof(H17C)=Sof(H17D)=Sof(C16A)=Sof(H16C)=Sof(H16D)=
 Sof(C14A)=Sof(H14C)=Sof(H14D)=1-FVAR(2)
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14A)=Sof(H14B)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C17)=Sof(H17A)=
 Sof(H17B)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 N2(H2), N2A(H2A), C13(H13), C13A(H13A)
5.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C14(H14A,H14B), C15(H15A,H15B), C15A(H15C,H15D), C16(H16A,
 H16B), C17(H17A,H17B), C12A(H12C,H12D), C17A(H17C,H17D), C16A(H16C,H16D),
 C14A(H14C,H14D)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2B), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11)
5.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_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
Cu1 Cu 0.50807(3) 0.19976(3) 0.49384(2) 0.03043(11) Uani 1 1 d . . . . .
O1 O 0.67832(18) 0.23591(18) 0.35557(12) 0.0329(3) Uani 1 1 d . . . . .
O2 O 0.64065(18) 0.00727(17) 0.54550(13) 0.0333(3) Uani 1 1 d . . . . .
O3 O 0.7630(2) 0.1632(2) 0.61278(15) 0.0457(4) Uani 1 1 d . . . . .
N1 N 0.3749(2) 0.3909(2) 0.44561(16) 0.0326(4) Uani 1 1 d . . . . .
N2 N 0.3467(4) 0.2131(4) 0.6508(3) 0.0275(6) Uani 0.565(4) 1 d D . P A 1
H2 H 0.395161 0.287642 0.681336 0.033 Uiso 0.565(4) 1 calc R U P A 1
N2A N 0.3063(6) 0.1721(6) 0.6267(4) 0.0275(6) Uani 0.435(4) 1 d D . P A 2
H2A H 0.229849 0.107567 0.607633 0.033 Uiso 0.435(4) 1 calc R U P A 2
C1 C 0.6699(2) 0.3367(2) 0.26494(17) 0.0276(4) Uani 1 1 d . . . . .
C2 C 0.8045(3) 0.3203(2) 0.16791(18) 0.0322(4) Uani 1 1 d . . . . .
H2B H 0.894110 0.239605 0.173705 0.039 Uiso 1 1 calc R U . . .
C3 C 0.8067(3) 0.4172(3) 0.06849(19) 0.0355(5) Uani 1 1 d . . . . .
H3 H 0.895061 0.399843 0.005454 0.043 Uiso 1 1 calc R U . . .
C4 C 0.6808(3) 0.5441(3) 0.05550(18) 0.0343(4) Uani 1 1 d . . . . .
C5 C 0.6901(3) 0.6482(3) -0.0485(2) 0.0438(5) Uani 1 1 d . . . . .
H5 H 0.778634 0.629720 -0.111159 0.053 Uiso 1 1 calc R U . . .
C6 C 0.5737(4) 0.7745(3) -0.0599(2) 0.0491(6) Uani 1 1 d . . . . .
H6 H 0.580642 0.843172 -0.130112 0.059 Uiso 1 1 calc R U . . .
C7 C 0.4446(3) 0.8020(3) 0.0323(2) 0.0446(6) Uani 1 1 d . . . . .
H7 H 0.364721 0.890967 0.024474 0.054 Uiso 1 1 calc R U . . .
C8 C 0.4307(3) 0.7026(3) 0.1345(2) 0.0361(5) Uani 1 1 d . . . . .
H8 H 0.341053 0.723723 0.195894 0.043 Uiso 1 1 calc R U . . .
C9 C 0.5478(3) 0.5695(2) 0.14934(18) 0.0299(4) Uani 1 1 d . . . . .
C10 C 0.5399(2) 0.4606(2) 0.25503(17) 0.0267(4) Uani 1 1 d . . . . .
C11 C 0.4013(2) 0.4817(2) 0.34884(18) 0.0293(4) Uani 1 1 d . . . . .
H11 H 0.321994 0.570481 0.338642 0.035 Uiso 1 1 calc R U . . .
C12 C 0.2048(9) 0.4146(9) 0.5155(6) 0.0289(8) Uani 0.409(4) 1 d . . P A 1
H12A H 0.118319 0.405472 0.475696 0.035 Uiso 0.409(4) 1 calc R U P A 1
H12B H 0.188612 0.521835 0.531054 0.035 Uiso 0.409(4) 1 calc R U P A 1
C13 C 0.1760(15) 0.2903(16) 0.6290(12) 0.035(3) Uani 0.409(4) 1 d . . P A 1
H13 H 0.127258 0.203287 0.611101 0.042 Uiso 0.409(4) 1 calc R U P A 1
C14 C 0.0514(15) 0.3293(13) 0.7150(7) 0.0337(5) Uani 0.409(4) 1 d D . P A 1
H14A H -0.059651 0.302940 0.707985 0.040 Uiso 0.409(4) 1 calc R U P A 1
H14B H 0.045041 0.444481 0.708215 0.040 Uiso 0.409(4) 1 calc R U P A 1
C15 C 0.0722(7) 0.2517(7) 0.8293(4) 0.0337(5) Uani 0.409(4) 1 d D . P A 1
H15A H -0.043826 0.229651 0.876694 0.040 Uiso 0.409(4) 1 calc R U P A 1
H15B H 0.113894 0.330670 0.858491 0.040 Uiso 0.409(4) 1 calc R U P A 1
C15A C 0.0206(5) 0.1810(5) 0.8186(3) 0.0337(5) Uani 0.591(4) 1 d D . P A 2
H15C H -0.039391 0.204509 0.892365 0.040 Uiso 0.591(4) 1 calc R U P A 2
H15D H -0.055512 0.121982 0.796081 0.040 Uiso 0.591(4) 1 calc R U P A 2
C16 C 0.1901(19) 0.098(2) 0.8487(11) 0.031(2) Uani 0.409(4) 1 d D . P A 1
H16A H 0.258756 0.105387 0.900655 0.038 Uiso 0.409(4) 1 calc R U P A 1
H16B H 0.118787 0.007460 0.882510 0.038 Uiso 0.409(4) 1 calc R U P A 1
C17 C 0.308(2) 0.0722(17) 0.7399(11) 0.040(4) Uani 0.409(4) 1 d D . P A 1
H17A H 0.417641 0.019924 0.754703 0.048 Uiso 0.409(4) 1 calc R U P A 1
H17B H 0.256376 -0.001450 0.711716 0.048 Uiso 0.409(4) 1 calc R U P A 1
C18 C 0.7483(3) 0.0332(3) 0.59723(17) 0.0334(4) Uani 1 1 d . . . . .
C19 C 0.8582(3) -0.1101(3) 0.6381(2) 0.0448(6) Uani 1 1 d . . . . .
H19A H 0.954600 -0.131158 0.576586 0.067 Uiso 1 1 calc R U . . .
H19B H 0.788970 -0.200980 0.666044 0.067 Uiso 1 1 calc R U . . .
H19C H 0.902177 -0.090720 0.697969 0.067 Uiso 1 1 calc R U . . .
C12A C 0.2369(6) 0.4408(6) 0.5416(4) 0.0289(8) Uani 0.591(4) 1 d . . P A 2
H12C H 0.272753 0.531051 0.562343 0.035 Uiso 0.591(4) 1 calc R U P A 2
H12D H 0.128425 0.474220 0.518243 0.035 Uiso 0.591(4) 1 calc R U P A 2
C13A C 0.2126(11) 0.3254(11) 0.6261(8) 0.0382(19) Uani 0.591(4) 1 d . . P A 2
H13A H 0.294276 0.362454 0.659656 0.046 Uiso 0.591(4) 1 calc R U P A 2
C17A C 0.3313(17) 0.0866(13) 0.7345(6) 0.043(3) Uani 0.591(4) 1 d D . P A 2
H17C H 0.422289 0.133152 0.752719 0.052 Uiso 0.591(4) 1 calc R U P A 2
H17D H 0.370685 -0.024010 0.730003 0.052 Uiso 0.591(4) 1 calc R U P A 2
C16A C 0.1698(14) 0.0904(15) 0.8264(8) 0.040(2) Uani 0.591(4) 1 d D . P A 2
H16C H 0.137417 -0.019364 0.851693 0.048 Uiso 0.591(4) 1 calc R U P A 2
H16D H 0.204567 0.116628 0.888512 0.048 Uiso 0.591(4) 1 calc R U P A 2
C14A C 0.0559(10) 0.3347(8) 0.7342(4) 0.0337(5) Uani 0.591(4) 1 d D . P A 2
H14C H 0.079659 0.412490 0.772564 0.040 Uiso 0.591(4) 1 calc R U P A 2
H14D H -0.049697 0.374910 0.708658 0.040 Uiso 0.591(4) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.9170(15) . ?
Cu1 O2 1.9562(14) . ?
Cu1 N1 1.9385(17) . ?
Cu1 N2 2.097(3) . ?
Cu1 N2A 2.010(4) . ?
O1 C1 1.296(3) . ?
O2 C18 1.295(3) . ?
O3 C18 1.227(3) . ?
N1 C11 1.286(3) . ?
N1 C12 1.446(7) . ?
N1 C12A 1.525(5) . ?
N2 H2 1.0000 . ?
N2 C13 1.524(13) . ?
N2 C17 1.479(12) . ?
N2A H2A 1.0000 . ?
N2A C13A 1.454(10) . ?
N2A C17A 1.460(8) . ?
C1 C2 1.436(3) . ?
C1 C10 1.419(3) . ?
C2 H2B 0.9500 . ?
C2 C3 1.352(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.418(3) . ?
C4 C5 1.416(3) . ?
C4 C9 1.419(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.365(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.378(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.415(3) . ?
C9 C10 1.453(3) . ?
C10 C11 1.434(3) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.582(15) . ?
C13 H13 1.0000 . ?
C13 C14 1.352(19) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.504(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.558(19) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C16A 1.371(12) . ?
C15A C14A 1.527(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.505(13) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.515(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C12A C13A 1.290(11) . ?
C13A H13A 1.0000 . ?
C13A C14A 1.615(11) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C17A C16A 1.508(10) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O2 90.13(6) . . ?
O1 Cu1 N1 90.85(7) . . ?
O1 Cu1 N2 164.76(11) . . ?
O1 Cu1 N2A 172.32(14) . . ?
O2 Cu1 N2 95.44(10) . . ?
O2 Cu1 N2A 95.78(14) . . ?
N1 Cu1 O2 178.89(7) . . ?
N1 Cu1 N2 83.49(11) . . ?
N1 Cu1 N2A 83.29(14) . . ?
C1 O1 Cu1 128.52(13) . . ?
C18 O2 Cu1 111.99(14) . . ?
C11 N1 Cu1 127.82(14) . . ?
C11 N1 C12 114.1(3) . . ?
C11 N1 C12A 119.6(2) . . ?
C12 N1 Cu1 116.2(3) . . ?
C12A N1 Cu1 112.2(2) . . ?
Cu1 N2 H2 107.1 . . ?
C13 N2 Cu1 105.5(6) . . ?
C13 N2 H2 107.1 . . ?
C17 N2 Cu1 122.1(6) . . ?
C17 N2 H2 107.1 . . ?
C17 N2 C13 107.0(9) . . ?
Cu1 N2A H2A 104.5 . . ?
C13A N2A Cu1 106.3(4) . . ?
C13A N2A H2A 104.5 . . ?
C13A N2A C17A 115.5(7) . . ?
C17A N2A Cu1 119.8(6) . . ?
C17A N2A H2A 104.5 . . ?
O1 C1 C2 116.50(17) . . ?
O1 C1 C10 125.19(18) . . ?
C10 C1 C2 118.31(19) . . ?
C1 C2 H2B 119.3 . . ?
C3 C2 C1 121.45(19) . . ?
C3 C2 H2B 119.3 . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 122.0(2) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C9 119.1(2) . . ?
C5 C4 C3 120.9(2) . . ?
C5 C4 C9 120.0(2) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 120.9(2) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.5(2) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.2(2) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.0(2) . . ?
C9 C8 H8 119.5 . . ?
C4 C9 C10 119.08(19) . . ?
C8 C9 C4 117.4(2) . . ?
C8 C9 C10 123.5(2) . . ?
C1 C10 C9 119.96(19) . . ?
C1 C10 C11 120.75(18) . . ?
C11 C10 C9 119.28(18) . . ?
N1 C11 C10 125.78(18) . . ?
N1 C11 H11 117.1 . . ?
C10 C11 H11 117.1 . . ?
N1 C12 H12A 109.3 . . ?
N1 C12 H12B 109.3 . . ?
N1 C12 C13 111.4(7) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
N2 C13 C12 110.9(8) . . ?
N2 C13 H13 102.4 . . ?
C12 C13 H13 102.4 . . ?
C14 C13 N2 118.8(11) . . ?
C14 C13 C12 116.8(11) . . ?
C14 C13 H13 102.4 . . ?
C13 C14 H14A 108.3 . . ?
C13 C14 H14B 108.3 . . ?
C13 C14 C15 116.0(10) . . ?
H14A C14 H14B 107.4 . . ?
C15 C14 H14A 108.3 . . ?
C15 C14 H14B 108.3 . . ?
C14 C15 H15A 107.0 . . ?
C14 C15 H15B 107.0 . . ?
C14 C15 C16 121.3(7) . . ?
H15A C15 H15B 106.7 . . ?
C16 C15 H15A 107.0 . . ?
C16 C15 H15B 107.0 . . ?
H15C C15A H15D 108.0 . . ?
C16A C15A H15C 109.4 . . ?
C16A C15A H15D 109.4 . . ?
C16A C15A C14A 111.2(6) . . ?
C14A C15A H15C 109.4 . . ?
C14A C15A H15D 109.4 . . ?
C15 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C17 C16 C15 109.9(12) . . ?
C17 C16 H16A 109.7 . . ?
C17 C16 H16B 109.7 . . ?
N2 C17 C16 116.9(13) . . ?
N2 C17 H17A 108.1 . . ?
N2 C17 H17B 108.1 . . ?
C16 C17 H17A 108.1 . . ?
C16 C17 H17B 108.1 . . ?
H17A C17 H17B 107.3 . . ?
O2 C18 C19 115.1(2) . . ?
O3 C18 O2 123.6(2) . . ?
O3 C18 C19 121.3(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C12A H12C 109.7 . . ?
N1 C12A H12D 109.7 . . ?
H12C C12A H12D 108.2 . . ?
C13A C12A N1 110.0(5) . . ?
C13A C12A H12C 109.7 . . ?
C13A C12A H12D 109.7 . . ?
N2A C13A H13A 92.3 . . ?
N2A C13A C14A 114.6(7) . . ?
C12A C13A N2A 123.5(7) . . ?
C12A C13A H13A 92.3 . . ?
C12A C13A C14A 121.3(7) . . ?
C14A C13A H13A 92.3 . . ?
N2A C17A H17C 109.1 . . ?
N2A C17A H17D 109.1 . . ?
N2A C17A C16A 112.5(9) . . ?
H17C C17A H17D 107.8 . . ?
C16A C17A H17C 109.1 . . ?
C16A C17A H17D 109.1 . . ?
C15A C16A C17A 126.2(9) . . ?
C15A C16A H16C 105.8 . . ?
C15A C16A H16D 105.8 . . ?
C17A C16A H16C 105.8 . . ?
C17A C16A H16D 105.8 . . ?
H16C C16A H16D 106.2 . . ?
C15A C14A C13A 116.1(6) . . ?
C15A C14A H14C 108.3 . . ?
C15A C14A H14D 108.3 . . ?
C13A C14A H14C 108.3 . . ?
C13A C14A H14D 108.3 . . ?
H14C C14A H14D 107.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C11 H11 O3 0.95 2.51 3.311(3) 141.5 2_666 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C1 C2 -169.61(14) . . . . ?
Cu1 O1 C1 C10 10.8(3) . . . . ?
Cu1 O2 C18 O3 0.8(3) . . . . ?
Cu1 O2 C18 C19 -178.95(15) . . . . ?
Cu1 N1 C11 C10 -1.1(3) . . . . ?
Cu1 N1 C12 C13 9.7(7) . . . . ?
Cu1 N1 C12A C13A -16.0(5) . . . . ?
Cu1 N2 C13 C12 -33.6(9) . . . . ?
Cu1 N2 C13 C14 -173.2(8) . . . . ?
Cu1 N2 C17 C16 -179.9(9) . . . . ?
Cu1 N2A C13A C12A 14.5(9) . . . . ?
Cu1 N2A C13A C14A -173.5(5) . . . . ?
Cu1 N2A C17A C16A 174.6(7) . . . . ?
O1 C1 C2 C3 178.7(2) . . . . ?
O1 C1 C10 C9 177.95(18) . . . . ?
O1 C1 C10 C11 -1.0(3) . . . . ?
N1 C12 C13 N2 17.6(11) . . . . ?
N1 C12 C13 C14 158.1(8) . . . . ?
N1 C12A C13A N2A 0.2(9) . . . . ?
N1 C12A C13A C14A -171.2(6) . . . . ?
N2 C13 C14 C15 -17.2(13) . . . . ?
N2A C13A C14A C15A -3.3(9) . . . . ?
N2A C17A C16A C15A -9.7(16) . . . . ?
C1 C2 C3 C4 2.8(3) . . . . ?
C1 C10 C11 N1 -3.9(3) . . . . ?
C2 C1 C10 C9 -1.7(3) . . . . ?
C2 C1 C10 C11 179.34(18) . . . . ?
C2 C3 C4 C5 177.2(2) . . . . ?
C2 C3 C4 C9 -0.5(3) . . . . ?
C3 C4 C5 C6 -176.9(2) . . . . ?
C3 C4 C9 C8 176.38(19) . . . . ?
C3 C4 C9 C10 -2.7(3) . . . . ?
C4 C5 C6 C7 0.4(4) . . . . ?
C4 C9 C10 C1 3.8(3) . . . . ?
C4 C9 C10 C11 -177.19(18) . . . . ?
C5 C4 C9 C8 -1.4(3) . . . . ?
C5 C4 C9 C10 179.52(19) . . . . ?
C5 C6 C7 C8 -1.0(4) . . . . ?
C6 C7 C8 C9 0.3(4) . . . . ?
C7 C8 C9 C4 0.8(3) . . . . ?
C7 C8 C9 C10 179.9(2) . . . . ?
C8 C9 C10 C1 -175.23(18) . . . . ?
C8 C9 C10 C11 3.8(3) . . . . ?
C9 C4 C5 C6 0.8(4) . . . . ?
C9 C10 C11 N1 177.07(19) . . . . ?
C10 C1 C2 C3 -1.6(3) . . . . ?
C11 N1 C12 C13 175.3(6) . . . . ?
C11 N1 C12A C13A 170.4(5) . . . . ?
C12 N1 C11 C10 -164.6(3) . . . . ?
C12 C13 C14 C15 -154.5(8) . . . . ?
C13 N2 C17 C16 -58.4(16) . . . . ?
C13 C14 C15 C16 -20.1(13) . . . . ?
C14 C15 C16 C17 15.9(15) . . . . ?
C15 C16 C17 N2 25.1(18) . . . . ?
C17 N2 C13 C12 -165.1(10) . . . . ?
C17 N2 C13 C14 55.3(13) . . . . ?
C12A N1 C11 C10 171.4(3) . . . . ?
C12A C13A C14A C15A 168.9(6) . . . . ?
C13A N2A C17A C16A 45.5(12) . . . . ?
C17A N2A C13A C12A 150.0(9) . . . . ?
C17A N2A C13A C14A -38.0(10) . . . . ?
C16A C15A C14A C13A 35.4(8) . . . . ?
C14A C15A C16A C17A -30.2(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
