# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1988525'
loop_
_audit_author_name
_audit_author_address
'Dhanraj T. Masram'
;Assistant Professor Department of Chemistry University of Delhi 
India
;
_audit_update_record             
;
2020-03-05 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H35 Cl Cu F N6 O7.50'
_chemical_formula_weight         705.62
_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'
Cu Cu 0.3201 1.2651 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?
_cell_length_a                   10.6331(5)
_cell_length_b                   13.0935(11)
_cell_length_c                   14.6411(14)
_cell_angle_alpha                66.598(9)
_cell_angle_beta                 74.169(7)
_cell_angle_gamma                72.852(7)
_cell_volume                     1759.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             732
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24343
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.32
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5151
_reflns_number_total             7142
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.058
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7142
_refine_ls_number_restraints     388
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0977
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.338
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1120P)²+5.7693P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2464
_refine_ls_wR_factor_ref         0.2662
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.65895(8) 0.58443(6) 0.42270(6) 0.0433(3) Uani 1 1 d U . .
O2 O 0.5742(4) 0.5074(3) 0.3758(3) 0.0470(10) Uani 1 1 d U . .
O1 O 0.5309(5) 0.7244(4) 0.3829(4) 0.0545(11) Uani 1 1 d U . .
N2 N 0.7684(5) 0.4375(4) 0.4992(4) 0.0418(11) Uani 1 1 d U . .
O3 O 0.3956(6) 0.8586(4) 0.2858(4) 0.0673(14) Uani 1 1 d U . .
C6AA C 0.8345(6) 0.4435(5) 0.5623(4) 0.0383(12) Uani 1 1 d U . .
C14 C 0.4795(6) 0.4927(5) 0.2581(4) 0.0370(12) Uani 1 1 d U . .
N1 N 0.7311(5) 0.6382(5) 0.5049(4) 0.0440(11) Uani 1 1 d U . .
F1 F 0.5851(6) 0.2109(4) 0.2429(5) 0.110(2) Uani 1 1 d U . .
N4 N 0.3669(6) 0.4791(4) 0.1412(4) 0.0516(14) Uani 1 1 d U . .
N6 N 0.2934(6) 0.1842(5) 0.0407(4) 0.0568(14) Uani 1 1 d U . .
N5 N 0.3850(6) 0.3081(4) 0.1217(4) 0.0524(14) Uani 1 1 d U . .
C13 C 0.5042(5) 0.5583(5) 0.3069(4) 0.0364(11) Uani 1 1 d U . .
C5 C 0.8140(6) 0.5576(5) 0.5652(4) 0.0393(12) Uani 1 1 d U . .
C12 C 0.4455(7) 0.6768(5) 0.2731(5) 0.0445(14) Uani 1 1 d U . .
C11 C 0.4572(7) 0.7600(5) 0.3164(5) 0.0462(14) Uani 1 1 d U . .
C19 C 0.4202(6) 0.3679(5) 0.1644(5) 0.0446(13) Uani 1 1 d U . .
C4 C 0.8716(7) 0.5821(7) 0.6260(5) 0.0546(16) Uani 1 1 d U . .
H4 H 0.9281 0.5252 0.6678 0.066 Uiso 1 1 calc R . .
C7 C 0.9197(7) 0.3477(6) 0.6165(5) 0.0516(15) Uani 1 1 d U . .
H7 H 0.9668 0.3531 0.6588 0.062 Uiso 1 1 calc R . .
C17 C 0.5417(7) 0.3774(6) 0.2755(6) 0.0558(17) Uani 1 1 d U . .
H17 H 0.6026 0.3417 0.3196 0.067 Uiso 1 1 calc R . .
C18 C 0.5148(8) 0.3189(6) 0.2302(6) 0.0565(17) Uani 1 1 d U . .
C15 C 0.3965(6) 0.5394(6) 0.1849(5) 0.0474(14) Uani 1 1 d U . .
N3 N 0.3409(8) 0.6534(5) 0.1595(6) 0.079(2) Uani 1 1 d DU . .
C10 C 0.7844(7) 0.3366(6) 0.4897(5) 0.0535(16) Uani 1 1 d U . .
H10 H 0.7390 0.3326 0.4455 0.064 Uiso 1 1 calc R . .
C20 C 0.3691(9) 0.1898(6) 0.1787(6) 0.066(2) Uani 1 1 d U . .
H20A H 0.2804 0.1898 0.2198 0.079 Uiso 1 1 calc R . .
H20B H 0.4341 0.1511 0.2235 0.079 Uiso 1 1 calc R . .
C1 C 0.7026(7) 0.7472(6) 0.5028(5) 0.0550(16) Uani 1 1 d U . .
H1 H 0.6454 0.8033 0.4612 0.066 Uiso 1 1 calc R . .
C3 C 0.8429(8) 0.6942(7) 0.6233(6) 0.0604(18) Uani 1 1 d U . .
H3 H 0.8811 0.7132 0.6627 0.072 Uiso 1 1 calc R . .
C9 C 0.8644(8) 0.2389(6) 0.5418(6) 0.0614(18) Uani 1 1 d U . .
H9 H 0.8722 0.1701 0.5341 0.074 Uiso 1 1 calc R . .
C21 C 0.3887(8) 0.1274(6) 0.1071(6) 0.0599(18) Uani 1 1 d U . .
H21A H 0.4786 0.1247 0.0679 0.072 Uiso 1 1 calc R . .
H21B H 0.3777 0.0499 0.1452 0.072 Uiso 1 1 calc R . .
C8 C 0.9325(7) 0.2454(6) 0.6057(6) 0.0592(17) Uani 1 1 d U . .
H8 H 0.9875 0.1804 0.6419 0.071 Uiso 1 1 calc R . .
C2 C 0.7592(8) 0.7748(7) 0.5629(6) 0.0628(18) Uani 1 1 d U . .
H2 H 0.7391 0.8494 0.5615 0.075 Uiso 1 1 calc R . .
C23 C 0.2950(9) 0.3678(7) 0.0486(6) 0.070(2) Uani 1 1 d U . .
H23A H 0.3144 0.4422 0.0075 0.084 Uiso 1 1 calc R . .
H23B H 0.2032 0.3784 0.0840 0.084 Uiso 1 1 calc R . .
C22 C 0.3114(11) 0.3007(6) -0.0179(6) 0.078(3) Uani 1 1 d U . .
H22A H 0.2465 0.3386 -0.0628 0.093 Uiso 1 1 calc R . .
H22B H 0.3999 0.2984 -0.0593 0.093 Uiso 1 1 calc R . .
C16 C 0.3645(8) 0.7174(6) 0.2028(6) 0.067(2) Uani 1 1 d U . .
H16 H 0.3231 0.7942 0.1837 0.080 Uiso 1 1 calc R . .
Cl Cl 0.83601(18) 0.62524(17) 0.25926(13) 0.0617(5) Uani 1 1 d U . .
C112 C 0.2808(11) 0.7207(10) 0.0422(9) 0.104(3) Uani 1 1 d DU . .
H11A H 0.2835 0.8007 0.0092 0.125 Uiso 1 1 calc R . .
H11B H 0.3160 0.6791 -0.0046 0.125 Uiso 1 1 calc R . .
C300 C 0.1708(10) 0.7003(9) 0.1001(8) 0.103(3) Uani 1 1 d DU . .
H30A H 0.1014 0.7274 0.0606 0.154 Uiso 1 1 calc R . .
H30B H 0.1481 0.7384 0.1484 0.154 Uiso 1 1 calc R . .
H30C H 0.1800 0.6198 0.1352 0.154 Uiso 1 1 calc R . .
O0AA O 0.8614(9) -0.1291(7) 0.2344(8) 0.128(3) Uani 1 1 d U . .
H0AC H 0.8441 -0.1880 0.2788 0.192 Uiso 1 1 calc R . .
C3AA C 0.7454(13) -0.0432(9) 0.2266(9) 0.113(4) Uani 1 1 d U . .
H3AA H 0.7043 -0.0393 0.1742 0.169 Uiso 1 1 calc R . .
H3AB H 0.7681 0.0285 0.2105 0.169 Uiso 1 1 calc R . .
H3AC H 0.6842 -0.0598 0.2898 0.169 Uiso 1 1 calc R . .
O4 O 0.6459(19) 0.0855(10) 0.4865(9) 0.198(6) Uani 1 1 d U . .
H4A H 0.6066 0.1518 0.4783 0.297 Uiso 1 1 calc R . .
C2AA C 0.6446(19) 0.0271(8) 0.5862(8) 0.160(7) Uani 1 1 d U . .
H2A1 H 0.6609 0.0734 0.6170 0.240 Uiso 1 1 calc R . .
H2A2 H 0.7131 -0.0412 0.5950 0.240 Uiso 1 1 calc R . .
H2A3 H 0.5590 0.0076 0.6176 0.240 Uiso 1 1 calc R . .
C4AA C 0.9007(18) 0.3922(17) 0.1443(13) 0.176(7) Uani 1 1 d U . .
H4A1 H 0.8073 0.4123 0.1409 0.264 Uiso 1 1 calc R . .
H4A2 H 0.9395 0.3202 0.1347 0.264 Uiso 1 1 calc R . .
H4A3 H 0.9447 0.4495 0.0923 0.264 Uiso 1 1 calc R . .
O6AA O 0.9150(19) 0.3847(11) 0.2311(11) 0.213(7) Uani 1 1 d U . .
H6AA H 0.8496 0.4244 0.2548 0.320 Uiso 1 1 calc R . .
O7AA O 0.994(3) 0.087(4) 0.3182(19) 0.392(14) Uani 1 1 d U . .
H7AD H 1.0499 0.0783 0.2695 0.588 Uiso 1 1 calc R . .
C5AA C 1.054(4) 0.067(3) 0.394(2) 0.302(15) Uani 1 1 d U . .
H5AA H 1.1490 0.0437 0.3747 0.453 Uiso 1 1 calc R . .
H5AB H 1.0219 0.0078 0.4527 0.453 Uiso 1 1 calc R . .
H5AC H 1.0353 0.1352 0.4098 0.453 Uiso 1 1 calc R . .
O1AA O 0.2592(7) 0.0192(5) 0.0300(5) 0.0823(17) Uani 1 1 d U . .
C0AA C 0.3032(11) 0.1218(7) -0.0245(7) 0.083(2) Uani 1 1 d U . .
H0AA H 0.2496 0.1686 -0.0765 0.100 Uiso 1 1 calc R . .
H0AB H 0.3954 0.1055 -0.0575 0.100 Uiso 1 1 calc R . .
C7AA C 0.1208(13) 0.0369(12) 0.0638(13) 0.142(5) Uani 1 1 d U . .
H7AA H 0.0759 0.0802 0.0071 0.213 Uiso 1 1 calc R . .
H7AB H 0.0966 0.0778 0.1100 0.213 Uiso 1 1 calc R . .
H7AC H 0.0948 -0.0353 0.0976 0.213 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 O2 1.930(4) . ?
Cu01 O1 1.915(4) . ?
Cu01 N2 1.997(5) . ?
Cu01 N1 2.008(5) . ?
Cu01 Cl 2.584(2) . ?
O2 C13 1.265(7) . ?
O1 C11 1.273(7) . ?
N2 C6AA 1.341(7) . ?
N2 C10 1.341(8) . ?
O3 C11 1.224(8) . ?
C6AA C5 1.460(8) . ?
C6AA C7 1.399(8) . ?
C14 C13 1.427(8) . ?
C14 C17 1.408(9) . ?
C14 C15 1.408(8) . ?
N1 C5 1.343(8) . ?
N1 C1 1.357(8) . ?
F1 C18 1.356(8) . ?
N4 C19 1.334(8) . ?
N4 C15 1.338(8) . ?
N6 C21 1.430(9) . ?
N6 C22 1.463(10) . ?
N6 C0AA 1.451(9) . ?
N5 C19 1.354(8) . ?
N5 C20 1.475(9) . ?
N5 C23 1.458(9) . ?
C13 C12 1.425(8) . ?
C5 C4 1.383(8) . ?
C12 C11 1.509(8) . ?
C12 C16 1.365(9) . ?
C19 C18 1.417(9) . ?
C4 H4 0.9300 . ?
C4 C3 1.394(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.373(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.320(9) . ?
C15 N3 1.368(9) . ?
N3 C16 1.342(9) . ?
N3 C112 1.789(13) . ?
C10 H10 0.9300 . ?
C10 C9 1.371(10) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.507(10) . ?
C1 H1 0.9300 . ?
C1 C2 1.392(9) . ?
C3 H3 0.9300 . ?
C3 C2 1.349(11) . ?
C9 H9 0.9300 . ?
C9 C8 1.370(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C8 H8 0.9300 . ?
C2 H2 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C22 1.499(10) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C16 H16 0.9300 . ?
C112 H11A 0.9700 . ?
C112 H11B 0.9700 . ?
C112 C300 1.273(11) . ?
C300 H30A 0.9600 . ?
C300 H30B 0.9600 . ?
C300 H30C 0.9600 . ?
O0AA H0AC 0.8200 . ?
O0AA C3AA 1.399(13) . ?
C3AA H3AA 0.9600 . ?
C3AA H3AB 0.9600 . ?
C3AA H3AC 0.9600 . ?
O4 H4A 0.8201 . ?
O4 C2AA 1.352(14) . ?
C2AA H2A1 0.9600 . ?
C2AA H2A2 0.9600 . ?
C2AA H2A3 0.9600 . ?
C4AA H4A1 0.9600 . ?
C4AA H4A2 0.9600 . ?
C4AA H4A3 0.9600 . ?
C4AA O6AA 1.283(16) . ?
O6AA H6AA 0.8200 . ?
O7AA H7AD 0.8200 . ?
O7AA C5AA 1.34(3) . ?
C5AA H5AA 0.9606 . ?
C5AA H5AB 0.9605 . ?
C5AA H5AC 0.9605 . ?
O1AA C0AA 1.405(11) . ?
O1AA C7AA 1.400(13) . ?
C0AA H0AA 0.9700 . ?
C0AA H0AB 0.9700 . ?
C7AA H7AA 0.9600 . ?
C7AA H7AB 0.9600 . ?
C7AA H7AC 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
O2 Cu01 N2 91.94(18) . . ?
O2 Cu01 N1 165.9(2) . . ?
O2 Cu01 Cl 92.83(15) . . ?
O1 Cu01 O2 92.66(18) . . ?
O1 Cu01 N2 165.5(2) . . ?
O1 Cu01 N1 92.7(2) . . ?
O1 Cu01 Cl 97.72(16) . . ?
N2 Cu01 N1 79.9(2) . . ?
N2 Cu01 Cl 95.80(16) . . ?
N1 Cu01 Cl 99.37(15) . . ?
C13 O2 Cu01 123.5(4) . . ?
C11 O1 Cu01 129.4(4) . . ?
C6AA N2 Cu01 115.8(4) . . ?
C6AA N2 C10 118.5(5) . . ?
C10 N2 Cu01 125.6(4) . . ?
N2 C6AA C5 114.4(5) . . ?
N2 C6AA C7 121.4(6) . . ?
C7 C6AA C5 124.2(5) . . ?
C17 C14 C13 122.7(5) . . ?
C15 C14 C13 122.9(5) . . ?
C15 C14 C17 114.3(5) . . ?
C5 N1 Cu01 115.3(4) . . ?
C5 N1 C1 119.7(5) . . ?
C1 N1 Cu01 125.0(4) . . ?
C19 N4 C15 120.0(5) . . ?
C21 N6 C22 109.7(6) . . ?
C21 N6 C0AA 111.3(6) . . ?
C0AA N6 C22 111.5(6) . . ?
C19 N5 C20 121.1(5) . . ?
C19 N5 C23 119.2(5) . . ?
C23 N5 C20 111.7(6) . . ?
O2 C13 C14 118.2(5) . . ?
O2 C13 C12 125.8(5) . . ?
C12 C13 C14 116.0(5) . . ?
N1 C5 C6AA 114.5(5) . . ?
N1 C5 C4 121.8(6) . . ?
C4 C5 C6AA 123.7(6) . . ?
C13 C12 C11 124.2(5) . . ?
C16 C12 C13 118.6(6) . . ?
C16 C12 C11 116.9(6) . . ?
O1 C11 C12 118.4(5) . . ?
O3 C11 O1 123.1(6) . . ?
O3 C11 C12 118.5(6) . . ?
N4 C19 N5 118.8(5) . . ?
N4 C19 C18 118.1(6) . . ?
N5 C19 C18 123.1(6) . . ?
C5 C4 H4 120.8 . . ?
C5 C4 C3 118.4(7) . . ?
C3 C4 H4 120.8 . . ?
C6AA C7 H7 120.7 . . ?
C8 C7 C6AA 118.6(6) . . ?
C8 C7 H7 120.7 . . ?
C14 C17 H17 119.5 . . ?
C18 C17 C14 121.1(6) . . ?
C18 C17 H17 119.5 . . ?
F1 C18 C19 119.2(6) . . ?
C17 C18 F1 118.8(6) . . ?
C17 C18 C19 121.9(6) . . ?
N4 C15 C14 124.1(6) . . ?
N4 C15 N3 118.9(6) . . ?
N3 C15 C14 117.0(6) . . ?
C15 N3 C112 116.4(6) . . ?
C16 N3 C15 121.4(6) . . ?
C16 N3 C112 119.5(6) . . ?
N2 C10 H10 118.4 . . ?
N2 C10 C9 123.1(6) . . ?
C9 C10 H10 118.4 . . ?
N5 C20 H20A 109.6 . . ?
N5 C20 H20B 109.6 . . ?
N5 C20 C21 110.3(6) . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
N1 C1 H1 120.0 . . ?
N1 C1 C2 120.0(7) . . ?
C2 C1 H1 120.0 . . ?
C4 C3 H3 120.2 . . ?
C2 C3 C4 119.5(6) . . ?
C2 C3 H3 120.2 . . ?
C10 C9 H9 120.9 . . ?
C10 C9 C8 118.3(7) . . ?
C8 C9 H9 120.9 . . ?
N6 C21 C20 109.8(6) . . ?
N6 C21 H21A 109.7 . . ?
N6 C21 H21B 109.7 . . ?
C20 C21 H21A 109.7 . . ?
C20 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C7 C8 C9 120.2(7) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(7) . . ?
C3 C2 H2 119.7 . . ?
N5 C23 H23A 109.6 . . ?
N5 C23 H23B 109.6 . . ?
N5 C23 C22 110.1(6) . . ?
H23A C23 H23B 108.2 . . ?
C22 C23 H23A 109.6 . . ?
C22 C23 H23B 109.6 . . ?
N6 C22 C23 112.0(7) . . ?
N6 C22 H22A 109.2 . . ?
N6 C22 H22B 109.2 . . ?
C23 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C12 C16 H16 118.0 . . ?
N3 C16 C12 124.0(6) . . ?
N3 C16 H16 118.0 . . ?
N3 C112 H11A 115.0 . . ?
N3 C112 H11B 114.9 . . ?
H11A C112 H11B 112.0 . . ?
C300 C112 N3 81.9(8) . . ?
C300 C112 H11A 115.0 . . ?
C300 C112 H11B 115.0 . . ?
C112 C300 H30A 109.5 . . ?
C112 C300 H30B 109.5 . . ?
C112 C300 H30C 109.5 . . ?
H30A C300 H30B 109.5 . . ?
H30A C300 H30C 109.5 . . ?
H30B C300 H30C 109.5 . . ?
C3AA O0AA H0AC 109.5 . . ?
O0AA C3AA H3AA 109.5 . . ?
O0AA C3AA H3AB 109.5 . . ?
O0AA C3AA H3AC 109.5 . . ?
H3AA C3AA H3AB 109.5 . . ?
H3AA C3AA H3AC 109.5 . . ?
H3AB C3AA H3AC 109.5 . . ?
C2AA O4 H4A 109.5 . . ?
O4 C2AA H2A1 109.4 . . ?
O4 C2AA H2A2 109.4 . . ?
O4 C2AA H2A3 109.6 . . ?
H2A1 C2AA H2A2 109.5 . . ?
H2A1 C2AA H2A3 109.5 . . ?
H2A2 C2AA H2A3 109.5 . . ?
H4A1 C4AA H4A2 109.5 . . ?
H4A1 C4AA H4A3 109.5 . . ?
H4A2 C4AA H4A3 109.5 . . ?
O6AA C4AA H4A1 109.5 . . ?
O6AA C4AA H4A2 109.5 . . ?
O6AA C4AA H4A3 109.4 . . ?
C4AA O6AA H6AA 109.5 . . ?
C5AA O7AA H7AD 109.2 . . ?
O7AA C5AA H5AA 109.9 . . ?
O7AA C5AA H5AB 109.6 . . ?
O7AA C5AA H5AC 109.1 . . ?
H5AA C5AA H5AB 109.4 . . ?
H5AA C5AA H5AC 109.4 . . ?
H5AB C5AA H5AC 109.4 . . ?
C7AA O1AA C0AA 112.4(9) . . ?
N6 C0AA H0AA 109.3 . . ?
N6 C0AA H0AB 109.3 . . ?
O1AA C0AA N6 111.7(7) . . ?
O1AA C0AA H0AA 109.3 . . ?
O1AA C0AA H0AB 109.3 . . ?
H0AA C0AA H0AB 107.9 . . ?
O1AA C7AA H7AA 109.5 . . ?
O1AA C7AA H7AB 109.5 . . ?
O1AA C7AA H7AC 109.5 . . ?
H7AA C7AA H7AB 109.5 . . ?
H7AA C7AA H7AC 109.5 . . ?
H7AB C7AA H7AC 109.5 . . ?
####################################################################### 
# 
# 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_8hydcuphen
_database_code_depnum_ccdc_archive 'CCDC 1988527'
loop_
_audit_author_name
_audit_author_address
'Dhanraj Masram'
;Department of Chemistry, University of Delhi
India
;
_audit_update_record             
;
2020-03-05 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;
_audit_creation_date             2020-03-04
_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         '0.73(C24 H16 Cl Cu N4), 4(O)'
_chemical_formula_sum            'C17.45 H11.64 Cl0.73 Cu0.73 N2.91 O4'
_chemical_formula_weight         398.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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      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                   23.3802(10)
_cell_length_b                   30.3333(12)
_cell_length_c                   7.5123(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.851(4)
_cell_angle_gamma                90
_cell_volume                     5277.8(4)
_cell_formula_units_Z            11
_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    0.970
_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    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             2224
_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  0.0477
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            40301
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.544
_diffrn_reflns_theta_min         3.328
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.912
_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                4410
_reflns_number_total             6754
_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    ?
_refine_diff_density_max         1.419
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         6754
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0790
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1660P)²+8.1508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2517
_refine_ls_wR_factor_ref         0.2850
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C13(H13), C6(H6), C20(H20), C8(H8), C10(H10), C18(H18), C21(H21),
 C1(H1), C17(H17), C3(H3), C15(H15), C14(H14), C9(H9), C2(H2), C5(H5)
;
_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 0.27500(2) 0.61981(2) 0.33948(8) 0.0492(2) Uani 1 1 d . . . . .
Cl1 Cl 0.29176(6) 0.64787(4) 0.06130(17) 0.0625(4) Uani 1 1 d . . . . .
N3 N 0.22638(15) 0.65485(11) 0.5084(5) 0.0457(8) Uani 1 1 d . . . . .
N2 N 0.30915(17) 0.55654(12) 0.4031(5) 0.0476(8) Uani 1 1 d . . . . .
N1 N 0.20926(17) 0.58385(13) 0.2237(5) 0.0520(9) Uani 1 1 d . . . . .
N4 N 0.33748(17) 0.65615(13) 0.4700(5) 0.0510(9) Uani 1 1 d . . . . .
C12 C 0.2172(2) 0.53946(15) 0.2412(6) 0.0479(10) Uani 1 1 d . . . . .
C23 C 0.2595(2) 0.68693(13) 0.5973(6) 0.0443(9) Uani 1 1 d . . . . .
C11 C 0.27031(19) 0.52499(15) 0.3355(5) 0.0456(10) Uani 1 1 d . . . . .
C24 C 0.3187(2) 0.68764(14) 0.5763(6) 0.0463(10) Uani 1 1 d . . . . .
C7 C 0.2813(2) 0.47950(16) 0.3558(6) 0.0555(12) Uani 1 1 d . . . . .
C19 C 0.2372(2) 0.71919(16) 0.7049(6) 0.0542(12) Uani 1 1 d . . . . .
C4 C 0.1751(2) 0.50904(17) 0.1680(6) 0.0572(12) Uani 1 1 d . . . . .
C22 C 0.1705(2) 0.65318(17) 0.5283(8) 0.0581(12) Uani 1 1 d . . . . .
H22 H 0.147555 0.631148 0.469623 0.070 Uiso 1 1 calc R . . . .
C16 C 0.3560(2) 0.72039(16) 0.6614(7) 0.0579(12) Uani 1 1 d . . . . .
C13 C 0.3937(2) 0.6558(2) 0.4481(8) 0.0652(13) Uani 1 1 d . . . . .
H13 H 0.407163 0.634154 0.376556 0.078 Uiso 1 1 calc R . . . .
C6 C 0.2386(3) 0.44934(17) 0.2792(8) 0.0680(16) Uani 1 1 d . . . . .
H6 H 0.245747 0.419257 0.291018 0.082 Uiso 1 1 calc R . . . .
C20 C 0.1774(3) 0.7158(2) 0.7196(7) 0.0661(15) Uani 1 1 d . . . . .
H20 H 0.160366 0.736190 0.788498 0.079 Uiso 1 1 calc R . . . .
C8 C 0.3352(3) 0.46684(18) 0.4480(8) 0.0681(15) Uani 1 1 d . . . . .
H8 H 0.344531 0.437121 0.462397 0.082 Uiso 1 1 calc R . . . .
C10 C 0.3593(2) 0.54348(18) 0.4929(7) 0.0579(12) Uani 1 1 d . . . . .
H10 H 0.385636 0.564623 0.542100 0.070 Uiso 1 1 calc R . . . .
C18 C 0.2740(3) 0.75229(17) 0.7867(7) 0.0641(14) Uani 1 1 d . . . . .
H18 H 0.259018 0.774024 0.854428 0.077 Uiso 1 1 calc R . . . .
C21 C 0.1455(3) 0.6836(2) 0.6347(8) 0.0674(14) Uani 1 1 d . . . . .
H21 H 0.106556 0.681340 0.646572 0.081 Uiso 1 1 calc R . . . .
C1 C 0.1609(2) 0.59818(19) 0.1317(8) 0.0642(13) Uani 1 1 d . . . . .
H1 H 0.155419 0.628414 0.117615 0.077 Uiso 1 1 calc R . . . .
C17 C 0.3311(3) 0.75304(17) 0.7683(7) 0.0683(15) Uani 1 1 d . . . . .
H17 H 0.354570 0.774969 0.825616 0.082 Uiso 1 1 calc R . . . .
C3 C 0.1243(2) 0.5263(2) 0.0730(8) 0.0688(15) Uani 1 1 d . . . . .
H3 H 0.095339 0.507284 0.023016 0.083 Uiso 1 1 calc R . . . .
C15 C 0.4135(3) 0.7189(2) 0.6334(9) 0.0721(15) Uani 1 1 d . . . . .
H15 H 0.439434 0.739925 0.686087 0.086 Uiso 1 1 calc R . . . .
C14 C 0.4318(2) 0.6869(2) 0.5298(9) 0.0749(16) Uani 1 1 d . . . . .
H14 H 0.470502 0.685754 0.513136 0.090 Uiso 1 1 calc R . . . .
C9 C 0.3737(3) 0.4981(2) 0.5159(8) 0.0700(15) Uani 1 1 d . . . . .
H9 H 0.409409 0.489929 0.577226 0.084 Uiso 1 1 calc R . . . .
C2 C 0.1170(3) 0.5694(2) 0.0534(8) 0.0752(16) Uani 1 1 d . . . . .
H2 H 0.083412 0.580605 -0.011140 0.090 Uiso 1 1 calc R . . . .
C5 C 0.1879(3) 0.46307(18) 0.1899(8) 0.0675(15) Uani 1 1 d . . . . .
H5 H 0.160763 0.442374 0.141763 0.081 Uiso 1 1 calc R . . . .
O1W O 0.0466(3) 0.5774(3) 0.4625(12) 0.146(3) Uani 1 1 d . . . . .
O2W O 0.4233(3) 0.6685(3) 0.0302(10) 0.167(3) Uani 1 1 d . . . . .
O3W O 0.000000 0.6249(4) -0.250000 0.171(5) Uani 1 2 d S T P . .
O4W O 0.4558(3) 0.7664(6) 1.0882(14) 0.288(9) Uani 1 1 d . . . . .
O5W O 0.000000 0.4924(9) 0.250000 0.286(12) Uani 1 2 d S T P . .
O6W O 0.4585(6) 0.8274(3) 0.878(2) 0.370(14) Uani 1 1 d . . . . .
O7W O 0.500000 0.5654(8) 0.250000 0.250(9) 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
Cu1 Cl1 2.3384(14) . ?
Cu1 N3 2.104(4) . ?
Cu1 N2 2.108(4) . ?
Cu1 N1 1.986(4) . ?
Cu1 N4 1.980(4) . ?
N3 C23 1.360(6) . ?
N3 C22 1.335(6) . ?
N2 C11 1.368(6) . ?
N2 C10 1.331(6) . ?
N1 C12 1.363(6) . ?
N1 C1 1.316(6) . ?
N4 C24 1.356(6) . ?
N4 C13 1.347(6) . ?
C12 C11 1.413(7) . ?
C12 C4 1.405(7) . ?
C23 C24 1.415(6) . ?
C23 C19 1.414(6) . ?
C11 C7 1.408(7) . ?
C24 C16 1.415(7) . ?
C7 C6 1.418(8) . ?
C7 C8 1.406(8) . ?
C19 C20 1.420(8) . ?
C19 C18 1.407(8) . ?
C4 C3 1.401(8) . ?
C4 C5 1.431(8) . ?
C22 H22 0.9300 . ?
C22 C21 1.400(8) . ?
C16 C17 1.446(8) . ?
C16 C15 1.392(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.383(8) . ?
C6 H6 0.9300 . ?
C6 C5 1.345(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.338(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.359(9) . ?
C10 H10 0.9300 . ?
C10 C9 1.421(8) . ?
C18 H18 0.9300 . ?
C18 C17 1.361(8) . ?
C21 H21 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.412(8) . ?
C17 H17 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.323(9) . ?
C15 H15 0.9300 . ?
C15 C14 1.350(9) . ?
C14 H14 0.9300 . ?
C9 H9 0.9300 . ?
C2 H2 0.9300 . ?
C5 H5 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu1 Cl1 121.70(10) . . ?
N3 Cu1 N2 122.84(14) . . ?
N2 Cu1 Cl1 115.42(11) . . ?
N1 Cu1 Cl1 91.30(12) . . ?
N1 Cu1 N3 95.27(15) . . ?
N1 Cu1 N2 81.12(16) . . ?
N4 Cu1 Cl1 92.16(12) . . ?
N4 Cu1 N3 80.96(15) . . ?
N4 Cu1 N2 99.42(16) . . ?
N4 Cu1 N1 175.85(16) . . ?
C23 N3 Cu1 109.8(3) . . ?
C22 N3 Cu1 131.7(3) . . ?
C22 N3 C23 118.1(4) . . ?
C11 N2 Cu1 110.0(3) . . ?
C10 N2 Cu1 131.8(3) . . ?
C10 N2 C11 118.3(4) . . ?
C12 N1 Cu1 114.4(3) . . ?
C1 N1 Cu1 127.4(4) . . ?
C1 N1 C12 118.2(4) . . ?
C24 N4 Cu1 114.1(3) . . ?
C13 N4 Cu1 127.0(4) . . ?
C13 N4 C24 118.5(4) . . ?
N1 C12 C11 117.0(4) . . ?
N1 C12 C4 122.1(5) . . ?
C4 C12 C11 120.9(4) . . ?
N3 C23 C24 117.1(4) . . ?
N3 C23 C19 123.1(4) . . ?
C19 C23 C24 119.7(4) . . ?
N2 C11 C12 117.5(4) . . ?
N2 C11 C7 122.9(4) . . ?
C7 C11 C12 119.6(4) . . ?
N4 C24 C23 117.1(4) . . ?
N4 C24 C16 122.1(4) . . ?
C23 C24 C16 120.8(4) . . ?
C11 C7 C6 118.7(5) . . ?
C8 C7 C11 117.3(5) . . ?
C8 C7 C6 124.0(5) . . ?
C23 C19 C20 116.0(5) . . ?
C18 C19 C23 119.5(5) . . ?
C18 C19 C20 124.5(5) . . ?
C12 C4 C5 118.1(5) . . ?
C3 C4 C12 116.9(5) . . ?
C3 C4 C5 125.0(5) . . ?
N3 C22 H22 119.0 . . ?
N3 C22 C21 122.0(5) . . ?
C21 C22 H22 119.0 . . ?
C24 C16 C17 117.5(5) . . ?
C15 C16 C24 117.2(5) . . ?
C15 C16 C17 125.2(5) . . ?
N4 C13 H13 119.3 . . ?
N4 C13 C14 121.4(5) . . ?
C14 C13 H13 119.3 . . ?
C7 C6 H6 119.1 . . ?
C5 C6 C7 121.8(5) . . ?
C5 C6 H6 119.1 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(5) . . ?
C21 C20 H20 119.8 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(5) . . ?
C9 C8 H8 120.1 . . ?
N2 C10 H10 119.1 . . ?
N2 C10 C9 121.9(5) . . ?
C9 C10 H10 119.1 . . ?
C19 C18 H18 119.4 . . ?
C17 C18 C19 121.2(5) . . ?
C17 C18 H18 119.4 . . ?
C22 C21 H21 119.8 . . ?
C20 C21 C22 120.3(5) . . ?
C20 C21 H21 119.8 . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.5(5) . . ?
C2 C1 H1 118.7 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.3(5) . . ?
C18 C17 H17 119.4 . . ?
C4 C3 H3 119.5 . . ?
C2 C3 C4 120.9(5) . . ?
C2 C3 H3 119.5 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.0(5) . . ?
C14 C15 H15 120.0 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.7(5) . . ?
C15 C14 H14 119.6 . . ?
C8 C9 C10 119.8(6) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.3(6) . . ?
C3 C2 H2 120.4 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(5) . . ?
C6 C5 H5 119.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
