# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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-[Cu(L-OMe)Cl2]
_database_code_depnum_ccdc_archive 'CCDC 1454816'
loop_
_audit_author_name
_audit_author_address
'Raja Angamuthu'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2019-02-06 deposited with the CCDC.	2019-10-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H33 Cl2 Cu N9 O, C4 H6 N2'
_chemical_formula_sum            'C26 H36 Cl2 Cu N10 O'
_chemical_formula_weight         639.09

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'
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'

_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'

_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.
;

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                   27.313(8)
_cell_length_b                   9.409(3)
_cell_length_c                   24.649(7)
_cell_angle_alpha                90
_cell_angle_beta                 107.956(4)
_cell_angle_gamma                90
_cell_volume                     6026(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    2410
_cell_measurement_theta_min      2.302
_cell_measurement_theta_max      23.959

_exptl_crystal_description       prism
_exptl_crystal_colour            green-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_F_000             2664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.941
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex 2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18469
_diffrn_reflns_av_unetI/netI     0.0855
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.567
_diffrn_reflns_theta_max         28.431
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7153
_reflns_number_gt                4230
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker Apex 2'
_computing_cell_refinement       'Bruker Apex 2'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'Shelxt (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0779P)²+16.3088P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7153
_refine_ls_number_parameters     393
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1876
_refine_ls_wR_factor_gt          0.1358
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cu Cu 0.71475(2) 0.44766(6) 0.62795(2) 0.02093(17) Uani 1 1 d . . . . .
Cl2 Cl 0.77726(5) 0.55442(12) 0.58591(5) 0.0287(3) Uani 1 1 d . . . . .
Cl1 Cl 0.74062(5) 0.44232(13) 0.72355(4) 0.0335(3) Uani 1 1 d . . . . .
O1 O 0.64220(11) 0.2434(3) 0.47390(11) 0.0254(7) Uani 1 1 d . . . . .
N1 N 0.67801(14) 0.6355(4) 0.61950(14) 0.0232(8) Uani 1 1 d . . . . .
N2 N 0.65614(14) 0.4076(4) 0.55225(14) 0.0221(8) Uani 1 1 d . . . . .
N3 N 0.73100(14) 0.2437(4) 0.61573(14) 0.0222(8) Uani 1 1 d . . . . .
N4 N 0.58655(14) 0.5218(4) 0.48701(14) 0.0229(8) Uani 1 1 d . . . . .
N5 N 0.52653(15) 0.5027(4) 0.39710(14) 0.0235(8) Uani 1 1 d . . . . .
N6 N 0.54447(15) 0.6263(4) 0.31960(15) 0.0278(9) Uani 1 1 d . . . . .
N7 N 0.60309(15) 0.6456(4) 0.41451(14) 0.0251(8) Uani 1 1 d . . . . .
N8 N 0.47138(16) 0.4952(4) 0.30378(16) 0.0312(9) Uani 1 1 d . . . . .
H8A H 0.4606 0.5387 0.2706 0.037 Uiso 1 1 calc R U . . .
C1 C 0.68639(18) 0.7380(5) 0.65968(18) 0.0257(10) Uani 1 1 d . . . . .
H1A H 0.7116 0.7227 0.6956 0.031 Uiso 1 1 calc R U . . .
C2 C 0.65947(19) 0.8635(5) 0.65018(19) 0.0289(10) Uani 1 1 d . . . . .
H2A H 0.6666 0.9349 0.6788 0.035 Uiso 1 1 calc R U . . .
C3 C 0.6219(2) 0.8847(5) 0.5985(2) 0.0356(12) Uani 1 1 d . . . . .
H3A H 0.6024 0.9700 0.5914 0.043 Uiso 1 1 calc R U . . .
C4 C 0.61327(19) 0.7801(5) 0.55723(18) 0.0314(11) Uani 1 1 d . . . . .
H4A H 0.5874 0.7923 0.5215 0.038 Uiso 1 1 calc R U . . .
C5 C 0.64253(17) 0.6577(5) 0.56836(16) 0.0225(9) Uani 1 1 d . . . . .
C6 C 0.63901(17) 0.5441(4) 0.52356(17) 0.0224(9) Uani 1 1 d . . . . .
H6A H 0.6614 0.5706 0.4998 0.027 Uiso 1 1 calc R U . . .
C7 C 0.67880(16) 0.3089(4) 0.51968(17) 0.0209(9) Uani 1 1 d . . . . .
H7A H 0.7032 0.3634 0.5046 0.025 Uiso 1 1 calc R U . . .
C8 C 0.70920(17) 0.1979(5) 0.56168(17) 0.0221(9) Uani 1 1 d . . . . .
C9 C 0.71698(18) 0.0613(5) 0.54486(18) 0.0247(10) Uani 1 1 d . . . . .
H9A H 0.7010 0.0315 0.5067 0.030 Uiso 1 1 calc R U . . .
C10 C 0.74844(19) -0.0318(5) 0.58455(19) 0.0295(11) Uani 1 1 d . . . . .
H10A H 0.7550 -0.1251 0.5737 0.035 Uiso 1 1 calc R U . . .
C11 C 0.77017(19) 0.0154(5) 0.64068(19) 0.0294(11) Uani 1 1 d . . . . .
H11A H 0.7917 -0.0454 0.6689 0.035 Uiso 1 1 calc R U . . .
C12 C 0.75965(17) 0.1527(5) 0.65433(18) 0.0256(10) Uani 1 1 d . . . . .
H12A H 0.7734 0.1835 0.6927 0.031 Uiso 1 1 calc R U . . .
C13 C 0.60798(16) 0.3491(5) 0.56052(16) 0.0224(9) Uani 1 1 d . . . . .
H13A H 0.6040 0.3836 0.5969 0.027 Uiso 1 1 calc R U . . .
H13B H 0.6089 0.2440 0.5612 0.027 Uiso 1 1 calc R U . . .
C14 C 0.56297(18) 0.4030(5) 0.50912(18) 0.0262(10) Uani 1 1 d . . . . .
H14A H 0.5508 0.3277 0.4800 0.031 Uiso 1 1 calc R U . . .
H14B H 0.5337 0.4362 0.5215 0.031 Uiso 1 1 calc R U . . .
C15 C 0.57172(16) 0.5576(4) 0.43004(17) 0.0202(9) Uani 1 1 d . . . . .
C16 C 0.51556(17) 0.5429(4) 0.34171(17) 0.0221(9) Uani 1 1 d . . . . .
C17 C 0.58740(17) 0.6765(5) 0.35747(17) 0.0238(10) Uani 1 1 d . . . . .
C19 C 0.44009(19) 0.3777(5) 0.31320(19) 0.0313(11) Uani 1 1 d . . . . .
H19A H 0.4277 0.4012 0.3463 0.038 Uiso 1 1 calc R U . . .
C20 C 0.4711(2) 0.2406(5) 0.3260(2) 0.0361(12) Uani 1 1 d . . . . .
H20A H 0.5015 0.2546 0.3593 0.054 Uiso 1 1 calc R U . . .
H20B H 0.4821 0.2144 0.2930 0.054 Uiso 1 1 calc R U . . .
H20C H 0.4498 0.1645 0.3339 0.054 Uiso 1 1 calc R U . . .
C21 C 0.3941(2) 0.3653(6) 0.2599(2) 0.0437(14) Uani 1 1 d . . . . .
H21A H 0.3736 0.4525 0.2549 0.066 Uiso 1 1 calc R U . . .
H21B H 0.3729 0.2841 0.2637 0.066 Uiso 1 1 calc R U . . .
H21C H 0.4061 0.3510 0.2267 0.066 Uiso 1 1 calc R U . . .
N9 N 0.6154(7) 0.7732(16) 0.3400(7) 0.0237(18) Uani 0.542(8) 1 d D U P A 1
H9B H 0.6433 0.8051 0.3659 0.028 Uiso 0.542(8) 1 calc R U P A 1
C23 C 0.6043(7) 0.8314(15) 0.2820(8) 0.035(2) Uani 0.542(8) 1 d D U P A 1
H23A H 0.5687 0.8031 0.2590 0.042 Uiso 0.542(8) 1 calc R U P A 1
C24 C 0.6423(5) 0.7801(13) 0.2513(6) 0.046(3) Uani 0.542(8) 1 d D U P A 1
H24A H 0.6433 0.6760 0.2515 0.070 Uiso 0.542(8) 1 calc R U P A 1
H24B H 0.6767 0.8173 0.2710 0.070 Uiso 0.542(8) 1 calc R U P A 1
H24C H 0.6311 0.8143 0.2118 0.070 Uiso 0.542(8) 1 calc R U P A 1
C25 C 0.6071(5) 0.9957(11) 0.2869(4) 0.052(2) Uani 0.542(8) 1 d D U P A 1
H25A H 0.5822 1.0292 0.3054 0.078 Uiso 0.542(8) 1 calc R U P A 1
H25B H 0.5990 1.0375 0.2487 0.078 Uiso 0.542(8) 1 calc R U P A 1
H25C H 0.6418 1.0243 0.3097 0.078 Uiso 0.542(8) 1 calc R U P A 1
N9A N 0.6205(9) 0.7529(19) 0.3368(8) 0.0237(18) Uani 0.458(8) 1 d D . P A 2
H9AA H 0.6523 0.7703 0.3580 0.028 Uiso 0.458(8) 1 calc R U P A 2
C23A C 0.6006(8) 0.805(2) 0.2775(9) 0.035(2) Uani 0.458(8) 1 d D . P A 2
H23B H 0.5835 0.7233 0.2528 0.042 Uiso 0.458(8) 1 calc R U P A 2
C24A C 0.6477(6) 0.8491(16) 0.2600(7) 0.046(3) Uani 0.458(8) 1 d D . P A 2
H24D H 0.6744 0.7759 0.2721 0.070 Uiso 0.458(8) 1 calc R U P A 2
H24E H 0.6611 0.9396 0.2783 0.070 Uiso 0.458(8) 1 calc R U P A 2
H24F H 0.6377 0.8600 0.2185 0.070 Uiso 0.458(8) 1 calc R U P A 2
C25A C 0.5608(6) 0.9264(13) 0.2695(5) 0.052(2) Uani 0.458(8) 1 d D . P A 2
H25D H 0.5316 0.8936 0.2813 0.078 Uiso 0.458(8) 1 calc R U P A 2
H25E H 0.5488 0.9546 0.2293 0.078 Uiso 0.458(8) 1 calc R U P A 2
H25F H 0.5770 1.0080 0.2929 0.078 Uiso 0.458(8) 1 calc R U P A 2
C26 C 0.64519(19) 0.2785(5) 0.41811(18) 0.0308(11) Uani 1 1 d . . . . .
H26A H 0.6127 0.2532 0.3892 0.046 Uiso 1 1 calc R U . . .
H26B H 0.6735 0.2255 0.4110 0.046 Uiso 1 1 calc R U . . .
H26C H 0.6513 0.3807 0.4162 0.046 Uiso 1 1 calc R U . . .
N1S N 0.5189(3) 0.1347(9) 0.5691(4) 0.089(3) Uani 0.802(7) 1 d D U P B 1
C1S C 0.4821(4) 0.0755(10) 0.5679(4) 0.058(3) Uani 0.802(7) 1 d D U P B 1
C2S C 0.4374(3) 0.0129(7) 0.5740(3) 0.0429(18) Uani 0.802(7) 1 d D U P B 1
H2S1 H 0.4444 -0.0224 0.6131 0.064 Uiso 0.802(7) 1 calc R U P B 1
H2S2 H 0.4267 -0.0664 0.5472 0.064 Uiso 0.802(7) 1 calc R U P B 1
H2S3 H 0.4098 0.0839 0.5661 0.064 Uiso 0.802(7) 1 calc R U P B 1
N1SA N 0.5190(12) 0.028(3) 0.5053(15) 0.089(3) Uani 0.198(7) 1 d D . P B 2
C1SA C 0.4965(13) 0.012(3) 0.5400(11) 0.058(3) Uani 0.198(7) 1 d D . P B 2
C2SA C 0.4934(18) 0.093(4) 0.5888(13) 0.0429(18) Uani 0.198(7) 1 d D . P B 2
H2S4 H 0.4727 0.0409 0.6083 0.064 Uiso 0.198(7) 1 calc R U P B 2
H2S5 H 0.4774 0.1853 0.5760 0.064 Uiso 0.198(7) 1 calc R U P B 2
H2S6 H 0.5282 0.1079 0.6151 0.064 Uiso 0.198(7) 1 calc R U P B 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
Cu N1 2.012(4) . ?
Cu N3 2.013(4) . ?
Cu N2 2.085(3) . ?
Cu Cl1 2.2422(13) . ?
Cu Cl2 2.4675(13) . ?
O1 C7 1.399(5) . ?
O1 C26 1.441(5) . ?
N1 C5 1.348(5) . ?
N1 C1 1.350(5) . ?
N2 C6 1.472(5) . ?
N2 C7 1.482(5) . ?
N2 C13 1.497(6) . ?
N3 C12 1.339(5) . ?
N3 C8 1.352(5) . ?
N4 C15 1.378(5) . ?
N4 C6 1.454(5) . ?
N4 C14 1.475(6) . ?
N5 C15 1.353(5) . ?
N5 C16 1.358(5) . ?
N6 C17 1.340(5) . ?
N6 C16 1.342(6) . ?
N7 C15 1.330(6) . ?
N7 C17 1.369(5) . ?
N8 C16 1.355(5) . ?
N8 C19 1.459(6) . ?
N8 H8A 0.8800 . ?
C1 C2 1.373(6) . ?
C1 H1A 0.9500 . ?
C2 C3 1.382(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.382(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.380(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.518(6) . ?
C6 H6A 1.0000 . ?
C7 C8 1.524(6) . ?
C7 H7A 1.0000 . ?
C8 C9 1.386(6) . ?
C9 C10 1.395(6) . ?
C9 H9A 0.9500 . ?
C10 C11 1.399(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.387(7) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.553(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C17 N9A 1.37(2) . ?
C17 N9 1.342(17) . ?
C19 C21 1.517(6) . ?
C19 C20 1.523(7) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N9 C23 1.474(10) . ?
N9 H9B 0.8800 . ?
C23 C24 1.536(13) . ?
C23 C25 1.551(16) . ?
C23 H23A 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
N9A C23A 1.475(13) . ?
N9A H9AA 0.8800 . ?
C23A C24A 1.535(16) . ?
C23A C25A 1.550(15) . ?
C23A H23B 1.0000 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N1S C1S 1.141(12) . ?
C1S C2S 1.407(13) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
N1SA N1SA 1.12(6) 5_656 ?
N1SA C1SA 1.13(4) 5_656 ?
N1SA C1SA 1.21(2) . ?
C1SA N1SA 1.13(4) 5_656 ?
C1SA C2SA 1.45(2) . ?
C2SA H2S4 0.9800 . ?
C2SA H2S5 0.9800 . ?
C2SA H2S6 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu N3 161.46(14) . . ?
N1 Cu N2 81.10(14) . . ?
N3 Cu N2 80.64(14) . . ?
N1 Cu Cl1 96.55(10) . . ?
N3 Cu Cl1 97.09(10) . . ?
N2 Cu Cl1 147.46(11) . . ?
N1 Cu Cl2 89.22(11) . . ?
N3 Cu Cl2 96.44(11) . . ?
N2 Cu Cl2 97.90(11) . . ?
Cl1 Cu Cl2 114.57(5) . . ?
C7 O1 C26 115.6(3) . . ?
C5 N1 C1 119.1(4) . . ?
C5 N1 Cu 115.1(3) . . ?
C1 N1 Cu 125.8(3) . . ?
C6 N2 C7 114.3(3) . . ?
C6 N2 C13 102.9(3) . . ?
C7 N2 C13 112.0(3) . . ?
C6 N2 Cu 108.4(2) . . ?
C7 N2 Cu 105.3(2) . . ?
C13 N2 Cu 114.1(2) . . ?
C12 N3 C8 118.7(4) . . ?
C12 N3 Cu 127.7(3) . . ?
C8 N3 Cu 113.7(3) . . ?
C15 N4 C6 121.3(4) . . ?
C15 N4 C14 122.5(3) . . ?
C6 N4 C14 109.9(3) . . ?
C15 N5 C16 112.0(4) . . ?
C17 N6 C16 114.9(4) . . ?
C15 N7 C17 113.7(4) . . ?
C16 N8 C19 125.6(4) . . ?
C16 N8 H8A 117.2 . . ?
C19 N8 H8A 117.2 . . ?
N1 C1 C2 121.9(4) . . ?
N1 C1 H1A 119.1 . . ?
C2 C1 H1A 119.1 . . ?
C1 C2 C3 119.2(4) . . ?
C1 C2 H2A 120.4 . . ?
C3 C2 H2A 120.4 . . ?
C2 C3 C4 119.0(5) . . ?
C2 C3 H3A 120.5 . . ?
C4 C3 H3A 120.5 . . ?
C5 C4 C3 119.4(4) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
N1 C5 C4 121.3(4) . . ?
N1 C5 C6 115.9(4) . . ?
C4 C5 C6 122.7(4) . . ?
N4 C6 N2 106.1(3) . . ?
N4 C6 C5 112.4(4) . . ?
N2 C6 C5 109.0(3) . . ?
N4 C6 H6A 109.7 . . ?
N2 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
O1 C7 N2 113.5(3) . . ?
O1 C7 C8 110.5(3) . . ?
N2 C7 C8 107.0(3) . . ?
O1 C7 H7A 108.6 . . ?
N2 C7 H7A 108.6 . . ?
C8 C7 H7A 108.6 . . ?
N3 C8 C9 122.0(4) . . ?
N3 C8 C7 115.6(4) . . ?
C9 C8 C7 122.3(4) . . ?
C8 C9 C10 119.4(4) . . ?
C8 C9 H9A 120.3 . . ?
C10 C9 H9A 120.3 . . ?
C9 C10 C11 118.4(4) . . ?
C9 C10 H10A 120.8 . . ?
C11 C10 H10A 120.8 . . ?
C12 C11 C10 118.6(4) . . ?
C12 C11 H11A 120.7 . . ?
C10 C11 H11A 120.7 . . ?
N3 C12 C11 122.9(4) . . ?
N3 C12 H12A 118.6 . . ?
C11 C12 H12A 118.6 . . ?
N2 C13 C14 106.1(3) . . ?
N2 C13 H13A 110.5 . . ?
C14 C13 H13A 110.5 . . ?
N2 C13 H13B 110.5 . . ?
C14 C13 H13B 110.5 . . ?
H13A C13 H13B 108.7 . . ?
N4 C14 C13 102.9(3) . . ?
N4 C14 H14A 111.2 . . ?
C13 C14 H14A 111.2 . . ?
N4 C14 H14B 111.2 . . ?
C13 C14 H14B 111.2 . . ?
H14A C14 H14B 109.1 . . ?
N7 C15 N5 127.9(4) . . ?
N7 C15 N4 115.6(4) . . ?
N5 C15 N4 116.4(4) . . ?
N6 C16 N8 115.1(4) . . ?
N6 C16 N5 126.6(4) . . ?
N8 C16 N5 118.3(4) . . ?
N6 C17 N9A 117.5(9) . . ?
N6 C17 N9 118.6(8) . . ?
N6 C17 N7 124.8(4) . . ?
N9A C17 N7 117.4(9) . . ?
N9 C17 N7 116.4(8) . . ?
N8 C19 C21 106.9(4) . . ?
N8 C19 C20 111.0(4) . . ?
C21 C19 C20 111.9(4) . . ?
N8 C19 H19A 109.0 . . ?
C21 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 N9 C23 126.5(15) . . ?
C17 N9 H9B 116.7 . . ?
C23 N9 H9B 116.7 . . ?
N9 C23 C24 113.1(11) . . ?
N9 C23 C25 107.6(12) . . ?
C24 C23 C25 109.2(12) . . ?
N9 C23 H23A 108.9 . . ?
C24 C23 H23A 108.9 . . ?
C25 C23 H23A 108.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C17 N9A C23A 117.3(17) . . ?
C17 N9A H9AA 121.3 . . ?
C23A N9A H9AA 121.3 . . ?
N9A C23A C24A 106.5(16) . . ?
N9A C23A C25A 113.5(13) . . ?
C24A C23A C25A 112.2(14) . . ?
N9A C23A H23B 108.1 . . ?
C24A C23A H23B 108.1 . . ?
C25A C23A H23B 108.1 . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23A C25A H25D 109.5 . . ?
C23A C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C23A C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
O1 C26 H26A 109.5 . . ?
O1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1S C1S C2S 171.4(13) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
N1SA N1SA C1SA 65(3) 5_656 5_656 ?
N1SA N1SA C1SA 58(3) 5_656 . ?
C1SA N1SA C1SA 123(3) 5_656 . ?
N1SA C1SA N1SA 57(3) 5_656 . ?
N1SA C1SA C2SA 154(4) 5_656 . ?
N1SA C1SA C2SA 134(3) . . ?
C1SA C2SA H2S4 109.5 . . ?
C1SA C2SA H2S5 109.5 . . ?
H2S4 C2SA H2S5 109.5 . . ?
C1SA C2SA H2S6 109.5 . . ?
H2S4 C2SA H2S6 109.5 . . ?
H2S5 C2SA H2S6 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 0.6(7) . . . . ?
Cu N1 C1 C2 179.9(3) . . . . ?
N1 C1 C2 C3 1.4(7) . . . . ?
C1 C2 C3 C4 -1.4(7) . . . . ?
C2 C3 C4 C5 -0.6(8) . . . . ?
C1 N1 C5 C4 -2.7(7) . . . . ?
Cu N1 C5 C4 177.9(4) . . . . ?
C1 N1 C5 C6 174.2(4) . . . . ?
Cu N1 C5 C6 -5.1(5) . . . . ?
C3 C4 C5 N1 2.7(7) . . . . ?
C3 C4 C5 C6 -174.0(5) . . . . ?
C15 N4 C6 N2 -128.3(4) . . . . ?
C14 N4 C6 N2 24.4(5) . . . . ?
C15 N4 C6 C5 112.6(4) . . . . ?
C14 N4 C6 C5 -94.7(4) . . . . ?
C7 N2 C6 N4 87.1(4) . . . . ?
C13 N2 C6 N4 -34.6(4) . . . . ?
Cu N2 C6 N4 -155.8(3) . . . . ?
C7 N2 C6 C5 -151.6(3) . . . . ?
C13 N2 C6 C5 86.8(4) . . . . ?
Cu N2 C6 C5 -34.5(4) . . . . ?
N1 C5 C6 N4 144.5(4) . . . . ?
C4 C5 C6 N4 -38.6(6) . . . . ?
N1 C5 C6 N2 27.1(5) . . . . ?
C4 C5 C6 N2 -156.0(4) . . . . ?
C26 O1 C7 N2 115.5(4) . . . . ?
C26 O1 C7 C8 -124.2(4) . . . . ?
C6 N2 C7 O1 -75.5(4) . . . . ?
C13 N2 C7 O1 41.0(4) . . . . ?
Cu N2 C7 O1 165.7(3) . . . . ?
C6 N2 C7 C8 162.3(3) . . . . ?
C13 N2 C7 C8 -81.2(4) . . . . ?
Cu N2 C7 C8 43.5(3) . . . . ?
C12 N3 C8 C9 -2.0(6) . . . . ?
Cu N3 C8 C9 178.5(3) . . . . ?
C12 N3 C8 C7 -177.8(4) . . . . ?
Cu N3 C8 C7 2.7(5) . . . . ?
O1 C7 C8 N3 -156.2(4) . . . . ?
N2 C7 C8 N3 -32.1(5) . . . . ?
O1 C7 C8 C9 28.0(6) . . . . ?
N2 C7 C8 C9 152.1(4) . . . . ?
N3 C8 C9 C10 -0.4(7) . . . . ?
C7 C8 C9 C10 175.1(4) . . . . ?
C8 C9 C10 C11 1.5(7) . . . . ?
C9 C10 C11 C12 -0.3(7) . . . . ?
C8 N3 C12 C11 3.4(7) . . . . ?
Cu N3 C12 C11 -177.2(3) . . . . ?
C10 C11 C12 N3 -2.3(7) . . . . ?
C6 N2 C13 C14 32.1(4) . . . . ?
C7 N2 C13 C14 -91.1(4) . . . . ?
Cu N2 C13 C14 149.3(3) . . . . ?
C15 N4 C14 C13 148.5(4) . . . . ?
C6 N4 C14 C13 -3.8(5) . . . . ?
N2 C13 C14 N4 -17.7(4) . . . . ?
C17 N7 C15 N5 -3.1(6) . . . . ?
C17 N7 C15 N4 179.0(4) . . . . ?
C16 N5 C15 N7 2.7(6) . . . . ?
C16 N5 C15 N4 -179.4(4) . . . . ?
C6 N4 C15 N7 -17.1(6) . . . . ?
C14 N4 C15 N7 -166.3(4) . . . . ?
C6 N4 C15 N5 164.8(4) . . . . ?
C14 N4 C15 N5 15.5(6) . . . . ?
C17 N6 C16 N8 178.2(4) . . . . ?
C17 N6 C16 N5 -2.2(7) . . . . ?
C19 N8 C16 N6 163.9(4) . . . . ?
C19 N8 C16 N5 -15.7(7) . . . . ?
C15 N5 C16 N6 0.2(6) . . . . ?
C15 N5 C16 N8 179.8(4) . . . . ?
C16 N6 C17 N9A 174.9(9) . . . . ?
C16 N6 C17 N9 -172.7(8) . . . . ?
C16 N6 C17 N7 1.7(7) . . . . ?
C15 N7 C17 N6 0.7(6) . . . . ?
C15 N7 C17 N9A -172.5(9) . . . . ?
C15 N7 C17 N9 175.1(8) . . . . ?
C16 N8 C19 C21 178.7(5) . . . . ?
C16 N8 C19 C20 -58.9(6) . . . . ?
N6 C17 N9 C23 -0.7(17) . . . . ?
N7 C17 N9 C23 -175.5(11) . . . . ?
C17 N9 C23 C24 -109.7(17) . . . . ?
C17 N9 C23 C25 129.6(15) . . . . ?
N6 C17 N9A C23A 15.2(18) . . . . ?
N7 C17 N9A C23A -171.0(11) . . . . ?
C17 N9A C23A C24A -165.0(15) . . . . ?
C17 N9A C23A C25A 71(2) . . . . ?
C1SA N1SA C1SA N1SA 0.006(11) 5_656 . . 5_656 ?
N1SA N1SA C1SA C2SA -149(5) 5_656 . . . ?
C1SA N1SA C1SA C2SA -149(5) 5_656 . . . ?

_refine_diff_density_max         0.917
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.124

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

data_3-L-H
_database_code_depnum_ccdc_archive 'CCDC 1895746'
loop_
_audit_author_name
_audit_author_address
'Raja Angamuthu'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2019-02-06 deposited with the CCDC.	2019-10-11 downloaded from the CCDC.
;
_audit_creation_date             2018-09-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C23 H31 N9'
_chemical_formula_sum            'C23 H31 N9'
_chemical_formula_weight         433.57
_chemical_absolute_configuration ?
_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'

_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      orthorhombic
_space_group_IT_number           45
_space_group_name_H-M_alt        'I b a 2'
_space_group_name_Hall           'I 2 -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1, -y+1, z+1/2'
'-x+1, y+1, z+1/2'

_cell_length_a                   21.678(2)
_cell_length_b                   11.7948(13)
_cell_length_c                   17.695(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4524.4(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9828
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.298
_cell_measurement_theta_min      2.302
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.994
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1344 before and 0.0753 after correction. The Ratio of minimum to maximum transmission is 0.7625. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25154
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.123
_diffrn_reflns_theta_max         25.123
_diffrn_reflns_theta_min         2.972
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.928
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                3452
_reflns_number_total             4016
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 1471 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5(10)
_refine_ls_extinction_coef       0.0023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4016
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+4.7099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1129
_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. Uiso/Uaniso restraints and constraints
C24 \\sim C22 \\sim C25 \\sim C23: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
3. Others
 Fixed Sof: C24(0.5) H24A(0.5) H24B(0.5) H24C(0.5) C22(0.5) H22A(0.5)
 H22B(0.5) H22C(0.5) C25(0.5) H25A(0.5) H25B(0.5) H25C(0.5) C23(0.5) H23A(0.5)
 H23B(0.5) H23C(0.5) H21(0.5) H21A(0.5)
4.a Ternary CH refined with riding coordinates:
 C6(H6), C18(H18), C21(H21), C21(H21A)
4.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C7(H7A,H7B)
4.c Aromatic/amide H refined with riding coordinates:
 N8(H8), N9(H9), C4(H4), C9(H9A), C3(H3), C12(H12), C2(H2), C1(H1), C11(H11),
 C10(H10)
4.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C24(H24A,H24B,H24C), C22(H22A,H22B,
 H22C), C25(H25A,H25B,H25C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
N7 N 0.25515(14) 0.4409(3) 0.56217(17) 0.0218(7) Uani 1 1 d . . . . .
N8 N 0.17710(13) 0.5400(3) 0.61967(19) 0.0249(8) Uani 1 1 d . . . . .
H8 H 0.199344 0.599054 0.611444 0.030 Uiso 1 1 calc R . . . .
N6 N 0.16595(13) 0.3468(3) 0.61336(18) 0.0210(7) Uani 1 1 d . . . . .
N2 N 0.40945(14) 0.2656(3) 0.43784(18) 0.0258(8) Uani 1 1 d . . . . .
N5 N 0.24558(14) 0.2392(3) 0.55255(17) 0.0225(8) Uani 1 1 d . . . . .
N9 N 0.16349(13) 0.1518(3) 0.60884(19) 0.0242(8) Uani 1 1 d . . . . .
H9 H 0.180107 0.089297 0.594336 0.029 Uiso 1 1 calc R . . . .
N1 N 0.29820(15) 0.2769(3) 0.33573(19) 0.0285(8) Uani 1 1 d . . . . .
N4 N 0.32442(14) 0.3347(3) 0.49481(18) 0.0235(8) Uani 1 1 d . . . . .
C16 C 0.19182(16) 0.2495(3) 0.5914(2) 0.0217(9) Uani 1 1 d . . . . .
C15 C 0.27309(16) 0.3387(3) 0.5379(2) 0.0203(9) Uani 1 1 d . . . . .
C17 C 0.19967(16) 0.4387(3) 0.5985(2) 0.0213(9) Uani 1 1 d . . . . .
N3 N 0.53945(17) 0.1300(4) 0.4277(2) 0.0389(10) Uani 1 1 d . . . . .
C4 C 0.28029(17) 0.0920(4) 0.3867(2) 0.0299(10) Uani 1 1 d . . . . .
H4 H 0.285233 0.041570 0.426636 0.036 Uiso 1 1 calc R . . . .
C5 C 0.30580(16) 0.1989(4) 0.3905(2) 0.0239(9) Uani 1 1 d . . . . .
C9 C 0.53553(17) 0.2967(4) 0.3511(2) 0.0302(10) Uani 1 1 d . . . . .
H9A H 0.512604 0.346670 0.321780 0.036 Uiso 1 1 calc R . . . .
C8 C 0.50806(17) 0.2080(4) 0.3853(2) 0.0278(9) Uani 1 1 d . . . . .
C3 C 0.24732(19) 0.0599(4) 0.3233(2) 0.0314(10) Uani 1 1 d . . . . .
H3 H 0.230581 -0.012390 0.319107 0.038 Uiso 1 1 calc R . . . .
C6 C 0.34627(16) 0.2326(4) 0.4572(2) 0.0240(9) Uani 1 1 d . . . . .
H6 H 0.347461 0.170106 0.493741 0.029 Uiso 1 1 calc R . . . .
C12 C 0.60216(19) 0.1463(4) 0.4357(2) 0.0359(11) Uani 1 1 d . . . . .
H12 H 0.625054 0.094635 0.463841 0.043 Uiso 1 1 calc R . . . .
C13 C 0.40887(18) 0.3866(4) 0.4214(2) 0.0288(10) Uani 1 1 d . . . . .
H13A H 0.395296 0.400987 0.370054 0.035 Uiso 1 1 calc R . . . .
H13B H 0.449392 0.419752 0.428603 0.035 Uiso 1 1 calc R . . . .
C2 C 0.24005(17) 0.1397(4) 0.2660(2) 0.0320(11) Uani 1 1 d . . . . .
H2 H 0.218328 0.121990 0.222245 0.038 Uiso 1 1 calc R . . . .
C14 C 0.36289(17) 0.4330(4) 0.4786(2) 0.0267(9) Uani 1 1 d . . . . .
H14A H 0.383602 0.459793 0.523743 0.032 Uiso 1 1 calc R . . . .
H14B H 0.338762 0.494323 0.457162 0.032 Uiso 1 1 calc R . . . .
C1 C 0.26585(17) 0.2456(4) 0.2757(2) 0.0310(10) Uani 1 1 d . . . . .
H1 H 0.260149 0.298720 0.237463 0.037 Uiso 1 1 calc R . . . .
C11 C 0.63143(18) 0.2371(4) 0.4032(2) 0.0346(11) Uani 1 1 d . . . . .
H11 H 0.673557 0.248091 0.409862 0.042 Uiso 1 1 calc R . . . .
C7 C 0.43885(17) 0.1950(4) 0.3802(2) 0.0290(10) Uani 1 1 d . . . . .
H7A H 0.424782 0.217734 0.330460 0.035 Uiso 1 1 calc R . . . .
H7B H 0.427607 0.116216 0.387903 0.035 Uiso 1 1 calc R . . . .
C18 C 0.10551(17) 0.1465(4) 0.6515(2) 0.0290(10) Uani 1 1 d . . . . .
H18 H 0.105516 0.208266 0.688535 0.035 Uiso 1 1 calc R . . . .
C20 C 0.10271(19) 0.0353(4) 0.6940(2) 0.0336(11) Uani 1 1 d . . . . .
H20A H 0.104765 -0.026473 0.658733 0.050 Uiso 1 1 calc GR . . . .
H20B H 0.064740 0.031113 0.721751 0.050 Uiso 1 1 calc GR . . . .
H20C H 0.136851 0.030690 0.728391 0.050 Uiso 1 1 calc GR . . . .
C19 C 0.04992(17) 0.1621(4) 0.5998(3) 0.0381(11) Uani 1 1 d . . . . .
H19A H 0.054375 0.231303 0.571729 0.057 Uiso 1 1 calc GR . . . .
H19B H 0.013004 0.165440 0.629633 0.057 Uiso 1 1 calc GR . . . .
H19C H 0.047387 0.099361 0.565331 0.057 Uiso 1 1 calc GR . . . .
C10 C 0.5970(2) 0.3120(5) 0.3601(3) 0.0426(12) Uani 1 1 d . . . . .
H10 H 0.616281 0.373385 0.337175 0.051 Uiso 1 1 calc R . . . .
C24 C 0.1144(3) 0.5229(8) 0.7362(4) 0.027(2) Uani 0.5 1 d . U P A 1
H24A H 0.127431 0.445448 0.741361 0.041 Uiso 0.5 1 calc GR . P A 1
H24B H 0.072930 0.530576 0.754435 0.041 Uiso 0.5 1 calc GR . P A 1
H24C H 0.141280 0.571002 0.764964 0.041 Uiso 0.5 1 calc GR . P A 1
C22 C 0.0968(4) 0.6841(8) 0.6460(6) 0.033(2) Uani 0.5 1 d . U P A 1
H22A H 0.128001 0.732668 0.666823 0.049 Uiso 0.5 1 calc GR . P A 1
H22B H 0.058494 0.696788 0.671896 0.049 Uiso 0.5 1 calc GR . P A 1
H22C H 0.091695 0.700664 0.593232 0.049 Uiso 0.5 1 calc GR . P A 1
C25 C 0.0629(4) 0.5400(9) 0.6037(6) 0.044(2) Uani 0.5 1 d . U P A 2
H25A H 0.065068 0.594509 0.563499 0.065 Uiso 0.5 1 calc GR . P A 2
H25B H 0.025204 0.550473 0.631339 0.065 Uiso 0.5 1 calc GR . P A 2
H25C H 0.063876 0.464841 0.582899 0.065 Uiso 0.5 1 calc GR . P A 2
C23 C 0.1186(5) 0.6629(10) 0.6935(8) 0.059(4) Uani 0.5 1 d . U P A 2
H23A H 0.151549 0.663138 0.729724 0.088 Uiso 0.5 1 calc GR . P A 2
H23B H 0.080098 0.675615 0.718896 0.088 Uiso 0.5 1 calc GR . P A 2
H23C H 0.125332 0.721985 0.657068 0.088 Uiso 0.5 1 calc GR . P A 2
C21 C 0.11686(17) 0.5559(4) 0.6559(2) 0.0286(10) Uani 1 1 d . . . . .
H21 H 0.086917 0.509031 0.628596 0.034 Uiso 0.5 1 calc R . P A 1
H21A H 0.113381 0.497789 0.695256 0.034 Uiso 0.5 1 calc R . 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
N7 C15 1.337(5) . ?
N7 C17 1.364(4) . ?
C24a H24A 0.9600 . ?
C24a H24B 0.9600 . ?
C24a H24C 0.9600 . ?
C22a H22A 0.9600 . ?
C22a H22B 0.9600 . ?
C22a H22C 0.9600 . ?
C25b H25A 0.9600 . ?
C25b H25B 0.9600 . ?
C25b H25C 0.9600 . ?
C23b H23A 0.9600 . ?
C23b H23B 0.9600 . ?
C23b H23C 0.9600 . ?
C22a C21 1.584(10) . ?
C23b C21 1.427(11) . ?
C24a C21 1.474(9) . ?
C25b C21 1.503(9) . ?
N8 H8 0.8600 . ?
N8 C17 1.344(5) . ?
N8 C21 1.467(5) . ?
N6 C16 1.336(5) . ?
N6 C17 1.333(5) . ?
N2 C6 1.465(5) . ?
N2 C13 1.457(6) . ?
N2 C7 1.462(5) . ?
N5 C16 1.358(5) . ?
N5 C15 1.342(5) . ?
N9 H9 0.8600 . ?
N9 C16 1.341(5) . ?
N9 C18 1.467(5) . ?
N1 C5 1.347(5) . ?
N1 C1 1.326(5) . ?
N4 C15 1.350(4) . ?
N4 C6 1.455(5) . ?
N4 C14 1.456(5) . ?
N3 C8 1.368(6) . ?
N3 C12 1.380(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(6) . ?
C4 C3 1.383(6) . ?
C5 C6 1.524(5) . ?
C9 H9A 0.9300 . ?
C9 C8 1.347(6) . ?
C9 C10 1.354(6) . ?
C8 C7 1.511(5) . ?
C3 H3 0.9300 . ?
C3 C2 1.392(6) . ?
C6 H6 0.9800 . ?
C12 H12 0.9300 . ?
C12 C11 1.371(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.522(5) . ?
C2 H2 0.9300 . ?
C2 C1 1.380(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C1 H1 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.385(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C18 H18 0.9800 . ?
C18 C20 1.513(6) . ?
C18 C19 1.524(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C10 H10 0.9300 . ?
C21 H21 0.9800 . ?
C21 H21A 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 N7 C17 113.0(3) . . ?
H24Aa C24a H24B 109.5 . . ?
H24Ba C24a H24C 109.5 . . ?
H24Aa C24a H24C 109.5 . . ?
H22Aa C22a H22B 109.5 . . ?
H22Aa C22a H22C 109.5 . . ?
C17 N8 H8 118.0 . . ?
C17 N8 C21 124.0(4) . . ?
C21 N8 H8 118.0 . . ?
C17 N6 C16 114.3(3) . . ?
C13 N2 C6 107.4(3) . . ?
C13 N2 C7 115.0(3) . . ?
H22Ba C22a H22C 109.5 . . ?
H25Ab C25b H25B 109.5 . . ?
H25Ab C25b H25C 109.5 . . ?
H25Bb C25b H25C 109.5 . . ?
H23Ab C23b H23B 109.5 . . ?
H23Bb C23b H23C 109.5 . . ?
H23Ab C23b H23C 109.5 . . ?
C7 N2 C6 114.8(3) . . ?
C15 N5 C16 113.6(3) . . ?
C16 N9 H9 118.4 . . ?
C16 N9 C18 123.2(4) . . ?
C18 N9 H9 118.4 . . ?
C1 N1 C5 116.8(4) . . ?
C15 N4 C6 123.7(3) . . ?
C15 N4 C14 123.8(3) . . ?
C6 N4 C14 112.5(3) . . ?
N6 C16 N5 125.8(4) . . ?
N6 C16 N9 118.6(3) . . ?
N9 C16 N5 115.6(4) . . ?
N7 C15 N5 126.7(3) . . ?
N7 C15 N4 116.9(3) . . ?
N5 C15 N4 116.4(3) . . ?
N8 C17 N7 115.8(4) . . ?
N6 C17 N7 126.3(4) . . ?
C23b C21 N8 107.1(5) . . ?
C24a C21 C22 110.5(6) . . ?
N6 C17 N8 117.9(3) . . ?
C8 N3 C12 116.9(4) . . ?
C23b C21 C25 114.7(7) . . ?
C5 C4 H4 120.1 . . ?
C24a C21 H21 107.6 . . ?
C22a C21 H21 107.6 . . ?
C5 C4 C3 119.8(4) . . ?
C3 C4 H4 120.1 . . ?
C25b C21 H21A 106.8 . . ?
N1 C5 C4 122.7(4) . . ?
C23b C21 H21A 106.8 . . ?
N1 C5 C6 116.7(4) . . ?
C4 C5 C6 120.5(4) . . ?
C8 C9 H9A 120.5 . . ?
C8 C9 C10 119.1(4) . . ?
C10 C9 H9A 120.5 . . ?
N3 C8 C7 117.3(4) . . ?
C9 C8 N3 123.3(4) . . ?
C9 C8 C7 119.4(4) . . ?
C4 C3 H3 121.2 . . ?
C4 C3 C2 117.7(4) . . ?
C2 C3 H3 121.2 . . ?
N2 C6 C5 115.2(3) . . ?
N2 C6 H6 109.3 . . ?
N4 C6 N2 101.0(3) . . ?
N4 C6 C5 112.5(3) . . ?
N4 C6 H6 109.3 . . ?
C5 C6 H6 109.3 . . ?
N3 C12 H12 119.3 . . ?
C11 C12 N3 121.4(4) . . ?
C11 C12 H12 119.3 . . ?
N2 C13 H13A 111.2 . . ?
N2 C13 H13B 111.2 . . ?
N2 C13 C14 103.0(3) . . ?
H13A C13 H13B 109.1 . . ?
C14 C13 H13A 111.2 . . ?
C14 C13 H13B 111.2 . . ?
C3 C2 H2 120.8 . . ?
C1 C2 C3 118.4(4) . . ?
C1 C2 H2 120.8 . . ?
N4 C14 C13 102.7(3) . . ?
N4 C14 H14A 111.2 . . ?
N4 C14 H14B 111.2 . . ?
C13 C14 H14A 111.2 . . ?
C13 C14 H14B 111.2 . . ?
H14A C14 H14B 109.1 . . ?
N1 C1 C2 124.5(4) . . ?
N1 C1 H1 117.8 . . ?
C2 C1 H1 117.8 . . ?
C12 C11 H11 120.7 . . ?
C12 C11 C10 118.7(4) . . ?
C10 C11 H11 120.7 . . ?
N2 C7 C8 109.5(3) . . ?
N2 C7 H7A 109.8 . . ?
N2 C7 H7B 109.8 . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
N9 C18 H18 108.2 . . ?
N9 C18 C20 109.1(3) . . ?
N9 C18 C19 111.3(3) . . ?
C20 C18 H18 108.2 . . ?
C20 C18 C19 111.8(4) . . ?
C19 C18 H18 108.2 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
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 . . ?
C9 C10 C11 120.7(5) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
N8 C21 C24 114.8(4) . . ?
N8 C21 C22 108.6(4) . . ?
N8 C21 C25 114.1(4) . . ?
N8 C21 H21 107.6 . . ?
N8 C21 H21A 106.8 . . ?
C21 C24a H24A 109.5 . . ?
C21 C24a H24B 109.5 . . ?
C21 C24a H24C 109.5 . . ?
C21 C22a H22A 109.5 . . ?
C21 C22a H22B 109.5 . . ?
C21 C22a H22C 109.5 . . ?
C21 C25b H25A 109.5 . . ?
C21 C25b H25B 109.5 . . ?
C21 C25b H25C 109.5 . . ?
C21 C23b H23A 109.5 . . ?
C21 C23b H23B 109.5 . . ?
C21 C23b H23C 109.5 . . ?

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

data_2-[Cu(ImdH)(H2O)Cl2](OTf)
_database_code_depnum_ccdc_archive 'CCDC 1895745'
loop_
_audit_author_name
_audit_author_address
'Raja Angamuthu'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2019-02-06 deposited with the CCDC.	2019-10-11 downloaded from the CCDC.
;
_audit_creation_date             2018-09-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H29 Cl2 Cu N8 O, C F3 O3 S, H2 O'
_chemical_formula_sum            'C18 H31 Cl2 Cu F3 N8 O5 S'
_chemical_formula_weight         663.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.9180(10)
_cell_length_b                   11.9455(8)
_cell_length_c                   16.2476(11)
_cell_angle_alpha                90
_cell_angle_beta                 110.940(2)
_cell_angle_gamma                90
_cell_volume                     2704.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9376
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      2.68
_shelx_estimated_absorpt_T_max   0.820
_shelx_estimated_absorpt_T_min   0.786
_exptl_absorpt_coefficient_mu    1.149
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0632 before and 0.0539 after correction. The Ratio of minimum to maximum transmission is 0.9407. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41974
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.293
_diffrn_reflns_theta_min         2.170
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5157
_reflns_number_total             6713
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.058
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.227
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         6713
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0471
_refine_ls_restrained_S_all      1.123
_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)+(0.0802P)²+4.2706P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1610
_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, All O(H,H) groups
2.a Free rotating group:
 O0AA(H0AA,H0AB)
2.b Rotating group:
 O1(H1A,H1B)
2.c Ternary CH refined with riding coordinates:
 N2(H2), C12(H12), C15(H15), C6(H6)
2.d Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
2.e Aromatic/amide H refined with riding coordinates:
 N7(H7), N8(H8), N5(H5), C4(H4), C3(H3), C2(H2A), C1(H1)
2.f Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.55882(3) 0.47317(3) 0.41074(3) 0.01661(13) Uani 1 1 d . . . . .
Cl1 Cl 0.43985(6) 0.34307(7) 0.34956(6) 0.01814(18) Uani 1 1 d . . . . .
Cl2 Cl 0.61448(6) 0.38810(7) 0.54352(6) 0.01988(19) Uani 1 1 d . . . . .
S1 S 0.67069(8) 1.08328(9) 0.23054(6) 0.0261(2) Uani 1 1 d . . . . .
F1 F 0.49568(18) 1.0213(2) 0.1330(2) 0.0428(7) Uani 1 1 d . . . . .
F2 F 0.6064(2) 0.9471(2) 0.09676(18) 0.0430(7) Uani 1 1 d . . . . .
F3 F 0.5682(2) 1.1197(3) 0.06460(18) 0.0455(7) Uani 1 1 d . . . . .
N7 N 0.4110(2) 1.0715(2) 0.34881(19) 0.0172(6) Uani 1 1 d . . . . .
H7 H 0.399011 1.143805 0.346402 0.021 Uiso 1 1 calc R . . . .
N8 N 0.7235(2) 1.1715(2) 0.50578(19) 0.0166(6) Uani 1 1 d . . . . .
H8 H 0.701243 1.240458 0.499510 0.020 Uiso 1 1 calc R . . . .
N6 N 0.6887(2) 0.9829(2) 0.48199(19) 0.0152(6) Uani 1 1 d . . . . .
N4 N 0.5242(2) 0.9311(2) 0.39961(18) 0.0158(6) Uani 1 1 d . . . . .
N5 N 0.5684(2) 1.1196(2) 0.42652(19) 0.0156(6) Uani 1 1 d . . . . .
H5 H 0.551711 1.190688 0.420138 0.019 Uiso 1 1 calc R . . . .
N1 N 0.5274(2) 0.5700(2) 0.30323(19) 0.0163(6) Uani 1 1 d . . . . .
N2 N 0.6222(2) 0.6158(2) 0.46969(19) 0.0170(6) Uani 1 1 d . . . . .
H2 H 0.614076 0.621983 0.528027 0.020 Uiso 1 1 calc R . . . .
N3 N 0.6448(2) 0.8020(2) 0.44461(19) 0.0166(6) Uani 1 1 d . . . . .
O4 O 0.6656(3) 0.9980(3) 0.2904(2) 0.0421(8) Uani 1 1 d . . . . .
O3 O 0.7576(2) 1.0819(3) 0.2116(2) 0.0380(8) Uani 1 1 d . . . . .
C12 C 0.3307(2) 0.9953(3) 0.3059(2) 0.0177(7) Uani 1 1 d . . . . .
H12 H 0.332950 0.932642 0.347415 0.021 Uiso 1 1 calc R . . . .
O2 O 0.6391(3) 1.1925(3) 0.2454(2) 0.0474(9) Uani 1 1 d . . . . .
C10 C 0.5010(2) 1.0382(3) 0.3911(2) 0.0148(6) Uani 1 1 d . . . . .
C14 C 0.3353(3) 0.9463(3) 0.2214(2) 0.0225(7) Uani 1 1 d . . . . .
H14A H 0.331797 1.006812 0.179603 0.034 Uiso 1 1 calc GR . . . .
H14B H 0.281358 0.894855 0.195541 0.034 Uiso 1 1 calc GR . . . .
H14C H 0.395846 0.905508 0.234349 0.034 Uiso 1 1 calc GR . . . .
C15 C 0.8266(3) 1.1552(3) 0.5532(2) 0.0188(7) Uani 1 1 d . . . . .
H15 H 0.836175 1.084293 0.587961 0.023 Uiso 1 1 calc R . . . .
C11 C 0.6622(2) 1.0900(3) 0.4721(2) 0.0144(6) Uani 1 1 d . . . . .
C9 C 0.6188(2) 0.9096(3) 0.4423(2) 0.0150(6) Uani 1 1 d . . . . .
C13 C 0.2381(3) 1.0611(3) 0.2886(2) 0.0223(7) Uani 1 1 d . . . . .
H13A H 0.234245 1.085799 0.344742 0.033 Uiso 1 1 calc GR . . . .
H13B H 0.182925 1.013097 0.257846 0.033 Uiso 1 1 calc GR . . . .
H13C H 0.237488 1.126473 0.252000 0.033 Uiso 1 1 calc GR . . . .
C4 C 0.5428(3) 0.7541(3) 0.2522(2) 0.0185(7) Uani 1 1 d . . . . .
H4 H 0.559576 0.830530 0.264864 0.022 Uiso 1 1 calc R . . . .
C5 C 0.5478(2) 0.6791(3) 0.3186(2) 0.0159(6) Uani 1 1 d . . . . .
C3 C 0.5125(3) 0.7139(3) 0.1665(2) 0.0223(7) Uani 1 1 d . . . . .
H3 H 0.506733 0.763330 0.119113 0.027 Uiso 1 1 calc R . . . .
C2 C 0.4905(3) 0.6012(3) 0.1503(2) 0.0230(8) Uani 1 1 d . . . . .
H2A H 0.469126 0.572698 0.091873 0.028 Uiso 1 1 calc R . . . .
C1 C 0.5003(3) 0.5312(3) 0.2206(2) 0.0196(7) Uani 1 1 d . . . . .
H1 H 0.487590 0.453569 0.210132 0.023 Uiso 1 1 calc R . . . .
C6 C 0.5742(2) 0.7121(3) 0.4150(2) 0.0155(6) Uani 1 1 d . . . . .
H6 H 0.515044 0.732230 0.427063 0.019 Uiso 1 1 calc R . . . .
C7 C 0.7253(2) 0.6322(3) 0.4834(2) 0.0188(7) Uani 1 1 d . . . . .
H7A H 0.739597 0.605350 0.431687 0.023 Uiso 1 1 calc R . . . .
H7B H 0.766715 0.591456 0.536412 0.023 Uiso 1 1 calc R . . . .
C8 C 0.7411(3) 0.7584(3) 0.4951(3) 0.0211(7) Uani 1 1 d . . . . .
H8A H 0.760(3) 0.783(4) 0.558(3) 0.025 Uiso 1 1 d R . . . .
C16 C 0.8633(3) 1.2525(4) 0.6165(3) 0.0335(10) Uani 1 1 d . . . . .
H16A H 0.849642 1.323026 0.583481 0.050 Uiso 1 1 calc GR . . . .
H16B H 0.932666 1.244876 0.647214 0.050 Uiso 1 1 calc GR . . . .
H16C H 0.831112 1.252398 0.659576 0.050 Uiso 1 1 calc GR . . . .
C17 C 0.8788(3) 1.1457(4) 0.4891(3) 0.0338(10) Uani 1 1 d . . . . .
H17A H 0.854304 1.080951 0.450536 0.051 Uiso 1 1 calc GR . . . .
H17B H 0.947649 1.136047 0.521830 0.051 Uiso 1 1 calc GR . . . .
H17C H 0.868347 1.213893 0.453365 0.051 Uiso 1 1 calc GR . . . .
C18 C 0.5802(3) 1.0420(3) 0.1255(3) 0.0266(8) Uani 1 1 d . . . . .
H8B H 0.787(4) 0.788(4) 0.473(3) 0.042(14) Uiso 1 1 d . . . . .
O0AA O 0.8598(3) 0.8760(4) 0.3772(3) 0.0669(12) Uani 1 1 d . . . . .
H0AA H 0.856178 0.819612 0.342256 0.100 Uiso 1 1 d G . . . .
H0AB H 0.811515 0.918459 0.348110 0.100 Uiso 1 1 d G . . . .
O1 O 0.6733(2) 0.3842(2) 0.36242(18) 0.0260(6) Uani 1 1 d . . . . .
H1A H 0.692987 0.430326 0.328279 0.039 Uiso 1 1 d GR . . . .
H1B H 0.646449 0.326868 0.325812 0.039 Uiso 1 1 d GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl1 2.3005(9) . ?
Cu1 Cl2 2.2573(9) . ?
Cu1 N1 2.006(3) . ?
Cu1 N2 2.017(3) . ?
Cu1 O1 2.371(3) . ?
S1 O4 1.429(3) . ?
S1 O3 1.436(3) . ?
S1 O2 1.436(3) . ?
S1 C18 1.825(4) . ?
F1 C18 1.331(5) . ?
F2 C18 1.337(5) . ?
F3 C18 1.322(5) . ?
N7 H7 0.8800 . ?
N7 C12 1.467(4) . ?
N7 C10 1.331(4) . ?
N8 H8 0.8800 . ?
N8 C15 1.466(4) . ?
N8 C11 1.314(4) . ?
N6 C11 1.332(4) . ?
N6 C9 1.337(4) . ?
N4 C10 1.320(4) . ?
N4 C9 1.356(4) . ?
N5 H5 0.8800 . ?
N5 C10 1.369(4) . ?
N5 C11 1.376(4) . ?
N1 C5 1.342(4) . ?
N1 C1 1.338(4) . ?
N2 H2 1.0000 . ?
N2 C6 1.473(4) . ?
N2 C7 1.488(4) . ?
N3 C9 1.340(4) . ?
N3 C6 1.460(4) . ?
N3 C8 1.472(4) . ?
C12 H12 1.0000 . ?
C12 C14 1.518(5) . ?
C12 C13 1.526(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.519(5) . ?
C15 C17 1.511(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.383(5) . ?
C4 C3 1.386(5) . ?
C5 C6 1.524(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.389(5) . ?
C2 H2A 0.9500 . ?
C2 C1 1.380(5) . ?
C1 H1 0.9500 . ?
C6 H6 1.0000 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.528(5) . ?
C8 H8A 1.00(4) . ?
C8 H8B 0.94(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
O0AA H0AA 0.8698 . ?
O0AA H0AB 0.8700 . ?
O1 H1A 0.9022 . ?
O1 H1B 0.9017 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cu1 O1 95.16(7) . . ?
Cl2 Cu1 Cl1 94.15(3) . . ?
Cl2 Cu1 O1 92.99(7) . . ?
N1 Cu1 Cl1 96.25(9) . . ?
N1 Cu1 Cl2 169.59(9) . . ?
N1 Cu1 N2 81.40(12) . . ?
N1 Cu1 O1 86.67(11) . . ?
N2 Cu1 Cl1 159.10(9) . . ?
N2 Cu1 Cl2 88.66(9) . . ?
N2 Cu1 O1 105.39(11) . . ?
O4 S1 O3 114.1(2) . . ?
O4 S1 O2 115.7(2) . . ?
O4 S1 C18 104.0(2) . . ?
O3 S1 O2 114.9(2) . . ?
O3 S1 C18 102.72(18) . . ?
O2 S1 C18 103.0(2) . . ?
C12 N7 H7 117.9 . . ?
C10 N7 H7 117.9 . . ?
C10 N7 C12 124.1(3) . . ?
C15 N8 H8 117.9 . . ?
C11 N8 H8 117.9 . . ?
C11 N8 C15 124.3(3) . . ?
C11 N6 C9 115.1(3) . . ?
C10 N4 C9 115.0(3) . . ?
C10 N5 H5 120.1 . . ?
C10 N5 C11 119.8(3) . . ?
C11 N5 H5 120.1 . . ?
C5 N1 Cu1 115.6(2) . . ?
C1 N1 Cu1 124.5(2) . . ?
C1 N1 C5 119.3(3) . . ?
Cu1 N2 H2 108.5 . . ?
C6 N2 Cu1 109.2(2) . . ?
C6 N2 H2 108.5 . . ?
C6 N2 C7 103.9(3) . . ?
C7 N2 Cu1 117.8(2) . . ?
C7 N2 H2 108.5 . . ?
C9 N3 C6 122.0(3) . . ?
C9 N3 C8 124.8(3) . . ?
C6 N3 C8 111.7(3) . . ?
N7 C12 H12 108.6 . . ?
N7 C12 C14 112.1(3) . . ?
N7 C12 C13 107.5(3) . . ?
C14 C12 H12 108.6 . . ?
C14 C12 C13 111.3(3) . . ?
C13 C12 H12 108.6 . . ?
N7 C10 N5 117.2(3) . . ?
N4 C10 N7 121.5(3) . . ?
N4 C10 N5 121.3(3) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N8 C15 H15 108.7 . . ?
N8 C15 C16 108.1(3) . . ?
N8 C15 C17 110.5(3) . . ?
C16 C15 H15 108.7 . . ?
C17 C15 H15 108.7 . . ?
C17 C15 C16 112.0(3) . . ?
N8 C11 N6 122.0(3) . . ?
N8 C11 N5 117.2(3) . . ?
N6 C11 N5 120.9(3) . . ?
N6 C9 N4 127.8(3) . . ?
N6 C9 N3 116.5(3) . . ?
N3 C9 N4 115.7(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C4 H4 121.1 . . ?
C5 C4 C3 117.8(3) . . ?
C3 C4 H4 121.1 . . ?
N1 C5 C4 122.6(3) . . ?
N1 C5 C6 113.6(3) . . ?
C4 C5 C6 123.8(3) . . ?
C4 C3 H3 120.1 . . ?
C4 C3 C2 119.8(3) . . ?
C2 C3 H3 120.1 . . ?
C3 C2 H2A 120.6 . . ?
C1 C2 C3 118.8(3) . . ?
C1 C2 H2A 120.6 . . ?
N1 C1 C2 121.7(3) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
N2 C6 C5 108.1(3) . . ?
N2 C6 H6 110.0 . . ?
N3 C6 N2 103.8(3) . . ?
N3 C6 C5 114.8(3) . . ?
N3 C6 H6 110.0 . . ?
C5 C6 H6 110.0 . . ?
N2 C7 H7A 110.8 . . ?
N2 C7 H7B 110.8 . . ?
N2 C7 C8 104.7(3) . . ?
H7A C7 H7B 108.9 . . ?
C8 C7 H7A 110.8 . . ?
C8 C7 H7B 110.8 . . ?
N3 C8 C7 101.7(3) . . ?
N3 C8 H8A 109(3) . . ?
N3 C8 H8B 111(3) . . ?
C7 C8 H8A 114(3) . . ?
C7 C8 H8B 115(3) . . ?
H8A C8 H8B 107(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
F1 C18 S1 111.9(3) . . ?
F1 C18 F2 106.2(3) . . ?
F2 C18 S1 110.2(3) . . ?
F3 C18 S1 111.5(3) . . ?
F3 C18 F1 108.6(3) . . ?
F3 C18 F2 108.1(3) . . ?
H0AA O0AA H0AB 104.5 . . ?
Cu1 O1 H1A 111.2 . . ?
Cu1 O1 H1B 110.9 . . ?
H1A O1 H1B 102.9 . . ?

_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_5-[Cu(L-H)(H+)(OTf)Cl](OTf)
_database_code_depnum_ccdc_archive 'CCDC 1895748'
loop_
_audit_author_name
_audit_author_address
'Raja Angamuthu'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2019-02-06 deposited with the CCDC.	2019-10-11 downloaded from the CCDC.
;
_audit_creation_date             2018-09-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H32 Cl Cu N9, 2(C F3 O3 S)'
_chemical_formula_sum            'C25 H32 Cl Cu F6 N9 O6 S2'
_chemical_formula_weight         831.70
_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'
S S 0.1246 0.1234 '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                   8.4954(8)
_cell_length_b                   11.7314(11)
_cell_length_c                   19.2810(18)
_cell_angle_alpha                100.763(2)
_cell_angle_beta                 99.350(2)
_cell_angle_gamma                108.877(2)
_cell_volume                     1734.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6279
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   0.839
_shelx_estimated_absorpt_T_min   0.811
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0903 before and 0.0468 after correction. The Ratio of minimum to maximum transmission is 0.9104. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             850
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21482
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.338
_diffrn_reflns_theta_min         2.215
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6094
_reflns_number_total             8622
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.586
_refine_diff_density_min         -1.189
_refine_diff_density_rms         0.200
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         8622
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_gt           0.0819
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1390P)²+6.2118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2246
_refine_ls_wR_factor_ref         0.2612
_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
 S0AA-C0AA
 1.8 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(S0AA) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.05
Uanis(F4) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.02
Uanis(O4) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.05
Uanis(C0AA) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.05
4.a Ternary CH refined with riding coordinates:
 C6(H6), C18(H18), C21(H21)
4.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C13(H13A,H13B), C7(H7A,H7B)
4.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C2(H2), C1(H1), C12(H12), C10(H10), C3(H3), C4(H4), C11(H11), N8(H8),
 N7(H7), N9(H9A)
4.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C22(H22A,H22B,
 H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.39036(7) 0.83321(5) 0.50900(3) 0.02164(19) Uani 1 1 d . . . . .
Cl1 Cl 0.39576(16) 1.00665(11) 0.58445(7) 0.0260(3) Uani 1 1 d . . . . .
S1 S 0.27530(15) 0.60701(11) 0.61460(7) 0.0236(3) Uani 1 1 d . . . . .
O2 O 0.4328(5) 0.5926(3) 0.6044(2) 0.0266(8) Uani 1 1 d . . . . .
O1 O 0.2366(5) 0.7032(3) 0.5855(2) 0.0276(8) Uani 1 1 d . . . . .
F1 F 0.4580(5) 0.7772(4) 0.7360(2) 0.0550(11) Uani 1 1 d . . . . .
O3 O 0.1324(5) 0.4926(4) 0.6007(2) 0.0338(9) Uani 1 1 d . . . . .
F3 F 0.1916(5) 0.6957(5) 0.7334(2) 0.0531(11) Uani 1 1 d . . . . .
F2 F 0.3549(6) 0.5910(5) 0.7482(2) 0.0603(12) Uani 1 1 d . . . . .
N1 N 0.1898(5) 0.8181(4) 0.4321(2) 0.0222(8) Uani 1 1 d . . . . .
N2 N 0.3949(5) 0.6885(4) 0.4329(2) 0.0211(8) Uani 1 1 d . . . . .
N4 N 0.2711(6) 0.5783(4) 0.3128(2) 0.0258(9) Uani 1 1 d . . . . .
N3 N 0.6113(5) 0.8300(4) 0.5594(2) 0.0230(9) Uani 1 1 d . . . . .
C9 C 0.8287(6) 0.7443(5) 0.5461(3) 0.0249(10) Uani 1 1 d . . . . .
H9 H 0.871793 0.692713 0.516729 0.030 Uiso 1 1 calc R . . . .
N6 N 0.2656(7) 0.4392(5) 0.2124(3) 0.0343(11) Uani 1 1 d . . . . .
C6 C 0.3238(6) 0.7020(4) 0.3611(3) 0.0220(10) Uani 1 1 d . . . . .
H6 H 0.414408 0.763133 0.345384 0.026 Uiso 1 1 calc R . . . .
C2 C -0.0602(7) 0.8544(5) 0.3833(3) 0.0291(11) Uani 1 1 d . . . . .
H2 H -0.139420 0.894538 0.389948 0.035 Uiso 1 1 calc R . . . .
C14 C 0.2344(6) 0.4828(5) 0.3543(3) 0.0256(10) Uani 1 1 d . . . . .
H14A H 0.307571 0.432519 0.348980 0.031 Uiso 1 1 calc R . . . .
H14B H 0.112531 0.426689 0.338661 0.031 Uiso 1 1 calc R . . . .
C13 C 0.2780(6) 0.5619(4) 0.4326(3) 0.0234(10) Uani 1 1 d . . . . .
H13A H 0.172865 0.565937 0.446959 0.028 Uiso 1 1 calc R . . . .
H13B H 0.335765 0.526199 0.466762 0.028 Uiso 1 1 calc R . . . .
C1 C 0.0731(6) 0.8710(5) 0.4403(3) 0.0257(11) Uani 1 1 d . . . . .
H1 H 0.082616 0.921228 0.486696 0.031 Uiso 1 1 calc R . . . .
C7 C 0.5763(6) 0.6962(5) 0.4410(3) 0.0242(10) Uani 1 1 d . . . . .
H7A H 0.630027 0.745060 0.408764 0.029 Uiso 1 1 calc R . . . .
H7B H 0.578708 0.611415 0.426464 0.029 Uiso 1 1 calc R . . . .
N5 N 0.3643(8) 0.6603(5) 0.2224(3) 0.0404(12) Uani 1 1 d . . . . .
C12 C 0.6965(7) 0.8885(5) 0.6289(3) 0.0266(11) Uani 1 1 d . . . . .
H12 H 0.650030 0.937865 0.657858 0.032 Uiso 1 1 calc R . . . .
C8 C 0.6755(6) 0.7573(4) 0.5186(3) 0.0226(10) Uani 1 1 d . . . . .
C10 C 0.9172(7) 0.8078(5) 0.6170(3) 0.0299(12) Uani 1 1 d . . . . .
H10 H 1.023952 0.802457 0.636458 0.036 Uiso 1 1 calc R . . . .
C5 C 0.1761(6) 0.7465(4) 0.3666(3) 0.0227(10) Uani 1 1 d . . . . .
C3 C -0.0769(7) 0.7783(6) 0.3161(4) 0.0349(13) Uani 1 1 d . . . . .
H3 H -0.169657 0.763871 0.276524 0.042 Uiso 1 1 calc R . . . .
C4 C 0.0442(7) 0.7231(5) 0.3072(3) 0.0304(11) Uani 1 1 d . . . . .
H4 H 0.035939 0.671000 0.261607 0.037 Uiso 1 1 calc R . . . .
C11 C 0.8489(7) 0.8795(5) 0.6594(3) 0.0318(12) Uani 1 1 d . . . . .
H11 H 0.906204 0.921601 0.708717 0.038 Uiso 1 1 calc R . . . .
C15 C 0.3005(7) 0.5575(5) 0.2470(3) 0.0301(11) Uani 1 1 d . . . . .
C1AA C 0.3225(8) 0.6706(6) 0.7130(4) 0.0379(14) Uani 1 1 d . . . . .
N8 N 0.2614(10) 0.3062(6) 0.1072(4) 0.0604(18) Uani 1 1 d . . . . .
H8 H 0.287947 0.297769 0.064721 0.072 Uiso 1 1 calc R . . . .
N7 N 0.3684(10) 0.5175(6) 0.1204(3) 0.064(2) Uani 1 1 d . . . . .
H7 H 0.395941 0.503857 0.078413 0.076 Uiso 1 1 calc R . . . .
N9 N 0.4620(12) 0.7268(7) 0.1266(4) 0.075(2) Uani 1 1 d . . . . .
H9A H 0.487493 0.706976 0.084688 0.090 Uiso 1 1 calc R . . . .
C17 C 0.2968(10) 0.4214(7) 0.1476(4) 0.0450(16) Uani 1 1 d . . . . .
C16 C 0.3989(11) 0.6364(7) 0.1578(4) 0.0532(19) Uani 1 1 d . . . . .
C18 C 0.1807(12) 0.1937(7) 0.1302(5) 0.062(2) Uani 1 1 d . . . . .
H18 H 0.235285 0.208537 0.182752 0.074 Uiso 1 1 calc R . . . .
C19 C -0.0062(13) 0.1629(9) 0.1226(5) 0.078(3) Uani 1 1 d . . . . .
H19A H -0.024926 0.225169 0.158488 0.117 Uiso 1 1 calc GR . . . .
H19B H -0.057615 0.080246 0.130636 0.117 Uiso 1 1 calc GR . . . .
H19C H -0.059257 0.163091 0.073520 0.117 Uiso 1 1 calc GR . . . .
C21 C 0.4925(15) 0.8590(9) 0.1580(6) 0.075(3) Uani 1 1 d . . . . .
H21 H 0.391683 0.867534 0.175819 0.090 Uiso 1 1 calc R . . . .
C20 C 0.2196(17) 0.0889(10) 0.0872(8) 0.118(5) Uani 1 1 d . . . . .
H20A H 0.182241 0.081001 0.035074 0.177 Uiso 1 1 calc GR . . . .
H20B H 0.158545 0.010739 0.098436 0.177 Uiso 1 1 calc GR . . . .
H20C H 0.343148 0.106984 0.100016 0.177 Uiso 1 1 calc GR . . . .
C23 C 0.5222(18) 0.9253(13) 0.0963(8) 0.110(5) Uani 1 1 d . . . . .
H23A H 0.627631 0.922814 0.082797 0.165 Uiso 1 1 calc GR . . . .
H23B H 0.532844 1.012178 0.113191 0.165 Uiso 1 1 calc GR . . . .
H23C H 0.425027 0.882799 0.053923 0.165 Uiso 1 1 calc GR . . . .
C22 C 0.6548(18) 0.9205(12) 0.2183(7) 0.100(4) Uani 1 1 d . . . . .
H22A H 0.674196 1.008917 0.236183 0.149 Uiso 1 1 calc GR . . . .
H22B H 0.752216 0.912372 0.199509 0.149 Uiso 1 1 calc GR . . . .
H22C H 0.642945 0.879809 0.258190 0.149 Uiso 1 1 calc GR . . . .
S0AA S 0.1806(9) 0.3334(8) -0.0774(3) 0.182(3) Uani 1 1 d D U . . .
O4 O 0.3290(16) 0.366(2) -0.0319(5) 0.241(9) Uani 1 1 d . U . . .
O6 O -0.025(3) 0.274(2) -0.0432(9) 0.248(10) Uani 1 1 d . . . . .
O5 O 0.189(3) 0.315(3) -0.1457(7) 0.332(13) Uani 1 1 d . U . . .
F5 F 0.0160(15) 0.4669(13) -0.1217(5) 0.187(5) Uani 1 1 d . U . . .
F6 F 0.190(3) 0.568(2) -0.0189(10) 0.301(9) Uani 1 1 d . U . . .
F4 F 0.323(4) 0.612(3) -0.0938(19) 0.445(16) Uani 1 1 d . U . . .
C0AA C 0.182(3) 0.4783(17) -0.0848(8) 0.208(13) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl1 2.2519(13) . ?
Cu1 N1 2.005(5) . ?
Cu1 N2 2.042(4) . ?
Cu1 N3 1.983(4) . ?
S1 O2 1.441(4) . ?
S1 O1 1.454(4) . ?
S1 O3 1.433(4) . ?
S1 C1AA 1.829(7) . ?
F1 C1AA 1.334(8) . ?
F3 C1AA 1.338(7) . ?
F2 C1AA 1.323(8) . ?
N1 C1 1.344(6) . ?
N1 C5 1.345(7) . ?
N2 C6 1.475(7) . ?
N2 C13 1.495(6) . ?
N2 C7 1.494(6) . ?
N4 C6 1.454(6) . ?
N4 C14 1.478(7) . ?
N4 C15 1.326(7) . ?
N3 C12 1.346(7) . ?
N3 C8 1.354(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.391(7) . ?
C9 C10 1.383(8) . ?
N6 C15 1.335(7) . ?
N6 C17 1.311(8) . ?
C6 H6 1.0000 . ?
C6 C5 1.518(7) . ?
C2 H2 0.9500 . ?
C2 C1 1.379(8) . ?
C2 C3 1.386(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.532(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C1 H1 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.503(7) . ?
N5 C15 1.359(8) . ?
N5 C16 1.327(8) . ?
C12 H12 0.9500 . ?
C12 C11 1.378(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(8) . ?
C5 C4 1.382(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(8) . ?
C4 H4 0.9500 . ?
C11 H11 0.9500 . ?
N8 H8 0.8800 . ?
N8 C17 1.339(9) . ?
N8 C18 1.464(12) . ?
N7 H7 0.8800 . ?
N7 C17 1.340(10) . ?
N7 C16 1.364(10) . ?
N9 H9A 0.8800 . ?
N9 C16 1.322(10) . ?
N9 C21 1.475(12) . ?
C18 H18 1.0000 . ?
C18 C19 1.485(13) . ?
C18 C20 1.510(12) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C23 1.548(14) . ?
C21 C22 1.516(17) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
S0AA O4 1.307(12) . ?
S0AA O6 1.93(2) . ?
S0AA O5 1.311(16) . ?
S0AA C0AA 1.728(18) . ?
F5 C0AA 1.42(2) . ?
F6 C0AA 1.47(2) . ?
F4 C0AA 1.70(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
N1 Cu1 Cl1 95.67(12) . . ?
N1 Cu1 N2 82.11(17) . . ?
N2 Cu1 Cl1 173.44(13) . . ?
N3 Cu1 Cl1 98.01(13) . . ?
N3 Cu1 N1 162.95(17) . . ?
N3 Cu1 N2 83.17(17) . . ?
O2 S1 O1 115.1(2) . . ?
O2 S1 C1AA 102.6(3) . . ?
O1 S1 C1AA 103.2(3) . . ?
O3 S1 O2 114.9(2) . . ?
O3 S1 O1 114.8(2) . . ?
O3 S1 C1AA 103.8(3) . . ?
C1 N1 Cu1 126.7(4) . . ?
C1 N1 C5 119.2(5) . . ?
C5 N1 Cu1 114.1(3) . . ?
C6 N2 Cu1 106.8(3) . . ?
C6 N2 C13 102.4(4) . . ?
C6 N2 C7 111.7(4) . . ?
C13 N2 Cu1 115.6(3) . . ?
C7 N2 Cu1 108.4(3) . . ?
C7 N2 C13 111.7(4) . . ?
C6 N4 C14 110.2(4) . . ?
C15 N4 C6 123.6(5) . . ?
C15 N4 C14 123.4(4) . . ?
C12 N3 Cu1 126.5(4) . . ?
C12 N3 C8 118.8(5) . . ?
C8 N3 Cu1 114.7(4) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C10 C9 C8 118.7(5) . . ?
C17 N6 C15 115.8(6) . . ?
N2 C6 H6 110.1 . . ?
N2 C6 C5 108.9(4) . . ?
N4 C6 N2 104.3(4) . . ?
N4 C6 H6 110.1 . . ?
N4 C6 C5 113.2(4) . . ?
C5 C6 H6 110.1 . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.1(5) . . ?
C3 C2 H2 120.5 . . ?
N4 C14 H14A 111.3 . . ?
N4 C14 H14B 111.3 . . ?
N4 C14 C13 102.4(4) . . ?
H14A C14 H14B 109.2 . . ?
C13 C14 H14A 111.3 . . ?
C13 C14 H14B 111.3 . . ?
N2 C13 C14 105.5(4) . . ?
N2 C13 H13A 110.6 . . ?
N2 C13 H13B 110.6 . . ?
C14 C13 H13A 110.6 . . ?
C14 C13 H13B 110.6 . . ?
H13A C13 H13B 108.8 . . ?
N1 C1 C2 121.8(5) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
N2 C7 H7A 109.6 . . ?
N2 C7 H7B 109.6 . . ?
N2 C7 C8 110.2(4) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C16 N5 C15 114.0(6) . . ?
N3 C12 H12 118.8 . . ?
N3 C12 C11 122.3(5) . . ?
C11 C12 H12 118.8 . . ?
N3 C8 C9 121.8(5) . . ?
N3 C8 C7 116.3(4) . . ?
C9 C8 C7 121.9(4) . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.5(5) . . ?
C11 C10 H10 120.2 . . ?
N1 C5 C6 115.0(4) . . ?
N1 C5 C4 122.4(5) . . ?
C4 C5 C6 122.4(5) . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(6) . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 118.1(5) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
C12 C11 C10 118.8(6) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
N4 C15 N6 117.1(5) . . ?
N4 C15 N5 115.7(5) . . ?
N6 C15 N5 127.2(5) . . ?
F1 C1AA S1 111.8(4) . . ?
F1 C1AA F3 106.5(5) . . ?
F3 C1AA S1 111.8(4) . . ?
F2 C1AA S1 110.9(5) . . ?
F2 C1AA F1 107.8(5) . . ?
F2 C1AA F3 107.8(5) . . ?
C17 N8 H8 118.5 . . ?
C17 N8 C18 123.1(7) . . ?
C18 N8 H8 118.5 . . ?
C17 N7 H7 119.9 . . ?
C17 N7 C16 120.2(6) . . ?
C16 N7 H7 119.9 . . ?
C16 N9 H9A 118.0 . . ?
C16 N9 C21 124.0(7) . . ?
C21 N9 H9A 118.0 . . ?
N6 C17 N8 120.8(7) . . ?
N6 C17 N7 121.3(6) . . ?
N8 C17 N7 117.8(6) . . ?
N5 C16 N7 121.3(7) . . ?
N9 C16 N5 121.2(7) . . ?
N9 C16 N7 117.5(6) . . ?
N8 C18 H18 108.1 . . ?
N8 C18 C19 112.5(8) . . ?
N8 C18 C20 107.8(9) . . ?
C19 C18 H18 108.1 . . ?
C19 C18 C20 112.2(8) . . ?
C20 C18 H18 108.1 . . ?
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 . . ?
N9 C21 H21 110.7 . . ?
N9 C21 C23 106.4(9) . . ?
N9 C21 C22 111.6(9) . . ?
C23 C21 H21 110.7 . . ?
C22 C21 H21 110.7 . . ?
C22 C21 C23 106.6(10) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O4 S0AA O6 118.6(8) . . ?
O4 S0AA O5 113.5(11) . . ?
O4 S0AA C0AA 100.0(13) . . ?
O5 S0AA O6 125.5(13) . . ?
O5 S0AA C0AA 85.2(13) . . ?
C0AA S0AA O6 100.3(9) . . ?
F5 C0AA S0AA 109.6(12) . . ?
F5 C0AA F6 95.2(17) . . ?
F5 C0AA F4 107.0(17) . . ?
F6 C0AA S0AA 118.1(14) . . ?
F6 C0AA F4 78.8(16) . . ?
F4 C0AA S0AA 137.4(19) . . ?

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

data_4-[Cu(L-H)Cl2]
_database_code_depnum_ccdc_archive 'CCDC 1895747'
loop_
_audit_author_name
_audit_author_address
'Raja Angamuthu'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2019-02-06 deposited with the CCDC.	2019-10-11 downloaded from the CCDC.
;
_audit_creation_date             2018-09-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H31 Cl2 Cu N9, 2(C H4 O)'
_chemical_formula_sum            'C25 H39 Cl2 Cu N9 O2'
_chemical_formula_weight         632.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.1817(3)
_cell_length_b                   15.7088(7)
_cell_length_c                   24.5591(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.9210(10)
_cell_angle_gamma                90
_cell_volume                     3139.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.75
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.869
_shelx_estimated_absorpt_T_min   0.840
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0814 before and 0.0514 after correction. The Ratio of minimum to maximum transmission is 0.9258. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            48948
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.271
_diffrn_reflns_theta_min         2.112
_diffrn_ambient_temperature      273
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6197
_reflns_number_total             7778
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         7778
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1548
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6), C18(H18), C21(H21)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B), C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 N8(H8), N9(H9), C4(H4), C1(H1), C12(H12), C9(H9A), C2(H2), C11(H11), C10(H10),
  C3(H3)
2.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C23(H23A,H23B,H23C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
2.e Idealised tetrahedral OH refined as rotating group:
 O2(H2A), O1(H1A)
;
_atom_sites_solution_hydrogens   geom
_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
Cu1 Cu 1.06147(4) 0.59230(2) 0.44144(2) 0.01829(11) Uani 1 1 d . . . . .
Cl1 Cl 1.23025(8) 0.58028(4) 0.52026(3) 0.02643(16) Uani 1 1 d . . . . .
Cl2 Cl 1.20252(8) 0.72059(4) 0.40614(3) 0.02742(17) Uani 1 1 d . . . . .
N3 N 0.8887(3) 0.66032(14) 0.47278(9) 0.0215(5) Uani 1 1 d . . . . .
N5 N 0.7150(3) 0.35489(14) 0.30871(9) 0.0202(4) Uani 1 1 d . . . . .
N7 N 0.6441(3) 0.44064(14) 0.22877(9) 0.0235(5) Uani 1 1 d . . . . .
N1 N 1.1650(3) 0.49682(14) 0.40381(9) 0.0205(4) Uani 1 1 d . . . . .
N8 N 0.5874(3) 0.22526(14) 0.31313(9) 0.0231(5) Uani 1 1 d . . . . .
H8 H 0.516195 0.189442 0.298631 0.028 Uiso 1 1 calc R . . . .
N2 N 0.8797(3) 0.57574(14) 0.37765(9) 0.0199(5) Uani 1 1 d . . . . .
N4 N 0.8181(3) 0.48944(14) 0.30140(9) 0.0219(5) Uani 1 1 d . . . . .
N6 N 0.5212(3) 0.30405(14) 0.23621(9) 0.0220(5) Uani 1 1 d . . . . .
N9 N 0.4672(3) 0.38347(16) 0.15891(10) 0.0323(6) Uani 1 1 d . . . . .
H9 H 0.389884 0.347630 0.149603 0.039 Uiso 1 1 calc R . . . .
C5 C 1.0655(3) 0.45778(17) 0.36437(10) 0.0208(5) Uani 1 1 d . . . . .
C15 C 0.7208(3) 0.42611(16) 0.27855(10) 0.0206(5) Uani 1 1 d . . . . .
C16 C 0.6100(3) 0.29685(16) 0.28504(10) 0.0200(5) Uani 1 1 d . . . . .
C17 C 0.5474(3) 0.37585(17) 0.20928(11) 0.0234(5) Uani 1 1 d . . . . .
C8 C 0.7383(3) 0.65590(17) 0.44475(11) 0.0239(6) Uani 1 1 d . . . . .
C6 C 0.8877(3) 0.48690(16) 0.35819(10) 0.0199(5) Uani 1 1 d . . . . .
H6 H 0.821598 0.449847 0.379395 0.024 Uiso 1 1 calc R . . . .
C18 C 0.6738(4) 0.20313(18) 0.36637(11) 0.0275(6) Uani 1 1 d . . . . .
H18 H 0.669989 0.251848 0.391129 0.033 Uiso 1 1 calc R . . . .
C4 C 1.1190(4) 0.39170(19) 0.33382(12) 0.0282(6) Uani 1 1 d . . . . .
H4 H 1.047540 0.365216 0.307161 0.034 Uiso 1 1 calc R . . . .
C1 C 1.3222(3) 0.47111(18) 0.41311(11) 0.0254(6) Uani 1 1 d . . . . .
H1 H 1.391431 0.498126 0.440174 0.030 Uiso 1 1 calc R . . . .
C12 C 0.9123(4) 0.7106(2) 0.51720(12) 0.0296(6) Uani 1 1 d . . . . .
H12 H 1.016494 0.713895 0.536201 0.036 Uiso 1 1 calc R . . . .
C7 C 0.7179(3) 0.59569(16) 0.39728(12) 0.0229(5) Uani 1 1 d . . . . .
H7A H 0.666983 0.543517 0.408266 0.028 Uiso 1 1 calc R . . . .
H7B H 0.646132 0.620990 0.367741 0.028 Uiso 1 1 calc R . . . .
C9 C 0.6072(4) 0.7008(2) 0.46098(13) 0.0347(7) Uani 1 1 d . . . . .
H9A H 0.504055 0.696853 0.441352 0.042 Uiso 1 1 calc R . . . .
C14 C 0.8094(4) 0.57721(18) 0.28056(11) 0.0287(6) Uani 1 1 d . . . . .
H14A H 0.696662 0.596873 0.274367 0.034 Uiso 1 1 calc R . . . .
H14B H 0.860824 0.582225 0.246833 0.034 Uiso 1 1 calc R . . . .
C2 C 1.3842(4) 0.4054(2) 0.38350(13) 0.0327(7) Uani 1 1 d . . . . .
H2 H 1.493455 0.388822 0.390565 0.039 Uiso 1 1 calc R . . . .
C11 C 0.7864(4) 0.7574(2) 0.53525(14) 0.0413(8) Uani 1 1 d . . . . .
H11 H 0.805176 0.792044 0.565966 0.050 Uiso 1 1 calc R . . . .
C10 C 0.6314(4) 0.7521(3) 0.50702(14) 0.0441(9) Uani 1 1 d . . . . .
H10 H 0.544297 0.782619 0.518833 0.053 Uiso 1 1 calc R . . . .
C13 C 0.9058(4) 0.62639(18) 0.32734(11) 0.0253(6) Uani 1 1 d . . . . .
H13A H 1.021541 0.629269 0.322081 0.030 Uiso 1 1 calc R . . . .
H13B H 0.863505 0.683784 0.329879 0.030 Uiso 1 1 calc R . . . .
C3 C 1.2818(4) 0.3653(2) 0.34352(13) 0.0354(7) Uani 1 1 d . . . . .
H3 H 1.320804 0.321045 0.323255 0.042 Uiso 1 1 calc R . . . .
C20 C 0.8527(4) 0.1804(2) 0.36129(13) 0.0355(7) Uani 1 1 d . . . . .
H20A H 0.857525 0.135836 0.334782 0.053 Uiso 1 1 calc GR . . . .
H20B H 0.903785 0.161478 0.396126 0.053 Uiso 1 1 calc GR . . . .
H20C H 0.909437 0.229697 0.349768 0.053 Uiso 1 1 calc GR . . . .
C21 C 0.5014(5) 0.4480(2) 0.11879(13) 0.0424(9) Uani 1 1 d . . . . .
H21 H 0.529993 0.501327 0.138241 0.051 Uiso 1 1 calc R . . . .
C19 C 0.5838(4) 0.1284(2) 0.38921(13) 0.0381(7) Uani 1 1 d . . . . .
H19A H 0.471637 0.144036 0.392233 0.057 Uiso 1 1 calc GR . . . .
H19B H 0.636250 0.113577 0.424717 0.057 Uiso 1 1 calc GR . . . .
H19C H 0.586682 0.080458 0.365082 0.057 Uiso 1 1 calc GR . . . .
C23 C 0.6454(6) 0.4213(3) 0.08871(17) 0.0655(13) Uani 1 1 d . . . . .
H23A H 0.739617 0.411510 0.114619 0.098 Uiso 1 1 calc GR . . . .
H23B H 0.669703 0.465502 0.063789 0.098 Uiso 1 1 calc GR . . . .
H23C H 0.618193 0.369900 0.068645 0.098 Uiso 1 1 calc GR . . . .
C22 C 0.3460(7) 0.4626(3) 0.08022(17) 0.0687(14) Uani 1 1 d . . . . .
H22A H 0.321482 0.412393 0.058640 0.103 Uiso 1 1 calc GR . . . .
H22B H 0.362344 0.509762 0.056517 0.103 Uiso 1 1 calc GR . . . .
H22C H 0.256085 0.474868 0.101204 0.103 Uiso 1 1 calc GR . . . .
O2 O 0.4146(3) 0.70008(18) 0.31060(11) 0.0491(6) Uani 1 1 d . . . . .
H2A H 0.353861 0.701160 0.335140 0.074 Uiso 1 1 calc GR . . . .
O1 O 0.2964(4) 0.1292(2) 0.27291(13) 0.0658(9) Uani 1 1 d . . . . .
H1A H 0.243855 0.155254 0.248013 0.099 Uiso 1 1 calc GR . . . .
C24 C 0.2467(6) 0.0468(3) 0.2721(2) 0.0728(14) Uani 1 1 d . . . . .
H24A H 0.254108 0.023270 0.236405 0.109 Uiso 1 1 calc GR . . . .
H24B H 0.135047 0.043884 0.280731 0.109 Uiso 1 1 calc GR . . . .
H24C H 0.315932 0.014947 0.298751 0.109 Uiso 1 1 calc GR . . . .
C25 C 0.4863(6) 0.7823(3) 0.30534(19) 0.0672(13) Uani 1 1 d . . . . .
H25A H 0.561897 0.780285 0.277941 0.101 Uiso 1 1 calc GR . . . .
H25B H 0.543901 0.798841 0.339758 0.101 Uiso 1 1 calc GR . . . .
H25C H 0.401403 0.822997 0.294783 0.101 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
Cu1 Cl1 2.2667(7) . ?
Cu1 Cl2 2.5202(7) . ?
Cu1 N3 1.989(2) . ?
Cu1 N1 1.996(2) . ?
Cu1 N2 2.062(2) . ?
N3 C8 1.348(3) . ?
N3 C12 1.345(4) . ?
N5 C15 1.345(3) . ?
N5 C16 1.343(3) . ?
N7 C15 1.335(3) . ?
N7 C17 1.346(3) . ?
N1 C5 1.347(3) . ?
N1 C1 1.345(3) . ?
N8 H8 0.8600 . ?
N8 C16 1.342(3) . ?
N8 C18 1.463(3) . ?
N2 C6 1.479(3) . ?
N2 C7 1.489(4) . ?
N2 C13 1.503(3) . ?
N4 C15 1.358(3) . ?
N4 C6 1.452(3) . ?
N4 C14 1.470(3) . ?
N6 C16 1.341(3) . ?
N6 C17 1.336(4) . ?
N9 H9 0.8600 . ?
N9 C17 1.344(3) . ?
N9 C21 1.461(4) . ?
C5 C6 1.518(4) . ?
C5 C4 1.378(4) . ?
C8 C7 1.497(4) . ?
C8 C9 1.377(4) . ?
C6 H6 0.9800 . ?
C18 H18 0.9800 . ?
C18 C20 1.524(4) . ?
C18 C19 1.524(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.392(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.388(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.375(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C9 H9A 0.9300 . ?
C9 C10 1.385(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.533(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.377(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.384(5) . ?
C10 H10 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C3 H3 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21 0.9800 . ?
C21 C23 1.513(6) . ?
C21 C22 1.523(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
O2 H2A 0.8200 . ?
O2 C25 1.430(5) . ?
O1 H1A 0.8200 . ?
O1 C24 1.356(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 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
Cl1 Cu1 Cl2 95.74(3) . . ?
N3 Cu1 Cl1 96.26(6) . . ?
N3 Cu1 Cl2 94.15(7) . . ?
N3 Cu1 N1 159.29(9) . . ?
N3 Cu1 N2 82.89(9) . . ?
N1 Cu1 Cl1 94.74(6) . . ?
N1 Cu1 Cl2 102.15(7) . . ?
N1 Cu1 N2 81.99(9) . . ?
N2 Cu1 Cl1 165.08(7) . . ?
N2 Cu1 Cl2 99.17(6) . . ?
C8 N3 Cu1 114.98(18) . . ?
C12 N3 Cu1 125.53(18) . . ?
C12 N3 C8 119.4(2) . . ?
C16 N5 C15 112.6(2) . . ?
C15 N7 C17 113.6(2) . . ?
C5 N1 Cu1 114.92(17) . . ?
C1 N1 Cu1 126.24(18) . . ?
C1 N1 C5 118.8(2) . . ?
C16 N8 H8 117.3 . . ?
C16 N8 C18 125.4(2) . . ?
C18 N8 H8 117.3 . . ?
C6 N2 Cu1 108.20(15) . . ?
C6 N2 C7 111.9(2) . . ?
C6 N2 C13 102.7(2) . . ?
C7 N2 Cu1 108.87(16) . . ?
C7 N2 C13 111.2(2) . . ?
C13 N2 Cu1 113.92(16) . . ?
C15 N4 C6 122.1(2) . . ?
C15 N4 C14 122.5(2) . . ?
C6 N4 C14 111.1(2) . . ?
C17 N6 C16 114.5(2) . . ?
C17 N9 H9 117.5 . . ?
C17 N9 C21 125.0(2) . . ?
C21 N9 H9 117.5 . . ?
N1 C5 C6 115.9(2) . . ?
N1 C5 C4 122.1(2) . . ?
C4 C5 C6 121.8(2) . . ?
N5 C15 N4 115.7(2) . . ?
N7 C15 N5 127.3(2) . . ?
N7 C15 N4 117.0(2) . . ?
N8 C16 N5 117.5(2) . . ?
N6 C16 N5 126.4(2) . . ?
N6 C16 N8 116.1(2) . . ?
N6 C17 N7 125.5(2) . . ?
N6 C17 N9 116.3(2) . . ?
N9 C17 N7 118.2(2) . . ?
N3 C8 C7 116.9(2) . . ?
N3 C8 C9 121.5(3) . . ?
C9 C8 C7 121.4(2) . . ?
N2 C6 C5 109.0(2) . . ?
N2 C6 H6 110.1 . . ?
N4 C6 N2 105.0(2) . . ?
N4 C6 C5 112.4(2) . . ?
N4 C6 H6 110.1 . . ?
C5 C6 H6 110.1 . . ?
N8 C18 H18 109.0 . . ?
N8 C18 C20 111.2(2) . . ?
N8 C18 C19 107.7(2) . . ?
C20 C18 H18 109.0 . . ?
C19 C18 H18 109.0 . . ?
C19 C18 C20 110.8(3) . . ?
C5 C4 H4 120.5 . . ?
C5 C4 C3 118.9(3) . . ?
C3 C4 H4 120.5 . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 121.9(3) . . ?
C2 C1 H1 119.0 . . ?
N3 C12 H12 119.1 . . ?
N3 C12 C11 121.7(3) . . ?
C11 C12 H12 119.1 . . ?
N2 C7 C8 110.7(2) . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C8 C9 H9A 120.5 . . ?
C8 C9 C10 119.0(3) . . ?
C10 C9 H9A 120.5 . . ?
N4 C14 H14A 111.4 . . ?
N4 C14 H14B 111.4 . . ?
N4 C14 C13 102.1(2) . . ?
H14A C14 H14B 109.2 . . ?
C13 C14 H14A 111.4 . . ?
C13 C14 H14B 111.4 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2 120.5 . . ?
C12 C11 H11 120.5 . . ?
C12 C11 C10 119.0(3) . . ?
C10 C11 H11 120.5 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.4(3) . . ?
C11 C10 H10 120.3 . . ?
N2 C13 C14 104.1(2) . . ?
N2 C13 H13A 110.9 . . ?
N2 C13 H13B 110.9 . . ?
C14 C13 H13A 110.9 . . ?
C14 C13 H13B 110.9 . . ?
H13A C13 H13B 109.0 . . ?
C4 C3 H3 120.4 . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 H3 120.4 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N9 C21 H21 108.5 . . ?
N9 C21 C23 110.5(3) . . ?
N9 C21 C22 108.5(3) . . ?
C23 C21 H21 108.5 . . ?
C23 C21 C22 112.4(3) . . ?
C22 C21 H21 108.5 . . ?
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 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 O2 H2A 109.5 . . ?
C24 O1 H1A 109.5 . . ?
O1 C24 H24A 109.5 . . ?
O1 C24 H24B 109.5 . . ?
O1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 C25 H25A 109.5 . . ?
O2 C25 H25B 109.5 . . ?
O2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
