# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

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

data_me-03-violet
_database_code_depnum_ccdc_archive 'CCDC 2299272'
loop_
_audit_author_name
_audit_author_address
'BHASKAR BISWAS'
;University of North Bengal
India
;
_audit_update_record             
;
2023-10-04 deposited with the CCDC.	2023-11-16 downloaded from the CCDC.
;
_audit_creation_date             2023-08-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         'C20 H18 Cu N9, Cl, 4(H2 O)'
_chemical_formula_sum            'C20 H26 Cl Cu N9 O4'
_chemical_formula_weight         555.486
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.14908 0.15974 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cu 0.32831 1.27084 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19100 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   7.0295(4)
_cell_length_b                   27.8164(16)
_cell_length_c                   12.8722(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.071(5)
_cell_angle_gamma                90
_cell_volume                     2485.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3422
_cell_measurement_temperature    250.00(10)
_cell_measurement_theta_max      30.0830
_cell_measurement_theta_min      3.1910
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.484
_exptl_crystal_description       block
_exptl_crystal_F_000             1150.771
_exptl_crystal_size_max          0.032
_exptl_crystal_size_mid          0.026
_exptl_crystal_size_min          0.023
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.9993
_diffrn_reflns_Laue_measured_fraction_max 0.8830
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13179
_diffrn_reflns_point_group_measured_fraction_full 0.9993
_diffrn_reflns_point_group_measured_fraction_max 0.8830
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         32.76
_diffrn_reflns_theta_min         2.72
_diffrn_ambient_temperature      250.00(10)
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.8830
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00 -41.00   1.00   23.00    --   29.89  54.00-180.00   27
  2  ω    -67.00 117.00   1.00   23.00    --   29.89  54.00  60.00  184
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -10
_reflns_limit_k_max              39
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                6096
_reflns_number_total             8127
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.6626
_refine_diff_density_min         -1.5850
_refine_diff_density_rms         0.1215
_refine_ls_d_res_high            0.6567
_refine_ls_d_res_low             7.4910
_refine_ls_goodness_of_fit_ref   1.0320
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    52
_refine_ls_number_parameters     232
_refine_ls_number_reflns         8127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0576
_refine_ls_restrained_S_all      1.0320
_refine_ls_shift/su_max          -0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0621P)²+3.2685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1577
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C7) = Uanis(C6)
Uanis(N1) = Uanis(C1) = Uanis(C2) = Uanis(C3) = Uanis(C4) = Uanis(C5)
Uanis(C6) = Uanis(C7) = Uanis(C8) = Uanis(C9) = Uanis(C10) = Uanis(N3)
Uanis(N4) = Uanis(C11) = Uanis(C12) = Uanis(C13) = Uanis(C14) = Uanis(C15)
Uanis(N6) = Uanis(C16) = Uanis(C17) = Uanis(C18) = Uanis(C19) = Uanis(C20)
3.a Free rotating group:
 O1(H1a,H1b), O2(H2b,H2c), O3(H3a,H3b), O4(H4a,H4b)
3.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N5(H5), C1(H1), C2(H2a), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C17(H17), C18(H18), C19(H19),
  C20(H20)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Cu1 Cu 0.33801(5) 0.647018(11) 0.69415(2) 0.02598(10) Uani 1.000000 .
N1 N 0.5625(4) 0.62420(10) 0.80204(19) 0.0371(3) Uani 1.000000 .
N2 N 0.4030(4) 0.64471(8) 0.94360(17) 0.0324(5) Uani 1.000000 .
H2 H 0.3682(4) 0.63101(8) 0.99838(17) 0.0389(6) Uiso 1.000000 R
N3 N 0.2818(3) 0.69498(8) 0.80093(17) 0.0296(5) Uani 1.000000 .
N4 N 0.5097(3) 0.68874(9) 0.60058(19) 0.0323(2) Uani 1.000000 .
N5 N 0.4131(4) 0.63985(8) 0.45160(16) 0.0311(5) Uani 1.000000 .
H5 H 0.3811(4) 0.64207(8) 0.38368(16) 0.0373(6) Uiso 1.000000 R
N6 N 0.3570(4) 0.59179(9) 0.59671(19) 0.0337(2) Uani 1.000000 .
N7 N 0.0651(4) 0.65837(10) 0.6218(2) 0.0384(6) Uani 1.000000 .
N8 N -0.0272(4) 0.63138(9) 0.5663(2) 0.0333(5) Uani 1.000000 .
N9 N -0.1276(5) 0.60519(12) 0.5112(3) 0.0554(8) Uani 1.000000 .
C1 C 0.7227(4) 0.60669(11) 0.7682(2) 0.0371(3) Uani 1.000000 .
H1 H 0.7271(4) 0.60693(11) 0.6956(2) 0.0446(3) Uiso 1.000000 R
C2 C 0.8776(5) 0.58879(11) 0.8343(2) 0.0371(3) Uani 1.000000 .
H2a H 0.9865(5) 0.57739(11) 0.8079(2) 0.0446(3) Uiso 1.000000 R
C3 C 0.8704(5) 0.58784(11) 0.9420(2) 0.0371(3) Uani 1.000000 .
H3 H 0.9735(5) 0.57508(11) 0.9894(2) 0.0446(3) Uiso 1.000000 R
C4 C 0.7115(4) 0.60566(11) 0.9778(2) 0.0371(3) Uani 1.000000 .
H4 H 0.7041(4) 0.60520(11) 1.0501(2) 0.0446(3) Uiso 1.000000 R
C5 C 0.5595(5) 0.62468(11) 0.9056(2) 0.0371(3) Uani 1.000000 .
C6 C 0.2972(4) 0.68411(10) 0.9033(2) 0.0307(4) Uani 1.000000 .
C7 C 0.2107(4) 0.71299(10) 0.9727(2) 0.0307(4) Uani 1.000000 .
H7 H 0.2139(4) 0.70362(10) 1.0431(2) 0.0368(5) Uiso 1.000000 R
C8 C 0.1221(4) 0.75472(11) 0.9365(3) 0.0379(7) Uani 1.000000 .
H8 H 0.0672(4) 0.77480(11) 0.9825(3) 0.0455(8) Uiso 1.000000 R
C9 C 0.1131(5) 0.76753(11) 0.8309(3) 0.0399(7) Uani 1.000000 .
H9 H 0.0553(5) 0.79650(11) 0.8049(3) 0.0479(8) Uiso 1.000000 R
C10 C 0.1911(5) 0.73653(11) 0.7665(2) 0.0359(6) Uani 1.000000 .
H10 H 0.1815(5) 0.74438(11) 0.6949(2) 0.0431(7) Uiso 1.000000 R
C11 C 0.6041(4) 0.72863(10) 0.6415(2) 0.0323(2) Uani 1.000000 .
H11 H 0.6104(4) 0.73442(10) 0.7139(2) 0.0387(3) Uiso 1.000000 R
C12 C 0.6909(4) 0.76103(10) 0.5838(2) 0.0323(2) Uani 1.000000 .
H12 H 0.7540(4) 0.78839(10) 0.6153(2) 0.0387(3) Uiso 1.000000 R
C13 C 0.6820(4) 0.75188(10) 0.4765(2) 0.0323(2) Uani 1.000000 .
H13 H 0.7366(4) 0.77373(10) 0.4339(2) 0.0387(3) Uiso 1.000000 R
C14 C 0.5938(4) 0.71105(10) 0.4335(2) 0.0323(2) Uani 1.000000 .
H14 H 0.5914(4) 0.70391(10) 0.3619(2) 0.0387(3) Uiso 1.000000 R
C15 C 0.5070(4) 0.68000(10) 0.4982(2) 0.0323(2) Uani 1.000000 .
C16 C 0.3611(4) 0.59694(10) 0.4931(2) 0.0337(2) Uani 1.000000 .
C17 C 0.3105(4) 0.55845(10) 0.4227(2) 0.0337(2) Uani 1.000000 .
H17 H 0.3141(4) 0.56241(10) 0.3505(2) 0.0404(3) Uiso 1.000000 R
C18 C 0.2560(4) 0.51536(10) 0.4600(2) 0.0337(2) Uani 1.000000 .
H18 H 0.2193(4) 0.48978(10) 0.4134(2) 0.0404(3) Uiso 1.000000 R
C19 C 0.2552(4) 0.50962(10) 0.5672(2) 0.0337(2) Uani 1.000000 .
H19 H 0.2206(4) 0.48011(10) 0.5945(2) 0.0404(3) Uiso 1.000000 R
C20 C 0.3062(4) 0.54810(10) 0.6319(2) 0.0337(2) Uani 1.000000 .
H20 H 0.3063(4) 0.54420(10) 0.7044(2) 0.0404(3) Uiso 1.000000 R
Cl1 Cl 0.43067(16) 0.63860(3) 0.19766(6) 0.0509(2) Uani 1.000000 .
O1 O 0.3225(4) 0.52186(10) 0.8919(2) 0.0529(6) Uani 1.000000 .
H1a H 0.426(4) 0.5060(16) 0.891(3) 0.0793(9) Uiso 1.000000 G
H1b H 0.316(6) 0.5251(17) 0.9569(8) 0.0793(9) Uiso 1.000000 G
O2 O 0.3390(4) 0.53336(11) 1.1128(2) 0.0598(7) Uani 1.000000 .
H2b H 0.376(6) 0.5604(9) 1.139(4) 0.0897(11) Uiso 1.000000 G
H2c H 0.239(5) 0.5267(16) 1.140(4) 0.0897(11) Uiso 1.000000 G
O3 O 0.0029(4) 0.52942(12) 1.1960(3) 0.0644(8) Uani 1.000000 .
H3a H -0.038(6) 0.5558(10) 1.217(4) 0.0966(11) Uiso 1.000000 G
H3b H -0.098(4) 0.5150(15) 1.166(4) 0.0966(11) Uiso 1.000000 G
O4 O -0.1276(5) 0.61490(15) 0.2825(3) 0.0801(10) Uani 1.000000 .
H4a H -0.124(8) 0.609(3) 0.3474(14) 0.1202(14) Uiso 1.000000 G
H4b H -0.244(3) 0.623(2) 0.261(4) 0.1202(14) Uiso 1.000000 G


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 N1 2.032(3) . ?
Cu1 N3 1.999(2) . ?
Cu1 N4 2.171(2) . ?
Cu1 N6 2.001(2) . ?
Cu1 N7 2.021(3) . ?
N1 C1 1.360(4) . ?
N1 C5 1.337(4) . ?
N2 H2 0.8700 . ?
N2 C5 1.389(4) . ?
N2 C6 1.379(4) . ?
N3 C6 1.340(3) . ?
N3 C10 1.360(4) . ?
N4 C11 1.356(4) . ?
N4 C15 1.337(4) . ?
N5 H5 0.8700 . ?
N5 C15 1.385(4) . ?
N5 C16 1.380(4) . ?
N6 C16 1.346(4) . ?
N6 C20 1.364(4) . ?
N7 N8 1.161(4) . ?
N8 N9 1.173(4) . ?
C1 H1 0.9400 . ?
C1 C2 1.366(4) . ?
C2 H2a 0.9400 . ?
C2 C3 1.395(4) . ?
C3 H3 0.9400 . ?
C3 C4 1.367(4) . ?
C4 H4 0.9400 . ?
C4 C5 1.404(4) . ?
C6 C7 1.409(3) . ?
C7 H7 0.9400 . ?
C7 C8 1.364(4) . ?
C8 H8 0.9400 . ?
C8 C9 1.396(5) . ?
C9 H9 0.9400 . ?
C9 C10 1.369(4) . ?
C10 H10 0.9400 . ?
C11 H11 0.9400 . ?
C11 C12 1.371(4) . ?
C12 H12 0.9400 . ?
C12 C13 1.396(4) . ?
C13 H13 0.9400 . ?
C13 C14 1.369(4) . ?
C14 H14 0.9400 . ?
C14 C15 1.405(4) . ?
C16 C17 1.412(4) . ?
C17 H17 0.9400 . ?
C17 C18 1.368(4) . ?
C18 H18 0.9400 . ?
C18 C19 1.389(4) . ?
C19 H19 0.9400 . ?
C19 C20 1.369(4) . ?
C20 H20 0.9400 . ?
O1 H1a 0.8499 . ?
O1 H1b 0.8502 . ?
O2 H2b 0.8500 . ?
O2 H2c 0.8497 . ?
O3 H3a 0.8489 . ?
O3 H3b 0.8502 . ?
O4 H4a 0.8498 . ?
O4 H4b 0.8497 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu1 N1 87.42(10) . . ?
N4 Cu1 N1 96.11(10) . . ?
N4 Cu1 N3 102.25(9) . . ?
N6 Cu1 N1 93.86(10) . . ?
N6 Cu1 N3 169.50(10) . . ?
N6 Cu1 N4 87.99(9) . . ?
N7 Cu1 N1 160.38(11) . . ?
N7 Cu1 N3 86.34(10) . . ?
N7 Cu1 N4 103.38(10) . . ?
N7 Cu1 N6 89.06(10) . . ?
C1 N1 Cu1 119.07(19) . . ?
C5 N1 Cu1 123.1(2) . . ?
C5 N1 C1 117.8(3) . . ?
C5 N2 H2 116.69(15) . . ?
C6 N2 H2 116.69(14) . . ?
C6 N2 C5 126.6(2) . . ?
C6 N3 Cu1 122.12(19) . . ?
C10 N3 Cu1 118.47(18) . . ?
C10 N3 C6 118.2(2) . . ?
C11 N4 Cu1 120.21(18) . . ?
C15 N4 Cu1 121.76(19) . . ?
C15 N4 C11 117.5(2) . . ?
C15 N5 H5 114.10(14) . . ?
C16 N5 H5 114.10(15) . . ?
C16 N5 C15 131.8(2) . . ?
C16 N6 Cu1 123.6(2) . . ?
C20 N6 Cu1 115.43(18) . . ?
C20 N6 C16 118.1(2) . . ?
N8 N7 Cu1 125.5(2) . . ?
N9 N8 N7 177.0(3) . . ?
H1 C1 N1 118.31(16) . . ?
C2 C1 N1 123.4(3) . . ?
C2 C1 H1 118.31(17) . . ?
H2a C2 C1 120.81(17) . . ?
C3 C2 C1 118.4(3) . . ?
C3 C2 H2a 120.81(18) . . ?
H3 C3 C2 120.40(18) . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3 120.40(18) . . ?
H4 C4 C3 120.31(18) . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4 120.31(17) . . ?
N2 C5 N1 119.5(3) . . ?
C4 C5 N1 121.8(3) . . ?
C4 C5 N2 118.7(3) . . ?
N3 C6 N2 120.3(2) . . ?
C7 C6 N2 118.4(2) . . ?
C7 C6 N3 121.3(3) . . ?
H7 C7 C6 120.39(17) . . ?
C8 C7 C6 119.2(3) . . ?
C8 C7 H7 120.39(16) . . ?
H8 C8 C7 120.07(16) . . ?
C9 C8 C7 119.9(3) . . ?
C9 C8 H8 120.07(17) . . ?
H9 C9 C8 121.07(17) . . ?
C10 C9 C8 117.9(3) . . ?
C10 C9 H9 121.07(19) . . ?
C9 C10 N3 123.4(3) . . ?
H10 C10 N3 118.32(15) . . ?
H10 C10 C9 118.32(19) . . ?
H11 C11 N4 117.96(15) . . ?
C12 C11 N4 124.1(3) . . ?
C12 C11 H11 117.96(18) . . ?
H12 C12 C11 121.25(18) . . ?
C13 C12 C11 117.5(3) . . ?
C13 C12 H12 121.25(17) . . ?
H13 C13 C12 120.05(17) . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 120.05(16) . . ?
H14 C14 C13 120.61(16) . . ?
C15 C14 C13 118.8(3) . . ?
C15 C14 H14 120.61(17) . . ?
N5 C15 N4 120.4(2) . . ?
C14 C15 N4 122.2(3) . . ?
C14 C15 N5 117.4(2) . . ?
N6 C16 N5 121.6(2) . . ?
C17 C16 N5 117.5(2) . . ?
C17 C16 N6 120.9(3) . . ?
H17 C17 C16 120.17(16) . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 H17 120.17(17) . . ?
H18 C18 C17 120.18(17) . . ?
C19 C18 C17 119.6(3) . . ?
C19 C18 H18 120.18(17) . . ?
H19 C19 C18 120.91(17) . . ?
C20 C19 C18 118.2(3) . . ?
C20 C19 H19 120.91(17) . . ?
C19 C20 N6 123.5(3) . . ?
H20 C20 N6 118.24(15) . . ?
H20 C20 C19 118.24(17) . . ?
H1b O1 H1a 104.5 . . ?
H2c O2 H2b 104.5 . . ?
H3b O3 H3a 104.5 . . ?
H4b O4 H4a 104.5 . . ?

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
Cu1 N1 C1 C2 -177.3(2) . . . . ?
Cu1 N1 C5 N2 -4.8(3) . . . . ?
Cu1 N1 C5 C4 175.6(2) . . . . ?
Cu1 N3 C6 N2 18.5(2) . . . . ?
Cu1 N3 C6 C7 -163.0(2) . . . . ?
Cu1 N3 C10 C9 167.2(2) . . . . ?
Cu1 N4 C11 C12 -169.6(2) . . . . ?
Cu1 N4 C15 N5 -8.4(2) . . . . ?
Cu1 N4 C15 C14 170.2(2) . . . . ?
Cu1 N6 C16 N5 20.8(3) . . . . ?
Cu1 N6 C16 C17 -158.7(2) . . . . ?
Cu1 N6 C20 C19 160.0(2) . . . . ?
N1 C1 C2 C3 0.8(4) . . . . ?
N1 C5 N2 C6 -35.5(4) . . . . ?
N1 C5 C4 C3 2.6(4) . . . . ?
N2 C5 C4 C3 -177.0(3) . . . . ?
N2 C6 N3 C10 -174.1(3) . . . . ?
N2 C6 C7 C8 173.4(3) . . . . ?
N3 C6 C7 C8 -5.0(3) . . . . ?
N3 C10 C9 C8 -2.2(4) . . . . ?
N4 C11 C12 C13 -0.5(3) . . . . ?
N4 C15 N5 C16 -21.6(4) . . . . ?
N4 C15 C14 C13 -0.8(3) . . . . ?
N5 C15 C14 C13 177.8(3) . . . . ?
N5 C16 N6 C20 -179.3(3) . . . . ?
N5 C16 C17 C18 -179.3(3) . . . . ?
N6 C16 C17 C18 0.2(4) . . . . ?
N6 C20 C19 C18 0.3(4) . . . . ?
C1 C2 C3 C4 -1.4(4) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C6 C7 C8 C9 1.9(3) . . . . ?
C7 C8 C9 C10 1.5(3) . . . . ?
C11 C12 C13 C14 -1.8(3) . . . . ?
C12 C13 C14 C15 2.5(3) . . . . ?
C16 C17 C18 C19 -1.4(3) . . . . ?
C17 C18 C19 C20 1.2(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
