# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_q1
_database_code_depnum_ccdc_archive 'CCDC 2153543'
loop_
_audit_author_name
_audit_author_address
'Dr. Kittipong Chainok'
;Thammasat University
Thailand
;
_audit_update_record             
;
2022-02-21 deposited with the CCDC.	2022-05-18 downloaded from the CCDC.
;
_audit_creation_date             2021-01-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H18 Cl Cu N4, Cl, H2 O'
_chemical_formula_sum            'C21 H20 Cl2 Cu N4 O'
_chemical_formula_weight         478.85
_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.6661(8)
_cell_length_b                   9.3649(5)
_cell_length_c                   14.0474(8)
_cell_angle_alpha                90
_cell_angle_beta                 109.943(2)
_cell_angle_gamma                90
_cell_volume                     2060.99(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    296.0
_cell_measurement_theta_max      28.227
_cell_measurement_theta_min      3.086
_shelx_estimated_absorpt_T_max   0.689
_shelx_estimated_absorpt_T_min   0.630
_exptl_absorpt_coefficient_mu    1.339
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0778 before and 0.0678 after correction.
The Ratio of minimum to maximum transmission is 0.9260.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark blue'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40421
_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         28.328
_diffrn_reflns_theta_min         3.189
_diffrn_ambient_temperature      296.0
_diffrn_detector                 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 QUEST CMOS PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4240
_reflns_number_total             5132
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         5132
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.035
_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)+(0.0283P)²+1.1769P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0776
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1(H1A,H1B)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14),
 C15(H15), C18(H18), C19(H19), C20(H20), C21(H21)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.29722(2) 0.34449(2) 0.51486(2) 0.02956(7) Uani 1 1 d . . . . .
Cl1 Cl 0.39098(3) 0.32784(6) 0.43161(4) 0.04434(13) Uani 1 1 d . . . . .
Cl2 Cl 0.10907(4) 0.21764(8) 0.32091(5) 0.06310(18) Uani 1 1 d . . . . .
O1 O 0.04352(15) 0.4956(2) 0.17489(17) 0.0778(6) Uani 1 1 d G . . . .
H1A H 0.064750 0.438690 0.224268 0.117 Uiso 1 1 d G U . . .
H1B H 0.008247 0.551058 0.187943 0.117 Uiso 1 1 d G U . . .
N1 N 0.29618(10) 0.13833(16) 0.55120(11) 0.0320(3) Uani 1 1 d . . . . .
N2 N 0.21998(9) 0.35872(15) 0.60258(10) 0.0257(3) Uani 1 1 d . . . . .
N3 N 0.23557(9) 0.52098(16) 0.44984(10) 0.0290(3) Uani 1 1 d . . . . .
N4 N 0.38412(9) 0.46114(16) 0.65377(11) 0.0312(3) Uani 1 1 d . . . . .
C1 C 0.35126(13) 0.0374(2) 0.54573(15) 0.0415(4) Uani 1 1 d . . . . .
H1 H 0.394502 0.061676 0.520848 0.050 Uiso 1 1 calc R U . . .
C2 C 0.34596(15) -0.1012(2) 0.57579(17) 0.0511(5) Uani 1 1 d . . . . .
H2 H 0.385019 -0.169594 0.571467 0.061 Uiso 1 1 calc R U . . .
C3 C 0.28179(16) -0.1365(2) 0.61232(17) 0.0515(6) Uani 1 1 d . . . . .
H3 H 0.277355 -0.229252 0.633603 0.062 Uiso 1 1 calc R U . . .
C4 C 0.22424(14) -0.0342(2) 0.61729(15) 0.0425(5) Uani 1 1 d . . . . .
H4 H 0.180348 -0.056975 0.641434 0.051 Uiso 1 1 calc R U . . .
C5 C 0.23266(11) 0.1033(2) 0.58576(13) 0.0317(4) Uani 1 1 d . . . . .
C6 C 0.17190(11) 0.22141(19) 0.58541(14) 0.0325(4) Uani 1 1 d . . . . .
H6A H 0.125520 0.223916 0.520923 0.039 Uiso 1 1 calc R U . . .
H6B H 0.147919 0.206037 0.638537 0.039 Uiso 1 1 calc R U . . .
C7 C 0.16463(10) 0.48250(18) 0.56962(12) 0.0261(3) Uani 1 1 d . . . . .
C8 C 0.10628(11) 0.5234(2) 0.61281(14) 0.0341(4) Uani 1 1 d . . . . .
H8 H 0.099781 0.470114 0.665556 0.041 Uiso 1 1 calc R U . . .
C9 C 0.05578(12) 0.6462(2) 0.57783(16) 0.0393(4) Uani 1 1 d . . . . .
H9 H 0.017059 0.674375 0.608706 0.047 Uiso 1 1 calc R U . . .
C10 C 0.06318(12) 0.7241(2) 0.49915(16) 0.0390(4) Uani 1 1 d . . . . .
H10 H 0.028983 0.804120 0.476250 0.047 Uiso 1 1 calc R U . . .
C11 C 0.12237(11) 0.6840(2) 0.45235(14) 0.0334(4) Uani 1 1 d . . . . .
C12 C 0.17400(10) 0.56280(18) 0.48856(12) 0.0267(3) Uani 1 1 d . . . . .
C13 C 0.13579(14) 0.7618(2) 0.37279(16) 0.0441(5) Uani 1 1 d . . . . .
H13 H 0.103161 0.842388 0.346439 0.053 Uiso 1 1 calc R U . . .
C14 C 0.19676(15) 0.7179(2) 0.33515(16) 0.0470(5) Uani 1 1 d . . . . .
H14 H 0.205740 0.768022 0.282525 0.056 Uiso 1 1 calc R U . . .
C15 C 0.24594(13) 0.5972(2) 0.37564(14) 0.0387(4) Uani 1 1 d . . . . .
H15 H 0.287697 0.569406 0.349301 0.046 Uiso 1 1 calc R U . . .
C16 C 0.27468(11) 0.3706(2) 0.71175(12) 0.0310(4) Uani 1 1 d . . . . .
H16A H 0.297364 0.277275 0.737064 0.037 Uiso 1 1 calc R U . . .
H16B H 0.240334 0.403524 0.750931 0.037 Uiso 1 1 calc R U . . .
C17 C 0.34692(10) 0.47268(19) 0.72460(12) 0.0285(3) Uani 1 1 d . . . . .
C18 C 0.37603(13) 0.5673(2) 0.80426(14) 0.0408(4) Uani 1 1 d . . . . .
H18 H 0.349038 0.574184 0.852123 0.049 Uiso 1 1 calc R U . . .
C19 C 0.44618(15) 0.6522(2) 0.81187(17) 0.0521(6) Uani 1 1 d . . . . .
H19 H 0.466839 0.716775 0.864913 0.062 Uiso 1 1 calc R U . . .
C20 C 0.48475(14) 0.6395(2) 0.74003(18) 0.0489(5) Uani 1 1 d . . . . .
H20 H 0.532204 0.694630 0.744012 0.059 Uiso 1 1 calc R U . . .
C21 C 0.45190(12) 0.5439(2) 0.66222(16) 0.0399(4) Uani 1 1 d . . . . .
H21 H 0.477762 0.536268 0.613310 0.048 Uiso 1 1 calc R 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 2.2540(5) . ?
Cu1 N1 1.9986(15) . ?
Cu1 N2 2.0676(13) . ?
Cu1 N3 1.9954(15) . ?
Cu1 N4 2.2738(15) . ?
O1 H1A 0.8500 . ?
O1 H1B 0.8502 . ?
N1 C1 1.338(2) . ?
N1 C5 1.347(2) . ?
N2 C6 1.491(2) . ?
N2 C7 1.455(2) . ?
N2 C16 1.497(2) . ?
N3 C12 1.372(2) . ?
N3 C15 1.322(2) . ?
N4 C17 1.344(2) . ?
N4 C21 1.342(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.377(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(3) . ?
C5 C6 1.498(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.365(2) . ?
C7 C12 1.417(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.411(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.364(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.410(3) . ?
C11 C12 1.410(2) . ?
C11 C13 1.414(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.359(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.398(3) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.499(2) . ?
C17 C18 1.380(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.387(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.374(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.374(3) . ?
C21 H21 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cu1 N4 97.31(4) . . ?
N1 Cu1 Cl1 97.68(5) . . ?
N1 Cu1 N2 81.30(6) . . ?
N1 Cu1 N4 107.66(6) . . ?
N2 Cu1 Cl1 175.12(4) . . ?
N2 Cu1 N4 78.55(5) . . ?
N3 Cu1 Cl1 99.19(4) . . ?
N3 Cu1 N1 150.36(6) . . ?
N3 Cu1 N2 83.77(6) . . ?
N3 Cu1 N4 94.17(6) . . ?
H1A O1 H1B 109.5 . . ?
C1 N1 Cu1 127.00(14) . . ?
C1 N1 C5 119.20(17) . . ?
C5 N1 Cu1 113.79(12) . . ?
C6 N2 Cu1 104.93(10) . . ?
C6 N2 C16 109.61(13) . . ?
C7 N2 Cu1 108.52(10) . . ?
C7 N2 C6 112.85(13) . . ?
C7 N2 C16 111.43(13) . . ?
C16 N2 Cu1 109.26(10) . . ?
C12 N3 Cu1 113.13(11) . . ?
C15 N3 Cu1 128.52(13) . . ?
C15 N3 C12 118.34(16) . . ?
C17 N4 Cu1 110.75(11) . . ?
C21 N4 Cu1 128.62(13) . . ?
C21 N4 C17 118.37(16) . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.1(2) . . ?
C2 C1 H1 119.0 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.7(2) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 118.9(2) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.29(18) . . ?
N1 C5 C6 115.64(15) . . ?
C4 C5 C6 123.05(17) . . ?
N2 C6 C5 108.10(14) . . ?
N2 C6 H6A 110.1 . . ?
N2 C6 H6B 110.1 . . ?
C5 C6 H6A 110.1 . . ?
C5 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
C8 C7 N2 123.55(15) . . ?
C8 C7 C12 119.91(16) . . ?
C12 C7 N2 116.54(14) . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.33(17) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.65(17) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.42(18) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 118.94(17) . . ?
C10 C11 C13 123.75(18) . . ?
C12 C11 C13 117.27(17) . . ?
N3 C12 C7 118.00(15) . . ?
N3 C12 C11 122.24(15) . . ?
C11 C12 C7 119.74(15) . . ?
C11 C13 H13 120.3 . . ?
C14 C13 C11 119.48(19) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 119.91(18) . . ?
C15 C14 H14 120.0 . . ?
N3 C15 C14 122.76(18) . . ?
N3 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
N2 C16 C17 110.73(13) . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
N4 C17 C16 114.44(15) . . ?
N4 C17 C18 121.92(17) . . ?
C18 C17 C16 123.59(16) . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 118.98(19) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.2(2) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.76(19) . . ?
C21 C20 H20 120.6 . . ?
N4 C21 C20 122.81(19) . . ?
N4 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1A Cl2 0.85 2.45 3.263(2) 161.0 . yes
O1 H1B Cl2 0.85 2.47 3.301(2) 165.6 2 yes
C4 H4 O1 0.93 2.55 3.394(3) 151.7 4_566 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C1 C2 177.99(15) . . . . ?
Cu1 N1 C5 C4 -177.97(14) . . . . ?
Cu1 N1 C5 C6 3.26(19) . . . . ?
Cu1 N2 C6 C5 41.94(15) . . . . ?
Cu1 N2 C7 C8 -179.24(14) . . . . ?
Cu1 N2 C7 C12 0.35(17) . . . . ?
Cu1 N2 C16 C17 43.40(16) . . . . ?
Cu1 N3 C12 C7 2.59(19) . . . . ?
Cu1 N3 C12 C11 -179.26(13) . . . . ?
Cu1 N3 C15 C14 178.47(16) . . . . ?
Cu1 N4 C17 C16 18.68(17) . . . . ?
Cu1 N4 C17 C18 -163.82(14) . . . . ?
Cu1 N4 C21 C20 161.26(16) . . . . ?
N1 C1 C2 C3 0.1(3) . . . . ?
N1 C5 C6 N2 -31.4(2) . . . . ?
N2 C7 C8 C9 178.93(16) . . . . ?
N2 C7 C12 N3 -2.0(2) . . . . ?
N2 C7 C12 C11 179.84(14) . . . . ?
N2 C16 C17 N4 -41.6(2) . . . . ?
N2 C16 C17 C18 141.00(17) . . . . ?
N4 C17 C18 C19 -0.6(3) . . . . ?
C1 N1 C5 C4 1.1(3) . . . . ?
C1 N1 C5 C6 -177.63(16) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C3 C4 C5 N1 -0.4(3) . . . . ?
C3 C4 C5 C6 178.24(18) . . . . ?
C4 C5 C6 N2 149.83(17) . . . . ?
C5 N1 C1 C2 -1.0(3) . . . . ?
C6 N2 C7 C8 64.9(2) . . . . ?
C6 N2 C7 C12 -115.49(16) . . . . ?
C6 N2 C16 C17 157.87(14) . . . . ?
C7 N2 C6 C5 159.92(14) . . . . ?
C7 N2 C16 C17 -76.50(17) . . . . ?
C7 C8 C9 C10 1.4(3) . . . . ?
C8 C7 C12 N3 177.63(15) . . . . ?
C8 C7 C12 C11 -0.6(2) . . . . ?
C8 C9 C10 C11 -0.8(3) . . . . ?
C9 C10 C11 C12 -0.4(3) . . . . ?
C9 C10 C11 C13 -177.81(19) . . . . ?
C10 C11 C12 N3 -177.06(16) . . . . ?
C10 C11 C12 C7 1.1(2) . . . . ?
C10 C11 C13 C14 177.4(2) . . . . ?
C11 C13 C14 C15 -0.4(3) . . . . ?
C12 N3 C15 C14 -0.2(3) . . . . ?
C12 C7 C8 C9 -0.6(3) . . . . ?
C12 C11 C13 C14 -0.1(3) . . . . ?
C13 C11 C12 N3 0.6(3) . . . . ?
C13 C11 C12 C7 178.67(17) . . . . ?
C13 C14 C15 N3 0.6(3) . . . . ?
C15 N3 C12 C7 -178.56(16) . . . . ?
C15 N3 C12 C11 -0.4(2) . . . . ?
C16 N2 C6 C5 -75.27(17) . . . . ?
C16 N2 C7 C8 -58.9(2) . . . . ?
C16 N2 C7 C12 120.69(15) . . . . ?
C16 C17 C18 C19 176.70(18) . . . . ?
C17 N4 C21 C20 0.1(3) . . . . ?
C17 C18 C19 C20 -0.1(3) . . . . ?
C18 C19 C20 C21 0.6(3) . . . . ?
C19 C20 C21 N4 -0.7(3) . . . . ?
C21 N4 C17 C16 -176.93(16) . . . . ?
C21 N4 C17 C18 0.6(3) . . . . ?

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

data_q2
_database_code_depnum_ccdc_archive 'CCDC 2153544'
loop_
_audit_author_name
_audit_author_address
'Dr. Kittipong Chainok'
;Thammasat University
Thailand
;
_audit_update_record             
;
2022-02-21 deposited with the CCDC.	2022-05-18 downloaded from the CCDC.
;
_audit_creation_date             2021-01-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C24 H18 Cl Cu N4), 2(Cl), 2(H2 O)'
_chemical_formula_sum            'C48 H40 Cl4 Cu2 N8 O2'
_chemical_formula_weight         1029.76
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   13.3798(14)
_cell_length_b                   24.690(3)
_cell_length_c                   14.1358(14)
_cell_angle_alpha                90
_cell_angle_beta                 108.542(2)
_cell_angle_gamma                90
_cell_volume                     4427.3(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.438
_cell_measurement_theta_min      3.752
_shelx_estimated_absorpt_T_max   0.501
_shelx_estimated_absorpt_T_min   0.437
_exptl_absorpt_coefficient_mu    3.816
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0508 before and 0.0472 after correction.
The Ratio of minimum to maximum transmission is 0.9262.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark blue'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            52938
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.480
_diffrn_reflns_theta_min         3.753
_diffrn_ambient_temperature      100
_diffrn_detector                 'PHOTON 200 CMOS DETECTOR'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'PHOTON 200 CMOS'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'κ-Geometry Diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'X-ray tube'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_target            Cu
_diffrn_source_type              'Micro focus tube'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8392
_reflns_number_total             8704
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         8704
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0248
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0323P)²+3.3846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0666
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1(H1A,H1B), O2(H2A,H2B)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C30(H30A,H30B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C32(H32), C33(H33), C34(H34), C37(H37),
 C38(H38), C39(H39), C41(H41), C42(H42), C43(H43), C46(H46), C47(H47), C48(H48)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.88695(2) 0.50579(2) 0.59700(2) 0.01199(6) Uani 1 1 d . . . . .
Cu2 Cu 0.49731(2) 0.79453(2) 0.59447(2) 0.01217(6) Uani 1 1 d . . . . .
Cl1 Cl 0.99433(3) 0.43583(2) 0.66515(3) 0.01936(8) Uani 1 1 d . . . . .
Cl2 Cl 0.64437(3) 0.81638(2) 0.55995(3) 0.02079(8) Uani 1 1 d . . . . .
Cl3 Cl 0.63968(3) 0.42665(2) 0.99818(3) 0.01858(8) Uani 1 1 d . . . . .
Cl4 Cl 0.62662(3) 0.68896(2) 0.30051(2) 0.01646(8) Uani 1 1 d . . . . .
O1 O 0.53580(10) 0.53905(5) 0.90114(9) 0.0260(3) Uani 1 1 d G . . . .
H1A H 0.565773 0.509722 0.926464 0.039 Uiso 1 1 d G U . . .
H1B H 0.490678 0.544913 0.930930 0.039 Uiso 1 1 d G U . . .
O2 O 0.58893(10) 0.59050(5) 0.15736(10) 0.0327(3) Uani 1 1 d G . . . .
H2A H 0.588526 0.618816 0.191435 0.049 Uiso 1 1 d G U . . .
H2B H 0.526317 0.588192 0.117391 0.049 Uiso 1 1 d G U . . .
N1 N 0.81861(10) 0.47270(5) 0.46264(9) 0.0142(2) Uani 1 1 d . . . . .
N2 N 0.78981(9) 0.57098(5) 0.52802(8) 0.0106(2) Uani 1 1 d . . . . .
N3 N 0.97072(9) 0.56343(5) 0.68695(9) 0.0142(2) Uani 1 1 d . . . . .
N4 N 0.76636(10) 0.49543(5) 0.66462(9) 0.0142(2) Uani 1 1 d . . . . .
N5 N 0.42647(10) 0.86611(5) 0.55766(9) 0.0162(2) Uani 1 1 d . . . . .
N6 N 0.36704(9) 0.78186(5) 0.64681(9) 0.0117(2) Uani 1 1 d . . . . .
N7 N 0.55731(9) 0.73165(5) 0.68286(9) 0.0134(2) Uani 1 1 d . . . . .
N8 N 0.40214(10) 0.74583(5) 0.47372(9) 0.0138(2) Uani 1 1 d . . . . .
C1 C 0.81355(13) 0.41934(6) 0.44181(11) 0.0185(3) Uani 1 1 d . . . . .
H1 H 0.849070 0.394609 0.492940 0.022 Uiso 1 1 calc R U . . .
C2 C 0.75831(13) 0.39941(6) 0.34840(12) 0.0201(3) Uani 1 1 d . . . . .
H2 H 0.755617 0.361569 0.335650 0.024 Uiso 1 1 calc R U . . .
C3 C 0.70675(12) 0.43561(6) 0.27339(11) 0.0178(3) Uani 1 1 d . . . . .
H3 H 0.668896 0.422843 0.208469 0.021 Uiso 1 1 calc R U . . .
C4 C 0.71127(11) 0.49066(6) 0.29456(11) 0.0146(3) Uani 1 1 d . . . . .
H4 H 0.676440 0.516125 0.244558 0.018 Uiso 1 1 calc R U . . .
C5 C 0.76777(11) 0.50778(6) 0.39038(10) 0.0124(3) Uani 1 1 d . . . . .
C6 C 0.78091(11) 0.56658(6) 0.41994(10) 0.0125(3) Uani 1 1 d . . . . .
H6A H 0.845125 0.581334 0.408945 0.015 Uiso 1 1 calc R U . . .
H6B H 0.719450 0.587641 0.378859 0.015 Uiso 1 1 calc R U . . .
C7 C 0.84298(11) 0.62098(6) 0.57342(10) 0.0117(3) Uani 1 1 d . . . . .
C8 C 0.80862(11) 0.67160(6) 0.53807(11) 0.0141(3) Uani 1 1 d . . . . .
H8 H 0.748905 0.675517 0.480117 0.017 Uiso 1 1 calc R U . . .
C9 C 0.86214(12) 0.71809(6) 0.58792(11) 0.0161(3) Uani 1 1 d . . . . .
H9 H 0.838055 0.753067 0.562875 0.019 Uiso 1 1 calc R U . . .
C10 C 0.94818(12) 0.71328(6) 0.67177(11) 0.0163(3) Uani 1 1 d . . . . .
H10 H 0.982410 0.744845 0.705170 0.020 Uiso 1 1 calc R U . . .
C11 C 0.98621(11) 0.66143(6) 0.70879(11) 0.0150(3) Uani 1 1 d . . . . .
C12 C 0.93439(11) 0.61471(6) 0.65785(10) 0.0127(3) Uani 1 1 d . . . . .
C13 C 1.07449(12) 0.65331(7) 0.79532(11) 0.0186(3) Uani 1 1 d . . . . .
H13 H 1.110471 0.683487 0.832518 0.022 Uiso 1 1 calc R U . . .
C14 C 1.10747(12) 0.60184(7) 0.82485(11) 0.0204(3) Uani 1 1 d . . . . .
H14 H 1.165607 0.595912 0.883423 0.025 Uiso 1 1 calc R U . . .
C15 C 1.05438(12) 0.55762(7) 0.76756(11) 0.0178(3) Uani 1 1 d . . . . .
H15 H 1.079609 0.522093 0.787524 0.021 Uiso 1 1 calc R U . . .
C16 C 0.68723(11) 0.56497(6) 0.54551(10) 0.0122(3) Uani 1 1 d . . . . .
C17 C 0.60047(11) 0.59494(6) 0.49461(11) 0.0155(3) Uani 1 1 d . . . . .
H17 H 0.603991 0.619107 0.443474 0.019 Uiso 1 1 calc R U . . .
C18 C 0.50575(12) 0.58988(6) 0.51819(12) 0.0197(3) Uani 1 1 d . . . . .
H18 H 0.446097 0.610828 0.482556 0.024 Uiso 1 1 calc R U . . .
C19 C 0.49860(12) 0.55534(6) 0.59141(12) 0.0196(3) Uani 1 1 d . . . . .
H19 H 0.434922 0.553179 0.607401 0.024 Uiso 1 1 calc R U . . .
C20 C 0.58595(12) 0.52281(6) 0.64343(11) 0.0167(3) Uani 1 1 d . . . . .
C21 C 0.68079(11) 0.52729(6) 0.61961(10) 0.0130(3) Uani 1 1 d . . . . .
C22 C 0.58383(13) 0.48495(6) 0.71845(12) 0.0211(3) Uani 1 1 d . . . . .
H22 H 0.522075 0.481141 0.737296 0.025 Uiso 1 1 calc R U . . .
C23 C 0.67051(14) 0.45406(6) 0.76345(11) 0.0219(3) Uani 1 1 d . . . . .
H23 H 0.670058 0.428806 0.814014 0.026 Uiso 1 1 calc R U . . .
C24 C 0.76061(13) 0.46033(6) 0.73348(11) 0.0183(3) Uani 1 1 d . . . . .
H24 H 0.820295 0.438273 0.764230 0.022 Uiso 1 1 calc R U . . .
C25 C 0.44535(13) 0.90111(7) 0.49235(13) 0.0233(3) Uani 1 1 d . . . . .
H25 H 0.499999 0.893328 0.464906 0.028 Uiso 1 1 calc R U . . .
C26 C 0.38723(14) 0.94815(7) 0.46411(13) 0.0265(4) Uani 1 1 d . . . . .
H26 H 0.402163 0.972449 0.418255 0.032 Uiso 1 1 calc R U . . .
C27 C 0.30702(13) 0.95937(6) 0.50351(13) 0.0238(3) Uani 1 1 d . . . . .
H27 H 0.266035 0.991370 0.484823 0.029 Uiso 1 1 calc R U . . .
C28 C 0.28733(12) 0.92316(6) 0.57078(12) 0.0188(3) Uani 1 1 d . . . . .
H28 H 0.232391 0.929876 0.598384 0.023 Uiso 1 1 calc R U . . .
C29 C 0.34916(11) 0.87709(6) 0.59691(11) 0.0147(3) Uani 1 1 d . . . . .
C30 C 0.33874(11) 0.83717(6) 0.67380(11) 0.0146(3) Uani 1 1 d . . . . .
H30A H 0.386303 0.847524 0.740612 0.017 Uiso 1 1 calc R U . . .
H30B H 0.265465 0.837182 0.675836 0.017 Uiso 1 1 calc R U . . .
C31 C 0.40300(11) 0.74444(6) 0.73180(10) 0.0129(3) Uani 1 1 d . . . . .
C32 C 0.34783(12) 0.73440(6) 0.79667(11) 0.0155(3) Uani 1 1 d . . . . .
H32 H 0.285022 0.753951 0.790943 0.019 Uiso 1 1 calc R U . . .
C33 C 0.38461(12) 0.69483(6) 0.87223(11) 0.0173(3) Uani 1 1 d . . . . .
H33 H 0.346413 0.688306 0.917408 0.021 Uiso 1 1 calc R U . . .
C34 C 0.47421(12) 0.66584(6) 0.88125(11) 0.0175(3) Uani 1 1 d . . . . .
H34 H 0.496617 0.638743 0.931251 0.021 Uiso 1 1 calc R U . . .
C35 C 0.53368(12) 0.67604(6) 0.81642(11) 0.0151(3) Uani 1 1 d . . . . .
C36 C 0.49884(11) 0.71680(6) 0.74252(10) 0.0127(3) Uani 1 1 d . . . . .
C37 C 0.62819(12) 0.64831(6) 0.82221(11) 0.0189(3) Uani 1 1 d . . . . .
H37 H 0.652983 0.619877 0.869102 0.023 Uiso 1 1 calc R U . . .
C38 C 0.68334(12) 0.66285(6) 0.75972(12) 0.0200(3) Uani 1 1 d . . . . .
H38 H 0.746163 0.644167 0.762084 0.024 Uiso 1 1 calc R U . . .
C39 C 0.64643(12) 0.70572(6) 0.69177(11) 0.0168(3) Uani 1 1 d . . . . .
H39 H 0.687078 0.716434 0.650758 0.020 Uiso 1 1 calc R U . . .
C40 C 0.28075(11) 0.75677(5) 0.56639(10) 0.0120(3) Uani 1 1 d . . . . .
C41 C 0.18164(11) 0.75076(6) 0.57337(11) 0.0145(3) Uani 1 1 d . . . . .
H41 H 0.165163 0.765826 0.628462 0.017 Uiso 1 1 calc R U . . .
C42 C 0.10346(11) 0.72205(6) 0.49845(11) 0.0160(3) Uani 1 1 d . . . . .
H42 H 0.034769 0.718152 0.503673 0.019 Uiso 1 1 calc R U . . .
C43 C 0.12587(12) 0.69993(6) 0.41879(11) 0.0160(3) Uani 1 1 d . . . . .
H43 H 0.073318 0.679951 0.370196 0.019 Uiso 1 1 calc R U . . .
C44 C 0.22670(12) 0.70663(5) 0.40837(10) 0.0143(3) Uani 1 1 d . . . . .
C45 C 0.30464(11) 0.73620(5) 0.48180(10) 0.0124(3) Uani 1 1 d . . . . .
C46 C 0.25523(13) 0.68534(6) 0.32706(11) 0.0180(3) Uani 1 1 d . . . . .
H46 H 0.205711 0.664870 0.276612 0.022 Uiso 1 1 calc R U . . .
C47 C 0.35378(13) 0.69438(6) 0.32165(11) 0.0201(3) Uani 1 1 d . . . . .
H47 H 0.373931 0.679842 0.268178 0.024 Uiso 1 1 calc R U . . .
C48 C 0.42545(12) 0.72563(6) 0.39664(11) 0.0172(3) Uani 1 1 d . . . . .
H48 H 0.493416 0.732462 0.391518 0.021 Uiso 1 1 calc R 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 2.2573(4) . ?
Cu1 N1 2.0016(12) . ?
Cu1 N2 2.1034(12) . ?
Cu1 N3 1.9981(13) . ?
Cu1 N4 2.1361(13) . ?
Cu2 Cl2 2.2385(4) . ?
Cu2 N5 1.9947(13) . ?
Cu2 N6 2.1222(12) . ?
Cu2 N7 1.9944(12) . ?
Cu2 N8 2.1445(12) . ?
O1 H1A 0.8498 . ?
O1 H1B 0.8512 . ?
O2 H2A 0.8500 . ?
O2 H2B 0.8504 . ?
N1 C1 1.3472(19) . ?
N1 C5 1.3469(18) . ?
N2 C6 1.4982(17) . ?
N2 C7 1.4670(17) . ?
N2 C16 1.4773(18) . ?
N3 C12 1.3714(19) . ?
N3 C15 1.3269(19) . ?
N4 C21 1.3680(19) . ?
N4 C24 1.3236(19) . ?
N5 C25 1.346(2) . ?
N5 C29 1.3477(19) . ?
N6 C30 1.4985(17) . ?
N6 C31 1.4699(18) . ?
N6 C40 1.4745(17) . ?
N7 C36 1.3700(19) . ?
N7 C39 1.3237(19) . ?
N8 C45 1.3661(19) . ?
N8 C48 1.3226(19) . ?
C1 H1 0.9500 . ?
C1 C2 1.382(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(2) . ?
C5 C6 1.5054(19) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.370(2) . ?
C7 C12 1.4198(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.416(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.370(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.415(2) . ?
C11 C12 1.419(2) . ?
C11 C13 1.419(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.366(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.409(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.372(2) . ?
C16 C21 1.424(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.415(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.368(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.416(2) . ?
C20 C21 1.417(2) . ?
C20 C22 1.421(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.365(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.408(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.384(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(2) . ?
C29 C30 1.506(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.370(2) . ?
C31 C36 1.418(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.415(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.367(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.414(2) . ?
C35 C36 1.418(2) . ?
C35 C37 1.417(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.367(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.409(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.369(2) . ?
C40 C45 1.4258(19) . ?
C41 H41 0.9500 . ?
C41 C42 1.419(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.368(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.413(2) . ?
C44 C45 1.418(2) . ?
C44 C46 1.422(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.363(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.411(2) . ?
C48 H48 0.9500 . ?

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 97.43(4) . . ?
N1 Cu1 N2 81.02(5) . . ?
N1 Cu1 N4 101.16(5) . . ?
N2 Cu1 Cl1 177.36(3) . . ?
N2 Cu1 N4 81.71(5) . . ?
N3 Cu1 Cl1 96.97(4) . . ?
N3 Cu1 N1 152.77(5) . . ?
N3 Cu1 N2 83.62(5) . . ?
N3 Cu1 N4 98.70(5) . . ?
N4 Cu1 Cl1 100.73(4) . . ?
N5 Cu2 Cl2 96.16(4) . . ?
N5 Cu2 N6 81.19(5) . . ?
N5 Cu2 N8 100.17(5) . . ?
N6 Cu2 Cl2 171.05(3) . . ?
N6 Cu2 N8 81.32(5) . . ?
N7 Cu2 Cl2 96.75(4) . . ?
N7 Cu2 N5 156.39(5) . . ?
N7 Cu2 N6 83.01(5) . . ?
N7 Cu2 N8 94.65(5) . . ?
N8 Cu2 Cl2 107.59(4) . . ?
H1A O1 H1B 104.5 . . ?
H2A O2 H2B 104.4 . . ?
C1 N1 Cu1 125.64(10) . . ?
C1 N1 C5 119.01(13) . . ?
C5 N1 Cu1 115.17(10) . . ?
C6 N2 Cu1 104.73(8) . . ?
C7 N2 Cu1 107.39(8) . . ?
C7 N2 C6 112.17(10) . . ?
C7 N2 C16 111.01(10) . . ?
C16 N2 Cu1 108.40(8) . . ?
C16 N2 C6 112.74(11) . . ?
C12 N3 Cu1 113.14(9) . . ?
C15 N3 Cu1 128.23(11) . . ?
C15 N3 C12 118.63(13) . . ?
C21 N4 Cu1 111.26(9) . . ?
C24 N4 Cu1 129.52(11) . . ?
C24 N4 C21 118.87(13) . . ?
C25 N5 Cu2 124.79(11) . . ?
C25 N5 C29 119.29(13) . . ?
C29 N5 Cu2 115.73(10) . . ?
C30 N6 Cu2 104.85(8) . . ?
C31 N6 Cu2 106.61(8) . . ?
C31 N6 C30 114.10(11) . . ?
C31 N6 C40 109.80(11) . . ?
C40 N6 Cu2 108.77(8) . . ?
C40 N6 C30 112.32(11) . . ?
C36 N7 Cu2 113.53(9) . . ?
C39 N7 Cu2 127.37(10) . . ?
C39 N7 C36 119.03(13) . . ?
C45 N8 Cu2 111.85(9) . . ?
C48 N8 Cu2 129.14(10) . . ?
C48 N8 C45 119.01(13) . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.09(14) . . ?
C2 C1 H1 119.0 . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 118.97(14) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.19(14) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.70(13) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 122.03(13) . . ?
N1 C5 C6 115.04(12) . . ?
C4 C5 C6 122.87(13) . . ?
N2 C6 C5 108.50(11) . . ?
N2 C6 H6A 110.0 . . ?
N2 C6 H6B 110.0 . . ?
C5 C6 H6A 110.0 . . ?
C5 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
C8 C7 N2 123.26(12) . . ?
C8 C7 C12 120.38(13) . . ?
C12 C7 N2 116.37(12) . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 119.99(13) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.87(14) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.19(13) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 119.19(13) . . ?
C10 C11 C13 123.34(14) . . ?
C12 C11 C13 117.47(14) . . ?
N3 C12 C7 118.77(12) . . ?
N3 C12 C11 121.93(13) . . ?
C11 C12 C7 119.29(13) . . ?
C11 C13 H13 120.2 . . ?
C14 C13 C11 119.62(14) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.35(14) . . ?
C15 C14 H14 120.3 . . ?
N3 C15 C14 122.89(14) . . ?
N3 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C17 C16 N2 122.30(12) . . ?
C17 C16 C21 119.95(13) . . ?
C21 C16 N2 117.74(12) . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.06(14) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.11(14) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.13(14) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 119.06(14) . . ?
C19 C20 C22 123.49(14) . . ?
C21 C20 C22 117.44(14) . . ?
N4 C21 C16 118.71(13) . . ?
N4 C21 C20 121.66(13) . . ?
C20 C21 C16 119.62(13) . . ?
C20 C22 H22 120.0 . . ?
C23 C22 C20 119.99(15) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.6 . . ?
C22 C23 C24 118.72(14) . . ?
C24 C23 H23 120.6 . . ?
N4 C24 C23 123.30(15) . . ?
N4 C24 H24 118.4 . . ?
C23 C24 H24 118.4 . . ?
N5 C25 H25 119.1 . . ?
N5 C25 C26 121.73(15) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.21(15) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 119.07(15) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 H28 120.5 . . ?
C29 C28 C27 118.90(15) . . ?
C29 C28 H28 120.5 . . ?
N5 C29 C28 121.79(14) . . ?
N5 C29 C30 115.13(12) . . ?
C28 C29 C30 123.03(14) . . ?
N6 C30 C29 108.89(11) . . ?
N6 C30 H30A 109.9 . . ?
N6 C30 H30B 109.9 . . ?
C29 C30 H30A 109.9 . . ?
C29 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
C32 C31 N6 123.68(13) . . ?
C32 C31 C36 120.19(13) . . ?
C36 C31 N6 116.10(12) . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.86(14) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.06(14) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.26(14) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C36 118.87(14) . . ?
C34 C35 C37 123.51(14) . . ?
C37 C35 C36 117.61(13) . . ?
N7 C36 C31 118.65(13) . . ?
N7 C36 C35 121.68(13) . . ?
C31 C36 C35 119.64(13) . . ?
C35 C37 H37 120.3 . . ?
C38 C37 C35 119.41(14) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.57(14) . . ?
C39 C38 H38 120.2 . . ?
N7 C39 C38 122.56(14) . . ?
N7 C39 H39 118.7 . . ?
C38 C39 H39 118.7 . . ?
C41 C40 N6 121.93(12) . . ?
C41 C40 C45 120.17(13) . . ?
C45 C40 N6 117.83(12) . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.09(13) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.75(14) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.39(13) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 C45 119.23(13) . . ?
C43 C44 C46 123.49(14) . . ?
C45 C44 C46 117.27(14) . . ?
N8 C45 C40 118.87(12) . . ?
N8 C45 C44 121.87(13) . . ?
C44 C45 C40 119.26(13) . . ?
C44 C46 H46 120.1 . . ?
C47 C46 C44 119.86(14) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 120.5 . . ?
C46 C47 C48 119.05(14) . . ?
C48 C47 H47 120.5 . . ?
N8 C48 C47 122.88(14) . . ?
N8 C48 H48 118.6 . . ?
C47 C48 H48 118.6 . . ?

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 175.27(12) . . . . ?
Cu1 N1 C5 C4 -176.21(11) . . . . ?
Cu1 N1 C5 C6 6.41(15) . . . . ?
Cu1 N2 C6 C5 41.25(12) . . . . ?
Cu1 N2 C7 C8 171.57(11) . . . . ?
Cu1 N2 C7 C12 -8.27(14) . . . . ?
Cu1 N2 C16 C17 -167.28(11) . . . . ?
Cu1 N2 C16 C21 14.03(14) . . . . ?
Cu1 N3 C12 C7 2.44(16) . . . . ?
Cu1 N3 C12 C11 -176.71(10) . . . . ?
Cu1 N3 C15 C14 179.55(11) . . . . ?
Cu1 N4 C21 C16 -6.19(15) . . . . ?
Cu1 N4 C21 C20 172.43(10) . . . . ?
Cu1 N4 C24 C23 -172.65(11) . . . . ?
Cu2 N5 C25 C26 174.65(13) . . . . ?
Cu2 N5 C29 C28 -174.32(11) . . . . ?
Cu2 N5 C29 C30 8.29(16) . . . . ?
Cu2 N6 C30 C29 39.48(12) . . . . ?
Cu2 N6 C31 C32 167.46(11) . . . . ?
Cu2 N6 C31 C36 -14.58(14) . . . . ?
Cu2 N6 C40 C41 -170.69(11) . . . . ?
Cu2 N6 C40 C45 12.35(14) . . . . ?
Cu2 N7 C36 C31 3.33(16) . . . . ?
Cu2 N7 C36 C35 -174.45(10) . . . . ?
Cu2 N7 C39 C38 177.54(11) . . . . ?
Cu2 N8 C45 C40 -2.15(15) . . . . ?
Cu2 N8 C45 C44 177.53(10) . . . . ?
Cu2 N8 C48 C47 -179.39(11) . . . . ?
N1 C1 C2 C3 0.3(2) . . . . ?
N1 C5 C6 N2 -33.27(16) . . . . ?
N2 C7 C8 C9 177.89(12) . . . . ?
N2 C7 C12 N3 4.36(18) . . . . ?
N2 C7 C12 C11 -176.47(12) . . . . ?
N2 C16 C17 C18 -176.36(13) . . . . ?
N2 C16 C21 N4 -5.48(19) . . . . ?
N2 C16 C21 C20 175.87(12) . . . . ?
N5 C25 C26 C27 -0.5(3) . . . . ?
N5 C29 C30 N6 -33.44(17) . . . . ?
N6 C31 C32 C33 175.47(13) . . . . ?
N6 C31 C36 N7 8.43(18) . . . . ?
N6 C31 C36 C35 -173.74(12) . . . . ?
N6 C40 C41 C42 -174.29(12) . . . . ?
N6 C40 C45 N8 -7.15(18) . . . . ?
N6 C40 C45 C44 173.16(12) . . . . ?
C1 N1 C5 C4 -0.8(2) . . . . ?
C1 N1 C5 C6 -178.17(13) . . . . ?
C1 C2 C3 C4 -0.6(2) . . . . ?
C2 C3 C4 C5 0.2(2) . . . . ?
C3 C4 C5 N1 0.5(2) . . . . ?
C3 C4 C5 C6 177.66(13) . . . . ?
C4 C5 C6 N2 149.38(13) . . . . ?
C5 N1 C1 C2 0.4(2) . . . . ?
C6 N2 C7 C8 57.03(17) . . . . ?
C6 N2 C7 C12 -122.82(13) . . . . ?
C6 N2 C16 C17 -51.81(17) . . . . ?
C6 N2 C16 C21 129.50(13) . . . . ?
C7 N2 C6 C5 157.42(11) . . . . ?
C7 N2 C16 C17 75.00(16) . . . . ?
C7 N2 C16 C21 -103.69(14) . . . . ?
C7 C8 C9 C10 -0.2(2) . . . . ?
C8 C7 C12 N3 -175.49(13) . . . . ?
C8 C7 C12 C11 3.7(2) . . . . ?
C8 C9 C10 C11 1.3(2) . . . . ?
C9 C10 C11 C12 0.2(2) . . . . ?
C9 C10 C11 C13 -179.73(14) . . . . ?
C10 C11 C12 N3 176.52(13) . . . . ?
C10 C11 C12 C7 -2.6(2) . . . . ?
C10 C11 C13 C14 -178.62(14) . . . . ?
C11 C13 C14 C15 1.3(2) . . . . ?
C12 N3 C15 C14 0.2(2) . . . . ?
C12 C7 C8 C9 -2.3(2) . . . . ?
C12 C11 C13 C14 1.4(2) . . . . ?
C13 C11 C12 N3 -3.5(2) . . . . ?
C13 C11 C12 C7 177.31(13) . . . . ?
C13 C14 C15 N3 -2.2(2) . . . . ?
C15 N3 C12 C7 -178.11(13) . . . . ?
C15 N3 C12 C11 2.7(2) . . . . ?
C16 N2 C6 C5 -76.39(14) . . . . ?
C16 N2 C7 C8 -70.09(16) . . . . ?
C16 N2 C7 C12 110.06(13) . . . . ?
C16 C17 C18 C19 -0.1(2) . . . . ?
C17 C16 C21 N4 175.80(13) . . . . ?
C17 C16 C21 C20 -2.8(2) . . . . ?
C17 C18 C19 C20 -1.6(2) . . . . ?
C18 C19 C20 C21 1.0(2) . . . . ?
C18 C19 C20 C22 -178.25(15) . . . . ?
C19 C20 C21 N4 -177.43(13) . . . . ?
C19 C20 C21 C16 1.2(2) . . . . ?
C19 C20 C22 C23 178.33(15) . . . . ?
C20 C22 C23 C24 -0.4(2) . . . . ?
C21 N4 C24 C23 -0.2(2) . . . . ?
C21 C16 C17 C18 2.3(2) . . . . ?
C21 C20 C22 C23 -1.0(2) . . . . ?
C22 C20 C21 N4 1.9(2) . . . . ?
C22 C20 C21 C16 -179.49(13) . . . . ?
C22 C23 C24 N4 1.1(2) . . . . ?
C24 N4 C21 C16 -179.95(13) . . . . ?
C24 N4 C21 C20 -1.3(2) . . . . ?
C25 N5 C29 C28 0.9(2) . . . . ?
C25 N5 C29 C30 -176.44(13) . . . . ?
C25 C26 C27 C28 0.3(3) . . . . ?
C26 C27 C28 C29 0.5(2) . . . . ?
C27 C28 C29 N5 -1.1(2) . . . . ?
C27 C28 C29 C30 176.08(14) . . . . ?
C28 C29 C30 N6 149.21(13) . . . . ?
C29 N5 C25 C26 -0.2(2) . . . . ?
C30 N6 C31 C32 52.22(18) . . . . ?
C30 N6 C31 C36 -129.83(13) . . . . ?
C30 N6 C40 C41 -55.09(17) . . . . ?
C30 N6 C40 C45 127.95(13) . . . . ?
C31 N6 C30 C29 155.76(11) . . . . ?
C31 N6 C40 C41 73.00(16) . . . . ?
C31 N6 C40 C45 -103.97(14) . . . . ?
C31 C32 C33 C34 -0.6(2) . . . . ?
C32 C31 C36 N7 -173.54(13) . . . . ?
C32 C31 C36 C35 4.3(2) . . . . ?
C32 C33 C34 C35 1.8(2) . . . . ?
C33 C34 C35 C36 0.2(2) . . . . ?
C33 C34 C35 C37 178.95(14) . . . . ?
C34 C35 C36 N7 174.61(13) . . . . ?
C34 C35 C36 C31 -3.1(2) . . . . ?
C34 C35 C37 C38 -176.60(14) . . . . ?
C35 C37 C38 C39 1.1(2) . . . . ?
C36 N7 C39 C38 0.7(2) . . . . ?
C36 C31 C32 C33 -2.4(2) . . . . ?
C36 C35 C37 C38 2.2(2) . . . . ?
C37 C35 C36 N7 -4.2(2) . . . . ?
C37 C35 C36 C31 178.00(13) . . . . ?
C37 C38 C39 N7 -2.7(2) . . . . ?
C39 N7 C36 C31 -179.40(13) . . . . ?
C39 N7 C36 C35 2.8(2) . . . . ?
C40 N6 C30 C29 -78.46(14) . . . . ?
C40 N6 C31 C32 -74.88(16) . . . . ?
C40 N6 C31 C36 103.08(14) . . . . ?
C40 C41 C42 C43 0.2(2) . . . . ?
C41 C40 C45 N8 175.83(13) . . . . ?
C41 C40 C45 C44 -3.9(2) . . . . ?
C41 C42 C43 C44 -1.8(2) . . . . ?
C42 C43 C44 C45 0.5(2) . . . . ?
C42 C43 C44 C46 -179.26(14) . . . . ?
C43 C44 C45 N8 -177.37(12) . . . . ?
C43 C44 C45 C40 2.3(2) . . . . ?
C43 C44 C46 C47 178.91(14) . . . . ?
C44 C46 C47 C48 -1.0(2) . . . . ?
C45 N8 C48 C47 0.1(2) . . . . ?
C45 C40 C41 C42 2.6(2) . . . . ?
C45 C44 C46 C47 -0.8(2) . . . . ?
C46 C44 C45 N8 2.4(2) . . . . ?
C46 C44 C45 C40 -177.95(12) . . . . ?
C46 C47 C48 N8 1.5(2) . . . . ?
C48 N8 C45 C40 178.31(13) . . . . ?
C48 N8 C45 C44 -2.0(2) . . . . ?

_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_q3
_database_code_depnum_ccdc_archive 'CCDC 2153545'
loop_
_audit_author_name
_audit_author_address
'Dr. Kittipong Chainok'
;Thammasat University
Thailand
;
_audit_update_record             
;
2022-02-21 deposited with the CCDC.	2022-05-18 downloaded from the CCDC.
;
_audit_creation_date             2021-01-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C27 H18 Cl Cu N4), Cl4 Cu'
_chemical_formula_sum            'C54 H36 Cl6 Cu3 N8'
_chemical_formula_weight         1200.23
_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'

_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                   13.9396(18)
_cell_length_b                   15.824(2)
_cell_length_c                   16.096(2)
_cell_angle_alpha                111.357(4)
_cell_angle_beta                 98.835(4)
_cell_angle_gamma                115.205(4)
_cell_volume                     2783.9(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.761
_cell_measurement_theta_min      2.96
_shelx_estimated_absorpt_T_max   0.768
_shelx_estimated_absorpt_T_min   0.636
_exptl_absorpt_coefficient_mu    1.466
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0886 before and 0.0642 after correction.
The Ratio of minimum to maximum transmission is 0.8792.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark blue'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1210
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            76310
_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         28.821
_diffrn_reflns_theta_min         2.921
_diffrn_ambient_temperature      296
_diffrn_detector                 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'BRUKER D8 QUEST CMOS PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10772
_reflns_number_total             14494
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         14494
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.033
_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)+(0.0615P)²+1.7606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1251
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Cu3-Cl3 \\sim Cu3A-Cl3A
 with sigma of 0.02
 Cu3-Cl4 \\sim Cu3A-Cl4A
 with sigma of 0.02
 Cu3-Cl5 \\sim Cu3A-Cl5A
 with sigma of 0.02
 Cu3-Cl6 \\sim Cu3A-Cl6A
 with sigma of 0.02
 Cl4-Cl6 \\sim Cl4A-Cl6A
 with sigma of 0.04
 Cl5-Cl6 \\sim Cl5A-Cl6A
 with sigma of 0.04
 Cl4-Cl5 \\sim Cl4A-Cl5A
 with sigma of 0.04
 Cl3-Cl4 \\sim Cl3A-Cl4A
 with sigma of 0.04
 Cl3-Cl5 \\sim Cl3A-Cl5A
 with sigma of 0.04
 Cl3-Cl6 \\sim Cl3A-Cl6A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(Cl6A) \\sim Ueq, Uanis(Cl4A) \\sim Ueq, Uanis(Cu3A) \\sim Ueq,
Uanis(Cl3A) \\sim Ueq, Uanis(Cl5A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 Cu3A, Cl3A, Cl4A, Cl5A, Cl6A
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 Cu3, Cl3, Cl4, Cl5, Cl6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(Cu3A)=Sof(Cl3A)=Sof(Cl4A)=Sof(Cl5A)=Sof(Cl6A)=1-FVAR(1)
 Sof(Cu3)=Sof(Cl3)=Sof(Cl4)=Sof(Cl5)=Sof(Cl6)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C34(H34), C35(H35), C36(H36),
 C37(H37), C38(H38), C39(H39), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47),
  C48(H48), C52(H52), C53(H53), C54(H54)
;
_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 0.29609(3) 0.60107(2) 0.96485(2) 0.03590(9) Uani 1 1 d . . . . .
Cu2 Cu -0.29769(3) 0.67560(2) 0.79926(2) 0.03837(9) Uani 1 1 d . . . . .
Cu3 Cu 0.23508(11) 0.92340(10) 0.60793(10) 0.0459(4) Uani 0.868(6) 1 d D . P A
1
Cu3A Cu 0.2397(4) 0.9248(4) 0.6081(4) 0.0119(13) Uani 0.132(6) 1 d D U P A 2
Cl1 Cl 0.37029(7) 0.65102(7) 1.11854(5) 0.05371(18) Uani 1 1 d . . . . .
Cl2 Cl -0.43932(7) 0.63874(6) 0.85436(6) 0.0614(2) Uani 1 1 d . . . . .
Cl3 Cl 0.22965(18) 1.00012(19) 0.75307(11) 0.0761(6) Uani 0.868(6) 1 d D . P A
1
Cl3A Cl 0.2250(11) 0.9657(9) 0.7529(7) 0.0538(18) Uani 0.132(6) 1 d D U P A 2
Cl4 Cl 0.0758(2) 0.75921(14) 0.5410(2) 0.0531(5) Uani 0.868(6) 1 d D . P A 1
Cl4A Cl 0.0816(15) 0.7453(11) 0.5348(14) 0.0485(19) Uani 0.132(6) 1 d D U P A 2
Cl5 Cl 0.29145(16) 1.06318(8) 0.57783(12) 0.0685(5) Uani 0.868(6) 1 d D . P A 1
Cl5A Cl 0.2399(15) 1.0531(8) 0.5911(7) 0.072(2) Uani 0.132(6) 1 d D U P A 2
Cl6 Cl 0.35162(13) 0.87207(9) 0.55735(17) 0.0645(5) Uani 0.868(6) 1 d D . P A 1
Cl6A Cl 0.3254(9) 0.8761(7) 0.5192(8) 0.0624(19) Uani 0.132(6) 1 d D U P A 2
N1 N 0.15695(18) 0.62056(17) 0.96854(15) 0.0363(4) Uani 1 1 d . . . . .
N2 N 0.21598(16) 0.54825(15) 0.81865(13) 0.0304(4) Uani 1 1 d . . . . .
N3 N 0.30237(19) 0.46782(17) 0.90875(16) 0.0402(5) Uani 1 1 d . . . . .
N4 N 0.41081(17) 0.73280(15) 0.95780(14) 0.0329(4) Uani 1 1 d . . . . .
N5 N -0.33347(17) 0.52657(16) 0.72676(14) 0.0330(4) Uani 1 1 d . . . . .
N6 N -0.16106(16) 0.71064(15) 0.74809(13) 0.0299(4) Uani 1 1 d . . . . .
N7 N -0.16896(18) 0.80108(17) 0.92369(15) 0.0388(5) Uani 1 1 d . . . . .
N8 N -0.34534(19) 0.7342(2) 0.71488(16) 0.0450(5) Uani 1 1 d . . . . .
C1 C 0.1350(3) 0.6684(2) 1.0424(2) 0.0464(6) Uani 1 1 d . . . . .
H1 H 0.194609 0.717609 1.101308 0.056 Uiso 1 1 calc R U . . .
C2 C 0.0245(3) 0.6479(3) 1.0355(2) 0.0546(7) Uani 1 1 d . . . . .
H2 H 0.012753 0.686522 1.087993 0.066 Uiso 1 1 calc R U . . .
C3 C -0.0641(3) 0.5718(3) 0.9525(2) 0.0530(7) Uani 1 1 d . . . . .
H3 H -0.137607 0.555845 0.948331 0.064 Uiso 1 1 calc R U . . .
C4 C -0.0455(2) 0.5163(2) 0.8716(2) 0.0416(6) Uani 1 1 d . . . . .
C5 C 0.0690(2) 0.54814(19) 0.88244(17) 0.0338(5) Uani 1 1 d . . . . .
C6 C -0.1327(2) 0.4299(3) 0.7834(2) 0.0524(7) Uani 1 1 d . . . . .
H6 H -0.208642 0.406860 0.775377 0.063 Uiso 1 1 calc R U . . .
C7 C -0.1060(2) 0.3806(2) 0.7108(2) 0.0532(7) Uani 1 1 d . . . . .
H7 H -0.164151 0.321828 0.654247 0.064 Uiso 1 1 calc R U . . .
C8 C 0.0084(2) 0.4168(2) 0.71911(19) 0.0444(6) Uani 1 1 d . . . . .
H8 H 0.025241 0.383806 0.667540 0.053 Uiso 1 1 calc R U . . .
C9 C 0.0942(2) 0.50015(19) 0.80292(17) 0.0332(5) Uani 1 1 d . . . . .
C10 C 0.2444(2) 0.47143(19) 0.76389(18) 0.0356(5) Uani 1 1 d . . . . .
C11 C 0.2310(3) 0.4383(2) 0.6695(2) 0.0525(7) Uani 1 1 d . . . . .
H11 H 0.209949 0.470212 0.638013 0.063 Uiso 1 1 calc R U . . .
C12 C 0.2491(3) 0.3558(3) 0.6197(2) 0.0632(9) Uani 1 1 d . . . . .
H12 H 0.238174 0.332641 0.555050 0.076 Uiso 1 1 calc R U . . .
C13 C 0.2820(3) 0.3104(2) 0.6645(2) 0.0575(8) Uani 1 1 d . . . . .
H13 H 0.292946 0.255679 0.630398 0.069 Uiso 1 1 calc R U . . .
C14 C 0.3002(2) 0.3444(2) 0.7626(2) 0.0457(6) Uani 1 1 d . . . . .
C15 C 0.2821(2) 0.42743(19) 0.81337(19) 0.0367(5) Uani 1 1 d . . . . .
C16 C 0.3364(3) 0.3016(3) 0.8150(3) 0.0628(9) Uani 1 1 d . . . . .
H16 H 0.347600 0.246012 0.784730 0.075 Uiso 1 1 calc R U . . .
C17 C 0.3543(3) 0.3425(3) 0.9093(3) 0.0724(10) Uani 1 1 d . . . . .
H17 H 0.377166 0.314266 0.944189 0.087 Uiso 1 1 calc R U . . .
C18 C 0.3389(3) 0.4271(3) 0.9552(2) 0.0579(8) Uani 1 1 d . . . . .
H18 H 0.354927 0.455806 1.020825 0.070 Uiso 1 1 calc R U . . .
C19 C 0.2615(2) 0.64410(19) 0.80657(17) 0.0342(5) Uani 1 1 d . . . . .
C20 C 0.2068(2) 0.6476(2) 0.73063(19) 0.0424(6) Uani 1 1 d . . . . .
H20 H 0.135767 0.589536 0.686242 0.051 Uiso 1 1 calc R U . . .
C21 C 0.2584(3) 0.7395(3) 0.7198(2) 0.0506(7) Uani 1 1 d . . . . .
H21 H 0.220160 0.742092 0.669013 0.061 Uiso 1 1 calc R U . . .
C22 C 0.3633(3) 0.8241(3) 0.7829(2) 0.0516(7) Uani 1 1 d . . . . .
H22 H 0.397721 0.882585 0.772927 0.062 Uiso 1 1 calc R U . . .
C23 C 0.4206(2) 0.8242(2) 0.8636(2) 0.0418(6) Uani 1 1 d . . . . .
C24 C 0.3664(2) 0.73367(19) 0.87690(17) 0.0334(5) Uani 1 1 d . . . . .
C25 C 0.5277(3) 0.9102(2) 0.9346(2) 0.0526(7) Uani 1 1 d . . . . .
H25 H 0.568230 0.969531 0.927136 0.063 Uiso 1 1 calc R U . . .
C26 C 0.5713(3) 0.9063(2) 1.0132(2) 0.0517(7) Uani 1 1 d . . . . .
H26 H 0.642115 0.962411 1.059627 0.062 Uiso 1 1 calc R U . . .
C27 C 0.5087(2) 0.8169(2) 1.02416(19) 0.0412(6) Uani 1 1 d . . . . .
H27 H 0.537315 0.816842 1.080295 0.049 Uiso 1 1 calc R U . . .
C28 C -0.1762(3) 0.8513(2) 1.0061(2) 0.0551(8) Uani 1 1 d . . . . .
H28 H -0.246615 0.841724 1.006724 0.066 Uiso 1 1 calc R U . . .
C29 C -0.0820(3) 0.9184(3) 1.0927(2) 0.0694(10) Uani 1 1 d . . . . .
H29 H -0.089862 0.954615 1.148935 0.083 Uiso 1 1 calc R U . . .
C30 C 0.0200(3) 0.9301(3) 1.0940(2) 0.0637(9) Uani 1 1 d . . . . .
H30 H 0.082065 0.972298 1.151601 0.076 Uiso 1 1 calc R U . . .
C31 C 0.0326(2) 0.8777(2) 1.00699(19) 0.0444(6) Uani 1 1 d . . . . .
C32 C -0.0655(2) 0.81580(19) 0.92226(17) 0.0347(5) Uani 1 1 d . . . . .
C33 C -0.0579(2) 0.76398(18) 0.83269(17) 0.0326(5) Uani 1 1 d . . . . .
C34 C 0.0419(2) 0.7695(2) 0.8301(2) 0.0445(6) Uani 1 1 d . . . . .
H34 H 0.046411 0.734011 0.771752 0.053 Uiso 1 1 calc R U . . .
C35 C 0.1379(2) 0.8287(3) 0.9151(2) 0.0549(7) Uani 1 1 d . . . . .
H35 H 0.205113 0.831105 0.912266 0.066 Uiso 1 1 calc R U . . .
C36 C 0.1345(2) 0.8823(3) 1.0013(2) 0.0535(7) Uani 1 1 d . . . . .
H36 H 0.199287 0.921968 1.056557 0.064 Uiso 1 1 calc R U . . .
C37 C -0.4379(3) 0.7398(3) 0.6966(2) 0.0627(9) Uani 1 1 d . . . . .
H37 H -0.495308 0.705947 0.716259 0.075 Uiso 1 1 calc R U . . .
C38 C -0.4532(3) 0.7939(4) 0.6493(3) 0.0728(10) Uani 1 1 d . . . . .
H38 H -0.519946 0.795035 0.637265 0.087 Uiso 1 1 calc R U . . .
C39 C -0.3705(3) 0.8445(3) 0.6213(2) 0.0669(10) Uani 1 1 d . . . . .
H39 H -0.380055 0.880808 0.589597 0.080 Uiso 1 1 calc R U . . .
C40 C -0.2690(3) 0.8426(2) 0.6399(2) 0.0484(7) Uani 1 1 d . . . . .
C41 C -0.2608(2) 0.7849(2) 0.68716(18) 0.0392(5) Uani 1 1 d . . . . .
C42 C -0.1604(2) 0.78131(18) 0.70822(16) 0.0330(5) Uani 1 1 d . . . . .
C43 C -0.0701(2) 0.8385(2) 0.68896(19) 0.0407(6) Uani 1 1 d . . . . .
H43 H -0.002737 0.839406 0.706564 0.049 Uiso 1 1 calc R U . . .
C44 C -0.0791(3) 0.8966(2) 0.6419(2) 0.0527(7) Uani 1 1 d . . . . .
H44 H -0.017448 0.935176 0.628480 0.063 Uiso 1 1 calc R U . . .
C45 C -0.1754(3) 0.8967(2) 0.6165(2) 0.0573(8) Uani 1 1 d . . . . .
H45 H -0.180771 0.932749 0.583187 0.069 Uiso 1 1 calc R U . . .
C46 C -0.4150(2) 0.4398(2) 0.72206(19) 0.0399(5) Uani 1 1 d . . . . .
H46 H -0.454752 0.447361 0.762910 0.048 Uiso 1 1 calc R U . . .
C47 C -0.4441(2) 0.3363(2) 0.6578(2) 0.0437(6) Uani 1 1 d . . . . .
H47 H -0.500256 0.277287 0.657936 0.052 Uiso 1 1 calc R U . . .
C48 C -0.3896(2) 0.3237(2) 0.59591(19) 0.0412(6) Uani 1 1 d . . . . .
H48 H -0.409796 0.255703 0.551970 0.049 Uiso 1 1 calc R U . . .
C49 C -0.3020(2) 0.41393(19) 0.59786(16) 0.0345(5) Uani 1 1 d . . . . .
C50 C -0.27464(19) 0.51562(18) 0.66675(15) 0.0297(4) Uani 1 1 d . . . . .
C51 C -0.1862(2) 0.60830(18) 0.67323(16) 0.0313(5) Uani 1 1 d . . . . .
C52 C -0.1303(2) 0.5998(2) 0.61068(18) 0.0405(6) Uani 1 1 d . . . . .
H52 H -0.074736 0.660807 0.612747 0.049 Uiso 1 1 calc R U . . .
C53 C -0.1570(3) 0.4984(2) 0.54293(19) 0.0457(6) Uani 1 1 d . . . . .
H53 H -0.116937 0.493597 0.502014 0.055 Uiso 1 1 calc R U . . .
C54 C -0.2398(3) 0.4079(2) 0.53625(18) 0.0439(6) Uani 1 1 d . . . . .
H54 H -0.255752 0.341959 0.491304 0.053 Uiso 1 1 calc R 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 2.2154(8) . ?
Cu1 N1 2.096(2) . ?
Cu1 N2 2.1092(19) . ?
Cu1 N3 2.016(2) . ?
Cu1 N4 2.075(2) . ?
Cu2 Cl2 2.2267(8) . ?
Cu2 N5 1.997(2) . ?
Cu2 N6 2.1279(19) . ?
Cu2 N7 2.034(2) . ?
Cu2 N8 2.077(2) . ?
Cu3 Cl3 2.2371(18) . ?
Cu3 Cl4 2.271(2) . ?
Cu3 Cl5 2.2720(18) . ?
Cu3 Cl6 2.2383(17) . ?
Cu3A Cl3A 2.248(11) . ?
Cu3A Cl4A 2.398(13) . ?
Cu3A Cl5A 2.144(8) . ?
Cu3A Cl6A 2.138(9) . ?
N1 C1 1.317(3) . ?
N1 C5 1.365(3) . ?
N2 C9 1.467(3) . ?
N2 C10 1.466(3) . ?
N2 C19 1.474(3) . ?
N3 C15 1.358(3) . ?
N3 C18 1.321(3) . ?
N4 C24 1.361(3) . ?
N4 C27 1.321(3) . ?
N5 C46 1.324(3) . ?
N5 C50 1.370(3) . ?
N6 C33 1.470(3) . ?
N6 C42 1.476(3) . ?
N6 C51 1.471(3) . ?
N7 C28 1.320(3) . ?
N7 C32 1.365(3) . ?
N8 C37 1.326(4) . ?
N8 C41 1.360(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.409(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.347(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.413(4) . ?
C4 C5 1.412(3) . ?
C4 C6 1.416(4) . ?
C5 C9 1.413(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.353(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.411(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.362(4) . ?
C10 C11 1.367(4) . ?
C10 C15 1.408(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.411(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.344(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.410(5) . ?
C14 C15 1.421(4) . ?
C14 C16 1.414(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.348(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.400(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.370(3) . ?
C19 C24 1.410(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.411(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.360(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.417(4) . ?
C23 C24 1.421(4) . ?
C23 C25 1.414(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.351(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.405(4) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.402(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.350(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.426(4) . ?
C31 C32 1.415(4) . ?
C31 C36 1.410(4) . ?
C32 C33 1.421(3) . ?
C33 C34 1.365(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.407(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.358(4) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.391(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.346(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.417(5) . ?
C40 C41 1.412(4) . ?
C40 C45 1.418(5) . ?
C41 C42 1.419(3) . ?
C42 C43 1.361(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.418(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.343(5) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.410(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.350(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.415(4) . ?
C49 C50 1.419(3) . ?
C49 C54 1.418(3) . ?
C50 C51 1.411(3) . ?
C51 C52 1.368(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.413(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.354(4) . ?
C54 H54 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 Cl1 98.24(6) . . ?
N1 Cu1 N2 79.36(8) . . ?
N2 Cu1 Cl1 176.65(6) . . ?
N3 Cu1 Cl1 98.25(7) . . ?
N3 Cu1 N1 130.61(9) . . ?
N3 Cu1 N2 81.71(8) . . ?
N3 Cu1 N4 118.15(9) . . ?
N4 Cu1 Cl1 100.91(6) . . ?
N4 Cu1 N1 103.76(8) . . ?
N4 Cu1 N2 81.99(8) . . ?
N5 Cu2 Cl2 97.15(6) . . ?
N5 Cu2 N6 82.69(8) . . ?
N5 Cu2 N7 130.76(9) . . ?
N5 Cu2 N8 114.77(9) . . ?
N6 Cu2 Cl2 179.21(6) . . ?
N7 Cu2 Cl2 98.41(6) . . ?
N7 Cu2 N6 81.14(8) . . ?
N7 Cu2 N8 108.40(10) . . ?
N8 Cu2 Cl2 99.07(7) . . ?
N8 Cu2 N6 81.69(8) . . ?
Cl3 Cu3 Cl4 100.96(10) . . ?
Cl3 Cu3 Cl5 99.01(8) . . ?
Cl3 Cu3 Cl6 133.06(9) . . ?
Cl4 Cu3 Cl5 134.81(11) . . ?
Cl6 Cu3 Cl4 97.80(10) . . ?
Cl6 Cu3 Cl5 97.37(8) . . ?
Cl3A Cu3A Cl4A 93.6(6) . . ?
Cl5A Cu3A Cl3A 99.7(4) . . ?
Cl5A Cu3A Cl4A 126.3(7) . . ?
Cl6A Cu3A Cl3A 145.4(5) . . ?
Cl6A Cu3A Cl4A 91.3(6) . . ?
Cl6A Cu3A Cl5A 104.8(4) . . ?
C1 N1 Cu1 129.92(19) . . ?
C1 N1 C5 118.5(2) . . ?
C5 N1 Cu1 109.11(15) . . ?
C9 N2 Cu1 104.51(14) . . ?
C9 N2 C19 112.28(18) . . ?
C10 N2 Cu1 106.77(14) . . ?
C10 N2 C9 113.17(19) . . ?
C10 N2 C19 113.15(18) . . ?
C19 N2 Cu1 106.15(14) . . ?
C15 N3 Cu1 113.06(16) . . ?
C18 N3 Cu1 127.8(2) . . ?
C18 N3 C15 118.3(2) . . ?
C24 N4 Cu1 111.29(16) . . ?
C27 N4 Cu1 128.94(18) . . ?
C27 N4 C24 119.1(2) . . ?
C46 N5 Cu2 127.34(17) . . ?
C46 N5 C50 118.7(2) . . ?
C50 N5 Cu2 113.32(15) . . ?
C33 N6 Cu2 105.23(14) . . ?
C33 N6 C42 112.26(18) . . ?
C33 N6 C51 114.07(18) . . ?
C42 N6 Cu2 106.88(14) . . ?
C51 N6 Cu2 106.49(14) . . ?
C51 N6 C42 111.29(17) . . ?
C28 N7 Cu2 128.13(19) . . ?
C28 N7 C32 118.8(2) . . ?
C32 N7 Cu2 111.47(15) . . ?
C37 N8 Cu2 128.6(2) . . ?
C37 N8 C41 118.4(3) . . ?
C41 N8 Cu2 112.38(17) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.5(3) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.1(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C6 124.8(3) . . ?
C5 C4 C3 116.6(3) . . ?
C5 C4 C6 118.6(3) . . ?
N1 C5 C4 122.4(2) . . ?
N1 C5 C9 118.0(2) . . ?
C4 C5 C9 119.5(2) . . ?
C4 C6 H6 119.9 . . ?
C7 C6 C4 120.2(3) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.2(3) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(3) . . ?
C9 C8 H8 120.1 . . ?
C5 C9 N2 115.0(2) . . ?
C8 C9 N2 124.8(2) . . ?
C8 C9 C5 120.2(2) . . ?
C11 C10 N2 124.0(2) . . ?
C11 C10 C15 120.2(2) . . ?
C15 C10 N2 115.7(2) . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.9(3) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C15 118.8(3) . . ?
C13 C14 C16 124.2(3) . . ?
C16 C14 C15 117.1(3) . . ?
N3 C15 C10 118.5(2) . . ?
N3 C15 C14 122.4(2) . . ?
C10 C15 C14 119.1(2) . . ?
C14 C16 H16 120.4 . . ?
C17 C16 C14 119.1(3) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.5(3) . . ?
C18 C17 H17 119.8 . . ?
N3 C18 C17 122.5(3) . . ?
N3 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
C20 C19 N2 122.7(2) . . ?
C20 C19 C24 120.5(2) . . ?
C24 C19 N2 116.8(2) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 119.9(3) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(3) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C24 118.6(3) . . ?
C25 C23 C22 124.4(3) . . ?
C25 C23 C24 117.0(3) . . ?
N4 C24 C19 118.9(2) . . ?
N4 C24 C23 121.6(2) . . ?
C19 C24 C23 119.4(2) . . ?
C23 C25 H25 120.0 . . ?
C26 C25 C23 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.3 . . ?
C25 C26 C27 119.5(3) . . ?
C27 C26 H26 120.3 . . ?
N4 C27 C26 122.5(3) . . ?
N4 C27 H27 118.8 . . ?
C26 C27 H27 118.8 . . ?
N7 C28 H28 118.6 . . ?
N7 C28 C29 122.7(3) . . ?
C29 C28 H28 118.6 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.6(3) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(3) . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 116.6(3) . . ?
C36 C31 C30 124.2(3) . . ?
C36 C31 C32 119.1(3) . . ?
N7 C32 C31 122.1(2) . . ?
N7 C32 C33 118.4(2) . . ?
C31 C32 C33 119.5(2) . . ?
C32 C33 N6 115.3(2) . . ?
C34 C33 N6 125.0(2) . . ?
C34 C33 C32 119.6(2) . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.3(3) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.3(3) . . ?
C36 C35 H35 119.3 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.0(3) . . ?
C35 C36 H36 120.0 . . ?
N8 C37 H37 118.4 . . ?
N8 C37 C38 123.2(3) . . ?
C38 C37 H37 118.4 . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.3(3) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.1(3) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 C45 124.3(3) . . ?
C41 C40 C39 117.0(3) . . ?
C41 C40 C45 118.7(3) . . ?
N8 C41 C40 122.0(2) . . ?
N8 C41 C42 118.8(2) . . ?
C40 C41 C42 119.2(3) . . ?
C41 C42 N6 116.9(2) . . ?
C43 C42 N6 122.6(2) . . ?
C43 C42 C41 120.5(2) . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.7(3) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 119.5 . . ?
C45 C44 C43 121.0(3) . . ?
C45 C44 H44 119.5 . . ?
C40 C45 H45 119.6 . . ?
C44 C45 C40 120.8(3) . . ?
C44 C45 H45 119.6 . . ?
N5 C46 H46 118.6 . . ?
N5 C46 C47 122.8(2) . . ?
C47 C46 H46 118.6 . . ?
C46 C47 H47 120.3 . . ?
C48 C47 C46 119.3(2) . . ?
C48 C47 H47 120.3 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.1(2) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 C50 117.4(2) . . ?
C48 C49 C54 123.7(2) . . ?
C54 C49 C50 118.9(2) . . ?
N5 C50 C49 121.6(2) . . ?
N5 C50 C51 118.6(2) . . ?
C51 C50 C49 119.8(2) . . ?
C50 C51 N6 116.50(19) . . ?
C52 C51 N6 123.6(2) . . ?
C52 C51 C50 119.9(2) . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0(2) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 119.3 . . ?
C54 C53 C52 121.5(2) . . ?
C54 C53 H53 119.3 . . ?
C49 C54 H54 120.0 . . ?
C53 C54 C49 119.9(2) . . ?
C53 C54 H54 120.0 . . ?

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 -160.2(2) . . . . ?
Cu1 N1 C5 C4 158.43(19) . . . . ?
Cu1 N1 C5 C9 -18.4(3) . . . . ?
Cu1 N2 C9 C5 32.7(2) . . . . ?
Cu1 N2 C9 C8 -148.4(2) . . . . ?
Cu1 N2 C10 C11 -164.2(2) . . . . ?
Cu1 N2 C10 C15 19.1(2) . . . . ?
Cu1 N2 C19 C20 -159.8(2) . . . . ?
Cu1 N2 C19 C24 21.0(2) . . . . ?
Cu1 N3 C15 C10 -8.8(3) . . . . ?
Cu1 N3 C15 C14 169.65(19) . . . . ?
Cu1 N3 C18 C17 -170.7(3) . . . . ?
Cu1 N4 C24 C19 -7.9(3) . . . . ?
Cu1 N4 C24 C23 169.31(17) . . . . ?
Cu1 N4 C27 C26 -172.2(2) . . . . ?
Cu2 N5 C46 C47 170.3(2) . . . . ?
Cu2 N5 C50 C49 -169.36(17) . . . . ?
Cu2 N5 C50 C51 9.6(3) . . . . ?
Cu2 N6 C33 C32 -24.9(2) . . . . ?
Cu2 N6 C33 C34 157.4(2) . . . . ?
Cu2 N6 C42 C41 -17.3(2) . . . . ?
Cu2 N6 C42 C43 164.8(2) . . . . ?
Cu2 N6 C51 C50 -12.2(2) . . . . ?
Cu2 N6 C51 C52 166.7(2) . . . . ?
Cu2 N7 C28 C29 163.7(3) . . . . ?
Cu2 N7 C32 C31 -162.8(2) . . . . ?
Cu2 N7 C32 C33 15.0(3) . . . . ?
Cu2 N8 C37 C38 171.0(3) . . . . ?
Cu2 N8 C41 C40 -171.8(2) . . . . ?
Cu2 N8 C41 C42 7.0(3) . . . . ?
N1 C1 C2 C3 4.3(5) . . . . ?
N1 C5 C9 N2 -10.5(3) . . . . ?
N1 C5 C9 C8 170.6(2) . . . . ?
N2 C10 C11 C12 -173.3(3) . . . . ?
N2 C10 C15 N3 -7.9(3) . . . . ?
N2 C10 C15 C14 173.6(2) . . . . ?
N2 C19 C20 C21 -175.9(2) . . . . ?
N2 C19 C24 N4 -9.6(3) . . . . ?
N2 C19 C24 C23 173.1(2) . . . . ?
N5 C46 C47 C48 -2.1(4) . . . . ?
N5 C50 C51 N6 2.6(3) . . . . ?
N5 C50 C51 C52 -176.3(2) . . . . ?
N6 C33 C34 C35 175.8(3) . . . . ?
N6 C42 C43 C44 173.8(2) . . . . ?
N6 C51 C52 C53 177.8(2) . . . . ?
N7 C28 C29 C30 -2.6(6) . . . . ?
N7 C32 C33 N6 8.0(3) . . . . ?
N7 C32 C33 C34 -174.2(2) . . . . ?
N8 C37 C38 C39 -0.8(6) . . . . ?
N8 C41 C42 N6 7.7(3) . . . . ?
N8 C41 C42 C43 -174.4(2) . . . . ?
C1 N1 C5 C4 -5.4(4) . . . . ?
C1 N1 C5 C9 177.8(2) . . . . ?
C1 C2 C3 C4 -2.7(5) . . . . ?
C2 C3 C4 C5 -2.5(4) . . . . ?
C2 C3 C4 C6 175.0(3) . . . . ?
C3 C4 C5 N1 6.8(4) . . . . ?
C3 C4 C5 C9 -176.5(2) . . . . ?
C3 C4 C6 C7 -178.7(3) . . . . ?
C4 C5 C9 N2 172.6(2) . . . . ?
C4 C5 C9 C8 -6.4(4) . . . . ?
C4 C6 C7 C8 -3.0(5) . . . . ?
C5 N1 C1 C2 -0.3(4) . . . . ?
C5 C4 C6 C7 -1.3(4) . . . . ?
C6 C4 C5 N1 -170.9(2) . . . . ?
C6 C4 C5 C9 5.9(4) . . . . ?
C6 C7 C8 C9 2.6(4) . . . . ?
C7 C8 C9 N2 -176.7(2) . . . . ?
C7 C8 C9 C5 2.1(4) . . . . ?
C9 N2 C10 C11 81.4(3) . . . . ?
C9 N2 C10 C15 -95.4(2) . . . . ?
C9 N2 C19 C20 -46.2(3) . . . . ?
C9 N2 C19 C24 134.6(2) . . . . ?
C10 N2 C9 C5 148.5(2) . . . . ?
C10 N2 C9 C8 -32.6(3) . . . . ?
C10 N2 C19 C20 83.4(3) . . . . ?
C10 N2 C19 C24 -95.8(2) . . . . ?
C10 C11 C12 C13 -1.4(5) . . . . ?
C11 C10 C15 N3 175.3(3) . . . . ?
C11 C10 C15 C14 -3.2(4) . . . . ?
C11 C12 C13 C14 -0.5(5) . . . . ?
C12 C13 C14 C15 0.6(5) . . . . ?
C12 C13 C14 C16 -179.1(3) . . . . ?
C13 C14 C15 N3 -177.2(3) . . . . ?
C13 C14 C15 C10 1.3(4) . . . . ?
C13 C14 C16 C17 178.1(3) . . . . ?
C14 C16 C17 C18 -0.8(6) . . . . ?
C15 N3 C18 C17 -1.8(5) . . . . ?
C15 C10 C11 C12 3.3(5) . . . . ?
C15 C14 C16 C17 -1.6(5) . . . . ?
C16 C14 C15 N3 2.5(4) . . . . ?
C16 C14 C15 C10 -179.0(3) . . . . ?
C16 C17 C18 N3 2.7(6) . . . . ?
C18 N3 C15 C10 -179.3(3) . . . . ?
C18 N3 C15 C14 -0.8(4) . . . . ?
C19 N2 C9 C5 -81.9(2) . . . . ?
C19 N2 C9 C8 97.0(3) . . . . ?
C19 N2 C10 C11 -47.8(3) . . . . ?
C19 N2 C10 C15 135.5(2) . . . . ?
C19 C20 C21 C22 1.5(4) . . . . ?
C20 C19 C24 N4 171.1(2) . . . . ?
C20 C19 C24 C23 -6.1(3) . . . . ?
C20 C21 C22 C23 -3.3(4) . . . . ?
C21 C22 C23 C24 0.3(4) . . . . ?
C21 C22 C23 C25 -177.5(3) . . . . ?
C22 C23 C24 N4 -172.9(2) . . . . ?
C22 C23 C24 C19 4.3(3) . . . . ?
C22 C23 C25 C26 174.4(3) . . . . ?
C23 C25 C26 C27 -0.8(4) . . . . ?
C24 N4 C27 C26 -2.2(4) . . . . ?
C24 C19 C20 C21 3.3(4) . . . . ?
C24 C23 C25 C26 -3.5(4) . . . . ?
C25 C23 C24 N4 5.1(3) . . . . ?
C25 C23 C24 C19 -177.7(2) . . . . ?
C25 C26 C27 N4 3.8(4) . . . . ?
C27 N4 C24 C19 -179.5(2) . . . . ?
C27 N4 C24 C23 -2.3(3) . . . . ?
C28 N7 C32 C31 4.1(4) . . . . ?
C28 N7 C32 C33 -178.1(3) . . . . ?
C28 C29 C30 C31 2.5(6) . . . . ?
C29 C30 C31 C32 0.6(5) . . . . ?
C29 C30 C31 C36 -178.0(3) . . . . ?
C30 C31 C32 N7 -4.0(4) . . . . ?
C30 C31 C32 C33 178.2(3) . . . . ?
C30 C31 C36 C35 179.3(3) . . . . ?
C31 C32 C33 N6 -174.1(2) . . . . ?
C31 C32 C33 C34 3.7(4) . . . . ?
C32 N7 C28 C29 -0.7(5) . . . . ?
C32 C31 C36 C35 0.7(4) . . . . ?
C32 C33 C34 C35 -1.8(4) . . . . ?
C33 N6 C42 C41 -132.2(2) . . . . ?
C33 N6 C42 C43 49.9(3) . . . . ?
C33 N6 C51 C50 103.4(2) . . . . ?
C33 N6 C51 C52 -77.7(3) . . . . ?
C33 C34 C35 C36 -0.6(5) . . . . ?
C34 C35 C36 C31 1.2(5) . . . . ?
C36 C31 C32 N7 174.7(3) . . . . ?
C36 C31 C32 C33 -3.1(4) . . . . ?
C37 N8 C41 C40 0.0(4) . . . . ?
C37 N8 C41 C42 178.7(3) . . . . ?
C37 C38 C39 C40 0.0(6) . . . . ?
C38 C39 C40 C41 0.8(5) . . . . ?
C38 C39 C40 C45 -177.5(3) . . . . ?
C39 C40 C41 N8 -0.7(4) . . . . ?
C39 C40 C41 C42 -179.4(2) . . . . ?
C39 C40 C45 C44 175.7(3) . . . . ?
C40 C41 C42 N6 -173.6(2) . . . . ?
C40 C41 C42 C43 4.4(4) . . . . ?
C41 N8 C37 C38 0.8(5) . . . . ?
C41 C40 C45 C44 -2.4(4) . . . . ?
C41 C42 C43 C44 -4.0(4) . . . . ?
C42 N6 C33 C32 91.0(2) . . . . ?
C42 N6 C33 C34 -86.7(3) . . . . ?
C42 N6 C51 C50 -128.3(2) . . . . ?
C42 N6 C51 C52 50.6(3) . . . . ?
C42 C43 C44 C45 0.4(4) . . . . ?
C43 C44 C45 C40 2.9(5) . . . . ?
C45 C40 C41 N8 177.6(3) . . . . ?
C45 C40 C41 C42 -1.1(4) . . . . ?
C46 N5 C50 C49 2.4(3) . . . . ?
C46 N5 C50 C51 -178.7(2) . . . . ?
C46 C47 C48 C49 1.9(4) . . . . ?
C47 C48 C49 C50 0.3(4) . . . . ?
C47 C48 C49 C54 179.3(3) . . . . ?
C48 C49 C50 N5 -2.5(3) . . . . ?
C48 C49 C50 C51 178.6(2) . . . . ?
C48 C49 C54 C53 -180.0(3) . . . . ?
C49 C50 C51 N6 -178.4(2) . . . . ?
C49 C50 C51 C52 2.6(3) . . . . ?
C50 N5 C46 C47 -0.1(4) . . . . ?
C50 C49 C54 C53 -0.9(4) . . . . ?
C50 C51 C52 C53 -3.3(4) . . . . ?
C51 N6 C33 C32 -141.2(2) . . . . ?
C51 N6 C33 C34 41.1(3) . . . . ?
C51 N6 C42 C41 98.6(2) . . . . ?
C51 N6 C42 C43 -79.3(3) . . . . ?
C51 C52 C53 C54 1.9(4) . . . . ?
C52 C53 C54 C49 0.3(4) . . . . ?
C54 C49 C50 N5 178.4(2) . . . . ?
C54 C49 C50 C51 -0.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
