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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2003305'
_audit_update_record             
;
2020-08-21 deposited with the CCDC.	2020-08-26 downloaded from the CCDC.
;
_audit_creation_date             2020-08-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H25 Cl2 Cu N7 O11 [+ solvent]'
_chemical_formula_sum            'C31 H25 Cl2 Cu N7 O11 [+ solvent]'
_chemical_formula_weight         806.03
_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      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                   10.1909(4)
_cell_length_b                   12.3887(5)
_cell_length_c                   15.5047(5)
_cell_angle_alpha                77.781(2)
_cell_angle_beta                 77.754(2)
_cell_angle_gamma                69.406(2)
_cell_volume                     1770.51(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    111
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.312
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Squar
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21112
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.312
_diffrn_reflns_theta_min         2.720
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4965
_reflns_number_total             8819
_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       'Bruker SAINT'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         8667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0597
_refine_ls_restrained_S_all      1.046
_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)+(0.0994P)²+0.0521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.1893
_refine_special_details          ?
_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 C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N7(H7), C3(H3), C019(H019), C2(H2), C024(H024), C41(H41), C4(H4), C17(H17),
 C033(H033), C20(H20), C16(H16), C18(H18), C038(H038), C14(H14), C8(H8),
 C7(H7A), C10(H10), C15(H15), C13(H13), C11(H11), C9(H9), C40(H40)
2.b Idealised Me refined as rotating group:
 C041(H04A,H04B,H04C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.11730(5) 0.56210(4) 0.77220(2) 0.04585(17) Uani 1 1 d . . . . .
Cl1 Cl 0.40004(15) 0.70510(12) 0.70368(8) 0.0788(4) Uani 1 1 d . . . . .
Cl03 Cl -0.02347(13) 0.35563(12) 0.74264(7) 0.0689(3) Uani 1 1 d . . . . .
O1 O 0.0407(2) 0.5947(2) 0.88726(13) 0.0449(6) Uani 1 1 d . . . . .
O9 O -0.1007(5) 0.2841(4) 0.7933(3) 0.1295(17) Uani 1 1 d . . . . .
N2 N 0.3682(3) 0.3827(3) 0.70452(17) 0.0468(8) Uani 1 1 d . . . . .
N7 N 0.3193(3) 0.5347(3) 0.92934(18) 0.0436(7) Uani 1 1 d . . . . .
H7 H 0.307388 0.577602 0.878354 0.052 Uiso 1 1 calc R . . . .
N3 N 0.1845(3) 0.5339(3) 0.65300(17) 0.0460(7) Uani 1 1 d . . . . .
N6 N -0.3452(4) 1.0083(4) 0.9906(3) 0.0651(10) Uani 1 1 d . . . . .
O7 O 0.2750(3) 0.6942(3) 0.76644(19) 0.0751(9) Uani 1 1 d . . . . .
N4 N -0.0142(3) 0.6890(3) 0.62421(17) 0.0542(9) Uani 1 1 d . . . . .
C19 C -0.2516(4) 0.8962(4) 0.9640(2) 0.0497(9) Uani 1 1 d . . . . .
O3 O -0.3954(4) 1.0875(3) 0.9335(3) 0.0883(11) Uani 1 1 d . . . . .
C014 C 0.3600(3) 0.4178(3) 0.9326(2) 0.0388(8) Uani 1 1 d . . . . .
N5 N -0.0279(3) 0.6910(3) 0.71442(16) 0.0463(8) Uani 1 1 d . . . . .
O8 O 0.0402(4) 0.3899(3) 0.79945(18) 0.0936(12) Uani 1 1 d . . . . .
C3 C 0.2611(5) 0.4927(4) 0.4819(2) 0.0565(11) Uani 1 1 d . . . . .
H3 H 0.288279 0.478731 0.423067 0.068 Uiso 1 1 calc R . . . .
N1 N 0.3234(3) 0.4265(3) 0.78309(17) 0.0405(7) Uani 1 1 d . . . . .
C019 C -0.0879(4) 0.7077(3) 0.9986(2) 0.0449(9) Uani 1 1 d . . . . .
H019 H -0.042529 0.648527 1.040756 0.054 Uiso 1 1 calc R . . . .
C020 C -0.0574(4) 0.6902(3) 0.9086(2) 0.0394(8) Uani 1 1 d . . . . .
C2 C 0.1378(5) 0.5819(3) 0.5033(2) 0.0533(10) Uani 1 1 d . . . . .
H2 H 0.080922 0.626508 0.460479 0.064 Uiso 1 1 calc R . . . .
C6 C 0.4887(4) 0.2795(3) 0.6930(2) 0.0473(9) Uani 1 1 d . . . . .
O2 O -0.3664(4) 1.0182(3) 1.0694(2) 0.0992(12) Uani 1 1 d . . . . .
C024 C 0.3854(4) 0.3478(4) 1.0127(2) 0.0465(9) Uani 1 1 d . . . . .
H024 H 0.417288 0.267062 1.016614 0.056 Uiso 1 1 calc R . . . .
O5 O 0.3683(7) 0.7313(6) 0.6195(3) 0.169(2) Uani 1 1 d . . . . .
C41 C 0.3861(4) 0.3683(3) 0.8513(2) 0.0413(8) Uani 1 1 d . . . . .
H41 H 0.448996 0.293223 0.847939 0.050 Uiso 1 1 calc R . . . .
C027 C 0.2962(4) 0.5885(4) 1.0008(3) 0.0525(10) Uani 1 1 d . . . . .
O10 O 0.0738(4) 0.3033(4) 0.6728(3) 0.1182(15) Uani 1 1 d . . . . .
C12 C -0.1073(4) 0.7750(3) 0.5677(2) 0.0448(9) Uani 1 1 d . . . . .
C4 C 0.3460(4) 0.4231(3) 0.5455(2) 0.0542(10) Uani 1 1 d . . . . .
H4 H 0.429578 0.364056 0.530425 0.065 Uiso 1 1 calc R . . . .
C031 C -0.1372(4) 0.7795(3) 0.8468(2) 0.0435(8) Uani 1 1 d . . . . .
C17 C -0.2406(4) 0.7715(4) 0.5703(2) 0.0553(10) Uani 1 1 d . . . . .
H17 H -0.272379 0.714473 0.609122 0.066 Uiso 1 1 calc R . . . .
C033 C 0.3174(4) 0.5197(5) 1.0811(3) 0.0604(12) Uani 1 1 d . . . . .
H033 H 0.301126 0.554096 1.131881 0.072 Uiso 1 1 calc R . . . .
C20 C -0.1812(4) 0.8076(4) 1.0259(2) 0.0509(10) Uani 1 1 d . . . . .
H20 H -0.198015 0.816760 1.085692 0.061 Uiso 1 1 calc R . . . .
C16 C -0.3276(5) 0.8548(4) 0.5137(3) 0.0696(13) Uani 1 1 d . . . . .
H16 H -0.419365 0.854770 0.515551 0.084 Uiso 1 1 calc R . . . .
C18 C -0.2335(4) 0.8814(3) 0.8767(2) 0.0503(9) Uani 1 1 d . . . . .
H18 H -0.285728 0.939690 0.836953 0.060 Uiso 1 1 calc R . . . .
C1 C 0.1025(4) 0.6023(3) 0.5910(2) 0.0475(9) Uani 1 1 d . . . . .
C038 C 0.3627(4) 0.4001(5) 1.0880(2) 0.0603(12) Uani 1 1 d . . . . .
H038 H 0.378104 0.354128 1.143071 0.072 Uiso 1 1 calc R . . . .
C5 C 0.2991(4) 0.4465(3) 0.6326(2) 0.0451(9) Uani 1 1 d . . . . .
C14 C -0.1470(6) 0.9404(4) 0.4538(3) 0.0702(13) Uani 1 1 d . . . . .
H14 H -0.115922 0.997601 0.414656 0.084 Uiso 1 1 calc R . . . .
C041 C 0.2527(5) 0.7191(4) 0.9853(3) 0.0720(13) Uani 1 1 d . . . . .
H04A H 0.311773 0.744316 0.933657 0.108 Uiso 1 1 calc GR . . . .
H04B H 0.263046 0.745808 1.036456 0.108 Uiso 1 1 calc GR . . . .
H04C H 0.155529 0.750872 0.975665 0.108 Uiso 1 1 calc GR . . . .
C8 C 0.5867(6) 0.0809(4) 0.6692(3) 0.0740(14) Uani 1 1 d . . . . .
H8 H 0.576294 0.011105 0.663693 0.089 Uiso 1 1 calc R . . . .
C7 C 0.4653(5) 0.1778(4) 0.6882(3) 0.0623(11) Uani 1 1 d . . . . .
H7A H 0.374189 0.173129 0.696912 0.075 Uiso 1 1 calc R . . . .
C10 C 0.7388(5) 0.1894(4) 0.6683(3) 0.0721(13) Uani 1 1 d . . . . .
H10 H 0.830375 0.191460 0.663919 0.087 Uiso 1 1 calc R . . . .
C15 C -0.2796(6) 0.9367(4) 0.4554(3) 0.0718(14) Uani 1 1 d . . . . .
H15 H -0.337819 0.990418 0.416380 0.086 Uiso 1 1 calc R . . . .
C13 C -0.0589(4) 0.8596(4) 0.5100(2) 0.0546(10) Uani 1 1 d . . . . .
H13 H 0.031597 0.861845 0.509295 0.066 Uiso 1 1 calc R . . . .
C11 C 0.6235(4) 0.2866(4) 0.6839(3) 0.0604(11) Uani 1 1 d . . . . .
H11 H 0.636110 0.355955 0.688248 0.073 Uiso 1 1 calc R . . . .
C9 C 0.7171(6) 0.0900(4) 0.6593(3) 0.0737(14) Uani 1 1 d . . . . .
H9 H 0.795502 0.025976 0.645825 0.088 Uiso 1 1 calc R . . . .
O4 O 0.5098(5) 0.5986(4) 0.7158(3) 0.1369(18) Uani 1 1 d . . . . .
O6 O 0.4418(6) 0.7949(4) 0.7209(3) 0.148(2) Uani 1 1 d . . . . .
C40 C -0.1249(4) 0.7731(3) 0.7530(2) 0.0491(9) Uani 1 1 d . . . . .
H40 H -0.189218 0.830244 0.719412 0.059 Uiso 1 1 calc R . . . .
O13 O -0.1219(5) 0.4589(5) 0.7039(3) 0.1377(19) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.857(2) . ?
Cu1 N3 1.891(3) . ?
Cu1 N5 1.959(3) . ?
Cu1 N1 2.193(3) . ?
Cl1 O7 1.459(3) . ?
Cl1 O5 1.356(4) . ?
Cl1 O4 1.405(4) . ?
Cl1 O6 1.413(5) . ?
Cl03 O9 1.399(4) . ?
Cl03 O8 1.404(3) . ?
Cl03 O10 1.402(4) . ?
Cl03 O13 1.425(5) . ?
O1 C020 1.305(4) . ?
N2 N1 1.363(4) . ?
N2 C6 1.441(4) . ?
N2 C5 1.390(4) . ?
N7 H7 0.8600 . ?
N7 C014 1.352(4) . ?
N7 C027 1.349(4) . ?
N3 C1 1.356(4) . ?
N3 C5 1.317(4) . ?
N6 C19 1.467(5) . ?
N6 O3 1.216(5) . ?
N6 O2 1.219(4) . ?
N4 N5 1.381(3) . ?
N4 C12 1.431(4) . ?
N4 C1 1.382(4) . ?
C19 C20 1.391(5) . ?
C19 C18 1.369(5) . ?
C014 C024 1.374(5) . ?
C014 C41 1.452(4) . ?
N5 C40 1.292(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.383(5) . ?
C3 C4 1.393(5) . ?
N1 C41 1.298(4) . ?
C019 H019 0.9300 . ?
C019 C020 1.409(4) . ?
C019 C20 1.356(5) . ?
C020 C031 1.432(5) . ?
C2 H2 0.9300 . ?
C2 C1 1.384(4) . ?
C6 C7 1.382(6) . ?
C6 C11 1.383(6) . ?
C024 H024 0.9300 . ?
C024 C038 1.391(5) . ?
C41 H41 0.9300 . ?
C027 C033 1.363(6) . ?
C027 C041 1.499(6) . ?
C12 C17 1.366(5) . ?
C12 C13 1.387(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(4) . ?
C031 C18 1.398(5) . ?
C031 C40 1.450(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.386(5) . ?
C033 H033 0.9300 . ?
C033 C038 1.376(6) . ?
C20 H20 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.363(7) . ?
C18 H18 0.9300 . ?
C038 H038 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.363(7) . ?
C14 C13 1.378(6) . ?
C041 H04A 0.9600 . ?
C041 H04B 0.9600 . ?
C041 H04C 0.9600 . ?
C8 H8 0.9300 . ?
C8 C7 1.417(6) . ?
C8 C9 1.347(7) . ?
C7 H7A 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.377(6) . ?
C10 C9 1.364(7) . ?
C15 H15 0.9300 . ?
C13 H13 0.9300 . ?
C11 H11 0.9300 . ?
C9 H9 0.9300 . ?
C40 H40 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
O1 Cu1 N3 176.58(11) . . ?
O1 Cu1 N5 95.25(10) . . ?
O1 Cu1 N1 105.81(10) . . ?
N3 Cu1 N5 81.58(12) . . ?
N3 Cu1 N1 77.51(11) . . ?
N5 Cu1 N1 157.33(11) . . ?
O5 Cl1 O7 108.9(3) . . ?
O5 Cl1 O4 111.7(4) . . ?
O5 Cl1 O6 109.1(4) . . ?
O4 Cl1 O7 107.7(2) . . ?
O4 Cl1 O6 109.1(3) . . ?
O6 Cl1 O7 110.3(2) . . ?
O9 Cl03 O8 109.3(2) . . ?
O9 Cl03 O10 112.3(3) . . ?
O9 Cl03 O13 107.5(3) . . ?
O8 Cl03 O13 106.8(3) . . ?
O10 Cl03 O8 113.0(3) . . ?
O10 Cl03 O13 107.7(3) . . ?
C020 O1 Cu1 126.0(2) . . ?
N1 N2 C6 122.3(3) . . ?
N1 N2 C5 117.3(3) . . ?
C5 N2 C6 120.3(3) . . ?
C014 N7 H7 117.8 . . ?
C027 N7 H7 117.8 . . ?
C027 N7 C014 124.3(3) . . ?
C1 N3 Cu1 116.4(2) . . ?
C5 N3 Cu1 121.5(2) . . ?
C5 N3 C1 121.8(3) . . ?
O3 N6 C19 119.0(3) . . ?
O3 N6 O2 123.1(4) . . ?
O2 N6 C19 117.9(4) . . ?
N5 N4 C12 122.9(3) . . ?
N5 N4 C1 114.8(3) . . ?
C1 N4 C12 122.1(3) . . ?
C20 C19 N6 120.6(3) . . ?
C18 C19 N6 118.6(4) . . ?
C18 C19 C20 120.8(4) . . ?
N7 C014 C024 118.6(3) . . ?
N7 C014 C41 120.1(3) . . ?
C024 C014 C41 121.2(3) . . ?
N4 N5 Cu1 112.7(2) . . ?
C40 N5 Cu1 125.7(2) . . ?
C40 N5 N4 121.6(3) . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.2(3) . . ?
C4 C3 H3 118.9 . . ?
N2 N1 Cu1 107.14(19) . . ?
C41 N1 Cu1 132.2(2) . . ?
C41 N1 N2 118.4(3) . . ?
C020 C019 H019 118.8 . . ?
C20 C019 H019 118.8 . . ?
C20 C019 C020 122.3(3) . . ?
O1 C020 C019 118.2(3) . . ?
O1 C020 C031 124.6(3) . . ?
C019 C020 C031 117.2(3) . . ?
C3 C2 H2 121.3 . . ?
C3 C2 C1 117.3(3) . . ?
C1 C2 H2 121.3 . . ?
C7 C6 N2 118.6(4) . . ?
C7 C6 C11 122.4(4) . . ?
C11 C6 N2 119.0(4) . . ?
C014 C024 H024 120.6 . . ?
C014 C024 C038 118.8(4) . . ?
C038 C024 H024 120.6 . . ?
C014 C41 H41 119.3 . . ?
N1 C41 C014 121.4(3) . . ?
N1 C41 H41 119.3 . . ?
N7 C027 C033 117.4(4) . . ?
N7 C027 C041 117.4(4) . . ?
C033 C027 C041 125.2(4) . . ?
C17 C12 N4 119.9(3) . . ?
C17 C12 C13 121.2(3) . . ?
C13 C12 N4 118.9(4) . . ?
C3 C4 H4 121.8 . . ?
C5 C4 C3 116.5(3) . . ?
C5 C4 H4 121.8 . . ?
C020 C031 C40 124.5(3) . . ?
C18 C031 C020 119.3(3) . . ?
C18 C031 C40 116.2(3) . . ?
C12 C17 H17 120.7 . . ?
C12 C17 C16 118.6(4) . . ?
C16 C17 H17 120.7 . . ?
C027 C033 H033 119.6 . . ?
C027 C033 C038 120.9(4) . . ?
C038 C033 H033 119.6 . . ?
C19 C20 H20 120.2 . . ?
C019 C20 C19 119.6(3) . . ?
C019 C20 H20 120.2 . . ?
C17 C16 H16 119.7 . . ?
C15 C16 C17 120.6(4) . . ?
C15 C16 H16 119.7 . . ?
C19 C18 C031 120.6(4) . . ?
C19 C18 H18 119.7 . . ?
C031 C18 H18 119.7 . . ?
N3 C1 N4 114.1(3) . . ?
N3 C1 C2 120.3(3) . . ?
N4 C1 C2 125.5(3) . . ?
C024 C038 H038 120.0 . . ?
C033 C038 C024 120.0(4) . . ?
C033 C038 H038 120.0 . . ?
N3 C5 N2 114.5(3) . . ?
N3 C5 C4 121.7(3) . . ?
C4 C5 N2 123.9(3) . . ?
C15 C14 H14 119.9 . . ?
C15 C14 C13 120.1(4) . . ?
C13 C14 H14 119.9 . . ?
C027 C041 H04A 109.5 . . ?
C027 C041 H04B 109.5 . . ?
C027 C041 H04C 109.5 . . ?
H04A C041 H04B 109.5 . . ?
H04A C041 H04C 109.5 . . ?
H04B C041 H04C 109.5 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C9 C8 C7 119.8(5) . . ?
C6 C7 C8 116.9(4) . . ?
C6 C7 H7A 121.6 . . ?
C8 C7 H7A 121.6 . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.2(5) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 C16 120.5(4) . . ?
C14 C15 H15 119.7 . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.0(4) . . ?
C14 C13 H13 120.5 . . ?
C6 C11 H11 120.5 . . ?
C10 C11 C6 119.0(4) . . ?
C10 C11 H11 120.5 . . ?
C8 C9 C10 122.7(4) . . ?
C8 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
N5 C40 C031 122.5(3) . . ?
N5 C40 H40 118.8 . . ?
C031 C40 H40 118.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C020 C019 -170.6(2) . . . . ?
Cu1 O1 C020 C031 9.5(5) . . . . ?
Cu1 N3 C1 N4 4.5(5) . . . . ?
Cu1 N3 C1 C2 -175.0(3) . . . . ?
Cu1 N3 C5 N2 -3.2(5) . . . . ?
Cu1 N3 C5 C4 177.7(3) . . . . ?
Cu1 N5 C40 C031 0.3(6) . . . . ?
Cu1 N1 C41 C014 -29.3(5) . . . . ?
O1 C020 C031 C18 -176.1(3) . . . . ?
O1 C020 C031 C40 3.3(6) . . . . ?
N2 N1 C41 C014 170.1(3) . . . . ?
N2 C6 C7 C8 174.8(3) . . . . ?
N2 C6 C11 C10 -176.7(3) . . . . ?
N7 C014 C024 C038 2.6(5) . . . . ?
N7 C014 C41 N1 -26.8(5) . . . . ?
N7 C027 C033 C038 0.9(6) . . . . ?
N6 C19 C20 C019 -175.6(3) . . . . ?
N6 C19 C18 C031 175.1(3) . . . . ?
N4 N5 C40 C031 -177.3(3) . . . . ?
N4 C12 C17 C16 -178.9(3) . . . . ?
N4 C12 C13 C14 178.2(3) . . . . ?
O3 N6 C19 C20 173.7(4) . . . . ?
O3 N6 C19 C18 -5.4(6) . . . . ?
C014 N7 C027 C033 1.0(5) . . . . ?
C014 N7 C027 C041 179.5(3) . . . . ?
C014 C024 C038 C033 -0.9(6) . . . . ?
N5 Cu1 O1 C020 -13.1(3) . . . . ?
N5 Cu1 N3 C1 -5.2(3) . . . . ?
N5 Cu1 N3 C5 179.9(3) . . . . ?
N5 N4 C12 C17 -76.2(5) . . . . ?
N5 N4 C12 C13 104.8(4) . . . . ?
N5 N4 C1 N3 -0.3(5) . . . . ?
N5 N4 C1 C2 179.3(4) . . . . ?
C3 C2 C1 N3 -2.1(6) . . . . ?
C3 C2 C1 N4 178.3(4) . . . . ?
C3 C4 C5 N2 177.5(4) . . . . ?
C3 C4 C5 N3 -3.5(6) . . . . ?
N1 Cu1 O1 C020 158.4(3) . . . . ?
N1 Cu1 N3 C1 -176.4(3) . . . . ?
N1 Cu1 N3 C5 8.7(3) . . . . ?
N1 N2 C6 C7 107.4(4) . . . . ?
N1 N2 C6 C11 -75.0(4) . . . . ?
N1 N2 C5 N3 -9.3(5) . . . . ?
N1 N2 C5 C4 169.8(4) . . . . ?
C019 C020 C031 C18 4.0(5) . . . . ?
C019 C020 C031 C40 -176.6(3) . . . . ?
C020 C019 C20 C19 0.9(6) . . . . ?
C020 C031 C18 C19 0.1(6) . . . . ?
C020 C031 C40 N5 -8.3(6) . . . . ?
C2 C3 C4 C5 1.1(6) . . . . ?
C6 N2 N1 Cu1 -169.8(3) . . . . ?
C6 N2 N1 C41 -4.8(5) . . . . ?
C6 N2 C5 N3 175.3(3) . . . . ?
C6 N2 C5 C4 -5.7(6) . . . . ?
O2 N6 C19 C20 -4.8(6) . . . . ?
O2 N6 C19 C18 176.1(4) . . . . ?
C024 C014 C41 N1 157.9(3) . . . . ?
C41 C014 C024 C038 178.0(3) . . . . ?
C027 N7 C014 C024 -2.8(5) . . . . ?
C027 N7 C014 C41 -178.2(3) . . . . ?
C027 C033 C038 C024 -0.9(6) . . . . ?
C12 N4 N5 Cu1 -179.4(3) . . . . ?
C12 N4 N5 C40 -1.5(6) . . . . ?
C12 N4 C1 N3 175.3(3) . . . . ?
C12 N4 C1 C2 -5.1(6) . . . . ?
C12 C17 C16 C15 1.5(6) . . . . ?
C4 C3 C2 C1 1.6(6) . . . . ?
C17 C12 C13 C14 -0.8(6) . . . . ?
C17 C16 C15 C14 -2.2(7) . . . . ?
C20 C19 C18 C031 -4.0(6) . . . . ?
C20 C019 C020 O1 175.5(3) . . . . ?
C20 C019 C020 C031 -4.6(5) . . . . ?
C18 C19 C20 C019 3.5(6) . . . . ?
C18 C031 C40 N5 171.2(4) . . . . ?
C1 N3 C5 N2 -177.8(3) . . . . ?
C1 N3 C5 C4 3.1(6) . . . . ?
C1 N4 N5 Cu1 -3.8(4) . . . . ?
C1 N4 N5 C40 174.0(4) . . . . ?
C1 N4 C12 C17 108.5(4) . . . . ?
C1 N4 C12 C13 -70.5(5) . . . . ?
C5 N2 N1 Cu1 14.8(4) . . . . ?
C5 N2 N1 C41 179.8(3) . . . . ?
C5 N2 C6 C7 -77.4(4) . . . . ?
C5 N2 C6 C11 100.2(4) . . . . ?
C5 N3 C1 N4 179.4(4) . . . . ?
C5 N3 C1 C2 -0.2(6) . . . . ?
C041 C027 C033 C038 -177.5(4) . . . . ?
C7 C6 C11 C10 0.9(6) . . . . ?
C7 C8 C9 C10 1.2(7) . . . . ?
C15 C14 C13 C12 0.1(6) . . . . ?
C13 C12 C17 C16 0.0(6) . . . . ?
C13 C14 C15 C16 1.4(7) . . . . ?
C11 C6 C7 C8 -2.8(6) . . . . ?
C11 C10 C9 C8 -3.2(7) . . . . ?
C9 C8 C7 C6 1.8(6) . . . . ?
C9 C10 C11 C6 2.1(6) . . . . ?
C40 C031 C18 C19 -179.3(4) . . . . ?

_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_3363
_database_code_depnum_ccdc_archive 'CCDC 2003306'
_audit_update_record             
;
2020-08-21 deposited with the CCDC.	2020-08-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H19 Cu N6 O3, Cl O4'
_chemical_formula_sum            'C24 H19 Cl Cu N6 O7'
_chemical_formula_weight         602.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.216(3)
_cell_length_b                   15.250(4)
_cell_length_c                   13.903(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.406(12)
_cell_angle_gamma                90
_cell_volume                     2411.4(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    111
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      28.6

_exptl_crystal_description       Squar
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_F_000             1228
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    1.077
_shelx_estimated_absorpt_T_min   0.798
_shelx_estimated_absorpt_T_max   0.6740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6740
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2013)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            29196
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.326
_diffrn_reflns_theta_max         28.564
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6016
_reflns_number_gt                4915
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex2 (Bruker, 2009)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_structure_solution    'SHELXS (Sheldrick, 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;The perchlorate anion is disordered into two equal orientations.
Distance restraints were included to refine this group.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0760P)²+2.0301P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6016
_refine_ls_number_parameters     350
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1363
_refine_ls_wR_factor_gt          0.1266
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.80596(2) 0.02324(2) 0.36989(2) 0.02651(11) Uani 1 1 d . . . . .
Cl1 Cl 0.49367(8) 0.15847(5) 0.46802(7) 0.0517(2) Uani 1 1 d D . . . .
O6 O 0.3895(3) 0.1398(2) 0.4884(3) 0.0835(9) Uani 1 1 d D . . . .
O7 O 0.5878(7) 0.1371(7) 0.5588(6) 0.117(3) Uiso 0.5 1 d D . P A 1
O8 O 0.5046(5) 0.1204(4) 0.3776(4) 0.0639(13) Uiso 0.5 1 d D . P A 1
O9 O 0.4851(7) 0.2511(4) 0.4476(7) 0.096(2) Uiso 0.5 1 d D . P A 1
O7B O 0.5977(5) 0.1859(5) 0.5505(5) 0.0778(17) Uiso 0.5 1 d D . P A 2
O8B O 0.5233(7) 0.0815(5) 0.4260(6) 0.105(2) Uiso 0.5 1 d D . P A 2
O9B O 0.4614(7) 0.2253(5) 0.3887(6) 0.111(3) Uiso 0.5 1 d D . P A 2
O1 O 0.82716(15) 0.09610(13) 0.48214(14) 0.0347(4) Uani 1 1 d . . . . .
O3 O 1.2882(2) 0.31527(16) 0.67703(18) 0.0543(6) Uani 1 1 d . . . . .
O4 O 1.1735(2) 0.37528(17) 0.7441(2) 0.0666(7) Uani 1 1 d . . . . .
N1 N 0.64337(19) -0.03375(14) 0.34387(17) 0.0314(4) Uani 1 1 d . . . . .
H1A H 0.644331 -0.061517 0.400484 0.038 Uiso 1 1 calc R U . . .
H1B H 0.587904 0.007368 0.328171 0.038 Uiso 1 1 calc R U . . .
C1 C 0.9153(2) 0.14836(15) 0.52566(18) 0.0278(5) Uani 1 1 d . . . . .
N2 N 0.61878(19) -0.09473(15) 0.25991(18) 0.0371(5) Uani 1 1 d . . . . .
C2 C 0.9084(2) 0.20418(17) 0.6045(2) 0.0334(5) Uani 1 1 d . . . . .
H2 H 0.841078 0.202937 0.620892 0.040 Uiso 1 1 calc R U . . .
N3 N 0.79935(18) -0.05294(13) 0.26136(16) 0.0283(4) Uani 1 1 d . . . . .
C3 C 0.9976(2) 0.25977(17) 0.6573(2) 0.0352(6) Uani 1 1 d . . . . .
H3 H 0.991336 0.295708 0.709060 0.042 Uiso 1 1 calc R U . . .
N4 N 0.98274(19) 0.00027(15) 0.28625(17) 0.0314(4) Uani 1 1 d . . . . .
C4 C 1.0988(2) 0.26198(16) 0.6323(2) 0.0326(5) Uani 1 1 d . . . . .
N5 N 0.96165(17) 0.04776(13) 0.36311(15) 0.0264(4) Uani 1 1 d . . . . .
C5 C 1.1101(2) 0.21052(16) 0.55528(19) 0.0304(5) Uani 1 1 d . . . . .
H5 H 1.177908 0.213868 0.539825 0.037 Uiso 1 1 calc R U . . .
C6 C 1.0195(2) 0.15303(14) 0.50006(18) 0.0272(5) Uani 1 1 d . . . . .
N6 N 1.1935(2) 0.32076(15) 0.68751(18) 0.0390(5) Uani 1 1 d . . . . .
C7 C 1.0378(2) 0.10319(16) 0.41880(19) 0.0294(5) Uani 1 1 d . . . . .
H7 H 1.106875 0.111491 0.406371 0.035 Uiso 1 1 calc R U . . .
C9 C 0.4972(2) -0.11300(18) 0.1990(2) 0.0359(6) Uani 1 1 d . . . . .
C10 C 0.4406(3) -0.0643(2) 0.1109(3) 0.0478(7) Uani 1 1 d . . . . .
H10 H 0.480061 -0.019644 0.091305 0.057 Uiso 1 1 calc R U . . .
C11 C 0.3237(3) -0.0829(3) 0.0519(3) 0.0590(9) Uani 1 1 d . . . . .
H11 H 0.284708 -0.051078 -0.007979 0.071 Uiso 1 1 calc R U . . .
C12 C 0.2659(3) -0.1484(3) 0.0822(3) 0.0610(10) Uani 1 1 d . . . . .
H12 H 0.187525 -0.160112 0.043115 0.073 Uiso 1 1 calc R U . . .
C13 C 0.3228(3) -0.1964(2) 0.1691(3) 0.0579(9) Uani 1 1 d . . . . .
H13 H 0.282910 -0.240725 0.188663 0.069 Uiso 1 1 calc R U . . .
C14 C 0.4400(3) -0.1792(2) 0.2287(3) 0.0462(7) Uani 1 1 d . . . . .
H14 H 0.479000 -0.212062 0.287634 0.055 Uiso 1 1 calc R U . . .
C15 C 0.6964(2) -0.1570(2) 0.1345(2) 0.0396(6) Uani 1 1 d . . . . .
H15 H 0.630173 -0.191279 0.101901 0.048 Uiso 1 1 calc R U . . .
C16 C 0.7032(2) -0.10172(16) 0.2162(2) 0.0310(5) Uani 1 1 d . . . . .
C17 C 0.7924(3) -0.1588(2) 0.1038(2) 0.0430(7) Uani 1 1 d . . . . .
H17 H 0.790167 -0.196046 0.050125 0.052 Uiso 1 1 calc R U . . .
C18 C 0.8915(2) -0.10762(19) 0.1497(2) 0.0385(6) Uani 1 1 d . . . . .
H18 H 0.954860 -0.109235 0.127717 0.046 Uiso 1 1 calc R U . . .
C19 C 0.8915(2) -0.05389(16) 0.23002(19) 0.0293(5) Uani 1 1 d . . . . .
C20 C 1.0457(3) 0.0849(2) 0.1687(3) 0.0496(7) Uani 1 1 d . . . . .
H20 H 0.969415 0.106076 0.137675 0.060 Uiso 1 1 calc R U . . .
C21 C 1.1341(4) 0.1117(3) 0.1344(3) 0.0693(11) Uani 1 1 d . . . . .
H21 H 1.117030 0.151116 0.079803 0.083 Uiso 1 1 calc R U . . .
C22 C 1.2465(4) 0.0801(3) 0.1810(4) 0.0662(11) Uani 1 1 d . . . . .
H22 H 1.305231 0.098584 0.157907 0.079 Uiso 1 1 calc R U . . .
C23 C 1.2727(3) 0.0220(2) 0.2607(3) 0.0566(9) Uani 1 1 d . . . . .
H23 H 1.349046 0.000790 0.291253 0.068 Uiso 1 1 calc R U . . .
C24 C 1.1860(2) -0.0058(2) 0.2965(2) 0.0409(6) Uani 1 1 d . . . . .
H24 H 1.203402 -0.045345 0.351040 0.049 Uiso 1 1 calc R U . . .
C25 C 1.0737(2) 0.02654(16) 0.2493(2) 0.0316(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.8552(18) . ?
Cu1 N3 1.883(2) . ?
Cu1 N5 1.974(2) . ?
Cu1 N1 2.075(2) . ?
Cu1 O4 2.451(2) 4_565 ?
Cl1 O7 1.401(7) . ?
Cl1 O8B 1.416(6) . ?
Cl1 O7B 1.428(5) . ?
Cl1 O6 1.430(3) . ?
Cl1 O8 1.435(5) . ?
Cl1 O9 1.437(6) . ?
Cl1 O9B 1.446(6) . ?
O1 C1 1.298(3) . ?
O3 N6 1.221(3) . ?
O4 N6 1.229(3) . ?
N1 N2 1.436(3) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
C1 C2 1.415(3) . ?
C1 C6 1.443(3) . ?
N2 C16 1.378(3) . ?
N2 C9 1.443(3) . ?
C2 C3 1.364(4) . ?
C2 H2 0.9300 . ?
N3 C16 1.338(3) . ?
N3 C19 1.347(3) . ?
C3 C4 1.401(4) . ?
C3 H3 0.9300 . ?
N4 C19 1.378(3) . ?
N4 N5 1.390(3) . ?
N4 C25 1.441(3) . ?
C4 C5 1.375(4) . ?
C4 N6 1.443(3) . ?
N5 C7 1.286(3) . ?
C5 C6 1.401(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.445(3) . ?
C7 H7 0.9300 . ?
C9 C14 1.375(4) . ?
C9 C10 1.383(4) . ?
C10 C11 1.392(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.374(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.366(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.393(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C17 1.388(4) . ?
C15 C16 1.393(4) . ?
C15 H15 0.9300 . ?
C17 C18 1.385(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(3) . ?
C18 H18 0.9300 . ?
C20 C25 1.374(4) . ?
C20 C21 1.391(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.374(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.363(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.392(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.378(4) . ?
C24 H24 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
O1 Cu1 N3 174.73(8) . . ?
O1 Cu1 N5 94.91(8) . . ?
N3 Cu1 N5 80.72(8) . . ?
O1 Cu1 N1 103.20(8) . . ?
N3 Cu1 N1 81.00(9) . . ?
N5 Cu1 N1 161.53(8) . . ?
O1 Cu1 O4 94.31(10) . 4_565 ?
N3 Cu1 O4 89.64(10) . 4_565 ?
N5 Cu1 O4 104.07(9) . 4_565 ?
N1 Cu1 O4 78.43(9) . 4_565 ?
O8B Cl1 O7B 106.7(4) . . ?
O7 Cl1 O6 105.8(4) . . ?
O8B Cl1 O6 107.3(4) . . ?
O7B Cl1 O6 119.6(3) . . ?
O7 Cl1 O8 112.7(5) . . ?
O6 Cl1 O8 117.8(3) . . ?
O7 Cl1 O9 112.5(6) . . ?
O6 Cl1 O9 103.2(3) . . ?
O8 Cl1 O9 104.4(4) . . ?
O8B Cl1 O9B 108.0(5) . . ?
O7B Cl1 O9B 108.8(5) . . ?
O6 Cl1 O9B 106.1(4) . . ?
C1 O1 Cu1 126.67(16) . . ?
N6 O4 Cu1 130.6(2) . 4_666 ?
N2 N1 Cu1 108.41(15) . . ?
N2 N1 H1A 110.0 . . ?
Cu1 N1 H1A 110.0 . . ?
N2 N1 H1B 110.0 . . ?
Cu1 N1 H1B 110.0 . . ?
H1A N1 H1B 108.4 . . ?
O1 C1 C2 117.2(2) . . ?
O1 C1 C6 124.9(2) . . ?
C2 C1 C6 118.0(2) . . ?
O1 C1 Cu1 31.73(10) . . ?
C2 C1 Cu1 148.65(18) . . ?
C6 C1 Cu1 93.27(14) . . ?
C16 N2 N1 116.1(2) . . ?
C16 N2 C9 120.1(2) . . ?
N1 N2 C9 117.9(2) . . ?
C16 N2 Cu1 72.83(13) . . ?
N1 N2 Cu1 43.27(10) . . ?
C9 N2 Cu1 151.90(18) . . ?
C3 C2 C1 121.9(2) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C16 N3 C19 122.5(2) . . ?
C16 N3 Cu1 119.49(17) . . ?
C19 N3 Cu1 117.99(16) . . ?
C2 C3 C4 119.1(2) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C19 N4 N5 114.18(19) . . ?
C19 N4 C25 122.3(2) . . ?
N5 N4 C25 120.8(2) . . ?
C19 N4 Cu1 74.10(13) . . ?
N5 N4 Cu1 40.08(10) . . ?
C25 N4 Cu1 156.60(16) . . ?
C5 C4 C3 121.9(2) . . ?
C5 C4 N6 118.7(2) . . ?
C3 C4 N6 119.5(2) . . ?
C7 N5 N4 120.6(2) . . ?
C7 N5 Cu1 126.40(17) . . ?
N4 N5 Cu1 112.96(15) . . ?
C4 C5 C6 120.0(2) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 119.2(2) . . ?
C5 C6 C7 116.2(2) . . ?
C1 C6 C7 124.7(2) . . ?
O3 N6 O4 122.8(2) . . ?
O3 N6 C4 120.3(2) . . ?
O4 N6 C4 116.9(2) . . ?
N5 C7 C6 122.2(2) . . ?
N5 C7 Cu1 32.89(11) . . ?
C6 C7 Cu1 89.32(14) . . ?
N5 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
Cu1 C7 H7 151.7 . . ?
C14 C9 C10 121.1(3) . . ?
C14 C9 N2 119.5(3) . . ?
C10 C9 N2 119.4(3) . . ?
C9 C10 C11 119.1(3) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C9 C14 C13 119.0(3) . . ?
C9 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C17 C15 C16 117.2(2) . . ?
C17 C15 H15 121.4 . . ?
C16 C15 H15 121.4 . . ?
N3 C16 N2 114.9(2) . . ?
N3 C16 C15 120.0(2) . . ?
N2 C16 C15 125.1(2) . . ?
N3 C16 Cu1 35.89(11) . . ?
N2 C16 Cu1 79.06(14) . . ?
C15 C16 Cu1 155.86(19) . . ?
C18 C17 C15 122.8(2) . . ?
C18 C17 H17 118.6 . . ?
C15 C17 H17 118.6 . . ?
C19 C18 C17 116.6(2) . . ?
C19 C18 H18 121.7 . . ?
C17 C18 H18 121.7 . . ?
N3 C19 N4 114.1(2) . . ?
N3 C19 C18 120.9(2) . . ?
N4 C19 C18 125.0(2) . . ?
N3 C19 Cu1 36.69(11) . . ?
N4 C19 Cu1 77.44(13) . . ?
C18 C19 Cu1 157.57(19) . . ?
C25 C20 C21 118.5(3) . . ?
C25 C20 H20 120.8 . . ?
C21 C20 H20 120.8 . . ?
C22 C21 C20 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 120.4(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 118.4(3) . . ?
C25 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
C20 C25 C24 121.9(3) . . ?
C20 C25 N4 118.5(3) . . ?
C24 C25 N4 119.6(2) . . ?

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
N5 Cu1 O1 C1 6.0(2) . . . . ?
N1 Cu1 O1 C1 -177.7(2) . . . . ?
O4 Cu1 O1 C1 -98.6(2) 4_565 . . . ?
Cu1 O1 C1 C2 174.29(18) . . . . ?
Cu1 O1 C1 C6 -6.2(4) . . . . ?
Cu1 N1 N2 C16 -0.4(3) . . . . ?
Cu1 N1 N2 C9 -153.4(2) . . . . ?
O1 C1 C2 C3 178.1(2) . . . . ?
C6 C1 C2 C3 -1.4(4) . . . . ?
Cu1 C1 C2 C3 -176.1(2) . . . . ?
N5 Cu1 N3 C16 -179.8(2) . . . . ?
N1 Cu1 N3 C16 2.88(19) . . . . ?
O4 Cu1 N3 C16 -75.5(2) 4_565 . . . ?
N5 Cu1 N3 C19 -1.83(19) . . . . ?
N1 Cu1 N3 C19 -179.2(2) . . . . ?
O4 Cu1 N3 C19 102.49(19) 4_565 . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C2 C3 C4 N6 179.8(2) . . . . ?
C19 N4 N5 C7 -177.4(2) . . . . ?
C25 N4 N5 C7 -15.7(4) . . . . ?
Cu1 N4 N5 C7 -177.7(3) . . . . ?
C19 N4 N5 Cu1 0.3(3) . . . . ?
C25 N4 N5 Cu1 161.95(19) . . . . ?
C3 C4 C5 C6 -0.8(4) . . . . ?
N6 C4 C5 C6 -179.8(2) . . . . ?
C4 C5 C6 C1 -0.4(4) . . . . ?
C4 C5 C6 C7 178.5(2) . . . . ?
O1 C1 C6 C5 -178.0(2) . . . . ?
C2 C1 C6 C5 1.5(3) . . . . ?
Cu1 C1 C6 C5 178.72(19) . . . . ?
O1 C1 C6 C7 3.2(4) . . . . ?
C2 C1 C6 C7 -177.3(2) . . . . ?
Cu1 C1 C6 C7 -0.1(2) . . . . ?
Cu1 O4 N6 O3 -8.7(5) 4_666 . . . ?
Cu1 O4 N6 C4 171.4(2) 4_666 . . . ?
C5 C4 N6 O3 -11.0(4) . . . . ?
C3 C4 N6 O3 170.0(3) . . . . ?
C5 C4 N6 O4 168.9(3) . . . . ?
C3 C4 N6 O4 -10.1(4) . . . . ?
N4 N5 C7 C6 -179.3(2) . . . . ?
Cu1 N5 C7 C6 3.3(3) . . . . ?
N4 N5 C7 Cu1 177.3(3) . . . . ?
C5 C6 C7 N5 179.4(2) . . . . ?
C1 C6 C7 N5 -1.7(4) . . . . ?
C5 C6 C7 Cu1 -178.76(19) . . . . ?
C1 C6 C7 Cu1 0.1(2) . . . . ?
C16 N2 C9 C14 119.7(3) . . . . ?
N1 N2 C9 C14 -88.5(3) . . . . ?
Cu1 N2 C9 C14 -129.2(3) . . . . ?
C16 N2 C9 C10 -59.6(4) . . . . ?
N1 N2 C9 C10 92.3(3) . . . . ?
Cu1 N2 C9 C10 51.6(5) . . . . ?
C14 C9 C10 C11 0.1(5) . . . . ?
N2 C9 C10 C11 179.3(3) . . . . ?
C9 C10 C11 C12 0.7(5) . . . . ?
C10 C11 C12 C13 -0.9(5) . . . . ?
C11 C12 C13 C14 0.4(6) . . . . ?
C10 C9 C14 C13 -0.7(5) . . . . ?
N2 C9 C14 C13 -179.9(3) . . . . ?
C12 C13 C14 C9 0.4(5) . . . . ?
C19 N3 C16 N2 178.2(2) . . . . ?
Cu1 N3 C16 N2 -3.9(3) . . . . ?
C19 N3 C16 C15 0.9(4) . . . . ?
Cu1 N3 C16 C15 178.7(2) . . . . ?
C19 N3 C16 Cu1 -177.9(3) . . . . ?
N1 N2 C16 N3 2.7(3) . . . . ?
C9 N2 C16 N3 155.0(2) . . . . ?
Cu1 N2 C16 N3 2.35(19) . . . . ?
N1 N2 C16 C15 179.8(3) . . . . ?
C9 N2 C16 C15 -27.8(4) . . . . ?
Cu1 N2 C16 C15 179.5(3) . . . . ?
N1 N2 C16 Cu1 0.3(2) . . . . ?
C9 N2 C16 Cu1 152.6(2) . . . . ?
C17 C15 C16 N3 0.3(4) . . . . ?
C17 C15 C16 N2 -176.8(3) . . . . ?
C17 C15 C16 Cu1 2.1(7) . . . . ?
C16 C15 C17 C18 -1.0(5) . . . . ?
C15 C17 C18 C19 0.6(5) . . . . ?
C16 N3 C19 N4 -179.6(2) . . . . ?
Cu1 N3 C19 N4 2.5(3) . . . . ?
C16 N3 C19 C18 -1.3(4) . . . . ?
Cu1 N3 C19 C18 -179.2(2) . . . . ?
C16 N3 C19 Cu1 177.9(3) . . . . ?
N5 N4 C19 N3 -1.7(3) . . . . ?
C25 N4 C19 N3 -163.1(2) . . . . ?
Cu1 N4 C19 N3 -1.52(18) . . . . ?
N5 N4 C19 C18 -179.9(2) . . . . ?
C25 N4 C19 C18 18.7(4) . . . . ?
Cu1 N4 C19 C18 -179.8(3) . . . . ?
N5 N4 C19 Cu1 -0.17(18) . . . . ?
C25 N4 C19 Cu1 -161.6(2) . . . . ?
C17 C18 C19 N3 0.5(4) . . . . ?
C17 C18 C19 N4 178.7(3) . . . . ?
C17 C18 C19 Cu1 -0.7(7) . . . . ?
C25 C20 C21 C22 -0.1(6) . . . . ?
C20 C21 C22 C23 0.4(6) . . . . ?
C21 C22 C23 C24 -0.4(6) . . . . ?
C22 C23 C24 C25 0.2(5) . . . . ?
C21 C20 C25 C24 -0.1(5) . . . . ?
C21 C20 C25 N4 178.7(3) . . . . ?
C23 C24 C25 C20 0.0(4) . . . . ?
C23 C24 C25 N4 -178.7(3) . . . . ?
C19 N4 C25 C20 71.3(3) . . . . ?
N5 N4 C25 C20 -88.8(3) . . . . ?
Cu1 N4 C25 C20 -58.7(5) . . . . ?
C19 N4 C25 C24 -109.9(3) . . . . ?
N5 N4 C25 C24 89.9(3) . . . . ?
Cu1 N4 C25 C24 120.1(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A O6 0.89 2.11 2.983(4) 167.0 3_656 yes
N1 H1B O8^a 0.89 2.23 3.033(6) 149.3 . yes
N1 H1B O8B^b 0.89 2.13 2.787(7) 130.1 . yes

_refine_diff_density_max         0.949
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.081

####################################################################### 
# 
# 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_3766
_database_code_depnum_ccdc_archive 'CCDC 2003307'
_audit_update_record             
;
2020-08-21 deposited with the CCDC.	2020-08-26 downloaded from the CCDC.
;
_vrf_PLAT315_3766                
;

RESPONSE:
A solvent region contained a partially occupied toluene molecule
(fixed at 35% occupancy) and an indistinct second species modelled as 
methanol at 15% occupancy. No attempt was made to locate hydrogen
atoms for the minor species.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H25 Cl Cu N6 O9, 0.35(C7 H8), 0.15(C O)'
_chemical_formula_sum            'C34.60 H27.80 Cl Cu N6 O9.15'
_chemical_formula_weight         773.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0303(12)
_cell_length_b                   13.7093(13)
_cell_length_c                   14.831(2)
_cell_angle_alpha                88.132(8)
_cell_angle_beta                 68.696(6)
_cell_angle_gamma                70.091(6)
_cell_volume                     1953.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5058
_cell_measurement_theta_min      21.4
_cell_measurement_theta_max      2.2

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             793
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.685
_shelx_estimated_absorpt_T_min   0.753
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.475
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            27471
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.927
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             7079
_reflns_number_gt                4472
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex2 (Bruker, 2009)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;A solvent region contained a partially occupied toluene molecule
(fixed at 35% occupancy) and an indistinct second species modelled as 
methanol at 15% occupancy. No attempt was made to locate hydrogen
atoms for the minor species.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1468P)²+0.8484P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7079
_refine_ls_number_parameters     464
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0729
_refine_ls_wR_factor_ref         0.2476
_refine_ls_wR_factor_gt          0.2135
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.43001(6) 0.37227(5) 0.59874(5) 0.0458(3) Uani 1 1 d . . . . .
Cl1 Cl 0.54697(13) 0.15649(10) 0.71583(10) 0.0514(4) Uani 1 1 d . . . . .
O1 O 0.4124(4) 0.4965(3) 0.6572(3) 0.0511(9) Uani 1 1 d . . . . .
O2 O 0.9419(6) 0.6074(5) 0.5898(4) 0.1000(18) Uani 1 1 d . . . . .
O3 O 0.7828(6) 0.7319(4) 0.6971(5) 0.1038(19) Uani 1 1 d . . . . .
O4 O -0.1600(6) 0.7058(4) 0.9698(4) 0.0995(17) Uani 1 1 d . . . . .
O5 O -0.1173(5) 0.5744(4) 0.8288(4) 0.0931(16) Uani 1 1 d . . . . .
H5 H -0.185657 0.623576 0.862014 0.140 Uiso 1 1 calc R U . . .
O6 O 0.5324(5) 0.2649(3) 0.7081(4) 0.0791(14) Uani 1 1 d . . . . .
O7 O 0.5823(6) 0.1227(4) 0.7969(4) 0.0891(15) Uani 1 1 d . . . . .
O8 O 0.4180(4) 0.1476(3) 0.7247(3) 0.0705(12) Uani 1 1 d . . . . .
O9 O 0.6526(5) 0.0960(4) 0.6295(4) 0.0922(16) Uani 1 1 d . . . . .
N1 N 0.2341(5) 0.3594(3) 0.6641(3) 0.0496(11) Uani 1 1 d . . . . .
N2 N 0.2228(4) 0.2851(3) 0.6082(3) 0.0498(11) Uani 1 1 d . . . . .
N3 N 0.4522(4) 0.2595(3) 0.5172(3) 0.0441(10) Uani 1 1 d . . . . .
N4 N 0.6721(4) 0.2592(3) 0.4394(3) 0.0510(11) Uani 1 1 d . . . . .
N5 N 0.6229(4) 0.3438(3) 0.5072(3) 0.0439(10) Uani 1 1 d . . . . .
N6 N 0.8212(6) 0.6537(5) 0.6426(5) 0.0720(15) Uani 1 1 d . . . . .
C1 C 0.3451(6) 0.2257(4) 0.5343(4) 0.0473(13) Uani 1 1 d . . . . .
C2 C 0.3641(6) 0.1394(4) 0.4770(4) 0.0581(15) Uani 1 1 d . . . . .
H2 H 0.291400 0.115502 0.486555 0.070 Uiso 1 1 calc R U . . .
C3 C 0.4905(7) 0.0911(5) 0.4070(5) 0.0650(17) Uani 1 1 d . . . . .
H3 H 0.503582 0.033225 0.368804 0.078 Uiso 1 1 calc R U . . .
C4 C 0.6015(7) 0.1244(4) 0.3900(4) 0.0609(16) Uani 1 1 d . . . . .
H4 H 0.688382 0.089709 0.342257 0.073 Uiso 1 1 calc R U . . .
C5 C 0.5766(6) 0.2116(4) 0.4474(4) 0.0475(13) Uani 1 1 d . . . . .
C6 C 0.7001(5) 0.3967(4) 0.5096(4) 0.0438(12) Uani 1 1 d . . . . .
H6 H 0.790574 0.376332 0.463826 0.053 Uiso 1 1 calc R U . . .
C7 C 0.6531(5) 0.4843(4) 0.5791(4) 0.0446(12) Uani 1 1 d . . . . .
C8 C 0.7527(6) 0.5271(4) 0.5779(4) 0.0506(13) Uani 1 1 d . . . . .
H8 H 0.843503 0.499530 0.532911 0.061 Uiso 1 1 calc R U . . .
C9 C 0.7135(6) 0.6110(4) 0.6446(5) 0.0571(15) Uani 1 1 d . . . . .
C10 C 0.5822(6) 0.6541(4) 0.7137(5) 0.0591(15) Uani 1 1 d . . . . .
H10 H 0.559783 0.710211 0.757715 0.071 Uiso 1 1 calc R U . . .
C11 C 0.4854(6) 0.6122(4) 0.7162(4) 0.0580(15) Uani 1 1 d . . . . .
H11 H 0.396232 0.640604 0.763331 0.070 Uiso 1 1 calc R U . . .
C12 C 0.5147(6) 0.5279(4) 0.6504(4) 0.0480(13) Uani 1 1 d . . . . .
C13 C 0.1225(6) 0.4132(4) 0.7370(4) 0.0569(15) Uani 1 1 d . . . . .
H13 H 0.039696 0.405734 0.741920 0.068 Uiso 1 1 calc R U . . .
C14 C 0.1150(6) 0.4830(4) 0.8105(4) 0.0557(15) Uani 1 1 d . . . . .
C15 C 0.2221(7) 0.4701(5) 0.8437(5) 0.0687(17) Uani 1 1 d . . . . .
H15 H 0.307337 0.416505 0.814569 0.082 Uiso 1 1 calc R U . . .
C16 C 0.2015(8) 0.5373(6) 0.9202(5) 0.079(2) Uani 1 1 d . . . . .
H16 H 0.273326 0.528327 0.942026 0.095 Uiso 1 1 calc R U . . .
C17 C 0.0758(10) 0.6172(6) 0.9644(5) 0.085(2) Uani 1 1 d . . . . .
H17 H 0.063593 0.662202 1.015101 0.101 Uiso 1 1 calc R U . . .
C18 C -0.0293(8) 0.6300(5) 0.9339(5) 0.0707(18) Uani 1 1 d . . . . .
C19 C -0.0115(7) 0.5629(5) 0.8578(4) 0.0617(16) Uani 1 1 d . . . . .
C21 C -0.1937(11) 0.7777(7) 1.0529(6) 0.125(4) Uani 1 1 d . . . . .
H21A H -0.285339 0.828516 1.068210 0.188 Uiso 1 1 calc R U . . .
H21B H -0.127423 0.812435 1.037290 0.188 Uiso 1 1 calc R U . . .
H21C H -0.190704 0.739650 1.108031 0.188 Uiso 1 1 calc R U . . .
C22 C 0.1110(5) 0.2455(4) 0.6490(4) 0.0499(14) Uani 1 1 d . . . . .
C23 C -0.0068(7) 0.2867(6) 0.6290(5) 0.0756(19) Uani 1 1 d . . . . .
H23 H -0.014341 0.339524 0.588169 0.091 Uiso 1 1 calc R U . . .
C24 C -0.1146(7) 0.2496(7) 0.6694(6) 0.087(2) Uani 1 1 d . . . . .
H24 H -0.194449 0.276905 0.655185 0.104 Uiso 1 1 calc R U . . .
C25 C -0.1040(7) 0.1726(6) 0.7303(7) 0.091(2) Uani 1 1 d . . . . .
H25 H -0.177318 0.148530 0.758382 0.109 Uiso 1 1 calc R U . . .
C26 C 0.0144(8) 0.1310(6) 0.7499(7) 0.099(3) Uani 1 1 d . . . . .
H26 H 0.021331 0.078206 0.790804 0.119 Uiso 1 1 calc R U . . .
C27 C 0.1241(7) 0.1669(5) 0.7095(6) 0.0742(19) Uani 1 1 d . . . . .
H27 H 0.204606 0.138695 0.722793 0.089 Uiso 1 1 calc R U . . .
C28 C 0.8207(5) 0.2062(4) 0.3854(4) 0.0488(13) Uani 1 1 d . . . . .
C29 C 0.8968(7) 0.1360(5) 0.4282(5) 0.0677(17) Uani 1 1 d . . . . .
H29 H 0.855345 0.122835 0.491905 0.081 Uiso 1 1 calc R U . . .
C30 C 1.0375(7) 0.0838(5) 0.3760(6) 0.084(2) Uani 1 1 d . . . . .
H30 H 1.091435 0.037007 0.405332 0.101 Uiso 1 1 calc R U . . .
C31 C 1.0963(7) 0.1012(5) 0.2823(6) 0.080(2) Uani 1 1 d . . . . .
H31 H 1.189533 0.063827 0.246371 0.095 Uiso 1 1 calc R U . . .
C32 C 1.0175(7) 0.1745(6) 0.2399(5) 0.077(2) Uani 1 1 d . . . . .
H32 H 1.058071 0.187208 0.175920 0.092 Uiso 1 1 calc R U . . .
C33 C 0.8806(7) 0.2279(5) 0.2924(5) 0.0706(18) Uani 1 1 d . . . . .
H33 H 0.828020 0.278970 0.265123 0.085 Uiso 1 1 calc R U . . .
C34 C 0.4066(12) 0.7734(8) 0.9815(8) 0.071(5) Uiso 0.35 1 d G . P A 1
C35 C 0.4928(12) 0.8305(11) 0.9419(11) 0.095(7) Uiso 0.35 1 d G . P A 1
H35 H 0.576523 0.813558 0.950836 0.114 Uiso 0.35 1 d G U P A 1
C36 C 0.4539(16) 0.9129(11) 0.8890(11) 0.098(9) Uiso 0.35 1 d G . P A 1
H36 H 0.511588 0.951088 0.862556 0.117 Uiso 0.35 1 d G U P A 1
C37 C 0.3288(17) 0.9382(10) 0.8757(10) 0.076(6) Uiso 0.35 1 d G . P A 1
H37 H 0.302753 0.993337 0.840282 0.091 Uiso 0.35 1 d G U P A 1
C38 C 0.2426(14) 0.8811(12) 0.9152(12) 0.111(9) Uiso 0.35 1 d G . P A 1
H38 H 0.158863 0.898086 0.906290 0.133 Uiso 0.35 1 d G U P A 1
C39 C 0.2815(12) 0.7987(10) 0.9681(10) 0.084(6) Uiso 0.35 1 d G . P A 1
H39 H 0.223797 0.760557 0.994570 0.100 Uiso 0.35 1 d G U P A 1
C40 C 0.453(2) 0.6707(11) 1.0295(13) 0.135(10) Uiso 0.35 1 d G . P A 1
H40A H 0.379024 0.643334 1.052218 0.202 Uiso 0.35 1 calc R U P A 1
H40B H 0.533875 0.620129 0.982360 0.202 Uiso 0.35 1 calc R U P A 1
H40C H 0.474799 0.685699 1.083400 0.202 Uiso 0.35 1 calc R U P A 1
O10 O 0.394(3) 0.915(2) 0.910(2) 0.065(7) Uiso 0.15 1 d D . P B 2
C41 C 0.275(5) 0.923(4) 0.880(4) 0.078(13) Uiso 0.15 1 d D . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.854(3) . ?
Cu1 N3 1.887(4) . ?
Cu1 N5 1.973(4) . ?
Cu1 N1 2.090(4) . ?
Cu1 O6 2.474(5) . ?
Cl1 O7 1.411(5) . ?
Cl1 O9 1.419(5) . ?
Cl1 O8 1.427(4) . ?
Cl1 O6 1.444(4) . ?
O1 C12 1.310(6) . ?
O2 N6 1.220(7) . ?
O3 N6 1.216(7) . ?
O4 C18 1.378(8) . ?
O4 C21 1.458(9) . ?
O5 C19 1.344(8) . ?
O5 H5 0.8200 . ?
N1 C13 1.302(7) . ?
N1 N2 1.399(6) . ?
N2 C1 1.386(7) . ?
N2 C22 1.439(6) . ?
N3 C5 1.336(7) . ?
N3 C1 1.350(6) . ?
N4 N5 1.379(6) . ?
N4 C5 1.387(6) . ?
N4 C28 1.459(7) . ?
N5 C6 1.303(6) . ?
N6 C9 1.483(7) . ?
C1 C2 1.390(7) . ?
C2 C3 1.350(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(7) . ?
C4 H4 0.9300 . ?
C6 C7 1.428(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.406(7) . ?
C7 C12 1.433(7) . ?
C8 C9 1.383(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.369(8) . ?
C10 C11 1.363(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.408(7) . ?
C11 H11 0.9300 . ?
C13 C14 1.434(8) . ?
C13 H13 0.9300 . ?
C14 C19 1.392(8) . ?
C14 C15 1.395(9) . ?
C15 C16 1.388(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.380(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.348(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.393(9) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.367(8) . ?
C22 C27 1.383(8) . ?
C23 C24 1.380(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.369(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.369(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.387(9) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.354(8) . ?
C28 C33 1.369(8) . ?
C29 C30 1.388(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.356(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.386(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.361(9) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.3900 . ?
C34 C39 1.3900 . ?
C34 C40 1.5697 . ?
C35 C36 1.3900 . ?
C35 H35 0.9300 . ?
C36 C37 1.3901 . ?
C36 H36 0.9301 . ?
C37 C38 1.3901 . ?
C37 H37 0.9300 . ?
C38 C39 1.3900 . ?
C38 H38 0.9297 . ?
C39 H39 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
O10 C41 1.51(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N3 168.85(18) . . ?
O1 Cu1 N5 94.97(15) . . ?
N3 Cu1 N5 80.09(17) . . ?
O1 Cu1 N1 104.67(15) . . ?
N3 Cu1 N1 79.93(17) . . ?
N5 Cu1 N1 160.02(17) . . ?
O1 Cu1 O6 93.47(16) . . ?
N3 Cu1 O6 96.18(17) . . ?
N5 Cu1 O6 86.49(18) . . ?
N1 Cu1 O6 95.82(17) . . ?
O7 Cl1 O9 109.9(3) . . ?
O7 Cl1 O8 111.6(3) . . ?
O9 Cl1 O8 108.8(3) . . ?
O7 Cl1 O6 109.8(3) . . ?
O9 Cl1 O6 109.1(3) . . ?
O8 Cl1 O6 107.6(3) . . ?
C12 O1 Cu1 125.8(3) . . ?
C18 O4 C21 118.1(7) . . ?
C19 O5 H5 109.5 . . ?
Cl1 O6 Cu1 123.2(3) . . ?
C13 N1 N2 117.2(4) . . ?
C13 N1 Cu1 132.6(4) . . ?
N2 N1 Cu1 109.6(3) . . ?
C1 N2 N1 115.6(4) . . ?
C1 N2 C22 120.2(4) . . ?
N1 N2 C22 119.6(4) . . ?
C1 N2 Cu1 73.1(3) . . ?
N1 N2 Cu1 43.1(2) . . ?
C22 N2 Cu1 159.6(4) . . ?
C5 N3 C1 121.8(4) . . ?
C5 N3 Cu1 118.7(3) . . ?
C1 N3 Cu1 119.4(3) . . ?
N5 N4 C5 114.3(4) . . ?
N5 N4 C28 121.6(4) . . ?
C5 N4 C28 121.6(4) . . ?
N5 N4 Cu1 39.9(2) . . ?
C5 N4 Cu1 74.3(3) . . ?
C28 N4 Cu1 156.8(4) . . ?
C6 N5 N4 121.8(4) . . ?
C6 N5 Cu1 124.8(3) . . ?
N4 N5 Cu1 113.4(3) . . ?
O3 N6 O2 124.1(6) . . ?
O3 N6 C9 117.0(6) . . ?
O2 N6 C9 118.9(6) . . ?
N3 C1 N2 114.5(4) . . ?
N3 C1 C2 119.2(5) . . ?
N2 C1 C2 126.3(5) . . ?
N3 C1 Cu1 35.8(2) . . ?
N2 C1 Cu1 78.8(3) . . ?
C2 C1 Cu1 154.9(4) . . ?
C3 C2 C1 118.6(5) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 122.6(5) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C5 C4 C3 116.6(6) . . ?
C5 C4 H4 121.7 . . ?
C3 C4 H4 121.7 . . ?
N3 C5 C4 121.2(5) . . ?
N3 C5 N4 113.3(4) . . ?
C4 C5 N4 125.4(5) . . ?
N3 C5 Cu1 36.5(2) . . ?
C4 C5 Cu1 157.4(4) . . ?
N4 C5 Cu1 77.0(3) . . ?
N5 C6 C7 123.4(5) . . ?
N5 C6 Cu1 33.7(2) . . ?
C7 C6 Cu1 89.7(3) . . ?
N5 C6 H6 118.3 . . ?
C7 C6 H6 118.3 . . ?
Cu1 C6 H6 152.0 . . ?
C8 C7 C6 116.5(5) . . ?
C8 C7 C12 118.9(5) . . ?
C6 C7 C12 124.6(5) . . ?
C9 C8 C7 119.0(5) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C10 C9 C8 123.3(5) . . ?
C10 C9 N6 118.8(5) . . ?
C8 C9 N6 117.9(6) . . ?
C11 C10 C9 118.1(5) . . ?
C11 C10 H10 121.0 . . ?
C9 C10 H10 121.0 . . ?
C10 C11 C12 122.8(6) . . ?
C10 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
O1 C12 C11 117.6(5) . . ?
O1 C12 C7 124.5(5) . . ?
C11 C12 C7 117.9(5) . . ?
O1 C12 Cu1 32.1(2) . . ?
C11 C12 Cu1 148.2(4) . . ?
C7 C12 Cu1 93.3(3) . . ?
N1 C13 C14 126.3(5) . . ?
N1 C13 H13 116.9 . . ?
C14 C13 H13 116.9 . . ?
C19 C14 C15 117.8(6) . . ?
C19 C14 C13 117.8(6) . . ?
C15 C14 C13 124.1(6) . . ?
C16 C15 C14 120.0(6) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.9(7) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C16 119.9(7) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 O4 126.9(7) . . ?
C17 C18 C19 120.3(7) . . ?
O4 C18 C19 112.9(7) . . ?
O5 C19 C14 118.6(6) . . ?
O5 C19 C18 120.2(6) . . ?
C14 C19 C18 121.1(7) . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 120.9(5) . . ?
C23 C22 N2 120.0(5) . . ?
C27 C22 N2 119.1(5) . . ?
C22 C23 C24 119.8(7) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 120.0(7) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 120.1(6) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 120.7(7) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C22 C27 C26 118.5(6) . . ?
C22 C27 H27 120.8 . . ?
C26 C27 H27 120.8 . . ?
C29 C28 C33 121.1(6) . . ?
C29 C28 N4 119.3(5) . . ?
C33 C28 N4 119.6(6) . . ?
C28 C29 C30 119.2(6) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C31 C30 C29 120.0(7) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.1(6) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 119.7(7) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C28 119.7(7) . . ?
C32 C33 H33 120.1 . . ?
C28 C33 H33 120.1 . . ?
C35 C34 C39 120.0 . . ?
C35 C34 C40 122.4 . . ?
C39 C34 C40 117.1 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C34 120.0 . . ?
C38 C39 H39 120.0 . . ?
C34 C39 H39 120.0 . . ?
C34 C40 H40A 109.5 . . ?
C34 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C34 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Cu1 O1 C12 -78.6(10) . . . . ?
N5 Cu1 O1 C12 -15.5(4) . . . . ?
N1 Cu1 O1 C12 168.2(4) . . . . ?
O6 Cu1 O1 C12 71.2(4) . . . . ?
O7 Cl1 O6 Cu1 -168.3(3) . . . . ?
O9 Cl1 O6 Cu1 71.2(4) . . . . ?
O8 Cl1 O6 Cu1 -46.7(4) . . . . ?
C13 N1 N2 C1 -176.9(5) . . . . ?
Cu1 N1 N2 C1 10.1(5) . . . . ?
C13 N1 N2 C22 -21.1(7) . . . . ?
Cu1 N1 N2 C22 166.0(4) . . . . ?
C13 N1 N2 Cu1 172.9(6) . . . . ?
O1 Cu1 N3 C5 69.1(10) . . . . ?
N5 Cu1 N3 C5 4.6(4) . . . . ?
N1 Cu1 N3 C5 -175.5(4) . . . . ?
O6 Cu1 N3 C5 -80.7(4) . . . . ?
O1 Cu1 N3 C1 -114.7(8) . . . . ?
N5 Cu1 N3 C1 -179.1(4) . . . . ?
N1 Cu1 N3 C1 0.7(4) . . . . ?
O6 Cu1 N3 C1 95.5(4) . . . . ?
C5 N4 N5 C6 179.6(5) . . . . ?
C28 N4 N5 C6 17.5(8) . . . . ?
Cu1 N4 N5 C6 178.6(7) . . . . ?
C5 N4 N5 Cu1 1.0(6) . . . . ?
C28 N4 N5 Cu1 -161.1(4) . . . . ?
C5 N3 C1 N2 -179.1(5) . . . . ?
Cu1 N3 C1 N2 4.8(6) . . . . ?
C5 N3 C1 C2 -0.8(8) . . . . ?
Cu1 N3 C1 C2 -176.9(4) . . . . ?
C5 N3 C1 Cu1 176.1(7) . . . . ?
N1 N2 C1 N3 -10.1(7) . . . . ?
C22 N2 C1 N3 -165.8(5) . . . . ?
Cu1 N2 C1 N3 -2.9(4) . . . . ?
N1 N2 C1 C2 171.8(5) . . . . ?
C22 N2 C1 C2 16.1(9) . . . . ?
Cu1 N2 C1 C2 179.0(6) . . . . ?
N1 N2 C1 Cu1 -7.2(4) . . . . ?
C22 N2 C1 Cu1 -162.9(5) . . . . ?
N3 C1 C2 C3 1.2(9) . . . . ?
N2 C1 C2 C3 179.3(6) . . . . ?
Cu1 C1 C2 C3 -3.0(14) . . . . ?
C1 C2 C3 C4 -0.3(10) . . . . ?
C2 C3 C4 C5 -1.0(10) . . . . ?
C1 N3 C5 C4 -0.6(8) . . . . ?
Cu1 N3 C5 C4 175.6(4) . . . . ?
C1 N3 C5 N4 178.5(5) . . . . ?
Cu1 N3 C5 N4 -5.4(6) . . . . ?
C1 N3 C5 Cu1 -176.1(7) . . . . ?
C3 C4 C5 N3 1.5(9) . . . . ?
C3 C4 C5 N4 -177.5(6) . . . . ?
C3 C4 C5 Cu1 8.4(15) . . . . ?
N5 N4 C5 N3 2.6(7) . . . . ?
C28 N4 C5 N3 164.7(5) . . . . ?
Cu1 N4 C5 N3 3.3(4) . . . . ?
N5 N4 C5 C4 -178.4(5) . . . . ?
C28 N4 C5 C4 -16.2(9) . . . . ?
Cu1 N4 C5 C4 -177.7(6) . . . . ?
N5 N4 C5 Cu1 -0.7(4) . . . . ?
C28 N4 C5 Cu1 161.5(5) . . . . ?
N4 N5 C6 C7 -179.6(5) . . . . ?
Cu1 N5 C6 C7 -1.1(8) . . . . ?
N4 N5 C6 Cu1 -178.5(7) . . . . ?
N5 C6 C7 C8 174.4(5) . . . . ?
Cu1 C6 C7 C8 173.7(4) . . . . ?
N5 C6 C7 C12 -3.5(9) . . . . ?
Cu1 C6 C7 C12 -4.1(5) . . . . ?
C6 C7 C8 C9 -178.9(5) . . . . ?
C12 C7 C8 C9 -0.9(8) . . . . ?
C7 C8 C9 C10 1.2(9) . . . . ?
C7 C8 C9 N6 179.2(5) . . . . ?
O3 N6 C9 C10 -7.0(9) . . . . ?
O2 N6 C9 C10 170.7(6) . . . . ?
O3 N6 C9 C8 174.9(6) . . . . ?
O2 N6 C9 C8 -7.4(9) . . . . ?
C8 C9 C10 C11 -0.4(10) . . . . ?
N6 C9 C10 C11 -178.4(6) . . . . ?
C9 C10 C11 C12 -0.6(10) . . . . ?
Cu1 O1 C12 C11 -166.2(4) . . . . ?
Cu1 O1 C12 C7 15.6(8) . . . . ?
C10 C11 C12 O1 -177.6(6) . . . . ?
C10 C11 C12 C7 0.8(9) . . . . ?
C10 C11 C12 Cu1 168.6(5) . . . . ?
C8 C7 C12 O1 178.2(5) . . . . ?
C6 C7 C12 O1 -4.0(9) . . . . ?
C8 C7 C12 C11 0.0(8) . . . . ?
C6 C7 C12 C11 177.8(5) . . . . ?
C8 C7 C12 Cu1 -173.6(4) . . . . ?
C6 C7 C12 Cu1 4.2(6) . . . . ?
N2 N1 C13 C14 171.4(5) . . . . ?
Cu1 N1 C13 C14 -17.7(9) . . . . ?
N1 C13 C14 C19 154.8(6) . . . . ?
N1 C13 C14 C15 -31.5(10) . . . . ?
C19 C14 C15 C16 -1.4(9) . . . . ?
C13 C14 C15 C16 -175.1(6) . . . . ?
C14 C15 C16 C17 0.0(11) . . . . ?
C15 C16 C17 C18 0.7(11) . . . . ?
C16 C17 C18 O4 -179.6(6) . . . . ?
C16 C17 C18 C19 -0.1(11) . . . . ?
C21 O4 C18 C17 -3.4(11) . . . . ?
C21 O4 C18 C19 177.0(7) . . . . ?
C15 C14 C19 O5 -178.0(6) . . . . ?
C13 C14 C19 O5 -3.8(9) . . . . ?
C15 C14 C19 C18 2.1(9) . . . . ?
C13 C14 C19 C18 176.2(6) . . . . ?
C17 C18 C19 O5 178.7(7) . . . . ?
O4 C18 C19 O5 -1.7(9) . . . . ?
C17 C18 C19 C14 -1.4(10) . . . . ?
O4 C18 C19 C14 178.3(6) . . . . ?
C1 N2 C22 C23 -107.7(7) . . . . ?
N1 N2 C22 C23 97.5(7) . . . . ?
Cu1 N2 C22 C23 125.8(9) . . . . ?
C1 N2 C22 C27 73.2(7) . . . . ?
N1 N2 C22 C27 -81.5(7) . . . . ?
Cu1 N2 C22 C27 -53.2(12) . . . . ?
C27 C22 C23 C24 0.0(10) . . . . ?
N2 C22 C23 C24 -179.1(6) . . . . ?
C22 C23 C24 C25 0.8(12) . . . . ?
C23 C24 C25 C26 -1.1(13) . . . . ?
C24 C25 C26 C27 0.7(14) . . . . ?
C23 C22 C27 C26 -0.4(10) . . . . ?
N2 C22 C27 C26 178.7(7) . . . . ?
C25 C26 C27 C22 0.0(12) . . . . ?
N5 N4 C28 C29 80.5(7) . . . . ?
C5 N4 C28 C29 -80.3(7) . . . . ?
Cu1 N4 C28 C29 48.7(11) . . . . ?
N5 N4 C28 C33 -99.7(7) . . . . ?
C5 N4 C28 C33 99.5(7) . . . . ?
Cu1 N4 C28 C33 -131.5(8) . . . . ?
C33 C28 C29 C30 -1.3(10) . . . . ?
N4 C28 C29 C30 178.5(6) . . . . ?
C28 C29 C30 C31 -1.9(11) . . . . ?
C29 C30 C31 C32 3.0(11) . . . . ?
C30 C31 C32 C33 -0.9(11) . . . . ?
C31 C32 C33 C28 -2.2(11) . . . . ?
C29 C28 C33 C32 3.4(10) . . . . ?
N4 C28 C33 C32 -176.4(6) . . . . ?
C39 C34 C35 C36 0.0 . . . . ?
C40 C34 C35 C36 171.5 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C38 C39 C34 0.0 . . . . ?
C35 C34 C39 C38 0.0 . . . . ?
C40 C34 C39 C38 -172.0 . . . . ?

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
O5 H5 O4 0.82 2.14 2.607(7) 116.3 . yes

_refine_diff_density_max         0.700
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.107

