# 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 2016

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1063592'
_audit_update_record             
;
2016-01-14 deposited with the CCDC.
2016-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H28 Cl2 Cu2 N6 O2'
_chemical_formula_weight         798.64

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   21.798(3)
_cell_length_b                   9.7924(9)
_cell_length_c                   17.180(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.803(18)
_cell_angle_gamma                90.00
_cell_volume                     3404.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9475
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      30.00

_exptl_crystal_description       hexagonal
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1624
_exptl_absorpt_coefficient_mu    1.451
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'

_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_T_max  1.000



_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         n/a
_diffrn_measurement_device_type  'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a

_diffrn_reflns_number            9475
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         30.00
_reflns_number_total             4801
_reflns_number_gt                3459
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL, PLATON, WINGX (Ferrugia, 2012)'


_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0938P)²+0.0000P] 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         4401
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0619
_refine_ls_wR_factor_ref         0.1635
_refine_ls_wR_factor_gt          0.1515
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.50727(4) 0.56091(7) 0.40762(6) 0.0261(2) Uani 1 1 d . . .
Cu1 Cu 0.430058(16) 0.43230(3) 0.43250(3) 0.02354(15) Uani 1 1 d . . .
C12 C 0.51870(14) 0.2055(3) 0.4168(3) 0.0310(8) Uani 1 1 d . . .
H12 H 0.5523 0.2697 0.4282 0.037 Uiso 1 1 calc R . .
C13 C 0.53199(17) 0.0719(3) 0.4028(3) 0.0366(9) Uani 1 1 d . . .
H13 H 0.5737 0.0464 0.4050 0.044 Uiso 1 1 calc R . .
C14 C 0.48140(17) -0.0237(3) 0.3853(3) 0.0361(9) Uani 1 1 d . . .
H14 H 0.4887 -0.1142 0.3748 0.043 Uiso 1 1 calc R . .
C15 C 0.42017(16) 0.0173(3) 0.3835(2) 0.0289(8) Uani 1 1 d . . .
H15 H 0.3861 -0.0456 0.3731 0.035 Uiso 1 1 calc R . .
C16 C 0.41040(14) 0.1544(3) 0.3977(2) 0.0240(7) Uani 1 1 d . . .
C19 C 0.29399(13) 0.4009(3) 0.3937(2) 0.0208(6) Uani 1 1 d . . .
C20 C 0.30829(14) 0.5455(3) 0.4051(2) 0.0213(7) Uani 1 1 d . . .
C31 C 0.22822(13) 0.3346(3) 0.3659(2) 0.0189(6) Uani 1 1 d . . .
C32 C 0.20247(14) 0.2807(3) 0.2857(2) 0.0240(7) Uani 1 1 d . . .
H32 H 0.2275 0.2820 0.2522 0.029 Uiso 1 1 calc R . .
C33 C 0.13910(15) 0.2244(3) 0.2550(2) 0.0272(7) Uani 1 1 d . . .
H33 H 0.1215 0.1897 0.2008 0.033 Uiso 1 1 calc R . .
C34 C 0.10268(14) 0.2207(3) 0.3062(2) 0.0266(7) Uani 1 1 d . . .
H34 H 0.0604 0.1837 0.2861 0.032 Uiso 1 1 calc R . .
C35 C 0.12877(14) 0.2716(3) 0.3866(2) 0.0267(7) Uani 1 1 d . . .
H35 H 0.1041 0.2679 0.4205 0.032 Uiso 1 1 calc R . .
C36 C 0.19173(14) 0.3284(3) 0.4175(2) 0.0232(7) Uani 1 1 d . . .
H36 H 0.2093 0.3619 0.4720 0.028 Uiso 1 1 calc R . .
C41 C 0.25780(14) 0.6543(3) 0.3875(2) 0.0223(6) Uani 1 1 d . . .
C42 C 0.19185(15) 0.6361(3) 0.3351(2) 0.0281(8) Uani 1 1 d . . .
H42 H 0.1773 0.5503 0.3126 0.034 Uiso 1 1 calc R . .
C43 C 0.14762(17) 0.7445(3) 0.3162(3) 0.0347(9) Uani 1 1 d . . .
H43 H 0.1037 0.7309 0.2817 0.042 Uiso 1 1 calc R . .
C44 C 0.1692(2) 0.8735(3) 0.3490(3) 0.0411(10) Uani 1 1 d . . .
H44 H 0.1397 0.9461 0.3378 0.049 Uiso 1 1 calc R . .
C45 C 0.2350(2) 0.8926(3) 0.3983(3) 0.0424(10) Uani 1 1 d . . .
H45 H 0.2500 0.9796 0.4179 0.051 Uiso 1 1 calc R . .
C46 C 0.27885(17) 0.7843(3) 0.4189(2) 0.0312(8) Uani 1 1 d . . .
H46 H 0.3226 0.7983 0.4539 0.037 Uiso 1 1 calc R . .
N11 N 0.46018(12) 0.2465(2) 0.4148(2) 0.0257(6) Uani 1 1 d . . .
N17 N 0.34792(12) 0.1980(2) 0.39206(19) 0.0246(6) Uani 1 1 d . . .
N18 N 0.34852(11) 0.3298(2) 0.40333(18) 0.0224(6) Uani 1 1 d . . .
O21 O 0.36843(10) 0.5842(2) 0.43060(17) 0.0263(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
Cl1 Cu1 2.2662(8) . ?
Cl1 Cu1 2.5746(12) 5_666 ?
Cu1 N18 1.938(2) . ?
Cu1 N11 1.996(3) . ?
Cu1 O21 1.996(2) . ?
Cu1 Cl1 2.5746(12) 5_666 ?
C12 N11 1.325(4) . ?
C12 C13 1.381(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.391(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.395(4) . ?
C15 H15 0.9300 . ?
C16 N11 1.356(4) . ?
C16 N17 1.396(4) . ?
C19 N18 1.334(3) . ?
C19 C20 1.448(4) . ?
C19 C31 1.482(4) . ?
C20 O21 1.275(3) . ?
C20 C41 1.480(4) . ?
C31 C32 1.384(5) . ?
C31 C36 1.396(4) . ?
C32 C33 1.396(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.387(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.377(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.391(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C41 C46 1.392(4) . ?
C41 C42 1.396(4) . ?
C42 C43 1.389(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.392(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.380(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.383(5) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
N17 N18 1.304(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
Cu1 Cl1 Cu1 87.14(3) . 5_666 ?
N18 Cu1 N11 79.07(10) . . ?
N18 Cu1 O21 80.48(9) . . ?
N11 Cu1 O21 159.11(9) . . ?
N18 Cu1 Cl1 155.94(9) . . ?
N11 Cu1 Cl1 99.71(8) . . ?
O21 Cu1 Cl1 97.20(6) . . ?
N18 Cu1 Cl1 111.19(9) . 5_666 ?
N11 Cu1 Cl1 96.41(9) . 5_666 ?
O21 Cu1 Cl1 94.90(8) . 5_666 ?
Cl1 Cu1 Cl1 92.86(3) . 5_666 ?
N11 C12 C13 123.0(3) . . ?
N11 C12 H12 118.5 . . ?
C13 C12 H12 118.5 . . ?
C12 C13 C14 118.3(3) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
C15 C14 C13 119.4(3) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 118.9(3) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
N11 C16 N17 119.5(2) . . ?
N11 C16 C15 121.1(3) . . ?
N17 C16 C15 119.4(3) . . ?
N18 C19 C20 110.9(2) . . ?
N18 C19 C31 121.5(2) . . ?
C20 C19 C31 127.3(2) . . ?
O21 C20 C19 118.6(2) . . ?
O21 C20 C41 116.6(2) . . ?
C19 C20 C41 124.7(3) . . ?
C32 C31 C36 120.0(3) . . ?
C32 C31 C19 118.3(3) . . ?
C36 C31 C19 121.7(3) . . ?
C31 C32 C33 120.4(3) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 119.3(3) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C35 C34 C33 120.4(3) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 120.6(3) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C31 119.3(3) . . ?
C35 C36 H36 120.4 . . ?
C31 C36 H36 120.4 . . ?
C46 C41 C42 118.6(3) . . ?
C46 C41 C20 117.8(3) . . ?
C42 C41 C20 123.3(3) . . ?
C43 C42 C41 120.8(3) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C43 C44 119.8(3) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C45 C44 C43 119.3(3) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C44 C45 C46 121.0(3) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C45 C46 C41 120.3(3) . . ?
C45 C46 H46 119.8 . . ?
C41 C46 H46 119.8 . . ?
C12 N11 C16 119.3(3) . . ?
C12 N11 Cu1 129.8(2) . . ?
C16 N11 Cu1 110.93(19) . . ?
N18 N17 C16 109.7(2) . . ?
N17 N18 C19 122.6(2) . . ?
N17 N18 Cu1 120.56(18) . . ?
C19 N18 Cu1 116.85(18) . . ?
C20 O21 Cu1 112.58(18) . . ?

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         1.460
_refine_diff_density_min         -1.556
_refine_diff_density_rms         0.137
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1063593'
_audit_update_record             
;
2016-01-14 deposited with the CCDC.
2016-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H28 Cl2 Cu2 N6 O2'
_chemical_formula_weight         798.64

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.1801(6)
_cell_length_b                   10.2796(7)
_cell_length_c                   12.3788(8)
_cell_angle_alpha                99.208(6)
_cell_angle_beta                 95.428(6)
_cell_angle_gamma                108.174(7)
_cell_volume                     846.66(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6030
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      29.99

_exptl_crystal_description       rectangular
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             406
_exptl_absorpt_coefficient_mu    1.459
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         n/a
_diffrn_measurement_device_type  'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_decay_%        n/a
_diffrn_reflns_number            6030
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         29.99
_reflns_number_total             4734
_reflns_number_gt                4115
_reflns_threshold_expression     >2sigma(I)


_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material  'SHELXL, PLATON, WINGX (Ferrugia, 2012)'



_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0405P)²+0.2894P] 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         4734
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0899
_refine_ls_wR_factor_gt          0.0858
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.96362(3) 0.39987(3) 0.377900(18) 0.01821(8) Uani 1 1 d . . .
Cl1 Cl 1.15982(7) 0.40117(5) 0.53040(4) 0.02106(11) Uani 1 1 d . . .
N11 N 1.1595(2) 0.51841(18) 0.30080(13) 0.0202(3) Uani 1 1 d . . .
C12 C 1.3507(3) 0.5952(2) 0.33833(18) 0.0256(4) Uani 1 1 d . . .
H12 H 1.4097 0.5875 0.4061 0.031 Uiso 1 1 calc R . .
C13 C 1.4614(3) 0.6853(2) 0.27860(19) 0.0297(5) Uani 1 1 d . . .
H13 H 1.5939 0.7367 0.3054 0.036 Uiso 1 1 calc R . .
C14 C 1.3730(3) 0.6983(2) 0.17810(18) 0.0259(4) Uani 1 1 d . . .
H14 H 1.4449 0.7600 0.1377 0.031 Uiso 1 1 calc R . .
C15 C 1.1776(3) 0.6190(2) 0.13869(17) 0.0222(4) Uani 1 1 d . . .
H15 H 1.1164 0.6255 0.0711 0.027 Uiso 1 1 calc R . .
C16 C 1.0735(3) 0.5292(2) 0.20189(16) 0.0183(4) Uani 1 1 d . . .
N17 N 0.8759(2) 0.44595(18) 0.16189(13) 0.0191(3) Uani 1 1 d . . .
N18 N 0.8025(2) 0.37512(17) 0.23489(13) 0.0167(3) Uani 1 1 d . . .
C19 C 0.6189(3) 0.2835(2) 0.22019(15) 0.0174(4) Uani 1 1 d . . .
C20 C 0.5841(3) 0.2209(2) 0.31553(15) 0.0178(4) Uani 1 1 d . . .
O21 O 0.7242(2) 0.24718(15) 0.39484(11) 0.0219(3) Uani 1 1 d . . .
C41 C 0.3885(3) 0.1249(2) 0.32724(15) 0.0186(4) Uani 1 1 d . . .
C42 C 0.2121(3) 0.1504(2) 0.29824(17) 0.0238(4) Uani 1 1 d . . .
H42 H 0.2133 0.2252 0.2645 0.029 Uiso 1 1 calc R . .
C43 C 0.0356(3) 0.0633(2) 0.32016(18) 0.0286(5) Uani 1 1 d . . .
H43 H -0.0816 0.0813 0.3028 0.034 Uiso 1 1 calc R . .
C44 C 0.0322(3) -0.0504(3) 0.36770(18) 0.0310(5) Uani 1 1 d . . .
H44 H -0.0872 -0.1082 0.3822 0.037 Uiso 1 1 calc R . .
C45 C 0.2053(3) -0.0783(2) 0.39357(19) 0.0320(5) Uani 1 1 d . . .
H45 H 0.2022 -0.1565 0.4232 0.038 Uiso 1 1 calc R . .
C46 C 0.3832(3) 0.0105(2) 0.37522(18) 0.0269(4) Uani 1 1 d . . .
H46 H 0.5004 -0.0063 0.3951 0.032 Uiso 1 1 calc R . .
C31 C 0.4725(3) 0.2506(2) 0.11910(15) 0.0173(4) Uani 1 1 d . . .
C32 C 0.3790(3) 0.1127(2) 0.06300(16) 0.0215(4) Uani 1 1 d . . .
H32 H 0.4145 0.0411 0.0867 0.026 Uiso 1 1 calc R . .
C33 C 0.4193(3) 0.3567(2) 0.08112(17) 0.0216(4) Uani 1 1 d . . .
H33 H 0.4830 0.4493 0.1168 0.026 Uiso 1 1 calc R . .
C34 C 0.2721(3) 0.3252(2) -0.00946(17) 0.0251(4) Uani 1 1 d . . .
H34 H 0.2368 0.3965 -0.0339 0.030 Uiso 1 1 calc R . .
C35 C 0.1774(3) 0.1873(2) -0.06359(17) 0.0265(4) Uani 1 1 d . . .
H35 H 0.0769 0.1661 -0.1234 0.032 Uiso 1 1 calc R . .
C36 C 0.2326(3) 0.0819(2) -0.02853(17) 0.0253(4) Uani 1 1 d . . .
H36 H 0.1718 -0.0101 -0.0662 0.030 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N18 1.9548(15) . ?
Cu1 N11 1.9826(17) . ?
Cu1 O21 1.9882(14) . ?
Cu1 Cl1 2.2418(5) . ?
Cu1 Cl1 2.6143(6) 2_766 ?
Cl1 Cu1 2.6143(6) 2_766 ?
N11 C12 1.345(2) . ?
N11 C16 1.355(2) . ?
C12 C13 1.381(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.388(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.379(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.391(3) . ?
C15 H15 0.9300 . ?
C16 N17 1.402(2) . ?
N17 N18 1.298(2) . ?
N18 C19 1.336(2) . ?
C19 C20 1.438(3) . ?
C19 C31 1.476(3) . ?
C20 O21 1.268(2) . ?
C20 C41 1.479(3) . ?
C41 C46 1.391(3) . ?
C41 C42 1.397(3) . ?
C42 C43 1.384(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.385(3) . ?
C43 H43 0.9300 . ?
C44 C45 1.381(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.382(3) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C31 C32 1.395(3) . ?
C31 C33 1.395(3) . ?
C32 C36 1.393(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.388(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.389(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.381(3) . ?
C35 H35 0.9300 . ?
C36 H36 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
N18 Cu1 N11 78.97(7) . . ?
N18 Cu1 O21 80.93(6) . . ?
N11 Cu1 O21 157.90(6) . . ?
N18 Cu1 Cl1 171.57(5) . . ?
N11 Cu1 Cl1 100.84(5) . . ?
O21 Cu1 Cl1 97.70(4) . . ?
N18 Cu1 Cl1 92.65(5) . 2_766 ?
N11 Cu1 Cl1 95.96(5) . 2_766 ?
O21 Cu1 Cl1 94.05(5) . 2_766 ?
Cl1 Cu1 Cl1 95.745(18) . 2_766 ?
Cu1 Cl1 Cu1 84.255(18) . 2_766 ?
C12 N11 C16 119.28(18) . . ?
C12 N11 Cu1 128.86(14) . . ?
C16 N11 Cu1 111.50(12) . . ?
N11 C12 C13 121.6(2) . . ?
N11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C12 C13 C14 119.31(19) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C15 C14 C13 119.4(2) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 118.82(19) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
N11 C16 C15 121.59(17) . . ?
N11 C16 N17 118.96(17) . . ?
C15 C16 N17 119.45(17) . . ?
N18 N17 C16 110.01(15) . . ?
N17 N18 C19 124.42(16) . . ?
N17 N18 Cu1 119.99(12) . . ?
C19 N18 Cu1 115.59(13) . . ?
N18 C19 C20 110.87(16) . . ?
N18 C19 C31 124.34(17) . . ?
C20 C19 C31 124.79(17) . . ?
O21 C20 C19 120.22(17) . . ?
O21 C20 C41 116.74(17) . . ?
C19 C20 C41 123.04(16) . . ?
C20 O21 Cu1 111.72(12) . . ?
C46 C41 C42 119.47(19) . . ?
C46 C41 C20 118.25(17) . . ?
C42 C41 C20 122.16(18) . . ?
C43 C42 C41 119.4(2) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C44 C43 C42 120.6(2) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C45 C44 C43 120.2(2) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 119.6(2) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C45 C46 C41 120.7(2) . . ?
C45 C46 H46 119.7 . . ?
C41 C46 H46 119.7 . . ?
C32 C31 C33 119.04(17) . . ?
C32 C31 C19 120.62(17) . . ?
C33 C31 C19 120.28(17) . . ?
C36 C32 C31 120.18(19) . . ?
C36 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C31 120.48(19) . . ?
C34 C33 H33 119.8 . . ?
C31 C33 H33 119.8 . . ?
C35 C34 C33 120.1(2) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C36 C35 C34 119.92(18) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C32 120.28(19) . . ?
C35 C36 H36 119.9 . . ?
C32 C36 H36 119.9 . . ?

_diffrn_measured_fraction_theta_max 0.959
_diffrn_reflns_theta_full        29.99
_diffrn_measured_fraction_theta_full 0.959
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.077
