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

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

data_Cu2-90K
_database_code_depnum_ccdc_archive 'CCDC 1585174'
loop_
_audit_author_name
_audit_author_address
'shi shixingxing' 'Guangxi normol University'
_audit_update_record             
;
2019-05-05 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;
_audit_creation_date             2017-07-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C18 H18 Cl2 Cu2 N4 O2'
_chemical_formula_sum            'C18 H18 Cl2 Cu2 N4 O2'
_chemical_formula_weight         520.34
_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                   5.9728(2)
_cell_length_b                   8.7306(5)
_cell_length_c                   9.9516(5)
_cell_angle_alpha                64.636(5)
_cell_angle_beta                 77.246(4)
_cell_angle_gamma                84.317(4)
_cell_volume                     457.34(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5031
_cell_measurement_temperature    90.15
_cell_measurement_theta_max      29.4450
_cell_measurement_theta_min      3.9640
_shelx_estimated_absorpt_T_max   0.879
_shelx_estimated_absorpt_T_min   0.403
_exptl_absorpt_coefficient_mu    2.641
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             262
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7873
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.977
_diffrn_reflns_theta_min         3.497
_diffrn_ambient_temperature      90.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '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                1712
_reflns_number_total             1800
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.943
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1800
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0292
_refine_ls_restrained_S_all      1.047
_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)+(0.0280P)²+0.9216P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0706
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Restrained distances
 C4-H4
 0.95 with sigma of 0.02
 C7-H7
 0.95 with sigma of 0.02
2.a Fitted hexagon refined as free rotating group:
 C7(C8,C3,C4,C5,C6)
;
_atom_sites_solution_hydrogens   difmap
_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 1.13534(5) 0.04374(4) 0.59203(3) 0.00923(12) Uani 1 1 d . . . . .
Cl1 Cl 1.16259(11) 0.26216(8) 0.64483(7) 0.01349(16) Uani 1 1 d . . . . .
O1 O 1.0864(3) -0.1348(2) 0.5351(2) 0.0129(4) Uani 1 1 d . . . . .
N1 N 1.3674(4) -0.1169(3) 0.6867(2) 0.0106(4) Uani 1 1 d . . . . .
N2 N 1.5266(4) -0.3727(3) 0.7433(2) 0.0106(4) Uani 1 1 d . . . . .
C1 C 1.2239(4) -0.2815(3) 0.5769(3) 0.0120(5) Uani 1 1 d . . . . .
H1A H 1.321(5) -0.293(4) 0.488(3) 0.012(7) Uiso 1 1 d . . . . .
H1B H 1.132(5) -0.385(4) 0.635(4) 0.018(8) Uiso 1 1 d . . . . .
C2 C 1.3746(4) -0.2601(3) 0.6700(3) 0.0099(5) Uani 1 1 d . . . . .
H5 H 1.809(5) 0.002(4) 0.941(4) 0.023(9) Uiso 1 1 d . . . . .
H6 H 1.982(5) -0.278(4) 1.008(4) 0.019(8) Uiso 1 1 d . . . . .
C7 C 1.7941(3) -0.34738(16) 0.8973(2) 0.0149(6) Uani 1 1 d D . . . .
C8 C 1.6248(3) -0.29613(18) 0.81062(19) 0.0106(5) Uani 1 1 d G . . . .
C3 C 1.5269(2) -0.13573(19) 0.77464(18) 0.0098(5) Uani 1 1 d G . . . .
C4 C 1.5982(3) -0.02659(15) 0.8254(2) 0.0118(5) Uani 1 1 d DG . . . .
C5 C 1.7675(3) -0.07784(18) 0.9121(2) 0.0141(5) Uani 1 1 d G . . . .
C6 C 1.8655(3) -0.2382(2) 0.94807(19) 0.0157(6) Uani 1 1 d G . . . .
C9 C 1.5885(5) -0.5384(3) 0.7429(3) 0.0136(5) Uani 1 1 d . . . . .
H9A H 1.737(6) -0.535(4) 0.679(4) 0.021(8) Uiso 1 1 d . . . . .
H9B H 1.472(6) -0.569(4) 0.704(4) 0.031(9) Uiso 1 1 d . . . . .
H9C H 1.589(6) -0.620(4) 0.846(4) 0.027(9) Uiso 1 1 d . . . . .
H4 H 1.531(5) 0.078(3) 0.801(3) 0.017(8) Uiso 1 1 d D . . . .
H7 H 1.859(5) -0.452(3) 0.924(3) 0.016(8) Uiso 1 1 d 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 Cu1 3.0500(6) 2_756 ?
Cu1 Cl1 2.2129(7) . ?
Cu1 O1 1.9125(18) 2_756 ?
Cu1 O1 1.9374(18) . ?
Cu1 N1 1.958(2) . ?
O1 Cu1 1.9124(18) 2_756 ?
O1 C1 1.405(3) . ?
N1 C2 1.326(3) . ?
N1 C3 1.383(2) . ?
N2 C2 1.351(3) . ?
N2 C8 1.369(2) . ?
N2 C9 1.460(3) . ?
C1 H1A 0.98(3) . ?
C1 H1B 0.98(3) . ?
C1 C2 1.501(4) . ?
C7 C8 1.3900 . ?
C7 C6 1.3900 . ?
C7 H7 0.905(17) . ?
C8 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C4 H4 0.911(17) . ?
C5 H5 0.93(3) . ?
C5 C6 1.3900 . ?
C6 H6 0.96(3) . ?
C9 H9A 0.97(3) . ?
C9 H9B 0.97(4) . ?
C9 H9C 0.97(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cu1 Cu1 136.81(2) . 2_756 ?
O1 Cu1 Cu1 37.32(5) . 2_756 ?
O1 Cu1 Cu1 37.89(5) 2_756 2_756 ?
O1 Cu1 Cl1 98.93(6) 2_756 . ?
O1 Cu1 Cl1 174.11(5) . . ?
O1 Cu1 O1 75.21(8) 2_756 . ?
O1 Cu1 N1 81.67(8) . . ?
O1 Cu1 N1 156.39(9) 2_756 . ?
N1 Cu1 Cu1 118.85(7) . 2_756 ?
N1 Cu1 Cl1 104.22(7) . . ?
Cu1 O1 Cu1 104.79(8) 2_756 . ?
C1 O1 Cu1 119.39(15) . . ?
C1 O1 Cu1 135.41(16) . 2_756 ?
C2 N1 Cu1 113.39(17) . . ?
C2 N1 C3 105.87(19) . . ?
C3 N1 Cu1 140.66(15) . . ?
C2 N2 C8 106.45(19) . . ?
C2 N2 C9 127.4(2) . . ?
C8 N2 C9 126.0(2) . . ?
O1 C1 H1A 111.9(17) . . ?
O1 C1 H1B 112.1(18) . . ?
O1 C1 C2 105.4(2) . . ?
H1A C1 H1B 107(2) . . ?
C2 C1 H1A 109.1(17) . . ?
C2 C1 H1B 110.9(18) . . ?
N1 C2 N2 112.4(2) . . ?
N1 C2 C1 120.0(2) . . ?
N2 C2 C1 127.6(2) . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 122(2) . . ?
C6 C7 H7 118(2) . . ?
N2 C8 C7 132.82(13) . . ?
N2 C8 C3 107.16(13) . . ?
C7 C8 C3 120.0 . . ?
N1 C3 C8 108.12(13) . . ?
N1 C3 C4 131.88(13) . . ?
C4 C3 C8 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 118(2) . . ?
C5 C4 H4 122(2) . . ?
C4 C5 H5 116(2) . . ?
C6 C5 H5 124(2) . . ?
C6 C5 C4 120.0 . . ?
C7 C6 H6 117.7(19) . . ?
C5 C6 H6 122.3(19) . . ?
C5 C6 C7 120.0 . . ?
N2 C9 H9A 110.9(18) . . ?
N2 C9 H9B 108(2) . . ?
N2 C9 H9C 109(2) . . ?
H9A C9 H9B 110(3) . . ?
H9A C9 H9C 111(3) . . ?
H9B C9 H9C 110(3) . . ?

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 C1 C2 174.71(17) 2_756 . . . ?
Cu1 O1 C1 C2 3.4(3) . . . . ?
Cu1 N1 C2 N2 -176.52(16) . . . . ?
Cu1 N1 C2 C1 3.7(3) . . . . ?
Cu1 N1 C3 C8 175.30(19) . . . . ?
Cu1 N1 C3 C4 -5.6(3) . . . . ?
O1 C1 C2 N1 -4.6(3) . . . . ?
O1 C1 C2 N2 175.7(2) . . . . ?
N1 C3 C4 C5 -179.0(2) . . . . ?
N2 C8 C3 N1 0.65(17) . . . . ?
N2 C8 C3 C4 -178.55(16) . . . . ?
C2 N1 C3 C8 -0.9(2) . . . . ?
C2 N1 C3 C4 178.15(16) . . . . ?
C2 N2 C8 C7 -178.42(16) . . . . ?
C2 N2 C8 C3 -0.1(2) . . . . ?
C7 C8 C3 N1 179.20(16) . . . . ?
C7 C8 C3 C4 0.0 . . . . ?
C8 N2 C2 N1 -0.5(3) . . . . ?
C8 N2 C2 C1 179.2(2) . . . . ?
C8 C7 C6 C5 0.0 . . . . ?
C8 C3 C4 C5 0.0 . . . . ?
C3 N1 C2 N2 0.9(3) . . . . ?
C3 N1 C2 C1 -178.9(2) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C6 C7 C8 N2 178.1(2) . . . . ?
C6 C7 C8 C3 0.0 . . . . ?
C9 N2 C2 N1 -176.3(2) . . . . ?
C9 N2 C2 C1 3.4(4) . . . . ?
C9 N2 C8 C7 -2.5(3) . . . . ?
C9 N2 C8 C3 175.8(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'



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

data_Cu2-296K
_database_code_depnum_ccdc_archive 'CCDC 1585175'
loop_
_audit_author_name
_audit_author_address
'shi shixingxing' 'Guangxi normol University'
_audit_update_record             
;
2019-05-05 deposited with the CCDC.	2019-08-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H18 Cl2 Cu2 N4 O2'
_chemical_formula_sum            'C18 H18 Cl2 Cu2 N4 O2'
_chemical_formula_weight         520.34

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'

_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                   5.921(3)
_cell_length_b                   8.783(5)
_cell_length_c                   10.143(6)
_cell_angle_alpha                65.742(8)
_cell_angle_beta                 77.911(9)
_cell_angle_gamma                84.205(8)
_cell_volume                     470.2(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2290
_cell_measurement_theta_min      2.4945
_cell_measurement_theta_max      25.514

_exptl_crystal_description       strip
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_F_000             262
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          1.000
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.569
_shelx_estimated_absorpt_T_min   0.183
_shelx_estimated_absorpt_T_max   0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1832
_exptl_absorpt_correction_T_max  0.7832
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5911
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.241
_diffrn_reflns_theta_max         27.030
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             2035
_reflns_number_gt                1752
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0648P)²+0.1373P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2035
_refine_ls_number_parameters     151
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.1048
_refine_ls_wR_factor_gt          0.0995
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.13570(6) 0.04357(4) 0.59140(4) 0.03201(17) Uani 1 1 d . . . . .
Cl1 Cl 1.16047(15) 0.25918(10) 0.64618(11) 0.0453(2) Uani 1 1 d . . . . .
O1 O 1.0876(4) -0.1330(3) 0.5334(3) 0.0403(5) Uani 1 1 d . . . . .
N1 N 1.3692(4) -0.1161(3) 0.6850(3) 0.0329(6) Uani 1 1 d . . . . .
N2 N 1.5262(4) -0.3694(3) 0.7394(3) 0.0349(6) Uani 1 1 d . . . . .
C1 C 1.2265(6) -0.2778(4) 0.5738(4) 0.0368(7) Uani 1 1 d D . . . .
H1A H 1.130(4) -0.375(3) 0.627(3) 0.021(7) Uiso 1 1 d D . . . .
H1B H 1.325(6) -0.281(5) 0.485(3) 0.057(11) Uiso 1 1 d D . . . .
C2 C 1.3760(5) -0.2573(4) 0.6672(3) 0.0306(6) Uani 1 1 d D . . . .
H4 H 1.528(5) 0.069(3) 0.800(3) 0.031(9) Uiso 1 1 d D . . . .
H5 H 1.811(7) 0.008(5) 0.930(4) 0.062(12) Uiso 1 1 d . . . . .
H6 H 1.986(9) -0.277(6) 0.998(5) 0.089(16) Uiso 1 1 d . . . . .
C7 C 1.7949(4) -0.3458(2) 0.8943(3) 0.0474(9) Uani 1 1 d DG . . . .
C8 C 1.6258(3) -0.2943(2) 0.8076(2) 0.0330(6) Uani 1 1 d G . . . .
C3 C 1.5278(3) -0.1351(2) 0.7727(2) 0.0318(6) Uani 1 1 d G . . . .
C4 C 1.5991(4) -0.0274(2) 0.8245(3) 0.0388(7) Uani 1 1 d DG . . . .
C5 C 1.7682(4) -0.0789(3) 0.9113(3) 0.0440(8) Uani 1 1 d G . . . .
C6 C 1.8662(4) -0.2381(3) 0.9461(3) 0.0518(9) Uani 1 1 d G . . . .
H7 H 1.866(6) -0.443(3) 0.914(4) 0.047(10) Uiso 1 1 d D . . . .
C9 C 1.5870(7) -0.5336(4) 0.7380(5) 0.0454(9) Uani 1 1 d D . . . .
H9A H 1.737(4) -0.531(5) 0.681(4) 0.073(14) Uiso 1 1 d D . . . .
H9B H 1.474(7) -0.565(6) 0.698(5) 0.097(17) Uiso 1 1 d D . . . .
H9C H 1.586(9) -0.615(6) 0.837(3) 0.12(2) Uiso 1 1 d 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 1.909(2) 2_756 ?
Cu1 O1 1.934(2) . ?
Cu1 N1 1.961(3) . ?
Cu1 Cl1 2.2071(13) . ?
Cu1 Cu1 3.0443(13) 2_756 ?
O1 C1 1.401(4) . ?
O1 Cu1 1.909(2) 2_756 ?
N1 C2 1.320(4) . ?
N1 C3 1.377(3) . ?
N2 C2 1.342(4) . ?
N2 C8 1.372(3) . ?
N2 C9 1.456(4) . ?
C1 C2 1.496(4) . ?
C1 H1A 0.967(17) . ?
C1 H1B 0.970(18) . ?
C7 C8 1.3900 . ?
C7 C6 1.3900 . ?
C7 H7 0.880(18) . ?
C8 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C4 H4 0.869(18) . ?
C5 C6 1.3900 . ?
C5 H5 0.93(4) . ?
C6 H6 0.92(5) . ?
C9 H9A 0.950(19) . ?
C9 H9B 0.963(18) . ?
C9 H9C 0.967(19) . ?

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 O1 75.20(10) 2_756 . ?
O1 Cu1 N1 156.37(10) 2_756 . ?
O1 Cu1 N1 81.59(10) . . ?
O1 Cu1 Cl1 98.88(7) 2_756 . ?
O1 Cu1 Cl1 174.03(6) . . ?
N1 Cu1 Cl1 104.37(8) . . ?
O1 Cu1 Cu1 37.89(7) 2_756 2_756 ?
O1 Cu1 Cu1 37.31(6) . 2_756 ?
N1 Cu1 Cu1 118.79(8) . 2_756 ?
Cl1 Cu1 Cu1 136.76(3) . 2_756 ?
C1 O1 Cu1 135.47(18) . 2_756 ?
C1 O1 Cu1 119.33(18) . . ?
Cu1 O1 Cu1 104.80(10) 2_756 . ?
C2 N1 C3 106.0(2) . . ?
C2 N1 Cu1 113.2(2) . . ?
C3 N1 Cu1 140.63(18) . . ?
C2 N2 C8 106.4(2) . . ?
C2 N2 C9 127.5(3) . . ?
C8 N2 C9 126.0(3) . . ?
O1 C1 C2 105.5(2) . . ?
O1 C1 H1A 109.8(17) . . ?
C2 C1 H1A 112.0(17) . . ?
O1 C1 H1B 108(2) . . ?
C2 C1 H1B 108(2) . . ?
H1A C1 H1B 113(3) . . ?
N1 C2 N2 112.6(3) . . ?
N1 C2 C1 120.1(3) . . ?
N2 C2 C1 127.2(3) . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 122(2) . . ?
C6 C7 H7 118(2) . . ?
N2 C8 C7 133.12(16) . . ?
N2 C8 C3 106.86(16) . . ?
C7 C8 C3 120.0 . . ?
N1 C3 C8 108.05(15) . . ?
N1 C3 C4 131.95(15) . . ?
C8 C3 C4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 125(2) . . ?
C3 C4 H4 115(2) . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 128(3) . . ?
C4 C5 H5 112(3) . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 124(3) . . ?
C7 C6 H6 116(3) . . ?
N2 C9 H9A 110(3) . . ?
N2 C9 H9B 109(3) . . ?
H9A C9 H9B 111(4) . . ?
N2 C9 H9C 109(3) . . ?
H9A C9 H9C 109(4) . . ?
H9B C9 H9C 109(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
Cu1 O1 C1 C2 175.3(2) 2_756 . . . ?
Cu1 O1 C1 C2 3.9(3) . . . . ?
C3 N1 C2 N2 0.9(3) . . . . ?
Cu1 N1 C2 N2 -176.1(2) . . . . ?
C3 N1 C2 C1 -178.7(3) . . . . ?
Cu1 N1 C2 C1 4.3(4) . . . . ?
C8 N2 C2 N1 -0.7(3) . . . . ?
C9 N2 C2 N1 -176.4(3) . . . . ?
C8 N2 C2 C1 179.0(3) . . . . ?
C9 N2 C2 C1 3.2(5) . . . . ?
O1 C1 C2 N1 -5.3(4) . . . . ?
O1 C1 C2 N2 175.2(3) . . . . ?
C2 N2 C8 C7 -178.4(2) . . . . ?
C9 N2 C8 C7 -2.6(4) . . . . ?
C2 N2 C8 C3 0.1(3) . . . . ?
C9 N2 C8 C3 175.9(3) . . . . ?
C6 C7 C8 N2 178.3(3) . . . . ?
C6 C7 C8 C3 0.0 . . . . ?
C2 N1 C3 C8 -0.8(3) . . . . ?
Cu1 N1 C3 C8 174.9(2) . . . . ?
C2 N1 C3 C4 178.23(19) . . . . ?
Cu1 N1 C3 C4 -6.1(4) . . . . ?
N2 C8 C3 N1 0.5(2) . . . . ?
C7 C8 C3 N1 179.2(2) . . . . ?
N2 C8 C3 C4 -178.7(2) . . . . ?
C7 C8 C3 C4 0.0 . . . . ?
N1 C3 C4 C5 -179.0(3) . . . . ?
C8 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C8 C7 C6 C5 0.0 . . . . ?

_refine_diff_density_max         0.519
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.121

