# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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 1052035'
_audit_update_record             
;
2015-03-04 deposited with the CCDC.
2015-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          none
_chemical_formula_moiety         'C H Cu N7'
_chemical_formula_sum            'C H Cu N7'
_chemical_formula_weight         174.63

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   6.7352(13)
_cell_length_b                   7.5089(15)
_cell_length_c                   9.6823(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     489.67(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4692
_cell_measurement_theta_min      3.44
_cell_measurement_theta_max      27.50

_exptl_crystal_description       Block
_exptl_crystal_colour            Brown-black
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    2.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             340
_exptl_absorpt_coefficient_mu    4.353
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4214
_exptl_absorpt_correction_T_max  0.4476
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            4816
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.43
_diffrn_reflns_theta_max         27.48
_reflns_number_total             1117
_reflns_number_gt                1098
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku, 2004)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        "CrystalStructure (Rigaku/MSC'2004)"
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  SHELXL-97
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL

_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)+(0.0139P)²+0.0922P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(2)
_refine_ls_number_reflns         1117
_refine_ls_number_parameters     82
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0173
_refine_ls_R_factor_gt           0.0169
_refine_ls_wR_factor_ref         0.0398
_refine_ls_wR_factor_gt          0.0397
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_restrained_S_all      1.148
_refine_ls_shift/su_max          0.002
_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 1.08533(4) 1.76779(3) 1.51885(2) 0.01010(8) Uani 1 1 d . . .
N1 N 1.1648(3) 1.9354(3) 1.6992(2) 0.0178(4) Uani 1 1 d . . .
N2 N 1.0084(3) 2.0018(3) 1.7669(2) 0.0189(4) Uani 1 1 d . . .
N3 N 1.0753(3) 2.0993(2) 1.86901(18) 0.0145(4) Uani 1 1 d . . .
N4 N 1.2754(3) 2.0982(2) 1.87031(19) 0.0139(4) Uani 1 1 d . . .
N5 N 1.3268(3) 1.6128(2) 1.5260(2) 0.0157(4) Uani 1 1 d . . .
N6 N 1.3160(3) 1.4494(2) 1.5199(2) 0.0215(4) Uani 1 1 d . . .
N7 N 1.3088(4) 1.2998(3) 1.5172(3) 0.0465(7) Uani 1 1 d . . .
C1 C 1.3248(3) 1.9959(3) 1.7641(2) 0.0181(5) Uani 1 1 d . . .
H1A H 1.4547 1.9698 1.7384 0.022 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.00818(12) 0.01178(11) 0.01034(11) 0.00188(9) 0.00059(8) 0.00002(9)
N1 0.0174(10) 0.0204(10) 0.0157(9) -0.0085(8) 0.0000(8) 0.0011(8)
N2 0.0146(9) 0.0229(10) 0.0193(11) -0.0073(9) -0.0011(8) 0.0001(8)
N3 0.0107(9) 0.0184(9) 0.0144(8) -0.0050(7) -0.0012(8) -0.0010(8)
N4 0.0104(10) 0.0169(9) 0.0143(8) -0.0048(8) 0.0003(7) 0.0012(8)
N5 0.0109(8) 0.0126(7) 0.0237(9) 0.0031(8) 0.0030(9) -0.0011(7)
N6 0.0170(10) 0.0189(8) 0.0286(10) 0.0017(9) 0.0041(9) 0.0009(7)
N7 0.0466(17) 0.0171(9) 0.076(2) -0.0002(13) 0.0116(15) -0.0026(9)
C1 0.0150(11) 0.0233(12) 0.0160(10) -0.0069(11) 0.0016(10) 0.0025(10)

_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 N3 1.9875(19) 4_748 ?
Cu1 N4 1.9900(19) 2_794 ?
Cu1 N5 2.0014(18) . ?
Cu1 N5 2.0059(18) 3_488 ?
Cu1 N1 2.2178(18) . ?
N1 C1 1.328(3) . ?
N1 N2 1.337(3) . ?
N2 N3 1.310(3) . ?
N3 N4 1.348(3) . ?
N3 Cu1 1.9875(19) 4_758 ?
N4 C1 1.326(3) . ?
N4 Cu1 1.9900(19) 2_795 ?
N5 N6 1.230(2) . ?
N5 Cu1 2.0059(17) 3_588 ?
N6 N7 1.125(3) . ?
C1 H1A 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
N3 Cu1 N4 166.70(7) 4_748 2_794 ?
N3 Cu1 N5 93.07(7) 4_748 . ?
N4 Cu1 N5 86.33(8) 2_794 . ?
N3 Cu1 N5 86.00(7) 4_748 3_488 ?
N4 Cu1 N5 91.52(8) 2_794 3_488 ?
N5 Cu1 N5 166.63(3) . 3_488 ?
N3 Cu1 N1 93.58(8) 4_748 . ?
N4 Cu1 N1 99.70(8) 2_794 . ?
N5 Cu1 N1 96.12(8) . . ?
N5 Cu1 N1 97.25(8) 3_488 . ?
C1 N1 N2 106.24(17) . . ?
C1 N1 Cu1 139.69(16) . . ?
N2 N1 Cu1 114.07(14) . . ?
N3 N2 N1 107.92(19) . . ?
N2 N3 N4 110.34(19) . . ?
N2 N3 Cu1 125.49(16) . 4_758 ?
N4 N3 Cu1 122.91(15) . 4_758 ?
C1 N4 N3 104.31(19) . . ?
C1 N4 Cu1 137.31(17) . 2_795 ?
N3 N4 Cu1 118.35(15) . 2_795 ?
N6 N5 Cu1 122.01(15) . . ?
N6 N5 Cu1 119.13(15) . 3_588 ?
Cu1 N5 Cu1 115.97(8) . 3_588 ?
N7 N6 N5 178.3(3) . . ?
N4 C1 N1 111.2(2) . . ?
N4 C1 H1A 124.4 . . ?
N1 C1 H1A 124.4 . . ?

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 N1 C1 123.2(3) 4_748 . . . ?
N4 Cu1 N1 C1 -57.6(3) 2_794 . . . ?
N5 Cu1 N1 C1 29.7(3) . . . . ?
N5 Cu1 N1 C1 -150.4(3) 3_488 . . . ?
N3 Cu1 N1 N2 -57.87(17) 4_748 . . . ?
N4 Cu1 N1 N2 121.35(16) 2_794 . . . ?
N5 Cu1 N1 N2 -151.35(16) . . . . ?
N5 Cu1 N1 N2 28.54(17) 3_488 . . . ?
C1 N1 N2 N3 0.1(3) . . . . ?
Cu1 N1 N2 N3 -179.15(13) . . . . ?
N1 N2 N3 N4 -0.2(2) . . . . ?
N1 N2 N3 Cu1 167.26(15) . . . 4_758 ?
N2 N3 N4 C1 0.1(2) . . . . ?
Cu1 N3 N4 C1 -167.68(14) 4_758 . . . ?
N2 N3 N4 Cu1 -178.54(13) . . . 2_795 ?
Cu1 N3 N4 Cu1 13.7(2) 4_758 . . 2_795 ?
N3 Cu1 N5 N6 37.8(2) 4_748 . . . ?
N4 Cu1 N5 N6 -128.9(2) 2_794 . . . ?
N5 Cu1 N5 N6 -47.8(3) 3_488 . . . ?
N1 Cu1 N5 N6 131.7(2) . . . . ?
N3 Cu1 N5 Cu1 -161.62(11) 4_748 . . 3_588 ?
N4 Cu1 N5 Cu1 31.68(11) 2_794 . . 3_588 ?
N5 Cu1 N5 Cu1 112.8(2) 3_488 . . 3_588 ?
N1 Cu1 N5 Cu1 -67.69(12) . . . 3_588 ?
Cu1 N5 N6 N7 -127(9) . . . . ?
Cu1 N5 N6 N7 73(9) 3_588 . . . ?
N3 N4 C1 N1 0.0(3) . . . . ?
Cu1 N4 C1 N1 178.23(17) 2_795 . . . ?
N2 N1 C1 N4 -0.1(3) . . . . ?
Cu1 N1 C1 N4 178.93(18) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.083
####################################################################### 
# 
# 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 1052036'
_audit_update_record             
;
2015-03-04 deposited with the CCDC.
2015-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          none
_chemical_formula_moiety         'C H7 Cu N9 '
_chemical_formula_sum            'C H7 Cu N9 '
_chemical_formula_weight         208.70

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
_symmetry_space_group_name_Hall  '-C 2yc'

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                   11.804(2)
_cell_length_b                   5.7178(11)
_cell_length_c                   10.984(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.84(3)
_cell_angle_gamma                90.00
_cell_volume                     667.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1329
_cell_measurement_theta_min      2.1157
_cell_measurement_theta_max      28.0006

_exptl_crystal_description       Block
_exptl_crystal_colour            brown-black
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.078
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             420
_exptl_absorpt_coefficient_mu    3.221
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7459
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            1848
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.84
_diffrn_reflns_theta_max         25.19
_reflns_number_total             585
_reflns_number_gt                536
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku, 2004)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        "CrystalStructure (Rigaku/MSC'2004)"
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  SHELXL-97
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL

_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)+(0.0542P)²+0.8638P] 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         585
_refine_ls_number_parameters     54
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0901
_refine_ls_wR_factor_gt          0.0893
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_restrained_S_all      1.142
_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 0.7500 0.7500 1.0000 0.0047(3) Uani 1 2 d S . .
N1 N 0.9089(2) 0.6415(4) 1.1616(3) 0.0057(6) Uani 1 1 d . . .
N2 N 0.9459(2) 0.4164(5) 1.1972(3) 0.0090(6) Uani 1 1 d . . .
N3 N 0.7306(3) 1.0058(5) 1.1152(3) 0.0132(6) Uani 1 1 d . . .
H3A H 0.6622 1.0897 1.0662 0.020 Uiso 1 1 calc R . .
H3B H 0.7981 1.0980 1.1450 0.020 Uiso 1 1 calc R . .
H3C H 0.7229 0.9429 1.1853 0.020 Uiso 1 1 calc R . .
C1 C 1.0000 0.7742(7) 1.2500 0.0083(11) Uani 1 2 d S . .
H1A H 1.0000 0.9369 1.2500 0.010 Uiso 1 2 calc SR . .
N6 N 0.5000 0.5000 1.0000 0.0093(9) Uani 1 2 d S . .
N5 N 0.6110(3) 0.5007(5) 1.0637(3) 0.0130(7) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0034(4) 0.0055(4) 0.0023(4) -0.00117(17) -0.0014(3) 0.00155(16)
N1 0.0056(12) 0.0053(13) 0.0049(13) -0.0004(10) 0.0010(11) 0.0005(10)
N2 0.0086(12) 0.0071(13) 0.0082(14) 0.0001(11) 0.0008(11) 0.0008(10)
N3 0.0153(15) 0.0111(14) 0.0087(15) 0.0005(11) 0.0011(12) 0.0058(11)
C1 0.009(3) 0.010(2) 0.006(3) 0.000 0.004(2) 0.000
N6 0.020(3) 0.0059(19) 0.0028(19) 0.0008(15) 0.0059(19) 0.0006(15)
N5 0.0139(18) 0.0147(15) 0.0096(15) 0.0022(12) 0.0045(14) -0.0007(11)

_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 N3 2.011(3) 7_667 ?
Cu1 N3 2.011(3) . ?
Cu1 N1 2.037(3) 7_667 ?
Cu1 N1 2.037(3) . ?
N1 C1 1.328(4) . ?
N1 N2 1.361(4) . ?
N2 N2 1.297(5) 2_757 ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
C1 N1 1.328(3) 2_757 ?
C1 H1A 0.9300 . ?
N6 N5 1.186(3) 5_667 ?
N6 N5 1.186(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
N3 Cu1 N3 180.000(1) 7_667 . ?
N3 Cu1 N1 89.26(11) 7_667 7_667 ?
N3 Cu1 N1 90.74(11) . 7_667 ?
N3 Cu1 N1 90.74(11) 7_667 . ?
N3 Cu1 N1 89.26(11) . . ?
N1 Cu1 N1 180.000(1) 7_667 . ?
C1 N1 N2 105.9(3) . . ?
C1 N1 Cu1 127.4(2) . . ?
N2 N1 Cu1 126.6(2) . . ?
N2 N2 N1 108.95(16) 2_757 . ?
Cu1 N3 H3A 109.5 . . ?
Cu1 N3 H3B 109.5 . . ?
H3A N3 H3B 109.5 . . ?
Cu1 N3 H3C 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
N1 C1 N1 110.3(4) . 2_757 ?
N1 C1 H1A 124.8 . . ?
N1 C1 H1A 124.8 2_757 . ?
N5 N6 N5 180.000(1) 5_667 . ?

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 N1 C1 137.9(2) 7_667 . . . ?
N3 Cu1 N1 C1 -42.1(2) . . . . ?
N1 Cu1 N1 C1 34(100) 7_667 . . . ?
N3 Cu1 N1 N2 -38.8(2) 7_667 . . . ?
N3 Cu1 N1 N2 141.2(2) . . . . ?
N1 Cu1 N1 N2 -143(100) 7_667 . . . ?
C1 N1 N2 N2 0.4(4) . . . 2_757 ?
Cu1 N1 N2 N2 177.7(2) . . . 2_757 ?
N2 N1 C1 N1 -0.14(13) . . . 2_757 ?
Cu1 N1 C1 N1 -177.4(2) . . . 2_757 ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        25.19
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.121
