# Electronic Supplementary Material (ESI) for ChemComm.
# 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_Compound-1LT
_database_code_depnum_ccdc_archive 'CCDC 1046598'
_audit_update_record             
;
2015-01-31 deposited with the CCDC.
2015-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97

_chemical_name_systematic        
; 
catena-poly[(m3-iodide)(2-amino-5-nitropyridine)copper(I)] 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H10 Cu2 I2 N6 O4'
_chemical_formula_weight         659.14

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Pn

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

_cell_length_a                   4.19820(10)
_cell_length_b                   14.3433(3)
_cell_length_c                   13.6017(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.707(2)
_cell_angle_gamma                90.00
_cell_volume                     816.28(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    7803
_cell_measurement_theta_min      2.8345
_cell_measurement_theta_max      24.9986

_exptl_crystal_description       Needle
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             616
_exptl_absorpt_coefficient_mu    6.417
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.3081
_exptl_absorpt_correction_T_max  0.8824
_exptl_absorpt_process_details   
;
 CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++)
(compiled Jun  6 2003,13:53:32)
Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & 
J.S. Reid. 
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  
'SuperNova, Single source at offset), Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16183
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.84
_diffrn_reflns_theta_max         25.05
_reflns_number_total             2861
_reflns_number_gt                2770
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0203P)²+0.4030P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_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   0.02(3)
_refine_ls_number_reflns         2861
_refine_ls_number_parameters     233
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0221
_refine_ls_wR_factor_ref         0.0479
_refine_ls_wR_factor_gt          0.0472
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_restrained_S_all      0.956
_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
C1 C 0.6943(13) -0.0892(4) 0.3852(4) 0.0215(13) Uani 1 1 d . . .
C2 C 0.8264(15) -0.1515(5) 0.4553(5) 0.0266(14) Uani 1 1 d . . .
C3 C 1.0416(13) -0.1191(4) 0.5250(4) 0.0229(13) Uani 1 1 d . . .
H3 H 1.1362 -0.1603 0.5737 0.028 Uiso 1 1 calc R . .
C4 C 1.1283(15) -0.0244(4) 0.5265(4) 0.0206(13) Uani 1 1 d . . .
C5 C 0.7849(13) 0.0034(4) 0.3893(4) 0.0198(14) Uani 1 1 d . . .
H5 H 0.6901 0.0451 0.3411 0.024 Uiso 1 1 calc R . .
C6 C 0.9406(14) 0.4559(4) 0.3999(4) 0.0220(14) Uani 1 1 d . . .
C7 C 1.0387(13) 0.5470(4) 0.3985(4) 0.0209(13) Uani 1 1 d . . .
C8 C 0.9206(15) 0.6069(5) 0.3252(5) 0.0293(15) Uani 1 1 d . . .
C9 C 0.7013(14) 0.5726(5) 0.2547(5) 0.0263(15) Uani 1 1 d . . .
C10 C 0.6044(16) 0.4785(4) 0.2582(5) 0.0197(11) Uani 1 1 d . . .
Cu1 Cu 1.09163(16) 0.17651(6) 0.45540(5) 0.02828(18) Uani 1 1 d . . .
Cu2 Cu 0.62418(16) 0.28184(5) 0.34643(5) 0.02729(18) Uani 1 1 d . . .
I1 I 1.11143(6) 0.20567(2) 0.25787(3) 0.02137(9) Uani 1 1 d . . .
I2 I 0.60652(7) 0.25582(3) 0.53936(3) 0.02163(9) Uani 1 1 d . . .
N1 N 1.0000(10) 0.0369(3) 0.4582(3) 0.0200(11) Uani 1 1 d . . .
N2 N 0.4614(13) -0.1202(4) 0.3059(4) 0.0263(12) Uani 1 1 d . . .
N3 N 1.3469(12) 0.0082(4) 0.5949(3) 0.0279(12) Uani 1 1 d . . .
H3A H 1.4026 0.0673 0.5945 0.034 Uiso 1 1 calc R . .
H3B H 1.4352 -0.0295 0.6404 0.034 Uiso 1 1 calc R . .
N4 N 0.7241(10) 0.4213(3) 0.3315(3) 0.0191(11) Uani 1 1 d . . .
N5 N 1.2726(12) 0.5772(4) 0.4755(4) 0.0290(13) Uani 1 1 d . . .
O1 O 0.4081(12) -0.2027(4) 0.2990(3) 0.0465(14) Uani 1 1 d . . .
O2 O 0.3315(11) -0.0602(3) 0.2515(3) 0.0379(12) Uani 1 1 d . . .
N6 N 0.3906(12) 0.4428(4) 0.1916(3) 0.0288(13) Uani 1 1 d . . .
H6A H 0.3319 0.3841 0.1961 0.035 Uiso 1 1 calc R . .
H6B H 0.3072 0.4777 0.1428 0.035 Uiso 1 1 calc R . .
O3 O 1.3372(13) 0.6598(4) 0.4819(4) 0.0500(14) Uani 1 1 d . . .
O4 O 1.3931(11) 0.5194(3) 0.5325(3) 0.0384(12) Uani 1 1 d . . .
H2 H 0.748(14) -0.214(4) 0.445(4) 0.032(18) Uiso 1 1 d . . .
H6 H 1.018(15) 0.424(5) 0.445(5) 0.04(2) Uiso 1 1 d . . .
H8 H 0.986(14) 0.668(4) 0.325(4) 0.025(16) Uiso 1 1 d . . .
H9 H 0.611(14) 0.601(4) 0.207(4) 0.022(16) Uiso 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
C1 0.020(3) 0.024(3) 0.019(3) -0.002(2) -0.003(2) -0.005(3)
C2 0.025(3) 0.019(4) 0.036(4) -0.002(3) 0.007(3) 0.001(3)
C3 0.024(3) 0.019(3) 0.026(3) 0.007(2) 0.001(2) -0.003(2)
C4 0.016(3) 0.026(3) 0.020(3) -0.002(3) 0.005(2) 0.002(3)
C5 0.012(3) 0.024(4) 0.023(3) 0.001(3) 0.001(2) 0.003(3)
C6 0.023(4) 0.022(4) 0.021(3) 0.002(3) 0.001(3) 0.001(3)
C7 0.014(3) 0.026(4) 0.023(3) -0.003(3) 0.003(2) 0.001(3)
C8 0.030(4) 0.019(4) 0.040(4) -0.001(3) 0.011(3) -0.006(3)
C9 0.020(4) 0.036(4) 0.024(3) 0.013(3) 0.005(3) 0.008(3)
C10 0.013(3) 0.028(3) 0.019(2) -0.001(3) 0.000(2) 0.001(3)
Cu1 0.0269(4) 0.0204(4) 0.0365(4) -0.0031(4) -0.0043(3) -0.0013(4)
Cu2 0.0266(4) 0.0229(4) 0.0313(4) -0.0010(3) -0.0044(3) -0.0040(3)
I1 0.01694(18) 0.0234(2) 0.02340(18) -0.00428(16) -0.00028(13) -0.00420(16)
I2 0.01781(18) 0.0239(2) 0.02288(18) -0.00132(15) 0.00001(13) -0.00265(15)
N1 0.014(3) 0.022(3) 0.025(3) 0.003(2) 0.0035(19) -0.001(2)
N2 0.023(3) 0.029(4) 0.026(3) -0.003(2) -0.001(2) 0.002(2)
N3 0.031(3) 0.028(3) 0.023(3) 0.001(2) -0.009(2) -0.005(2)
N4 0.018(3) 0.014(3) 0.025(3) -0.003(2) -0.001(2) -0.002(2)
N5 0.028(3) 0.026(3) 0.033(3) -0.011(2) 0.006(2) -0.014(2)
O1 0.064(4) 0.027(3) 0.046(3) -0.004(2) -0.013(3) -0.015(2)
O2 0.039(3) 0.042(3) 0.030(3) -0.002(2) -0.011(2) -0.003(2)
N6 0.032(3) 0.030(3) 0.023(3) 0.006(2) -0.006(2) 0.001(2)
O3 0.063(4) 0.040(3) 0.046(3) -0.011(2) -0.004(3) -0.025(3)
O4 0.034(3) 0.042(3) 0.036(3) -0.001(2) -0.016(2) -0.001(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
C1 C5 1.382(8) . ?
C1 C2 1.388(8) . ?
C1 N2 1.464(7) . ?
C2 C3 1.338(8) . ?
C2 H2 0.97(6) . ?
C3 C4 1.406(8) . ?
C3 H3 0.9500 . ?
C4 N3 1.336(7) . ?
C4 N1 1.359(7) . ?
C5 N1 1.336(7) . ?
C5 H5 0.9500 . ?
C6 N4 1.342(7) . ?
C6 C7 1.371(8) . ?
C6 H6 0.81(6) . ?
C7 C8 1.378(9) . ?
C7 N5 1.441(7) . ?
C8 C9 1.365(9) . ?
C8 H8 0.91(6) . ?
C9 C10 1.411(8) . ?
C9 H9 0.83(6) . ?
C10 N6 1.326(8) . ?
C10 N4 1.356(7) . ?
Cu1 N1 2.039(5) . ?
Cu1 I2 2.6202(8) 1_655 ?
Cu1 I2 2.6697(9) . ?
Cu1 I1 2.7271(8) . ?
Cu1 Cu2 2.8024(9) . ?
Cu2 N4 2.057(5) . ?
Cu2 I1 2.6178(7) 1_455 ?
Cu2 I2 2.6576(8) . ?
Cu2 I1 2.6894(9) . ?
I1 Cu2 2.6178(7) 1_655 ?
I2 Cu1 2.6202(8) 1_455 ?
N2 O1 1.207(7) . ?
N2 O2 1.232(7) . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
N5 O4 1.217(7) . ?
N5 O3 1.218(7) . ?
N6 H6A 0.8800 . ?
N6 H6B 0.8800 . ?

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
C5 C1 C2 119.9(5) . . ?
C5 C1 N2 119.1(5) . . ?
C2 C1 N2 121.0(5) . . ?
C3 C2 C1 118.1(6) . . ?
C3 C2 H2 129(4) . . ?
C1 C2 H2 113(4) . . ?
C2 C3 C4 120.3(5) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
N3 C4 N1 117.4(5) . . ?
N3 C4 C3 120.7(5) . . ?
N1 C4 C3 121.9(5) . . ?
N1 C5 C1 122.8(5) . . ?
N1 C5 H5 118.6 . . ?
C1 C5 H5 118.6 . . ?
N4 C6 C7 122.1(6) . . ?
N4 C6 H6 122(5) . . ?
C7 C6 H6 116(5) . . ?
C6 C7 C8 120.9(6) . . ?
C6 C7 N5 117.6(5) . . ?
C8 C7 N5 121.5(6) . . ?
C9 C8 C7 117.7(6) . . ?
C9 C8 H8 122(4) . . ?
C7 C8 H8 121(4) . . ?
C8 C9 C10 120.1(6) . . ?
C8 C9 H9 127(4) . . ?
C10 C9 H9 113(4) . . ?
N6 C10 N4 117.2(5) . . ?
N6 C10 C9 121.8(6) . . ?
N4 C10 C9 120.9(5) . . ?
N1 Cu1 I2 124.62(13) . 1_655 ?
N1 Cu1 I2 104.98(13) . . ?
I2 Cu1 I2 105.05(3) 1_655 . ?
N1 Cu1 I1 100.96(13) . . ?
I2 Cu1 I1 105.78(3) 1_655 . ?
I2 Cu1 I1 116.23(3) . . ?
N1 Cu1 Cu2 114.46(13) . . ?
I2 Cu1 Cu2 120.88(3) 1_655 . ?
I2 Cu1 Cu2 58.05(2) . . ?
I1 Cu1 Cu2 58.19(2) . . ?
N4 Cu2 I1 121.81(12) . 1_455 ?
N4 Cu2 I2 104.86(13) . . ?
I1 Cu2 I2 107.89(3) 1_455 . ?
N4 Cu2 I1 100.49(13) . . ?
I1 Cu2 I1 104.56(3) 1_455 . ?
I2 Cu2 I1 117.97(3) . . ?
N4 Cu2 Cu1 115.89(12) . . ?
I1 Cu2 Cu1 122.15(3) 1_455 . ?
I2 Cu2 Cu1 58.47(2) . . ?
I1 Cu2 Cu1 59.50(2) . . ?
Cu2 I1 Cu2 104.56(3) 1_655 . ?
Cu2 I1 Cu1 72.61(2) 1_655 . ?
Cu2 I1 Cu1 62.31(2) . . ?
Cu1 I2 Cu2 73.71(2) 1_455 . ?
Cu1 I2 Cu1 105.05(3) 1_455 . ?
Cu2 I2 Cu1 63.48(2) . . ?
C5 N1 C4 117.0(5) . . ?
C5 N1 Cu1 117.2(4) . . ?
C4 N1 Cu1 125.7(4) . . ?
O1 N2 O2 124.6(5) . . ?
O1 N2 C1 117.6(5) . . ?
O2 N2 C1 117.8(5) . . ?
C4 N3 H3A 120.0 . . ?
C4 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C6 N4 C10 118.3(5) . . ?
C6 N4 Cu2 115.1(4) . . ?
C10 N4 Cu2 126.5(4) . . ?
O4 N5 O3 122.6(5) . . ?
O4 N5 C7 118.8(5) . . ?
O3 N5 C7 118.6(5) . . ?
C10 N6 H6A 120.0 . . ?
C10 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.085
####################################################################### 
# 
# 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_Compound-1RT
_database_code_depnum_ccdc_archive 'CCDC 1046599'
_audit_update_record             
;
2015-01-31 deposited with the CCDC.
2015-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97

_chemical_name_systematic        
; 
catena-poly[(m3-iodide)(2-amino-5-nitropyridine)copper(I)] 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H5 Cu I N3 O2'
_chemical_formula_weight         329.56

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

loop_
_symmetry_equiv_pos_as_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                   4.22840(10)
_cell_length_b                   14.3638(7)
_cell_length_c                   13.6840(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.241(3)
_cell_angle_gamma                90.00
_cell_volume                     827.64(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             616
_exptl_absorpt_coefficient_mu    6.329
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.3119
_exptl_absorpt_correction_T_max  0.8839
_exptl_absorpt_process_details   
;
 CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++)
(compiled Jun  6 2003,13:53:32)
Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & 
J.S. Reid. 
;
_exptl_special_details           
; 
?
;

_diffrn_ambient_temperature      298(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3768
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.21
_diffrn_reflns_theta_max         25.02
_reflns_number_total             1418
_reflns_number_gt                1195
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0234P)²+4.3558P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1418
_refine_ls_number_parameters     129
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1005
_refine_ls_wR_factor_gt          0.0943
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_restrained_S_all      1.244
_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
I1 I 0.75396(12) 0.52445(5) 0.14015(4) 0.0561(3) Uani 1 1 d . . .
Cu1 Cu 0.2399(3) 0.44689(11) 0.05455(9) 0.0692(4) Uani 1 1 d . . .
N2 N -0.402(2) 0.1516(9) -0.0834(6) 0.070(3) Uani 1 1 d . . .
O1 O -0.5269(17) 0.2111(7) -0.1387(5) 0.083(3) Uani 1 1 d . . .
C3 C 0.168(2) 0.1533(10) 0.1373(7) 0.070(3) Uani 1 1 d . . .
H3 H 0.26(3) 0.104(9) 0.186(9) 0.12(5) Uiso 1 1 d . . .
N3 N 0.481(2) 0.2828(11) 0.2018(6) 0.079(4) Uani 1 1 d . . .
H3A H 0.57(3) 0.343(8) 0.206(8) 0.08(4) Uiso 1 1 d . . .
H3B H 0.53(2) 0.243(7) 0.246(7) 0.06(3) Uiso 1 1 d . . .
C1 C -0.171(2) 0.1819(8) -0.0058(6) 0.056(3) Uani 1 1 d . . .
C4 C 0.2617(19) 0.2470(9) 0.1345(6) 0.063(3) Uani 1 1 d . . .
C2 C -0.049(3) 0.1218(11) 0.0666(8) 0.069(3) Uani 1 1 d . . .
H2 H -0.09(2) 0.067(6) 0.063(7) 0.05(3) Uiso 1 1 d . . .
N01 N 0.1431(16) 0.3075(6) 0.0640(5) 0.054(2) Uani 1 1 d . . .
C5 C -0.076(2) 0.2725(9) -0.0043(6) 0.052(3) Uani 1 1 d . . .
H5 H -0.145(19) 0.314(6) -0.045(6) 0.04(2) Uiso 1 1 d . . .
O2 O -0.466(2) 0.0690(8) -0.0898(6) 0.102(3) 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
I1 0.0234(3) 0.1067(6) 0.0380(3) -0.0164(3) 0.0017(2) -0.0090(3)
Cu1 0.0381(7) 0.1081(11) 0.0597(8) -0.0214(7) -0.0048(6) -0.0078(7)
N2 0.040(5) 0.125(9) 0.046(5) 0.004(5) -0.001(4) -0.028(5)
O1 0.050(4) 0.140(8) 0.054(4) 0.007(5) -0.021(4) -0.012(5)
C3 0.033(5) 0.128(11) 0.049(6) 0.029(6) 0.000(5) -0.017(6)
N3 0.036(5) 0.157(12) 0.040(5) 0.013(6) -0.014(4) -0.028(6)
C1 0.032(5) 0.099(8) 0.036(5) 0.004(5) 0.003(4) -0.015(5)
C4 0.017(4) 0.142(10) 0.030(4) 0.005(6) 0.003(4) -0.012(5)
C2 0.046(7) 0.104(11) 0.056(7) 0.018(7) 0.002(5) -0.020(7)
N01 0.024(4) 0.106(6) 0.032(4) 0.001(4) -0.002(3) -0.007(4)
C5 0.023(5) 0.096(9) 0.035(5) 0.008(5) 0.002(4) 0.001(5)
O2 0.096(7) 0.128(8) 0.077(6) 0.002(5) -0.018(5) -0.053(7)

_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
I1 Cu1 2.6214(13) . ?
I1 Cu1 2.6972(14) 1_655 ?
I1 Cu1 2.6984(14) 3_665 ?
Cu1 N01 2.050(9) . ?
Cu1 I1 2.6973(14) 1_455 ?
Cu1 I1 2.6984(14) 3_665 ?
Cu1 Cu1 2.850(3) 3_565 ?
N2 O2 1.219(12) . ?
N2 O1 1.228(11) . ?
N2 C1 1.442(12) . ?
C3 C2 1.350(15) . ?
C3 C4 1.404(16) . ?
C3 H3 1.03(13) . ?
N3 C4 1.348(12) . ?
N3 H3A 0.94(11) . ?
N3 H3B 0.84(10) . ?
C1 C5 1.361(14) . ?
C1 C2 1.379(15) . ?
C4 N01 1.359(12) . ?
C2 H2 0.80(9) . ?
N01 C5 1.352(11) . ?
C5 H5 0.84(8) . ?

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 I1 Cu1 105.30(5) . 1_655 ?
Cu1 I1 Cu1 72.90(5) . 3_665 ?
Cu1 I1 Cu1 63.76(5) 1_655 3_665 ?
N01 Cu1 I1 123.3(2) . . ?
N01 Cu1 I1 102.2(2) . 1_455 ?
I1 Cu1 I1 105.30(5) . 1_455 ?
N01 Cu1 I1 103.39(19) . 3_665 ?
I1 Cu1 I1 107.10(5) . 3_665 ?
I1 Cu1 I1 116.24(5) 1_455 3_665 ?
N01 Cu1 Cu1 114.8(2) . 3_565 ?
I1 Cu1 Cu1 121.88(9) . 3_565 ?
I1 Cu1 Cu1 58.14(5) 1_455 3_565 ?
I1 Cu1 Cu1 58.10(5) 3_665 3_565 ?
O2 N2 O1 123.5(9) . . ?
O2 N2 C1 118.5(10) . . ?
O1 N2 C1 117.9(10) . . ?
C2 C3 C4 118.5(11) . . ?
C2 C3 H3 116(7) . . ?
C4 C3 H3 126(7) . . ?
C4 N3 H3A 129(7) . . ?
C4 N3 H3B 111(7) . . ?
H3A N3 H3B 120(10) . . ?
C5 C1 C2 119.9(10) . . ?
C5 C1 N2 118.6(9) . . ?
C2 C1 N2 121.5(11) . . ?
N3 C4 N01 115.3(12) . . ?
N3 C4 C3 121.7(11) . . ?
N01 C4 C3 123.0(9) . . ?
C3 C2 C1 119.3(13) . . ?
C3 C2 H2 119(7) . . ?
C1 C2 H2 121(7) . . ?
C5 N01 C4 116.0(9) . . ?
C5 N01 Cu1 116.6(7) . . ?
C4 N01 Cu1 127.3(6) . . ?
N01 C5 C1 123.3(10) . . ?
N01 C5 H5 112(6) . . ?
C1 C5 H5 125(6) . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.673
_refine_diff_density_min         -1.078
_refine_diff_density_rms         0.130
####################################################################### 
# 
# 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_Compound-1a
_database_code_depnum_ccdc_archive 'CCDC 1046600'
_audit_update_record             
;
2015-01-31 deposited with the CCDC.
2015-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97


_chemical_name_systematic        
;
catena-poly[(m3-iodide)(2-amino-5-nitropyridine)copper(I)]
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H5 Cu I N3 O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         329.56

_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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   4.07080(10)
_cell_length_b                   7.5386(2)
_cell_length_c                   28.2779(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.8800(10)
_cell_angle_gamma                90
_cell_volume                     867.69(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5597
_cell_measurement_theta_min      2.7990
_cell_measurement_theta_max      28.2299
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            'intense red'
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    2.523
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             616

_exptl_absorpt_coefficient_mu    6.036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.89

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            12161
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0147
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         25.315
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34

_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.
;

_reflns_number_total             1560
_reflns_number_gt                1367
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0201
_refine_ls_wR_factor_ref         0.0395
_refine_ls_wR_factor_gt          0.0365
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.121
_refine_ls_number_reflns         1560
_refine_ls_number_parameters     109
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0099P)²+1.4616P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.494
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 1.22782(12) 0.08662(6) 0.47230(2) 0.03942(12) Uani 1 1 d . . . . .
I1 I 1.27913(5) -0.25864(3) 0.48858(2) 0.03351(8) Uani 1 1 d . . . . .
C1 C 0.9445(9) -0.0268(5) 0.38107(12) 0.0358(8) Uani 1 1 d . . . . .
H1 H 0.9031 -0.1271 0.3992 0.043 Uiso 1 1 calc R U . . .
C2 C 0.8326(9) -0.0227(5) 0.33511(12) 0.0380(9) Uani 1 1 d . . . . .
C3 C 0.8882(10) 0.1249(6) 0.30736(13) 0.0483(10) Uani 1 1 d . . . . .
H3 H 0.8125 0.1292 0.2762 0.058 Uiso 1 1 calc R U . . .
C4 C 1.0552(11) 0.2628(6) 0.32663(13) 0.0509(11) Uani 1 1 d . . . . .
H4 H 1.0973 0.3634 0.3087 0.061 Uiso 1 1 calc R U . . .
C5 C 1.1653(9) 0.2529(5) 0.37419(12) 0.0388(8) Uani 1 1 d . . . . .
N1 N 1.1109(7) 0.1076(4) 0.40094(9) 0.0338(7) Uani 1 1 d . . . . .
N2 N 0.6535(9) -0.1728(5) 0.31642(13) 0.0554(10) Uani 1 1 d . . . . .
N3 N 1.3259(10) 0.3871(5) 0.39458(12) 0.0609(10) Uani 1 1 d . . . . .
H3A H 1.3902 0.3790 0.4236 0.073 Uiso 1 1 calc R U . . .
H3B H 1.3653 0.4819 0.3787 0.073 Uiso 1 1 calc R U . . .
O1 O 0.6185(11) -0.3034(5) 0.34122(13) 0.0946(14) Uani 1 1 d . . . . .
O2 O 0.5397(10) -0.1633(5) 0.27623(11) 0.0839(11) 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 0.0461(3) 0.0395(3) 0.0325(2) -0.0012(2) -0.00259(18) -0.0057(2)
I1 0.02995(13) 0.02731(12) 0.04309(14) -0.00370(11) -0.00509(9) 0.00171(10)
C1 0.044(2) 0.034(2) 0.0294(19) 0.0022(15) 0.0000(15) -0.0054(17)
C2 0.045(2) 0.040(2) 0.0293(19) -0.0040(16) 0.0004(16) -0.0026(17)
C3 0.064(3) 0.053(3) 0.027(2) 0.0027(18) -0.0059(18) 0.004(2)
C4 0.078(3) 0.042(2) 0.033(2) 0.0119(19) 0.0031(19) -0.001(2)
C5 0.050(2) 0.0318(19) 0.0347(19) 0.0013(17) 0.0039(16) 0.0008(19)
N1 0.0435(18) 0.0330(16) 0.0250(15) 0.0001(13) 0.0014(12) -0.0005(14)
N2 0.063(2) 0.063(2) 0.040(2) -0.0115(19) -0.0043(18) -0.0125(19)
N3 0.101(3) 0.038(2) 0.044(2) 0.0064(16) -0.0060(19) -0.025(2)
O1 0.150(4) 0.068(2) 0.065(2) 0.0090(19) -0.022(2) -0.059(2)
O2 0.113(3) 0.092(3) 0.0468(19) -0.0161(18) -0.0248(19) -0.023(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 N1 2.072(3) . ?
Cu1 I1 2.6201(5) 3_856 ?
Cu1 I1 2.6508(5) . ?
Cu1 I1 2.6896(5) 3_756 ?
Cu1 Cu1 2.7728(9) 3_756 ?
Cu1 Cu1 2.9938(9) 3_856 ?
I1 Cu1 2.6201(5) 3_856 ?
I1 Cu1 2.6896(5) 3_756 ?
C1 N1 1.338(4) . ?
C1 C2 1.371(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.382(5) . ?
C2 N2 1.442(5) . ?
C3 C4 1.352(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.413(5) . ?
C4 H4 0.9300 . ?
C5 N3 1.331(5) . ?
C5 N1 1.351(5) . ?
N2 O1 1.218(5) . ?
N2 O2 1.223(4) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 I1 122.43(8) . 3_856 ?
N1 Cu1 I1 105.10(8) . . ?
I1 Cu1 I1 110.782(18) 3_856 . ?
N1 Cu1 I1 101.38(8) . 3_756 ?
I1 Cu1 I1 100.103(17) 3_856 3_756 ?
I1 Cu1 I1 117.444(18) . 3_756 ?
N1 Cu1 Cu1 116.13(9) . 3_756 ?
I1 Cu1 Cu1 120.62(2) 3_856 3_756 ?
I1 Cu1 Cu1 59.406(18) . 3_756 ?
I1 Cu1 Cu1 58.038(18) 3_756 3_756 ?
N1 Cu1 Cu1 134.42(9) . 3_856 ?
I1 Cu1 Cu1 55.875(15) 3_856 3_856 ?
I1 Cu1 Cu1 54.908(16) . 3_856 ?
I1 Cu1 Cu1 124.17(2) 3_756 3_856 ?
Cu1 Cu1 Cu1 89.72(3) 3_756 3_856 ?
Cu1 I1 Cu1 69.217(18) 3_856 . ?
Cu1 I1 Cu1 100.104(17) 3_856 3_756 ?
Cu1 I1 Cu1 62.555(18) . 3_756 ?
N1 C1 C2 122.7(3) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 120.1(4) . . ?
C1 C2 N2 119.2(3) . . ?
C3 C2 N2 120.7(3) . . ?
C4 C3 C2 118.4(3) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N3 C5 N1 117.2(3) . . ?
N3 C5 C4 121.2(4) . . ?
N1 C5 C4 121.5(4) . . ?
C1 N1 C5 117.7(3) . . ?
C1 N1 Cu1 117.3(2) . . ?
C5 N1 Cu1 124.7(2) . . ?
O1 N2 O2 122.5(4) . . ?
O1 N2 C2 119.1(3) . . ?
O2 N2 C2 118.5(4) . . ?
C5 N3 H3A 120.0 . . ?
C5 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
