# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global

_journal_coden_Cambridge         1350

loop_
_publ_author_name
'Wei-Yin Sun'
'Zhengshuai Bai'
'Man-Sheng Chen'
'Shui-Sheng Chen'
'Zhi Su'
'Jing Xu'

_publ_contact_author_name        'Wei-Yin Sun'
_publ_contact_author_email       SUNWY@NJU.EDU.CN

_publ_section_title              
;
Metal-Organic Frameworks with Six- and Four-Fold
Interpenetration and Their Photoluminescence and Adsorption Property
;

# Attachment 'sun-cif.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 723420'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H18 N8 Zn, 4(H2 O)'
_chemical_formula_sum            'C24 H26 N8 O4 Zn'
_chemical_formula_weight         555.90

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P42/n
_symmetry_space_group_name_Hall  ' -P 4bc'

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

_cell_length_a                   13.9822(13)
_cell_length_b                   13.9822(13)
_cell_length_c                   6.2233(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1216.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1258
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      20.26

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             576
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_process_details   'SADBAS (Bruker,2000)'

_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  'Bruker Smart Apex. CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5765
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         24.99
_reflns_number_total             1073
_reflns_number_gt                870
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Smart (Bruker,2000)'
_computing_cell_refinement       'Saintplus (Bruker.2000)'
_computing_data_reduction        'Saintplus (Bruker.2000)'
_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)+(0.0871P)²] 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         1073
_refine_ls_number_parameters     100
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1493
_refine_ls_wR_factor_gt          0.1408
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.103
_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
Zn1 Zn 0.7500 0.7500 1.2500 0.0394(4) Uani 1 4 d S . .
N1 N 0.6409(2) 0.7044(2) 1.0737(5) 0.0410(8) Uani 1 1 d . . .
N2 N 0.5549(3) 0.6275(3) 0.8355(6) 0.0432(9) Uani 0.50 1 d P . .
N100 N 0.4970(3) 0.6976(3) 0.9154(7) 0.0544(11) Uani 0.50 1 d P . .
O1 O 0.2777(19) 0.6934(17) 0.106(7) 0.214(17) Uani 0.36(2) 1 d PU . 1
O1' O 0.2905(12) 0.6927(12) -0.118(5) 0.265(11) Uani 0.64(2) 1 d PU . 2
C1 C 0.6406(3) 0.6328(3) 0.9295(7) 0.0464(10) Uani 1 1 d . . .
C2 C 0.5528(3) 0.7418(3) 1.0626(7) 0.0492(11) Uani 1 1 d . . .
C3 C 0.4970(3) 0.6976(3) 0.9154(7) 0.0544(11) Uani 0.50 1 d P . .
C4 C 0.5247(3) 0.5619(3) 0.6646(7) 0.0442(10) Uani 1 1 d . . .
C5 C 0.5555(3) 0.4672(3) 0.6684(8) 0.0533(12) Uani 1 1 d . . .
H5A H 0.5923 0.4449 0.7823 0.064 Uiso 1 1 calc R . .
C6 C 0.4689(3) 0.5932(3) 0.4973(7) 0.0492(11) Uani 1 1 d . . .
H6A H 0.4473 0.6561 0.4959 0.059 Uiso 1 1 calc R . .
C100 C 0.5549(3) 0.6275(3) 0.8355(6) 0.0432(9) Uani 0.50 1 d P . .
H1 H 0.699(3) 0.597(3) 0.919(7) 0.052 Uiso 1 1 d . . .
H2 H 0.541(3) 0.793(3) 1.155(8) 0.052 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
Zn1 0.0456(5) 0.0456(5) 0.0269(5) 0.000 0.000 0.000
N1 0.0413(19) 0.048(2) 0.0340(18) -0.0025(15) -0.0016(15) 0.0001(15)
N2 0.046(2) 0.048(2) 0.036(2) 0.0026(18) -0.0035(18) -0.0103(18)
N100 0.051(2) 0.055(2) 0.057(3) 0.003(2) -0.003(2) -0.002(2)
O1 0.203(18) 0.209(18) 0.23(2) 0.007(10) -0.023(9) 0.006(9)
O1' 0.234(12) 0.274(13) 0.287(16) -0.010(9) 0.006(9) 0.004(8)
C1 0.046(2) 0.054(3) 0.039(2) -0.005(2) -0.005(2) 0.001(2)
C2 0.053(3) 0.049(3) 0.045(3) -0.001(2) -0.004(2) -0.001(2)
C3 0.051(2) 0.055(2) 0.057(3) 0.003(2) -0.003(2) -0.002(2)
C4 0.044(2) 0.050(3) 0.039(2) 0.004(2) 0.000(2) -0.0106(19)
C5 0.056(3) 0.056(3) 0.048(3) 0.012(2) -0.012(2) -0.008(2)
C6 0.052(3) 0.047(2) 0.048(3) 0.005(2) -0.011(2) -0.009(2)
C100 0.046(2) 0.048(2) 0.036(2) 0.0026(18) -0.0035(18) -0.0103(18)

_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
Zn1 N1 1.984(3) . ?
Zn1 N1 1.984(3) 8_758 ?
Zn1 N1 1.984(3) 7_578 ?
Zn1 N1 1.984(3) 2_665 ?
N1 C2 1.341(5) . ?
N1 C1 1.345(5) . ?
N2 C1 1.335(6) . ?
N2 N100 1.365(5) . ?
N2 C4 1.466(6) . ?
N100 C2 1.353(6) . ?
O1 O1 1.76(4) 2_565 ?
C1 H1 0.96(4) . ?
C2 H2 0.94(5) . ?
C4 C6 1.373(6) . ?
C4 C5 1.392(6) . ?
C5 C6 1.376(6) 5_666 ?
C5 H5A 0.9300 . ?
C6 C5 1.376(6) 5_666 ?
C6 H6A 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
N1 Zn1 N1 107.81(9) . 8_758 ?
N1 Zn1 N1 107.81(9) . 7_578 ?
N1 Zn1 N1 112.86(18) 8_758 7_578 ?
N1 Zn1 N1 112.85(18) . 2_665 ?
N1 Zn1 N1 107.81(9) 8_758 2_665 ?
N1 Zn1 N1 107.81(9) 7_578 2_665 ?
C2 N1 C1 104.6(4) . . ?
C2 N1 Zn1 127.6(3) . . ?
C1 N1 Zn1 127.7(3) . . ?
C1 N2 N100 109.4(4) . . ?
C1 N2 C4 127.6(4) . . ?
N100 N2 C4 122.9(4) . . ?
C2 N100 N2 103.5(4) . . ?
N2 C1 N1 109.7(4) . . ?
N2 C1 H1 135(3) . . ?
N1 C1 H1 116(3) . . ?
N1 C2 N100 112.7(4) . . ?
N1 C2 H2 115(3) . . ?
N100 C2 H2 132(3) . . ?
C6 C4 C5 119.4(4) . . ?
C6 C4 N2 120.9(4) . . ?
C5 C4 N2 119.6(4) . . ?
C6 C5 C4 119.7(4) 5_666 . ?
C6 C5 H5A 120.2 5_666 . ?
C4 C5 H5A 120.2 . . ?
C4 C6 C5 120.9(4) . 5_666 ?
C4 C6 H6A 119.6 . . ?
C5 C6 H6A 119.6 5_666 . ?

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
N1 Zn1 N1 C2 125.4(4) 8_758 . . . ?
N1 Zn1 N1 C2 3.3(3) 7_578 . . . ?
N1 Zn1 N1 C2 -115.7(4) 2_665 . . . ?
N1 Zn1 N1 C1 -58.9(3) 8_758 . . . ?
N1 Zn1 N1 C1 178.9(4) 7_578 . . . ?
N1 Zn1 N1 C1 60.0(3) 2_665 . . . ?
C1 N2 N100 C2 -1.3(5) . . . . ?
C4 N2 N100 C2 -178.4(4) . . . . ?
N100 N2 C1 N1 1.0(5) . . . . ?
C4 N2 C1 N1 177.9(4) . . . . ?
C2 N1 C1 N2 -0.1(5) . . . . ?
Zn1 N1 C1 N2 -176.6(3) . . . . ?
C1 N1 C2 N100 -0.8(5) . . . . ?
Zn1 N1 C2 N100 175.7(3) . . . . ?
N2 N100 C2 N1 1.3(5) . . . . ?
C1 N2 C4 C6 -138.7(5) . . . . ?
N100 N2 C4 C6 37.8(6) . . . . ?
C1 N2 C4 C5 39.3(7) . . . . ?
N100 N2 C4 C5 -144.2(4) . . . . ?
C6 C4 C5 C6 1.2(7) . . . 5_666 ?
N2 C4 C5 C6 -176.8(4) . . . 5_666 ?
C5 C4 C6 C5 -1.2(7) . . . 5_666 ?
N2 C4 C6 C5 176.8(4) . . . 5_666 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.086

#====end

data_2
_database_code_depnum_ccdc_archive 'CCDC 723421'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H24 N8 O2 Cu, 2(Cl)'
_chemical_formula_sum            'C24 H24 Cl2 Cu N8 O2'
_chemical_formula_weight         590.93

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           Orthorhombic
_symmetry_space_group_name_H-M   ' Pban'
_symmetry_space_group_name_Hall  ' -P 2ab 2b'

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

_cell_length_a                   13.327(3)
_cell_length_b                   8.6627(19)
_cell_length_c                   11.100(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1281.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1220
_cell_measurement_theta_min      3.35
_cell_measurement_theta_max      22.78

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             598
_exptl_absorpt_coefficient_mu    1.100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_process_details   'SADBAS (Bruker,2000)'

_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  'Bruker Smart Apex. CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5825
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         25.00
_reflns_number_total             1136
_reflns_number_gt                893
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Smart (Bruker,2000)'
_computing_cell_refinement       'Saintplus (Bruker.2000)'
_computing_data_reduction        'Saintplus (Bruker.2000)'
_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)+(0.0681P)²+3.0267P] 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         1136
_refine_ls_number_parameters     86
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1698
_refine_ls_wR_factor_gt          0.1639
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_restrained_S_all      1.148
_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 0.0359(4) Uani 1 4 d S . .
N1 N 0.8559(3) 0.7420(5) 0.8708(3) 0.0351(10) Uani 1 1 d . . .
N2 N 0.9424(3) 0.6584(6) 0.7144(4) 0.0389(11) Uani 0.50 1 d P . .
N100 N 1.0007(4) 0.7607(7) 0.7731(4) 0.0508(14) Uani 0.50 1 d P . .
O1 O 0.7500 0.4666(7) 1.0000 0.079(2) Uani 1 2 d S . .
H1A H 0.7468 0.4350 0.9305 0.119 Uiso 0.50 1 d PR . .
Cl1 Cl 0.7500 0.2500 0.22935(19) 0.0567(6) Uani 1 2 d S . .
C1 C 0.8550(4) 0.6484(6) 0.7751(4) 0.0406(12) Uani 1 1 d . . .
H1 H 0.8016 0.5851 0.7536 0.049 Uiso 1 1 d R . .
C2 C 0.9454(4) 0.8121(7) 0.8674(5) 0.0498(14) Uani 1 1 d . . .
H2 H 0.9667 0.8860 0.9225 0.060 Uiso 1 1 d R . .
C3 C 1.0007(4) 0.7607(7) 0.7731(4) 0.0508(14) Uani 0.50 1 d P . .
H3 H 1.0609 0.7878 0.7548 0.061 Uiso 0.50 1 d PR . .
C4 C 0.9724(4) 0.5783(7) 0.6047(4) 0.0415(13) Uani 1 1 d . . .
C5 C 1.0719(4) 0.5657(8) 0.5728(5) 0.0567(16) Uani 1 1 d . . .
H5 H 1.1211 0.6092 0.6216 0.068 Uiso 1 1 d R . .
C6 C 0.9014(4) 0.5118(8) 0.5314(5) 0.0585(17) Uani 1 1 d . . .
H6 H 0.8340 0.5189 0.5526 0.070 Uiso 1 1 d R . .
C100 C 0.9424(3) 0.6584(6) 0.7144(4) 0.0389(11) Uani 0.50 1 d P . .

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 0.0395(7) 0.0464(8) 0.0220(6) 0.000 0.000 0.000
N1 0.035(2) 0.045(2) 0.026(2) -0.0020(19) 0.0035(17) -0.002(2)
N2 0.036(2) 0.046(3) 0.035(2) 0.004(2) 0.0026(19) -0.002(2)
N100 0.041(3) 0.073(4) 0.039(3) -0.001(3) 0.004(2) -0.020(3)
O1 0.149(7) 0.044(3) 0.044(3) 0.000 0.019(4) 0.000
Cl1 0.0653(14) 0.0597(13) 0.0453(11) 0.000 0.000 -0.0070(11)
C1 0.035(3) 0.047(3) 0.040(3) -0.003(2) 0.005(2) -0.005(2)
C2 0.054(3) 0.064(4) 0.031(3) -0.005(3) -0.001(2) -0.018(3)
C3 0.041(3) 0.073(4) 0.039(3) -0.001(3) 0.004(2) -0.020(3)
C4 0.037(3) 0.049(3) 0.038(3) 0.006(2) -0.001(2) -0.002(3)
C5 0.039(3) 0.082(5) 0.050(3) -0.011(3) -0.002(3) -0.009(3)
C6 0.032(3) 0.089(5) 0.054(3) -0.010(3) 0.005(3) -0.002(3)
C100 0.036(2) 0.046(3) 0.035(2) 0.004(2) 0.0026(19) -0.002(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 2.014(4) 2_665 ?
Cu1 N1 2.014(4) 3_567 ?
Cu1 N1 2.014(4) . ?
Cu1 N1 2.014(4) 4_657 ?
Cu1 O1 2.455(6) . ?
N1 C1 1.336(6) . ?
N1 C2 1.339(7) . ?
N2 N100 1.346(7) . ?
N2 C1 1.349(6) . ?
N2 C4 1.457(7) . ?
N100 C2 1.356(7) . ?
N100 H3 0.8600 . ?
O1 H1A 0.8200 . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C4 C6 1.375(8) . ?
C4 C5 1.377(7) . ?
C5 C6 1.384(8) 5_766 ?
C5 H5 0.9300 . ?
C6 C5 1.384(8) 5_766 ?
C6 H6 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
N1 Cu1 N1 176.1(2) 2_665 3_567 ?
N1 Cu1 N1 89.2(2) 2_665 . ?
N1 Cu1 N1 91.0(2) 3_567 . ?
N1 Cu1 N1 91.0(2) 2_665 4_657 ?
N1 Cu1 N1 89.2(2) 3_567 4_657 ?
N1 Cu1 N1 176.1(2) . 4_657 ?
N1 Cu1 O1 91.96(12) 2_665 . ?
N1 Cu1 O1 91.96(12) 3_567 . ?
N1 Cu1 O1 88.04(12) . . ?
N1 Cu1 O1 88.04(12) 4_657 . ?
C1 N1 C2 105.1(4) . . ?
C1 N1 Cu1 125.5(3) . . ?
C2 N1 Cu1 129.0(3) . . ?
N100 N2 C1 107.4(4) . . ?
N100 N2 C4 124.0(4) . . ?
C1 N2 C4 128.6(5) . . ?
N2 N100 C2 106.1(5) . . ?
N2 N100 H3 127.1 . . ?
C2 N100 H3 126.8 . . ?
N1 C1 N2 110.5(4) . . ?
N1 C1 H1 124.7 . . ?
N2 C1 H1 124.8 . . ?
N1 C2 N100 110.9(5) . . ?
N1 C2 H2 124.4 . . ?
N100 C2 H2 124.7 . . ?
C6 C4 C5 118.5(5) . . ?
C6 C4 N2 120.3(5) . . ?
C5 C4 N2 121.1(5) . . ?
C4 C5 C6 120.1(5) . 5_766 ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 120.1 5_766 . ?
C4 C6 C5 121.4(5) . 5_766 ?
C4 C6 H6 119.1 . . ?
C5 C6 H6 119.5 5_766 . ?

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
N1 Cu1 N1 C1 -48.2(4) 2_665 . . . ?
N1 Cu1 N1 C1 135.8(5) 3_567 . . . ?
N1 Cu1 N1 C1 43.8(4) 4_657 . . . ?
N1 Cu1 N1 C2 140.3(5) 2_665 . . . ?
N1 Cu1 N1 C2 -35.8(4) 3_567 . . . ?
N1 Cu1 N1 C2 -127.7(5) 4_657 . . . ?
C1 N2 N100 C2 -1.1(6) . . . . ?
C4 N2 N100 C2 178.3(5) . . . . ?
C2 N1 C1 N2 0.8(6) . . . . ?
Cu1 N1 C1 N2 -172.4(3) . . . . ?
N100 N2 C1 N1 0.2(6) . . . . ?
C4 N2 C1 N1 -179.1(5) . . . . ?
C1 N1 C2 N100 -1.5(6) . . . . ?
Cu1 N1 C2 N100 171.4(4) . . . . ?
N2 N100 C2 N1 1.6(7) . . . . ?
N100 N2 C4 C6 -161.1(6) . . . . ?
C1 N2 C4 C6 18.1(9) . . . . ?
N100 N2 C4 C5 19.7(8) . . . . ?
C1 N2 C4 C5 -161.1(6) . . . . ?
C6 C4 C5 C6 0.4(10) . . . 5_766 ?
N2 C4 C5 C6 179.6(6) . . . 5_766 ?
C5 C4 C6 C5 -0.4(11) . . . 5_766 ?
N2 C4 C6 C5 -179.6(6) . . . 5_766 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.731
_refine_diff_density_min         -1.396
_refine_diff_density_rms         0.085


