# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Socety of Chemistry 2008

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Ming-Liang Tong'
_publ_contact_author_email       TONGML@MAIL.SYSU.EDU.CN

_publ_section_title              
;
Two New 3D Hybrid Networks of Moganite and CsCl
Topology Constructed with Copper(I/I,II) Halides and N,N'-Spacers
;
loop_
_publ_author_name
'Ming-Liang Tong.'
'Hong-Qing Hao.'
'Wen-Ting Liu.'
'Jing Wang.'

# Attachment 'CIF_B803728K.cif'

data_complex1
_database_code_depnum_ccdc_archive 'CCDC 262598'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H16 Cl Cu2 N5 O3'
_chemical_formula_weight         536.91

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   C222

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

_cell_length_a                   15.083(2)
_cell_length_b                   20.531(3)
_cell_length_c                   3.6656(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1135.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             540
_exptl_absorpt_coefficient_mu    2.022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_T_max  0.724
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            2258
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         25.96
_reflns_number_total             1117
_reflns_number_gt                944
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART, 1998.'
_computing_cell_refinement       'SAINT-PLUS, Ver. 6.0, 1997'
_computing_data_reduction        'SAINT-PLUS, Ver. 6.0, 1997'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP, Ver. 6.10, Bruker AXS Inc., 2000'
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998'

_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)+(0.1360P)²+0.0337P] 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   0.01(6)
_refine_ls_number_reflns         1117
_refine_ls_number_parameters     82
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.2075
_refine_ls_wR_factor_gt          0.1986
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_restrained_S_all      1.188
_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 0.62178(8) 0.5000 -0.5000 0.0688(6) Uani 1 2 d S . .
Cl1 Cl 0.5000 0.5000 0.0000 0.0412(6) Uani 1 4 d S . .
N1 N 0.6691(3) 0.5889(2) -0.5342(17) 0.0477(11) Uani 1 1 d . . .
C1 C 0.6183(4) 0.6384(3) -0.6426(18) 0.0481(14) Uani 1 1 d . . .
H1 H 0.5604 0.6295 -0.7143 0.058 Uiso 1 1 calc R . .
C2 C 0.6471(4) 0.7015(3) -0.6537(17) 0.0421(13) Uani 1 1 d . . .
H2 H 0.6095 0.7343 -0.7351 0.051 Uiso 1 1 calc R . .
C3 C 0.7319(4) 0.7163(2) -0.5440(19) 0.0408(13) Uani 1 1 d . . .
C4 C 0.7859(4) 0.6640(3) -0.4321(17) 0.0468(15) Uani 1 1 d . . .
H4 H 0.8445 0.6713 -0.3635 0.056 Uiso 1 1 calc R . .
C5 C 0.7512(4) 0.6024(3) -0.4255(17) 0.0514(16) Uani 1 1 d . . .
H5 H 0.7865 0.5684 -0.3413 0.062 Uiso 1 1 calc R . .
N2 N 1.0000 0.6174(9) 0.0000 0.29(3) Uani 0.50 2 d SPDU . .
O1 O 1.000(4) 0.5829(12) 0.322(5) 0.265(15) Uani 0.50 1 d PDU . .
O2 O 1.0000 0.6831(7) 0.0000 0.073(4) Uani 0.50 2 d SPDU . .


_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 1.964(5) . ?
Cu1 N1 1.964(5) 4_564 ?
Cu1 Cl1 2.5948(9) 1_554 ?
Cu1 Cl1 2.5948(9) . ?
Cl1 Cu1 2.5948(9) 2_665 ?
Cl1 Cu1 2.5948(9) 1_556 ?
Cl1 Cu1 2.5948(9) 2_666 ?
N1 C5 1.329(8) . ?
N1 C1 1.333(8) . ?
C1 C2 1.368(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.375(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.408(8) . ?
C3 C3 1.487(9) 6_665 ?
C4 C5 1.371(8) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
N2 O2 1.349(10) . ?
N2 O1 1.377(10) 3_755 ?
N2 O1 1.377(10) . ?
O1 O1 1.30(4) 3_756 ?

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 137.4(3) . 4_564 ?
N1 Cu1 Cl1 102.26(16) . 1_554 ?
N1 Cu1 Cl1 107.60(17) 4_564 1_554 ?
N1 Cu1 Cl1 107.60(17) . . ?
N1 Cu1 Cl1 102.26(16) 4_564 . ?
Cl1 Cu1 Cl1 89.87(4) 1_554 . ?
Cu1 Cl1 Cu1 180.0 2_665 1_556 ?
Cu1 Cl1 Cu1 89.87(4) 2_665 2_666 ?
Cu1 Cl1 Cu1 90.13(4) 1_556 2_666 ?
Cu1 Cl1 Cu1 90.13(4) 2_665 . ?
Cu1 Cl1 Cu1 89.87(4) 1_556 . ?
Cu1 Cl1 Cu1 180.0 2_666 . ?
C5 N1 C1 117.8(5) . . ?
C5 N1 Cu1 120.8(4) . . ?
C1 N1 Cu1 121.2(4) . . ?
N1 C1 C2 123.3(6) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 119.7(5) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 117.1(5) . . ?
C2 C3 C3 123.1(6) . 6_665 ?
C4 C3 C3 119.8(6) . 6_665 ?
C5 C4 C3 119.2(5) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 122.9(6) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
O2 N2 O1 121.0(14) . 3_755 ?
O2 N2 O1 121.0(14) . . ?
O1 N2 O1 118(3) 3_755 . ?
O1 O1 N2 149.0(14) 3_756 . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.96
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.627
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.183

#=================================================END
data_complex2
_database_code_depnum_ccdc_archive 'CCDC 680163'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H74 Cl2 Cu4 N8 O13'
_chemical_formula_weight         1536.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/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                   15.5963(2)
_cell_length_b                   9.19440(10)
_cell_length_c                   24.2176(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.4740(10)
_cell_angle_gamma                90.00
_cell_volume                     3403.37(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1584
_exptl_absorpt_coefficient_mu    2.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6880
_exptl_absorpt_correction_T_max  0.9235
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Gemini S Ultra'
_diffrn_measurement_method       'ω and π scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17281
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.72
_diffrn_reflns_theta_max         59.96
_reflns_number_total             5008
_reflns_number_gt                3770
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_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)+(0.0749P)²+1.7590P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    geom
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5008
_refine_ls_number_parameters     523
_refine_ls_number_restraints     159
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1311
_refine_ls_wR_factor_gt          0.1245
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.555
_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 0.37434(8) 0.51657(10) -0.02292(4) 0.0745(4) Uani 1 1 d . . .
Cu2 Cu 0.32090(6) 0.27647(8) 0.04411(3) 0.0454(3) Uani 1 1 d . . .
Cl1 Cl 0.47531(9) 0.34615(13) 0.04260(5) 0.0424(3) Uani 1 1 d . . .
N1 N 0.3406(4) 0.6626(5) 0.0274(2) 0.0604(15) Uani 1 1 d . . .
N2 N 0.2042(3) 0.8800(4) 0.39180(16) 0.0346(10) Uani 1 1 d . . .
N3 N 0.2986(3) 0.1277(4) -0.01247(16) 0.0381(10) Uani 1 1 d . . .
N4 N 0.1588(3) -0.0786(5) -0.40371(17) 0.0435(11) Uani 1 1 d . . .
C1 C 0.2594(5) 0.6776(7) 0.0349(3) 0.0671(19) Uani 1 1 d . . .
H1 H 0.2171 0.6154 0.0152 0.080 Uiso 1 1 calc R . .
C2 C 0.2328(5) 0.7809(7) 0.0704(3) 0.0645(18) Uani 1 1 d . . .
H2 H 0.1747 0.7866 0.0740 0.077 Uiso 1 1 calc R . .
C3 C 0.2944(5) 0.8736(6) 0.1000(2) 0.0516(16) Uani 1 1 d . . .
C4 C 0.3787(5) 0.8566(7) 0.0924(3) 0.0629(18) Uani 1 1 d . . .
H4 H 0.4227 0.9163 0.1118 0.075 Uiso 1 1 calc R . .
C5 C 0.3989(5) 0.7524(7) 0.0563(3) 0.066(2) Uani 1 1 d . . .
H5 H 0.4566 0.7446 0.0520 0.079 Uiso 1 1 calc R . .
C6 C 0.2704(5) 0.9902(6) 0.1377(2) 0.0553(16) Uani 1 1 d U . .
H6A H 0.2156 1.0345 0.1195 0.066 Uiso 1 1 calc R . .
H6B H 0.3150 1.0652 0.1430 0.066 Uiso 1 1 calc R . .
C7 C 0.2611(4) 0.9316(6) 0.1953(2) 0.0424(13) Uani 1 1 d . . .
H7A H 0.3139 0.8793 0.2121 0.051 Uiso 1 1 calc R . .
H7B H 0.2125 0.8640 0.1906 0.051 Uiso 1 1 calc R . .
C8 C 0.2457(4) 1.0550(5) 0.2344(2) 0.0433(13) Uani 1 1 d . . .
H8A H 0.2957 1.1199 0.2404 0.052 Uiso 1 1 calc R . .
H8B H 0.1947 1.1104 0.2165 0.052 Uiso 1 1 calc R . .
C9 C 0.2317(3) 0.9999(5) 0.2905(2) 0.0342(11) Uani 1 1 d . . .
C10 C 0.1527(3) 1.0123(6) 0.3066(2) 0.0389(12) Uani 1 1 d . . .
H10 H 0.1069 1.0622 0.2840 0.047 Uiso 1 1 calc R . .
C11 C 0.1417(4) 0.9501(6) 0.3565(2) 0.0405(12) Uani 1 1 d . . .
H11 H 0.0870 0.9578 0.3661 0.049 Uiso 1 1 calc R . .
C12 C 0.2823(4) 0.8733(6) 0.3771(2) 0.0436(13) Uani 1 1 d . . .
H12 H 0.3282 0.8278 0.4014 0.052 Uiso 1 1 calc R . .
C13 C 0.2975(4) 0.9306(6) 0.3278(2) 0.0449(13) Uani 1 1 d . . .
H13 H 0.3529 0.9227 0.3194 0.054 Uiso 1 1 calc R . .
C14 C 0.3636(4) 0.0723(6) -0.0345(2) 0.0468(14) Uani 1 1 d . . .
H14 H 0.4193 0.1113 -0.0232 0.056 Uiso 1 1 calc R . .
C15 C 0.3525(4) -0.0388(6) -0.0729(2) 0.0463(14) Uani 1 1 d . . .
H15 H 0.4001 -0.0737 -0.0867 0.056 Uiso 1 1 calc R . .
C16 C 0.2704(4) -0.0994(5) -0.0913(2) 0.0396(12) Uani 1 1 d . . .
C17 C 0.2034(4) -0.0418(6) -0.0692(2) 0.0497(14) Uani 1 1 d . . .
H17 H 0.1470 -0.0779 -0.0806 0.060 Uiso 1 1 calc R . .
C18 C 0.2190(4) 0.0692(6) -0.0302(2) 0.0479(14) Uani 1 1 d . . .
H18 H 0.1724 0.1050 -0.0156 0.057 Uiso 1 1 calc R . .
C19 C 0.2568(4) -0.2188(5) -0.1347(2) 0.0460(14) Uani 1 1 d . . .
H19A H 0.2085 -0.2799 -0.1291 0.055 Uiso 1 1 calc R . .
H19B H 0.3089 -0.2787 -0.1299 0.055 Uiso 1 1 calc R . .
C20 C 0.2370(4) -0.1565(5) -0.19425(19) 0.0379(12) Uani 1 1 d . . .
H20A H 0.2843 -0.0923 -0.1991 0.046 Uiso 1 1 calc R . .
H20B H 0.1838 -0.0993 -0.1992 0.046 Uiso 1 1 calc R . .
C21 C 0.2261(4) -0.2755(6) -0.2394(2) 0.0424(13) Uani 1 1 d . . .
H21A H 0.2803 -0.3296 -0.2358 0.051 Uiso 1 1 calc R . .
H21B H 0.1807 -0.3426 -0.2336 0.051 Uiso 1 1 calc R . .
C22 C 0.2024(3) -0.2120(5) -0.2974(2) 0.0347(11) Uani 1 1 d . . .
C23 C 0.2622(4) -0.1990(7) -0.3323(2) 0.0511(15) Uani 1 1 d . . .
H23 H 0.3186 -0.2353 -0.3209 0.061 Uiso 1 1 calc R . .
C24 C 0.2381(4) -0.1324(7) -0.3841(2) 0.0548(17) Uani 1 1 d . . .
H24 H 0.2798 -0.1246 -0.4066 0.066 Uiso 1 1 calc R . .
C25 C 0.1015(4) -0.0913(6) -0.3698(2) 0.0434(13) Uani 1 1 d . . .
H25 H 0.0454 -0.0551 -0.3824 0.052 Uiso 1 1 calc R . .
C26 C 0.1203(3) -0.1544(6) -0.3176(2) 0.0411(12) Uani 1 1 d . . .
H26 H 0.0777 -0.1585 -0.2957 0.049 Uiso 1 1 calc R . .
O1W O 0.0404(4) 0.1042(6) 0.0444(2) 0.0962(17) Uani 1 1 d . . .
O2W O 0.0025(7) 0.2999(10) -0.0313(3) 0.072(3) Uani 0.50 1 d P A 1
O3W O 0.0920(5) 0.5489(9) -0.0384(3) 0.058(2) Uani 0.50 1 d P B 1
O1 O 0.0116(5) 0.6864(9) -0.1341(3) 0.0480(19) Uani 0.50 1 d PDU C 1
O2 O -0.0022(5) 0.7863(8) -0.2189(3) 0.0430(18) Uani 0.50 1 d PDU C 1
O3 O -0.0140(6) 0.1324(8) -0.1284(3) 0.061(2) Uani 0.50 1 d PDU C 1
O4 O 0.0194(6) 0.0102(7) -0.1980(3) 0.053(2) Uani 0.50 1 d PDU C 1
C27 C 0.0082(6) 0.5271(7) -0.2129(3) 0.032(2) Uani 0.50 1 d PD C 1
C28 C 0.0101(3) 0.4026(4) -0.18122(17) 0.0364(12) Uani 0.50 1 d PD C 1
H28 H 0.0146 0.4079 -0.1424 0.044 Uiso 0.50 1 calc PR C 1
C29 C 0.0053(6) 0.2713(6) -0.2079(3) 0.033(2) Uani 0.50 1 d PD C 1
C30 C 0.0137(6) 0.2585(8) -0.2625(3) 0.036(2) Uani 0.50 1 d PD C 1
H30 H 0.0182 0.1676 -0.2785 0.043 Uiso 0.50 1 calc PR C 1
C31 C 0.0154(7) 0.3833(8) -0.2934(3) 0.044(3) Uani 0.50 1 d PD C 1
H31 H 0.0184 0.3772 -0.3313 0.053 Uiso 0.50 1 calc PR C 1
C32 C 0.0127(7) 0.5166(8) -0.2687(3) 0.038(2) Uani 0.50 1 d PD C 1
H32 H 0.0139 0.6006 -0.2899 0.045 Uiso 0.50 1 calc PR C 1
C33 C 0.0113(3) 0.6753(5) -0.1821(2) 0.0402(13) Uani 0.50 1 d PD C 1
C34 C 0.0071(4) 0.1210(7) -0.1806(2) 0.067(2) Uani 0.50 1 d PD C 1
O4W O 0.0177(10) 0.3256(15) -0.3365(6) 0.127(5) Uani 0.50 1 d P D 2
O1' O 0.0014(6) 0.6830(10) -0.2300(4) 0.061(2) Uani 0.50 1 d PDU E 2
O2' O 0.0245(6) 0.7863(9) -0.1453(3) 0.055(2) Uani 0.50 1 d PDU E 2
O3' O 0.0272(6) 0.1341(8) -0.2332(3) 0.060(2) Uani 0.50 1 d PDU E 2
O4' O -0.0087(6) 0.0098(8) -0.1658(4) 0.047(2) Uani 0.50 1 d PDU E 2
C27' C 0.0224(6) 0.5283(8) -0.1487(3) 0.035(2) Uani 0.50 1 d PD E 2
C28' C 0.0101(3) 0.4026(4) -0.18122(17) 0.0364(12) Uani 0.50 1 d PD E 2
H28' H -0.0011 0.4066 -0.2204 0.044 Uiso 0.50 1 calc PR E 2
C29' C 0.0153(6) 0.2736(7) -0.1533(3) 0.038(2) Uani 0.50 1 d PD E 2
C30' C 0.0181(7) 0.2619(9) -0.0964(3) 0.043(3) Uani 0.50 1 d PD E 2
H30' H 0.0142 0.1716 -0.0797 0.051 Uiso 0.50 1 calc PR E 2
C31' C 0.0268(7) 0.3869(8) -0.0649(4) 0.043(3) Uani 0.50 1 d PD E 2
H31' H 0.0313 0.3819 -0.0260 0.051 Uiso 0.50 1 calc PR E 2
C32' C 0.0288(6) 0.5211(8) -0.0910(3) 0.038(2) Uani 0.50 1 d PD E 2
H32' H 0.0345 0.6060 -0.0697 0.046 Uiso 0.50 1 calc PR E 2
C33' C 0.0113(3) 0.6753(5) -0.1821(2) 0.0402(13) Uani 0.50 1 d PD E 2
C34' C 0.0071(4) 0.1210(7) -0.1806(2) 0.067(2) Uani 0.50 1 d PD E 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 1.955(5) . ?
Cu1 N4 1.956(4) 2_554 ?
Cu1 Cl1 2.5414(17) . ?
Cu1 Cu2 2.9566(12) . ?
Cu2 N3 1.918(4) . ?
Cu2 N2 1.926(4) 2_545 ?
Cu2 Cl1 2.4994(15) . ?
N1 C5 1.320(9) . ?
N1 C1 1.321(9) . ?
N2 C11 1.328(6) . ?
N2 C12 1.337(7) . ?
N2 Cu2 1.926(4) 2 ?
N3 C14 1.336(7) . ?
N3 C18 1.344(7) . ?
N4 C24 1.329(8) . ?
N4 C25 1.333(6) . ?
N4 Cu1 1.956(4) 2_544 ?
C1 C2 1.398(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.374(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(9) . ?
C3 C6 1.503(7) . ?
C4 C5 1.375(8) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.528(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.528(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.506(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.369(7) . ?
C9 C13 1.381(7) . ?
C10 C11 1.380(7) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.367(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.369(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.386(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.371(8) . ?
C16 C19 1.504(7) . ?
C17 C18 1.378(8) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.526(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.532(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.497(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C26 1.382(7) . ?
C22 C23 1.384(7) . ?
C23 C24 1.379(9) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.368(7) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
O1 C33 1.166(9) . ?
O2 C33 1.343(9) . ?
O3 C34 1.371(8) . ?
O4 C34 1.134(8) . ?
C27 C32 1.371(8) . ?
C27 C28 1.375(7) . ?
C27 C33 1.549(8) . ?
C28 C29 1.364(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.360(8) . ?
C29 C34 1.530(8) . ?
C30 C31 1.373(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.367(8) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C27' C32' 1.381(8) . ?
C29' C30' 1.375(8) . ?
C30' C31' 1.372(8) . ?
C30' H30' 0.9300 . ?
C31' C32' 1.391(8) . ?
C31' H31' 0.9300 . ?
C32' H32' 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 N4 145.0(2) . 2_554 ?
N1 Cu1 Cl1 104.16(15) . . ?
N4 Cu1 Cl1 108.06(13) 2_554 . ?
N1 Cu1 Cu2 91.74(15) . . ?
N4 Cu1 Cu2 96.44(13) 2_554 . ?
Cl1 Cu1 Cu2 53.43(4) . . ?
N3 Cu2 N2 153.02(18) . 2_545 ?
N3 Cu2 Cl1 102.14(14) . . ?
N2 Cu2 Cl1 103.64(13) 2_545 . ?
N3 Cu2 Cu1 99.84(12) . . ?
N2 Cu2 Cu1 101.41(12) 2_545 . ?
Cl1 Cu2 Cu1 54.75(4) . . ?
Cu2 Cl1 Cu1 71.82(5) . . ?
C5 N1 C1 116.1(5) . . ?
C5 N1 Cu1 121.1(5) . . ?
C1 N1 Cu1 122.8(5) . . ?
C11 N2 C12 116.3(4) . . ?
C11 N2 Cu2 121.2(3) . 2 ?
C12 N2 Cu2 122.2(3) . 2 ?
C14 N3 C18 116.5(4) . . ?
C14 N3 Cu2 120.9(4) . . ?
C18 N3 Cu2 122.6(4) . . ?
C24 N4 C25 115.9(5) . . ?
C24 N4 Cu1 123.3(4) . 2_544 ?
C25 N4 Cu1 120.7(4) . 2_544 ?
N1 C1 C2 124.3(7) . . ?
N1 C1 H1 117.8 . . ?
C2 C1 H1 117.8 . . ?
C3 C2 C1 118.7(7) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C4 C3 C2 116.6(5) . . ?
C4 C3 C6 121.6(6) . . ?
C2 C3 C6 121.8(6) . . ?
C3 C4 C5 120.8(7) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
N1 C5 C4 123.5(7) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C3 C6 C7 112.5(4) . . ?
C3 C6 H6A 109.1 . . ?
C7 C6 H6A 109.1 . . ?
C3 C6 H6B 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C6 C7 C8 111.1(4) . . ?
C6 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C9 C8 C7 112.2(4) . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C13 116.4(4) . . ?
C10 C9 C8 121.9(5) . . ?
C13 C9 C8 121.7(5) . . ?
C9 C10 C11 119.4(5) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
N2 C11 C10 124.2(5) . . ?
N2 C11 H11 117.9 . . ?
C10 C11 H11 117.9 . . ?
N2 C12 C13 122.6(5) . . ?
N2 C12 H12 118.7 . . ?
C13 C12 H12 118.7 . . ?
C12 C13 C9 121.0(5) . . ?
C12 C13 H13 119.5 . . ?
C9 C13 H13 119.5 . . ?
N3 C14 C15 123.5(5) . . ?
N3 C14 H14 118.2 . . ?
C15 C14 H14 118.2 . . ?
C14 C15 C16 120.2(5) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 116.5(5) . . ?
C17 C16 C19 122.8(5) . . ?
C15 C16 C19 120.7(5) . . ?
C16 C17 C18 120.6(5) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
N3 C18 C17 122.8(5) . . ?
N3 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C16 C19 C20 111.1(4) . . ?
C16 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
C16 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 C21 112.3(4) . . ?
C19 C20 H20A 109.1 . . ?
C21 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
C21 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
C22 C21 C20 111.2(4) . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C26 C22 C23 116.0(5) . . ?
C26 C22 C21 121.4(4) . . ?
C23 C22 C21 122.4(5) . . ?
C24 C23 C22 120.0(5) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
N4 C24 C23 123.7(5) . . ?
N4 C24 H24 118.1 . . ?
C23 C24 H24 118.1 . . ?
N4 C25 C26 124.1(5) . . ?
N4 C25 H25 118.0 . . ?
C26 C25 H25 118.0 . . ?
C25 C26 C22 120.2(5) . . ?
C25 C26 H26 119.9 . . ?
C22 C26 H26 119.9 . . ?
C32 C27 C28 119.5(5) . . ?
C32 C27 C33 122.3(5) . . ?
C28 C27 C33 117.9(5) . . ?
C29 C28 C27 118.7(4) . . ?
C29 C28 H28 120.7 . . ?
C27 C28 H28 120.7 . . ?
C30 C29 C28 122.0(5) . . ?
C30 C29 C34 110.2(5) . . ?
C28 C29 C34 126.9(5) . . ?
C29 C30 C31 118.2(5) . . ?
C29 C30 H30 120.9 . . ?
C31 C30 H30 120.9 . . ?
C32 C31 C30 120.4(5) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C27 120.4(5) . . ?
C31 C32 H32 119.8 . . ?
C27 C32 H32 119.8 . . ?
O1 C33 O2 124.3(7) . . ?
O1 C33 C27 123.4(6) . . ?
O2 C33 C27 111.3(5) . . ?
O4 C34 O3 120.1(8) . . ?
O4 C34 C29 129.8(7) . . ?
O3 C34 C29 110.0(5) . . ?
C31' C30' C29' 118.2(7) . . ?
C31' C30' H30' 120.9 . . ?
C29' C30' H30' 120.9 . . ?
C30' C31' C32' 119.9(7) . . ?
C30' C31' H31' 120.0 . . ?
C32' C31' H31' 120.0 . . ?
C27' C32' C31' 119.9(7) . . ?
C27' C32' H32' 120.0 . . ?
C31' C32' H32' 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        59.96
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.720
_refine_diff_density_min         -1.118
_refine_diff_density_rms         0.063

#_eof
#End of Crystallographic Information File


