Supplementary Material (ESI) for Chemical Communications
This journal is © The Royal Society of Chemistry 2004

data_global

_journal_coden_Cambridge         182
_journal_volume                  ?
_journal_year                    ?
_journal_page_first              ?

_publ_requested_journal          'Chemical Communications'

loop_
_publ_author_name
'Tim, Hubin'
'Stephen J. Archibald'
'Adam J. Bridgeman'
'Christopher J. Empson'
'Caleb M. May'

_publ_contact_author_name        'Tim Hubin'
_publ_contact_author_address     
;
McPherson College
Department of Natural Science
McPherson
Kansas 67460
UNITED STATES OF AMERICA
;

_publ_contact_author_email       HUBINT@MCPHERSON.EDU

_publ_section_title              
;
Rigidity extremes in coordination chemistry: a fine
energetic balance in the isolation of a trapped ligand inversion
intermediate
;

data_sja68
_database_code_depnum_ccdc_archive 'CCDC 238909'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H34 Cl2 Cu N4'
_chemical_formula_weight         440.93

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/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                   8.5250(8)
_cell_length_b                   18.9082(17)
_cell_length_c                   12.7881(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.997(8)
_cell_angle_gamma                90.00
_cell_volume                     2041.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             932
_exptl_absorpt_coefficient_mu    1.341
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(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  'Stoe IPDSII image plate'
_diffrn_measurement_method       
'275 frames at 1^o intervals, exposure time 1 minute'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            45368
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.64
_diffrn_reflns_theta_max         34.72
_reflns_number_total             8731
_reflns_number_gt                5636
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       X-AREA
_computing_cell_refinement       X-AREA
_computing_data_reduction        X-RED
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP II (Johnson, 1976)'
_computing_publication_material  'SHELXL 97 (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0483P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/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     SHELXL
_refine_ls_extinction_coef       0.0066(5)
_refine_ls_extinction_expression Fc^*^==kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         8731
_refine_ls_number_parameters     261
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0856
_refine_ls_wR_factor_gt          0.0792
_refine_ls_goodness_of_fit_ref   0.853
_refine_ls_restrained_S_all      0.853
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.004

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
Cl1 Cl 0.34837(4) 0.29471(3) 0.37576(3) 0.02897(9) Uani 1 1 d . . .
Cl2 Cl 0.65010(4) 0.23609(2) 0.24851(3) 0.02466(8) Uani 1 1 d . . .
N1 N 0.81721(13) 0.20931(6) 0.49577(10) 0.0170(2) Uani 1 1 d . . .
N2 N 0.77577(13) 0.34148(7) 0.47165(10) 0.0172(2) Uani 1 1 d . . .
N3 N 0.70665(14) 0.36410(7) 0.64972(10) 0.0193(2) Uani 1 1 d . . .
N4 N 0.59186(13) 0.22874(7) 0.57160(10) 0.0172(2) Uani 1 1 d . . .
C1 C 0.76500(14) 0.24291(7) 0.59102(10) 0.0159(2) Uani 1 1 d . . .
H1 H 0.8166 0.2208 0.6582 0.019(4) Uiso 1 1 calc R . .
C2 C 0.79914(15) 0.32241(7) 0.58677(11) 0.0166(2) Uani 1 1 d . . .
H2 H 0.9134 0.3299 0.6147 0.014(4) Uiso 1 1 calc R . .
C3 C 0.96230(15) 0.24315(8) 0.46789(12) 0.0203(3) Uani 1 1 d . . .
H3A H 1.0027 0.2160 0.4110 0.021(5) Uiso 1 1 calc R . .
H3B H 1.0455 0.2439 0.5302 0.016(4) Uiso 1 1 calc R . .
C4 C 0.92217(16) 0.31889(8) 0.43066(12) 0.0198(3) Uani 1 1 d . . .
H4A H 1.0106 0.3510 0.4571 0.035(6) Uiso 1 1 calc R . .
H4B H 0.9060 0.3208 0.3525 0.017(4) Uiso 1 1 calc R . .
C5 C 0.73918(18) 0.41834(8) 0.45831(12) 0.0216(3) Uani 1 1 d . . .
H5 H 0.6233 0.4241 0.4613 0.024(5) Uiso 1 1 calc R . .
C6 C 0.8269(2) 0.45970(9) 0.55159(13) 0.0255(3) Uani 1 1 d . . .
H6A H 0.8125 0.5111 0.5386 0.032(5) Uiso 1 1 calc R . .
H6B H 0.9416 0.4491 0.5584 0.029(5) Uiso 1 1 calc R . .
C7 C 0.76290(19) 0.43946(8) 0.65540(13) 0.0240(3) Uani 1 1 d . . .
C8 C 0.53620(17) 0.34988(8) 0.62799(13) 0.0219(3) Uani 1 1 d . . .
H8A H 0.4952 0.3645 0.5549 0.024(5) Uiso 1 1 calc R . .
H8B H 0.4799 0.3775 0.6770 0.019(4) Uiso 1 1 calc R . .
C9 C 0.50642(17) 0.27200(9) 0.64158(13) 0.0223(3) Uani 1 1 d . . .
H9A H 0.5413 0.2584 0.7159 0.030(5) Uiso 1 1 calc R . .
H9B H 0.3914 0.2625 0.6255 0.024(5) Uiso 1 1 calc R . .
C10 C 0.56697(17) 0.15124(8) 0.59064(13) 0.0217(3) Uani 1 1 d . . .
H10 H 0.6143 0.1395 0.6646 0.019(5) Uiso 1 1 calc R . .
C11 C 0.65099(18) 0.10781(8) 0.51415(13) 0.0233(3) Uani 1 1 d . . .
H11A H 0.5883 0.1109 0.4431 0.025(5) Uiso 1 1 calc R . .
H11B H 0.6516 0.0576 0.5364 0.029(5) Uiso 1 1 calc R . .
C12 C 0.82194(17) 0.12998(8) 0.50558(12) 0.0209(3) Uani 1 1 d . . .
C13 C 0.7700(2) 0.44535(9) 0.35057(14) 0.0276(3) Uani 1 1 d . . .
H13A H 0.7105 0.4166 0.2949 0.026(5) Uiso 1 1 calc R . .
H13B H 0.8835 0.4421 0.3456 0.030(5) Uiso 1 1 calc R . .
H13C H 0.7359 0.4948 0.3421 0.031(5) Uiso 1 1 calc R . .
C14 C 0.8937(2) 0.44497(10) 0.75002(14) 0.0312(4) Uani 1 1 d . . .
H14A H 0.9802 0.4126 0.7400 0.032(5) Uiso 1 1 calc R . .
H14B H 0.8507 0.4322 0.8147 0.035(6) Uiso 1 1 calc R . .
H14C H 0.9339 0.4936 0.7559 0.044(7) Uiso 1 1 calc R . .
C15 C 0.6290(2) 0.49015(10) 0.67215(16) 0.0335(4) Uani 1 1 d . . .
H15A H 0.5445 0.4870 0.6119 0.040(6) Uiso 1 1 calc R . .
H15B H 0.6699 0.5386 0.6782 0.039(6) Uiso 1 1 calc R . .
H15C H 0.5867 0.4773 0.7370 0.038(6) Uiso 1 1 calc R . .
C16 C 0.39115(19) 0.13220(10) 0.57622(15) 0.0305(4) Uani 1 1 d . . .
H16A H 0.3376 0.1599 0.6256 0.056(8) Uiso 1 1 calc R . .
H16B H 0.3791 0.0817 0.5902 0.052(7) Uiso 1 1 calc R . .
H16C H 0.3439 0.1428 0.5036 0.041(6) Uiso 1 1 calc R . .
C17 C 0.8681(2) 0.09706(9) 0.40432(15) 0.0291(3) Uani 1 1 d . . .
H17A H 0.9772 0.1104 0.3971 0.042(6) Uiso 1 1 calc R . .
H17B H 0.7965 0.1144 0.3431 0.046(7) Uiso 1 1 calc R . .
H17C H 0.8602 0.0455 0.4082 0.047(7) Uiso 1 1 calc R . .
C18 C 0.9382(2) 0.10471(9) 0.60066(14) 0.0272(3) Uani 1 1 d . . .
H18A H 1.0457 0.1199 0.5924 0.053(7) Uiso 1 1 calc R . .
H18B H 0.9349 0.0530 0.6048 0.039(6) Uiso 1 1 calc R . .
H18C H 0.9083 0.1251 0.6655 0.049(7) Uiso 1 1 calc R . .
Cu1 Cu 0.597026(18) 0.252908(10) 0.413185(14) 0.01688(5) 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
Cl1 0.01911(15) 0.0479(2) 0.01900(17) -0.00060(16) -0.00042(12) 0.00794(15)
Cl2 0.01886(13) 0.0420(2) 0.01320(14) -0.00095(14) 0.00256(11) -0.00226(13)
N1 0.0167(5) 0.0200(6) 0.0148(5) -0.0005(4) 0.0040(4) 0.0011(4)
N2 0.0170(5) 0.0210(6) 0.0138(5) 0.0019(4) 0.0028(4) -0.0001(4)
N3 0.0209(5) 0.0210(6) 0.0162(6) -0.0014(5) 0.0036(4) 0.0025(4)
N4 0.0147(5) 0.0216(5) 0.0157(5) -0.0004(4) 0.0033(4) -0.0004(4)
C1 0.0152(5) 0.0216(6) 0.0108(5) 0.0004(5) 0.0016(4) 0.0010(5)
C2 0.0154(5) 0.0206(6) 0.0135(6) 0.0008(5) 0.0017(4) 0.0012(4)
C3 0.0140(5) 0.0298(8) 0.0180(6) 0.0007(6) 0.0048(4) 0.0013(5)
C4 0.0162(5) 0.0265(7) 0.0174(6) 0.0004(5) 0.0051(5) -0.0024(5)
C5 0.0239(6) 0.0229(7) 0.0180(7) 0.0035(6) 0.0024(5) 0.0013(5)
C6 0.0333(8) 0.0213(7) 0.0219(8) 0.0013(6) 0.0038(6) -0.0026(6)
C7 0.0306(7) 0.0213(7) 0.0198(7) -0.0024(6) 0.0026(6) 0.0007(6)
C8 0.0197(6) 0.0274(7) 0.0193(7) -0.0017(6) 0.0057(5) 0.0043(5)
C9 0.0191(6) 0.0300(7) 0.0194(7) 0.0003(6) 0.0083(5) 0.0007(5)
C10 0.0223(6) 0.0239(7) 0.0194(7) 0.0026(6) 0.0049(5) -0.0033(5)
C11 0.0254(7) 0.0218(7) 0.0227(7) -0.0006(6) 0.0039(6) -0.0021(5)
C12 0.0228(6) 0.0206(7) 0.0196(7) 0.0005(5) 0.0037(5) 0.0034(5)
C13 0.0335(8) 0.0290(8) 0.0202(8) 0.0067(6) 0.0034(6) -0.0009(6)
C14 0.0390(9) 0.0305(9) 0.0223(8) -0.0048(7) -0.0015(7) -0.0057(7)
C15 0.0446(10) 0.0256(8) 0.0318(10) -0.0036(7) 0.0100(8) 0.0073(7)
C16 0.0250(7) 0.0335(8) 0.0345(10) -0.0012(7) 0.0092(7) -0.0087(6)
C17 0.0344(8) 0.0273(8) 0.0267(8) -0.0047(7) 0.0080(7) 0.0071(6)
C18 0.0285(7) 0.0268(8) 0.0255(8) 0.0055(6) 0.0016(6) 0.0069(6)
Cu1 0.01368(7) 0.02505(9) 0.01184(7) 0.00069(7) 0.00157(5) 0.00011(6)

_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
Cl1 Cu1 2.2506(4) . ?
Cl2 Cu1 2.2374(5) . ?
N1 C3 1.4796(17) . ?
N1 C1 1.4955(17) . ?
N1 C12 1.5053(19) . ?
N1 Cu1 2.1833(12) . ?
N2 C4 1.4822(17) . ?
N2 C5 1.491(2) . ?
N2 C2 1.5018(18) . ?
N2 Cu1 2.3170(12) . ?
N3 C2 1.4379(18) . ?
N3 C8 1.4658(19) . ?
N3 C7 1.502(2) . ?
N4 C9 1.4771(18) . ?
N4 C1 1.4866(17) . ?
N4 C10 1.505(2) . ?
N4 Cu1 2.0831(13) . ?
C1 C2 1.533(2) . ?
C1 Cu1 2.5203(14) . ?
C3 C4 1.533(2) . ?
C5 C13 1.526(2) . ?
C5 C6 1.531(2) . ?
C6 C7 1.552(2) . ?
C7 C15 1.528(2) . ?
C7 C14 1.531(2) . ?
C8 C9 1.509(2) . ?
C10 C16 1.528(2) . ?
C10 C11 1.529(2) . ?
C11 C12 1.535(2) . ?
C12 C18 1.534(2) . ?
C12 C17 1.537(2) . ?

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
C3 N1 C1 111.47(11) . . ?
C3 N1 C12 115.94(11) . . ?
C1 N1 C12 111.29(11) . . ?
C3 N1 Cu1 114.29(9) . . ?
C1 N1 Cu1 84.27(7) . . ?
C12 N1 Cu1 115.33(9) . . ?
C4 N2 C5 114.41(11) . . ?
C4 N2 C2 105.92(11) . . ?
C5 N2 C2 110.07(11) . . ?
C4 N2 Cu1 103.06(9) . . ?
C5 N2 Cu1 123.35(9) . . ?
C2 N2 Cu1 97.72(8) . . ?
C2 N3 C8 113.56(12) . . ?
C2 N3 C7 110.54(11) . . ?
C8 N3 C7 118.98(12) . . ?
C9 N4 C1 111.15(11) . . ?
C9 N4 C10 110.40(11) . . ?
C1 N4 C10 107.91(11) . . ?
C9 N4 Cu1 123.13(10) . . ?
C1 N4 Cu1 88.17(8) . . ?
C10 N4 Cu1 113.17(9) . . ?
N4 C1 N1 100.86(10) . . ?
N4 C1 C2 111.08(11) . . ?
N1 C1 C2 107.95(11) . . ?
N4 C1 Cu1 55.70(7) . . ?
N1 C1 Cu1 59.54(6) . . ?
C2 C1 Cu1 88.93(8) . . ?
N3 C2 N2 114.14(11) . . ?
N3 C2 C1 113.33(11) . . ?
N2 C2 C1 105.67(11) . . ?
N1 C3 C4 108.73(10) . . ?
N2 C4 C3 108.77(11) . . ?
N2 C5 C13 111.70(13) . . ?
N2 C5 C6 109.68(12) . . ?
C13 C5 C6 113.93(13) . . ?
C5 C6 C7 110.41(13) . . ?
N3 C7 C15 111.23(13) . . ?
N3 C7 C14 107.18(13) . . ?
C15 C7 C14 108.82(15) . . ?
N3 C7 C6 109.91(12) . . ?
C15 C7 C6 108.88(14) . . ?
C14 C7 C6 110.82(14) . . ?
N3 C8 C9 109.60(12) . . ?
N4 C9 C8 111.45(12) . . ?
N4 C10 C16 111.59(13) . . ?
N4 C10 C11 109.28(12) . . ?
C16 C10 C11 109.59(13) . . ?
C10 C11 C12 115.64(13) . . ?
N1 C12 C18 112.54(13) . . ?
N1 C12 C11 105.27(11) . . ?
C18 C12 C11 111.93(13) . . ?
N1 C12 C17 109.90(13) . . ?
C18 C12 C17 109.19(13) . . ?
C11 C12 C17 107.86(13) . . ?
N4 Cu1 N1 65.15(4) . . ?
N4 Cu1 Cl2 156.72(4) . . ?
N1 Cu1 Cl2 97.40(3) . . ?
N4 Cu1 Cl1 97.88(3) . . ?
N1 Cu1 Cl1 163.03(3) . . ?
Cl2 Cu1 Cl1 99.067(17) . . ?
N4 Cu1 N2 86.94(5) . . ?
N1 Cu1 N2 68.55(4) . . ?
Cl2 Cu1 N2 101.33(3) . . ?
Cl1 Cu1 N2 111.87(3) . . ?
N4 Cu1 C1 36.12(4) . . ?
N1 Cu1 C1 36.19(4) . . ?
Cl2 Cu1 C1 132.44(3) . . ?
Cl1 Cu1 C1 128.19(3) . . ?
N2 Cu1 C1 59.83(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
C9 N4 C1 N1 -165.94(11) . . . . ?
C10 N4 C1 N1 72.88(13) . . . . ?
Cu1 N4 C1 N1 -40.91(9) . . . . ?
C9 N4 C1 C2 -51.72(15) . . . . ?
C10 N4 C1 C2 -172.90(11) . . . . ?
Cu1 N4 C1 C2 73.31(10) . . . . ?
C9 N4 C1 Cu1 -125.03(12) . . . . ?
C10 N4 C1 Cu1 113.79(11) . . . . ?
C3 N1 C1 N4 152.76(11) . . . . ?
C12 N1 C1 N4 -76.11(13) . . . . ?
Cu1 N1 C1 N4 38.88(9) . . . . ?
C3 N1 C1 C2 36.20(14) . . . . ?
C12 N1 C1 C2 167.33(11) . . . . ?
Cu1 N1 C1 C2 -77.68(9) . . . . ?
C3 N1 C1 Cu1 113.88(11) . . . . ?
C12 N1 C1 Cu1 -114.99(10) . . . . ?
C8 N3 C2 N2 69.13(15) . . . . ?
C7 N3 C2 N2 -67.58(15) . . . . ?
C8 N3 C2 C1 -51.90(16) . . . . ?
C7 N3 C2 C1 171.39(12) . . . . ?
C4 N2 C2 N3 155.42(12) . . . . ?
C5 N2 C2 N3 31.24(15) . . . . ?
Cu1 N2 C2 N3 -98.57(11) . . . . ?
C4 N2 C2 C1 -79.38(12) . . . . ?
C5 N2 C2 C1 156.44(11) . . . . ?
Cu1 N2 C2 C1 26.63(10) . . . . ?
N4 C1 C2 N3 49.27(15) . . . . ?
N1 C1 C2 N3 158.97(11) . . . . ?
Cu1 C1 C2 N3 101.59(11) . . . . ?
N4 C1 C2 N2 -76.43(12) . . . . ?
N1 C1 C2 N2 33.28(13) . . . . ?
Cu1 C1 C2 N2 -24.10(9) . . . . ?
C1 N1 C3 C4 -67.29(15) . . . . ?
C12 N1 C3 C4 164.02(12) . . . . ?
Cu1 N1 C3 C4 26.15(14) . . . . ?
C5 N2 C4 C3 169.32(12) . . . . ?
C2 N2 C4 C3 47.90(15) . . . . ?
Cu1 N2 C4 C3 -54.21(12) . . . . ?
N1 C3 C4 N2 20.99(16) . . . . ?
C4 N2 C5 C13 41.34(17) . . . . ?
C2 N2 C5 C13 160.45(12) . . . . ?
Cu1 N2 C5 C13 -85.23(14) . . . . ?
C4 N2 C5 C6 -85.95(15) . . . . ?
C2 N2 C5 C6 33.16(15) . . . . ?
Cu1 N2 C5 C6 147.48(10) . . . . ?
N2 C5 C6 C7 -65.73(16) . . . . ?
C13 C5 C6 C7 168.24(13) . . . . ?
C2 N3 C7 C15 152.41(14) . . . . ?
C8 N3 C7 C15 18.3(2) . . . . ?
C2 N3 C7 C14 -88.74(15) . . . . ?
C8 N3 C7 C14 137.19(14) . . . . ?
C2 N3 C7 C6 31.76(17) . . . . ?
C8 N3 C7 C6 -102.31(15) . . . . ?
C5 C6 C7 N3 30.56(18) . . . . ?
C5 C6 C7 C15 -91.50(16) . . . . ?
C5 C6 C7 C14 148.84(14) . . . . ?
C2 N3 C8 C9 55.38(16) . . . . ?
C7 N3 C8 C9 -171.84(13) . . . . ?
C1 N4 C9 C8 57.39(16) . . . . ?
C10 N4 C9 C8 177.10(13) . . . . ?
Cu1 N4 C9 C8 -44.83(16) . . . . ?
N3 C8 C9 N4 -57.92(17) . . . . ?
C9 N4 C10 C16 56.35(17) . . . . ?
C1 N4 C10 C16 178.00(12) . . . . ?
Cu1 N4 C10 C16 -86.16(13) . . . . ?
C9 N4 C10 C11 177.71(12) . . . . ?
C1 N4 C10 C11 -60.65(15) . . . . ?
Cu1 N4 C10 C11 35.20(14) . . . . ?
N4 C10 C11 C12 47.32(18) . . . . ?
C16 C10 C11 C12 169.88(14) . . . . ?
C3 N1 C12 C18 67.97(16) . . . . ?
C1 N1 C12 C18 -60.82(15) . . . . ?
Cu1 N1 C12 C18 -154.60(10) . . . . ?
C3 N1 C12 C11 -169.86(12) . . . . ?
C1 N1 C12 C11 61.36(14) . . . . ?
Cu1 N1 C12 C11 -32.43(14) . . . . ?
C3 N1 C12 C17 -53.95(17) . . . . ?
C1 N1 C12 C17 177.27(12) . . . . ?
Cu1 N1 C12 C17 83.48(13) . . . . ?
C10 C11 C12 N1 -45.90(17) . . . . ?
C10 C11 C12 C18 76.66(17) . . . . ?
C10 C11 C12 C17 -163.20(14) . . . . ?
C9 N4 Cu1 N1 143.26(12) . . . . ?
C1 N4 Cu1 N1 29.04(7) . . . . ?
C10 N4 Cu1 N1 -79.68(9) . . . . ?
C9 N4 Cu1 Cl2 -172.54(8) . . . . ?
C1 N4 Cu1 Cl2 73.24(12) . . . . ?
C10 N4 Cu1 Cl2 -35.48(14) . . . . ?
C9 N4 Cu1 Cl1 -36.14(11) . . . . ?
C1 N4 Cu1 Cl1 -150.36(7) . . . . ?
C10 N4 Cu1 Cl1 100.92(9) . . . . ?
C9 N4 Cu1 N2 75.53(11) . . . . ?
C1 N4 Cu1 N2 -38.69(8) . . . . ?
C10 N4 Cu1 N2 -147.41(9) . . . . ?
C9 N4 Cu1 C1 114.22(14) . . . . ?
C10 N4 Cu1 C1 -108.72(12) . . . . ?
C3 N1 Cu1 N4 -139.99(11) . . . . ?
C1 N1 Cu1 N4 -29.00(7) . . . . ?
C12 N1 Cu1 N4 81.87(10) . . . . ?
C3 N1 Cu1 Cl2 56.14(9) . . . . ?
C1 N1 Cu1 Cl2 167.14(7) . . . . ?
C12 N1 Cu1 Cl2 -81.99(9) . . . . ?
C3 N1 Cu1 Cl1 -137.95(11) . . . . ?
C1 N1 Cu1 Cl1 -26.96(16) . . . . ?
C12 N1 Cu1 Cl1 83.91(15) . . . . ?
C3 N1 Cu1 N2 -43.17(9) . . . . ?
C1 N1 Cu1 N2 67.83(7) . . . . ?
C12 N1 Cu1 N2 178.70(10) . . . . ?
C3 N1 Cu1 C1 -111.00(12) . . . . ?
C12 N1 Cu1 C1 110.87(12) . . . . ?
C4 N2 Cu1 N4 115.95(9) . . . . ?
C5 N2 Cu1 N4 -112.71(11) . . . . ?
C2 N2 Cu1 N4 7.55(8) . . . . ?
C4 N2 Cu1 N1 51.48(9) . . . . ?
C5 N2 Cu1 N1 -177.17(11) . . . . ?
C2 N2 Cu1 N1 -56.91(7) . . . . ?
C4 N2 Cu1 Cl2 -42.10(9) . . . . ?
C5 N2 Cu1 Cl2 89.25(10) . . . . ?
C2 N2 Cu1 Cl2 -150.49(7) . . . . ?
C4 N2 Cu1 Cl1 -146.79(8) . . . . ?
C5 N2 Cu1 Cl1 -15.44(11) . . . . ?
C2 N2 Cu1 Cl1 104.82(7) . . . . ?
C4 N2 Cu1 C1 90.71(9) . . . . ?
C5 N2 Cu1 C1 -137.94(12) . . . . ?
C2 N2 Cu1 C1 -17.68(7) . . . . ?
N1 C1 Cu1 N4 131.74(11) . . . . ?
C2 C1 Cu1 N4 -116.63(11) . . . . ?
N4 C1 Cu1 N1 -131.74(11) . . . . ?
C2 C1 Cu1 N1 111.63(10) . . . . ?
N4 C1 Cu1 Cl2 -149.15(7) . . . . ?
N1 C1 Cu1 Cl2 -17.41(9) . . . . ?
C2 C1 Cu1 Cl2 94.22(7) . . . . ?
N4 C1 Cu1 Cl1 38.56(9) . . . . ?
N1 C1 Cu1 Cl1 170.31(6) . . . . ?
C2 C1 Cu1 Cl1 -78.07(7) . . . . ?
N4 C1 Cu1 N2 133.78(9) . . . . ?
N1 C1 Cu1 N2 -94.48(8) . . . . ?
C2 C1 Cu1 N2 17.15(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        34.72
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.097