# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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data_cu_cl2_mesityl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H28 Cl2 Cu N2, C4 H10 O'
_chemical_formula_sum            'C34 H38 Cl2 Cu N2 O'
_chemical_formula_weight         625.10
_chemical_absolute_configuration ?

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

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

_cell_length_a                   17.015(3)
_cell_length_b                   16.611(4)
_cell_length_c                   22.891(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6470(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    34271
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      30.034

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2616
_exptl_absorpt_coefficient_mu    0.868
_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      173(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  KappaCCD
_diffrn_measurement_method       'π scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43539
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         30.02
_reflns_number_total             9445
_reflns_number_gt                5685
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0800P)²+30.0000P] 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         9445
_refine_ls_number_parameters     333
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1350
_refine_ls_R_factor_gt           0.0809
_refine_ls_wR_factor_ref         0.2390
_refine_ls_wR_factor_gt          0.2144
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.095
_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
Cu Cu 0.47593(3) 0.26019(3) 0.51129(2) 0.02247(15) Uani 1 1 d . . .
Cl1 Cl 0.55229(7) 0.20283(8) 0.44584(5) 0.0340(3) Uani 1 1 d . . .
Cl2 Cl 0.39438(7) 0.31590(8) 0.44863(5) 0.0349(3) Uani 1 1 d . . .
N1 N 0.5171(2) 0.1910(2) 0.57866(16) 0.0237(7) Uani 1 1 d . . .
N2 N 0.4353(2) 0.3280(2) 0.57969(16) 0.0225(7) Uani 1 1 d . . .
C1 C 0.4939(3) 0.2171(3) 0.6284(2) 0.0253(9) Uani 1 1 d . . .
C2 C 0.5053(3) 0.1924(3) 0.6891(2) 0.0305(10) Uani 1 1 d . . .
C3 C 0.4657(3) 0.2507(3) 0.7232(2) 0.0336(11) Uani 1 1 d . . .
C4 C 0.4305(3) 0.3142(3) 0.6900(2) 0.0321(11) Uani 1 1 d . . .
C5 C 0.4472(3) 0.2940(3) 0.6287(2) 0.0260(9) Uani 1 1 d . . .
C6 C 0.5426(3) 0.1294(3) 0.7166(2) 0.0385(12) Uani 1 1 d . . .
H6 H 0.5689 0.0890 0.6947 0.046 Uiso 1 1 calc . . .
C7 C 0.5407(4) 0.1266(4) 0.7782(2) 0.0473(15) Uani 1 1 d . . .
H7 H 0.5666 0.0835 0.7975 0.057 Uiso 1 1 calc . . .
C8 C 0.5028(4) 0.1838(4) 0.8115(2) 0.0499(16) Uani 1 1 d . . .
H8 H 0.5033 0.1797 0.8529 0.060 Uiso 1 1 calc . . .
C9 C 0.4632(4) 0.2483(3) 0.7844(2) 0.0415(13) Uani 1 1 d . . .
C10 C 0.4227(4) 0.3130(4) 0.8127(2) 0.0537(17) Uani 1 1 d . . .
H10 H 0.4191 0.3143 0.8541 0.064 Uiso 1 1 calc . . .
C11 C 0.3891(4) 0.3727(4) 0.7803(2) 0.0529(17) Uani 1 1 d . . .
H11 H 0.3624 0.4148 0.8002 0.063 Uiso 1 1 calc . . .
C12 C 0.3921(4) 0.3752(3) 0.7178(2) 0.0420(13) Uani 1 1 d . . .
H12 H 0.3681 0.4178 0.6965 0.050 Uiso 1 1 calc . . .
C13 C 0.5678(3) 0.1221(3) 0.57667(19) 0.0236(9) Uani 1 1 d . . .
C14 C 0.5357(3) 0.0448(3) 0.5761(2) 0.0270(9) Uani 1 1 d . . .
C15 C 0.5879(3) -0.0199(3) 0.5747(2) 0.0316(10) Uani 1 1 d . . .
H15 H 0.5674 -0.0731 0.5743 0.038 Uiso 1 1 calc . . .
C16 C 0.6688(3) -0.0091(3) 0.5738(2) 0.0332(11) Uani 1 1 d . . .
C17 C 0.6982(3) 0.0693(3) 0.5742(2) 0.0351(11) Uani 1 1 d . . .
H17 H 0.7535 0.0774 0.5733 0.042 Uiso 1 1 calc . . .
C18 C 0.6485(3) 0.1362(3) 0.5759(2) 0.0297(10) Uani 1 1 d . . .
C19 C 0.4484(3) 0.0322(3) 0.5776(3) 0.0373(12) Uani 1 1 d . . .
H19A H 0.4283 0.0466 0.6164 0.056 Uiso 1 1 calc . . .
H19B H 0.4366 -0.0245 0.5696 0.056 Uiso 1 1 calc . . .
H19C H 0.4233 0.0661 0.5480 0.056 Uiso 1 1 calc . . .
C20 C 0.7245(4) -0.0797(3) 0.5734(3) 0.0489(15) Uani 1 1 d . . .
H20A H 0.7697 -0.0672 0.5485 0.073 Uiso 1 1 calc . . .
H20B H 0.6974 -0.1273 0.5582 0.073 Uiso 1 1 calc . . .
H20C H 0.7426 -0.0904 0.6133 0.073 Uiso 1 1 calc . . .
C21 C 0.6808(3) 0.2202(3) 0.5778(3) 0.0410(13) Uani 1 1 d . . .
H21A H 0.6642 0.2496 0.5428 0.062 Uiso 1 1 calc . . .
H21B H 0.7383 0.2180 0.5793 0.062 Uiso 1 1 calc . . .
H21C H 0.6610 0.2477 0.6127 0.062 Uiso 1 1 calc . . .
C22 C 0.3967(3) 0.4051(3) 0.57838(19) 0.0237(9) Uani 1 1 d . . .
C23 C 0.3152(3) 0.4090(3) 0.5782(2) 0.0270(9) Uani 1 1 d . . .
C24 C 0.2809(3) 0.4852(3) 0.5788(2) 0.0341(11) Uani 1 1 d . . .
H24 H 0.2252 0.4896 0.5784 0.041 Uiso 1 1 calc . . .
C25 C 0.3260(3) 0.5546(3) 0.5799(2) 0.0345(11) Uani 1 1 d . . .
C26 C 0.4070(3) 0.5481(3) 0.5785(2) 0.0309(10) Uani 1 1 d . . .
H26 H 0.4380 0.5957 0.5779 0.037 Uiso 1 1 calc . . .
C27 C 0.4440(3) 0.4738(3) 0.5778(2) 0.0281(10) Uani 1 1 d . . .
C28 C 0.2660(3) 0.3336(3) 0.5774(3) 0.0361(12) Uani 1 1 d . . .
H28A H 0.2851 0.2975 0.5468 0.054 Uiso 1 1 calc . . .
H28B H 0.2110 0.3477 0.5697 0.054 Uiso 1 1 calc . . .
H28C H 0.2698 0.3066 0.6154 0.054 Uiso 1 1 calc . . .
C29 C 0.2870(4) 0.6368(3) 0.5828(3) 0.0512(16) Uani 1 1 d . . .
H29A H 0.2707 0.6532 0.5435 0.077 Uiso 1 1 calc . . .
H29B H 0.3243 0.6762 0.5985 0.077 Uiso 1 1 calc . . .
H29C H 0.2408 0.6340 0.6083 0.077 Uiso 1 1 calc . . .
C30 C 0.5329(3) 0.4667(4) 0.5779(3) 0.0419(13) Uani 1 1 d . . .
H30A H 0.5562 0.5197 0.5704 0.063 Uiso 1 1 calc . . .
H30B H 0.5494 0.4290 0.5473 0.063 Uiso 1 1 calc . . .
H30C H 0.5506 0.4469 0.6160 0.063 Uiso 1 1 calc . . .
O1 O 0.1870(9) 0.4746(8) 0.7555(6) 0.235(6) Uiso 1 1 d D . .
C31 C 0.1447(8) 0.4085(7) 0.7308(6) 0.136(2) Uiso 1 1 d D . .
H31A H 0.1469 0.4148 0.6879 0.163 Uiso 1 1 calc . . .
H31B H 0.0890 0.4151 0.7423 0.163 Uiso 1 1 calc . . .
C32 C 0.1676(9) 0.3207(8) 0.7445(6) 0.136(2) Uiso 1 1 d D . .
H32A H 0.1280 0.2842 0.7281 0.203 Uiso 1 1 calc . . .
H32B H 0.1702 0.3132 0.7869 0.203 Uiso 1 1 calc . . .
H32C H 0.2190 0.3088 0.7272 0.203 Uiso 1 1 calc . . .
C33 C 0.2535(8) 0.5360(7) 0.7600(6) 0.136(2) Uiso 1 1 d D . .
H33A H 0.2901 0.5199 0.7915 0.163 Uiso 1 1 calc . . .
H33B H 0.2832 0.5373 0.7228 0.163 Uiso 1 1 calc . . .
C34 C 0.2206(8) 0.6191(8) 0.7730(6) 0.136(2) Uiso 1 1 d D . .
H34A H 0.2602 0.6510 0.7937 0.203 Uiso 1 1 calc . . .
H34B H 0.1735 0.6140 0.7973 0.203 Uiso 1 1 calc . . .
H34C H 0.2070 0.6459 0.7362 0.203 Uiso 1 1 calc . . .


_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
Cu N1 2.047(4) . ?
Cu N2 2.049(4) . ?
Cu Cl2 2.1997(13) . ?
Cu Cl1 2.2001(13) . ?
N1 C1 1.281(6) . ?
N1 C13 1.435(5) . ?
N2 C5 1.272(6) . ?
N2 C22 1.440(6) . ?
C1 C2 1.462(6) . ?
C1 C5 1.505(6) . ?
C2 C6 1.376(7) . ?
C2 C3 1.414(7) . ?
C3 C9 1.401(7) . ?
C3 C4 1.432(7) . ?
C4 C12 1.364(7) . ?
C4 C5 1.469(6) . ?
C6 C7 1.411(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.378(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.410(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.432(8) . ?
C10 C11 1.362(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.433(8) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.394(7) . ?
C13 C14 1.395(6) . ?
C14 C15 1.395(7) . ?
C14 C19 1.500(7) . ?
C15 C16 1.388(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.396(7) . ?
C16 C20 1.507(7) . ?
C17 C18 1.397(7) . ?
C17 H17 0.9500 . ?
C18 C21 1.499(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.389(6) . ?
C22 C27 1.398(6) . ?
C23 C24 1.393(7) . ?
C23 C28 1.507(6) . ?
C24 C25 1.386(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(8) . ?
C25 C29 1.519(7) . ?
C26 C27 1.385(7) . ?
C26 H26 0.9500 . ?
C27 C30 1.518(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O1 C31 1.428(9) . ?
O1 C33 1.527(9) . ?
C31 C32 1.542(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.519(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

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 Cu N2 81.26(15) . . ?
N1 Cu Cl2 160.59(12) . . ?
N2 Cu Cl2 93.12(11) . . ?
N1 Cu Cl1 93.89(11) . . ?
N2 Cu Cl1 163.26(11) . . ?
Cl2 Cu Cl1 96.36(5) . . ?
C1 N1 C13 118.9(4) . . ?
C1 N1 Cu 112.0(3) . . ?
C13 N1 Cu 129.0(3) . . ?
C5 N2 C22 119.0(4) . . ?
C5 N2 Cu 112.2(3) . . ?
C22 N2 Cu 128.8(3) . . ?
N1 C1 C2 135.2(4) . . ?
N1 C1 C5 117.0(4) . . ?
C2 C1 C5 107.7(4) . . ?
C6 C2 C3 119.2(5) . . ?
C6 C2 C1 135.2(5) . . ?
C3 C2 C1 105.6(4) . . ?
C9 C3 C2 123.1(5) . . ?
C9 C3 C4 122.6(5) . . ?
C2 C3 C4 114.2(4) . . ?
C12 C4 C3 120.0(5) . . ?
C12 C4 C5 135.0(5) . . ?
C3 C4 C5 105.0(4) . . ?
N2 C5 C4 135.3(4) . . ?
N2 C5 C1 117.1(4) . . ?
C4 C5 C1 107.5(4) . . ?
C2 C6 C7 118.1(5) . . ?
C2 C6 H6 121.0 . . ?
C7 C6 H6 121.0 . . ?
C8 C7 C6 122.8(5) . . ?
C8 C7 H7 118.6 . . ?
C6 C7 H7 118.6 . . ?
C7 C8 C9 120.3(5) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C3 C9 C8 116.5(5) . . ?
C3 C9 C10 116.5(5) . . ?
C8 C9 C10 127.0(5) . . ?
C11 C10 C9 120.1(5) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 123.3(5) . . ?
C10 C11 H11 118.3 . . ?
C12 C11 H11 118.3 . . ?
C4 C12 C11 117.5(5) . . ?
C4 C12 H12 121.3 . . ?
C11 C12 H12 121.3 . . ?
C18 C13 C14 122.8(4) . . ?
C18 C13 N1 117.3(4) . . ?
C14 C13 N1 119.9(4) . . ?
C13 C14 C15 117.3(4) . . ?
C13 C14 C19 121.1(4) . . ?
C15 C14 C19 121.5(4) . . ?
C16 C15 C14 122.2(5) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C15 C16 C17 118.4(4) . . ?
C15 C16 C20 121.6(5) . . ?
C17 C16 C20 120.0(5) . . ?
C16 C17 C18 121.7(5) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C13 C18 C17 117.6(4) . . ?
C13 C18 C21 121.2(4) . . ?
C17 C18 C21 121.3(5) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 122.4(4) . . ?
C23 C22 N2 119.9(4) . . ?
C27 C22 N2 117.7(4) . . ?
C22 C23 C24 117.5(4) . . ?
C22 C23 C28 121.0(4) . . ?
C24 C23 C28 121.5(4) . . ?
C25 C24 C23 121.6(5) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C26 C25 C24 119.1(4) . . ?
C26 C25 C29 120.5(5) . . ?
C24 C25 C29 120.4(5) . . ?
C25 C26 C27 121.5(4) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C26 C27 C22 117.8(4) . . ?
C26 C27 C30 121.5(4) . . ?
C22 C27 C30 120.7(4) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 O1 C33 155.9(15) . . ?
O1 C31 C32 121.3(13) . . ?
O1 C31 H31A 107.0 . . ?
C32 C31 H31A 107.0 . . ?
O1 C31 H31B 107.0 . . ?
C32 C31 H31B 107.0 . . ?
H31A C31 H31B 106.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 O1 110.3(12) . . ?
C34 C33 H33A 109.6 . . ?
O1 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
O1 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

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
N2 Cu N1 C1 5.2(3) . . . . ?
Cl2 Cu N1 C1 -69.1(5) . . . . ?
Cl1 Cu N1 C1 169.1(3) . . . . ?
N2 Cu N1 C13 -172.8(4) . . . . ?
Cl2 Cu N1 C13 112.9(4) . . . . ?
Cl1 Cu N1 C13 -8.9(4) . . . . ?
N1 Cu N2 C5 -5.9(3) . . . . ?
Cl2 Cu N2 C5 155.4(3) . . . . ?
Cl1 Cu N2 C5 -80.1(5) . . . . ?
N1 Cu N2 C22 174.5(4) . . . . ?
Cl2 Cu N2 C22 -24.1(4) . . . . ?
Cl1 Cu N2 C22 100.4(5) . . . . ?
C13 N1 C1 C2 -1.6(8) . . . . ?
Cu N1 C1 C2 -179.8(5) . . . . ?
C13 N1 C1 C5 174.4(4) . . . . ?
Cu N1 C1 C5 -3.8(5) . . . . ?
N1 C1 C2 C6 -3.2(11) . . . . ?
C5 C1 C2 C6 -179.4(6) . . . . ?
N1 C1 C2 C3 177.4(6) . . . . ?
C5 C1 C2 C3 1.3(6) . . . . ?
C6 C2 C3 C9 0.9(9) . . . . ?
C1 C2 C3 C9 -179.6(5) . . . . ?
C6 C2 C3 C4 178.7(5) . . . . ?
C1 C2 C3 C4 -1.8(6) . . . . ?
C9 C3 C4 C12 -0.7(9) . . . . ?
C2 C3 C4 C12 -178.5(5) . . . . ?
C9 C3 C4 C5 179.4(5) . . . . ?
C2 C3 C4 C5 1.5(6) . . . . ?
C22 N2 C5 C4 0.0(8) . . . . ?
Cu N2 C5 C4 -179.7(5) . . . . ?
C22 N2 C5 C1 -174.8(4) . . . . ?
Cu N2 C5 C1 5.6(5) . . . . ?
C12 C4 C5 N2 4.4(11) . . . . ?
C3 C4 C5 N2 -175.7(6) . . . . ?
C12 C4 C5 C1 179.5(6) . . . . ?
C3 C4 C5 C1 -0.6(6) . . . . ?
N1 C1 C5 N2 -1.2(7) . . . . ?
C2 C1 C5 N2 175.7(4) . . . . ?
N1 C1 C5 C4 -177.4(4) . . . . ?
C2 C1 C5 C4 -0.4(6) . . . . ?
C3 C2 C6 C7 -1.0(9) . . . . ?
C1 C2 C6 C7 179.7(6) . . . . ?
C2 C6 C7 C8 0.4(10) . . . . ?
C6 C7 C8 C9 0.4(11) . . . . ?
C2 C3 C9 C8 -0.1(9) . . . . ?
C4 C3 C9 C8 -177.8(6) . . . . ?
C2 C3 C9 C10 178.3(6) . . . . ?
C4 C3 C9 C10 0.6(9) . . . . ?
C7 C8 C9 C3 -0.5(10) . . . . ?
C7 C8 C9 C10 -178.7(7) . . . . ?
C3 C9 C10 C11 -0.2(10) . . . . ?
C8 C9 C10 C11 178.0(7) . . . . ?
C9 C10 C11 C12 -0.2(12) . . . . ?
C3 C4 C12 C11 0.3(9) . . . . ?
C5 C4 C12 C11 -179.8(6) . . . . ?
C10 C11 C12 C4 0.1(11) . . . . ?
C1 N1 C13 C18 -92.6(5) . . . . ?
Cu N1 C13 C18 85.3(5) . . . . ?
C1 N1 C13 C14 87.0(6) . . . . ?
Cu N1 C13 C14 -95.2(5) . . . . ?
C18 C13 C14 C15 0.1(7) . . . . ?
N1 C13 C14 C15 -179.4(4) . . . . ?
C18 C13 C14 C19 179.3(5) . . . . ?
N1 C13 C14 C19 -0.2(7) . . . . ?
C13 C14 C15 C16 -0.1(7) . . . . ?
C19 C14 C15 C16 -179.3(5) . . . . ?
C14 C15 C16 C17 -0.2(8) . . . . ?
C14 C15 C16 C20 178.9(5) . . . . ?
C15 C16 C17 C18 0.5(8) . . . . ?
C20 C16 C17 C18 -178.6(5) . . . . ?
C14 C13 C18 C17 0.2(7) . . . . ?
N1 C13 C18 C17 179.7(4) . . . . ?
C14 C13 C18 C21 -178.7(5) . . . . ?
N1 C13 C18 C21 0.8(7) . . . . ?
C16 C17 C18 C13 -0.5(8) . . . . ?
C16 C17 C18 C21 178.4(5) . . . . ?
C5 N2 C22 C23 -85.4(6) . . . . ?
Cu N2 C22 C23 94.1(5) . . . . ?
C5 N2 C22 C27 94.0(5) . . . . ?
Cu N2 C22 C27 -86.4(5) . . . . ?
C27 C22 C23 C24 -1.4(7) . . . . ?
N2 C22 C23 C24 178.0(4) . . . . ?
C27 C22 C23 C28 178.6(5) . . . . ?
N2 C22 C23 C28 -2.0(7) . . . . ?
C22 C23 C24 C25 -0.5(8) . . . . ?
C28 C23 C24 C25 179.5(5) . . . . ?
C23 C24 C25 C26 2.2(8) . . . . ?
C23 C24 C25 C29 -177.7(5) . . . . ?
C24 C25 C26 C27 -2.1(8) . . . . ?
C29 C25 C26 C27 177.8(5) . . . . ?
C25 C26 C27 C22 0.4(8) . . . . ?
C25 C26 C27 C30 -178.3(5) . . . . ?
C23 C22 C27 C26 1.4(7) . . . . ?
N2 C22 C27 C26 -178.0(4) . . . . ?
C23 C22 C27 C30 -179.9(5) . . . . ?
N2 C22 C27 C30 0.7(7) . . . . ?
C33 O1 C31 C32 83(4) . . . . ?
C31 O1 C33 C34 135(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        30.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         3.834
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.188
_database_code_depnum_ccdc_archive 'CCDC 994399'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_cu_cl2_isopro

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H40 Cl2 Cu N2, C H2 Cl2'
_chemical_formula_sum            'C37 H42 Cl4 Cu N2'
_chemical_formula_weight         720.07
_chemical_absolute_configuration ?

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   11.7040(4)
_cell_length_b                   29.0320(10)
_cell_length_c                   11.9346(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.32(3)
_cell_angle_gamma                90.00
_cell_volume                     3911.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    31167
_cell_measurement_theta_min      1.90
_cell_measurement_theta_max      29.02

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1500
_exptl_absorpt_coefficient_mu    0.857
_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      173(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  KappaCCD
_diffrn_measurement_method       'π scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31167
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         29.02
_reflns_number_total             10407
_reflns_number_gt                7406
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0521P)²+9.8952P] 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         10407
_refine_ls_number_parameters     405
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0698
_refine_ls_wR_factor_ref         0.1686
_refine_ls_wR_factor_gt          0.1581
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_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
Cu Cu 0.53127(3) 0.121111(15) 0.37835(3) 0.02583(11) Uani 1 1 d . . .
Cl1 Cl 0.37936(8) 0.11546(5) 0.45433(8) 0.0603(4) Uani 1 1 d . . .
Cl2 Cl 0.66716(8) 0.12315(5) 0.54515(7) 0.0503(3) Uani 1 1 d . . .
Cl3 Cl 0.9863(2) 0.07138(10) 0.7702(2) 0.1337(9) Uani 1 1 d . . .
Cl4 Cl 1.0473(2) 0.16383(8) 0.7308(2) 0.1457(12) Uani 1 1 d . . .
N1 N 0.4239(2) 0.11828(9) 0.2127(2) 0.0208(5) Uani 1 1 d . . .
N2 N 0.6591(2) 0.12500(9) 0.2889(2) 0.0201(5) Uani 1 1 d . . .
C1 C 0.4822(2) 0.12275(11) 0.1358(2) 0.0213(6) Uani 1 1 d . . .
C2 C 0.6136(2) 0.12827(10) 0.1787(2) 0.0205(6) Uani 1 1 d . . .
C3 C 0.6614(2) 0.13049(11) 0.0769(2) 0.0213(6) Uani 1 1 d . . .
C4 C 0.5606(3) 0.12664(11) -0.0208(2) 0.0219(6) Uani 1 1 d . . .
C5 C 0.4516(2) 0.12206(11) 0.0080(2) 0.0214(6) Uani 1 1 d . . .
C6 C 0.3484(3) 0.11611(13) -0.0796(3) 0.0314(7) Uani 1 1 d . . .
H6 H 0.2740 0.1127 -0.0627 0.038 Uiso 1 1 calc R . .
C7 C 0.3580(3) 0.11537(15) -0.1945(3) 0.0381(9) Uani 1 1 d . . .
H7 H 0.2877 0.1116 -0.2554 0.046 Uiso 1 1 calc R . .
C8 C 0.4634(3) 0.11981(15) -0.2235(3) 0.0395(9) Uani 1 1 d . . .
H8 H 0.4645 0.1189 -0.3028 0.047 Uiso 1 1 calc R . .
C9 C 0.5704(3) 0.12573(13) -0.1355(3) 0.0296(7) Uani 1 1 d . . .
C10 C 0.6858(3) 0.12996(14) -0.1499(3) 0.0372(9) Uani 1 1 d . . .
H10 H 0.6967 0.1300 -0.2260 0.045 Uiso 1 1 calc R . .
C11 C 0.7825(3) 0.13398(14) -0.0557(3) 0.0347(8) Uani 1 1 d . . .
H11 H 0.8589 0.1366 -0.0687 0.042 Uiso 1 1 calc R . .
C12 C 0.7726(3) 0.13429(12) 0.0595(3) 0.0256(7) Uani 1 1 d . . .
H12 H 0.8408 0.1370 0.1233 0.031 Uiso 1 1 calc R . .
C13 C 0.3012(3) 0.10594(12) 0.1772(2) 0.0239(6) Uani 1 1 d . . .
C14 C 0.2144(3) 0.14038(14) 0.1455(3) 0.0317(7) Uani 1 1 d . . .
C15 C 0.0970(3) 0.12545(16) 0.1094(4) 0.0434(9) Uani 1 1 d . . .
H15 H 0.0356 0.1477 0.0871 0.052 Uiso 1 1 calc R . .
C16 C 0.0676(3) 0.07983(17) 0.1053(4) 0.0476(11) Uani 1 1 d . . .
H16 H -0.0130 0.0708 0.0784 0.057 Uiso 1 1 calc R . .
C17 C 0.1546(3) 0.04683(16) 0.1399(4) 0.0433(9) Uani 1 1 d . . .
H17 H 0.1329 0.0152 0.1380 0.052 Uiso 1 1 calc R . .
C18 C 0.2740(3) 0.05911(13) 0.1778(3) 0.0320(7) Uani 1 1 d . . .
C19 C 0.2432(3) 0.19097(14) 0.1529(4) 0.0406(9) Uani 1 1 d . . .
H19 H 0.3314 0.1940 0.1759 0.049 Uiso 1 1 calc R . .
C20 C 0.1967(5) 0.21570(19) 0.0371(5) 0.0695(15) Uani 1 1 d . . .
H20A H 0.2350 0.2030 -0.0199 0.104 Uiso 1 1 calc R . .
H20B H 0.2144 0.2487 0.0474 0.104 Uiso 1 1 calc R . .
H20C H 0.1108 0.2113 0.0094 0.104 Uiso 1 1 calc R . .
C21 C 0.1964(5) 0.21440(19) 0.2470(5) 0.0675(14) Uani 1 1 d . . .
H21A H 0.1099 0.2117 0.2271 0.101 Uiso 1 1 calc R . .
H21B H 0.2187 0.2470 0.2521 0.101 Uiso 1 1 calc R . .
H21C H 0.2307 0.1995 0.3220 0.101 Uiso 1 1 calc R . .
C22 C 0.3699(4) 0.02313(14) 0.2157(4) 0.0424(9) Uani 1 1 d . . .
H22 H 0.4445 0.0396 0.2561 0.051 Uiso 1 1 calc R . .
C23 C 0.3933(6) -0.00177(18) 0.1111(5) 0.0703(16) Uani 1 1 d . . .
H23A H 0.3214 -0.0180 0.0688 0.105 Uiso 1 1 calc R . .
H23B H 0.4578 -0.0240 0.1379 0.105 Uiso 1 1 calc R . .
H23C H 0.4158 0.0207 0.0595 0.105 Uiso 1 1 calc R . .
C24 C 0.3434(6) -0.01149(19) 0.3016(5) 0.0708(15) Uani 1 1 d . . .
H24A H 0.3271 0.0050 0.3674 0.106 Uiso 1 1 calc R . .
H24B H 0.4119 -0.0318 0.3298 0.106 Uiso 1 1 calc R . .
H24C H 0.2741 -0.0300 0.2629 0.106 Uiso 1 1 calc R . .
C25 C 0.7868(2) 0.12201(12) 0.3311(2) 0.0230(6) Uani 1 1 d . . .
C26 C 0.8355(3) 0.07773(13) 0.3434(3) 0.0313(7) Uani 1 1 d . . .
C27 C 0.9592(3) 0.07500(16) 0.3722(3) 0.0431(10) Uani 1 1 d . . .
H27 H 0.9958 0.0456 0.3781 0.052 Uiso 1 1 calc R . .
C28 C 1.0291(3) 0.11359(17) 0.3923(3) 0.0470(11) Uani 1 1 d . . .
H28 H 1.1128 0.1107 0.4089 0.056 Uiso 1 1 calc R . .
C29 C 0.9785(3) 0.15632(16) 0.3883(3) 0.0389(9) Uani 1 1 d . . .
H29 H 1.0278 0.1827 0.4065 0.047 Uiso 1 1 calc R . .
C30 C 0.8543(3) 0.16177(13) 0.3574(3) 0.0287(7) Uani 1 1 d . . .
C31 C 0.7586(4) 0.03480(14) 0.3243(4) 0.0470(10) Uani 1 1 d . . .
H31 H 0.6776 0.0443 0.3279 0.056 Uiso 1 1 calc R . .
C32 C 0.8030(5) -0.00119(18) 0.4194(5) 0.0640(13) Uani 1 1 d . . .
H32A H 0.7443 -0.0259 0.4110 0.096 Uiso 1 1 calc R . .
H32B H 0.8149 0.0133 0.4958 0.096 Uiso 1 1 calc R . .
H32C H 0.8782 -0.0141 0.4124 0.096 Uiso 1 1 calc R . .
C33 C 0.7470(7) 0.01424(19) 0.2063(5) 0.091(2) Uani 1 1 d . . .
H33A H 0.7076 0.0363 0.1463 0.136 Uiso 1 1 calc R . .
H33B H 0.6999 -0.0141 0.1983 0.136 Uiso 1 1 calc R . .
H33C H 0.8259 0.0071 0.1972 0.136 Uiso 1 1 calc R . .
C34 C 0.7992(3) 0.20900(13) 0.3541(3) 0.0365(8) Uani 1 1 d . . .
H34 H 0.7112 0.2053 0.3279 0.044 Uiso 1 1 calc R . .
C35 C 0.8301(5) 0.23141(18) 0.4734(4) 0.0621(13) Uani 1 1 d . . .
H35A H 0.8072 0.2109 0.5289 0.093 Uiso 1 1 calc R . .
H35B H 0.7876 0.2607 0.4694 0.093 Uiso 1 1 calc R . .
H35C H 0.9157 0.2371 0.4988 0.093 Uiso 1 1 calc R . .
C36 C 0.8367(6) 0.24082(18) 0.2676(5) 0.0721(16) Uani 1 1 d . . .
H36A H 0.9226 0.2456 0.2928 0.108 Uiso 1 1 calc R . .
H36B H 0.7962 0.2705 0.2645 0.108 Uiso 1 1 calc R . .
H36C H 0.8155 0.2267 0.1904 0.108 Uiso 1 1 calc R . .
C37 C 0.9739(5) 0.1150(2) 0.6722(5) 0.0830(19) Uani 1 1 d . . .
H37A H 0.8891 0.1223 0.6396 0.100 Uiso 1 1 calc R . .
H37B H 1.0057 0.1044 0.6075 0.100 Uiso 1 1 calc R . .


_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
Cu N1 2.045(2) . ?
Cu N2 2.058(2) . ?
Cu Cl2 2.1961(11) . ?
Cu Cl1 2.2051(10) . ?
Cl3 C37 1.703(7) . ?
Cl4 C37 1.709(7) . ?
N1 C1 1.287(4) . ?
N1 C13 1.431(4) . ?
N2 C2 1.285(4) . ?
N2 C25 1.448(4) . ?
C1 C5 1.472(4) . ?
C1 C2 1.496(4) . ?
C2 C3 1.467(4) . ?
C3 C12 1.376(4) . ?
C3 C4 1.427(4) . ?
C4 C9 1.403(4) . ?
C4 C5 1.413(4) . ?
C5 C6 1.383(4) . ?
C6 C7 1.405(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.372(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.417(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.411(5) . ?
C10 C11 1.373(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.410(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.397(5) . ?
C13 C14 1.404(5) . ?
C14 C15 1.396(5) . ?
C14 C19 1.504(6) . ?
C15 C16 1.366(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.397(5) . ?
C17 H17 0.9500 . ?
C18 C22 1.512(5) . ?
C19 C20 1.525(6) . ?
C19 C21 1.533(6) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.526(6) . ?
C22 C23 1.528(6) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.387(5) . ?
C25 C26 1.398(5) . ?
C26 C27 1.400(5) . ?
C26 C31 1.518(5) . ?
C27 C28 1.371(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.370(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.411(5) . ?
C29 H29 0.9500 . ?
C30 C34 1.511(5) . ?
C31 C33 1.502(7) . ?
C31 C32 1.529(6) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.520(6) . ?
C34 C36 1.533(6) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?

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 Cu N2 81.14(9) . . ?
N1 Cu Cl2 172.04(7) . . ?
N2 Cu Cl2 90.98(7) . . ?
N1 Cu Cl1 92.18(7) . . ?
N2 Cu Cl1 173.28(7) . . ?
Cl2 Cu Cl1 95.67(4) . . ?
C1 N1 C13 119.6(2) . . ?
C1 N1 Cu 112.26(19) . . ?
C13 N1 Cu 127.50(19) . . ?
C2 N2 C25 118.1(2) . . ?
C2 N2 Cu 111.94(19) . . ?
C25 N2 Cu 129.88(18) . . ?
N1 C1 C5 135.1(3) . . ?
N1 C1 C2 117.3(2) . . ?
C5 C1 C2 107.6(2) . . ?
N2 C2 C3 134.9(3) . . ?
N2 C2 C1 116.9(3) . . ?
C3 C2 C1 107.6(2) . . ?
C12 C3 C4 119.6(3) . . ?
C12 C3 C2 135.3(3) . . ?
C4 C3 C2 105.1(2) . . ?
C9 C4 C5 123.2(3) . . ?
C9 C4 C3 122.4(3) . . ?
C5 C4 C3 114.4(3) . . ?
C6 C5 C4 119.5(3) . . ?
C6 C5 C1 135.2(3) . . ?
C4 C5 C1 105.3(2) . . ?
C5 C6 C7 117.4(3) . . ?
C5 C6 H6 121.3 . . ?
C7 C6 H6 121.3 . . ?
C8 C7 C6 123.6(3) . . ?
C8 C7 H7 118.2 . . ?
C6 C7 H7 118.2 . . ?
C7 C8 C9 120.1(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C4 C9 C10 116.4(3) . . ?
C4 C9 C8 116.2(3) . . ?
C10 C9 C8 127.4(3) . . ?
C11 C10 C9 121.1(3) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 122.4(3) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C3 C12 C11 118.1(3) . . ?
C3 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C18 C13 C14 123.0(3) . . ?
C18 C13 N1 117.0(3) . . ?
C14 C13 N1 120.0(3) . . ?
C15 C14 C13 116.4(4) . . ?
C15 C14 C19 120.6(3) . . ?
C13 C14 C19 123.0(3) . . ?
C16 C15 C14 122.0(4) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C15 C16 C17 120.3(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 121.1(4) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C13 C18 C17 117.1(3) . . ?
C13 C18 C22 121.5(3) . . ?
C17 C18 C22 121.4(4) . . ?
C14 C19 C20 112.7(4) . . ?
C14 C19 C21 111.0(4) . . ?
C20 C19 C21 110.1(4) . . ?
C14 C19 H19 107.6 . . ?
C20 C19 H19 107.6 . . ?
C21 C19 H19 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C24 112.9(4) . . ?
C18 C22 C23 111.2(4) . . ?
C24 C22 C23 110.5(4) . . ?
C18 C22 H22 107.3 . . ?
C24 C22 H22 107.3 . . ?
C23 C22 H22 107.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 123.3(3) . . ?
C30 C25 N2 120.2(3) . . ?
C26 C25 N2 116.5(3) . . ?
C25 C26 C27 116.4(3) . . ?
C25 C26 C31 122.0(3) . . ?
C27 C26 C31 121.6(3) . . ?
C28 C27 C26 121.9(4) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C29 C28 C27 120.1(3) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 121.1(4) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C25 C30 C29 116.8(3) . . ?
C25 C30 C34 122.4(3) . . ?
C29 C30 C34 120.8(3) . . ?
C33 C31 C26 111.7(4) . . ?
C33 C31 C32 110.7(4) . . ?
C26 C31 C32 112.2(4) . . ?
C33 C31 H31 107.3 . . ?
C26 C31 H31 107.3 . . ?
C32 C31 H31 107.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C35 111.6(3) . . ?
C30 C34 C36 111.6(4) . . ?
C35 C34 C36 109.4(4) . . ?
C30 C34 H34 108.0 . . ?
C35 C34 H34 108.0 . . ?
C36 C34 H34 108.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Cl3 C37 Cl4 113.1(3) . . ?
Cl3 C37 H37A 108.9 . . ?
Cl4 C37 H37A 108.9 . . ?
Cl3 C37 H37B 108.9 . . ?
Cl4 C37 H37B 108.9 . . ?
H37A C37 H37B 107.8 . . ?

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
N2 Cu N1 C1 -3.7(2) . . . . ?
Cl1 Cu N1 C1 177.1(2) . . . . ?
N2 Cu N1 C13 167.0(3) . . . . ?
Cl1 Cu N1 C13 -12.2(3) . . . . ?
N1 Cu N2 C2 6.1(2) . . . . ?
Cl2 Cu N2 C2 -175.1(2) . . . . ?
N1 Cu N2 C25 -170.0(3) . . . . ?
Cl2 Cu N2 C25 8.7(3) . . . . ?
C13 N1 C1 C5 6.4(6) . . . . ?
Cu N1 C1 C5 177.9(3) . . . . ?
C13 N1 C1 C2 -170.6(3) . . . . ?
Cu N1 C1 C2 0.9(4) . . . . ?
C25 N2 C2 C3 -1.0(5) . . . . ?
Cu N2 C2 C3 -177.6(3) . . . . ?
C25 N2 C2 C1 169.3(3) . . . . ?
Cu N2 C2 C1 -7.4(3) . . . . ?
N1 C1 C2 N2 4.6(4) . . . . ?
C5 C1 C2 N2 -173.2(3) . . . . ?
N1 C1 C2 C3 177.3(3) . . . . ?
C5 C1 C2 C3 -0.4(3) . . . . ?
N2 C2 C3 C12 -7.5(7) . . . . ?
C1 C2 C3 C12 -178.3(4) . . . . ?
N2 C2 C3 C4 171.2(3) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C12 C3 C4 C9 1.2(5) . . . . ?
C2 C3 C4 C9 -177.7(3) . . . . ?
C12 C3 C4 C5 178.8(3) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C9 C4 C5 C6 0.4(5) . . . . ?
C3 C4 C5 C6 -177.3(3) . . . . ?
C9 C4 C5 C1 177.5(3) . . . . ?
C3 C4 C5 C1 -0.2(4) . . . . ?
N1 C1 C5 C6 -0.4(7) . . . . ?
C2 C1 C5 C6 176.8(4) . . . . ?
N1 C1 C5 C4 -176.8(4) . . . . ?
C2 C1 C5 C4 0.4(3) . . . . ?
C4 C5 C6 C7 -0.6(5) . . . . ?
C1 C5 C6 C7 -176.6(4) . . . . ?
C5 C6 C7 C8 0.6(6) . . . . ?
C6 C7 C8 C9 -0.3(7) . . . . ?
C5 C4 C9 C10 -178.9(3) . . . . ?
C3 C4 C9 C10 -1.5(5) . . . . ?
C5 C4 C9 C8 -0.1(5) . . . . ?
C3 C4 C9 C8 177.4(3) . . . . ?
C7 C8 C9 C4 0.0(6) . . . . ?
C7 C8 C9 C10 178.8(4) . . . . ?
C4 C9 C10 C11 1.0(6) . . . . ?
C8 C9 C10 C11 -177.7(4) . . . . ?
C9 C10 C11 C12 -0.2(6) . . . . ?
C4 C3 C12 C11 -0.3(5) . . . . ?
C2 C3 C12 C11 178.2(4) . . . . ?
C10 C11 C12 C3 -0.1(6) . . . . ?
C1 N1 C13 C18 93.1(4) . . . . ?
Cu N1 C13 C18 -76.9(3) . . . . ?
C1 N1 C13 C14 -87.8(4) . . . . ?
Cu N1 C13 C14 102.1(3) . . . . ?
C18 C13 C14 C15 -2.4(5) . . . . ?
N1 C13 C14 C15 178.6(3) . . . . ?
C18 C13 C14 C19 175.5(3) . . . . ?
N1 C13 C14 C19 -3.4(5) . . . . ?
C13 C14 C15 C16 0.1(6) . . . . ?
C19 C14 C15 C16 -177.9(4) . . . . ?
C14 C15 C16 C17 1.6(7) . . . . ?
C15 C16 C17 C18 -1.2(6) . . . . ?
C14 C13 C18 C17 2.9(5) . . . . ?
N1 C13 C18 C17 -178.1(3) . . . . ?
C14 C13 C18 C22 -178.3(3) . . . . ?
N1 C13 C18 C22 0.7(5) . . . . ?
C16 C17 C18 C13 -1.0(6) . . . . ?
C16 C17 C18 C22 -179.8(4) . . . . ?
C15 C14 C19 C20 -58.4(5) . . . . ?
C13 C14 C19 C20 123.7(4) . . . . ?
C15 C14 C19 C21 65.6(5) . . . . ?
C13 C14 C19 C21 -112.3(4) . . . . ?
C13 C18 C22 C24 132.3(4) . . . . ?
C17 C18 C22 C24 -48.9(5) . . . . ?
C13 C18 C22 C23 -102.8(4) . . . . ?
C17 C18 C22 C23 75.9(5) . . . . ?
C2 N2 C25 C30 89.3(4) . . . . ?
Cu N2 C25 C30 -94.7(3) . . . . ?
C2 N2 C25 C26 -90.9(4) . . . . ?
Cu N2 C25 C26 85.1(3) . . . . ?
C30 C25 C26 C27 -6.8(5) . . . . ?
N2 C25 C26 C27 173.4(3) . . . . ?
C30 C25 C26 C31 174.3(3) . . . . ?
N2 C25 C26 C31 -5.5(5) . . . . ?
C25 C26 C27 C28 2.7(6) . . . . ?
C31 C26 C27 C28 -178.4(4) . . . . ?
C26 C27 C28 C29 2.3(6) . . . . ?
C27 C28 C29 C30 -3.5(6) . . . . ?
C26 C25 C30 C29 5.6(5) . . . . ?
N2 C25 C30 C29 -174.6(3) . . . . ?
C26 C25 C30 C34 -174.2(3) . . . . ?
N2 C25 C30 C34 5.5(4) . . . . ?
C28 C29 C30 C25 -0.3(5) . . . . ?
C28 C29 C30 C34 179.6(3) . . . . ?
C25 C26 C31 C33 100.1(5) . . . . ?
C27 C26 C31 C33 -78.8(5) . . . . ?
C25 C26 C31 C32 -135.0(4) . . . . ?
C27 C26 C31 C32 46.2(6) . . . . ?
C25 C30 C34 C35 116.6(4) . . . . ?
C29 C30 C34 C35 -63.3(5) . . . . ?
C25 C30 C34 C36 -120.6(4) . . . . ?
C29 C30 C34 C36 59.6(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        29.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.131
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.086

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.216 0.167 0.575 9.2 0.2
2 0.216 0.333 0.075 9.4 0.0
3 0.499 0.750 0.941 182.9 42.5
4 0.501 0.250 0.492 183.3 42.5
5 0.784 0.666 0.925 9.4 0.1
6 0.784 0.834 0.425 9.5 0.0
_platon_squeeze_details          
;
 The residual electron density was assigned to half a molecule of the
 pentane solvent [85/4 = 21 e per asymmetric unit; half a molecule of 
 C5H12 would give 21e].
;

_database_code_depnum_ccdc_archive 'CCDC 994400'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_cu_i_dimer

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H80 Cl2 Cu2 N4'
_chemical_formula_sum            'C72 H80 Cl2 Cu2 N4'
_chemical_formula_weight         1199.38
_chemical_absolute_configuration .

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'
Cu Cu 0.3201 1.2651 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  -P2ybc

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

_cell_length_a                   16.2640(11)
_cell_length_b                   12.2230(10)
_cell_length_c                   22.2710(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 132.99(5)
_cell_angle_gamma                90.00
_cell_volume                     3238(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    21322
_cell_measurement_theta_min      1.71
_cell_measurement_theta_max      30.05

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264
_exptl_absorpt_coefficient_mu    0.783
_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      173(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'π scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21322
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_sigmaI/netI    0.0709
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         30.05
_reflns_number_total             9426
_reflns_number_gt                6510
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.1005P)²+1.8743P] 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         9426
_refine_ls_number_parameters     355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0646
_refine_ls_wR_factor_ref         0.1995
_refine_ls_wR_factor_gt          0.1683
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_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
Cu Cu 0.03482(3) 0.46420(3) 0.96178(2) 0.03978(13) Uani 1 1 d . . .
Cl Cl 0.01039(6) 0.36034(6) 1.03338(4) 0.03978(13) Uani 1 1 d . . .
N1 N -0.03175(16) 0.39691(17) 0.85014(12) 0.0266(4) Uani 1 1 d . . .
N2 N 0.18252(17) 0.45502(18) 0.98471(12) 0.0294(4) Uani 1 1 d . . .
C1 C 0.04203(19) 0.3977(2) 0.84456(14) 0.0249(5) Uani 1 1 d . . .
C2 C 0.04216(19) 0.3618(2) 0.78170(14) 0.0256(5) Uani 1 1 d . . .
C3 C -0.0376(2) 0.3196(2) 0.70337(15) 0.0323(5) Uani 1 1 d . . .
H3 H -0.1129 0.3085 0.6787 0.039 Uiso 1 1 calc . . .
C4 C -0.0042(2) 0.2933(3) 0.66080(16) 0.0377(6) Uani 1 1 d . . .
H4 H -0.0587 0.2642 0.6069 0.045 Uiso 1 1 calc . . .
C5 C 0.1040(2) 0.3080(2) 0.69427(17) 0.0365(6) Uani 1 1 d . . .
H5 H 0.1227 0.2895 0.6633 0.044 Uiso 1 1 calc . . .
C6 C 0.1878(2) 0.3507(2) 0.77483(16) 0.0297(5) Uani 1 1 d . . .
C7 C 0.1539(2) 0.3763(2) 0.81632(14) 0.0265(5) Uani 1 1 d . . .
C8 C 0.3031(2) 0.3681(2) 0.81870(18) 0.0358(6) Uani 1 1 d . . .
H8 H 0.3302 0.3536 0.7928 0.043 Uiso 1 1 calc . . .
C9 C 0.3760(2) 0.4055(2) 0.89830(18) 0.0375(6) Uani 1 1 d . . .
H9 H 0.4528 0.4158 0.9263 0.045 Uiso 1 1 calc . . .
C10 C 0.3406(2) 0.4293(2) 0.93992(16) 0.0347(6) Uani 1 1 d . . .
H10 H 0.3927 0.4540 0.9952 0.042 Uiso 1 1 calc . . .
C11 C 0.2286(2) 0.4158(2) 0.89837(15) 0.0280(5) Uani 1 1 d . . .
C12 C 0.15995(19) 0.4313(2) 0.91847(14) 0.0267(5) Uani 1 1 d . . .
C13 C -0.1350(2) 0.3396(2) 0.78816(15) 0.0282(5) Uani 1 1 d . . .
C14 C -0.1347(2) 0.2257(2) 0.79768(17) 0.0346(6) Uani 1 1 d . . .
C15 C -0.2323(3) 0.1686(3) 0.7352(2) 0.0474(7) Uani 1 1 d . . .
H15 H -0.2337 0.0914 0.7392 0.057 Uiso 1 1 calc . . .
C16 C -0.3273(3) 0.2216(3) 0.6675(2) 0.0528(9) Uani 1 1 d . . .
H16 H -0.3922 0.1807 0.6246 0.063 Uiso 1 1 calc . . .
C17 C -0.3278(2) 0.3339(3) 0.6623(2) 0.0472(8) Uani 1 1 d . . .
H17 H -0.3946 0.3698 0.6166 0.057 Uiso 1 1 calc . . .
C18 C -0.2318(2) 0.3964(2) 0.72305(17) 0.0340(6) Uani 1 1 d . . .
C19 C -0.2354(2) 0.5199(2) 0.71777(19) 0.0403(7) Uani 1 1 d . . .
H19 H -0.1571 0.5479 0.7625 0.048 Uiso 1 1 calc . . .
C20 C -0.3075(4) 0.5646(3) 0.7328(3) 0.0687(11) Uani 1 1 d . . .
H20A H -0.3100 0.6446 0.7291 0.103 Uiso 1 1 calc . . .
H20B H -0.2751 0.5427 0.7875 0.103 Uiso 1 1 calc . . .
H20C H -0.3839 0.5353 0.6913 0.103 Uiso 1 1 calc . . .
C21 C -0.2776(4) 0.5608(3) 0.6367(3) 0.0696(11) Uani 1 1 d . . .
H21A H -0.2779 0.6410 0.6365 0.104 Uiso 1 1 calc . . .
H21B H -0.3540 0.5338 0.5918 0.104 Uiso 1 1 calc . . .
H21C H -0.2280 0.5342 0.6294 0.104 Uiso 1 1 calc . . .
C22 C -0.0315(3) 0.1663(2) 0.87284(19) 0.0430(7) Uani 1 1 d . . .
H22 H 0.0212 0.2229 0.9152 0.052 Uiso 1 1 calc . . .
C23 C -0.0603(4) 0.0887(3) 0.9101(3) 0.0673(11) Uani 1 1 d . . .
H23A H -0.0992 0.1293 0.9225 0.101 Uiso 1 1 calc . . .
H23B H 0.0090 0.0569 0.9608 0.101 Uiso 1 1 calc . . .
H23C H -0.1092 0.0301 0.8710 0.101 Uiso 1 1 calc . . .
C24 C 0.0300(3) 0.1040(3) 0.8543(2) 0.0518(8) Uani 1 1 d . . .
H24A H 0.0963 0.0678 0.9043 0.078 Uiso 1 1 calc . . .
H24B H 0.0537 0.1551 0.8346 0.078 Uiso 1 1 calc . . .
H24C H -0.0203 0.0489 0.8119 0.078 Uiso 1 1 calc . . .
C25 C 0.2978(2) 0.4638(2) 1.06053(15) 0.0347(6) Uani 1 1 d . . .
C26 C 0.3562(2) 0.3658(3) 1.10136(16) 0.0389(6) Uani 1 1 d . . .
C27 C 0.4676(3) 0.3756(3) 1.17668(17) 0.0493(8) Uani 1 1 d . . .
H27 H 0.5098 0.3113 1.2057 0.059 Uiso 1 1 calc . . .
C28 C 0.5174(3) 0.4763(3) 1.20960(18) 0.0538(9) Uani 1 1 d . . .
H28 H 0.5930 0.4807 1.2608 0.065 Uiso 1 1 calc . . .
C29 C 0.4574(2) 0.5711(3) 1.16826(18) 0.0476(7) Uani 1 1 d . . .
H29 H 0.4926 0.6401 1.1913 0.057 Uiso 1 1 calc . . .
C30 C 0.3460(2) 0.5668(3) 1.09326(16) 0.0377(6) Uani 1 1 d . . .
C31 C 0.3024(2) 0.2537(3) 1.06882(18) 0.0446(7) Uani 1 1 d . . .
H31 H 0.2308 0.2632 1.0102 0.053 Uiso 1 1 calc . . .
C32 C 0.2716(3) 0.2083(3) 1.1150(2) 0.0605(9) Uani 1 1 d . . .
H32A H 0.2359 0.1365 1.0924 0.091 Uiso 1 1 calc . . .
H32B H 0.2193 0.2584 1.1090 0.091 Uiso 1 1 calc . . .
H32C H 0.3398 0.2006 1.1733 0.091 Uiso 1 1 calc . . .
C33 C 0.3758(4) 0.1724(4) 1.0704(3) 0.0704(11) Uani 1 1 d . . .
H33A H 0.3946 0.2033 1.0404 0.106 Uiso 1 1 calc . . .
H33B H 0.3346 0.1037 1.0445 0.106 Uiso 1 1 calc . . .
H33C H 0.4451 0.1583 1.1274 0.106 Uiso 1 1 calc . . .
C34 C 0.2818(2) 0.6716(3) 1.04796(18) 0.0440(7) Uani 1 1 d . . .
H34 H 0.2006 0.6516 1.0037 0.053 Uiso 1 1 calc . . .
C35 C 0.2907(4) 0.7551(4) 1.1024(2) 0.0747(13) Uani 1 1 d . . .
H35A H 0.2468 0.8202 1.0699 0.112 Uiso 1 1 calc . . .
H35B H 0.3697 0.7757 1.1473 0.112 Uiso 1 1 calc . . .
H35C H 0.2615 0.7236 1.1251 0.112 Uiso 1 1 calc . . .
C36 C 0.3181(3) 0.7207(4) 1.0066(3) 0.0662(10) Uani 1 1 d . . .
H36A H 0.3105 0.6657 0.9710 0.099 Uiso 1 1 calc . . .
H36B H 0.3967 0.7442 1.0484 0.099 Uiso 1 1 calc . . .
H36C H 0.2705 0.7838 0.9735 0.099 Uiso 1 1 calc . . .


_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
Cu N1 2.088(2) . ?
Cu N2 2.091(2) . ?
Cu Cl 2.2752(11) . ?
Cu Cl 2.2935(8) 3_567 ?
Cu Cu 2.7526(9) 3_567 ?
Cl Cu 2.2935(8) 3_567 ?
N1 C1 1.288(3) . ?
N1 C13 1.434(3) . ?
N2 C12 1.287(3) . ?
N2 C25 1.436(3) . ?
C1 C2 1.469(3) . ?
C1 C12 1.500(4) . ?
C2 C3 1.380(3) . ?
C2 C7 1.420(3) . ?
C3 C4 1.414(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.419(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.397(3) . ?
C6 C8 1.421(4) . ?
C7 C11 1.421(3) . ?
C8 C9 1.375(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.415(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.472(3) . ?
C13 C18 1.396(4) . ?
C13 C14 1.408(4) . ?
C14 C15 1.390(4) . ?
C14 C22 1.520(4) . ?
C15 C16 1.379(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.404(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.512(4) . ?
C19 C21 1.514(5) . ?
C19 C20 1.523(5) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.523(5) . ?
C22 C23 1.529(5) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.397(4) . ?
C25 C26 1.409(4) . ?
C26 C27 1.402(4) . ?
C26 C31 1.517(5) . ?
C27 C28 1.377(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.395(4) . ?
C29 H29 0.9500 . ?
C30 C34 1.521(5) . ?
C31 C32 1.522(5) . ?
C31 C33 1.536(5) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.514(5) . ?
C34 C36 1.516(6) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

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 Cu N2 81.15(10) . . ?
N1 Cu Cl 114.72(7) . . ?
N2 Cu Cl 121.30(8) . . ?
N1 Cu Cl 120.12(8) . 3_567 ?
N2 Cu Cl 112.99(7) . 3_567 ?
Cl Cu Cl 105.90(4) . 3_567 ?
N1 Cu Cu 139.80(7) . 3_567 ?
N2 Cu Cu 139.01(7) . 3_567 ?
Cl Cu Cu 53.26(2) . 3_567 ?
Cl Cu Cu 52.65(3) 3_567 3_567 ?
Cu Cl Cu 74.10(4) . 3_567 ?
C1 N1 C13 117.9(2) . . ?
C1 N1 Cu 110.55(17) . . ?
C13 N1 Cu 130.91(17) . . ?
C12 N2 C25 119.2(2) . . ?
C12 N2 Cu 110.48(17) . . ?
C25 N2 Cu 130.16(17) . . ?
N1 C1 C2 134.2(2) . . ?
N1 C1 C12 118.3(2) . . ?
C2 C1 C12 107.2(2) . . ?
C3 C2 C7 119.0(2) . . ?
C3 C2 C1 134.9(2) . . ?
C7 C2 C1 106.1(2) . . ?
C2 C3 C4 118.2(2) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C5 C4 C3 122.7(2) . . ?
C5 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
C4 C5 C6 120.2(2) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C7 C6 C5 116.5(2) . . ?
C7 C6 C8 116.3(2) . . ?
C5 C6 C8 127.1(2) . . ?
C6 C7 C2 123.3(2) . . ?
C6 C7 C11 123.3(2) . . ?
C2 C7 C11 113.4(2) . . ?
C9 C8 C6 120.6(3) . . ?
C9 C8 H8 119.7 . . ?
C6 C8 H8 119.7 . . ?
C8 C9 C10 122.3(2) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
C11 C10 C9 118.5(2) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C10 C11 C7 119.0(2) . . ?
C10 C11 C12 135.2(2) . . ?
C7 C11 C12 105.9(2) . . ?
N2 C12 C11 134.0(2) . . ?
N2 C12 C1 118.1(2) . . ?
C11 C12 C1 107.4(2) . . ?
C18 C13 C14 122.3(2) . . ?
C18 C13 N1 120.5(2) . . ?
C14 C13 N1 117.1(2) . . ?
C15 C14 C13 117.4(3) . . ?
C15 C14 C22 120.9(3) . . ?
C13 C14 C22 121.7(3) . . ?
C16 C15 C14 121.5(3) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 121.5(3) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C13 C18 C17 117.1(3) . . ?
C13 C18 C19 122.2(2) . . ?
C17 C18 C19 120.7(3) . . ?
C18 C19 C21 112.6(3) . . ?
C18 C19 C20 109.6(3) . . ?
C21 C19 C20 110.7(3) . . ?
C18 C19 H19 107.9 . . ?
C21 C19 H19 107.9 . . ?
C20 C19 H19 107.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C22 C24 112.1(3) . . ?
C14 C22 C23 112.2(3) . . ?
C24 C22 C23 109.8(3) . . ?
C14 C22 H22 107.5 . . ?
C24 C22 H22 107.5 . . ?
C23 C22 H22 107.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 122.5(3) . . ?
C30 C25 N2 119.9(3) . . ?
C26 C25 N2 117.4(3) . . ?
C27 C26 C25 116.8(3) . . ?
C27 C26 C31 120.2(3) . . ?
C25 C26 C31 122.9(2) . . ?
C28 C27 C26 121.6(3) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C29 120.1(3) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C30 121.0(3) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C25 117.8(3) . . ?
C29 C30 C34 120.4(3) . . ?
C25 C30 C34 121.7(2) . . ?
C26 C31 C32 110.8(3) . . ?
C26 C31 C33 112.7(3) . . ?
C32 C31 C33 110.9(3) . . ?
C26 C31 H31 107.4 . . ?
C32 C31 H31 107.4 . . ?
C33 C31 H31 107.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C36 110.8(3) . . ?
C35 C34 C30 112.9(3) . . ?
C36 C34 C30 111.1(3) . . ?
C35 C34 H34 107.2 . . ?
C36 C34 H34 107.2 . . ?
C30 C34 H34 107.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

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 Cu Cl Cu -134.88(8) . . . 3_567 ?
N2 Cu Cl Cu 130.43(8) . . . 3_567 ?
Cl Cu Cl Cu 0.000(1) 3_567 . . 3_567 ?
N2 Cu N1 C1 -9.34(17) . . . . ?
Cl Cu N1 C1 -129.82(16) . . . . ?
Cl Cu N1 C1 102.17(17) 3_567 . . . ?
Cu Cu N1 C1 168.58(13) 3_567 . . . ?
N2 Cu N1 C13 161.1(2) . . . . ?
Cl Cu N1 C13 40.6(2) . . . . ?
Cl Cu N1 C13 -87.4(2) 3_567 . . . ?
Cu Cu N1 C13 -21.0(3) 3_567 . . . ?
N1 Cu N2 C12 10.28(18) . . . . ?
Cl Cu N2 C12 123.90(17) . . . . ?
Cl Cu N2 C12 -108.77(19) 3_567 . . . ?
Cu Cu N2 C12 -167.67(15) 3_567 . . . ?
N1 Cu N2 C25 -165.2(2) . . . . ?
Cl Cu N2 C25 -51.6(3) . . . . ?
Cl Cu N2 C25 75.7(2) 3_567 . . . ?
Cu Cu N2 C25 16.8(3) 3_567 . . . ?
C13 N1 C1 C2 8.2(4) . . . . ?
Cu N1 C1 C2 180.0(2) . . . . ?
C13 N1 C1 C12 -164.6(2) . . . . ?
Cu N1 C1 C12 7.2(3) . . . . ?
N1 C1 C2 C3 4.5(5) . . . . ?
C12 C1 C2 C3 177.8(3) . . . . ?
N1 C1 C2 C7 -174.7(3) . . . . ?
C12 C1 C2 C7 -1.4(3) . . . . ?
C7 C2 C3 C4 -0.4(4) . . . . ?
C1 C2 C3 C4 -179.5(3) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
C3 C4 C5 C6 0.3(5) . . . . ?
C4 C5 C6 C7 -0.2(4) . . . . ?
C4 C5 C6 C8 178.2(3) . . . . ?
C5 C6 C7 C2 -0.2(4) . . . . ?
C8 C6 C7 C2 -178.8(2) . . . . ?
C5 C6 C7 C11 177.5(2) . . . . ?
C8 C6 C7 C11 -1.1(4) . . . . ?
C3 C2 C7 C6 0.5(4) . . . . ?
C1 C2 C7 C6 179.9(2) . . . . ?
C3 C2 C7 C11 -177.4(2) . . . . ?
C1 C2 C7 C11 1.9(3) . . . . ?
C7 C6 C8 C9 1.5(4) . . . . ?
C5 C6 C8 C9 -176.9(3) . . . . ?
C6 C8 C9 C10 -0.5(5) . . . . ?
C8 C9 C10 C11 -1.0(5) . . . . ?
C9 C10 C11 C7 1.4(4) . . . . ?
C9 C10 C11 C12 -179.7(3) . . . . ?
C6 C7 C11 C10 -0.4(4) . . . . ?
C2 C7 C11 C10 177.6(2) . . . . ?
C6 C7 C11 C12 -179.6(2) . . . . ?
C2 C7 C11 C12 -1.6(3) . . . . ?
C25 N2 C12 C11 -4.6(5) . . . . ?
Cu N2 C12 C11 179.4(3) . . . . ?
C25 N2 C12 C1 166.4(2) . . . . ?
Cu N2 C12 C1 -9.7(3) . . . . ?
C10 C11 C12 N2 -6.7(6) . . . . ?
C7 C11 C12 N2 172.3(3) . . . . ?
C10 C11 C12 C1 -178.4(3) . . . . ?
C7 C11 C12 C1 0.7(3) . . . . ?
N1 C1 C12 N2 1.8(4) . . . . ?
C2 C1 C12 N2 -172.8(2) . . . . ?
N1 C1 C12 C11 175.0(2) . . . . ?
C2 C1 C12 C11 0.4(3) . . . . ?
C1 N1 C13 C18 -99.3(3) . . . . ?
Cu N1 C13 C18 90.9(3) . . . . ?
C1 N1 C13 C14 82.7(3) . . . . ?
Cu N1 C13 C14 -87.1(3) . . . . ?
C18 C13 C14 C15 6.1(4) . . . . ?
N1 C13 C14 C15 -176.0(2) . . . . ?
C18 C13 C14 C22 -174.4(3) . . . . ?
N1 C13 C14 C22 3.5(4) . . . . ?
C13 C14 C15 C16 -1.9(5) . . . . ?
C22 C14 C15 C16 178.6(3) . . . . ?
C14 C15 C16 C17 -2.4(6) . . . . ?
C15 C16 C17 C18 2.7(6) . . . . ?
C14 C13 C18 C17 -5.8(4) . . . . ?
N1 C13 C18 C17 176.3(3) . . . . ?
C14 C13 C18 C19 173.2(3) . . . . ?
N1 C13 C18 C19 -4.7(4) . . . . ?
C16 C17 C18 C13 1.3(5) . . . . ?
C16 C17 C18 C19 -177.7(3) . . . . ?
C13 C18 C19 C21 127.1(3) . . . . ?
C17 C18 C19 C21 -54.0(4) . . . . ?
C13 C18 C19 C20 -109.3(3) . . . . ?
C17 C18 C19 C20 69.7(4) . . . . ?
C15 C14 C22 C24 75.4(4) . . . . ?
C13 C14 C22 C24 -104.1(3) . . . . ?
C15 C14 C22 C23 -48.6(4) . . . . ?
C13 C14 C22 C23 131.9(3) . . . . ?
C12 N2 C25 C30 103.5(3) . . . . ?
Cu N2 C25 C30 -81.3(3) . . . . ?
C12 N2 C25 C26 -79.8(3) . . . . ?
Cu N2 C25 C26 95.3(3) . . . . ?
C30 C25 C26 C27 -1.4(4) . . . . ?
N2 C25 C26 C27 -178.0(3) . . . . ?
C30 C25 C26 C31 176.2(3) . . . . ?
N2 C25 C26 C31 -0.4(4) . . . . ?
C25 C26 C27 C28 0.5(5) . . . . ?
C31 C26 C27 C28 -177.1(3) . . . . ?
C26 C27 C28 C29 0.0(6) . . . . ?
C27 C28 C29 C30 0.4(6) . . . . ?
C28 C29 C30 C25 -1.2(5) . . . . ?
C28 C29 C30 C34 -179.1(3) . . . . ?
C26 C25 C30 C29 1.7(4) . . . . ?
N2 C25 C30 C29 178.2(3) . . . . ?
C26 C25 C30 C34 179.6(3) . . . . ?
N2 C25 C30 C34 -3.9(4) . . . . ?
C27 C26 C31 C32 75.4(4) . . . . ?
C25 C26 C31 C32 -102.2(3) . . . . ?
C27 C26 C31 C33 -49.6(4) . . . . ?
C25 C26 C31 C33 132.9(3) . . . . ?
C29 C30 C34 C35 -49.2(5) . . . . ?
C25 C30 C34 C35 133.0(3) . . . . ?
C29 C30 C34 C36 76.0(4) . . . . ?
C25 C30 C34 C36 -101.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        30.05
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.750
_refine_diff_density_min         -1.684
_refine_diff_density_rms         0.211
_database_code_depnum_ccdc_archive 'CCDC 994401'
