# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 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.
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
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#  from this site to visualise CIF-encoded structures and 
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data_cu100


_audit_creation_date             2013-04-16T14:39:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#------------------ CHEMICAL INFORMATION ------------------------------------#

_chemical_name_systematic        
;
Bis[di(2-pyridylmethyl)aminecopper(II)]-(\m~2~-1,2-bis(4-pyridyl)ethane)
Tetraperchlorate Dihydrate
;
_chemical_formula_moiety         '(C36 H38 N8 Cu2 4+) 4(Cl O4 1-) 2(H2 O)'
_chemical_formula_sum            'C36 H42 Cl4 Cu2 N8 O18'
_chemical_formula_weight         1143.67
#------------------ UNIT CELL INFORMATION -----------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   22.228(8)
_cell_length_b                   8.878(3)
_cell_length_c                   17.393(5)
_cell_angle_alpha                86.265(14)
_cell_angle_beta                 82.354(14)
_cell_angle_gamma                79.121(11)
_cell_volume                     3338.0(19)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9988
_cell_measurement_theta_min      2.09
_cell_measurement_theta_max      25.38

#------------------ CRYSTAL INFORMATION -------------------------------------#

_exptl_crystal_description       lathe
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1770
_exptl_absorpt_coefficient_mu    1.281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6627
_exptl_absorpt_correction_T_max  0.9045

#------------------ DATA COLLECTION INFORMATION -----------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_measurement_device_type  'Rigaku Saturn 724 with CCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            26898
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.988
_reflns_number_total             12051
_reflns_number_gt                9988
_reflns_threshold_expression     I>2s\(I)

#------------------ COMPUTER PROGRAMS USED ----------------------------------#

_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_computing_structure_refinement  
;
SHELXL-97 (Sheldrick, 2008), 
IDEAL (Gould et al., 1988)
;
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#------------------ REFINEMENT INFORMATION ----------------------------------#

_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^)+(0.1111P)^2^+6.5239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12051
_refine_ls_number_parameters     920
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_R_factor_gt           0.0771
_refine_ls_wR_factor_ref         0.2206
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.57
_refine_diff_density_min         -1.911

#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

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 0 '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 0.006 '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'

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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
Cu1 Cu 0.64109(2) 0.09117(6) 0.77553(3) 0.02204(18) Uani 1 d . . .
N1 N 0.60748(17) 0.2001(4) 0.6829(2) 0.0210(8) Uani 1 d . . .
N2 N 0.72939(18) 0.1048(4) 0.7444(2) 0.0240(8) Uani 1 d . . .
N3 N 0.67478(19) -0.0249(5) 0.8683(2) 0.0286(9) Uani 1 d . . .
H3 H 0.6707 0.0447 0.9072 0.034 Uiso 1 calc R . .
N4 N 0.56180(18) 0.0378(4) 0.8273(2) 0.0243(8) Uani 1 d . . .
C1 C 0.6037(2) 0.3536(5) 0.6702(3) 0.0245(10) Uani 1 d . . .
H1 H 0.6177 0.4098 0.7068 0.029 Uiso 1 calc R . .
C2 C 0.5803(2) 0.4314(5) 0.6061(3) 0.0277(11) Uani 1 d . . .
H2 H 0.5804 0.5382 0.5977 0.033 Uiso 1 calc R . .
C3 C 0.5566(2) 0.3530(5) 0.5539(3) 0.0240(10) Uani 1 d . . .
C4 C 0.5609(2) 0.1952(5) 0.5670(3) 0.0288(11) Uani 1 d . . .
H4 H 0.5459 0.1372 0.5323 0.035 Uiso 1 calc R . .
C5 C 0.5868(2) 0.1238(5) 0.6299(3) 0.0273(10) Uani 1 d . . .
H5 H 0.5905 0.0155 0.6367 0.033 Uiso 1 calc R . .
C6 C 0.5271(3) 0.4372(6) 0.4862(3) 0.0322(12) Uani 1 d . . .
H6A H 0.5123 0.3635 0.4562 0.039 Uiso 1 calc R . .
H6B H 0.5582 0.4837 0.4514 0.039 Uiso 1 calc R . .
C7 C 0.7523(2) 0.1961(6) 0.6862(3) 0.0295(11) Uani 1 d . . .
H7 H 0.7245 0.2588 0.6552 0.035 Uiso 1 calc R . .
C8 C 0.8140(2) 0.2007(6) 0.6708(3) 0.0349(12) Uani 1 d . . .
H8 H 0.8287 0.2652 0.6296 0.042 Uiso 1 calc R . .
C9 C 0.8549(2) 0.1095(6) 0.7162(3) 0.0329(12) Uani 1 d . . .
H9 H 0.8979 0.1105 0.7068 0.039 Uiso 1 calc R . .
C10 C 0.8312(2) 0.0168(6) 0.7758(3) 0.0304(11) Uani 1 d . . .
H10 H 0.858 -0.046 0.8081 0.036 Uiso 1 calc R . .
C11 C 0.7692(2) 0.0166(5) 0.7876(3) 0.0225(10) Uani 1 d . . .
C12 C 0.7408(2) -0.0859(5) 0.8498(3) 0.0269(10) Uani 1 d . . .
H12A H 0.7465 -0.1912 0.831 0.032 Uiso 1 calc R . .
H12B H 0.7615 -0.0908 0.897 0.032 Uiso 1 calc R . .
C13 C 0.6353(2) -0.1392(6) 0.8963(3) 0.0298(11) Uani 1 d . . .
H13A H 0.6375 -0.1638 0.9523 0.036 Uiso 1 calc R . .
H13B H 0.6501 -0.235 0.868 0.036 Uiso 1 calc R . .
C14 C 0.5694(2) -0.0743(5) 0.8832(3) 0.0251(10) Uani 1 d . . .
C15 C 0.5194(2) -0.1262(5) 0.9258(3) 0.0294(11) Uani 1 d . . .
H15 H 0.5258 -0.2049 0.9651 0.035 Uiso 1 calc R . .
C16 C 0.4598(2) -0.0617(6) 0.9104(3) 0.0312(11) Uani 1 d . . .
H16 H 0.4249 -0.0964 0.9385 0.037 Uiso 1 calc R . .
C17 C 0.4525(2) 0.0552(6) 0.8528(3) 0.0295(11) Uani 1 d . . .
H17 H 0.4124 0.1023 0.8413 0.035 Uiso 1 calc R . .
C18 C 0.5041(2) 0.1009(5) 0.8129(3) 0.0262(10) Uani 1 d . . .
H18 H 0.4989 0.1801 0.7736 0.031 Uiso 1 calc R . .
Cu2 Cu 0.97350(3) -0.53834(6) 0.77085(3) 0.02265(18) Uani 1 d . . .
N31 N 0.93820(17) -0.4352(4) 0.6777(2) 0.0221(8) Uani 1 d . . .
N32 N 1.06034(18) -0.5199(5) 0.7354(2) 0.0262(9) Uani 1 d . . .
N33 N 1.00944(18) -0.6564(4) 0.8612(2) 0.0249(9) Uani 1 d . . .
H33 H 1.006 -0.588 0.9005 0.03 Uiso 1 calc R . .
N34 N 0.89628(18) -0.5998(4) 0.8229(2) 0.0250(9) Uani 1 d . . .
C31 C 0.9284(2) -0.2810(5) 0.6668(3) 0.0275(10) Uani 1 d . . .
H31 H 0.94 -0.2208 0.7036 0.033 Uiso 1 calc R . .
C32 C 0.9019(2) -0.2085(5) 0.6037(3) 0.0293(11) Uani 1 d . . .
H32 H 0.8964 -0.0998 0.5974 0.035 Uiso 1 calc R . .
C33 C 0.8834(2) -0.2912(6) 0.5496(3) 0.0300(11) Uani 1 d . . .
C34 C 0.8954(2) -0.4502(6) 0.5606(3) 0.0309(11) Uani 1 d . . .
H34 H 0.8846 -0.5126 0.5242 0.037 Uiso 1 calc R . .
C35 C 0.9227(2) -0.5172(6) 0.6232(3) 0.0299(11) Uani 1 d . . .
H35 H 0.9311 -0.6261 0.6285 0.036 Uiso 1 calc R . .
C36 C 0.8503(3) -0.2155(7) 0.4827(3) 0.0531(17) Uani 1 d . . .
H36A H 0.8809 -0.1762 0.4437 0.064 Uiso 1 calc R . .
H36B H 0.8345 -0.295 0.458 0.064 Uiso 1 calc R . .
C37 C 1.0811(2) -0.4287(6) 0.6766(3) 0.0302(11) Uani 1 d . . .
H37 H 1.0518 -0.3626 0.6489 0.036 Uiso 1 calc R . .
C38 C 1.1423(2) -0.4275(6) 0.6555(3) 0.0357(12) Uani 1 d . . .
H38 H 1.1552 -0.3618 0.6138 0.043 Uiso 1 calc R . .
C39 C 1.1854(2) -0.5235(6) 0.6955(3) 0.0358(12) Uani 1 d . . .
H39 H 1.2283 -0.5255 0.6814 0.043 Uiso 1 calc R . .
C40 C 1.1646(2) -0.6166(6) 0.7566(3) 0.0310(11) Uani 1 d . . .
H40 H 1.1932 -0.6822 0.7855 0.037 Uiso 1 calc R . .
C41 C 1.1017(2) -0.6133(5) 0.7751(3) 0.0241(10) Uani 1 d . . .
C42 C 1.0760(2) -0.7152(5) 0.8394(3) 0.0281(10) Uani 1 d . . .
H42A H 1.082 -0.8214 0.8217 0.034 Uiso 1 calc R . .
H42B H 1.0984 -0.7173 0.8851 0.034 Uiso 1 calc R . .
C43 C 0.9717(2) -0.7733(5) 0.8903(3) 0.0277(10) Uani 1 d . . .
H43A H 0.9746 -0.7969 0.9462 0.033 Uiso 1 calc R . .
H43B H 0.9871 -0.869 0.8621 0.033 Uiso 1 calc R . .
C44 C 0.9055(2) -0.7124(5) 0.8780(3) 0.0242(10) Uani 1 d . . .
C45 C 0.8557(2) -0.7679(5) 0.9205(3) 0.0272(10) Uani 1 d . . .
H45 H 0.8625 -0.8476 0.9592 0.033 Uiso 1 calc R . .
C46 C 0.7959(2) -0.7045(6) 0.9053(3) 0.0310(11) Uani 1 d . . .
H46 H 0.7614 -0.7411 0.9331 0.037 Uiso 1 calc R . .
C47 C 0.7877(2) -0.5871(6) 0.8488(3) 0.0308(11) Uani 1 d . . .
H47 H 0.7473 -0.5414 0.838 0.037 Uiso 1 calc R . .
C48 C 0.8380(2) -0.5378(5) 0.8090(3) 0.0281(10) Uani 1 d . . .
H48 H 0.832 -0.4577 0.7703 0.034 Uiso 1 calc R . .
Cu3 Cu 0.69231(3) 0.25834(6) 0.21212(3) 0.02319(18) Uani 1 d . . .
N51 N 0.71974(18) 0.1432(4) 0.3068(2) 0.0247(8) Uani 1 d . . F
N52 N 0.60272(18) 0.2666(4) 0.2417(2) 0.0258(9) Uani 1 d . . F
N53 N 0.66417(19) 0.3878(5) 0.1200(2) 0.0295(9) Uani 1 d . . F
H53 H 0.6658 0.3217 0.0802 0.035 Uiso 1 calc R . .
N54 N 0.77458(19) 0.3004(4) 0.1657(2) 0.0251(9) Uani 1 d . . F
C51 C 0.7347(3) -0.0097(6) 0.3103(3) 0.0365(12) Uani 1 d . . .
H51 H 0.7283 -0.0652 0.2681 0.044 Uiso 1 calc R . F
C52 C 0.7589(3) -0.0897(7) 0.3729(3) 0.0568(19) Uani 1 d . . F
H52 H 0.7681 -0.1987 0.3738 0.068 Uiso 1 calc R . .
C53 C 0.7701(3) -0.0122(8) 0.4345(3) 0.0462(16) Uani 1 d . . .
C54 C 0.7508(3) 0.1429(7) 0.4331(3) 0.0412(14) Uani 1 d . . F
H54 H 0.7543 0.1998 0.4762 0.049 Uiso 1 calc R . .
C55 C 0.7265(3) 0.2164(6) 0.3702(3) 0.0411(14) Uani 1 d . . .
H55 H 0.7137 0.3246 0.3707 0.049 Uiso 1 calc R . F
C56 C 0.8010(4) -0.0944(11) 0.5011(4) 0.109(4) Uani 1 d . . F
H56A H 0.8163 -0.018 0.5288 0.13 Uiso 1 calc R . .
H56B H 0.7694 -0.1353 0.5378 0.13 Uiso 1 calc R . .
C57 C 0.5762(2) 0.1781(6) 0.2975(3) 0.0335(12) Uani 1 d . . .
H57 H 0.6017 0.1086 0.3286 0.04 Uiso 1 calc R . F
C58 C 0.5138(3) 0.1857(7) 0.3103(3) 0.0394(13) Uani 1 d . . F
H58 H 0.4963 0.1225 0.35 0.047 Uiso 1 calc R . .
C59 C 0.4760(3) 0.2873(7) 0.2645(4) 0.0456(15) Uani 1 d . . .
H59 H 0.4324 0.2945 0.2726 0.055 Uiso 1 calc R . F
C60 C 0.5030(2) 0.3765(6) 0.2076(3) 0.0367(13) Uani 1 d . . F
H60 H 0.4783 0.4461 0.1755 0.044 Uiso 1 calc R . .
C61 C 0.5667(2) 0.3637(6) 0.1975(3) 0.0306(11) Uani 1 d . . .
C62 C 0.5993(2) 0.4624(6) 0.1382(3) 0.0327(11) Uani 1 d . . F
H62A H 0.5788 0.4765 0.0903 0.039 Uiso 1 calc R . .
H62B H 0.5971 0.5647 0.1589 0.039 Uiso 1 calc R . .
C63 C 0.7090(2) 0.4914(6) 0.0937(3) 0.0309(11) Uani 1 d . . .
H63A H 0.6968 0.5885 0.1214 0.037 Uiso 1 calc R . F
H63B H 0.7091 0.5163 0.0373 0.037 Uiso 1 calc R . .
C64 C 0.7722(2) 0.4134(5) 0.1098(3) 0.0275(10) Uani 1 d . . F
C65 C 0.8254(2) 0.4558(6) 0.0710(3) 0.0315(11) Uani 1 d . . .
H65 H 0.8228 0.5374 0.0328 0.038 Uiso 1 calc R . F
C66 C 0.8826(3) 0.3783(6) 0.0884(3) 0.0342(12) Uani 1 d . . F
H66 H 0.9196 0.4049 0.0617 0.041 Uiso 1 calc R . .
C67 C 0.8849(2) 0.2608(6) 0.1456(3) 0.0326(12) Uani 1 d . . .
H67 H 0.9234 0.2061 0.1589 0.039 Uiso 1 calc R . F
C68 C 0.8307(2) 0.2256(5) 0.1825(3) 0.0258(10) Uani 1 d . . F
H68 H 0.8324 0.1454 0.2215 0.031 Uiso 1 calc R . .
O1 O 1.0714(3) -0.1820(6) 0.4853(3) 0.0733(15) Uani 1 d G . .
O2 O 0.7384(2) -0.5189(5) 0.4951(6) 0.164(4) Uani 1 d G . .
O3 O 0.4116(2) 0.1809(5) 0.4736(3) 0.0530(11) Uani 1 d G . .
Cl1 Cl 0.60763(5) 0.36653(11) 0.92415(6) 0.0253(3) Uani 1 d G 1 A
O11 O 0.62777(12) 0.3375(3) 0.84357(11) 0.0338(8) Uani 1 d G 1 A
O12 O 0.64062(11) 0.2490(2) 0.97160(13) 0.0338(8) Uani 1 d G 1 A
O13 O 0.61961(13) 0.5137(2) 0.94105(14) 0.0412(10) Uani 1 d G 1 A
O14 O 0.54254(9) 0.3659(3) 0.94036(15) 0.0521(11) Uani 1 d G 1 A
Cl2 Cl 0.70603(6) -0.29482(19) 0.67628(8) 0.0497(4) Uani 1 d G 2 B
O21 O 0.66490(15) -0.1697(4) 0.7063(3) 0.083(2) Uani 1 d G 2 B
O22 O 0.76552(13) -0.2780(4) 0.6834(2) 0.0573(13) Uani 1 d G 2 B
O23 O 0.69370(18) -0.4271(4) 0.7165(4) 0.249(8) Uani 1 d G 2 B
O24 O 0.69998(18) -0.3045(8) 0.59883(18) 0.327(12) Uani 1 d G 2 B
Cl3 Cl 0.93081(5) -0.26653(11) 0.91960(6) 0.0247(3) Uani 1 d G 3 C
O31 O 0.95573(13) -0.2977(3) 0.84085(12) 0.0392(9) Uani 1 d G 3 C
O32 O 0.95626(12) -0.3894(3) 0.96989(13) 0.0359(9) Uani 1 d G 3 C
O33 O 0.94615(13) -0.1260(3) 0.93996(15) 0.0483(11) Uani 1 d G 3 C
O34 O 0.86509(9) -0.2530(3) 0.92769(17) 0.0595(13) Uani 1 d G 3 C
Cl40 Cl 1.0342(2) -0.9596(4) 0.6847(2) 0.0246(9) Uani 0.672(18) d PG 4 D
O41 O 1.0129(4) -0.8002(7) 0.6954(4) 0.053(3) Uani 0.672(18) d PG 4 D
O42 O 1.0993(3) -0.9942(11) 0.6842(5) 0.068(4) Uani 0.672(18) d PG 4 D
O43 O 1.0058(3) -1.0454(8) 0.7462(3) 0.041(2) Uani 0.672(18) d PG 4 D
O44 O 1.0187(4) -0.9986(7) 0.6127(4) 0.063(3) Uani 0.672(18) d PG 4 D
Cl41 Cl 1.0413(5) -0.9431(15) 0.6690(9) 0.053(3) Uani 0.328(18) d PG 5 D
O46 O 1.0029(10) -0.813(3) 0.6960(16) 0.119(14) Uani 0.328(18) d PG 5 D
O47 O 1.0998(7) -0.944(3) 0.6857(9) 0.041(5) Uani 0.328(18) d PG 5 D
O48 O 1.0206(13) -1.070(3) 0.704(3) 0.27(3) Uani 0.328(18) d PG 5 D
O49 O 1.0418(10) -0.946(5) 0.5903(11) 0.32(4) Uani 0.328(18) d PG 5 D
Cl50 Cl 0.63153(17) 0.6554(4) 0.31633(19) 0.0350(11) Uani 0.586(8) d PG 6 E
O51 O 0.6697(3) 0.5353(10) 0.2754(5) 0.094(4) Uani 0.586(8) d PG 6 E
O52 O 0.5697(3) 0.6417(11) 0.3172(5) 0.111(6) Uani 0.586(8) d PG 6 E
O53 O 0.6458(4) 0.6485(10) 0.3927(4) 0.127(6) Uani 0.586(8) d PG 6 E
O54 O 0.6409(5) 0.7962(9) 0.2801(6) 0.172(9) Uani 0.586(8) d PG 6 E
Cl51 Cl 0.6254(2) 0.6811(5) 0.3245(3) 0.0322(17) Uiso 0.414(8) d PG 7 E
O56 O 0.6694(3) 0.6958(10) 0.2566(4) 0.044(3) Uiso 0.414(8) d PG 7 E
O57 O 0.5751(4) 0.6174(9) 0.3033(5) 0.023(2) Uiso 0.414(8) d PG 7 E
O58 O 0.6555(4) 0.5808(8) 0.3823(4) 0.037(3) Uiso 0.414(8) d PG 7 E
O59 O 0.6018(4) 0.8305(8) 0.3558(5) 0.053(3) Uiso 0.414(8) d PG 7 E
Cl6 Cl 0.73534(5) -0.04247(11) 0.08409(6) 0.0256(3) Uani 1 d G 8 F
O61 O 0.68956(11) 0.0383(3) 0.13950(14) 0.0337(8) Uani 1 d G 8 F
O62 O 0.78453(12) -0.1271(4) 0.12277(16) 0.0780(17) Uani 1 d G 8 F
O63 O 0.70861(13) -0.1455(3) 0.04546(16) 0.0643(14) Uani 1 d G 8 F
O64 O 0.75867(14) 0.0644(3) 0.02864(15) 0.0510(11) Uani 1 d G 8 F

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0220(3) 0.0195(3) 0.0252(3) 0.0079(2) -0.0071(2) -0.0056(2)
N1 0.0215(19) 0.0178(19) 0.025(2) 0.0038(15) -0.0058(16) -0.0052(15)
N2 0.026(2) 0.024(2) 0.023(2) -0.0007(16) -0.0061(16) -0.0049(16)
N3 0.031(2) 0.024(2) 0.033(2) 0.0086(17) -0.0112(18) -0.0080(17)
N4 0.027(2) 0.0186(19) 0.029(2) 0.0017(16) -0.0036(17) -0.0103(16)
C1 0.029(3) 0.018(2) 0.028(2) 0.0042(18) -0.009(2) -0.0091(19)
C2 0.041(3) 0.018(2) 0.027(3) 0.0065(18) -0.015(2) -0.008(2)
C3 0.027(2) 0.022(2) 0.022(2) 0.0003(18) -0.0069(19) -0.0024(19)
C4 0.034(3) 0.022(2) 0.033(3) -0.003(2) -0.013(2) -0.005(2)
C5 0.030(3) 0.019(2) 0.036(3) -0.0004(19) -0.012(2) -0.0071(19)
C6 0.043(3) 0.030(3) 0.021(2) 0.000(2) -0.010(2) 0.003(2)
C7 0.025(3) 0.036(3) 0.028(3) 0.007(2) -0.005(2) -0.009(2)
C8 0.030(3) 0.034(3) 0.042(3) 0.003(2) 0.000(2) -0.012(2)
C9 0.021(2) 0.033(3) 0.046(3) -0.005(2) -0.002(2) -0.008(2)
C10 0.030(3) 0.028(3) 0.035(3) -0.007(2) -0.010(2) -0.002(2)
C11 0.025(2) 0.018(2) 0.025(2) -0.0009(18) -0.0070(19) -0.0028(18)
C12 0.029(3) 0.024(2) 0.028(3) 0.0050(19) -0.011(2) -0.003(2)
C13 0.034(3) 0.026(2) 0.032(3) 0.012(2) -0.009(2) -0.012(2)
C14 0.035(3) 0.020(2) 0.023(2) 0.0022(18) -0.009(2) -0.010(2)
C15 0.041(3) 0.026(3) 0.026(3) 0.004(2) -0.005(2) -0.019(2)
C16 0.031(3) 0.030(3) 0.035(3) -0.008(2) 0.004(2) -0.014(2)
C17 0.029(3) 0.029(3) 0.032(3) -0.006(2) -0.002(2) -0.008(2)
C18 0.024(2) 0.024(2) 0.032(3) 0.000(2) -0.005(2) -0.0066(19)
Cu2 0.0238(3) 0.0216(3) 0.0238(3) 0.0054(2) -0.0081(2) -0.0059(2)
N31 0.024(2) 0.0196(19) 0.024(2) 0.0050(15) -0.0070(16) -0.0085(16)
N32 0.028(2) 0.027(2) 0.025(2) 0.0011(16) -0.0079(17) -0.0059(17)
N33 0.031(2) 0.021(2) 0.025(2) 0.0029(16) -0.0088(17) -0.0078(17)
N34 0.030(2) 0.022(2) 0.025(2) 0.0008(16) -0.0078(17) -0.0081(17)
C31 0.036(3) 0.021(2) 0.030(3) 0.0032(19) -0.012(2) -0.011(2)
C32 0.036(3) 0.019(2) 0.032(3) 0.0032(19) -0.009(2) -0.003(2)
C33 0.035(3) 0.029(3) 0.026(3) 0.004(2) -0.013(2) -0.001(2)
C34 0.045(3) 0.026(3) 0.026(3) 0.001(2) -0.015(2) -0.011(2)
C35 0.038(3) 0.021(2) 0.034(3) 0.003(2) -0.013(2) -0.008(2)
C36 0.077(5) 0.043(3) 0.034(3) -0.003(3) -0.022(3) 0.014(3)
C37 0.028(3) 0.030(3) 0.031(3) 0.005(2) -0.003(2) -0.004(2)
C38 0.037(3) 0.037(3) 0.034(3) 0.004(2) 0.000(2) -0.014(2)
C39 0.029(3) 0.035(3) 0.046(3) -0.009(2) -0.002(2) -0.010(2)
C40 0.030(3) 0.026(3) 0.038(3) -0.009(2) -0.010(2) -0.002(2)
C41 0.031(3) 0.022(2) 0.022(2) -0.0042(18) -0.0076(19) -0.0070(19)
C42 0.032(3) 0.021(2) 0.032(3) 0.0002(19) -0.012(2) -0.002(2)
C43 0.035(3) 0.024(2) 0.026(2) 0.0069(19) -0.007(2) -0.010(2)
C44 0.035(3) 0.018(2) 0.021(2) -0.0027(17) -0.009(2) -0.0058(19)
C45 0.038(3) 0.022(2) 0.025(2) 0.0028(18) -0.003(2) -0.014(2)
C46 0.032(3) 0.031(3) 0.032(3) -0.005(2) 0.001(2) -0.013(2)
C47 0.026(3) 0.028(3) 0.039(3) -0.001(2) -0.005(2) -0.005(2)
C48 0.025(3) 0.024(2) 0.035(3) 0.003(2) -0.008(2) -0.0021(19)
Cu3 0.0237(3) 0.0220(3) 0.0254(3) 0.0047(2) -0.0075(2) -0.0069(2)
N51 0.029(2) 0.025(2) 0.022(2) 0.0030(16) -0.0058(16) -0.0106(17)
N52 0.028(2) 0.025(2) 0.026(2) -0.0051(16) -0.0063(17) -0.0059(17)
N53 0.034(2) 0.026(2) 0.029(2) 0.0014(17) -0.0095(18) -0.0036(18)
N54 0.033(2) 0.021(2) 0.025(2) 0.0010(16) -0.0078(17) -0.0094(17)
C51 0.047(3) 0.030(3) 0.031(3) -0.003(2) -0.016(2) 0.005(2)
C52 0.085(5) 0.041(4) 0.032(3) 0.003(3) -0.021(3) 0.027(3)
C53 0.041(3) 0.065(4) 0.026(3) -0.006(3) -0.014(2) 0.017(3)
C54 0.053(4) 0.051(4) 0.026(3) -0.001(2) -0.014(2) -0.020(3)
C55 0.068(4) 0.033(3) 0.030(3) 0.003(2) -0.013(3) -0.023(3)
C56 0.114(7) 0.143(8) 0.030(4) -0.010(4) -0.030(4) 0.092(6)
C57 0.036(3) 0.033(3) 0.035(3) -0.005(2) -0.002(2) -0.013(2)
C58 0.035(3) 0.041(3) 0.045(3) -0.011(3) 0.005(2) -0.018(3)
C59 0.028(3) 0.050(4) 0.062(4) -0.028(3) -0.002(3) -0.007(3)
C60 0.026(3) 0.041(3) 0.044(3) -0.016(3) -0.009(2) -0.002(2)
C61 0.031(3) 0.028(3) 0.035(3) -0.012(2) -0.013(2) -0.001(2)
C62 0.034(3) 0.036(3) 0.027(3) -0.002(2) -0.011(2) 0.003(2)
C63 0.045(3) 0.022(2) 0.027(3) 0.0073(19) -0.012(2) -0.008(2)
C64 0.045(3) 0.018(2) 0.023(2) 0.0004(18) -0.006(2) -0.012(2)
C65 0.048(3) 0.031(3) 0.019(2) -0.0015(19) 0.000(2) -0.020(2)
C66 0.039(3) 0.040(3) 0.029(3) -0.012(2) 0.003(2) -0.022(2)
C67 0.028(3) 0.031(3) 0.041(3) -0.010(2) -0.007(2) -0.006(2)
C68 0.025(2) 0.023(2) 0.031(3) -0.0006(19) -0.006(2) -0.0081(19)
O1 0.081(4) 0.050(3) 0.087(4) -0.023(3) 0.000(3) -0.008(3)
O2 0.159(8) 0.121(7) 0.212(10) -0.066(7) -0.026(7) -0.005(6)
O3 0.071(3) 0.040(2) 0.046(2) -0.0100(19) 0.003(2) -0.012(2)
Cl1 0.0315(6) 0.0222(6) 0.0239(6) 0.0028(4) -0.0057(5) -0.0088(5)
O11 0.051(2) 0.0291(19) 0.0225(18) 0.0020(14) -0.0059(16) -0.0105(16)
O12 0.050(2) 0.0210(17) 0.0323(19) 0.0041(14) -0.0143(17) -0.0067(15)
O13 0.072(3) 0.0195(18) 0.035(2) 0.0020(15) -0.0141(19) -0.0122(18)
O14 0.034(2) 0.065(3) 0.056(3) 0.014(2) -0.0021(19) -0.013(2)
Cl2 0.0309(7) 0.0764(11) 0.0453(8) -0.0280(8) -0.0087(6) -0.0071(7)
O21 0.053(3) 0.040(3) 0.163(6) -0.026(3) -0.049(3) 0.003(2)
O22 0.032(2) 0.099(4) 0.040(2) 0.003(2) -0.0042(19) -0.012(2)
O23 0.119(6) 0.037(4) 0.63(2) 0.052(7) -0.189(11) -0.047(4)
O24 0.097(6) 0.81(3) 0.069(5) -0.163(12) -0.030(5) -0.021(12)
Cl3 0.0279(6) 0.0220(6) 0.0250(6) 0.0041(4) -0.0092(5) -0.0038(4)
O31 0.065(3) 0.0288(19) 0.0264(19) -0.0010(15) -0.0049(18) -0.0148(18)
O32 0.049(2) 0.0246(18) 0.0310(19) 0.0073(14) -0.0153(17) 0.0043(16)
O33 0.078(3) 0.028(2) 0.044(2) -0.0054(17) -0.016(2) -0.012(2)
O34 0.030(2) 0.062(3) 0.080(3) 0.019(2) -0.010(2) 0.001(2)
Cl40 0.0258(18) 0.0232(15) 0.0258(14) -0.0012(10) -0.0029(13) -0.0070(12)
O41 0.093(8) 0.021(4) 0.051(5) -0.009(3) -0.037(4) -0.005(4)
O42 0.038(6) 0.067(8) 0.087(8) 0.036(6) -0.003(5) -0.002(4)
O43 0.039(4) 0.039(4) 0.049(4) 0.006(3) -0.004(3) -0.021(3)
O44 0.081(6) 0.079(6) 0.036(4) -0.033(4) -0.002(4) -0.027(4)
Cl41 0.029(3) 0.090(7) 0.047(5) -0.029(5) 0.014(3) -0.030(4)
O46 0.024(9) 0.041(14) 0.30(4) -0.024(16) -0.077(15) 0.017(9)
O47 0.022(8) 0.080(14) 0.025(8) -0.010(7) -0.004(6) -0.016(7)
O48 0.18(4) 0.07(2) 0.62(10) 0.06(4) -0.15(5) -0.09(2)
O49 0.079(18) 0.88(11) 0.036(13) -0.12(3) 0.014(12) -0.11(4)
Cl50 0.0464(19) 0.0263(15) 0.0290(16) -0.0036(11) -0.0077(11) 0.0048(12)
O51 0.069(6) 0.095(8) 0.121(9) -0.069(7) -0.053(6) 0.027(5)
O52 0.058(7) 0.202(16) 0.054(7) -0.012(8) 0.005(5) 0.017(8)
O53 0.164(12) 0.154(12) 0.037(5) -0.051(7) -0.049(6) 0.074(10)
O54 0.275(19) 0.068(8) 0.236(18) 0.094(10) -0.201(17) -0.108(10)
Cl6 0.0316(6) 0.0210(5) 0.0244(6) 0.0028(4) -0.0065(5) -0.0044(5)
O61 0.035(2) 0.0328(19) 0.0350(19) -0.0083(15) -0.0023(15) -0.0084(16)
O62 0.065(3) 0.098(4) 0.048(3) 0.012(3) -0.014(2) 0.043(3)
O63 0.088(4) 0.066(3) 0.051(3) -0.032(2) 0.011(2) -0.049(3)
O64 0.072(3) 0.038(2) 0.042(2) 0.0134(18) 0.005(2) -0.021(2)


#------------------ MOLECULAR GEOMETRY --------------------------------------#

_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 1.984(4) . ?
Cu1 N2 1.990(4) . ?
Cu1 N4 1.995(4) . ?
Cu1 N3 2.010(4) . ?
N1 C5 1.353(6) . ?
N1 C1 1.355(6) . ?
N2 C11 1.343(6) . ?
N2 C7 1.360(6) . ?
N3 C12 1.465(6) . ?
N3 C13 1.482(6) . ?
N3 H3 0.93 . ?
N4 C18 1.348(6) . ?
N4 C14 1.349(6) . ?
C1 C2 1.383(7) . ?
C1 H1 0.95 . ?
C2 C3 1.390(6) . ?
C2 H2 0.95 . ?
C3 C4 1.391(7) . ?
C3 C6 1.512(6) . ?
C4 C5 1.367(7) . ?
C4 H4 0.95 . ?
C5 H5 0.95 . ?
C6 C6 1.526(10) 2_666 ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 C8 1.370(7) . ?
C7 H7 0.95 . ?
C8 C9 1.391(8) . ?
C8 H8 0.95 . ?
C9 C10 1.392(8) . ?
C9 H9 0.95 . ?
C10 C11 1.366(7) . ?
C10 H10 0.95 . ?
C11 C12 1.518(7) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 C14 1.512(7) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 C15 1.386(7) . ?
C15 C16 1.395(7) . ?
C15 H15 0.95 . ?
C16 C17 1.397(7) . ?
C16 H16 0.95 . ?
C17 C18 1.375(7) . ?
C17 H17 0.95 . ?
C18 H18 0.95 . ?
Cu2 N32 1.980(4) . ?
Cu2 N34 1.985(4) . ?
Cu2 N31 1.988(4) . ?
Cu2 N33 2.003(4) . ?
N31 C35 1.349(6) . ?
N31 C31 1.350(6) . ?
N32 C41 1.348(6) . ?
N32 C37 1.349(6) . ?
N33 C43 1.478(6) . ?
N33 C42 1.481(6) . ?
N33 H33 0.93 . ?
N34 C44 1.346(6) . ?
N34 C48 1.355(6) . ?
C31 C32 1.378(7) . ?
C31 H31 0.95 . ?
C32 C33 1.380(7) . ?
C32 H32 0.95 . ?
C33 C34 1.392(7) . ?
C33 C36 1.511(7) . ?
C34 C35 1.364(7) . ?
C34 H34 0.95 . ?
C35 H35 0.95 . ?
C36 C56 1.402(9) . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C37 C38 1.363(7) . ?
C37 H37 0.95 . ?
C38 C39 1.385(8) . ?
C38 H38 0.95 . ?
C39 C40 1.387(8) . ?
C39 H39 0.95 . ?
C40 C41 1.388(7) . ?
C40 H40 0.95 . ?
C41 C42 1.512(7) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C43 C44 1.505(7) . ?
C43 H43A 0.99 . ?
C43 H43B 0.99 . ?
C44 C45 1.398(7) . ?
C45 C46 1.396(7) . ?
C45 H45 0.95 . ?
C46 C47 1.388(7) . ?
C46 H46 0.95 . ?
C47 C48 1.365(7) . ?
C47 H47 0.95 . ?
C48 H48 0.95 . ?
Cu3 N52 1.978(4) . ?
Cu3 N51 1.985(4) . ?
Cu3 N54 1.990(4) . ?
Cu3 N53 2.008(4) . ?
Cu3 O61 2.409(2) . ?
N51 C51 1.335(6) . ?
N51 C55 1.355(6) . ?
N52 C61 1.339(6) . ?
N52 C57 1.353(7) . ?
N53 C62 1.472(6) . ?
N53 C63 1.490(6) . ?
N53 H53 0.93 . ?
N54 C64 1.350(6) . ?
N54 C68 1.357(6) . ?
C51 C52 1.375(7) . ?
C51 H51 0.95 . ?
C52 C53 1.384(8) . ?
C52 H52 0.95 . ?
C53 C54 1.362(9) . ?
C53 C56 1.504(8) . ?
C54 C55 1.358(8) . ?
C54 H54 0.95 . ?
C55 H55 0.95 . ?
C56 H56A 0.99 . ?
C56 H56B 0.99 . ?
C57 C58 1.364(7) . ?
C57 H57 0.95 . ?
C58 C59 1.397(9) . ?
C58 H58 0.95 . ?
C59 C60 1.374(9) . ?
C59 H59 0.95 . ?
C60 C61 1.386(7) . ?
C60 H60 0.95 . ?
C61 C62 1.510(7) . ?
C62 H62A 0.99 . ?
C62 H62B 0.99 . ?
C63 C64 1.497(7) . ?
C63 H63A 0.99 . ?
C63 H63B 0.99 . ?
C64 C65 1.387(7) . ?
C65 C66 1.387(8) . ?
C65 H65 0.95 . ?
C66 C67 1.393(8) . ?
C66 H66 0.95 . ?
C67 C68 1.367(7) . ?
C67 H67 0.95 . ?
C68 H68 0.95 . ?
Cl1 O14 1.4378(18) . ?
Cl1 O12 1.4378(17) . ?
Cl1 O11 1.4378(18) . ?
Cl1 O13 1.4378(18) . ?
Cl2 O21 1.381(3) . ?
Cl2 O23 1.381(3) . ?
Cl2 O24 1.381(3) . ?
Cl2 O22 1.381(3) . ?
Cl3 O33 1.4315(18) . ?
Cl3 O32 1.4315(18) . ?
Cl3 O31 1.4315(18) . ?
Cl3 O34 1.4315(18) . ?
Cl40 O41 1.421(5) . ?
Cl40 O42 1.421(5) . ?
Cl40 O44 1.421(5) . ?
Cl40 O43 1.421(5) . ?
Cl41 O46 1.369(12) . ?
Cl41 O49 1.369(12) . ?
Cl41 O48 1.369(12) . ?
Cl41 O47 1.369(12) . ?
Cl50 O51 1.401(5) . ?
Cl50 O54 1.401(5) . ?
Cl50 O52 1.401(5) . ?
Cl50 O53 1.401(5) . ?
Cl51 O56 1.444(5) . ?
Cl51 O59 1.444(5) . ?
Cl51 O58 1.444(5) . ?
Cl51 O57 1.444(5) . ?
Cl6 O61 1.4255(19) . ?
Cl6 O64 1.4255(19) . ?
Cl6 O63 1.4255(19) . ?
Cl6 O62 1.4255(19) . ?

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 N2 97.98(16) . . ?
N1 Cu1 N4 96.56(16) . . ?
N2 Cu1 N4 165.06(17) . . ?
N1 Cu1 N3 178.36(15) . . ?
N2 Cu1 N3 82.49(16) . . ?
N4 Cu1 N3 82.88(17) . . ?
C5 N1 C1 117.2(4) . . ?
C5 N1 Cu1 121.1(3) . . ?
C1 N1 Cu1 121.6(3) . . ?
C11 N2 C7 118.2(4) . . ?
C11 N2 Cu1 115.0(3) . . ?
C7 N2 Cu1 126.8(3) . . ?
C12 N3 C13 115.9(4) . . ?
C12 N3 Cu1 110.3(3) . . ?
C13 N3 Cu1 108.0(3) . . ?
C12 N3 H3 107.4 . . ?
C13 N3 H3 107.4 . . ?
Cu1 N3 H3 107.4 . . ?
C18 N4 C14 118.9(4) . . ?
C18 N4 Cu1 127.7(3) . . ?
C14 N4 Cu1 113.4(3) . . ?
N1 C1 C2 122.4(4) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 119.8(4) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 117.4(4) . . ?
C2 C3 C6 120.8(4) . . ?
C4 C3 C6 121.8(4) . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120 . . ?
C3 C4 H4 120 . . ?
N1 C5 C4 123.0(4) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C3 C6 C6 111.2(5) . 2_666 ?
C3 C6 H6A 109.4 . . ?
C6 C6 H6A 109.4 2_666 . ?
C3 C6 H6B 109.4 . . ?
C6 C6 H6B 109.4 2_666 . ?
H6A C6 H6B 108 . . ?
N2 C7 C8 122.3(5) . . ?
N2 C7 H7 118.8 . . ?
C8 C7 H7 118.8 . . ?
C7 C8 C9 119.1(5) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C8 C9 C10 118.3(5) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
C11 C10 C9 119.6(5) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
N2 C11 C10 122.5(4) . . ?
N2 C11 C12 115.4(4) . . ?
C10 C11 C12 122.2(4) . . ?
N3 C12 C11 109.7(4) . . ?
N3 C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
N3 C12 H12B 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
N3 C13 C14 109.3(4) . . ?
N3 C13 H13A 109.8 . . ?
C14 C13 H13A 109.8 . . ?
N3 C13 H13B 109.8 . . ?
C14 C13 H13B 109.8 . . ?
H13A C13 H13B 108.3 . . ?
N4 C14 C15 121.7(5) . . ?
N4 C14 C13 115.9(4) . . ?
C15 C14 C13 122.4(4) . . ?
C14 C15 C16 119.4(5) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C17 118.4(5) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
C18 C17 C16 119.0(5) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
N4 C18 C17 122.6(5) . . ?
N4 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
N32 Cu2 N34 165.63(16) . . ?
N32 Cu2 N31 96.74(16) . . ?
N34 Cu2 N31 96.51(16) . . ?
N32 Cu2 N33 83.62(16) . . ?
N34 Cu2 N33 82.77(16) . . ?
N31 Cu2 N33 175.94(15) . . ?
C35 N31 C31 117.4(4) . . ?
C35 N31 Cu2 121.0(3) . . ?
C31 N31 Cu2 121.5(3) . . ?
C41 N32 C37 118.8(4) . . ?
C41 N32 Cu2 113.9(3) . . ?
C37 N32 Cu2 127.3(3) . . ?
C43 N33 C42 115.7(4) . . ?
C43 N33 Cu2 108.9(3) . . ?
C42 N33 Cu2 109.8(3) . . ?
C43 N33 H33 107.4 . . ?
C42 N33 H33 107.4 . . ?
Cu2 N33 H33 107.4 . . ?
C44 N34 C48 119.7(4) . . ?
C44 N34 Cu2 113.8(3) . . ?
C48 N34 Cu2 126.5(3) . . ?
N31 C31 C32 121.8(4) . . ?
N31 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
C31 C32 C33 121.0(4) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C32 C33 C34 116.3(4) . . ?
C32 C33 C36 122.6(5) . . ?
C34 C33 C36 121.0(5) . . ?
C35 C34 C33 120.6(4) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
N31 C35 C34 122.7(4) . . ?
N31 C35 H35 118.7 . . ?
C34 C35 H35 118.7 . . ?
C56 C36 C33 116.3(5) . . ?
C56 C36 H36A 108.2 . . ?
C33 C36 H36A 108.2 . . ?
C56 C36 H36B 108.2 . . ?
C33 C36 H36B 108.2 . . ?
H36A C36 H36B 107.4 . . ?
N32 C37 C38 122.7(5) . . ?
N32 C37 H37 118.7 . . ?
C38 C37 H37 118.7 . . ?
C37 C38 C39 119.2(5) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
C38 C39 C40 118.7(5) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 H39 120.6 . . ?
C39 C40 C41 119.4(5) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
N32 C41 C40 121.2(5) . . ?
N32 C41 C42 116.7(4) . . ?
C40 C41 C42 122.1(4) . . ?
N33 C42 C41 109.8(4) . . ?
N33 C42 H42A 109.7 . . ?
C41 C42 H42A 109.7 . . ?
N33 C42 H42B 109.7 . . ?
C41 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
N33 C43 C44 109.1(4) . . ?
N33 C43 H43A 109.9 . . ?
C44 C43 H43A 109.9 . . ?
N33 C43 H43B 109.9 . . ?
C44 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
N34 C44 C45 120.8(4) . . ?
N34 C44 C43 116.2(4) . . ?
C45 C44 C43 123.1(4) . . ?
C46 C45 C44 119.1(5) . . ?
C46 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C47 C46 C45 118.9(5) . . ?
C47 C46 H46 120.6 . . ?
C45 C46 H46 120.6 . . ?
C48 C47 C46 119.4(5) . . ?
C48 C47 H47 120.3 . . ?
C46 C47 H47 120.3 . . ?
N34 C48 C47 122.0(5) . . ?
N34 C48 H48 119 . . ?
C47 C48 H48 119 . . ?
N52 Cu3 N51 96.90(16) . . ?
N52 Cu3 N54 164.67(17) . . ?
N51 Cu3 N54 96.92(16) . . ?
N52 Cu3 N53 83.08(17) . . ?
N51 Cu3 N53 176.18(16) . . ?
N54 Cu3 N53 82.68(16) . . ?
N52 Cu3 O61 86.12(12) . . ?
N51 Cu3 O61 96.90(13) . . ?
N54 Cu3 O61 98.74(12) . . ?
N53 Cu3 O61 86.91(14) . . ?
C51 N51 C55 116.5(4) . . ?
C51 N51 Cu3 121.9(3) . . ?
C55 N51 Cu3 121.6(3) . . ?
C61 N52 C57 118.9(4) . . ?
C61 N52 Cu3 114.6(3) . . ?
C57 N52 Cu3 126.3(4) . . ?
C62 N53 C63 116.3(4) . . ?
C62 N53 Cu3 109.9(3) . . ?
C63 N53 Cu3 109.0(3) . . ?
C62 N53 H53 107.1 . . ?
C63 N53 H53 107.1 . . ?
Cu3 N53 H53 107.1 . . ?
C64 N54 C68 118.6(4) . . ?
C64 N54 Cu3 114.1(3) . . ?
C68 N54 Cu3 127.3(3) . . ?
N51 C51 C52 122.3(5) . . ?
N51 C51 H51 118.9 . . ?
C52 C51 H51 118.9 . . ?
C51 C52 C53 120.3(6) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C54 C53 C52 117.1(5) . . ?
C54 C53 C56 120.9(6) . . ?
C52 C53 C56 122.0(6) . . ?
C55 C54 C53 120.0(5) . . ?
C55 C54 H54 120 . . ?
C53 C54 H54 120 . . ?
N51 C55 C54 123.4(5) . . ?
N51 C55 H55 118.3 . . ?
C54 C55 H55 118.3 . . ?
C36 C56 C53 116.8(6) . . ?
C36 C56 H56A 108.1 . . ?
C53 C56 H56A 108.1 . . ?
C36 C56 H56B 108.1 . . ?
C53 C56 H56B 108.1 . . ?
H56A C56 H56B 107.3 . . ?
N52 C57 C58 121.9(5) . . ?
N52 C57 H57 119 . . ?
C58 C57 H57 119 . . ?
C57 C58 C59 119.3(6) . . ?
C57 C58 H58 120.3 . . ?
C59 C58 H58 120.3 . . ?
C60 C59 C58 118.7(5) . . ?
C60 C59 H59 120.6 . . ?
C58 C59 H59 120.6 . . ?
C59 C60 C61 119.2(5) . . ?
C59 C60 H60 120.4 . . ?
C61 C60 H60 120.4 . . ?
N52 C61 C60 121.9(5) . . ?
N52 C61 C62 116.0(4) . . ?
C60 C61 C62 122.1(5) . . ?
N53 C62 C61 109.3(4) . . ?
N53 C62 H62A 109.8 . . ?
C61 C62 H62A 109.8 . . ?
N53 C62 H62B 109.8 . . ?
C61 C62 H62B 109.8 . . ?
H62A C62 H62B 108.3 . . ?
N53 C63 C64 109.2(4) . . ?
N53 C63 H63A 109.8 . . ?
C64 C63 H63A 109.8 . . ?
N53 C63 H63B 109.8 . . ?
C64 C63 H63B 109.8 . . ?
H63A C63 H63B 108.3 . . ?
N54 C64 C65 121.4(5) . . ?
N54 C64 C63 116.2(4) . . ?
C65 C64 C63 122.4(4) . . ?
C64 C65 C66 119.6(5) . . ?
C64 C65 H65 120.2 . . ?
C66 C65 H65 120.2 . . ?
C65 C66 C67 118.8(5) . . ?
C65 C66 H66 120.6 . . ?
C67 C66 H66 120.6 . . ?
C68 C67 C66 118.9(5) . . ?
C68 C67 H67 120.6 . . ?
C66 C67 H67 120.6 . . ?
N54 C68 C67 122.8(5) . . ?
N54 C68 H68 118.6 . . ?
C67 C68 H68 118.6 . . ?
O14 Cl1 O12 109.5 . . ?
O14 Cl1 O11 109.5 . . ?
O12 Cl1 O11 109.5 . . ?
O14 Cl1 O13 109.5 . . ?
O12 Cl1 O13 109.5 . . ?
O11 Cl1 O13 109.5 . . ?
O21 Cl2 O23 109.5 . . ?
O21 Cl2 O24 109.5 . . ?
O23 Cl2 O24 109.5 . . ?
O21 Cl2 O22 109.5 . . ?
O23 Cl2 O22 109.5 . . ?
O24 Cl2 O22 109.5 . . ?
O33 Cl3 O32 109.5 . . ?
O33 Cl3 O31 109.5 . . ?
O32 Cl3 O31 109.5 . . ?
O33 Cl3 O34 109.5 . . ?
O32 Cl3 O34 109.5 . . ?
O31 Cl3 O34 109.5 . . ?
O41 Cl40 O42 109.5 . . ?
O41 Cl40 O44 109.5 . . ?
O42 Cl40 O44 109.5 . . ?
O41 Cl40 O43 109.5 . . ?
O42 Cl40 O43 109.5 . . ?
O44 Cl40 O43 109.5 . . ?
O46 Cl41 O49 109.5 . . ?
O46 Cl41 O48 109.5 . . ?
O49 Cl41 O48 109.5 . . ?
O46 Cl41 O47 109.5 . . ?
O49 Cl41 O47 109.5 . . ?
O48 Cl41 O47 109.5 . . ?
O51 Cl50 O54 109.5 . . ?
O51 Cl50 O52 109.5 . . ?
O54 Cl50 O52 109.5 . . ?
O51 Cl50 O53 109.5 . . ?
O54 Cl50 O53 109.5 . . ?
O52 Cl50 O53 109.5 . . ?
O56 Cl51 O59 109.5 . . ?
O56 Cl51 O58 109.5 . . ?
O59 Cl51 O58 109.5 . . ?
O56 Cl51 O57 109.5 . . ?
O59 Cl51 O57 109.5 . . ?
O58 Cl51 O57 109.5 . . ?
O61 Cl6 O64 109.5 . . ?
O61 Cl6 O63 109.5 . . ?
O64 Cl6 O63 109.5 . . ?
O61 Cl6 O62 109.5 . . ?
O64 Cl6 O62 109.5 . . ?
O63 Cl6 O62 109.5 . . ?
Cl6 O61 Cu3 130.01(14) . . ?

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 Cu1 N1 C5 109.0(4) . . . . ?
N4 Cu1 N1 C5 -67.5(4) . . . . ?
N3 Cu1 N1 C5 2(6) . . . . ?
N2 Cu1 N1 C1 -71.6(4) . . . . ?
N4 Cu1 N1 C1 111.9(4) . . . . ?
N3 Cu1 N1 C1 -18E1(10) . . . . ?
N1 Cu1 N2 C11 -168.1(3) . . . . ?
N4 Cu1 N2 C11 -1.5(8) . . . . ?
N3 Cu1 N2 C11 10.3(3) . . . . ?
N1 Cu1 N2 C7 13.8(4) . . . . ?
N4 Cu1 N2 C7 -179.6(5) . . . . ?
N3 Cu1 N2 C7 -167.8(4) . . . . ?
N1 Cu1 N3 C12 85(6) . . . . ?
N2 Cu1 N3 C12 -21.9(3) . . . . ?
N4 Cu1 N3 C12 155.1(3) . . . . ?
N1 Cu1 N3 C13 -42(6) . . . . ?
N2 Cu1 N3 C13 -149.5(3) . . . . ?
N4 Cu1 N3 C13 27.4(3) . . . . ?
N1 Cu1 N4 C18 -17.8(4) . . . . ?
N2 Cu1 N4 C18 175.6(5) . . . . ?
N3 Cu1 N4 C18 163.8(4) . . . . ?
N1 Cu1 N4 C14 162.8(3) . . . . ?
N2 Cu1 N4 C14 -3.8(8) . . . . ?
N3 Cu1 N4 C14 -15.6(3) . . . . ?
C5 N1 C1 C2 -0.4(7) . . . . ?
Cu1 N1 C1 C2 -179.8(4) . . . . ?
N1 C1 C2 C3 3.3(8) . . . . ?
C1 C2 C3 C4 -3.5(7) . . . . ?
C1 C2 C3 C6 176.1(5) . . . . ?
C2 C3 C4 C5 1.0(7) . . . . ?
C6 C3 C4 C5 -178.6(5) . . . . ?
C1 N1 C5 C4 -2.3(7) . . . . ?
Cu1 N1 C5 C4 177.1(4) . . . . ?
C3 C4 C5 N1 2.0(8) . . . . ?
C2 C3 C6 C6 -58.0(8) . . . 2_666 ?
C4 C3 C6 C6 121.6(6) . . . 2_666 ?
C11 N2 C7 C8 -0.1(7) . . . . ?
Cu1 N2 C7 C8 177.9(4) . . . . ?
N2 C7 C8 C9 -0.3(8) . . . . ?
C7 C8 C9 C10 0.0(8) . . . . ?
C8 C9 C10 C11 0.6(7) . . . . ?
C7 N2 C11 C10 0.7(7) . . . . ?
Cu1 N2 C11 C10 -177.5(3) . . . . ?
C7 N2 C11 C12 -178.2(4) . . . . ?
Cu1 N2 C11 C12 3.6(5) . . . . ?
C9 C10 C11 N2 -1.0(7) . . . . ?
C9 C10 C11 C12 177.8(4) . . . . ?
C13 N3 C12 C11 151.8(4) . . . . ?
Cu1 N3 C12 C11 28.6(4) . . . . ?
N2 C11 C12 N3 -21.5(6) . . . . ?
C10 C11 C12 N3 159.6(4) . . . . ?
C12 N3 C13 C14 -158.1(4) . . . . ?
Cu1 N3 C13 C14 -33.8(5) . . . . ?
C18 N4 C14 C15 0.2(7) . . . . ?
Cu1 N4 C14 C15 179.6(3) . . . . ?
C18 N4 C14 C13 -179.8(4) . . . . ?
Cu1 N4 C14 C13 -0.3(5) . . . . ?
N3 C13 C14 N4 23.1(6) . . . . ?
N3 C13 C14 C15 -156.8(4) . . . . ?
N4 C14 C15 C16 0.3(7) . . . . ?
C13 C14 C15 C16 -179.7(4) . . . . ?
C14 C15 C16 C17 -0.8(7) . . . . ?
C15 C16 C17 C18 0.7(7) . . . . ?
C14 N4 C18 C17 -0.2(7) . . . . ?
Cu1 N4 C18 C17 -179.6(3) . . . . ?
C16 C17 C18 N4 -0.2(7) . . . . ?
N32 Cu2 N31 C35 102.9(4) . . . . ?
N34 Cu2 N31 C35 -71.5(4) . . . . ?
N33 Cu2 N31 C35 8(2) . . . . ?
N32 Cu2 N31 C31 -77.6(4) . . . . ?
N34 Cu2 N31 C31 108.0(4) . . . . ?
N33 Cu2 N31 C31 -172(2) . . . . ?
N34 Cu2 N32 C41 -6.3(8) . . . . ?
N31 Cu2 N32 C41 -163.5(3) . . . . ?
N33 Cu2 N32 C41 12.4(3) . . . . ?
N34 Cu2 N32 C37 172.3(5) . . . . ?
N31 Cu2 N32 C37 15.1(4) . . . . ?
N33 Cu2 N32 C37 -169.0(4) . . . . ?
N32 Cu2 N33 C43 -149.3(3) . . . . ?
N34 Cu2 N33 C43 26.1(3) . . . . ?
N31 Cu2 N33 C43 -54(2) . . . . ?
N32 Cu2 N33 C42 -21.6(3) . . . . ?
N34 Cu2 N33 C42 153.8(3) . . . . ?
N31 Cu2 N33 C42 74(2) . . . . ?
N32 Cu2 N34 C44 4.2(8) . . . . ?
N31 Cu2 N34 C44 161.4(3) . . . . ?
N33 Cu2 N34 C44 -14.6(3) . . . . ?
N32 Cu2 N34 C48 -177.2(5) . . . . ?
N31 Cu2 N34 C48 -20.1(4) . . . . ?
N33 Cu2 N34 C48 163.9(4) . . . . ?
C35 N31 C31 C32 1.8(7) . . . . ?
Cu2 N31 C31 C32 -177.7(4) . . . . ?
N31 C31 C32 C33 1.1(8) . . . . ?
C31 C32 C33 C34 -2.8(8) . . . . ?
C31 C32 C33 C36 175.7(5) . . . . ?
C32 C33 C34 C35 1.6(8) . . . . ?
C36 C33 C34 C35 -176.9(5) . . . . ?
C31 N31 C35 C34 -3.0(7) . . . . ?
Cu2 N31 C35 C34 176.5(4) . . . . ?
C33 C34 C35 N31 1.3(8) . . . . ?
C32 C33 C36 C56 -47.1(11) . . . . ?
C34 C33 C36 C56 131.4(9) . . . . ?
C41 N32 C37 C38 0.3(7) . . . . ?
Cu2 N32 C37 C38 -178.2(4) . . . . ?
N32 C37 C38 C39 0.0(8) . . . . ?
C37 C38 C39 C40 -0.7(8) . . . . ?
C38 C39 C40 C41 1.1(7) . . . . ?
C37 N32 C41 C40 0.0(7) . . . . ?
Cu2 N32 C41 C40 178.8(3) . . . . ?
C37 N32 C41 C42 -178.9(4) . . . . ?
Cu2 N32 C41 C42 -0.2(5) . . . . ?
C39 C40 C41 N32 -0.7(7) . . . . ?
C39 C40 C41 C42 178.1(4) . . . . ?
C43 N33 C42 C41 150.0(4) . . . . ?
Cu2 N33 C42 C41 26.2(4) . . . . ?
N32 C41 C42 N33 -17.6(5) . . . . ?
C40 C41 C42 N33 163.4(4) . . . . ?
C42 N33 C43 C44 -156.4(4) . . . . ?
Cu2 N33 C43 C44 -32.2(4) . . . . ?
C48 N34 C44 C45 0.9(6) . . . . ?
Cu2 N34 C44 C45 179.5(3) . . . . ?
C48 N34 C44 C43 -179.3(4) . . . . ?
Cu2 N34 C44 C43 -0.7(5) . . . . ?
N33 C43 C44 N34 22.2(6) . . . . ?
N33 C43 C44 C45 -158.0(4) . . . . ?
N34 C44 C45 C46 -0.2(7) . . . . ?
C43 C44 C45 C46 180.0(4) . . . . ?
C44 C45 C46 C47 -0.6(7) . . . . ?
C45 C46 C47 C48 0.8(7) . . . . ?
C44 N34 C48 C47 -0.7(7) . . . . ?
Cu2 N34 C48 C47 -179.1(4) . . . . ?
C46 C47 C48 N34 -0.2(7) . . . . ?
N52 Cu3 N51 C51 92.2(4) . . . . ?
N54 Cu3 N51 C51 -94.4(4) . . . . ?
N53 Cu3 N51 C51 -18E1(10) . . . . ?
O61 Cu3 N51 C51 5.3(4) . . . . ?
N52 Cu3 N51 C55 -90.4(4) . . . . ?
N54 Cu3 N51 C55 83.0(4) . . . . ?
N53 Cu3 N51 C55 -1(3) . . . . ?
O61 Cu3 N51 C55 -177.3(4) . . . . ?
N51 Cu3 N52 C61 167.6(3) . . . . ?
N54 Cu3 N52 C61 13.3(8) . . . . ?
N53 Cu3 N52 C61 -8.6(3) . . . . ?
O61 Cu3 N52 C61 -95.9(3) . . . . ?
N51 Cu3 N52 C57 -16.9(4) . . . . ?
N54 Cu3 N52 C57 -171.2(5) . . . . ?
N53 Cu3 N52 C57 166.9(4) . . . . ?
O61 Cu3 N52 C57 79.6(4) . . . . ?
N52 Cu3 N53 C62 21.0(3) . . . . ?
N51 Cu3 N53 C62 -69(3) . . . . ?
N54 Cu3 N53 C62 -153.3(3) . . . . ?
O61 Cu3 N53 C62 107.5(3) . . . . ?
N52 Cu3 N53 C63 149.4(3) . . . . ?
N51 Cu3 N53 C63 59(3) . . . . ?
N54 Cu3 N53 C63 -24.9(3) . . . . ?
O61 Cu3 N53 C63 -124.1(3) . . . . ?
N52 Cu3 N54 C64 -8.5(8) . . . . ?
N51 Cu3 N54 C64 -162.8(3) . . . . ?
N53 Cu3 N54 C64 13.3(3) . . . . ?
O61 Cu3 N54 C64 99.0(3) . . . . ?
N52 Cu3 N54 C68 173.8(5) . . . . ?
N51 Cu3 N54 C68 19.5(4) . . . . ?
N53 Cu3 N54 C68 -164.4(4) . . . . ?
O61 Cu3 N54 C68 -78.6(4) . . . . ?
C55 N51 C51 C52 -3.5(9) . . . . ?
Cu3 N51 C51 C52 174.1(5) . . . . ?
N51 C51 C52 C53 -1.5(10) . . . . ?
C51 C52 C53 C54 5.8(10) . . . . ?
C51 C52 C53 C56 -175.2(7) . . . . ?
C52 C53 C54 C55 -5.3(10) . . . . ?
C56 C53 C54 C55 175.8(7) . . . . ?
C51 N51 C55 C54 4.1(8) . . . . ?
Cu3 N51 C55 C54 -173.4(4) . . . . ?
C53 C54 C55 N51 0.3(9) . . . . ?
C33 C36 C56 C53 176.6(7) . . . . ?
C54 C53 C56 C36 -141.2(9) . . . . ?
C52 C53 C56 C36 39.9(14) . . . . ?
C61 N52 C57 C58 -0.5(7) . . . . ?
Cu3 N52 C57 C58 -175.8(4) . . . . ?
N52 C57 C58 C59 0.2(8) . . . . ?
C57 C58 C59 C60 0.2(8) . . . . ?
C58 C59 C60 C61 -0.3(8) . . . . ?
C57 N52 C61 C60 0.3(7) . . . . ?
Cu3 N52 C61 C60 176.2(4) . . . . ?
C57 N52 C61 C62 178.1(4) . . . . ?
Cu3 N52 C61 C62 -6.0(5) . . . . ?
C59 C60 C61 N52 0.0(7) . . . . ?
C59 C60 C61 C62 -177.6(5) . . . . ?
C63 N53 C62 C61 -152.8(4) . . . . ?
Cu3 N53 C62 C61 -28.5(4) . . . . ?
N52 C61 C62 N53 23.2(6) . . . . ?
C60 C61 C62 N53 -159.0(4) . . . . ?
C62 N53 C63 C64 156.2(4) . . . . ?
Cu3 N53 C63 C64 31.5(5) . . . . ?
C68 N54 C64 C65 -1.4(6) . . . . ?
Cu3 N54 C64 C65 -179.3(3) . . . . ?
C68 N54 C64 C63 179.8(4) . . . . ?
Cu3 N54 C64 C63 1.9(5) . . . . ?
N53 C63 C64 N54 -22.5(6) . . . . ?
N53 C63 C64 C65 158.7(4) . . . . ?
N54 C64 C65 C66 1.6(7) . . . . ?
C63 C64 C65 C66 -179.6(4) . . . . ?
C64 C65 C66 C67 -1.0(7) . . . . ?
C65 C66 C67 C68 0.3(7) . . . . ?
C64 N54 C68 C67 0.6(7) . . . . ?
Cu3 N54 C68 C67 178.2(3) . . . . ?
C66 C67 C68 N54 0.0(7) . . . . ?
O64 Cl6 O61 Cu3 -48.6(2) . . . . ?
O63 Cl6 O61 Cu3 -168.6(2) . . . . ?
O62 Cl6 O61 Cu3 71.4(2) . . . . ?
N52 Cu3 O61 Cl6 169.2(2) . . . . ?
N51 Cu3 O61 Cl6 -94.3(2) . . . . ?
N54 Cu3 O61 Cl6 3.8(2) . . . . ?
N53 Cu3 O61 Cl6 85.9(2) . . . . ?


# END OF CIF

_database_code_depnum_ccdc_archive 'CCDC 959020'
#######################################################################
#
#                 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_cu200

_audit_creation_date             2013-04-15T15:31:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#------------------ CHEMICAL INFORMATION ------------------------------------#

_chemical_name_systematic        
;
Bis[di(2-pyridylmethyl)aminecopper(II)]-(\m~2~-1,2-bis(4-pyridyl)ethane)
Tetraperchlorate Dihydrate
;
_chemical_formula_moiety         '(C36 H38 N8 Cu2 4+) 4(Cl O4 1-) 2(H2 O)'
_chemical_formula_sum            'C36 H42 Cl4 Cu2 N8 O18'
_chemical_formula_weight         1143.67

#------------------ UNIT CELL INFORMATION -----------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.529(4)
_cell_length_b                   8.617(4)
_cell_length_c                   17.434(11)
_cell_angle_alpha                86.31(4)
_cell_angle_beta                 81.71(3)
_cell_angle_gamma                62.90(2)
_cell_volume                     1128.8(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    3679
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      25.34

#------------------ CRYSTAL INFORMATION -------------------------------------#

_exptl_crystal_description       lathe
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             590
_exptl_absorpt_coefficient_mu    1.263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6663
_exptl_absorpt_correction_T_max  0.9057

#------------------ DATA COLLECTION INFORMATION -----------------------------#

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_measurement_device_type  'Rigaku Saturn 724 with CCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            8784
_diffrn_reflns_av_R_equivalents  0.1257
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.984
_reflns_number_total             4063
_reflns_number_gt                3679
_reflns_threshold_expression     I>2s\(I)

#------------------ COMPUTER PROGRAMS USED ----------------------------------#

_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_computing_structure_refinement  
;
SHELXL-97 (Sheldrick, 2008), 
IDEAL (Gould et al., 1988)
;
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#------------------ REFINEMENT INFORMATION ----------------------------------#

_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^)+(0.1388P)^2^+0.8271P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_coef       0.018(4)
_refine_ls_number_reflns         4063
_refine_ls_number_parameters     368
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_gt           0.0904
_refine_ls_wR_factor_ref         0.2443
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.00
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.695

#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

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 0 '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 0.006 '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'

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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
Cu Cu 0.38454(7) 1.04172(7) 0.77813(3) 0.0376(3) Uani 1 d . . .
C1 C 0.3198(8) 0.9633(8) 0.6294(3) 0.0512(14) Uani 1 d . . .
H1 H 0.2266 1.079 0.6347 0.061 Uiso 1 calc R . B
C2 C 0.3377(8) 0.8676(8) 0.5656(3) 0.0544(15) Uani 1 d . . B
H2 H 0.2591 0.918 0.5276 0.065 Uiso 1 calc R . .
C3 C 0.4697(9) 0.6985(7) 0.5570(3) 0.0512(14) Uani 1 d . . .
C4 C 0.5834(9) 0.6358(8) 0.6129(4) 0.0572(16) Uani 1 d . . B
H4 H 0.6788 0.5213 0.6084 0.069 Uiso 1 calc R . .
C5 C 0.5589(8) 0.7384(7) 0.6748(3) 0.0493(13) Uani 1 d . . .
H5 H 0.6383 0.6922 0.7127 0.059 Uiso 1 calc R . B
C6 C 0.4823(14) 0.5886(9) 0.4905(4) 0.080(2) Uani 1 d . . .
H6A H 0.3692 0.6458 0.4679 0.096 Uiso 1 calc R . .
H6B H 0.5775 0.5865 0.45 0.096 Uiso 1 calc R . .
C7 C 0.1238(7) 0.8950(7) 0.8126(3) 0.0467(12) Uani 1 d . . .
H7 H 0.1951 0.8105 0.7736 0.056 Uiso 1 calc R . B
C8 C -0.0256(7) 0.8896(8) 0.8517(4) 0.0543(16) Uani 1 d . . B
H8 H -0.0579 0.8029 0.8398 0.065 Uiso 1 calc R . .
C9 C -0.1281(8) 1.0124(9) 0.9086(4) 0.0569(16) Uani 1 d . . .
H9 H -0.2332 1.0125 0.9356 0.068 Uiso 1 calc R . B
C10 C -0.0763(7) 1.1343(9) 0.9257(3) 0.0540(15) Uani 1 d . . B
H10 H -0.144 1.2175 0.9656 0.065 Uiso 1 calc R . .
C11 C 0.0748(7) 1.1357(7) 0.8846(3) 0.0415(11) Uani 1 d . . .
C12 C 0.1400(7) 1.2649(7) 0.8982(3) 0.0503(14) Uani 1 d . . B
H12A H 0.0727 1.3752 0.8711 0.06 Uiso 1 calc R . .
H12B H 0.1206 1.2901 0.9544 0.06 Uiso 1 calc R . .
C13 C 0.4001(9) 1.3218(7) 0.8506(4) 0.0535(14) Uani 1 d . . .
H13A H 0.437 1.3476 0.8975 0.064 Uiso 1 calc R . B
H13B H 0.3063 1.4318 0.8326 0.064 Uiso 1 calc R . .
C14 C 0.5586(8) 1.2492(7) 0.7874(3) 0.0463(13) Uani 1 d . . B
C15 C 0.6773(10) 1.3171(9) 0.7740(4) 0.0645(19) Uani 1 d . . .
H15 H 0.6657 1.4093 0.8051 0.077 Uiso 1 calc R . B
C16 C 0.8136(11) 1.2478(11) 0.7144(5) 0.078(2) Uani 1 d . . B
H16 H 0.8984 1.2917 0.7039 0.093 Uiso 1 calc R . .
C17 C 0.8269(9) 1.1156(11) 0.6703(5) 0.071(2) Uani 1 d . . .
H17 H 0.9198 1.0685 0.6284 0.085 Uiso 1 calc R . B
C18 C 0.7054(8) 1.0521(9) 0.6868(4) 0.0579(15) Uani 1 d . . B
H18 H 0.7156 0.9591 0.6567 0.07 Uiso 1 calc R . .
N1 N 0.4279(5) 0.9007(5) 0.6841(2) 0.0385(9) Uani 1 d . . B
N2 N 0.1715(5) 1.0182(6) 0.8285(2) 0.0381(9) Uani 1 d . . B
N3 N 0.3293(6) 1.1949(6) 0.8696(3) 0.0463(11) Uani 1 d . . B
H3 H 0.3905 1.1236 0.9084 0.056 Uiso 1 calc R . .
N4 N 0.5700(6) 1.1200(6) 0.7458(3) 0.0452(10) Uani 1 d . . B
O9 O 0.0296(12) 0.2511(11) 0.5107(5) 0.138(3) Uani 1 d . . .
Cl1 Cl 0.1126(8) 0.4963(8) 0.6781(4) 0.062(2) Uani 0.667(16) d PG 1 A
O1 O -0.0413(14) 0.5993(19) 0.7197(10) 0.31(2) Uani 0.667(16) d PG 1 A
O2 O 0.1843(19) 0.3403(12) 0.7120(6) 0.115(5) Uani 0.667(16) d PG 1 A
O3 O 0.084(2) 0.4779(18) 0.6068(6) 0.208(12) Uani 0.667(16) d PG 1 A
O4 O 0.2233(18) 0.5678(19) 0.6742(7) 0.172(10) Uani 0.667(16) d PG 1 A
Cl11 Cl 0.1008(13) 0.5182(18) 0.6826(6) 0.054(4) Uani 0.333(16) d PG 2 A
O11 O -0.0350(19) 0.560(2) 0.7463(6) 0.058(5) Uani 0.333(16) d PG 2 A
O12 O 0.185(3) 0.336(3) 0.670(2) 0.33(5) Uani 0.333(16) d PG 2 A
O13 O 0.026(3) 0.605(5) 0.6156(10) 0.30(4) Uani 0.333(16) d PG 2 A
O14 O 0.227(2) 0.572(2) 0.6988(9) 0.057(5) Uani 0.333(16) d PG 2 A
Cl2 Cl 0.5823(4) 0.7204(4) 0.9188(2) 0.038(2) Uani 0.70(3) d PG 3 B
O5 O 0.6026(12) 0.7793(16) 0.8410(4) 0.069(4) Uani 0.70(3) d PG 3 B
O6 O 0.5160(19) 0.8644(12) 0.9711(5) 0.070(4) Uani 0.70(3) d PG 3 B
O7 O 0.4598(15) 0.6478(15) 0.9255(12) 0.098(5) Uani 0.70(3) d PG 3 B
O8 O 0.7507(9) 0.5903(11) 0.9375(5) 0.090(5) Uani 0.70(3) d PG 3 B
Cl22 Cl 0.5837(12) 0.7186(10) 0.9150(5) 0.054(7) Uani 0.30(3) d PG 4 B
O25 O 0.598(3) 0.834(3) 0.8567(12) 0.039(6) Uani 0.30(3) d PG 4 B
O26 O 0.456(3) 0.814(4) 0.9771(8) 0.082(9) Uani 0.30(3) d PG 4 B
O27 O 0.530(5) 0.605(3) 0.8842(17) 0.100(9) Uani 0.30(3) d PG 4 B
O28 O 0.750(2) 0.620(3) 0.9420(14) 0.100(12) Uani 0.30(3) d PG 4 B

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
Cu 0.0370(4) 0.0386(5) 0.0384(5) -0.0060(3) -0.0040(3) -0.0176(3)
C1 0.045(3) 0.048(3) 0.044(3) -0.009(2) -0.012(2) -0.005(2)
C2 0.058(3) 0.053(3) 0.044(3) -0.004(2) -0.021(3) -0.014(3)
C3 0.065(4) 0.043(3) 0.041(3) -0.004(2) -0.010(3) -0.019(3)
C4 0.060(4) 0.043(3) 0.052(3) -0.012(2) -0.016(3) -0.004(3)
C5 0.049(3) 0.043(3) 0.050(3) -0.004(2) -0.018(2) -0.012(2)
C6 0.139(7) 0.054(4) 0.045(3) -0.003(3) -0.028(4) -0.038(5)
C7 0.041(3) 0.047(3) 0.056(3) 0.003(2) -0.014(2) -0.022(2)
C8 0.044(3) 0.058(4) 0.066(4) 0.014(3) -0.013(3) -0.028(3)
C9 0.036(3) 0.076(4) 0.051(3) 0.016(3) -0.007(2) -0.021(3)
C10 0.035(3) 0.070(4) 0.040(3) 0.009(3) -0.006(2) -0.010(3)
C11 0.038(2) 0.041(3) 0.035(2) 0.004(2) -0.015(2) -0.006(2)
C12 0.047(3) 0.047(3) 0.045(3) -0.013(2) -0.007(2) -0.009(3)
C13 0.068(4) 0.041(3) 0.058(3) 0.003(2) -0.023(3) -0.028(3)
C14 0.055(3) 0.048(3) 0.051(3) 0.018(2) -0.027(3) -0.033(3)
C15 0.084(5) 0.061(4) 0.074(4) 0.031(3) -0.041(4) -0.050(4)
C16 0.068(5) 0.088(5) 0.102(6) 0.041(5) -0.034(4) -0.055(4)
C17 0.053(4) 0.096(6) 0.074(5) 0.023(4) -0.012(3) -0.043(4)
C18 0.049(3) 0.072(4) 0.060(4) 0.009(3) -0.012(3) -0.033(3)
N1 0.035(2) 0.037(2) 0.038(2) -0.0067(17) -0.0041(17) -0.0117(18)
N2 0.0305(19) 0.042(2) 0.038(2) 0.0011(17) -0.0059(16) -0.0133(18)
N3 0.049(3) 0.044(2) 0.046(2) -0.002(2) -0.011(2) -0.020(2)
N4 0.047(2) 0.050(3) 0.043(2) 0.009(2) -0.016(2) -0.025(2)
O9 0.148(7) 0.110(6) 0.140(7) 0.058(5) -0.048(6) -0.043(5)
Cl1 0.080(4) 0.060(3) 0.065(3) 0.017(2) -0.039(3) -0.042(3)
O1 0.058(9) 0.20(2) 0.59(5) -0.17(3) -0.042(19) 0.032(11)
O2 0.177(12) 0.039(5) 0.124(8) 0.019(5) -0.108(9) -0.022(6)
O3 0.43(4) 0.24(2) 0.082(9) 0.068(10) -0.142(15) -0.24(2)
O4 0.29(2) 0.28(2) 0.068(9) -0.066(10) 0.064(11) -0.24(2)
Cl11 0.043(4) 0.046(4) 0.057(5) -0.011(4) 0.011(4) -0.011(3)
O11 0.045(8) 0.115(13) 0.016(6) 0.003(6) 0.009(5) -0.041(9)
O12 0.10(2) 0.11(2) 0.79(13) -0.19(5) -0.12(5) -0.013(18)
O13 0.12(3) 0.51(9) 0.09(2) 0.10(4) -0.037(19) 0.01(4)
O14 0.085(10) 0.094(11) 0.035(8) -0.007(7) -0.016(7) -0.075(10)
Cl2 0.034(3) 0.039(3) 0.030(3) 0.0040(17) -0.0067(17) -0.008(2)
O5 0.073(5) 0.066(7) 0.024(4) -0.004(4) -0.003(3) 0.007(4)
O6 0.092(7) 0.051(5) 0.042(4) -0.007(3) -0.003(4) -0.011(4)
O7 0.089(7) 0.099(7) 0.127(13) 0.010(8) -0.007(7) -0.064(6)
O8 0.093(10) 0.061(6) 0.066(7) 0.019(5) -0.016(6) 0.008(5)
Cl22 0.063(11) 0.038(8) 0.063(10) -0.029(6) -0.002(6) -0.023(7)
O25 0.043(9) 0.039(10) 0.035(9) 0.012(7) 0.000(7) -0.023(7)
O26 0.100(16) 0.063(13) 0.049(10) -0.018(9) 0.042(10) -0.020(12)
O27 0.16(2) 0.099(15) 0.084(16) -0.036(13) 0.024(17) -0.101(18)
O28 0.017(10) 0.12(2) 0.11(3) 0.003(18) -0.032(12) 0.017(11)


#------------------ MOLECULAR GEOMETRY --------------------------------------#

_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 N4 1.985(5) . ?
Cu N2 1.992(4) . ?
Cu N1 1.993(4) . ?
Cu N3 1.998(5) . ?
Cu O25 2.415(18) . ?
C1 N1 1.336(7) . ?
C1 C2 1.376(8) . ?
C1 H1 0.95 . ?
C2 C3 1.377(8) . ?
C2 H2 0.95 . ?
C3 C4 1.381(8) . ?
C3 C6 1.506(8) . ?
C4 C5 1.371(8) . ?
C4 H4 0.95 . ?
C5 N1 1.335(7) . ?
C5 H5 0.95 . ?
C6 C6 1.441(14) 2_666 ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 N2 1.354(7) . ?
C7 C8 1.375(8) . ?
C7 H7 0.95 . ?
C8 C9 1.382(10) . ?
C8 H8 0.95 . ?
C9 C10 1.373(10) . ?
C9 H9 0.95 . ?
C10 C11 1.386(8) . ?
C10 H10 0.95 . ?
C11 N2 1.341(7) . ?
C11 C12 1.497(8) . ?
C12 N3 1.463(7) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 N3 1.472(8) . ?
C13 C14 1.524(9) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 N4 1.327(7) . ?
C14 C15 1.370(9) . ?
C15 C16 1.374(12) . ?
C15 H15 0.95 . ?
C16 C17 1.369(12) . ?
C16 H16 0.95 . ?
C17 C18 1.367(9) . ?
C17 H17 0.95 . ?
C18 N4 1.361(8) . ?
C18 H18 0.95 . ?
N3 H3 0.93 . ?
Cl1 O4 1.335(7) . ?
Cl1 O2 1.335(7) . ?
Cl1 O1 1.335(7) . ?
Cl1 O3 1.335(7) . ?
Cl11 O13 1.416(10) . ?
Cl11 O12 1.416(10) . ?
Cl11 O14 1.416(10) . ?
Cl11 O11 1.416(10) . ?
Cl2 O5 1.431(5) . ?
Cl2 O7 1.431(5) . ?
Cl2 O6 1.431(5) . ?
Cl2 O8 1.431(5) . ?
Cl22 O25 1.411(10) . ?
Cl22 O27 1.411(10) . ?
Cl22 O26 1.411(10) . ?
Cl22 O28 1.411(10) . ?

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
N4 Cu N2 164.9(2) . . ?
N4 Cu N1 97.31(19) . . ?
N2 Cu N1 96.72(18) . . ?
N4 Cu N3 83.1(2) . . ?
N2 Cu N3 82.54(19) . . ?
N1 Cu N3 176.56(17) . . ?
N4 Cu O25 84.4(3) . . ?
N2 Cu O25 98.2(4) . . ?
N1 Cu O25 101.9(6) . . ?
N3 Cu O25 81.6(6) . . ?
N1 C1 C2 122.8(5) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 119.9(5) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 117.0(5) . . ?
C2 C3 C6 120.2(6) . . ?
C4 C3 C6 122.8(6) . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
N1 C5 C4 122.7(5) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C6 C6 C3 115.6(7) 2_666 . ?
C6 C6 H6A 108.4 2_666 . ?
C3 C6 H6A 108.4 . . ?
C6 C6 H6B 108.4 2_666 . ?
C3 C6 H6B 108.4 . . ?
H6A C6 H6B 107.4 . . ?
N2 C7 C8 121.3(6) . . ?
N2 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C7 C8 C9 119.0(6) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C10 C9 C8 119.3(6) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 119.9(6) . . ?
C9 C10 H10 120 . . ?
C11 C10 H10 120 . . ?
N2 C11 C10 120.4(5) . . ?
N2 C11 C12 115.9(5) . . ?
C10 C11 C12 123.7(5) . . ?
N3 C12 C11 109.8(4) . . ?
N3 C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
N3 C12 H12B 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
N3 C13 C14 110.2(5) . . ?
N3 C13 H13A 109.6 . . ?
C14 C13 H13A 109.6 . . ?
N3 C13 H13B 109.6 . . ?
C14 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
N4 C14 C15 123.1(6) . . ?
N4 C14 C13 115.3(5) . . ?
C15 C14 C13 121.6(6) . . ?
C14 C15 C16 118.0(7) . . ?
C14 C15 H15 121 . . ?
C16 C15 H15 121 . . ?
C17 C16 C15 119.9(6) . . ?
C17 C16 H16 120 . . ?
C15 C16 H16 120 . . ?
C18 C17 C16 119.4(7) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
N4 C18 C17 121.0(7) . . ?
N4 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C5 N1 C1 117.4(4) . . ?
C5 N1 Cu 122.0(4) . . ?
C1 N1 Cu 120.5(4) . . ?
C11 N2 C7 120.0(5) . . ?
C11 N2 Cu 113.7(4) . . ?
C7 N2 Cu 126.2(4) . . ?
C12 N3 C13 117.0(5) . . ?
C12 N3 Cu 109.0(3) . . ?
C13 N3 Cu 110.0(4) . . ?
C12 N3 H3 106.8 . . ?
C13 N3 H3 106.8 . . ?
Cu N3 H3 106.8 . . ?
C14 N4 C18 118.6(5) . . ?
C14 N4 Cu 115.3(4) . . ?
C18 N4 Cu 126.1(4) . . ?
O4 Cl1 O2 109.5 . . ?
O4 Cl1 O1 109.5 . . ?
O2 Cl1 O1 109.5 . . ?
O4 Cl1 O3 109.5 . . ?
O2 Cl1 O3 109.5 . . ?
O1 Cl1 O3 109.5 . . ?
O13 Cl11 O12 109.5 . . ?
O13 Cl11 O14 109.5 . . ?
O12 Cl11 O14 109.5 . . ?
O13 Cl11 O11 109.5 . . ?
O12 Cl11 O11 109.5 . . ?
O14 Cl11 O11 109.5 . . ?
O5 Cl2 O7 109.5 . . ?
O5 Cl2 O6 109.5 . . ?
O7 Cl2 O6 109.5 . . ?
O5 Cl2 O8 109.5 . . ?
O7 Cl2 O8 109.5 . . ?
O6 Cl2 O8 109.5 . . ?
O25 Cl22 O27 109.5 . . ?
O25 Cl22 O26 109.5 . . ?
O27 Cl22 O26 109.5 . . ?
O25 Cl22 O28 109.5 . . ?
O27 Cl22 O28 109.5 . . ?
O26 Cl22 O28 109.5 . . ?
Cl22 O25 Cu 131.4(10) . . ?

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 C1 C2 C3 1.1(11) . . . . ?
C1 C2 C3 C4 -2.4(10) . . . . ?
C1 C2 C3 C6 175.7(7) . . . . ?
C2 C3 C4 C5 2.1(10) . . . . ?
C6 C3 C4 C5 -176.0(7) . . . . ?
C3 C4 C5 N1 -0.4(11) . . . . ?
C2 C3 C6 C6 -137.0(11) . . . 2_666 ?
C4 C3 C6 C6 41.0(15) . . . 2_666 ?
N2 C7 C8 C9 -0.3(9) . . . . ?
C7 C8 C9 C10 -1.3(9) . . . . ?
C8 C9 C10 C11 1.6(8) . . . . ?
C9 C10 C11 N2 -0.3(8) . . . . ?
C9 C10 C11 C12 179.0(5) . . . . ?
N2 C11 C12 N3 -22.4(6) . . . . ?
C10 C11 C12 N3 158.2(5) . . . . ?
N3 C13 C14 N4 19.7(7) . . . . ?
N3 C13 C14 C15 -161.8(5) . . . . ?
N4 C14 C15 C16 0.3(9) . . . . ?
C13 C14 C15 C16 -178.0(6) . . . . ?
C14 C15 C16 C17 0.3(10) . . . . ?
C15 C16 C17 C18 -1.0(11) . . . . ?
C16 C17 C18 N4 1.0(10) . . . . ?
C4 C5 N1 C1 -1.0(9) . . . . ?
C4 C5 N1 Cu 175.7(5) . . . . ?
C2 C1 N1 C5 0.7(9) . . . . ?
C2 C1 N1 Cu -176.1(5) . . . . ?
N4 Cu N1 C5 81.1(5) . . . . ?
N2 Cu N1 C5 -104.5(5) . . . . ?
N3 Cu N1 C5 178(3) . . . . ?
O25 Cu N1 C5 -4.7(6) . . . . ?
N4 Cu N1 C1 -102.3(5) . . . . ?
N2 Cu N1 C1 72.1(5) . . . . ?
N3 Cu N1 C1 -5(3) . . . . ?
O25 Cu N1 C1 172.0(5) . . . . ?
C10 C11 N2 C7 -1.3(7) . . . . ?
C12 C11 N2 C7 179.3(5) . . . . ?
C10 C11 N2 Cu -179.2(4) . . . . ?
C12 C11 N2 Cu 1.4(5) . . . . ?
C8 C7 N2 C11 1.6(8) . . . . ?
C8 C7 N2 Cu 179.2(4) . . . . ?
N4 Cu N2 C11 -4.8(8) . . . . ?
N1 Cu N2 C11 -163.0(3) . . . . ?
N3 Cu N2 C11 13.6(3) . . . . ?
O25 Cu N2 C11 94.0(7) . . . . ?
N4 Cu N2 C7 177.4(6) . . . . ?
N1 Cu N2 C7 19.3(4) . . . . ?
N3 Cu N2 C7 -164.1(4) . . . . ?
O25 Cu N2 C7 -83.8(8) . . . . ?
C11 C12 N3 C13 157.4(5) . . . . ?
C11 C12 N3 Cu 31.9(5) . . . . ?
C14 C13 N3 C12 -151.6(5) . . . . ?
C14 C13 N3 Cu -26.6(5) . . . . ?
N4 Cu N3 C12 150.0(4) . . . . ?
N2 Cu N3 C12 -25.3(4) . . . . ?
N1 Cu N3 C12 53(3) . . . . ?
O25 Cu N3 C12 -124.8(5) . . . . ?
N4 Cu N3 C13 20.5(4) . . . . ?
N2 Cu N3 C13 -154.7(4) . . . . ?
N1 Cu N3 C13 -77(3) . . . . ?
O25 Cu N3 C13 105.8(5) . . . . ?
C15 C14 N4 C18 -0.3(8) . . . . ?
C13 C14 N4 C18 178.1(5) . . . . ?
C15 C14 N4 Cu 178.8(4) . . . . ?
C13 C14 N4 Cu -2.8(6) . . . . ?
C17 C18 N4 C14 -0.3(9) . . . . ?
C17 C18 N4 Cu -179.3(5) . . . . ?
N2 Cu N4 C14 8.3(9) . . . . ?
N1 Cu N4 C14 166.4(4) . . . . ?
N3 Cu N4 C14 -10.1(4) . . . . ?
O25 Cu N4 C14 -92.3(7) . . . . ?
N2 Cu N4 C18 -172.7(6) . . . . ?
N1 Cu N4 C18 -14.5(5) . . . . ?
N3 Cu N4 C18 168.9(5) . . . . ?
O25 Cu N4 C18 86.7(8) . . . . ?
O27 Cl22 O25 Cu 58.2(13) . . . . ?
O26 Cl22 O25 Cu -61.8(13) . . . . ?
O28 Cl22 O25 Cu 178.2(13) . . . . ?
N4 Cu O25 Cl22 171(2) . . . . ?
N2 Cu O25 Cl22 6(2) . . . . ?
N1 Cu O25 Cl22 -93(2) . . . . ?
N3 Cu O25 Cl22 87(2) . . . . ?

# END OF CIF

_database_code_depnum_ccdc_archive 'CCDC 959021'
#######################################################################
#
#                 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_cu293

_audit_creation_date             2013-03-19T15:31:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#------------------ CHEMICAL INFORMATION ------------------------------------#

_chemical_name_systematic        
;
Bis[di(2-pyridylmethyl)aminecopper(II)]-(\m~2~-1,2-bis(4-pyridyl)ethane)
Tetraperchlorate Dihydrate
;
_chemical_formula_moiety         '(C36 H38 N8 Cu2 4+) 4(Cl O4 1-) 2(H2 O)'
_chemical_formula_sum            'C36 H42 Cl4 Cu2 N8 O18'
_chemical_formula_weight         1143.67

#------------------ UNIT CELL INFORMATION -----------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   8.569(3)
_cell_length_b                   8.666(3)
_cell_length_c                   17.564(7)
_cell_angle_alpha                87.05(2)
_cell_angle_beta                 82.00(2)
_cell_angle_gamma                62.917(13)
_cell_volume                     1149.9(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3576
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      25.36

#------------------ CRYSTAL INFORMATION -------------------------------------#



_exptl_crystal_description       lathe
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.66
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             590
_exptl_absorpt_process_details   ?
_exptl_absorpt_coefficient_mu    1.24
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6708
_exptl_absorpt_correction_T_max  0.9073

#------------------ DATA COLLECTION INFORMATION -----------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_measurement_device_type  'Rigaku Saturn 724 with CCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            9212
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.987
_reflns_number_total             4141
_reflns_number_gt                3576
_reflns_threshold_expression     I>2\s(I)

#------------------ COMPUTER PROGRAMS USED ----------------------------------#

_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_computing_structure_refinement  
;
SHELXL-97 (Sheldrick, 2008), 
IDEAL (Gould et al., 1988)
;
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#------------------ REFINEMENT INFORMATION ----------------------------------#

_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^)+(0.0651P)^2^+0.3017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4141
_refine_ls_number_parameters     368
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       0
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1261
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.401

#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

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 0 '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 0.006 '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'

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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
Cu Cu 0.38145(5) 1.04305(5) 0.77846(2) 0.04381(18) Uani 1 d . . .
C1 C 0.3214(5) 0.9629(5) 0.6295(2) 0.0617(10) Uani 1 d . . .
H1 H 0.2339 1.0773 0.6335 0.074 Uiso 1 calc R . B
C2 C 0.3384(6) 0.8674(5) 0.5671(2) 0.0656(11) Uani 1 d . . B
H2 H 0.2636 0.9176 0.5297 0.079 Uiso 1 calc R . .
C3 C 0.4638(5) 0.6988(5) 0.5587(2) 0.0540(9) Uani 1 d . . .
C4 C 0.5737(6) 0.6363(5) 0.6147(2) 0.0704(12) Uani 1 d . . B
H4 H 0.6644 0.5235 0.6107 0.085 Uiso 1 calc R . .
C5 C 0.5511(5) 0.7386(5) 0.6766(2) 0.0577(10) Uani 1 d . . .
H5 H 0.6274 0.6929 0.7137 0.069 Uiso 1 calc R . B
C6 C 0.4769(8) 0.5896(5) 0.4924(2) 0.0826(15) Uani 1 d . . .
H6A H 0.364 0.6416 0.4725 0.099 Uiso 1 calc R . .
H6B H 0.564 0.5944 0.452 0.099 Uiso 1 calc R . .
C7 C 0.1198(5) 0.8998(5) 0.8137(2) 0.0551(9) Uani 1 d . . .
H7 H 0.1873 0.8172 0.7753 0.066 Uiso 1 calc R . B
C8 C -0.0268(5) 0.8941(6) 0.8530(3) 0.0652(11) Uani 1 d . . B
H8 H -0.0579 0.8089 0.8418 0.078 Uiso 1 calc R . .
C9 C -0.1272(6) 1.0162(7) 0.9094(3) 0.0726(12) Uani 1 d . . .
H9 H -0.2284 1.0155 0.9363 0.087 Uiso 1 calc R . B
C10 C -0.0775(5) 1.1397(6) 0.9258(2) 0.0654(11) Uani 1 d . . B
H10 H -0.1443 1.2231 0.9639 0.079 Uiso 1 calc R . .
C11 C 0.0729(5) 1.1380(5) 0.8849(2) 0.0509(9) Uani 1 d . . .
C12 C 0.1393(5) 1.2679(5) 0.8981(2) 0.0604(10) Uani 1 d . . B
H12A H 0.074 1.3745 0.8716 0.072 Uiso 1 calc R . .
H12B H 0.1206 1.2944 0.9526 0.072 Uiso 1 calc R . .
C13 C 0.3998(6) 1.3213(5) 0.8502(2) 0.0620(11) Uani 1 d . . .
H13A H 0.437 1.3467 0.8957 0.074 Uiso 1 calc R . B
H13B H 0.3084 1.4287 0.8333 0.074 Uiso 1 calc R . .
C14 C 0.5531(5) 1.2501(5) 0.7884(2) 0.0527(9) Uani 1 d . . B
C15 C 0.6740(7) 1.3150(6) 0.7737(3) 0.0720(13) Uani 1 d . . .
H15 H 0.6645 1.4045 0.804 0.086 Uiso 1 calc R . B
C16 C 0.8079(7) 1.2473(7) 0.7143(3) 0.0875(16) Uani 1 d . . B
H16 H 0.8899 1.2906 0.704 0.105 Uiso 1 calc R . .
C17 C 0.8209(6) 1.1146(7) 0.6700(3) 0.0823(14) Uani 1 d . . .
H17 H 0.91 1.0686 0.6287 0.099 Uiso 1 calc R . B
C18 C 0.7001(5) 1.0517(6) 0.6877(2) 0.0635(10) Uani 1 d . . B
H18 H 0.71 0.96 0.6588 0.076 Uiso 1 calc R . .
N1 N 0.4238(4) 0.9008(4) 0.68521(16) 0.0436(6) Uani 1 d . . B
N2 N 0.1704(4) 1.0205(4) 0.82837(16) 0.0460(7) Uani 1 d . . B
N3 N 0.3279(4) 1.1966(4) 0.86943(18) 0.0530(8) Uani 1 d . . B
H3 H 0.3874 1.1278 0.907 0.064 Uiso 1 calc R . .
N4 N 0.5676(4) 1.1185(4) 0.74587(17) 0.0498(7) Uani 1 d . . B
O9 O 0.0382(9) 0.2448(7) 0.5056(4) 0.179(2) Uani 1 d . . .
Cl1 Cl 0.1269(9) 0.4847(8) 0.6747(4) 0.0713(18) Uani 0.475(11) d PG 1 A
O1 O -0.0411(12) 0.6193(14) 0.6924(12) 0.301(17) Uani 0.475(11) d PG 1 A
O3 O 0.2508(12) 0.5380(11) 0.6875(5) 0.085(3) Uani 0.475(11) d PG 1 A
O2 O 0.1451(15) 0.3446(12) 0.7208(5) 0.088(4) Uani 0.475(11) d PG 1 A
O4 O 0.153(2) 0.437(2) 0.5983(5) 0.191(8) Uani 0.475(11) d PG 1 A
Cl21 Cl 0.0913(6) 0.5114(7) 0.6823(3) 0.0549(11) Uani 0.525(11) d PG 2 A
O11 O -0.0326(12) 0.5572(14) 0.7443(4) 0.112(4) Uani 0.525(11) d PG 2 A
O13 O 0.1613(19) 0.6232(16) 0.6742(7) 0.216(9) Uani 0.525(11) d PG 2 A
O12 O 0.2194(14) 0.3503(13) 0.6915(7) 0.223(10) Uani 0.525(11) d PG 2 A
O24 O 0.0170(14) 0.5149(17) 0.6192(5) 0.168(6) Uani 0.525(11) d PG 2 A
Cl2 Cl 0.5810(4) 0.7242(4) 0.91811(19) 0.0469(15) Uani 0.68(2) d PG 3 B
O5 O 0.5984(11) 0.7840(12) 0.8434(3) 0.099(4) Uani 0.68(2) d PG 3 B
O6 O 0.5173(14) 0.8626(9) 0.9705(4) 0.097(3) Uani 0.68(2) d PG 3 B
O8 O 0.4624(11) 0.6531(13) 0.9239(8) 0.137(4) Uani 0.68(2) d PG 3 B
O7 O 0.7460(8) 0.5973(8) 0.9347(4) 0.110(3) Uani 0.68(2) d PG 3 B
Cl22 Cl 0.5921(13) 0.7158(10) 0.9148(5) 0.060(4) Uani 0.32(2) d PG 4 B
O25 O 0.598(2) 0.827(2) 0.8557(10) 0.081(5) Uani 0.32(2) d PG 4 B
O26 O 0.7551(19) 0.636(3) 0.9425(12) 0.188(13) Uani 0.32(2) d PG 4 B
O28 O 0.461(2) 0.810(3) 0.9741(9) 0.138(8) Uani 0.32(2) d PG 4 B
O27 O 0.554(5) 0.590(3) 0.8870(13) 0.197(13) Uani 0.32(2) d PG 4 B

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
Cu 0.0466(3) 0.0457(3) 0.0439(3) -0.00995(19) -0.00362(18) -0.0246(2)
C1 0.060(2) 0.048(2) 0.062(2) -0.0115(18) -0.0167(19) -0.0083(18)
C2 0.077(3) 0.055(2) 0.054(2) -0.0073(18) -0.030(2) -0.015(2)
C3 0.076(3) 0.050(2) 0.0393(19) -0.0049(16) -0.0112(18) -0.030(2)
C4 0.082(3) 0.042(2) 0.068(3) -0.0173(19) -0.023(2) -0.005(2)
C5 0.062(2) 0.048(2) 0.054(2) -0.0089(17) -0.0229(19) -0.0116(19)
C6 0.138(5) 0.061(2) 0.050(2) -0.009(2) -0.025(3) -0.042(3)
C7 0.055(2) 0.057(2) 0.061(2) 0.0008(18) -0.0103(18) -0.0315(19)
C8 0.061(3) 0.076(3) 0.074(3) 0.019(2) -0.017(2) -0.043(2)
C9 0.051(2) 0.103(4) 0.064(3) 0.028(3) -0.011(2) -0.037(3)
C10 0.044(2) 0.086(3) 0.048(2) 0.006(2) -0.0050(17) -0.015(2)
C11 0.047(2) 0.057(2) 0.0391(19) 0.0014(16) -0.0119(16) -0.0131(17)
C12 0.057(2) 0.057(2) 0.054(2) -0.0184(18) -0.0071(18) -0.0126(19)
C13 0.087(3) 0.052(2) 0.062(2) -0.0009(18) -0.027(2) -0.039(2)
C14 0.068(2) 0.0484(19) 0.058(2) 0.0150(17) -0.0312(19) -0.0355(19)
C15 0.091(3) 0.063(3) 0.088(3) 0.027(2) -0.045(3) -0.051(3)
C16 0.085(4) 0.099(4) 0.117(4) 0.044(3) -0.044(3) -0.071(3)
C17 0.064(3) 0.111(4) 0.086(3) 0.026(3) -0.011(2) -0.055(3)
C18 0.057(2) 0.078(3) 0.066(3) 0.004(2) -0.006(2) -0.040(2)
N1 0.0421(15) 0.0443(15) 0.0449(16) -0.0085(12) -0.0046(12) -0.0194(13)
N2 0.0452(16) 0.0493(16) 0.0439(16) -0.0031(13) -0.0049(13) -0.0217(14)
N3 0.0622(19) 0.0485(17) 0.0519(18) -0.0047(14) -0.0149(15) -0.0257(15)
N4 0.0567(18) 0.0539(17) 0.0500(17) 0.0079(14) -0.0155(14) -0.0330(15)
O9 0.201(6) 0.144(4) 0.198(6) 0.074(4) -0.084(5) -0.074(4)
Cl1 0.063(3) 0.082(4) 0.071(3) 0.017(2) -0.018(2) -0.034(3)
O1 0.128(13) 0.164(15) 0.49(4) -0.12(2) -0.13(2) 0.071(12)
O3 0.093(6) 0.104(7) 0.097(6) 0.017(5) -0.032(5) -0.075(6)
O2 0.133(9) 0.075(6) 0.101(6) 0.048(5) -0.076(6) -0.073(7)
O4 0.28(2) 0.251(17) 0.089(8) -0.037(9) -0.044(11) -0.156(18)
Cl21 0.0500(18) 0.0507(17) 0.065(2) -0.0066(13) -0.0074(13) -0.0232(15)
O11 0.081(6) 0.151(9) 0.083(5) -0.003(5) 0.014(4) -0.042(7)
O13 0.250(19) 0.133(11) 0.298(19) -0.097(11) 0.124(15) -0.149(13)
O12 0.186(14) 0.084(9) 0.267(19) -0.046(10) -0.068(13) 0.070(9)
O24 0.144(10) 0.304(18) 0.081(7) 0.072(9) -0.063(7) -0.117(12)
Cl2 0.051(2) 0.046(2) 0.038(2) 0.0025(14) -0.0125(15) -0.0154(16)
O5 0.094(6) 0.111(6) 0.032(3) 0.005(4) -0.001(3) 0.001(4)
O6 0.138(7) 0.066(4) 0.057(4) -0.019(3) -0.020(4) -0.017(4)
O8 0.122(7) 0.118(6) 0.208(11) -0.011(7) -0.002(6) -0.091(6)
O7 0.072(5) 0.071(5) 0.116(7) 0.020(4) -0.021(5) 0.029(3)
Cl22 0.074(6) 0.043(5) 0.065(6) -0.025(4) 0.013(4) -0.032(4)
O25 0.058(9) 0.090(9) 0.099(13) 0.053(8) -0.014(7) -0.041(7)
O26 0.129(18) 0.35(4) 0.110(16) 0.071(18) -0.090(14) -0.12(2)
O28 0.169(15) 0.142(15) 0.081(9) -0.055(10) 0.077(11) -0.071(13)
O27 0.33(4) 0.182(19) 0.158(17) -0.074(15) 0.03(2) -0.19(2)


#------------------ MOLECULAR GEOMETRY --------------------------------------#

_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 N2 1.985(3) . ?
Cu N4 1.989(3) . ?
Cu N1 1.992(3) . ?
Cu N3 1.998(3) . ?
Cu O25 2.461(15) . ?
C1 N1 1.331(5) . ?
C1 C2 1.359(5) . ?
C1 H1 0.93 . ?
C2 C3 1.364(5) . ?
C2 H2 0.93 . ?
C3 C4 1.374(5) . ?
C3 C6 1.499(5) . ?
C4 C5 1.376(5) . ?
C4 H4 0.93 . ?
C5 N1 1.329(4) . ?
C5 H5 0.93 . ?
C6 C6 1.438(8) 2_666 ?
C6 H6A 0.97 . ?
C6 H6B 0.97 . ?
C7 N2 1.349(4) . ?
C7 C8 1.367(5) . ?
C7 H7 0.93 . ?
C8 C9 1.371(6) . ?
C8 H8 0.93 . ?
C9 C10 1.376(6) . ?
C9 H9 0.93 . ?
C10 C11 1.380(5) . ?
C10 H10 0.93 . ?
C11 N2 1.349(4) . ?
C11 C12 1.514(5) . ?
C12 N3 1.464(5) . ?
C12 H12A 0.97 . ?
C12 H12B 0.97 . ?
C13 N3 1.474(5) . ?
C13 C14 1.489(6) . ?
C13 H13A 0.97 . ?
C13 H13B 0.97 . ?
C14 N4 1.344(4) . ?
C14 C15 1.378(6) . ?
C15 C16 1.365(7) . ?
C15 H15 0.93 . ?
C16 C17 1.376(7) . ?
C16 H16 0.93 . ?
C17 C18 1.368(6) . ?
C17 H17 0.93 . ?
C18 N4 1.344(5) . ?
C18 H18 0.93 . ?
N3 H3 0.91 . ?
Cl1 O1 1.383(5) . ?
Cl1 O4 1.383(5) . ?
Cl1 O3 1.383(5) . ?
Cl1 O2 1.383(5) . ?
Cl21 O11 1.345(6) . ?
Cl21 O24 1.345(6) . ?
Cl21 O13 1.345(6) . ?
Cl21 O12 1.345(6) . ?
Cl2 O5 1.400(4) . ?
Cl2 O7 1.400(4) . ?
Cl2 O6 1.400(4) . ?
Cl2 O8 1.400(4) . ?
Cl22 O25 1.393(9) . ?
Cl22 O27 1.393(9) . ?
Cl22 O26 1.393(9) . ?
Cl22 O28 1.393(9) . ?

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
N2 Cu N4 165.39(12) . . ?
N2 Cu N1 96.54(11) . . ?
N4 Cu N1 97.08(12) . . ?
N2 Cu N3 82.73(12) . . ?
N4 Cu N3 83.37(13) . . ?
N1 Cu N3 176.79(12) . . ?
N2 Cu O25 97.5(3) . . ?
N4 Cu O25 85.2(3) . . ?
N1 Cu O25 100.3(5) . . ?
N3 Cu O25 82.9(5) . . ?
N1 C1 C2 123.2(3) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 120.8(4) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C2 C3 C4 116.1(3) . . ?
C2 C3 C6 121.1(4) . . ?
C4 C3 C6 122.8(4) . . ?
C3 C4 C5 120.8(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
N1 C5 C4 122.1(3) . . ?
N1 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C6 C6 C3 116.8(4) 2_666 . ?
C6 C6 H6A 108.1 2_666 . ?
C3 C6 H6A 108.1 . . ?
C6 C6 H6B 108.1 2_666 . ?
C3 C6 H6B 108.1 . . ?
H6A C6 H6B 107.3 . . ?
N2 C7 C8 122.6(4) . . ?
N2 C7 H7 118.7 . . ?
C8 C7 H7 118.7 . . ?
C9 C8 C7 118.9(4) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 C10 119.6(4) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C9 C10 C11 119.0(4) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
N2 C11 C10 121.7(4) . . ?
N2 C11 C12 114.8(3) . . ?
C10 C11 C12 123.4(4) . . ?
N3 C12 C11 109.8(3) . . ?
N3 C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
N3 C12 H12B 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
N3 C13 C14 110.7(3) . . ?
N3 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
N4 C14 C15 120.6(4) . . ?
N4 C14 C13 116.5(3) . . ?
C15 C14 C13 122.9(4) . . ?
C16 C15 C14 119.7(4) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 119.6(4) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 118.7(5) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
N4 C18 C17 121.9(4) . . ?
N4 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C5 N1 C1 117.0(3) . . ?
C5 N1 Cu 122.0(2) . . ?
C1 N1 Cu 121.1(2) . . ?
C11 N2 C7 118.2(3) . . ?
C11 N2 Cu 114.3(2) . . ?
C7 N2 Cu 127.5(3) . . ?
C12 N3 C13 117.1(3) . . ?
C12 N3 Cu 109.0(2) . . ?
C13 N3 Cu 109.6(2) . . ?
C12 N3 H3 106.9 . . ?
C13 N3 H3 106.9 . . ?
Cu N3 H3 106.9 . . ?
C14 N4 C18 119.5(3) . . ?
C14 N4 Cu 113.8(3) . . ?
C18 N4 Cu 126.8(2) . . ?
O1 Cl1 O4 109.5 . . ?
O1 Cl1 O3 109.5 . . ?
O4 Cl1 O3 109.5 . . ?
O1 Cl1 O2 109.5 . . ?
O4 Cl1 O2 109.5 . . ?
O3 Cl1 O2 109.5 . . ?
O11 Cl21 O24 109.5 . . ?
O11 Cl21 O13 109.5 . . ?
O24 Cl21 O13 109.5 . . ?
O11 Cl21 O12 109.5 . . ?
O24 Cl21 O12 109.5 . . ?
O13 Cl21 O12 109.5 . . ?
O5 Cl2 O7 109.5 . . ?
O5 Cl2 O6 109.5 . . ?
O7 Cl2 O6 109.5 . . ?
O5 Cl2 O8 109.5 . . ?
O7 Cl2 O8 109.5 . . ?
O6 Cl2 O8 109.5 . . ?
O25 Cl22 O27 109.5 . . ?
O25 Cl22 O26 109.5 . . ?
O27 Cl22 O26 109.5 . . ?
O25 Cl22 O28 109.5 . . ?
O27 Cl22 O28 109.5 . . ?
O26 Cl22 O28 109.5 . . ?
Cl22 O25 Cu 135.4(9) . . ?

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 C1 C2 C3 0.4(7) . . . . ?
C1 C2 C3 C4 -2.6(7) . . . . ?
C1 C2 C3 C6 176.6(4) . . . . ?
C2 C3 C4 C5 2.5(7) . . . . ?
C6 C3 C4 C5 -176.7(4) . . . . ?
C3 C4 C5 N1 -0.1(7) . . . . ?
C2 C3 C6 C6 -143.2(6) . . . 2_666 ?
C4 C3 C6 C6 36.0(9) . . . 2_666 ?
N2 C7 C8 C9 0.4(6) . . . . ?
C7 C8 C9 C10 -0.9(6) . . . . ?
C8 C9 C10 C11 0.1(6) . . . . ?
C9 C10 C11 N2 1.2(6) . . . . ?
C9 C10 C11 C12 179.9(4) . . . . ?
N2 C11 C12 N3 -22.9(4) . . . . ?
C10 C11 C12 N3 158.3(3) . . . . ?
N3 C13 C14 N4 19.1(5) . . . . ?
N3 C13 C14 C15 -161.9(3) . . . . ?
N4 C14 C15 C16 1.2(6) . . . . ?
C13 C14 C15 C16 -177.7(4) . . . . ?
C14 C15 C16 C17 -0.1(7) . . . . ?
C15 C16 C17 C18 -1.3(7) . . . . ?
C16 C17 C18 N4 1.6(7) . . . . ?
C4 C5 N1 C1 -2.2(6) . . . . ?
C4 C5 N1 Cu 175.8(3) . . . . ?
C2 C1 N1 C5 2.1(6) . . . . ?
C2 C1 N1 Cu -175.9(3) . . . . ?
N2 Cu N1 C5 -103.1(3) . . . . ?
N4 Cu N1 C5 82.2(3) . . . . ?
N3 Cu N1 C5 -18E1(9) . . . . ?
O25 Cu N1 C5 -4.2(4) . . . . ?
N2 Cu N1 C1 74.8(3) . . . . ?
N4 Cu N1 C1 -99.9(3) . . . . ?
N3 Cu N1 C1 -2(2) . . . . ?
O25 Cu N1 C1 173.7(4) . . . . ?
C10 C11 N2 C7 -1.7(5) . . . . ?
C12 C11 N2 C7 179.5(3) . . . . ?
C10 C11 N2 Cu -179.6(3) . . . . ?
C12 C11 N2 Cu 1.7(4) . . . . ?
C8 C7 N2 C11 0.9(5) . . . . ?
C8 C7 N2 Cu 178.4(3) . . . . ?
N4 Cu N2 C11 -4.5(6) . . . . ?
N1 Cu N2 C11 -163.2(2) . . . . ?
N3 Cu N2 C11 13.6(2) . . . . ?
O25 Cu N2 C11 95.4(5) . . . . ?
N4 Cu N2 C7 177.9(4) . . . . ?
N1 Cu N2 C7 19.2(3) . . . . ?
N3 Cu N2 C7 -164.0(3) . . . . ?
O25 Cu N2 C7 -82.2(6) . . . . ?
C11 C12 N3 C13 157.5(3) . . . . ?
C11 C12 N3 Cu 32.4(4) . . . . ?
C14 C13 N3 C12 -151.1(3) . . . . ?
C14 C13 N3 Cu -26.3(4) . . . . ?
N2 Cu N3 C12 -25.6(3) . . . . ?
N4 Cu N3 C12 149.8(3) . . . . ?
N1 Cu N3 C12 51(2) . . . . ?
O25 Cu N3 C12 -124.2(4) . . . . ?
N2 Cu N3 C13 -155.0(3) . . . . ?
N4 Cu N3 C13 20.5(2) . . . . ?
N1 Cu N3 C13 -78(2) . . . . ?
O25 Cu N3 C13 106.4(4) . . . . ?
C15 C14 N4 C18 -0.9(5) . . . . ?
C13 C14 N4 C18 178.1(3) . . . . ?
C15 C14 N4 Cu 179.0(3) . . . . ?
C13 C14 N4 Cu -2.0(4) . . . . ?
C17 C18 N4 C14 -0.5(6) . . . . ?
C17 C18 N4 Cu 179.6(3) . . . . ?
N2 Cu N4 C14 7.4(6) . . . . ?
N1 Cu N4 C14 166.1(2) . . . . ?
N3 Cu N4 C14 -10.7(2) . . . . ?
O25 Cu N4 C14 -94.1(5) . . . . ?
N2 Cu N4 C18 -172.7(4) . . . . ?
N1 Cu N4 C18 -14.0(3) . . . . ?
N3 Cu N4 C18 169.2(3) . . . . ?
O25 Cu N4 C18 85.8(6) . . . . ?
O27 Cl22 O25 Cu 66.6(15) . . . . ?
O26 Cl22 O25 Cu -173.4(15) . . . . ?
O28 Cl22 O25 Cu -53.4(15) . . . . ?
N2 Cu O25 Cl22 1.2(18) . . . . ?
N4 Cu O25 Cl22 166.8(17) . . . . ?
N1 Cu O25 Cl22 -96.8(17) . . . . ?
N3 Cu O25 Cl22 82.9(17) . . . . ?


# END CIF

_database_code_depnum_ccdc_archive 'CCDC 959022'