data_global

_publ_contact_author_email       ARC@IPC.IISC.ERNET.IN

_publ_contact_author_name        'Prof Akhil R. Chakravarty'
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_publ_contact_author_address     
;
Department of Inorganic and Physical Chemistry
Indian Institute of Science
Bangalore
560012
INDIA
;

_publ_section_title              
;
Encapsulation of paramagnetic 3d1-vanadium(IV) in
an antiferromagnetically coupled dodecanuclear copper(II) cage
;

loop_
_publ_author_name
'Akhil R. Chakravarty'
'Arindam Mukherjee'
'Munirathinam Nethaji'

data_[Cu12VO5L6].2CHCl3.5H2O
_database_code_depnum_ccdc_archive 'CCDC 219239'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C104 H102 Cl6 Cu12 N12 O28 V1'
_chemical_formula_sum            'C104 H102 Cl6 Cu12 N12 O28 V'
_chemical_formula_weight         2994.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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           trigonal
_symmetry_space_group_name_H-M   R-3c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   16.001(3)
_cell_length_b                   16.001(3)
_cell_length_c                   79.15(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     17552(9)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      1.54
_cell_measurement_theta_max      27.56

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9042
_exptl_absorpt_coefficient_mu    2.421
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_correction_T_min  0.69426
_exptl_absorpt_correction_T_max  0.94907
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 0.03
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43444
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -100
_diffrn_reflns_limit_l_max       101
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         27.56
_reflns_number_total             4318
_reflns_number_gt                3121
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

There are few residual electron densities in
the final difference Fourier map of values greater than one. These peaks arise
due to poor quality of the crystal. Q1 (1.17 e/Å3) is at ~0.9 Å from V(1),
Q2(1.15 e/Å3) is at ~0.85 Å from Cu(1), Q3(1.15 e/Å3) is at ~0.78 Å from Cu(2),
Q4(1.12 e/Å3) is at ~0.78 Å from Cu(1), Q5(1.04  e/Å3) is at ~0.8 Å from Cu(2).
The deepest hole is near the Cl(1) of the solvent chloroform in which the
carbon is sitting in a special position and the chlorine shows a high
thermal disorder.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1561P)^2^+49.2700P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4318
_refine_ls_number_parameters     239
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0729
_refine_ls_wR_factor_ref         0.2494
_refine_ls_wR_factor_gt          0.2191
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_restrained_S_all      1.147
_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
Cu1 Cu 0.77607(5) 0.56831(5) 0.080436(9) 0.0530(3) Uani 1 1 d . . .
Cu2 Cu 0.79279(5) 0.41662(5) 0.047605(8) 0.0482(3) Uani 1 1 d . . .
V1 V 0.6667 0.3333 0.0833 0.0378(5) Uani 1 6 d S . .
O5 O 0.5606(3) 0.2273(3) 0.0833 0.0424(11) Uani 1 2 d S . .
O3 O 0.7660(3) 0.3086(3) 0.03308(6) 0.0637(11) Uani 1 1 d . . .
O7 O 1.0000 0.0000 0.05470(10) 0.065(2) Uani 1 3 d S . .
O4 O 0.6667 0.3333 0.05814(8) 0.0404(13) Uani 1 3 d S . .
O2 O 0.8369(3) 0.5298(3) 0.06325(5) 0.0549(10) Uani 1 1 d . . .
O1 O 0.7237(3) 0.6065(3) 0.09848(6) 0.0667(12) Uani 1 1 d . . .
N2 N 0.9190(4) 0.4947(4) 0.03765(6) 0.0585(12) Uani 1 1 d . . .
N1 N 0.8758(4) 0.6965(4) 0.07574(8) 0.0689(15) Uani 1 1 d . . .
C15 C 0.8436(8) 0.2069(7) 0.00072(11) 0.097(3) Uani 1 1 d . . .
H15 H 0.8185 0.1500 -0.0055 0.116 Uiso 1 1 calc R . .
C2 C 0.6847(7) 0.7065(7) 0.11336(10) 0.086(2) Uani 1 1 d . . .
H2 H 0.6357 0.6534 0.1189 0.104 Uiso 1 1 calc R . .
C14 C 0.9385(7) 0.2797(7) -0.00215(11) 0.095(3) Uani 1 1 d . . .
H14 H 0.9770 0.2711 -0.0100 0.114 Uiso 1 1 calc R . .
C13 C 0.9728(6) 0.3616(6) 0.00650(10) 0.082(2) Uani 1 1 d . . .
H13 H 1.0362 0.4101 0.0046 0.099 Uiso 1 1 calc R . .
C16 C 0.7874(6) 0.2170(6) 0.01227(10) 0.081(2) Uani 1 1 d . . .
H16 H 0.7250 0.1662 0.0141 0.098 Uiso 1 1 calc R . .
C11 C 0.9605(5) 0.4686(5) 0.02678(9) 0.0668(17) Uani 1 1 d . . .
H11 H 1.0244 0.5127 0.0241 0.080 Uiso 1 1 calc R . .
C12 C 0.9171(5) 0.3776(5) 0.01834(7) 0.0635(16) Uani 1 1 d . . .
C17 C 0.8211(5) 0.3031(5) 0.02177(8) 0.0636(16) Uani 1 1 d . . .
C10 C 0.9747(5) 0.5900(5) 0.04547(10) 0.0700(18) Uani 1 1 d . . .
H10A H 1.0116 0.6382 0.0370 0.084 Uiso 1 1 calc R . .
H10B H 1.0192 0.5896 0.0538 0.084 Uiso 1 1 calc R . .
C7 C 0.8772(6) 0.7731(5) 0.08125(12) 0.082(2) Uani 1 1 d . . .
H7 H 0.9237 0.8315 0.0767 0.098 Uiso 1 1 calc R . .
C6 C 0.8157(7) 0.7773(6) 0.09345(12) 0.084(2) Uani 1 1 d . . .
C3 C 0.7020(10) 0.7995(10) 0.11709(15) 0.123(4) Uani 1 1 d . . .
H3 H 0.6624 0.8067 0.1248 0.147 Uiso 1 1 calc R . .
C1 C 0.7400(5) 0.6937(5) 0.10149(9) 0.0674(18) Uani 1 1 d . . .
C5 C 0.8322(10) 0.8696(8) 0.09840(17) 0.128(4) Uani 1 1 d . . .
H5 H 0.8837 0.9245 0.0937 0.154 Uiso 1 1 calc R . .
C8 C 0.9481(6) 0.7011(5) 0.06392(12) 0.087(2) Uani 1 1 d . . .
H8A H 1.0033 0.7071 0.0701 0.105 Uiso 1 1 calc R . .
H8B H 0.9701 0.7569 0.0566 0.105 Uiso 1 1 calc R . .
C4 C 0.7750(14) 0.8795(10) 0.1097(2) 0.161(7) Uani 1 1 d . . .
H4 H 0.7854 0.9405 0.1125 0.193 Uiso 1 1 calc R . .
C9 C 0.9044(3) 0.6126(4) 0.05382(8) 0.0699(18) Uani 1 1 d . . .
H9 H 0.8679 0.6217 0.0448 0.084 Uiso 1 1 calc R . .
Cl1 Cl 0.2193(3) 0.6047(4) 0.02032(8) 0.432(8) Uani 1 1 d R . .
C18 C 0.3333(3) 0.6667(4) 0.01076(8) 0.34(4) Uani 1 3 d SR . .
O8 O 1.1450(3) 0.0610(4) 0.02747(8) 0.273(16) Uiso 0.50 1 d PR . .

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 0.0502(5) 0.0370(4) 0.0666(5) -0.0020(3) 0.0067(3) 0.0179(3)
Cu2 0.0403(4) 0.0444(4) 0.0548(4) 0.0001(3) 0.0068(3) 0.0173(3)
V1 0.0321(6) 0.0321(6) 0.0494(11) 0.000 0.000 0.0160(3)
O5 0.0340(18) 0.0340(18) 0.052(3) 0.0047(11) -0.0047(11) 0.012(2)
O3 0.052(2) 0.059(3) 0.071(3) -0.013(2) 0.011(2) 0.021(2)
O7 0.066(3) 0.066(3) 0.063(4) 0.000 0.000 0.0328(15)
O4 0.0354(18) 0.0354(18) 0.050(3) 0.000 0.000 0.0177(9)
O2 0.049(2) 0.040(2) 0.064(2) 0.0015(17) 0.0110(18) 0.0125(17)
O1 0.077(3) 0.055(3) 0.072(3) -0.010(2) 0.001(2) 0.036(2)
N2 0.049(3) 0.055(3) 0.062(3) 0.004(2) 0.012(2) 0.020(2)
N1 0.064(3) 0.040(3) 0.088(4) 0.003(3) 0.007(3) 0.016(3)
C15 0.114(7) 0.085(6) 0.087(5) -0.020(4) 0.023(5) 0.046(6)
C2 0.110(7) 0.088(6) 0.084(5) -0.017(4) -0.007(5) 0.067(5)
C14 0.104(7) 0.113(7) 0.080(5) 0.002(5) 0.034(5) 0.062(6)
C13 0.084(5) 0.078(5) 0.081(4) 0.006(4) 0.029(4) 0.038(4)
C16 0.077(5) 0.090(6) 0.070(4) -0.016(4) 0.007(4) 0.036(4)
C11 0.046(3) 0.065(4) 0.079(4) 0.013(3) 0.018(3) 0.020(3)
C12 0.066(4) 0.070(4) 0.054(3) 0.007(3) 0.011(3) 0.033(3)
C17 0.068(4) 0.076(4) 0.051(3) 0.003(3) 0.011(3) 0.039(4)
C10 0.048(3) 0.055(4) 0.087(4) 0.001(3) 0.012(3) 0.010(3)
C7 0.086(5) 0.042(4) 0.110(6) -0.001(4) -0.006(4) 0.027(4)
C6 0.090(6) 0.055(4) 0.117(6) -0.016(4) -0.013(5) 0.044(4)
C3 0.166(12) 0.130(10) 0.120(8) -0.036(7) 0.003(8) 0.111(10)
C1 0.076(5) 0.065(4) 0.077(4) -0.020(3) -0.023(3) 0.047(4)
C5 0.153(11) 0.068(6) 0.180(11) -0.009(7) 0.005(9) 0.068(7)
C8 0.079(5) 0.044(4) 0.117(6) 0.009(4) 0.025(5) 0.014(4)
C4 0.238(19) 0.109(9) 0.188(14) -0.002(9) 0.047(14) 0.126(12)
C9 0.062(4) 0.049(4) 0.081(4) 0.004(3) 0.023(3) 0.014(3)
Cl1 0.151(7) 0.413(15) 0.63(2) -0.025(13) 0.002(10) 0.067(8)
C18 0.110(14) 0.110(14) 0.81(12) 0.000 0.000 0.055(7)

_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 1.902(5) . ?
Cu1 O1 1.905(4) . ?
Cu1 O5 1.940(3) 3_665 ?
Cu1 O2 1.943(4) . ?
Cu2 N2 1.934(5) . ?
Cu2 O3 1.937(4) . ?
Cu2 O4 1.963(3) . ?
Cu2 O2 2.008(4) . ?
Cu2 O3 2.331(4) 2_655 ?
V1 O5 1.697(5) 2_655 ?
V1 O5 1.697(5) . ?
V1 O5 1.697(5) 3_665 ?
V1 O4 1.994(6) 16_544 ?
V1 O4 1.994(6) . ?
O5 Cu1 1.940(3) 2_655 ?
O5 Cu1 1.940(3) 17_554 ?
O3 C17 1.291(7) . ?
O3 Cu2 2.331(4) 3_665 ?
O4 Cu2 1.963(3) 3_665 ?
O4 Cu2 1.963(3) 2_655 ?
O2 C9 1.431(6) . ?
O1 C1 1.306(8) . ?
N2 C11 1.277(9) . ?
N2 C10 1.464(8) . ?
N1 C7 1.290(9) . ?
N1 C8 1.462(10) . ?
C15 C16 1.348(11) . ?
C15 C14 1.395(13) . ?
C2 C1 1.375(10) . ?
C2 C3 1.402(13) . ?
C14 C13 1.330(12) . ?
C13 C12 1.402(10) . ?
C16 C17 1.419(10) . ?
C11 C12 1.428(10) . ?
C12 C17 1.423(10) . ?
C10 C9 1.498(8) . ?
C7 C6 1.404(12) . ?
C6 C5 1.419(12) . ?
C6 C1 1.429(12) . ?
C3 C4 1.359(19) . ?
C5 C4 1.346(18) . ?
C8 C9 1.464(10) . ?
Cl1 C18 1.7535 . ?
C18 Cl1 1.754(8) 3_565 ?
C18 Cl1 1.754(8) 2_665 ?

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 O1 93.8(2) . . ?
N1 Cu1 O5 173.9(2) . 3_665 ?
O1 Cu1 O5 86.84(16) . 3_665 ?
N1 Cu1 O2 85.5(2) . . ?
O1 Cu1 O2 175.6(2) . . ?
O5 Cu1 O2 94.26(14) 3_665 . ?
N2 Cu2 O3 91.6(2) . . ?
N2 Cu2 O4 177.33(19) . . ?
O3 Cu2 O4 87.26(17) . . ?
N2 Cu2 O2 83.5(2) . . ?
O3 Cu2 O2 172.69(19) . . ?
O4 Cu2 O2 97.40(17) . . ?
N2 Cu2 O3 105.4(2) . 2_655 ?
O3 Cu2 O3 94.7(3) . 2_655 ?
O4 Cu2 O3 77.08(16) . 2_655 ?
O2 Cu2 O3 91.81(18) . 2_655 ?
O5 V1 O5 120.000(1) 2_655 . ?
O5 V1 O5 120.000(2) 2_655 3_665 ?
O5 V1 O5 120.000(1) . 3_665 ?
O5 V1 O4 90.0 2_655 16_544 ?
O5 V1 O4 90.0 . 16_544 ?
O5 V1 O4 90.0 3_665 16_544 ?
O5 V1 O4 90.0 2_655 . ?
O5 V1 O4 90.0 . . ?
O5 V1 O4 90.0 3_665 . ?
O4 V1 O4 180.0 16_544 . ?
V1 O5 Cu1 127.76(11) . 2_655 ?
V1 O5 Cu1 127.76(11) . 17_554 ?
Cu1 O5 Cu1 104.5(2) 2_655 17_554 ?
C17 O3 Cu2 128.2(5) . . ?
C17 O3 Cu2 139.2(5) . 3_665 ?
Cu2 O3 Cu2 91.84(16) . 3_665 ?
Cu2 O4 Cu2 103.3(2) 3_665 . ?
Cu2 O4 Cu2 103.3(2) 3_665 2_655 ?
Cu2 O4 Cu2 103.3(2) . 2_655 ?
Cu2 O4 V1 115.13(17) 3_665 . ?
Cu2 O4 V1 115.13(17) . . ?
Cu2 O4 V1 115.13(17) 2_655 . ?
C9 O2 Cu1 109.7(3) . . ?
C9 O2 Cu2 106.0(3) . . ?
Cu1 O2 Cu2 135.4(2) . . ?
C1 O1 Cu1 126.5(5) . . ?
C11 N2 C10 118.7(5) . . ?
C11 N2 Cu2 127.5(5) . . ?
C10 N2 Cu2 113.3(4) . . ?
C7 N1 C8 122.1(6) . . ?
C7 N1 Cu1 124.4(6) . . ?
C8 N1 Cu1 113.3(4) . . ?
C16 C15 C14 121.6(8) . . ?
C1 C2 C3 120.1(10) . . ?
C13 C14 C15 118.7(7) . . ?
C14 C13 C12 122.5(8) . . ?
C15 C16 C17 121.6(8) . . ?
N2 C11 C12 125.6(6) . . ?
C13 C12 C17 119.6(7) . . ?
C13 C12 C11 118.0(7) . . ?
C17 C12 C11 122.4(6) . . ?
O3 C17 C16 119.5(7) . . ?
O3 C17 C12 124.4(7) . . ?
C16 C17 C12 116.1(6) . . ?
N2 C10 C9 107.4(5) . . ?
N1 C7 C6 126.7(7) . . ?
C7 C6 C5 118.0(9) . . ?
C7 C6 C1 123.2(7) . . ?
C5 C6 C1 118.7(9) . . ?
C4 C3 C2 122.0(10) . . ?
O1 C1 C2 119.0(8) . . ?
O1 C1 C6 122.8(7) . . ?
C2 C1 C6 118.2(7) . . ?
C4 C5 C6 121.6(13) . . ?
N1 C8 C9 108.5(6) . . ?
C5 C4 C3 119.3(11) . . ?
O2 C9 C8 112.7(5) . . ?
O2 C9 C10 108.5(5) . . ?
C8 C9 C10 114.9(5) . . ?
Cl1 C18 Cl1 102.76(10) 3_565 2_665 ?
Cl1 C18 Cl1 102.8(3) 3_565 . ?
Cl1 C18 Cl1 102.8(2) 2_665 . ?

_diffrn_measured_fraction_theta_max 0.955
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.955
_refine_diff_density_max         2.577
_refine_diff_density_min         -1.098
_refine_diff_density_rms         0.217