data_global
_journal_name_full               Org.Biomol.Chem.

_journal_coden_Cambridge         0177
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Ulrich Luening'
_publ_contact_author_email       LUENING@OC.UNI-KIEL.DE

_publ_section_title              
;
Organocatalysis by Bimacrocyclic NHCs:
Unexpected Formation of a Cyclic Hemiacetal Instead of a "gamma"-Butyrolactone
;
loop_
_publ_author_name
'Ulrich Luening'
C.Nather
'Ole Winkelmann'

# Attachment 'xray.cif'

data_luen25
_database_code_depnum_ccdc_archive 'CCDC 680462'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H53 Cl7 N2 O4'
_chemical_formula_weight         837.96
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
_cell_length_a                   26.471(3)
_cell_length_b                   12.5614(7)
_cell_length_c                   16.7632(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 128.674(9)
_cell_angle_gamma                90.00
_cell_volume                     4351.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    5299
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      23
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1760
_exptl_absorpt_coefficient_mu    0.494
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS-1'
_diffrn_measurement_method       'Phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9095
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.82
_diffrn_reflns_theta_max         25.03
_reflns_number_total             3828
_reflns_number_gt                2266
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'STOE IPDS-1 program package'
_computing_cell_refinement       'STOE IPDS-1 program package'
_computing_data_reduction        'STOE IPDS-1 program package'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP in SHELXTL-PC'
_computing_publication_material  'XCIF in SHELXTL-PC'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1066P)^2^+0.0104P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3828
_refine_ls_number_parameters     255
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.1870
_refine_ls_wR_factor_gt          0.1606
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.173
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.54506(16) 0.7494(2) 0.49454(19) 0.0712(9) Uani 1 1 d . . .
O2 O 0.38466(12) 0.5570(2) 0.20630(18) 0.0513(6) Uani 1 1 d . . .
N1 N 0.48820(13) 0.6881(2) 0.30216(19) 0.0374(6) Uani 1 1 d . . .
C1 C 0.46560(17) 0.6476(3) 0.3545(2) 0.0437(8) Uani 1 1 d . . .
C2 C 0.41330(17) 0.5787(3) 0.3057(3) 0.0477(9) Uani 1 1 d . . .
C3 C 0.3931(2) 0.5375(4) 0.3581(4) 0.0673(11) Uani 1 1 d . . .
H3 H 0.3583 0.4893 0.3262 0.081 Uiso 1 1 calc R . .
C4 C 0.4248(3) 0.5683(4) 0.4580(4) 0.0756(13) Uani 1 1 d . . .
H4 H 0.4113 0.5393 0.4938 0.091 Uiso 1 1 calc R . .
C5 C 0.4744(2) 0.6384(4) 0.5066(3) 0.0684(12) Uani 1 1 d . . .
H5 H 0.4942 0.6592 0.5742 0.082 Uiso 1 1 calc R . .
C6 C 0.4956(2) 0.6792(3) 0.4548(3) 0.0553(10) Uani 1 1 d . . .
C7 C 0.5751(3) 0.7888(5) 0.5968(3) 0.0920(17) Uani 1 1 d . . .
H7A H 0.5419 0.8143 0.6009 0.110 Uiso 1 1 calc R . .
H7B H 0.5992 0.7313 0.6467 0.110 Uiso 1 1 calc R . .
C8 C 0.6186(4) 0.8749(6) 0.6193(4) 0.120(2) Uani 1 1 d . . .
H8A H 0.6392 0.9001 0.6887 0.144 Uiso 1 1 calc R . .
H8B H 0.5927 0.9339 0.5726 0.144 Uiso 1 1 calc R . .
C9 C 0.6692(4) 0.8510(5) 0.6119(5) 0.111(2) Uani 1 1 d . . .
H9A H 0.6990 0.9116 0.6392 0.133 Uiso 1 1 calc R . .
H9B H 0.6494 0.8439 0.5395 0.133 Uiso 1 1 calc R . .
C10 C 0.7073(3) 0.7535(6) 0.6661(5) 0.108(2) Uani 1 1 d . . .
H10A H 0.6786 0.6917 0.6333 0.130 Uiso 1 1 calc R . .
H10B H 0.7229 0.7566 0.7366 0.130 Uiso 1 1 calc R . .
C11 C 0.7661(4) 0.7369(6) 0.6678(5) 0.124(3) Uani 1 1 d . . .
H11A H 0.7528 0.7551 0.6003 0.149 Uiso 1 1 calc R . .
H11B H 0.8002 0.7869 0.7171 0.149 Uiso 1 1 calc R . .
C12 C 0.7942(3) 0.6275(6) 0.6946(5) 0.111(2) Uani 1 1 d . . .
H12A H 0.8091 0.6100 0.7632 0.133 Uiso 1 1 calc R . .
H12B H 0.8320 0.6273 0.6967 0.133 Uiso 1 1 calc R . .
C13 C 0.7485(2) 0.5431(5) 0.6224(4) 0.0859(15) Uani 1 1 d . . .
H13A H 0.7111 0.5429 0.6216 0.103 Uiso 1 1 calc R . .
H13B H 0.7700 0.4740 0.6491 0.103 Uiso 1 1 calc R . .
C14 C 0.7239(2) 0.5531(4) 0.5138(3) 0.0760(14) Uani 1 1 d . . .
H14A H 0.6978 0.6180 0.4839 0.091 Uiso 1 1 calc R . .
H14B H 0.7610 0.5609 0.5145 0.091 Uiso 1 1 calc R . .
C15 C 0.6838(2) 0.4602(4) 0.4466(3) 0.0676(12) Uani 1 1 d . . .
H15A H 0.7097 0.3951 0.4768 0.081 Uiso 1 1 calc R . .
H15B H 0.6465 0.4526 0.4455 0.081 Uiso 1 1 calc R . .
C16 C 0.6600(2) 0.4697(4) 0.3402(3) 0.0653(11) Uani 1 1 d . . .
H16A H 0.6963 0.4828 0.3396 0.078 Uiso 1 1 calc R . .
H16B H 0.6384 0.4037 0.3025 0.078 Uiso 1 1 calc R . .
C17 C 0.5000 0.6304(3) 0.2500 0.0340(10) Uani 1 2 d S . .
H17 H 0.5000 0.5556 0.2500 0.041 Uiso 1 2 calc SR . .
C18 C 0.4854(2) 0.8021(3) 0.2768(3) 0.0539(10) Uani 1 1 d . . .
H18A H 0.5108 0.8461 0.3387 0.065 Uiso 1 1 calc R . .
H18B H 0.4407 0.8281 0.2317 0.065 Uiso 1 1 calc R . .
C19 C 0.8971(3) 0.6646(4) 1.0907(4) 0.106(2) Uani 1 1 d D . .
H19 H 0.9209 0.7300 1.1290 0.127 Uiso 1 1 calc R A 1
Cl1 Cl 0.5000 0.35635(9) 0.2500 0.0462(4) Uani 1 2 d S B 1
Cl2 Cl 0.8297(5) 0.6879(10) 0.9799(9) 0.199(6) Uani 0.381(8) 1 d PD C 1
Cl3 Cl 0.8945(5) 0.5693(8) 1.1652(6) 0.163(4) Uani 0.381(8) 1 d PD C 1
Cl4 Cl 0.9431(5) 0.5770(8) 1.0636(11) 0.188(6) Uani 0.381(8) 1 d PD C 1
Cl2' Cl 0.8347(3) 0.6916(4) 0.9597(3) 0.1096(16) Uani 0.619(8) 1 d PD C 2
Cl3' Cl 0.8553(3) 0.6610(5) 1.1442(2) 0.150(3) Uani 0.619(8) 1 d PD C 2
Cl4' Cl 0.9405(4) 0.5622(5) 1.1109(6) 0.227(6) Uani 0.619(8) 1 d PD C 2
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
O1 0.086(2) 0.082(2) 0.0374(13) -0.0139(13) 0.0344(14) -0.0106(17)
O2 0.0474(13) 0.0596(15) 0.0507(14) -0.0045(11) 0.0325(12) -0.0087(11)
N1 0.0451(15) 0.0365(14) 0.0341(13) 0.0003(11) 0.0265(12) 0.0023(11)
C1 0.052(2) 0.0484(19) 0.0428(17) 0.0041(15) 0.0354(16) 0.0093(16)
C2 0.048(2) 0.053(2) 0.0506(19) 0.0042(16) 0.0352(17) 0.0067(16)
C3 0.070(3) 0.082(3) 0.078(3) 0.011(2) 0.060(2) 0.003(2)
C4 0.087(3) 0.098(4) 0.077(3) 0.019(3) 0.068(3) 0.017(3)
C5 0.086(3) 0.090(3) 0.052(2) 0.010(2) 0.054(2) 0.021(3)
C6 0.064(2) 0.063(2) 0.0421(19) -0.0002(17) 0.0343(19) 0.0084(19)
C7 0.110(4) 0.105(4) 0.049(2) -0.030(3) 0.043(3) -0.011(3)
C8 0.151(6) 0.119(5) 0.070(3) -0.035(3) 0.060(4) -0.034(5)
C9 0.128(6) 0.098(4) 0.083(4) -0.027(3) 0.055(4) -0.047(4)
C10 0.101(4) 0.126(5) 0.095(4) -0.010(4) 0.061(4) -0.011(4)
C11 0.105(5) 0.147(6) 0.104(4) -0.028(4) 0.057(4) -0.068(5)
C12 0.059(3) 0.153(6) 0.089(4) 0.011(4) 0.031(3) 0.006(4)
C13 0.066(3) 0.117(4) 0.066(3) 0.013(3) 0.037(2) 0.011(3)
C14 0.052(2) 0.099(3) 0.062(3) 0.022(2) 0.028(2) 0.011(2)
C15 0.058(2) 0.070(3) 0.074(3) 0.022(2) 0.041(2) 0.016(2)
C16 0.058(2) 0.067(3) 0.077(3) 0.013(2) 0.046(2) 0.017(2)
C17 0.036(2) 0.033(2) 0.0297(19) 0.000 0.0194(18) 0.000
C18 0.076(3) 0.0348(18) 0.060(2) -0.0002(15) 0.047(2) 0.0017(17)
C19 0.118(5) 0.095(4) 0.083(3) -0.029(3) 0.052(4) -0.054(4)
Cl1 0.0551(7) 0.0410(6) 0.0394(6) 0.000 0.0279(5) 0.000
Cl2 0.116(6) 0.134(7) 0.228(11) 0.028(7) 0.049(7) 0.012(5)
Cl3 0.210(8) 0.143(7) 0.182(6) -0.014(5) 0.145(6) -0.064(6)
Cl4 0.187(9) 0.101(5) 0.291(16) -0.047(7) 0.158(11) -0.054(6)
Cl2' 0.148(4) 0.100(2) 0.0614(15) -0.0204(14) 0.056(2) -0.030(2)
Cl3' 0.179(4) 0.184(5) 0.099(2) -0.051(2) 0.093(2) -0.114(4)
Cl4' 0.234(8) 0.083(3) 0.160(5) -0.012(3) 0.023(4) 0.054(4)
_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
O1 C6 1.357(5) . ?
O1 C7 1.452(5) . ?
O2 C2 1.359(4) . ?
O2 C16 1.435(5) 2_655 ?
N1 C17 1.315(3) . ?
N1 C1 1.429(4) . ?
N1 C18 1.483(4) . ?
C1 C2 1.385(5) . ?
C1 C6 1.395(5) . ?
C2 C3 1.384(6) . ?
C3 C4 1.379(6) . ?
C3 H3 0.9400 . ?
C4 C5 1.351(7) . ?
C4 H4 0.9400 . ?
C5 C6 1.395(6) . ?
C5 H5 0.9400 . ?
C7 C8 1.447(9) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 C9 1.451(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 C10 1.481(9) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 C11 1.553(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 C12 1.491(10) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 C13 1.491(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 C14 1.509(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 C15 1.504(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 C16 1.481(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 O2 1.435(5) 2_655 ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 N1 1.315(3) 2_655 ?
C17 H17 0.9400 . ?
C18 C18 1.508(8) 2_655 ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C19 Cl2 1.605(10) . ?
C19 Cl4' 1.613(8) . ?
C19 Cl3 1.761(8) . ?
C19 Cl2' 1.770(6) . ?
C19 Cl3' 1.810(7) . ?
C19 Cl4 1.895(11) . ?
C19 H19 0.9900 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 O1 C7 116.8(4) . . ?
C2 O2 C16 117.3(3) . 2_655 ?
C17 N1 C1 125.2(3) . . ?
C17 N1 C18 109.4(3) . . ?
C1 N1 C18 123.7(3) . . ?
C2 C1 C6 119.8(3) . . ?
C2 C1 N1 120.5(3) . . ?
C6 C1 N1 119.7(3) . . ?
O2 C2 C3 124.2(4) . . ?
O2 C2 C1 115.8(3) . . ?
C3 C2 C1 120.0(4) . . ?
C4 C3 C2 118.8(4) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C5 C4 C3 122.7(4) . . ?
C5 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
C4 C5 C6 118.8(4) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
O1 C6 C1 115.2(4) . . ?
O1 C6 C5 125.0(4) . . ?
C1 C6 C5 119.8(4) . . ?
C8 C7 O1 108.8(5) . . ?
C8 C7 H7A 109.9 . . ?
O1 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
O1 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C7 C8 C9 116.7(6) . . ?
C7 C8 H8A 108.1 . . ?
C9 C8 H8A 108.1 . . ?
C7 C8 H8B 108.1 . . ?
C9 C8 H8B 108.1 . . ?
H8A C8 H8B 107.3 . . ?
C8 C9 C10 115.5(6) . . ?
C8 C9 H9A 108.4 . . ?
C10 C9 H9A 108.4 . . ?
C8 C9 H9B 108.4 . . ?
C10 C9 H9B 108.4 . . ?
H9A C9 H9B 107.5 . . ?
C9 C10 C11 114.4(7) . . ?
C9 C10 H10A 108.7 . . ?
C11 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
C11 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C12 C11 C10 115.8(6) . . ?
C12 C11 H11A 108.3 . . ?
C10 C11 H11A 108.3 . . ?
C12 C11 H11B 108.3 . . ?
C10 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
C11 C12 C13 114.3(5) . . ?
C11 C12 H12A 108.7 . . ?
C13 C12 H12A 108.7 . . ?
C11 C12 H12B 108.7 . . ?
C13 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C12 C13 C14 116.1(5) . . ?
C12 C13 H13A 108.3 . . ?
C14 C13 H13A 108.3 . . ?
C12 C13 H13B 108.3 . . ?
C14 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
C15 C14 C13 114.1(4) . . ?
C15 C14 H14A 108.7 . . ?
C13 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
C13 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C16 C15 C14 114.1(4) . . ?
C16 C15 H15A 108.7 . . ?
C14 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
C14 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
O2 C16 C15 107.5(3) 2_655 . ?
O2 C16 H16A 110.2 2_655 . ?
C15 C16 H16A 110.2 . . ?
O2 C16 H16B 110.2 2_655 . ?
C15 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
N1 C17 N1 113.1(4) 2_655 . ?
N1 C17 H17 123.4 2_655 . ?
N1 C17 H17 123.4 . . ?
N1 C18 C18 102.6(2) . 2_655 ?
N1 C18 H18A 111.2 . . ?
C18 C18 H18A 111.2 2_655 . ?
N1 C18 H18B 111.2 . . ?
C18 C18 H18B 111.2 2_655 . ?
H18A C18 H18B 109.2 . . ?
Cl2 C19 Cl4' 121.3(7) . . ?
Cl2 C19 Cl3 115.9(7) . . ?
Cl4' C19 Cl3 69.4(5) . . ?
Cl2 C19 Cl2' 13.7(7) . . ?
Cl4' C19 Cl2' 113.9(5) . . ?
Cl3 C19 Cl2' 126.2(4) . . ?
Cl2 C19 Cl3' 89.8(7) . . ?
Cl4' C19 Cl3' 116.9(5) . . ?
Cl3 C19 Cl3' 47.5(3) . . ?
Cl2' C19 Cl3' 103.5(4) . . ?
Cl2 C19 Cl4 104.2(6) . . ?
Cl4' C19 Cl4 26.8(5) . . ?
Cl3 C19 Cl4 95.2(5) . . ?
Cl2' C19 Cl4 93.2(6) . . ?
Cl3' C19 Cl4 142.0(5) . . ?
Cl2 C19 H19 113.2 . . ?
Cl4' C19 H19 116.5 . . ?
Cl3 C19 H19 113.2 . . ?
Cl2' C19 H19 111.5 . . ?
Cl3' C19 H19 92.1 . . ?
Cl4 C19 H19 113.2 . . ?
_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.046