#------------------------------------------------------------------------------
#$Date: 2015-07-16 04:57:32 +0300 (Thu, 16 Jul 2015) $
#$Revision: 152108 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/00/2020057.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2020057
loop_
_publ_author_name
'Wu, Xiang-Wen'
'Wu, Wan-Fu'
'Yin, Shi'
'Ma, Jian-Ping'
_publ_section_title
;
 Syntheses and structures of one CuI-containing coordination polymer and
 two macrocyclic supramolecular complexes based on flexible
 1,3,4-oxadiazole-containing ligands
;
_journal_coeditor_code           WQ3091
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615012929
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac
'[Cu2 (C26 H20 N6 O2 S2)2] (Cl O4)2 , 2C H2 Cl2 , C H4 O'
_chemical_formula_moiety
'C52 H40 Cu2 N12 O4 S4 2+, 2(Cl O4 -), 2C H2 Cl2, C H4 O'
_chemical_formula_sum            'C55 H48 Cl6 Cu2 N12 O13 S4'
_chemical_formula_weight         1553.07
_chemical_name_systematic
'Bis(μ-1,4-bis{[5-(quinolin-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}butane)dicopper(I) bis(perchlorate)--dichloromethane--methanol (1/2/1)'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                67.635(10)
_cell_angle_beta                 81.106(9)
_cell_angle_gamma                75.524(8)
_cell_formula_units_Z            1
_cell_length_a                   11.2499(11)
_cell_length_b                   11.5798(11)
_cell_length_c                   13.6976(15)
_cell_measurement_reflns_used    1468
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      21.5070
_cell_measurement_theta_min      3.6070
_cell_volume                     1594.3(3)
_computing_cell_refinement
;
(CrysAlis PRO; Agilent, 2013)
;
_computing_data_collection
;
(CrysAlis PRO; Agilent, 2013)
;
_computing_data_reduction
;
(CrysAlis PRO; Agilent, 2013)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 16.0793
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with an Eos detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_sigmaI/netI    0.1419
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11239
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  10
_diffrn_standards_number         12758
_exptl_absorpt_coefficient_mu    1.121
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             790
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.077
_refine_diff_density_min         -0.703
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         6039
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1627
_refine_ls_R_factor_gt           0.0855
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.1066P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1923
_refine_ls_wR_factor_ref         0.2513
_reflns_number_gt                3134
_reflns_number_total             6039
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wq3091sup1.cif
_cod_data_source_block           III
_cod_database_code               2020057
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.6280(7) 0.9767(7) 0.3469(6) 0.046(2) Uani d . 1 1 A 3
C C2 0.7198(9) 1.0121(7) 0.3798(6) 0.055(2) Uani d . 1 1 A 3
H H2 0.8005 0.9662 0.3797 0.067 Uiso calc R 1 1 A 3
C C3 0.6914(10) 1.1146(8) 0.4124(7) 0.071(3) Uani d . 1 1 A 3
H H3 0.7525 1.1358 0.4369 0.085 Uiso calc R 1 1 A 3
C C4 0.5705(13) 1.1881(9) 0.4093(9) 0.085(4) Uani d . 1 1 A 3
H H4 0.5534 1.2608 0.4270 0.101 Uiso calc R 1 1 A 3
C C5 0.4812(12) 1.1535(9) 0.3811(8) 0.085(4) Uani d . 1 1 A 3
H H5 0.4015 1.2012 0.3829 0.102 Uiso calc R 1 1 A 3
C C6 0.5013(9) 1.0467(8) 0.3481(6) 0.060(3) Uani d . 1 1 A 3
C C7 0.4109(9) 1.0082(9) 0.3152(8) 0.070(3) Uani d . 1 1 A 3
H H7 0.3298 1.0532 0.3142 0.084 Uiso calc R 1 1 A 3
C C8 0.4412(7) 0.9067(8) 0.2853(6) 0.056(2) Uani d . 1 1 A 3
H H8 0.3815 0.8793 0.2648 0.067 Uiso calc R 1 1 A 3
C C9 0.5670(6) 0.8410(7) 0.2856(6) 0.0399(18) Uani d . 1 1 A 3
C C10 0.6110(6) 0.7348(7) 0.2498(6) 0.0390(18) Uani d . 1 1 A 3
C C11 0.6185(7) 0.5859(7) 0.1938(6) 0.0434(19) Uani d . 1 1 A 3
C C12 0.7036(7) 0.3786(8) 0.1423(7) 0.053(2) Uani d . 1 1 A 3
H H12A 0.7646 0.4217 0.0936 0.063 Uiso calc R 1 1 A 3
H H12B 0.7356 0.3379 0.2119 0.063 Uiso calc R 1 1 A 3
C C13 0.6778(7) 0.2789(7) 0.1062(7) 0.050(2) Uani d . 1 1 A 3
H H13A 0.6395 0.3210 0.0393 0.060 Uiso calc R 1 1 A 3
H H13B 0.6208 0.2325 0.1577 0.060 Uiso calc R 1 1 A 3
C C14 0.7975(7) 0.1837(8) 0.0929(6) 0.048(2) Uani d . 1 1 . 3
H H14A 0.8521 0.2300 0.0383 0.057 Uiso calc R 1 1 . 3
H H14B 0.8385 0.1466 0.1586 0.057 Uiso calc R 1 1 . 3
C C15 1.2239(7) 0.9225(7) -0.0640(6) 0.048(2) Uani d . 1 1 . 3
H H15A 1.1458 0.9810 -0.0616 0.058 Uiso calc R 1 1 . 3
H H15B 1.2773 0.9696 -0.1193 0.058 Uiso calc R 1 1 . 3
C C16 1.1638(7) 0.8341(7) 0.1450(6) 0.0390(18) Uani d . 1 1 A 3
C C17 1.0725(6) 0.7642(6) 0.2957(6) 0.0378(18) Uani d . 1 1 A 3
C C18 1.0496(6) 0.7059(6) 0.4091(6) 0.0356(17) Uani d . 1 1 A 3
C C19 1.1391(6) 0.6756(6) 0.4811(6) 0.0356(17) Uani d . 1 1 A 3
H H19 1.2170 0.6931 0.4572 0.043 Uiso calc R 1 1 A 3
C C20 1.1096(6) 0.6205(6) 0.5860(6) 0.0385(18) Uani d . 1 1 A 3
H H20 1.1677 0.6000 0.6348 0.046 Uiso calc R 1 1 A 3
C C21 0.9922(7) 0.5946(6) 0.6210(6) 0.0377(18) Uani d . 1 1 A 3
C C22 0.9558(7) 0.5375(7) 0.7285(6) 0.045(2) Uani d . 1 1 A 3
H H22 1.0109 0.5161 0.7798 0.054 Uiso calc R 1 1 A 3
C C23 0.8416(7) 0.5134(7) 0.7579(6) 0.048(2) Uani d . 1 1 A 3
H H23 0.8192 0.4758 0.8294 0.058 Uiso calc R 1 1 A 3
C C24 0.7554(7) 0.5444(7) 0.6820(7) 0.050(2) Uani d . 1 1 A 3
H H24 0.6776 0.5260 0.7036 0.060 Uiso calc R 1 1 A 3
C C25 0.7871(6) 0.6020(7) 0.5758(7) 0.0413(19) Uani d . 1 1 A 3
H H25 0.7298 0.6243 0.5261 0.050 Uiso calc R 1 1 A 3
C C26 0.9061(6) 0.6273(6) 0.5424(6) 0.0372(18) Uani d . 1 1 A 3
C C27 0.1362(12) 0.2382(16) 0.039(3) 0.145(6) Uani d PDU 0.630(6) 1 B 1
H H27A 0.1196 0.2134 -0.0171 0.174 Uiso calc PR 0.630(6) 1 B 1
H H27B 0.1052 0.1808 0.1047 0.174 Uiso calc PR 0.630(6) 1 B 1
C C28 0.066(3) 0.116(3) 0.287(3) 0.123(13) Uani d P 0.50 1 C 4
H H28A -0.0200 0.1559 0.2868 0.185 Uiso calc PR 0.50 1 C 4
H H28B 0.0964 0.1202 0.2164 0.185 Uiso calc PR 0.50 1 C 4
H H28C 0.1106 0.1587 0.3114 0.185 Uiso calc PR 0.50 1 C 4
Cl Cl1 0.0450(4) 0.0756(7) 0.3597(5) 0.0512(13) Uani d PD 0.50 1 D 3
Cl Cl2 0.5000 0.5000 0.5000 0.0448(7) Uani d S 1 2 . 3
Cl Cl3 0.2924(6) 0.2066(7) 0.0425(5) 0.154(3) Uani d PDU 0.630(6) 1 B 1
Cl Cl4 0.0483(5) 0.3867(6) 0.0207(4) 0.114(2) Uani d PD 0.630(6) 1 . 1
C C27' 0.186(2) 0.234(4) 0.1104(15) 0.145(6) Uani d PD 0.370(6) 1 B 2
H H27C 0.1293 0.2915 0.1412 0.174 Uiso calc PR 0.370(6) 1 B 2
H H27D 0.1955 0.1485 0.1628 0.174 Uiso calc PR 0.370(6) 1 B 2
Cl Cl3' 0.3244(12) 0.2776(12) 0.0791(9) 0.161(4) Uani d PDU 0.370(6) 1 B 2
Cl Cl4' 0.1245(11) 0.2386(14) 0.0009(10) 0.136(4) Uani d PDU 0.370(6) 1 B 2
Cu Cu1 0.82680(7) 0.75212(8) 0.31192(7) 0.0409(3) Uani d . 1 1 A 3
N N1 0.7250(5) 0.6744(5) 0.2502(5) 0.0370(15) Uani d . 1 1 A 3
N N2 0.7308(5) 0.5751(6) 0.2122(5) 0.0434(16) Uani d . 1 1 A 3
N N3 0.6580(5) 0.8743(5) 0.3147(4) 0.0373(15) Uani d . 1 1 A 3
N N4 0.9354(5) 0.6829(5) 0.4375(5) 0.0320(14) Uani d . 1 1 A 3
N N5 0.9904(5) 0.8031(5) 0.2275(5) 0.0382(15) Uani d . 1 1 A 3
N N6 1.0508(5) 0.8484(6) 0.1277(5) 0.0421(15) Uani d . 1 1 A 3
O O2 0.5374(4) 0.6848(5) 0.2138(4) 0.0453(14) Uani d . 1 1 A 3
O O3 1.1857(4) 0.7785(4) 0.2503(4) 0.0393(12) Uani d . 1 1 A 3
O O4 0.1237(10) 0.1271(10) 0.3936(11) 0.067(4) Uani d P 0.50 1 D 3
O O5 -0.0137(12) -0.0094(13) 0.4502(11) 0.078(4) Uani d P 0.50 1 . 3
O O6 -0.0466(10) 0.1727(10) 0.2964(9) 0.054(3) Uani d P 0.50 1 D 3
O O7 0.1137(19) 0.003(2) 0.2983(19) 0.071(6) Uani d PD 0.50 1 D 3
O O8 0.5976(11) 0.4737(16) 0.4306(12) 0.100(6) Uani d P 0.50 1 . 3
O O9 0.547(2) 0.502(3) 0.5845(14) 0.158(9) Uani d P 0.50 1 . 3
O O10 0.4399(18) 0.4042(16) 0.5362(12) 0.103(6) Uani d P 0.50 1 . 3
O O11 0.4313(16) 0.6181(14) 0.4412(15) 0.122(7) Uani d P 0.50 1 . 3
O O1M 0.080(3) -0.006(3) 0.3509(19) 0.115(10) Uani d P 0.50 1 C 4
H H1M 0.0877 -0.0512 0.3152 0.172 Uiso d PR 0.50 1 C 4
S S1 0.56145(18) 0.4933(2) 0.14653(18) 0.0543(6) Uani d . 1 1 A 3
S S2 1.29163(18) 0.8690(2) 0.06107(17) 0.0533(6) Uani d . 1 1 A 3
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'
S S 0.1246 0.1234 '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_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N3 C1 C2 . . 119.2(7)
N3 C1 C6 . . 120.3(8)
C2 C1 C6 . . 120.5(8)
C3 C2 C1 . . 120.0(9)
C3 C2 H2 . . 120.0
C1 C2 H2 . . 120.0
C2 C3 C4 . . 120.8(10)
C2 C3 H3 . . 119.6
C4 C3 H3 . . 119.6
C5 C4 C3 . . 120.0(10)
C5 C4 H4 . . 120.0
C3 C4 H4 . . 120.0
C4 C5 C6 . . 123.2(11)
C4 C5 H5 . . 118.4
C6 C5 H5 . . 118.4
C7 C6 C5 . . 125.5(10)
C7 C6 C1 . . 119.1(8)
C5 C6 C1 . . 115.4(10)
C8 C7 C6 . . 120.0(8)
C8 C7 H7 . . 120.0
C6 C7 H7 . . 120.0
C7 C8 C9 . . 118.8(9)
C7 C8 H8 . . 120.6
C9 C8 H8 . . 120.6
N3 C9 C8 . . 124.0(7)
N3 C9 C10 . . 112.4(6)
C8 C9 C10 . . 123.5(7)
N1 C10 O2 . . 112.3(7)
N1 C10 C9 . . 123.9(6)
O2 C10 C9 . . 123.8(6)
N2 C11 O2 . . 114.2(7)
N2 C11 S1 . . 128.3(6)
O2 C11 S1 . . 117.6(5)
C13 C12 S1 . . 108.8(5)
C13 C12 H12A . . 109.9
S1 C12 H12A . . 109.9
C13 C12 H12B . . 109.9
S1 C12 H12B . . 109.9
H12A C12 H12B . . 108.3
C12 C13 C14 . . 111.3(6)
C12 C13 H13A . . 109.4
C14 C13 H13A . . 109.4
C12 C13 H13B . . 109.4
C14 C13 H13B . . 109.4
H13A C13 H13B . . 108.0
C15 C14 C13 2_765 . 113.5(6)
C15 C14 H14A 2_765 . 108.9
C13 C14 H14A . . 108.9
C15 C14 H14B 2_765 . 108.9
C13 C14 H14B . . 108.9
H14A C14 H14B . . 107.7
C14 C15 S2 2_765 . 114.2(5)
C14 C15 H15A 2_765 . 108.7
S2 C15 H15A . . 108.7
C14 C15 H15B 2_765 . 108.7
S2 C15 H15B . . 108.7
H15A C15 H15B . . 107.6
N6 C16 O3 . . 113.0(6)
N6 C16 S2 . . 132.2(6)
O3 C16 S2 . . 114.7(5)
N5 C17 O3 . . 112.9(7)
N5 C17 C18 . . 124.8(7)
O3 C17 C18 . . 122.3(6)
N4 C18 C19 . . 124.0(7)
N4 C18 C17 . . 113.2(6)
C19 C18 C17 . . 122.8(7)
C20 C19 C18 . . 118.7(7)
C20 C19 H19 . . 120.6
C18 C19 H19 . . 120.6
C19 C20 C21 . . 120.2(6)
C19 C20 H20 . . 119.9
C21 C20 H20 . . 119.9
C20 C21 C22 . . 123.1(7)
C20 C21 C26 . . 117.8(7)
C22 C21 C26 . . 119.2(7)
C23 C22 C21 . . 120.7(7)
C23 C22 H22 . . 119.7
C21 C22 H22 . . 119.7
C22 C23 C24 . . 121.2(8)
C22 C23 H23 . . 119.4
C24 C23 H23 . . 119.4
C25 C24 C23 . . 119.9(7)
C25 C24 H24 . . 120.1
C23 C24 H24 . . 120.1
C24 C25 C26 . . 120.3(7)
C24 C25 H25 . . 119.9
C26 C25 H25 . . 119.9
N4 C26 C25 . . 119.2(6)
N4 C26 C21 . . 122.1(6)
C25 C26 C21 . . 118.8(7)
Cl4 C27 Cl3 . . 122.0(11)
Cl4 C27 H27A . . 106.8
Cl3 C27 H27A . . 106.8
Cl4 C27 H27B . . 106.8
Cl3 C27 H27B . . 106.8
H27A C27 H27B . . 106.7
O1M C28 H28A . . 109.5
O1M C28 H28B . . 109.5
H28A C28 H28B . . 109.5
O1M C28 H28C . . 109.5
H28A C28 H28C . . 109.5
H28B C28 H28C . . 109.5
O4 Cl1 O7 . . 109.9(11)
O4 Cl1 O6 . . 111.8(7)
O7 Cl1 O6 . . 108.1(14)
O4 Cl1 O5 . . 109.8(9)
O7 Cl1 O5 . . 107.8(13)
O6 Cl1 O5 . . 109.5(7)
O4 Cl1 H1M . . 126.3
O7 Cl1 H1M . . 23.2
O6 Cl1 H1M . . 110.1
O5 Cl1 H1M . . 85.7
O10 Cl2 O10 . 2_666 180.000(3)
O10 Cl2 O9 . . 106.7(10)
O10 Cl2 O9 2_666 . 73.3(10)
O10 Cl2 O9 . 2_666 73.3(10)
O10 Cl2 O9 2_666 2_666 106.7(10)
O9 Cl2 O9 . 2_666 180.000(4)
O10 Cl2 O8 . 2_666 71.1(10)
O10 Cl2 O8 2_666 2_666 108.9(10)
O9 Cl2 O8 . 2_666 71.9(12)
O9 Cl2 O8 2_666 2_666 108.1(12)
O10 Cl2 O8 . . 108.9(10)
O10 Cl2 O8 2_666 . 71.1(10)
O9 Cl2 O8 . . 108.1(12)
O9 Cl2 O8 2_666 . 71.9(12)
O8 Cl2 O8 2_666 . 180.000(3)
O10 Cl2 O11 . . 115.1(9)
O10 Cl2 O11 2_666 . 64.9(9)
O9 Cl2 O11 . . 113.3(13)
O9 Cl2 O11 2_666 . 66.7(13)
O8 Cl2 O11 2_666 . 75.4(8)
O8 Cl2 O11 . . 104.6(8)
O10 Cl2 O11 . 2_666 64.9(9)
O10 Cl2 O11 2_666 2_666 115.1(9)
O9 Cl2 O11 . 2_666 66.7(13)
O9 Cl2 O11 2_666 2_666 113.3(13)
O8 Cl2 O11 2_666 2_666 104.6(8)
O8 Cl2 O11 . 2_666 75.4(8)
O11 Cl2 O11 . 2_666 180.0(16)
C27 Cl4 Cl4 . 2_565 170.7(9)
Cl3' C27' Cl4' . . 111.7(12)
Cl3' C27' H27C . . 109.3
Cl4' C27' H27C . . 109.3
Cl3' C27' H27D . . 109.3
Cl4' C27' H27D . . 109.3
H27C C27' H27D . . 107.9
N4 Cu1 N1 . . 134.8(2)
N4 Cu1 N3 . . 120.6(2)
N1 Cu1 N3 . . 81.0(2)
N4 Cu1 N5 . . 81.9(2)
N1 Cu1 N5 . . 118.6(2)
N3 Cu1 N5 . . 126.6(2)
C10 N1 N2 . . 107.0(5)
C10 N1 Cu1 . . 109.2(5)
N2 N1 Cu1 . . 143.7(4)
C11 N2 N1 . . 104.4(6)
C9 N3 C1 . . 117.7(6)
C9 N3 Cu1 . . 113.3(5)
C1 N3 Cu1 . . 128.9(5)
C18 N4 C26 . . 117.3(6)
C18 N4 Cu1 . . 112.8(5)
C26 N4 Cu1 . . 129.7(4)
C17 N5 N6 . . 106.6(6)
C17 N5 Cu1 . . 107.0(5)
N6 N5 Cu1 . . 145.8(4)
C16 N6 N5 . . 105.5(6)
C10 O2 C11 . . 102.1(5)
C17 O3 C16 . . 101.9(5)
Cl1 O5 O5 . 2_556 107.5(13)
Cl1 O7 H1M . . 103.9
Cl2 O8 O10 . 2_666 52.9(8)
Cl2 O8 O9 . 2_666 53.0(7)
O10 O8 O9 2_666 2_666 84.9(11)
Cl2 O8 O11 . 2_666 52.4(6)
O10 O8 O11 2_666 2_666 88.9(11)
O9 O8 O11 2_666 2_666 87.6(11)
Cl2 O9 O11 . 2_666 58.0(9)
Cl2 O9 O10 . 2_666 52.9(8)
O11 O9 O10 2_666 2_666 95.3(13)
Cl2 O9 O8 . 2_666 55.2(9)
O11 O9 O8 2_666 2_666 89.8(12)
O10 O9 O8 2_666 2_666 87.2(13)
Cl2 O10 O11 . 2_666 59.4(8)
Cl2 O10 O8 . 2_666 56.0(7)
O11 O10 O8 2_666 2_666 92.3(11)
Cl2 O10 O9 . 2_666 53.8(7)
O11 O10 O9 2_666 2_666 96.5(14)
O8 O10 O9 2_666 2_666 88.2(12)
Cl2 O11 O10 . 2_666 55.6(8)
Cl2 O11 O9 . 2_666 55.3(9)
O10 O11 O9 2_666 2_666 92.8(13)
Cl2 O11 O8 . 2_666 52.2(6)
O10 O11 O8 2_666 2_666 88.5(12)
O9 O11 O8 2_666 2_666 87.2(12)
C28 O1M H1M . . 109.0
C11 S1 C12 . . 97.6(4)
C16 S2 C15 . . 99.0(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 N3 . 1.367(9)
C1 C2 . 1.391(11)
C1 C6 . 1.454(11)
C2 C3 . 1.370(11)
C2 H2 . 0.9300
C3 C4 . 1.410(14)
C3 H3 . 0.9300
C4 C5 . 1.325(15)
C4 H4 . 0.9300
C5 C6 . 1.428(14)
C5 H5 . 0.9300
C6 C7 . 1.398(13)
C7 C8 . 1.338(13)
C7 H7 . 0.9300
C8 C9 . 1.429(9)
C8 H8 . 0.9300
C9 N3 . 1.340(9)
C9 C10 . 1.441(10)
C10 N1 . 1.297(8)
C10 O2 . 1.359(8)
C11 N2 . 1.293(8)
C11 O2 . 1.363(9)
C11 S1 . 1.727(8)
C12 C13 . 1.520(11)
C12 S1 . 1.814(8)
C12 H12A . 0.9700
C12 H12B . 0.9700
C13 C14 . 1.548(11)
C13 H13A . 0.9700
C13 H13B . 0.9700
C14 C15 2_765 1.509(10)
C14 H14A . 0.9700
C14 H14B . 0.9700
C15 C14 2_765 1.509(10)
C15 S2 . 1.806(7)
C15 H15A . 0.9700
C15 H15B . 0.9700
C16 N6 . 1.287(8)
C16 O3 . 1.371(8)
C16 S2 . 1.726(8)
C17 N5 . 1.291(8)
C17 O3 . 1.348(8)
C17 C18 . 1.449(10)
C18 N4 . 1.345(8)
C18 C19 . 1.406(9)
C19 C20 . 1.358(10)
C19 H19 . 0.9300
C20 C21 . 1.399(9)
C20 H20 . 0.9300
C21 C22 . 1.408(10)
C21 C26 . 1.439(10)
C22 C23 . 1.350(10)
C22 H22 . 0.9300
C23 C24 . 1.416(10)
C23 H23 . 0.9300
C24 C25 . 1.381(11)
C24 H24 . 0.9300
C25 C26 . 1.412(10)
C25 H25 . 0.9300
C26 N4 . 1.357(9)
C27 Cl4 . 1.703(10)
C27 Cl3 . 1.708(10)
C27 H27A . 0.9700
C27 H27B . 0.9700
C28 O1M . 1.33(4)
C28 H28A . 0.9600
C28 H28B . 0.9600
C28 H28C . 0.9600
Cl1 O4 . 1.399(12)
Cl1 O7 . 1.421(9)
Cl1 O6 . 1.426(12)
Cl1 O5 . 1.444(16)
Cl1 H1M . 1.7303
Cl2 O10 . 1.336(13)
Cl2 O10 2_666 1.336(13)
Cl2 O9 . 1.352(15)
Cl2 O9 2_666 1.352(15)
Cl2 O8 2_666 1.390(13)
Cl2 O8 . 1.390(13)
Cl2 O11 . 1.394(12)
Cl2 O11 2_666 1.394(13)
Cl4 Cl4 2_565 2.453(14)
C27' Cl3' . 1.699(10)
C27' Cl4' . 1.724(10)
C27' H27C . 0.9700
C27' H27D . 0.9700
Cu1 N4 . 2.051(5)
Cu1 N1 . 2.057(6)
Cu1 N3 . 2.070(5)
Cu1 N5 . 2.106(6)
N1 N2 . 1.416(8)
N5 N6 . 1.398(8)
O5 O5 2_556 1.55(3)
O7 H1M . 0.7036
O8 O10 2_666 1.59(2)
O8 O9 2_666 1.61(2)
O8 O11 2_666 1.70(2)
O9 O11 2_666 1.51(3)
O9 O10 2_666 1.61(2)
O9 O8 2_666 1.61(2)
O10 O11 2_666 1.47(2)
O10 O8 2_666 1.59(2)
O10 O9 2_666 1.61(2)
O11 O10 2_666 1.47(2)
O11 O9 2_666 1.51(3)
O11 O8 2_666 1.70(2)
O1M H1M . 0.8200
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
N3 C1 C2 C3 . . -180.0(7)
C6 C1 C2 C3 . . -0.8(12)
C1 C2 C3 C4 . . -2.4(13)
C2 C3 C4 C5 . . 4.4(15)
C3 C4 C5 C6 . . -3.0(17)
C4 C5 C6 C7 . . -178.4(11)
C4 C5 C6 C1 . . -0.1(14)
N3 C1 C6 C7 . . -0.3(11)
C2 C1 C6 C7 . . -179.5(8)
N3 C1 C6 C5 . . -178.8(7)
C2 C1 C6 C5 . . 2.0(11)
C5 C6 C7 C8 . . 179.6(8)
C1 C6 C7 C8 . . 1.3(13)
C6 C7 C8 C9 . . -1.3(13)
C7 C8 C9 N3 . . 0.4(12)
C7 C8 C9 C10 . . -176.7(8)
N3 C9 C10 N1 . . 2.9(10)
C8 C9 C10 N1 . . -179.7(7)
N3 C9 C10 O2 . . -178.5(6)
C8 C9 C10 O2 . . -1.1(11)
S1 C12 C13 C14 . . 175.8(5)
C12 C13 C14 C15 . 2_765 176.2(6)
N5 C17 C18 N4 . . 6.7(10)
O3 C17 C18 N4 . . -170.6(6)
N5 C17 C18 C19 . . -174.0(7)
O3 C17 C18 C19 . . 8.7(10)
N4 C18 C19 C20 . . -0.4(10)
C17 C18 C19 C20 . . -179.7(6)
C18 C19 C20 C21 . . 0.1(10)
C19 C20 C21 C22 . . 179.9(6)
C19 C20 C21 C26 . . 0.5(10)
C20 C21 C22 C23 . . -179.4(7)
C26 C21 C22 C23 . . 0.0(10)
C21 C22 C23 C24 . . 0.2(11)
C22 C23 C24 C25 . . -1.0(11)
C23 C24 C25 C26 . . 1.6(11)
C24 C25 C26 N4 . . 179.4(6)
C24 C25 C26 C21 . . -1.4(10)
C20 C21 C26 N4 . . -0.8(10)
C22 C21 C26 N4 . . 179.8(6)
C20 C21 C26 C25 . . 180.0(6)
C22 C21 C26 C25 . . 0.6(9)
Cl3 C27 Cl4 Cl4 . 2_565 28(9)
O2 C10 N1 N2 . . -0.2(8)
C9 C10 N1 N2 . . 178.5(7)
O2 C10 N1 Cu1 . . -177.5(5)
C9 C10 N1 Cu1 . . 1.2(9)
N4 Cu1 N1 C10 . . 121.5(5)
N3 Cu1 N1 C10 . . -3.1(5)
N5 Cu1 N1 C10 . . -130.0(5)
N4 Cu1 N1 N2 . . -54.1(9)
N3 Cu1 N1 N2 . . -178.8(8)
N5 Cu1 N1 N2 . . 54.3(8)
O2 C11 N2 N1 . . 1.2(8)
S1 C11 N2 N1 . . -179.7(6)
C10 N1 N2 C11 . . -0.6(8)
Cu1 N1 N2 C11 . . 175.1(6)
C8 C9 N3 C1 . . 0.5(11)
C10 C9 N3 C1 . . 177.9(6)
C8 C9 N3 Cu1 . . 177.2(6)
C10 C9 N3 Cu1 . . -5.4(8)
C2 C1 N3 C9 . . 178.7(7)
C6 C1 N3 C9 . . -0.5(10)
C2 C1 N3 Cu1 . . 2.6(10)
C6 C1 N3 Cu1 . . -176.6(5)
N4 Cu1 N3 C9 . . -132.5(5)
N1 Cu1 N3 C9 . . 4.9(5)
N5 Cu1 N3 C9 . . 124.0(5)
N4 Cu1 N3 C1 . . 43.7(7)
N1 Cu1 N3 C1 . . -178.9(6)
N5 Cu1 N3 C1 . . -59.8(7)
C19 C18 N4 C26 . . 0.1(9)
C17 C18 N4 C26 . . 179.4(6)
C19 C18 N4 Cu1 . . 175.7(5)
C17 C18 N4 Cu1 . . -5.0(7)
C25 C26 N4 C18 . . 179.7(6)
C21 C26 N4 C18 . . 0.5(9)
C25 C26 N4 Cu1 . . 5.0(9)
C21 C26 N4 Cu1 . . -174.2(5)
N1 Cu1 N4 C18 . . 125.1(5)
N3 Cu1 N4 C18 . . -125.5(4)
N5 Cu1 N4 C18 . . 2.4(4)
N1 Cu1 N4 C26 . . -60.0(7)
N3 Cu1 N4 C26 . . 49.4(6)
N5 Cu1 N4 C26 . . 177.3(6)
O3 C17 N5 N6 . . -0.4(8)
C18 C17 N5 N6 . . -177.9(6)
O3 C17 N5 Cu1 . . 173.2(4)
C18 C17 N5 Cu1 . . -4.3(8)
N4 Cu1 N5 C17 . . 0.9(5)
N1 Cu1 N5 C17 . . -136.3(5)
N3 Cu1 N5 C17 . . 123.2(5)
N4 Cu1 N5 N6 . . 169.9(8)
N1 Cu1 N5 N6 . . 32.7(8)
N3 Cu1 N5 N6 . . -67.8(9)
O3 C16 N6 N5 . . 1.7(8)
S2 C16 N6 N5 . . -179.6(6)
C17 N5 N6 C16 . . -0.8(7)
Cu1 N5 N6 C16 . . -169.8(6)
N1 C10 O2 C11 . . 0.9(8)
C9 C10 O2 C11 . . -177.8(7)
N2 C11 O2 C10 . . -1.3(8)
S1 C11 O2 C10 . . 179.5(5)
N5 C17 O3 C16 . . 1.3(7)
C18 C17 O3 C16 . . 178.9(6)
N6 C16 O3 C17 . . -1.9(8)
S2 C16 O3 C17 . . 179.2(5)
O4 Cl1 O5 O5 . 2_556 10.8(15)
O7 Cl1 O5 O5 . 2_556 130.4(16)
O6 Cl1 O5 O5 . 2_556 -112.2(12)
O10 Cl2 O8 O10 . 2_666 180.000(2)
O9 Cl2 O8 O10 . 2_666 -64.5(12)
O9 Cl2 O8 O10 2_666 2_666 115.5(12)
O8 Cl2 O8 O10 2_666 2_666 16E1(10)
O11 Cl2 O8 O10 . 2_666 56.5(11)
O11 Cl2 O8 O10 2_666 2_666 -123.5(11)
O10 Cl2 O8 O9 . 2_666 64.5(12)
O10 Cl2 O8 O9 2_666 2_666 -115.5(12)
O9 Cl2 O8 O9 . 2_666 180.000(2)
O8 Cl2 O8 O9 2_666 2_666 4E1(10)
O11 Cl2 O8 O9 . 2_666 -59.0(13)
O11 Cl2 O8 O9 2_666 2_666 121.0(13)
O10 Cl2 O8 O11 . 2_666 -56.5(11)
O10 Cl2 O8 O11 2_666 2_666 123.5(11)
O9 Cl2 O8 O11 . 2_666 59.0(13)
O9 Cl2 O8 O11 2_666 2_666 -121.0(13)
O8 Cl2 O8 O11 2_666 2_666 -8E1(10)
O11 Cl2 O8 O11 . 2_666 180.000(4)
O10 Cl2 O9 O11 . 2_666 52.4(13)
O10 Cl2 O9 O11 2_666 2_666 -127.6(13)
O9 Cl2 O9 O11 2_666 2_666 -4E1(10)
O8 Cl2 O9 O11 2_666 2_666 115.4(11)
O8 Cl2 O9 O11 . 2_666 -64.6(11)
O11 Cl2 O9 O11 . 2_666 180.000(4)
O10 Cl2 O9 O10 . 2_666 180.000(3)
O9 Cl2 O9 O10 2_666 2_666 9E1(10)
O8 Cl2 O9 O10 2_666 2_666 -117.0(12)
O8 Cl2 O9 O10 . 2_666 63.0(12)
O11 Cl2 O9 O10 . 2_666 -52.4(13)
O11 Cl2 O9 O10 2_666 2_666 127.6(13)
O10 Cl2 O9 O8 . 2_666 -63.0(12)
O10 Cl2 O9 O8 2_666 2_666 117.0(12)
O9 Cl2 O9 O8 2_666 2_666 -15E1(10)
O8 Cl2 O9 O8 . 2_666 180.000(2)
O11 Cl2 O9 O8 . 2_666 64.6(11)
O11 Cl2 O9 O8 2_666 2_666 -115.4(11)
O10 Cl2 O10 O11 2_666 2_666 9E1(10)
O9 Cl2 O10 O11 . 2_666 -53.5(15)
O9 Cl2 O10 O11 2_666 2_666 126.5(15)
O8 Cl2 O10 O11 2_666 2_666 -117.0(12)
O8 Cl2 O10 O11 . 2_666 63.0(12)
O11 Cl2 O10 O11 . 2_666 180.000(2)
O10 Cl2 O10 O8 2_666 2_666 -16E1(10)
O9 Cl2 O10 O8 . 2_666 63.5(14)
O9 Cl2 O10 O8 2_666 2_666 -116.5(14)
O8 Cl2 O10 O8 . 2_666 180.000(2)
O11 Cl2 O10 O8 . 2_666 -63.0(12)
O11 Cl2 O10 O8 2_666 2_666 117.0(12)
O10 Cl2 O10 O9 2_666 2_666 -4E1(10)
O9 Cl2 O10 O9 . 2_666 180.000(4)
O8 Cl2 O10 O9 2_666 2_666 116.5(14)
O8 Cl2 O10 O9 . 2_666 -63.5(14)
O11 Cl2 O10 O9 . 2_666 53.5(15)
O11 Cl2 O10 O9 2_666 2_666 -126.5(15)
O10 Cl2 O11 O10 . 2_666 180.000(2)
O9 Cl2 O11 O10 . 2_666 56.9(14)
O9 Cl2 O11 O10 2_666 2_666 -123.1(14)
O8 Cl2 O11 O10 2_666 2_666 119.4(13)
O8 Cl2 O11 O10 . 2_666 -60.6(13)
O11 Cl2 O11 O10 2_666 2_666 -5E1(10)
O10 Cl2 O11 O9 . 2_666 -56.9(14)
O10 Cl2 O11 O9 2_666 2_666 123.1(14)
O9 Cl2 O11 O9 . 2_666 180.000(5)
O8 Cl2 O11 O9 2_666 2_666 -117.5(13)
O8 Cl2 O11 O9 . 2_666 62.5(13)
O11 Cl2 O11 O9 2_666 2_666 8E1(10)
O10 Cl2 O11 O8 . 2_666 60.6(13)
O10 Cl2 O11 O8 2_666 2_666 -119.4(13)
O9 Cl2 O11 O8 . 2_666 -62.5(13)
O9 Cl2 O11 O8 2_666 2_666 117.5(13)
O8 Cl2 O11 O8 . 2_666 180.000(5)
O11 Cl2 O11 O8 2_666 2_666 -17E1(10)
N2 C11 S1 C12 . . 3.7(8)
O2 C11 S1 C12 . . -177.2(6)
C13 C12 S1 C11 . . 177.7(6)
N6 C16 S2 C15 . . -4.3(8)
O3 C16 S2 C15 . . 174.4(5)
C14 C15 S2 C16 2_765 . -75.4(6)
loop_
_shelx_res_file
;
TITL exp_306 in C2/c #15
CELL 0.71073 16.40832 17.63939 21.66043 90 94.4765 90
ZERR 4 0.0009 0.00207 0.00131 0 0.0059 0
LATT 7
SYMM -X,+Y,0.5-Z
SFAC C  H  Cu F  N  O  S  Cl
UNIT 212.8 153.6 8 24 48 40 24 9.6
L.S. 4
ACTA
BOND $H
FMAP 2
PLAN 20
shel 999 0.80
htab 2
exyz Cl1 Cl1'
eadp Cl1 Cl1'
exyz c27 c27'
eadp c27 c27'
conf
FREE Cl2  Cl2'
WGHT    0.078500   19.968000
FVAR       1.04749
C1    1   -0.031508    0.623772    0.644145    11.00000    0.02440    0.02366 =
         0.03771    0.00194    0.00708   -0.00231
C2    1   -0.041607    0.702707    0.646018    11.00000    0.03605    0.02609 =
         0.04295    0.00556    0.01239   -0.00122
AFIX  43
H2    2   -0.017114    0.733277    0.617775    11.00000   -1.20000
AFIX   0
C3    1   -0.087323    0.734828    0.689212    11.00000    0.04025    0.03012 =
         0.04999    0.00266    0.01382    0.00246
AFIX  43
H3    2   -0.093439    0.787219    0.690189    11.00000   -1.20000
AFIX   0
C4    1   -0.125199    0.689728    0.732160    11.00000    0.03645    0.04095 =
         0.03985   -0.00094    0.01357    0.00369
AFIX  43
H4    2   -0.156071    0.712560    0.761224    11.00000   -1.20000
AFIX   0
C5    1   -0.117052    0.612283    0.731612    11.00000    0.03343    0.03705 =
         0.03773    0.00350    0.01100   -0.00542
AFIX  43
H5    2   -0.142554    0.582937    0.760128    11.00000   -1.20000
AFIX   0
C6    1   -0.069685    0.576831    0.687518    11.00000    0.02513    0.03209 =
         0.03562    0.00467    0.00732   -0.00470
C7    1   -0.058314    0.497616    0.685318    11.00000    0.02981    0.03057 =
         0.03821    0.01054    0.00651   -0.00693
AFIX  43
H7    2   -0.083858    0.466039    0.712268    11.00000   -1.20000
AFIX   0
C8    1   -0.009419    0.467731    0.643220    11.00000    0.02881    0.02170 =
         0.04243    0.00608    0.00647   -0.00383
AFIX  43
H8    2   -0.000045    0.415795    0.641658    11.00000   -1.20000
AFIX   0
C9    1    0.026660    0.517713    0.602007    11.00000    0.02507    0.02048 =
         0.03661    0.00398    0.00609   -0.00411
C10   1    0.079414    0.492191    0.555909    11.00000    0.02682    0.01760 =
         0.03906    0.00264    0.00480   -0.00075
C11   1    0.151889    0.422864    0.502280    11.00000    0.03617    0.01951 =
         0.03473    0.00063    0.00799   -0.00009
C12   1    0.250436    0.370897    0.417012    11.00000    0.04308    0.02750 =
         0.03969    0.00238    0.01266    0.00327
AFIX  23
H12A  2    0.214685    0.393295    0.384178    11.00000   -1.20000
H12B  2    0.290468    0.408413    0.431951    11.00000   -1.20000
AFIX   0
C13   1    0.292404    0.300850    0.393815    11.00000    0.04162    0.02764 =
         0.04472   -0.00062    0.00759    0.00062
AFIX  23
H13A  2    0.324922    0.277877    0.428177    11.00000   -1.20000
H13B  2    0.250990    0.264453    0.379174    11.00000   -1.20000
AFIX   0
C14   1    0.346892    0.316798    0.342377    11.00000    0.05027    0.03629 =
         0.04124    0.00133    0.00787    0.00879
AFIX  23
H14A  2    0.314274    0.340421    0.308378    11.00000   -1.20000
H14B  2    0.366720    0.268889    0.327456    11.00000   -1.20000
AFIX   0
C15   1    0.487685    0.317792    0.416227    11.00000    0.03860    0.02939 =
         0.04400    0.00735    0.01643    0.00433
C16   1    0.581930    0.290674    0.485725    11.00000    0.03884    0.01916 =
         0.04214    0.00581    0.01968    0.00061
C17   1    0.653683    0.294515    0.529485    11.00000    0.03954    0.02080 =
         0.03627    0.00035    0.02027   -0.00052
C18   1    0.702978    0.359536    0.538710    11.00000    0.05106    0.02030 =
         0.04229    0.00246    0.02140   -0.00443
AFIX  43
H18   2    0.690656    0.404106    0.517017    11.00000   -1.20000
AFIX   0
C19   1    0.769573    0.354912    0.580644    11.00000    0.05390    0.02427 =
         0.04184   -0.00605    0.02224   -0.01413
AFIX  43
H19   2    0.803199    0.396902    0.588042    11.00000   -1.20000
AFIX   0
C20   1    0.787267    0.286696    0.612606    11.00000    0.04067    0.02886 =
         0.03510   -0.00449    0.02089   -0.00616
C21   1    0.855829    0.277524    0.656262    11.00000    0.04510    0.03756 =
         0.04039   -0.00793    0.01752   -0.01623
AFIX  43
H21   2    0.890247    0.318469    0.665779    11.00000   -1.20000
AFIX   0
C22   1    0.871719    0.209258    0.684382    11.00000    0.04197    0.04719 =
         0.03626   -0.00436    0.00988   -0.00452
AFIX  43
H22   2    0.917261    0.203897    0.712401    11.00000   -1.20000
AFIX   0
C23   1    0.819195    0.146400    0.671142    11.00000    0.04441    0.03261 =
         0.04162   -0.00028    0.01665   -0.00352
AFIX  43
H23   2    0.830782    0.099970    0.690191    11.00000   -1.20000
AFIX   0
C24   1    0.751779    0.153875    0.630569    11.00000    0.03667    0.02363 =
         0.03845   -0.00100    0.01420   -0.00686
AFIX  43
H24   2    0.717025    0.112753    0.622757    11.00000   -1.20000
AFIX   0
C25   1    0.734389    0.223734    0.600309    11.00000    0.03697    0.02422 =
         0.03323   -0.00255    0.02054   -0.00311
C26   1    0.204293    0.068395    0.241900    11.00000    0.04879    0.03531 =
         0.05232    0.00503    0.01278    0.00929
CU1   3    0.080100    0.646549    0.535519    11.00000    0.03554    0.01680 =
         0.04588    0.00600    0.01467   -0.00227
F2    4    0.137527    0.033857    0.259025    11.00000    0.05250    0.06334 =
         0.06493    0.01202   -0.00050   -0.01212
F3    4    0.236645    0.025531    0.199652    11.00000    0.08122    0.05952 =
         0.05093   -0.01343    0.00415    0.02216
F1    4    0.179746    0.133725    0.214218    11.00000    0.06237    0.04710 =
         0.05873    0.01209    0.00934    0.01498
N1    5    0.015963    0.592581    0.601457    11.00000    0.02431    0.02150 =
         0.03639    0.00260    0.00676   -0.00233
N2    5    0.112717    0.536964    0.517130    11.00000    0.02734    0.01832 =
         0.03895    0.00168    0.01101   -0.00047
N3    5    0.160974    0.491202    0.481355    11.00000    0.03647    0.01942 =
         0.03670    0.00141    0.01281    0.00265
N5    5    0.537628    0.230458    0.476249    11.00000    0.03247    0.02242 =
         0.03972    0.00571    0.01526    0.00220
N4    5    0.474512    0.247786    0.430426    11.00000    0.03509    0.02526 =
         0.04762    0.00812    0.01274    0.00086
N6    5    0.667157    0.228841    0.558787    11.00000    0.03396    0.01964 =
         0.03699   -0.00009    0.01908   -0.00265
O1    6    0.100838    0.418596    0.549189    11.00000    0.03723    0.01687 =
         0.03916    0.00423    0.01155   -0.00294
O2    6    0.554654    0.349281    0.448873    11.00000    0.04422    0.02111 =
         0.04639    0.00635    0.01471    0.00039
O4    6    0.344144    0.123991    0.281941    11.00000    0.05084    0.03691 =
         0.06336    0.00713    0.01715   -0.00188
O5    6    0.295768    0.011698    0.332114    11.00000    0.05695    0.02677 =
         0.05037    0.00373    0.00513    0.00231
O3    6    0.231196    0.133360    0.347592    11.00000    0.05659    0.04174 =
         0.06049   -0.01016    0.01564    0.00870
S3    7    0.191733    0.337896    0.479791    11.00000    0.05459    0.02062 =
         0.04336    0.00387    0.01764    0.00697
S2    7    0.434294    0.377307    0.363568    11.00000    0.04631    0.03258 =
         0.05517    0.01696    0.01579    0.00613
S1    7    0.277566    0.086691    0.308681    11.00000    0.04323    0.02340 =
         0.04711    0.00021    0.01213    0.00310
PART 1
C27   1    0.421643    0.448094    0.592795    10.40000    0.04570    0.02663 =
         0.09148    0.01078    0.01729   -0.00910
AFIX  23
H27A  2    0.376569    0.418302    0.606196    10.40000   -1.20000
H27B  2    0.416506    0.498833    0.609315    10.40000   -1.20000
AFIX   0
CL1   8    0.515368    0.407727    0.626103    10.40000    0.05722    0.04753 =
         0.07411    0.01598   -0.00522   -0.00470
CL2   8    0.412093    0.453238    0.516786    10.40000    0.05469    0.05961 =
         0.03286   -0.00986   -0.00120    0.01775
PART 2
C27'  1    0.421643    0.448094    0.592795    10.20000    0.04570    0.02663 =
         0.09148    0.01078    0.01729   -0.00910
AFIX  23
H27C  2    0.381699    0.456120    0.622879    10.20000   -1.20000
H27D  2    0.429853    0.494380    0.569909    10.20000   -1.20000
AFIX   0
CL1'  8    0.515368    0.407727    0.626103    10.20000    0.05722    0.04753 =
         0.07411    0.01598   -0.00522   -0.00470
CL2'  8    0.398923    0.370051    0.544794    10.20000    0.05844    0.07823 =
         0.06615    0.01547    0.00098   -0.02029
PART 0
HKLF 4
REM  exp_306 in C2/c #15
REM R1 =  0.0554 for   4855 Fo > 4sig(Fo)  and  0.0767 for all   6389 data
REM    433 parameters refined using      0 restraints
END
WGHT      0.0785     19.9608
REM Highest difference peak  1.121,  deepest hole -0.430,  1-sigma level  0.102
Q1    1   0.3637  0.4831  0.5659  11.00000  0.05    1.12
Q2    1   0.3599  0.4110  0.5601  11.00000  0.05    1.10
Q3    1   1.0000  0.3114  0.7500  10.50000  0.05    0.83
Q4    1   0.5029  0.3598  0.5760  11.00000  0.05    0.80
Q5    1   0.4156  0.4166  0.5311  11.00000  0.05    0.61
Q6    1   0.1186  0.6610  0.5714  11.00000  0.05    0.61
Q7    1   0.4188  0.3857  0.5769  11.00000  0.05    0.59
Q8    1   0.4834  0.4422  0.6449  11.00000  0.05    0.57
Q9    1   0.4353  0.4658  0.5197  11.00000  0.05    0.55
Q10   1   0.1120  0.6407  0.5120  11.00000  0.05    0.52
Q11   1   0.4616  0.4365  0.5891  11.00000  0.05    0.49
Q12   1   0.1843  0.3433  0.4400  11.00000  0.05    0.44
Q13   1   0.0251  0.6413  0.5070  11.00000  0.05    0.42
Q14   1   0.2415  0.0736  0.2740  11.00000  0.05    0.41
Q15   1   0.6963  0.2341  0.5912  11.00000  0.05    0.39
Q16   1   0.3749  0.3576  0.3461  11.00000  0.05    0.38
Q17   1   0.5444  0.3856  0.6414  11.00000  0.05    0.37
Q18   1   0.1634  0.3872  0.4815  11.00000  0.05    0.35
Q19   1   0.2382  0.0677  0.3414  11.00000  0.05    0.35
Q20   1   0.0626  0.5859  0.6278  11.00000  0.05    0.33
TITL CF solution in P-1
CELL 0.71073 11.15542 11.509 13.67217 68.5503 81.6028 76.0894
ZERR 1 0.00077 0.00093 0.00111 0.0075 0.0063 0.0064
LATT 1
SFAC C  H  Cu N  O  S  B  F  Cl
UNIT 54.5 47 2 12 5 4 2 8 3
L.S. 4
ACTA
BOND $H
FMAP 2
PLAN 25
eadp c27' c27
shel 999 0.80
sadi 0.01 f1 b1 F2 b1 f3 b1 f4 B1
dfix 1.70 0.01 Cl1 c27 cl2 c27 Cl1' C27' cl2' c27'
isor 0.005 Cl1 C27 cl2 B1
conf
htab 2
FREE Cl2  Cl1
WGHT    0.099700    1.984800
FVAR       3.82098
PART 3
B1    7    0.952150    0.423865    0.141875    10.50000    0.03843    0.04020 =
         0.04128   -0.01277    0.00093   -0.00694
PART 0
B2    7    0.500000    1.000000    1.000000    10.50000    0.02516    0.03484 =
         0.03981   -0.01874    0.00078   -0.00208
C1    1   -0.094138    1.128837    1.041127    11.00000    0.03200    0.02402 =
         0.03401   -0.01712   -0.00177    0.00052
C2    1   -0.212781    1.101137    1.072708    11.00000    0.03056    0.03231 =
         0.04329   -0.01802   -0.00040    0.00362
AFIX  43
H2    2   -0.269744    1.121449    1.022677    11.00000   -1.20000
AFIX   0
C3    1   -0.244307    1.044392    1.176884    11.00000    0.03833    0.04211 =
         0.04914   -0.02026    0.00689   -0.00284
AFIX  43
H3    2   -0.322821    1.025894    1.197173    11.00000   -1.20000
AFIX   0
C4    1   -0.159915    1.013387    1.254168    11.00000    0.04987    0.04093 =
         0.03574   -0.01180    0.00151    0.00300
AFIX  43
H4    2   -0.183728    0.975818    1.324795    11.00000   -1.20000
AFIX   0
C5    1   -0.043426    1.037931    1.226452    11.00000    0.04378    0.03655 =
         0.03480   -0.01289   -0.00842    0.00332
AFIX  43
H5    2    0.011781    1.016667    1.278045    11.00000   -1.20000
AFIX   0
C6    1   -0.006813    1.095778    1.119100    11.00000    0.03693    0.02778 =
         0.03573   -0.01696   -0.00596    0.00458
C7    1    0.112301    1.121390    1.085270    11.00000    0.03287    0.03689 =
         0.03811   -0.01541   -0.01163    0.00181
AFIX  43
H7    2    0.170718    1.100575    1.134214    11.00000   -1.20000
AFIX   0
C8    1    0.142302    1.177034    0.980159    11.00000    0.02637    0.03484 =
         0.04306   -0.01905   -0.00880   -0.00166
AFIX  43
H8    2    0.220555    1.195022    0.956517    11.00000   -1.20000
AFIX   0
C9    1    0.051697    1.205919    0.909589    11.00000    0.02986    0.02936 =
         0.03246   -0.01625   -0.00339   -0.00142
C10   1    0.072877    1.265122    0.796245    11.00000    0.02526    0.02797 =
         0.03565   -0.01566   -0.00162   -0.00228
C11   1    0.164472    1.335722    0.646829    11.00000    0.03639    0.04100 =
         0.03243   -0.01138   -0.00675   -0.00740
C12   1    0.223088    1.426453    0.438005    11.00000    0.04152    0.06054 =
         0.03738   -0.01189   -0.00309   -0.01390
AFIX  23
H12A  2    0.143222    1.481881    0.441814    11.00000   -1.20000
H12B  2    0.274964    1.476006    0.383216    11.00000   -1.20000
AFIX   0
C13   1    0.205487    1.317581    0.407700    11.00000    0.03818    0.06370 =
         0.03716   -0.01943   -0.00924   -0.00741
AFIX  23
H13A  2    0.163923    1.352834    0.342458    11.00000   -1.20000
H13B  2    0.151994    1.269317    0.461733    11.00000   -1.20000
AFIX   0
C14   1    0.326328    1.226712    0.393466    11.00000    0.04461    0.05840 =
         0.04136   -0.01847   -0.00229   -0.01554
AFIX  23
H14A  2    0.381423    1.274080    0.340570    11.00000   -1.20000
H14B  2    0.366938    1.187585    0.459216    11.00000   -1.20000
AFIX   0
C15   1    0.299647    1.123182    0.359433    11.00000    0.04260    0.06219 =
         0.04693   -0.02556   -0.00685   -0.01331
AFIX  23
H15A  2    0.263422    1.161474    0.291673    11.00000   -1.20000
H15B  2    0.241496    1.078160    0.410446    11.00000   -1.20000
AFIX   0
C16   1    0.386531    0.917561    0.302870    11.00000    0.03533    0.04418 =
         0.02988   -0.00976   -0.00529   -0.01262
C17   1    0.391984    0.769215    0.245709    11.00000    0.02961    0.04288 =
         0.02661   -0.00796   -0.00801   -0.00952
C18   1    0.435623    0.659233    0.210986    11.00000    0.02821    0.04077 =
         0.02671   -0.00906   -0.00122    0.00185
C19   1    0.559823    0.597318    0.207682    11.00000    0.02510    0.06662 =
         0.04473   -0.01601   -0.00714    0.00340
AFIX  43
H19   2    0.621088    0.626762    0.225755    11.00000   -1.20000
AFIX   0
C20   1    0.588591    0.494177    0.177751    11.00000    0.03779    0.06314 =
         0.05025   -0.01344   -0.00570    0.01971
AFIX  43
H20   2    0.670193    0.450218    0.176683    11.00000   -1.20000
AFIX   0
C21   1    0.494280    0.452636    0.147843    11.00000    0.05223    0.04012 =
         0.03612   -0.00686    0.00588    0.01026
C22   1    0.370678    0.523222    0.149420    11.00000    0.04282    0.02777 =
         0.03072   -0.00606    0.00379   -0.00055
C23   1    0.273853    0.487143    0.118625    11.00000    0.05754    0.03959 =
         0.05111   -0.02362    0.00754   -0.00960
AFIX  43
H23   2    0.193113    0.533284    0.119499    11.00000   -1.20000
AFIX   0
C24   1    0.301315    0.382186    0.087234    11.00000    0.08666    0.04100 =
         0.05548   -0.02603    0.01971   -0.02218
AFIX  43
H24   2    0.238435    0.358389    0.065736    11.00000   -1.20000
AFIX   0
C25   1    0.421546    0.311102    0.087122    11.00000    0.11710    0.02940 =
         0.05049   -0.01823    0.01287   -0.00052
AFIX  43
H25   2    0.437214    0.239404    0.067325    11.00000   -1.20000
AFIX   0
C26   1    0.515706    0.344713    0.115323    11.00000    0.07930    0.03837 =
         0.04517   -0.00987    0.00669    0.02087
AFIX  43
H26   2    0.595507    0.296785    0.113478    11.00000   -1.20000
PART 1
AFIX   0
C27   1    0.860352    0.251193    0.485159    10.50000    0.05981    0.07897 =
         0.05853   -0.02250   -0.00977   -0.02998
AFIX  23
H27A  2    0.896686    0.321099    0.436482    10.50000   -1.20000
H27B  2    0.861365    0.253327    0.555300    10.50000   -1.20000
PART 4
AFIX   0
C28   1    0.939626    0.381106    0.197266    10.50000    0.07165    0.06785 =
         0.08722   -0.00878    0.01040   -0.00278
AFIX  33
H28A  2    0.936806    0.359526    0.272242    10.50000   -1.50000
H28B  2    1.020595    0.346886    0.172623    10.50000   -1.50000
H28C  2    0.879267    0.345854    0.179993    10.50000   -1.50000
PART 2
AFIX   0
C27'  1    0.807018    0.268389    0.393749    10.25000    0.05981    0.07897 =
         0.05853   -0.02250   -0.00977   -0.02998
AFIX  23
H27C  2    0.792594    0.355955    0.345806    10.25000   -1.20000
H27D  2    0.864637    0.217847    0.357160    10.25000   -1.20000
PART 1
AFIX   0
CL1   9    0.954271    0.112166    0.480118    10.50000    0.08321    0.12897 =
         0.04974   -0.02836    0.00727   -0.05495
CL2   9    0.707813    0.280447    0.457118    10.50000    0.10402    0.10892 =
         0.07772    0.02310   -0.02184   -0.04614
PART 2
CL1'  9    0.670175    0.217612    0.418558    10.25000    0.04410    0.05736 =
         0.03901    0.00000   -0.00823   -0.03273
CL2'  9    0.877802    0.262184    0.499540    10.25000    0.04042    0.08925 =
         0.03119   -0.02563   -0.00323   -0.03272
PART 0
CU1   3    0.173364    0.747434    0.188367    11.00000    0.02532    0.03938 =
         0.04157   -0.01877   -0.00821   -0.00067
PART 3
F1    8    0.884728    0.500298    0.197408    10.50000    0.09373    0.07880 =
         0.15717   -0.08388    0.01330   -0.01880
F2    8    1.009952    0.500008    0.052652    10.50000    0.06481    0.10954 =
         0.06799    0.01149   -0.00949   -0.02192
F3    8    1.038986    0.330421    0.206484    10.50000    0.04948    0.06496 =
         0.04629   -0.01622   -0.01066   -0.01851
F4    8    0.873400    0.367395    0.113700    10.50000    0.04587    0.05636 =
         0.09920   -0.05062   -0.02386    0.00997
PART 0
F5    8    0.538145    1.016368    1.082622    10.50000    0.15377    0.10254 =
         0.07176   -0.03901   -0.02178   -0.06133
F6    8    0.445074    0.900346    1.032670    10.50000    0.08043    0.06670 =
         0.05587   -0.00347   -0.00585   -0.04584
F7    8    0.602896    0.979296    0.932353    10.50000    0.03428    0.07669 =
         0.05990   -0.00201    0.00507    0.01347
F8    8    0.426728    1.111372    0.939137    10.50000    0.05156    0.06347 =
         0.07685    0.00295    0.01376    0.01729
N1    4   -0.009907    1.303751    0.728813    11.00000    0.02973    0.03331 =
         0.03423   -0.01238   -0.00432   -0.00225
N2    4    0.049963    1.350623    0.628865    11.00000    0.03586    0.04286 =
         0.03208   -0.01032   -0.00166   -0.00800
N3    4   -0.062909    1.183973    0.936093    11.00000    0.02677    0.02360 =
         0.03173   -0.01420   -0.00528   -0.00008
N4    4    0.342439    0.626125    0.183067    11.00000    0.02593    0.02981 =
         0.02919   -0.00686   -0.00208   -0.00038
N5    4    0.278755    0.828059    0.245954    11.00000    0.02817    0.02999 =
         0.03545   -0.01363   -0.00785   -0.00122
N6    4    0.273424    0.927787    0.284197    11.00000    0.03584    0.04014 =
         0.03524   -0.01617   -0.00788   -0.00734
O1    5    0.187498    1.281113    0.750931    11.00000    0.02698    0.04072 =
         0.03324   -0.01407   -0.00166   -0.00708
O2    5    0.468331    0.819060    0.281463    11.00000    0.02926    0.04699 =
         0.03837   -0.01327   -0.00762   -0.00807
PART 4
O3    5    0.914995    0.507170    0.151493    10.50000    0.15047    0.03642 =
         0.11029   -0.02763   -0.04603   -0.00290
AFIX   3
H3A   2    0.886469    0.526465    0.094365    10.50000   -1.50000
PART 0
AFIX   0
S1    6    0.292806    1.374159    0.562893    11.00000    0.03819    0.06495 =
         0.03715   -0.01891    0.00018   -0.01757
S2    6    0.445224    1.012015    0.350224    11.00000    0.04001    0.05527 =
         0.04551   -0.02103   -0.00754   -0.01601
HKLF 4
REM  CF solution in P-1
REM R1 =  0.0669 for   4665 Fo > 4sig(Fo)  and  0.0934 for all   6460 data
REM    487 parameters refined using     34 restraints
END
WGHT      0.0997      1.9846
REM Highest difference peak  1.427,  deepest hole -0.478,  1-sigma level  0.110
Q1    1   0.5952  0.3571  0.4846  11.00000  0.05    1.43
Q2    1   0.7400  0.2077  0.4181  11.00000  0.05    0.96
Q3    1   0.2582  1.3184  0.5302  11.00000  0.05    0.83
Q4    1   0.6342  0.2781  0.4245  11.00000  0.05    0.80
Q5    1   0.8952  0.1782  0.4712  11.00000  0.05    0.79
Q6    1   0.2177  0.7979  0.1349  11.00000  0.05    0.74
Q7    1   0.6573  0.1981  0.3929  11.00000  0.05    0.73
Q8    1   0.2086  0.7991  0.2208  11.00000  0.05    0.65
Q9    1   0.8099  0.3070  0.4882  11.00000  0.05    0.60
Q10   1   0.7314  0.2942  0.4528  11.00000  0.05    0.59
Q11   1   0.9699  0.0613  0.4887  11.00000  0.05    0.55
Q12   1   0.5106  0.9465  0.3769  11.00000  0.05    0.49
Q13   1   0.9895  0.4282  0.0375  11.00000  0.05    0.41
Q14   1   0.5415  0.9406  0.9529  11.00000  0.05    0.40
Q15   1   0.3639  0.5688  0.1750  11.00000  0.05    0.40
Q16   1   0.9061  0.2771  0.5042  11.00000  0.05    0.40
Q17   1   0.2997  0.4467  0.1149  11.00000  0.05    0.40
Q18   1   0.4443  0.3347  0.1252  11.00000  0.05    0.38
Q19   1   0.2348  1.4697  0.5380  11.00000  0.05    0.37
Q20   1   0.3657  1.0866  0.3501  11.00000  0.05    0.36
Q21   1   0.4183  0.9486  0.3335  11.00000  0.05    0.36
Q22   1   0.3219  0.4971  0.1523  11.00000  0.05    0.36
Q23   1  -0.0587  1.2785  0.7666  11.00000  0.05    0.35
Q24   1   0.0055  1.3651  0.5763  11.00000  0.05    0.35
Q25   1   0.1377  0.6980  0.1539  11.00000  0.05    0.34
TITL exp_560 in P-1
CELL 0.71073  11.2499  11.5798  13.6976  67.635  81.106  75.524
ZERR   1.00   0.0011   0.0011   0.0015   0.010   0.009   0.008
LATT 1
SFAC C  H  N  O  S  Cl Cu
UNIT 55 48 12 13 4 6 2
L.S. 4
ACTA
BOND $H
FMAP 2
PLAN 20
dfix 1.42 0.01 O7 cl1
simu 0.005 0.005 C27 Cl3 Cl4 CL3' CL4'
dfix 1.70 0.01 Cl3 c27 cl4 c27 cl3' c27' cl4'  C27'
shel 999 0.82
conf
EADP C27' c27
htab 2
WGHT  0.106400  0.000000
FVAR  0.237920  0.629850
PART 3
MOLE 1
C1     1   0.627966  0.976740  0.346945 11.000000  0.059900  0.026860 =
           0.035220 -0.002140 -0.003470  0.003000
C2     1   0.719811  1.012089  0.379841 11.000000  0.085520  0.032610 =
           0.047530 -0.019390  0.005570 -0.008900
AFIX 43
H2     2   0.800484  0.966229  0.379737 11.000000 -1.200000
AFIX 0
C3     1   0.691351  1.114556  0.412414 11.000000  0.117760  0.042300 =
           0.054100 -0.021890  0.009740 -0.021850
AFIX 43
H3     2   0.752493  1.135849  0.436860 11.000000 -1.200000
AFIX 0
C4     1   0.570457  1.188054  0.409290 11.000000  0.145610  0.024420 =
           0.064010 -0.014020  0.006410  0.005380
AFIX 43
H4     2   0.553367  1.260760  0.427012 11.000000 -1.200000
AFIX 0
C5     1   0.481182  1.153530  0.381099 11.000000  0.121050  0.044650 =
           0.053390 -0.010240  0.016530  0.021630
AFIX 43
H5     2   0.401508  1.201197  0.382915 11.000000 -1.200000
AFIX 0
C6     1   0.501267  1.046727  0.348060 11.000000  0.077120  0.037620 =
           0.036510 -0.007350  0.007000  0.021550
C7     1   0.410949  1.008201  0.315235 11.000000  0.052740  0.058930 =
           0.068390 -0.009680 -0.010210  0.022730
AFIX 43
H7     2   0.329827  1.053155  0.314179 11.000000 -1.200000
AFIX 0
C8     1   0.441234  0.906666  0.285345 11.000000  0.026630  0.064450 =
           0.052250 -0.008070 -0.009240  0.015060
AFIX 43
H8     2   0.381488  0.879267  0.264783 11.000000 -1.200000
AFIX 0
C9     1   0.567027  0.841033  0.285566 11.000000  0.038210  0.038570 =
           0.034370 -0.011540 -0.003660  0.005090
C10    1   0.611039  0.734815  0.249781 11.000000  0.033390  0.045510 =
           0.035280 -0.008720 -0.010600 -0.007510
C11    1   0.618495  0.585889  0.193796 11.000000  0.038050  0.046370 =
           0.045890 -0.014250 -0.007920 -0.009410
C12    1   0.703608  0.378634  0.142288 11.000000  0.048080  0.063320 =
           0.054620 -0.028410 -0.008570 -0.011670
AFIX 23
H12A   2   0.764568  0.421727  0.093560 11.000000 -1.200000
H12B   2   0.735638  0.337926  0.211917 11.000000 -1.200000
AFIX 0
C13    1   0.677819  0.278854  0.106167 11.000000  0.045050  0.054610 =
           0.048700 -0.010310 -0.006540 -0.016350
AFIX 23
H13A   2   0.639465  0.321008  0.039259 11.000000 -1.200000
H13B   2   0.620845  0.232505  0.157698 11.000000 -1.200000
AFIX 0
C14    1   0.797548  0.183678  0.092934 11.000000  0.039760  0.062360 =
           0.039230 -0.013860 -0.009480 -0.010170
AFIX 23
H14A   2   0.852077  0.230022  0.038338 11.000000 -1.200000
H14B   2   0.838506  0.146642  0.158592 11.000000 -1.200000
AFIX 0
C15    1   1.223874  0.922542 -0.064038 11.000000  0.056230  0.049470 =
           0.038030 -0.012210 -0.009850 -0.010530
AFIX 23
H15A   2   1.145822  0.980959 -0.061599 11.000000 -1.200000
H15B   2   1.277346  0.969583 -0.119306 11.000000 -1.200000
AFIX 0
C16    1   1.163802  0.834112  0.144987 11.000000  0.042590  0.039990 =
           0.036120 -0.017740 -0.009900 -0.000390
C17    1   1.072520  0.764177  0.295678 11.000000  0.035560  0.031020 =
           0.049570 -0.020010 -0.006240 -0.000900
C18    1   1.049583  0.705899  0.409101 11.000000  0.032080  0.030370 =
           0.047140 -0.020120 -0.010470  0.003260
C19    1   1.139102  0.675648  0.481066 11.000000  0.025490  0.034830 =
           0.046920 -0.018350 -0.004690  0.000280
AFIX 43
H19    2   1.217001  0.693052  0.457249 11.000000 -1.200000
AFIX 0
C20    1   1.109648  0.620520  0.586041 11.000000  0.034100  0.041070 =
           0.043870 -0.021930 -0.010630  0.001370
AFIX 43
H20    2   1.167675  0.599955  0.634796 11.000000 -1.200000
AFIX 0
C21    1   0.992238  0.594590  0.621019 11.000000  0.046850  0.024170 =
           0.042360 -0.016140 -0.006050  0.000560
C22    1   0.955759  0.537452  0.728547 11.000000  0.042730  0.039300 =
           0.050520 -0.019180 -0.012020  0.004630
AFIX 43
H22    2   1.010873  0.516055  0.779842 11.000000 -1.200000
AFIX 0
C23    1   0.841636  0.513421  0.757929 11.000000  0.048380  0.043270 =
           0.044640 -0.016810 -0.006650  0.007890
AFIX 43
H23    2   0.819199  0.475836  0.829357 11.000000 -1.200000
AFIX 0
C24    1   0.755406  0.544394  0.681975 11.000000  0.039350  0.046740 =
           0.064000 -0.027300  0.006200 -0.001440
AFIX 43
H24    2   0.677584  0.525955  0.703566 11.000000 -1.200000
AFIX 0
C25    1   0.787078  0.602019  0.575805 11.000000  0.033500  0.034260 =
           0.053640 -0.019540 -0.008660  0.006880
AFIX 43
H25    2   0.729754  0.624250  0.526110 11.000000 -1.200000
AFIX 0
C26    1   0.906147  0.627326  0.542388 11.000000  0.033460  0.025700 =
           0.051660 -0.017310 -0.005170  0.001950
PART 1
MOLE 2
C27    1   0.136191  0.238158  0.038778 21.000000  0.134170  0.203910 =
           0.109240 -0.049340 -0.017150 -0.062580
AFIX 23
H27A   2   0.119592  0.213436 -0.017124 21.000000 -1.200000
H27B   2   0.105193  0.180762  0.104724 21.000000 -1.200000
PART 4
AFIX 0
C28    1   0.065717  0.115686  0.286870 10.500000  0.073670  0.131440 =
           0.136380 -0.029570  0.000520 -0.005480
AFIX 33
H28A   2  -0.019964  0.155921  0.286784 10.500000 -1.500000
H28B   2   0.096436  0.120249  0.216381 10.500000 -1.500000
H28C   2   0.110618  0.158720  0.311369 10.500000 -1.500000
PART 3
AFIX 0
MOLE 0
Cl1    6   0.044980  0.075584  0.359694 10.500000  0.048470  0.046810 =
           0.072760 -0.035550 -0.006300 -0.011030
MOLE 1
Cl2    6   0.500000  0.500000  0.500000 10.500000  0.036450  0.043400 =
           0.060080 -0.026030  0.000390 -0.008370
PART 1
MOLE 2
Cl3    6   0.292428  0.206597  0.042498 21.000000  0.175060  0.158170 =
           0.109910  0.038810 -0.068900 -0.106410
Cl4    6   0.048318  0.386713  0.020745 21.000000  0.130590  0.169200 =
           0.069710 -0.051520  0.026070 -0.083210
PART 2
C27'   1   0.185820  0.234240  0.110375 -21.000000  0.134170  0.203910 =
           0.109240 -0.049340 -0.017150 -0.062580
AFIX 23
H27C   2   0.129343  0.291465  0.141221 -21.000000 -1.200000
H27D   2   0.195536  0.148511  0.162828 -21.000000 -1.200000
AFIX 0
Cl3'   6   0.324427  0.277595  0.079069 -21.000000  0.185600  0.157900 =
           0.116620  0.031440 -0.057850 -0.095580
Cl4'   6   0.124498  0.238582  0.000919 -21.000000  0.129100  0.196980 =
           0.103700 -0.055730 -0.017810 -0.065230
PART 3
MOLE 1
Cu1    7   0.826803  0.752124  0.311920 11.000000  0.029730  0.043200 =
           0.051650 -0.020810 -0.012190  0.000980
N1     3   0.724986  0.674398  0.250239 11.000000  0.030120  0.033990 =
           0.048220 -0.017000 -0.013600  0.001300
N2     3   0.730807  0.575092  0.212212 11.000000  0.037250  0.048810 =
           0.051230 -0.028030 -0.009810 -0.001050
N3     3   0.658020  0.874256  0.314734 11.000000  0.039200  0.031670 =
           0.034810 -0.008990 -0.005430  0.000530
N4     3   0.935428  0.682922  0.437527 11.000000  0.026660  0.025670 =
           0.042630 -0.015350 -0.006580  0.003940
N5     3   0.990368  0.803071  0.227546 11.000000  0.038830  0.033410 =
           0.040420 -0.008990 -0.005920 -0.008830
N6     3   1.050828  0.848445  0.127651 11.000000  0.039040  0.047350 =
           0.040790 -0.017760 -0.002900 -0.007320
O2     4   0.537443  0.684802  0.213796 11.000000  0.029580  0.046850 =
           0.059800 -0.015350 -0.020180 -0.004230
O3     4   1.185694  0.778499  0.250325 11.000000  0.032030  0.041210 =
           0.044740 -0.014330 -0.004980 -0.008100
MOLE 0
O4     4   0.123694  0.127099  0.393587 10.500000  0.053330  0.045250 =
           0.113960 -0.042100 -0.033950  0.009290
O5     4  -0.013714 -0.009443  0.450204 10.500000  0.065250  0.080440 =
           0.083060 -0.021760 -0.022260 -0.005470
O6     4  -0.046629  0.172714  0.296375 10.500000  0.053730  0.051030 =
           0.056020 -0.013610 -0.025610 -0.004290
O7     4   0.113655  0.003189  0.298296 10.500000  0.081180  0.066560 =
           0.092010 -0.059840  0.008470 -0.021310
MOLE 1
O8     4   0.597619  0.473722  0.430612 10.500000  0.038420  0.109200 =
           0.091560 -0.003150  0.017040  0.025260
MOLE 0
O9     4   0.546797  0.501666  0.584508 10.500000  0.257770  0.217990 =
           0.078220 -0.068230 -0.007360 -0.169230
MOLE 1
O10    4   0.439947  0.404194  0.536210 10.500000  0.145230  0.096230 =
           0.076490  0.013070 -0.046140 -0.088180
MOLE 3
O11    4   0.431342  0.618135  0.441156 10.500000  0.087030  0.066640 =
           0.125480  0.012710  0.032620  0.034230
PART 4
MOLE 2
O1M    4   0.079699 -0.006366  0.350900 10.500000  0.209210  0.071210 =
           0.079090 -0.036700 -0.016930 -0.036070
AFIX 3
H1M    2   0.087696 -0.051160  0.315199 10.500000 -1.500000
PART 3
AFIX 0
MOLE 1
S1     5   0.561449  0.493295  0.146530 11.000000  0.043300  0.064550 =
           0.064900 -0.027430 -0.017960 -0.013220
S2     5   1.291634  0.868999  0.061074 11.000000  0.046010  0.072470 =
           0.047320 -0.022520 -0.002420 -0.021480
PART 0
Q1     1   0.401600  0.137300  0.017200 11.000000  0.050000      0.67
Q2     1   0.800100  0.714700  0.396700 11.000000  0.050000      0.67
Q3     1   0.844200  0.783300  0.225200 11.000000  0.050000      0.56
Q4     1   0.601700  0.554400  0.056100 11.000000  0.050000      0.49
Q5     1   1.262800  0.829200  0.153100 11.000000  0.050000      0.44
Q6     1   0.512700  0.742700  0.061500 11.000000  0.050000      0.43
Q7     1   1.217600  0.838700  0.026900 11.000000  0.050000      0.43
Q8     1   0.522100  0.536500  0.416600 11.000000  0.050000      0.43
Q9     1   0.550100  0.555600  0.402700 11.000000  0.050000      0.42
Q10    1   1.276200  0.775300  0.040600 11.000000  0.050000      0.41
Q11    1   0.140000  0.329100  0.066200 11.000000  0.050000      0.41
Q12    1   1.301800  0.884800 -0.030000 11.000000  0.050000      0.41
Q13    1   0.336700  0.068700  0.018500 11.000000  0.050000      0.41
Q14    1   1.058900  0.736000  0.328500 11.000000  0.050000      0.40
Q15    1  -0.085700 -0.018200  0.531600 11.000000  0.050000      0.40
Q16    1   0.538400  0.459800  0.434500 11.000000  0.050000      0.39
Q17    1   0.863500  0.586200  0.566800 11.000000  0.050000      0.39
Q18    1   0.886100  0.567800  0.743500 11.000000  0.050000      0.39
Q19    1   0.813900  0.662700  0.297700 11.000000  0.050000      0.39
Q20    1   1.158600  0.998900  0.125900 11.000000  0.050000      0.38
HKLF 4
END
;

_cod_database_fobs_code 2020057
