#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:11:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179316 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/13/4321393.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4321393
loop_
_publ_author_name
'Rodolphe Clérac'
'F. Albert Cotton'
'Lee M. Daniels'
'Jiande Gu'
'Carlos A. Murillo'
'Hong-Cai Zhou'
_publ_section_title
;
 An Infinite Zigzag Chain and the First Linear Chain of Four Copper Atoms;
 Still No Copper-Copper Bonding
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4488
_journal_page_last               4493
_journal_paper_doi               10.1021/ic000208l
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        synthesis
_chemical_formula_analytical     'not measured'
_chemical_formula_moiety         'Cu4 (C17 H16 N3)4 (Cu Cl2)2,3(C H2 Cl2),H2O'
_chemical_formula_structural     'Cu4 (DPhIP)4 (Cu Cl2)2, 3(C H2 Cl2),H2O'
_chemical_formula_sum            'C71 H72 Cl10 Cu6 N12 O'
_chemical_formula_weight         1845.14
_chemical_melting_point          ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.525(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.907(2)
_cell_length_b                   16.427(3)
_cell_length_c                   27.349(7)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      9.05
_cell_volume                     7512(3)
_computing_cell_refinement       'MADNES (Enraf-Nonius, 1989)'
_computing_data_collection       'MADNES (Enraf-Nonius, 1989)'
_computing_data_reduction        'PROCOR (Kabsch, 1988)'
_computing_molecular_graphics    'SHELXTL V.5 (Siemens, 1994)'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL V.5 (Siemens, 1994)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Nonius FAST area detector'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            30096
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.076
_exptl_absorpt_correction_T_max  0.61
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3728
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.748
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.036
_refine_ls_goodness_of_fit_obs   1.072
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     870
_refine_ls_number_reflns         9702
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      1.062
_refine_ls_restrained_S_obs      1.069
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_obs          0.0983
_refine_ls_shift/esd_max         0.094
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1244P)²+89.4192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2715
_refine_ls_wR_factor_obs         0.2464
_reflns_number_observed          8048
_reflns_number_total             9810
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000208l_1.cif
_cod_data_source_block           cmpd_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1244P)^2^+89.4192P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1244P)^2^+89.4192P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7511(3)
_cod_database_code               4321393
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu1 Cu 0.51380(6) 0.78082(6) 0.20434(4) 0.0322(3) Uani 1 d . .
Cu2 Cu 0.49178(6) 0.73912(6) 0.28840(4) 0.0339(3) Uani 1 d . .
Cu3 Cu 0.47228(8) 0.69636(8) 0.37423(4) 0.0485(4) Uani 1 d . .
Cu4 Cu 0.53796(7) 0.82912(8) 0.12016(4) 0.0421(4) Uani 1 d . .
N1 N 0.5469(5) 0.8857(4) 0.2433(3) 0.037(2) Uani 1 d . .
N2 N 0.5215(5) 0.8455(4) 0.3202(3) 0.039(2) Uani 1 d . .
N3 N 0.4988(6) 0.8005(6) 0.3960(3) 0.056(2) Uani 1 d . .
N4 N 0.3788(5) 0.7772(5) 0.2607(3) 0.038(2) Uani 1 d . .
N5 N 0.4038(5) 0.8213(5) 0.1846(3) 0.040(2) Uani 1 d . .
N6 N 0.4354(5) 0.8716(6) 0.1113(3) 0.049(2) Uani 1 d . .
N7 N 0.4787(5) 0.6622(4) 0.1916(3) 0.037(2) Uani 1 d . .
N8 N 0.4587(4) 0.6258(4) 0.2701(3) 0.036(2) Uani 1 d . .
N9 N 0.4441(5) 0.5930(5) 0.3492(3) 0.039(2) Uani 1 d . .
N10 N 0.6123(4) 0.7139(5) 0.2903(3) 0.037(2) Uani 1 d . .
N11 N 0.6271(4) 0.7445(4) 0.2109(3) 0.033(2) Uani 1 d . .
N12 N 0.6405(4) 0.7838(4) 0.1316(3) 0.036(2) Uani 1 d . .
C1 C 0.5789(11) 0.9431(14) 0.2125(11) 0.033(2) Uiso 0.59(2) d PD 1
C2 C 0.5276(9) 0.9990(10) 0.1849(7) 0.034(4) Uiso 0.59(2) d PD 1
C3 C 0.5607(11) 1.0564(12) 0.1558(7) 0.046(5) Uiso 0.59(2) d PD 1
C4 C 0.6420(12) 1.0529(13) 0.1527(6) 0.038(5) Uiso 0.59(2) d PD 1
C5 C 0.6913(12) 0.9944(14) 0.1786(8) 0.043(6) Uiso 0.59(2) d PD 1
C6 C 0.6625(14) 0.9379(17) 0.2129(12) 0.081(14) Uiso 0.59(2) d PD 1
C1' C 0.5706(15) 0.9517(19) 0.2111(16) 0.033(2) Uiso 0.41(2) d PD 2
C2' C 0.5201(13) 1.0188(17) 0.2009(12) 0.054(9) Uiso 0.41(2) d PD 2
C3' C 0.5423(15) 1.0792(17) 0.1687(12) 0.061(9) Uiso 0.41(2) d PD 2
C4' C 0.6168(17) 1.0777(17) 0.1540(9) 0.042(7) Uiso 0.41(2) d PD 2
C5' C 0.6714(16) 1.0158(17) 0.1707(10) 0.035(7) Uiso 0.41(2) d PD 2
C6' C 0.6503(12) 0.9493(12) 0.2014(9) 0.043(7) Uiso 0.59(2) d PD 2
C7 C 0.5465(6) 0.9035(5) 0.2893(4) 0.040(2) Uani 1 d . .
C8 C 0.5732(8) 0.9879(6) 0.3088(4) 0.060(3) Uani 1 d . .
C9 C 0.6026(13) 0.9850(12) 0.3661(7) 0.051(7) Uiso 0.55(4) d PD 1
C10 C 0.5529(17) 0.9383(13) 0.3922(7) 0.045(6) Uiso 0.55(4) d PD 1
C9' C 0.5493(19) 1.0073(17) 0.3563(10) 0.066(10) Uiso 0.45(4) d PD 2
C1O' C 0.5200(19) 0.9517(15) 0.3874(8) 0.041(7) Uiso 0.45(4) d PD 2
C11 C 0.5192(7) 0.8608(6) 0.3679(4) 0.051(3) Uani 1 d . .
C12 C 0.4853(19) 0.8195(17) 0.4458(8) 0.066(9) Uiso 0.58(3) d PD 1
C13 C 0.4206(16) 0.8611(23) 0.4584(9) 0.096(10) Uiso 0.58(3) d PD 1
C14 C 0.4188(15) 0.8689(18) 0.5117(9) 0.081(9) Uiso 0.58(3) d PD 1
C15 C 0.4775(26) 0.8394(23) 0.5434(10) 0.104(11) Uiso 0.58(3) d PD 1
C16 C 0.5427(22) 0.7990(18) 0.5332(9) 0.093(10) Uiso 0.58(3) d PD 1
C17 C 0.5477(18) 0.7870(14) 0.4802(7) 0.066(7) Uiso 0.58(3) d PD 1
C12' C 0.5117(17) 0.8083(15) 0.4503(7) 0.026(7) Uiso 0.42(3) d PD 2
C13' C 0.4400(18) 0.8229(26) 0.4683(11) 0.077(11) Uiso 0.42(3) d PD 2
C14' C 0.4457(21) 0.8234(32) 0.5224(12) 0.101(15) Uiso 0.42(3) d PD 2
C15' C 0.5159(25) 0.8252(24) 0.5501(10) 0.073(11) Uiso 0.42(3) d PD 2
C16' C 0.5882(22) 0.8164(24) 0.5342(10) 0.086(12) Uiso 0.42(3) d PD 2
C17' C 0.5864(20) 0.8056(23) 0.4806(10) 0.075(11) Uiso 0.42(3) d PD 2
C18 C 0.4169(15) 0.9078(19) 0.0631(8) 0.041(9) Uiso 0.51(5) d PD 1
C19 C 0.3954(17) 0.9898(20) 0.0632(10) 0.058(9) Uiso 0.51(5) d PD 1
C20 C 0.3829(13) 1.0364(16) 0.0183(9) 0.042(8) Uiso 0.51(5) d PD 1
C21 C 0.3903(13) 0.9951(19) -0.0237(8) 0.047(8) Uiso 0.51(5) d PD 1
C22 C 0.4179(16) 0.9119(21) -0.0236(8) 0.056(8) Uiso 0.51(5) d PD 1
C23 C 0.4302(19) 0.8658(21) 0.0209(9) 0.067(10) Uiso 0.51(5) d PD 1
C18' C 0.4157(14) 0.9292(18) 0.0694(8) 0.033(8) Uiso 0.49(5) d PD 2
C19' C 0.3941(20) 1.0110(21) 0.0750(12) 0.071(11) Uiso 0.49(5) d PD 2
C20' C 0.3773(20) 1.0625(20) 0.0319(13) 0.085(12) Uiso 0.49(5) d PD 2
C21' C 0.3860(18) 1.0269(23) -0.0115(11) 0.071(10) Uiso 0.49(5) d PD 2
C22' C 0.4048(18) 0.9429(24) -0.0178(8) 0.063(9) Uiso 0.49(5) d PD 2
C23' C 0.4194(14) 0.8916(18) 0.0248(7) 0.036(7) Uiso 0.49(5) d PD 2
C24 C 0.3810(6) 0.8619(7) 0.1411(4) 0.052(3) Uani 1 d . .
C25 C 0.2958(7) 0.8909(10) 0.1279(5) 0.075(4) Uani 1 d . .
H25A H 0.2921(7) 0.9465(10) 0.1394(5) 0.090 Uiso 1 calc R .
H25B H 0.2816(7) 0.8910(10) 0.0922(5) 0.090 Uiso 1 calc R .
C26 C 0.2392(8) 0.8411(13) 0.1491(6) 0.114(7) Uani 1 d . .
H26A H 0.2355(8) 0.7881(13) 0.1333(6) 0.137 Uiso 1 calc R .
H26B H 0.1868(8) 0.8663(13) 0.1431(6) 0.137 Uiso 1 calc R .
C27 C 0.2642(7) 0.8307(8) 0.2040(4) 0.063(3) Uani 1 d . .
H27A H 0.2539(7) 0.8809(8) 0.2207(4) 0.076 Uiso 1 calc R .
H27B H 0.2322(7) 0.7881(8) 0.2159(4) 0.076 Uiso 1 calc R .
C28 C 0.3510(6) 0.8092(6) 0.2170(4) 0.042(2) Uani 1 d . .
C29 C 0.3258(16) 0.7751(19) 0.2982(11) 0.049(11) Uiso 0.50(4) d PD 1
C30 C 0.2845(13) 0.7007(15) 0.3034(11) 0.050(7) Uiso 0.50(4) d PD 1
C31 C 0.2291(14) 0.6952(19) 0.3392(13) 0.059(8) Uiso 0.50(4) d PD 1
C32 C 0.2212(20) 0.7724(28) 0.3656(12) 0.100(12) Uiso 0.50(4) d PD 1
C33 C 0.2577(19) 0.8445(24) 0.3598(12) 0.100(12) Uiso 0.50(4) d PD 1
C34 C 0.3121(16) 0.8475(22) 0.3236(11) 0.076(10) Uiso 0.50(4) d PD 1
C29' C 0.3219(15) 0.7582(17) 0.2909(10) 0.041(10) Uiso 0.50(4) d PD 2
C30' C 0.2795(14) 0.6831(14) 0.2832(12) 0.059(8) Uiso 0.50(4) d PD 2
C31' C 0.2254(15) 0.6630(18) 0.3176(12) 0.072(9) Uiso 0.50(4) d PD 2
C32' C 0.2216(14) 0.7233(22) 0.3579(10) 0.061(9) Uiso 0.50(4) d PD 2
C33' C 0.2611(16) 0.7950(22) 0.3645(9) 0.075(9) Uiso 0.50(4) d PD 2
C34' C 0.3164(13) 0.8115(21) 0.3306(8) 0.056(8) Uiso 0.50(4) d PD 2
C35 C 0.4756(16) 0.6433(14) 0.1373(8) 0.034(8) Uiso 0.54(4) d PD 1
C36 C 0.4152(21) 0.6709(18) 0.1008(8) 0.069(10) Uiso 0.54(4) d PD 1
C37 C 0.4240(19) 0.6509(15) 0.0514(7) 0.057(7) Uiso 0.54(4) d PD 1
C38 C 0.4829(20) 0.6050(15) 0.0402(9) 0.061(8) Uiso 0.54(4) d PD 1
C39 C 0.5457(16) 0.5741(12) 0.0759(10) 0.036(6) Uiso 0.54(4) d PD 1
C40 C 0.5428(13) 0.5961(11) 0.1275(8) 0.031(6) Uiso 0.54(4) d PD 1
C35' C 0.4935(17) 0.6345(15) 0.1454(9) 0.030(9) Uiso 0.46(4) d PD 2
C36' C 0.4395(19) 0.6595(16) 0.1045(7) 0.036(8) Uiso 0.46(4) d PD 2
C37' C 0.4559(21) 0.6364(17) 0.0572(8) 0.055(8) Uiso 0.46(4) d PD 2
C38' C 0.5166(19) 0.5895(15) 0.0523(10) 0.037(8) Uiso 0.46(4) d PD 2
C39' C 0.5759(19) 0.5626(15) 0.0929(11) 0.048(8) Uiso 0.46(4) d PD 2
C40' C 0.5637(17) 0.5855(17) 0.1432(11) 0.055(9) Uiso 0.46(4) d PD 2
C41 C 0.4584(5) 0.6071(6) 0.2214(3) 0.037(2) Uani 1 d . .
C42 C 0.4326(6) 0.5224(6) 0.2032(4) 0.051(3) Uani 1 d . .
H42A H 0.4080(6) 0.5253(6) 0.1689(4) 0.061 Uiso 1 calc R .
H42B H 0.4794(6) 0.4876(6) 0.2051(4) 0.061 Uiso 1 calc R .
C43 C 0.3742(6) 0.4855(7) 0.2336(4) 0.052(3) Uani 1 d . .
H43A H 0.3247(6) 0.5163(7) 0.2288(4) 0.063 Uiso 1 calc R .
H43B H 0.3622(6) 0.4300(7) 0.2231(4) 0.063 Uiso 1 calc R .
C44 C 0.4093(6) 0.4867(6) 0.2868(4) 0.051(3) Uani 1 d . .
H44A H 0.4534(6) 0.4485(6) 0.2923(4) 0.061 Uiso 1 calc R .
H44B H 0.3692(6) 0.4690(6) 0.3065(4) 0.061 Uiso 1 calc R .
C45 C 0.4389(5) 0.5704(6) 0.3038(4) 0.041(2) Uani 1 d . .
C46 C 0.4307(6) 0.5356(6) 0.3874(4) 0.050(3) Uani 1 d . .
C47 C 0.4789(6) 0.4683(7) 0.3981(5) 0.061(3) Uani 1 d . .
H47A H 0.5193(6) 0.4572(7) 0.3795(5) 0.073 Uiso 1 calc R .
C48 C 0.4667(7) 0.4165(8) 0.4374(5) 0.071(4) Uani 1 d . .
H48A H 0.4984(7) 0.3705(8) 0.4444(5) 0.085 Uiso 1 calc R .
C49 C 0.4084(8) 0.4343(9) 0.4648(5) 0.075(4) Uani 1 d . .
H49A H 0.4001(8) 0.4001(9) 0.4907(5) 0.090 Uiso 1 calc R .
C50 C 0.3614(8) 0.5026(7) 0.4546(4) 0.059(3) Uani 1 d . .
H50A H 0.3216(8) 0.5140(7) 0.4737(4) 0.071 Uiso 1 calc R .
C51 C 0.3723(7) 0.5534(7) 0.4169(4) 0.055(3) Uani 1 d . .
H51A H 0.3410(7) 0.5998(7) 0.4108(4) 0.066 Uiso 1 calc R .
C52 C 0.6496(6) 0.6921(7) 0.3399(4) 0.049(3) Uani 1 d . .
C53 C 0.6380(6) 0.6139(8) 0.3574(5) 0.062(3) Uani 1 d . .
H53A H 0.6080(6) 0.5756(8) 0.3376(5) 0.074 Uiso 1 calc R .
C54 C 0.6730(8) 0.5951(10) 0.4056(5) 0.078(4) Uani 1 d . .
H54A H 0.6654(8) 0.5435(10) 0.4181(5) 0.093 Uiso 1 calc R .
C55 C 0.7171(9) 0.6491(11) 0.4342(5) 0.084(4) Uani 1 d . .
H55A H 0.7399(9) 0.6350(11) 0.4661(5) 0.101 Uiso 1 calc R .
C56 C 0.7291(9) 0.7279(10) 0.4157(5) 0.084(4) Uani 1 d . .
H56A H 0.7606(9) 0.7656(10) 0.4352(5) 0.101 Uiso 1 calc R .
C57 C 0.6941(7) 0.7481(8) 0.3693(4) 0.064(3) Uani 1 d . .
H57A H 0.7003(7) 0.8004(8) 0.3575(4) 0.077 Uiso 1 calc R .
C58 C 0.6575(6) 0.7179(5) 0.2570(3) 0.036(2) Uani 1 d . .
C59 C 0.7457(6) 0.6936(7) 0.2671(4) 0.054(3) Uani 1 d . .
H59A H 0.7787(6) 0.7415(7) 0.2749(4) 0.065 Uiso 1 calc R .
H59B H 0.7547(6) 0.6569(7) 0.2952(4) 0.065 Uiso 1 calc R .
C60 C 0.7682(7) 0.6522(7) 0.2218(4) 0.060(3) Uani 1 d . .
H60A H 0.7368(7) 0.6030(7) 0.2149(4) 0.071 Uiso 1 calc R .
H60B H 0.8243(7) 0.6370(7) 0.2277(4) 0.071 Uiso 1 calc R .
C61 C 0.7532(6) 0.7090(7) 0.1776(4) 0.055(3) Uani 1 d . .
H61A H 0.7582(6) 0.6788(7) 0.1477(4) 0.066 Uiso 1 calc R .
H61B H 0.7932(6) 0.7517(7) 0.1812(4) 0.066 Uiso 1 calc R .
C62 C 0.6703(6) 0.7469(5) 0.1728(4) 0.039(2) Uani 1 d . .
C63 C 0.6828(24) 0.7910(25) 0.0896(12) 0.045(18) Uiso 0.48(12) d PD 1
C64 C 0.7516(19) 0.8390(19) 0.0924(15) 0.038(13) Uiso 0.48(12) d PD 1
C65 C 0.7921(22) 0.8411(23) 0.0511(17) 0.062(15) Uiso 0.48(12) d PD 1
C66 C 0.7659(27) 0.7974(18) 0.0093(14) 0.051(12) Uiso 0.48(12) d PD 1
C67 C 0.6968(30) 0.7539(14) 0.0056(10) 0.041(11) Uiso 0.48(12) d PD 1
C68 C 0.6510(31) 0.7524(23) 0.0458(12) 0.057(11) Uiso 0.48(12) d PD 1
C63' C 0.6921(21) 0.7863(21) 0.0944(11) 0.038(15) Uiso 0.52(12) d PD 2
C64' C 0.7585(22) 0.8387(24) 0.1012(15) 0.066(17) Uiso 0.52(12) d PD 2
C65' C 0.8010(18) 0.8482(19) 0.0611(15) 0.047(12) Uiso 0.52(12) d PD 2
C66' C 0.7854(27) 0.8035(17) 0.0189(14) 0.053(11) Uiso 0.52(12) d PD 2
C67' C 0.7235(37) 0.7485(18) 0.0131(13) 0.067(11) Uiso 0.52(12) d PD 2
C68' C 0.6720(27) 0.7440(15) 0.0504(9) 0.039(9) Uiso 0.52(12) d PD 2
Cl3 Cl 0.7983(6) 0.9247(8) 0.3313(6) 0.102(3) Uiso 0.57(3) d PD 1
Cu6 Cu 0.8445(12) 0.9212(13) 0.2679(6) 0.084(3) Uani 0.57(3) d PD 1
Cl4 Cl 0.8886(5) 0.9171(6) 0.1999(6) 0.096(3) Uiso 0.57(3) d PD 1
Cl3' Cl 0.7939(6) 0.9476(9) 0.3487(6) 0.079(4) Uiso 0.43(3) d PD 2
Cu6' Cu 0.8395(14) 0.9276(17) 0.2832(8) 0.083(4) Uani 0.43(3) d PD 2
Cl4' Cl 0.8861(6) 0.9061(7) 0.2185(7) 0.086(4) Uiso 0.43(3) d PD 2
Cl1 Cl 0.2427(8) 0.6320(9) 0.1341(4) 0.124(4) Uiso 0.49(2) d PD 1
Cu5 Cu 0.1782(7) 0.5802(7) 0.1796(5) 0.146(5) Uani 0.49(2) d PD 1
Cl2 Cl 0.1285(8) 0.5100(8) 0.2293(6) 0.139(5) Uiso 0.49(2) d PD 1
Cl1' Cl 0.2134(15) 0.5894(17) 0.1332(7) 0.222(9) Uiso 0.51(2) d PD 2
Cu5' Cu 0.1801(7) 0.5678(7) 0.1965(5) 0.119(4) Uani 0.51(2) d PD 2
Cl2' Cl 0.1534(7) 0.5257(7) 0.2652(5) 0.127(5) Uiso 0.51(2) d PD 2
C1S C 1.2695(35) 1.0966(23) 0.4822(14) 0.188(16) Uiso 0.471(11) d PD 1
Cl5 Cl 1.2241(9) 1.0750(11) 0.5350(5) 0.145(3) Uiso 0.471(11) d PD 1
Cl6 Cl 1.2743(22) 0.9937(24) 0.4643(12) 0.353(11) Uiso 0.471(11) d PD 1
C1S' C 1.2411(29) 0.9303(17) 0.5010(15) 0.188(16) Uiso 0.529(11) d PD 2
Cl5' Cl 1.2397(8) 1.0289(10) 0.5269(5) 0.145(3) Uiso 0.529(11) d PD 2
Cl6' Cl 1.1671(20) 0.9490(20) 0.4493(11) 0.353(11) Uiso 0.529(11) d PD 2
C2S C 0.9813(13) 0.8500(15) 0.3932(10) 0.113(11) Uiso 0.541(13) d PD 1
Cl7 Cl 0.9658(10) 0.7618(9) 0.4281(6) 0.158(6) Uiso 0.541(13) d PD 1
Cl8 Cl 1.0748(7) 0.8961(8) 0.4128(5) 0.154(5) Uiso 0.541(13) d PD 1
C2S' C 0.9435(16) 0.8117(33) 0.3860(14) 0.164(20) Uiso 0.459(13) d PD 2
Cl7' Cl 0.9992(11) 0.7519(9) 0.4330(5) 0.130(5) Uiso 0.459(13) d PD 2
Cl8' Cl 1.0153(13) 0.8327(13) 0.3467(7) 0.214(10) Uiso 0.459(13) d PD 2
C4S C 1.0222(73) 0.6630(13) 0.2170(24) 0.448(67) Uiso 0.560(13) d PD 1
Cl11 Cl 0.9869(12) 0.7075(13) 0.2685(7) 0.245(9) Uiso 0.560(13) d PD 1
Cl12 Cl 1.0403(8) 0.7479(9) 0.1806(5) 0.164(5) Uiso 0.560(13) d PD 1
C4S' C 1.0602(25) 0.7029(102) 0.1873(43) 0.448(67) Uiso 0.440(13) d PD 2
Cl'1 Cl 0.9567(9) 0.7100(10) 0.1649(6) 0.155(7) Uiso 0.440(13) d PD 2
Cl'2 Cl 1.0734(12) 0.7635(13) 0.2413(8) 0.207(9) Uiso 0.440(13) d PD 2
O1S O 0.7509(30) 0.7904(36) 0.5309(19) 0.488(29) Uiso 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Cu1 N11 169.0(3) . . ?
N5 Cu1 N7 92.1(3) . . ?
N11 Cu1 N7 88.9(3) . . ?
N5 Cu1 N1 91.8(3) . . ?
N11 Cu1 N1 91.2(3) . . ?
N7 Cu1 N1 158.8(3) . . ?
N5 Cu1 Cu2 94.7(2) . . ?
N11 Cu1 Cu2 96.3(2) . . ?
N7 Cu1 Cu2 79.4(2) . . ?
N1 Cu1 Cu2 79.5(2) . . ?
N5 Cu1 Cu4 85.3(2) . . ?
N11 Cu1 Cu4 83.8(2) . . ?
N7 Cu1 Cu4 103.0(2) . . ?
N1 Cu1 Cu4 98.1(2) . . ?
Cu2 Cu1 Cu4 177.59(6) . . ?
N2 Cu2 N8 168.5(3) . . ?
N2 Cu2 N4 93.1(3) . . ?
N8 Cu2 N4 88.9(3) . . ?
N2 Cu2 N10 88.9(3) . . ?
N8 Cu2 N10 93.3(3) . . ?
N4 Cu2 N10 158.6(3) . . ?
N2 Cu2 Cu1 95.7(2) . . ?
N8 Cu2 Cu1 95.7(2) . . ?
N4 Cu2 Cu1 80.4(2) . . ?
N10 Cu2 Cu1 78.2(2) . . ?
N2 Cu2 Cu3 84.1(2) . . ?
N8 Cu2 Cu3 84.4(2) . . ?
N4 Cu2 Cu3 100.7(2) . . ?
N10 Cu2 Cu3 100.7(2) . . ?
Cu1 Cu2 Cu3 178.90(6) . . ?
N3 Cu3 N9 177.3(4) . . ?
N3 Cu3 Cu2 89.0(3) . . ?
N9 Cu3 Cu2 88.5(2) . . ?
N6 Cu4 N12 177.5(3) . . ?
N6 Cu4 Cu1 87.9(2) . . ?
N12 Cu4 Cu1 89.6(2) . . ?
C7 N1 C1 118.9(15) . . ?
C7 N1 C1' 116.9(20) . . ?
C7 N1 Cu1 130.7(6) . . ?
C1 N1 Cu1 110.2(14) . . ?
C1' N1 Cu1 112.3(19) . . ?
C11 N2 C7 121.5(8) . . ?
C11 N2 Cu2 123.5(6) . . ?
C7 N2 Cu2 115.0(6) . . ?
C11 N3 C12 118.2(13) . . ?
C11 N3 C12' 120.3(12) . . ?
C11 N3 Cu3 125.2(7) . . ?
C12 N3 Cu3 116.1(12) . . ?
C12' N3 Cu3 113.5(11) . . ?
C28 N4 C29' 116.1(14) . . ?
C28 N4 C29 118.0(15) . . ?
C28 N4 Cu2 129.9(6) . . ?
C29' N4 Cu2 113.7(13) . . ?
C29 N4 Cu2 111.7(14) . . ?
C28 N5 C24 120.6(8) . . ?
C28 N5 Cu1 117.1(6) . . ?
C24 N5 Cu1 122.3(6) . . ?
C24 N6 C18 122.5(13) . . ?
C24 N6 C18' 117.0(12) . . ?
C24 N6 Cu4 126.6(7) . . ?
C18 N6 Cu4 110.3(11) . . ?
C18' N6 Cu4 116.1(10) . . ?
C41 N7 C35' 116.1(13) . . ?
C41 N7 C35 120.0(11) . . ?
C41 N7 Cu1 130.8(6) . . ?
C35' N7 Cu1 112.0(11) . . ?
C35 N7 Cu1 109.2(10) . . ?
C41 N8 C45 122.7(8) . . ?
C41 N8 Cu2 114.7(6) . . ?
C45 N8 Cu2 122.6(6) . . ?
C45 N9 C46 120.8(8) . . ?
C45 N9 Cu3 126.5(7) . . ?
C46 N9 Cu3 112.7(6) . . ?
C58 N10 C52 117.1(8) . . ?
C58 N10 Cu2 131.6(6) . . ?
C52 N10 Cu2 111.3(6) . . ?
C62 N11 C58 123.1(8) . . ?
C62 N11 Cu1 122.9(6) . . ?
C58 N11 Cu1 114.0(6) . . ?
C62 N12 C63' 115.2(20) . . ?
C62 N12 C63 123.3(22) . . ?
C62 N12 Cu4 123.7(6) . . ?
C63' N12 Cu4 121.0(19) . . ?
C63 N12 Cu4 113.0(22) . . ?
C2 C1 C6 125.5(15) . . ?
C2 C1 N1 119.4(13) . . ?
C6 C1 N1 115.1(16) . . ?
C3 C2 C1 118.5(14) . . ?
C4 C3 C2 119.2(16) . . ?
C3 C4 C5 121.3(13) . . ?
C4 C5 C6 122.3(16) . . ?
C1 C6 C5 112.8(21) . . ?
C2' C1' C6' 123.9(18) . . ?
C2' C1' N1 118.8(18) . . ?
C6' C1' N1 116.1(18) . . ?
C1' C2' C3' 117.8(20) . . ?
C4' C3' C2' 120.4(20) . . ?
C3' C4' C5' 120.3(17) . . ?
C4' C5' C6' 121.7(17) . . ?
C1' C6' C5' 114.2(21) . . ?
N1 C7 N2 119.0(8) . . ?
N1 C7 C8 119.9(8) . . ?
N2 C7 C8 121.1(8) . . ?
C9' C8 C7 113.7(13) . . ?
C7 C8 C9 110.6(10) . . ?
C10 C9 C8 113.4(16) . . ?
C9 C10 C11 116.9(16) . . ?
C1O' C9' C8 125.2(23) . . ?
C9' C1O' C11 113.5(19) . . ?
N3 C11 N2 118.1(9) . . ?
N3 C11 C10 119.3(10) . . ?
N2 C11 C10 121.7(10) . . ?
N3 C11 C1O' 119.8(11) . . ?
N2 C11 C1O' 120.4(11) . . ?
C13 C12 C17 124.3(18) . . ?
C13 C12 N3 125.9(24) . . ?
C17 C12 N3 109.7(21) . . ?
C12 C13 C14 115.4(24) . . ?
C15 C14 C13 119.9(25) . . ?
C14 C15 C16 127.4(24) . . ?
C15 C16 C17 115.8(25) . . ?
C12 C17 C16 117.2(20) . . ?
C13' C12' C17' 123.3(19) . . ?
C13' C12' N3 111.4(22) . . ?
C17' C12' N3 125.3(20) . . ?
C12' C13' C14' 115.2(26) . . ?
C15' C14' C13' 120.0(27) . . ?
C14' C15' C16' 126.2(25) . . ?
C15' C16' C17' 116.3(27) . . ?
C12' C17' C16' 117.9(23) . . ?
C23 C18 C19 123.6(18) . . ?
C23 C18 N6 121.1(21) . . ?
C19 C18 N6 114.7(21) . . ?
C18 C19 C20 121.2(25) . . ?
C21 C20 C19 116.0(23) . . ?
C20 C21 C22 122.8(17) . . ?
C23 C22 C21 120.7(22) . . ?
C18 C23 C22 115.2(24) . . ?
C23' C18' C19' 124.8(18) . . ?
C23' C18' N6 111.3(20) . . ?
C19' C18' N6 123.9(19) . . ?
C18' C19' C20' 119.6(25) . . ?
C21' C20' C19' 115.5(26) . . ?
C20' C21' C22' 125.2(20) . . ?
C23' C22' C21' 119.1(22) . . ?
C18' C23' C22' 115.6(23) . . ?
N6 C24 N5 117.5(9) . . ?
N6 C24 C25 122.7(9) . . ?
N5 C24 C25 119.8(9) . . ?
C26 C25 C24 113.0(11) . . ?
C25 C26 C27 111.0(14) . . ?
C28 C27 C26 112.5(9) . . ?
N4 C28 N5 117.7(8) . . ?
N4 C28 C27 120.6(9) . . ?
N5 C28 C27 121.7(9) . . ?
C34 C29 C30 123.6(19) . . ?
C34 C29 N4 119.3(20) . . ?
C30 C29 N4 116.8(23) . . ?
C29 C30 C31 119.6(23) . . ?
C30 C31 C32 113.0(20) . . ?
C33 C32 C31 128.1(23) . . ?
C32 C33 C34 117.2(27) . . ?
C29 C34 C33 118.3(25) . . ?
N4 C29' C34' 116.6(20) . . ?
N4 C29' C30' 118.9(22) . . ?
C34' C29' C30' 124.1(18) . . ?
C29' C30' C31' 117.1(23) . . ?
C30' C31' C32' 115.6(21) . . ?
C33' C32' C31' 127.0(21) . . ?
C32' C33' C34' 115.8(26) . . ?
C29' C34' C33' 120.3(23) . . ?
C36 C35 C40 123.9(17) . . ?
C36 C35 N7 123.6(16) . . ?
C40 C35 N7 112.4(19) . . ?
C35 C36 C37 116.0(23) . . ?
C38 C37 C36 122.8(24) . . ?
C37 C38 C39 123.7(18) . . ?
C38 C39 C40 116.4(16) . . ?
C35 C40 C39 117.0(19) . . ?
N7 C35' C36' 116.4(18) . . ?
N7 C35' C40' 118.5(21) . . ?
C36' C35' C40' 125.0(17) . . ?
C35' C36' C37' 117.5(22) . . ?
C38' C37' C36' 121.0(25) . . ?
C37' C38' C39' 124.5(18) . . ?
C38' C39' C40' 117.5(18) . . ?
C35' C40' C39' 114.4(22) . . ?
N7 C41 N8 119.5(8) . . ?
N7 C41 C42 121.6(8) . . ?
N8 C41 C42 118.9(9) . . ?
C43 C42 C41 111.5(9) . . ?
C44 C43 C42 109.6(9) . . ?
C43 C44 C45 112.2(9) . . ?
N9 C45 N8 117.9(8) . . ?
N9 C45 C44 122.1(9) . . ?
N8 C45 C44 120.0(9) . . ?
C47 C46 C51 119.3(10) . . ?
C47 C46 N9 121.7(10) . . ?
C51 C46 N9 118.7(9) . . ?
C46 C47 C48 119.9(11) . . ?
C49 C48 C47 119.5(11) . . ?
C48 C49 C50 120.5(11) . . ?
C51 C50 C49 120.9(11) . . ?
C50 C51 C46 119.9(11) . . ?
C57 C52 C53 120.5(11) . . ?
C57 C52 N10 120.6(9) . . ?
C53 C52 N10 118.9(10) . . ?
C52 C53 C54 117.8(13) . . ?
C55 C54 C53 121.8(13) . . ?
C54 C55 C56 119.7(12) . . ?
C57 C56 C55 119.4(13) . . ?
C56 C57 C52 120.7(13) . . ?
N10 C58 N11 119.6(8) . . ?
N10 C58 C59 121.9(8) . . ?
N11 C58 C59 118.5(8) . . ?
C60 C59 C58 109.0(9) . . ?
C59 C60 C61 110.1(9) . . ?
C60 C61 C62 111.3(9) . . ?
N12 C62 N11 119.4(8) . . ?
N12 C62 C61 119.6(9) . . ?
N11 C62 C61 121.0(9) . . ?
C68 C63 C64 121.0(17) . . ?
C68 C63 N12 118.3(20) . . ?
C64 C63 N12 120.6(20) . . ?
C63 C64 C65 118.1(21) . . ?
C66 C65 C64 121.5(20) . . ?
C67 C66 C65 120.5(16) . . ?
C66 C67 C68 120.4(17) . . ?
C63 C68 C67 118.0(19) . . ?
C68' C63' C64' 120.7(16) . . ?
C68' C63' N12 120.2(19) . . ?
C64' C63' N12 118.7(19) . . ?
C63' C64' C65' 117.0(21) . . ?
C66' C65' C64' 123.0(19) . . ?
C65' C66' C67' 120.1(16) . . ?
C66' C67' C68' 119.0(17) . . ?
C63' C68' C67' 119.5(18) . . ?
Cl3 Cu6 Cl4 177.9(12) . . ?
Cl4' Cu6' Cl3' 179.1(14) . . ?
Cl1 Cu5 Cl2 168.9(8) . . ?
Cl1' Cu5' Cl2' 170.6(10) . . ?
Cl6 C1S Cl5 94.5(15) . . ?
Cl6 C1S O1S 153.1(35) . 3_776 ?
Cl5 C1S O1S 105.0(24) . 3_776 ?
Cl5' C1S' Cl6' 96.4(15) . . ?
Cl8 C2S Cl7 112.5(12) . . ?
Cl8' C2S' Cl7' 102.1(12) . . ?
Cl12 C4S Cl11 103.3(13) . . ?
Cl'2 C4S' Cl'1 104.3(13) . . ?
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 N5 1.974(7) . y
Cu1 N11 1.988(7) . y
Cu1 N7 2.052(8) . y
Cu1 N1 2.059(8) . y
Cu1 Cu2 2.479(2) . y
Cu1 Cu4 2.525(2) . y
Cu2 N2 1.982(7) . y
Cu2 N8 1.986(7) . y
Cu2 N4 2.045(8) . y
Cu2 N10 2.072(8) . y
Cu2 Cu3 2.518(2) . y
Cu3 N3 1.844(9) . y
Cu3 N9 1.865(8) . y
Cu4 N6 1.852(8) . y
Cu4 N12 1.871(7) . y
N1 C7 1.294(12) . ?
N1 C1 1.42(2) . ?
N1 C1' 1.49(2) . ?
N2 C11 1.336(12) . ?
N2 C7 1.380(12) . ?
N3 C11 1.330(13) . ?
N3 C12 1.45(2) . ?
N3 C12' 1.47(2) . ?
N4 C28 1.327(12) . ?
N4 C29' 1.39(2) . ?
N4 C29 1.46(2) . ?
N5 C28 1.360(12) . ?
N5 C24 1.370(12) . ?
N6 C24 1.326(13) . ?
N6 C18 1.44(2) . ?
N6 C18' 1.48(2) . ?
N7 C41 1.296(12) . ?
N7 C35' 1.40(2) . ?
N7 C35 1.51(2) . ?
N8 C41 1.366(12) . ?
N8 C45 1.373(12) . ?
N9 C45 1.287(13) . ?
N9 C46 1.449(13) . ?
N10 C58 1.276(12) . ?
N10 C52 1.453(13) . ?
N11 C62 1.359(12) . ?
N11 C58 1.362(11) . ?
N12 C62 1.311(12) . ?
N12 C63' 1.43(2) . ?
N12 C63 1.44(2) . ?
C1 C2 1.40(2) . ?
C1 C6 1.41(2) . ?
C2 C3 1.40(2) . ?
C3 C4 1.39(3) . ?
C4 C5 1.39(3) . ?
C5 C6 1.45(3) . ?
C1' C2' 1.40(2) . ?
C1' C6' 1.41(2) . ?
C2' C3' 1.41(2) . ?
C3' C4' 1.38(3) . ?
C4' C5' 1.40(3) . ?
C5' C6' 1.45(3) . ?
C7 C8 1.529(14) . ?
C8 C9' 1.45(3) . ?
C8 C9 1.57(2) . ?
C9 C10 1.41(2) . ?
C10 C11 1.51(2) . ?
C9' C1O' 1.39(3) . ?
C1O' C11 1.59(3) . ?
C12 C13 1.38(3) . ?
C12 C17 1.41(3) . ?
C13 C14 1.47(3) . ?
C14 C15 1.31(4) . ?
C15 C16 1.35(4) . ?
C16 C17 1.48(3) . ?
C12' C13' 1.40(3) . ?
C12' C17' 1.40(3) . ?
C13' C14' 1.47(3) . ?
C14' C15' 1.31(4) . ?
C15' C16' 1.36(4) . ?
C16' C17' 1.47(3) . ?
C18 C23 1.39(3) . ?
C18 C19 1.40(3) . ?
C19 C20 1.44(2) . ?
C20 C21 1.36(3) . ?
C21 C22 1.44(3) . ?
C22 C23 1.42(2) . ?
C18' C23' 1.38(3) . ?
C18' C19' 1.41(3) . ?
C19' C20' 1.44(2) . ?
C20' C21' 1.35(4) . ?
C21' C22' 1.43(4) . ?
C22' C23' 1.43(2) . ?
C24 C25 1.509(15) . ?
C25 C26 1.44(2) . ?
C26 C27 1.51(2) . ?
C27 C28 1.499(14) . ?
C29 C34 1.41(3) . ?
C29 C30 1.43(3) . ?
C30 C31 1.46(3) . ?
C31 C32 1.47(4) . ?
C32 C33 1.36(4) . ?
C33 C34 1.45(3) . ?
C29' C34' 1.41(3) . ?
C29' C30' 1.43(3) . ?
C30' C31' 1.44(3) . ?
C31' C32' 1.49(4) . ?
C32' C33' 1.35(4) . ?
C33' C34' 1.44(3) . ?
C35 C36 1.39(3) . ?
C35 C40 1.44(2) . ?
C36 C37 1.42(2) . ?
C37 C38 1.32(3) . ?
C38 C39 1.43(3) . ?
C39 C40 1.46(2) . ?
C35' C36' 1.40(3) . ?
C35' C40' 1.44(3) . ?
C36' C37' 1.42(2) . ?
C37' C38' 1.31(3) . ?
C38' C39' 1.45(3) . ?
C39' C40' 1.47(3) . ?
C41 C42 1.520(13) . ?
C42 C43 1.509(15) . ?
C43 C44 1.488(15) . ?
C44 C45 1.513(14) . ?
C46 C47 1.38(2) . ?
C46 C51 1.395(15) . ?
C47 C48 1.41(2) . ?
C48 C49 1.35(2) . ?
C49 C50 1.38(2) . ?
C50 C51 1.36(2) . ?
C52 C57 1.37(2) . ?
C52 C53 1.39(2) . ?
C53 C54 1.40(2) . ?
C54 C55 1.34(2) . ?
C55 C56 1.41(2) . ?
C56 C57 1.36(2) . ?
C58 C59 1.529(14) . ?
C59 C60 1.51(2) . ?
C60 C61 1.52(2) . ?
C61 C62 1.522(14) . ?
C63 C68 1.39(2) . ?
C63 C64 1.40(2) . ?
C64 C65 1.40(3) . ?
C65 C66 1.37(3) . ?
C66 C67 1.36(3) . ?
C67 C68 1.43(2) . ?
C63' C68' 1.39(2) . ?
C63' C64' 1.40(2) . ?
C64' C65' 1.41(2) . ?
C65' C66' 1.36(3) . ?
C66' C67' 1.37(3) . ?
C67' C68' 1.44(2) . ?
Cl3 Cu6 2.007(12) . y
Cu6 Cl4 2.104(13) . y
Cl3' Cu6' 2.08(2) . ?
Cu6' Cl4' 2.071(14) . ?
Cl1 Cu5 1.965(15) . y
Cu5 Cl2 2.06(2) . y
Cl1' Cu5' 1.93(2) . ?
Cu5' Cl2' 2.112(14) . ?
C1S Cl6 1.765(10) . ?
C1S Cl5 1.768(10) . ?
C1S O1S 1.91(7) 3_776 ?
C1S' Cl5' 1.769(10) . ?
C1S' Cl6' 1.770(10) . ?
C2S Cl8 1.763(10) . ?
C2S Cl7 1.776(10) . ?
C2S' Cl8' 1.770(10) . ?
C2S' Cl7' 1.773(10) . ?
C4S Cl12 1.766(10) . ?
C4S Cl11 1.767(10) . ?
C4S' Cl'2 1.767(10) . ?
C4S' Cl'1 1.770(10) . ?
O1S C1S 1.91(6) 3_776 ?
