#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:40:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180349 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/18/7201848.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_7201848
loop_
_publ_author_name
'Peng, Rong'
'Deng, Shi-Ren'
'Li, Mian'
'Li, Dan'
'Li, Zao-Ying'
_publ_section_title
;
 Solvent-dependent copper(i) conformational supramolecular
 pseudo-polymorphs based on a flexible thioether ligand
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              590
_journal_paper_doi               10.1039/b717165j
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C16 H14 Cu I N2 S3, C H Cl3'
_chemical_formula_sum            'C17 H15 Cl3 Cu I N2 S3'
_chemical_formula_weight         640.28
_chemical_name_systematic
;
?
;
_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           SHELXL-97
_cell_angle_alpha                68.6550(10)
_cell_angle_beta                 70.3970(10)
_cell_angle_gamma                68.1900(10)
_cell_formula_units_Z            4
_cell_length_a                   12.7209(6)
_cell_length_b                   13.0515(6)
_cell_length_c                   16.7648(8)
_cell_measurement_reflns_used    5715
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.14
_cell_measurement_theta_min      2.46
_cell_volume                     2341.47(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21288
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    2.867
_exptl_absorpt_correction_T_max  0.7625
_exptl_absorpt_correction_T_min  0.6414
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.067
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         10599
_refine_ls_number_restraints     228
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0734P)²+2.3877P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1562
_reflns_number_gt                7707
_reflns_number_total             10599
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717165j.txt
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7201848
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
I1 I 0.70459(4) 0.05255(3) 0.75795(3) 0.06458(14) Uani 1 1 d . . .
I2 I 0.94533(4) 0.22001(5) 0.76438(3) 0.08020(16) Uani 1 1 d . . .
Cu1 Cu 0.81235(7) 0.21578(6) 0.67539(4) 0.0649(2) Uani 1 1 d . . .
Cu2 Cu 0.74806(6) 0.16163(6) 0.84408(4) 0.0613(2) Uani 1 1 d . . .
Cl1 Cl 0.6753(4) 0.7086(3) -0.0723(2) 0.1283(14) Uani 0.843(8) 1 d PDU A 1
Cl2 Cl 0.7753(2) 0.5906(2) -0.2076(3) 0.1055(13) Uani 0.843(8) 1 d PDU A 1
Cl3 Cl 0.5734(3) 0.7849(3) -0.2199(3) 0.1018(11) Uani 0.843(8) 1 d PDU A 1
Cl4 Cl 0.6340(3) 0.7339(3) 0.2825(3) 0.1329(17) Uani 0.733(6) 1 d PDU B 1
Cl5 Cl 0.7617(4) 0.6350(3) 0.4183(2) 0.1179(14) Uani 0.733(6) 1 d PDU B 1
Cl6 Cl 0.8543(6) 0.5635(5) 0.2587(4) 0.1207(18) Uani 0.733(6) 1 d PDU B 1
Cl1' Cl 0.6365(19) 0.7645(19) -0.0448(13) 0.143(8) Uani 0.157(8) 1 d PDU A 2
Cl2' Cl 0.7616(13) 0.5892(12) -0.1345(16) 0.117(7) Uani 0.157(8) 1 d PDU A 2
Cl3' Cl 0.5543(16) 0.7575(19) -0.1813(16) 0.130(9) Uani 0.157(8) 1 d PDU A 2
Cl4' Cl 0.6362(8) 0.7033(9) 0.3845(9) 0.145(5) Uani 0.267(6) 1 d PDU B 2
Cl5' Cl 0.8567(10) 0.5996(8) 0.4313(7) 0.125(4) Uani 0.267(6) 1 d PDU B 2
Cl6' Cl 0.8272(15) 0.573(2) 0.2776(13) 0.146(7) Uani 0.267(6) 1 d PDU B 2
S1 S 1.01158(14) 0.28133(15) 0.25213(9) 0.0637(4) Uani 1 1 d . . .
S2 S 1.0930(2) 0.2204(2) -0.03473(13) 0.1120(9) Uani 1 1 d . . .
S3 S 0.69354(17) 0.37923(15) 0.10505(14) 0.0873(5) Uani 1 1 d . . .
S4 S 0.66570(14) -0.01787(14) 1.27257(9) 0.0627(4) Uani 1 1 d . . .
S5 S 0.74792(16) -0.10743(15) 1.55683(11) 0.0741(4) Uani 1 1 d . . .
S6 S 0.59970(15) 0.29210(14) 1.41059(14) 0.0783(5) Uani 1 1 d . . .
N1 N 0.8961(4) 0.2083(4) 0.5495(3) 0.0586(11) Uani 1 1 d . . .
N2 N 0.3933(4) 0.6964(4) 0.1404(3) 0.0556(11) Uani 1 1 d . . .
N3 N 0.7462(4) 0.0801(4) 0.9747(3) 0.0572(11) Uani 1 1 d . . .
N4 N 0.3099(4) 0.6228(4) 1.3543(3) 0.0570(11) Uani 1 1 d . . .
C1 C 0.8859(5) 0.1421(5) 0.5102(4) 0.0629(14) Uani 1 1 d . . .
H1 H 0.8545 0.0817 0.5451 0.075 Uiso 1 1 calc R . .
C2 C 0.9196(5) 0.1577(5) 0.4200(4) 0.0616(14) Uani 1 1 d . . .
H2 H 0.9105 0.1090 0.3954 0.074 Uiso 1 1 calc R . .
C3 C 0.9671(4) 0.2473(5) 0.3667(4) 0.0542(12) Uani 1 1 d . . .
C4 C 0.9822(5) 0.3125(5) 0.4086(4) 0.0594(13) Uani 1 1 d . . .
H4 H 1.0181 0.3703 0.3760 0.071 Uiso 1 1 calc R . .
C5 C 0.9446(5) 0.2925(5) 0.4978(4) 0.0613(14) Uani 1 1 d . . .
H5 H 0.9531 0.3398 0.5240 0.074 Uiso 1 1 calc R . .
C6 C 0.9604(5) 0.1945(6) 0.2203(4) 0.0661(15) Uani 1 1 d . . .
H6A H 0.9983 0.1139 0.2435 0.079 Uiso 1 1 calc R . .
H6B H 0.8771 0.2079 0.2437 0.079 Uiso 1 1 calc R . .
C7 C 0.9873(5) 0.2254(6) 0.1238(4) 0.0654(16) Uani 1 1 d . . .
C8 C 1.0797(6) 0.1616(6) 0.0751(5) 0.080(2) Uani 1 1 d . . .
H8 H 1.1301 0.0929 0.0997 0.096 Uiso 1 1 calc R . .
C9 C 0.9753(7) 0.3342(7) -0.0183(5) 0.102(3) Uani 1 1 d . . .
H9 H 0.9469 0.3944 -0.0636 0.122 Uiso 1 1 calc R . .
C10 C 0.9280(6) 0.3275(6) 0.0674(5) 0.0764(19) Uani 1 1 d . . .
C11 C 0.8210(6) 0.4150(7) 0.1002(6) 0.090(2) Uani 1 1 d . . .
H11A H 0.8205 0.4910 0.0609 0.108 Uiso 1 1 calc R . .
H11B H 0.8205 0.4148 0.1583 0.108 Uiso 1 1 calc R . .
C12 C 0.5798(5) 0.5030(5) 0.1223(4) 0.0604(14) Uani 1 1 d . . .
C13 C 0.4755(5) 0.5181(5) 0.1053(4) 0.0663(15) Uani 1 1 d . . .
H13 H 0.4660 0.4631 0.0875 0.080 Uiso 1 1 calc R . .
C14 C 0.3862(5) 0.6148(5) 0.1149(4) 0.0664(15) Uani 1 1 d . . .
H14 H 0.3166 0.6238 0.1028 0.080 Uiso 1 1 calc R . .
C15 C 0.4927(5) 0.6807(5) 0.1570(4) 0.0652(15) Uani 1 1 d . . .
H15 H 0.4995 0.7368 0.1753 0.078 Uiso 1 1 calc R . .
C16 C 0.5890(5) 0.5853(6) 0.1488(4) 0.0720(17) Uani 1 1 d . . .
H16 H 0.6577 0.5783 0.1612 0.086 Uiso 1 1 calc R . .
C17 C 0.8125(6) 0.0923(5) 1.0156(4) 0.0632(14) Uani 1 1 d . . .
H17 H 0.8751 0.1211 0.9811 0.076 Uiso 1 1 calc R . .
C18 C 0.7944(5) 0.0652(5) 1.1053(4) 0.0599(13) Uani 1 1 d . . .
H18 H 0.8429 0.0761 1.1305 0.072 Uiso 1 1 calc R . .
C19 C 0.7024(5) 0.0214(4) 1.1572(3) 0.0523(12) Uani 1 1 d . . .
C20 C 0.6344(5) 0.0057(5) 1.1156(4) 0.0606(14) Uani 1 1 d . . .
H20 H 0.5727 -0.0253 1.1482 0.073 Uiso 1 1 calc R . .
C21 C 0.6600(5) 0.0368(5) 1.0247(4) 0.0648(15) Uani 1 1 d . . .
H21 H 0.6134 0.0266 0.9974 0.078 Uiso 1 1 calc R . .
C22 C 0.7534(5) 0.0385(5) 1.3015(4) 0.0584(13) Uani 1 1 d . . .
H22A H 0.8353 0.0063 1.2774 0.070 Uiso 1 1 calc R . .
H22B H 0.7339 0.1213 1.2779 0.070 Uiso 1 1 calc R . .
C23 C 0.7286(5) 0.0062(4) 1.4003(4) 0.0527(12) Uani 1 1 d . . .
C24 C 0.7967(5) -0.0885(5) 1.4457(4) 0.0591(13) Uani 1 1 d . . .
H24 H 0.8624 -0.1378 1.4196 0.071 Uiso 1 1 calc R . .
C25 C 0.6344(5) 0.0142(6) 1.5415(4) 0.0676(15) Uani 1 1 d . . .
H25 H 0.5797 0.0420 1.5874 0.081 Uiso 1 1 calc R . .
C26 C 0.6323(5) 0.0651(5) 1.4569(4) 0.0555(13) Uani 1 1 d . . .
C27 C 0.5442(5) 0.1750(5) 1.4252(5) 0.0674(16) Uani 1 1 d . . .
H27A H 0.4702 0.1804 1.4680 0.081 Uiso 1 1 calc R . .
H27B H 0.5328 0.1782 1.3699 0.081 Uiso 1 1 calc R . .
C28 C 0.3057(5) 0.5280(5) 1.3455(4) 0.0637(14) Uani 1 1 d . . .
H28 H 0.2433 0.5320 1.3262 0.076 Uiso 1 1 calc R . .
C29 C 0.3895(6) 0.4220(5) 1.3634(4) 0.0692(16) Uani 1 1 d . . .
H29 H 0.3806 0.3569 1.3588 0.083 Uiso 1 1 calc R . .
C30 C 0.4841(5) 0.4156(5) 1.3877(4) 0.0572(13) Uani 1 1 d . . .
C31 C 0.4889(5) 0.5167(5) 1.3955(4) 0.0656(15) Uani 1 1 d . . .
H31 H 0.5519 0.5167 1.4118 0.079 Uiso 1 1 calc R . .
C32 C 0.4010(6) 0.6152(5) 1.3792(4) 0.0672(15) Uani 1 1 d . . .
H32 H 0.4056 0.6808 1.3862 0.081 Uiso 1 1 calc R . .
C33 C 0.7025(6) 0.7230(5) -0.1844(4) 0.079(2) Uani 0.843(8) 1 d PDU A 1
H33 H 0.7524 0.7740 -0.2166 0.094 Uiso 0.843(8) 1 calc PR A 1
C34 C 0.7724(6) 0.6768(7) 0.3049(5) 0.088(3) Uani 0.733(6) 1 d PDU B 1
H34 H 0.8120 0.7371 0.2777 0.106 Uiso 0.733(6) 1 calc PR B 1
C33' C 0.6781(16) 0.7322(14) -0.1452(14) 0.069(12) Uani 0.157(8) 1 d PDU A 2
H33' H 0.7249 0.7820 -0.1888 0.083 Uiso 0.157(8) 1 calc PR A 2
C34' C 0.7869(10) 0.6635(17) 0.3448(9) 0.127(15) Uani 0.267(6) 1 d PDU B 2
H34' H 0.8104 0.7332 0.3090 0.152 Uiso 0.267(6) 1 calc PR B 2
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'
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'
I I -0.4742 1.8119 '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
Cu2 I1 Cu1 57.77(2) . . ?
Cu1 I2 Cu2 58.02(2) . . ?
N1 Cu1 N4 98.02(18) . 2_667 ?
N1 Cu1 Cu2 162.28(14) . . ?
N4 Cu1 Cu2 99.58(12) 2_667 . ?
N1 Cu1 I2 113.65(14) . . ?
N4 Cu1 I2 110.00(13) 2_667 . ?
Cu2 Cu1 I2 61.66(3) . . ?
N1 Cu1 I1 110.63(15) . . ?
N4 Cu1 I1 110.19(14) 2_667 . ?
Cu2 Cu1 I1 60.93(3) . . ?
I2 Cu1 I1 113.30(3) . . ?
N3 Cu2 N2 98.26(17) . 2_666 ?
N3 Cu2 Cu1 161.99(13) . . ?
N2 Cu2 Cu1 99.40(12) 2_666 . ?
N3 Cu2 I1 115.83(14) . . ?
N2 Cu2 I1 108.40(13) 2_666 . ?
Cu1 Cu2 I1 61.30(3) . . ?
N3 Cu2 I2 109.40(14) . . ?
N2 Cu2 I2 111.61(14) 2_666 . ?
Cu1 Cu2 I2 60.33(3) . . ?
I1 Cu2 I2 112.50(3) . . ?
C3 S1 C6 105.4(3) . . ?
C8 S2 C9 91.4(3) . . ?
C12 S3 C11 102.5(3) . . ?
C19 S4 C22 104.2(3) . . ?
C24 S5 C25 90.8(3) . . ?
C30 S6 C27 104.1(3) . . ?
C1 N1 C5 116.9(5) . . ?
C1 N1 Cu1 124.8(4) . . ?
C5 N1 Cu1 116.8(4) . . ?
C15 N2 C14 116.5(5) . . ?
C15 N2 Cu2 122.5(4) . 2_666 ?
C14 N2 Cu2 121.0(4) . 2_666 ?
C21 N3 C17 116.8(5) . . ?
C21 N3 Cu2 119.2(4) . . ?
C17 N3 Cu2 122.1(4) . . ?
C32 N4 C28 116.6(5) . . ?
C32 N4 Cu1 118.6(4) . 2_667 ?
C28 N4 Cu1 124.6(4) . 2_667 ?
N1 C1 C2 123.6(5) . . ?
C1 C2 C3 119.1(5) . . ?
C4 C3 C2 116.8(5) . . ?
C4 C3 S1 117.9(4) . . ?
C2 C3 S1 125.3(4) . . ?
C5 C4 C3 120.2(6) . . ?
N1 C5 C4 123.3(5) . . ?
C7 C6 S1 108.3(5) . . ?
C8 C7 C10 110.5(6) . . ?
C8 C7 C6 123.2(6) . . ?
C10 C7 C6 126.2(5) . . ?
C7 C8 S2 113.0(5) . . ?
C10 C9 S2 112.5(5) . . ?
C9 C10 C7 112.6(5) . . ?
C9 C10 C11 123.4(6) . . ?
C7 C10 C11 123.9(6) . . ?
C10 C11 S3 108.6(5) . . ?
C16 C12 C13 118.1(5) . . ?
C16 C12 S3 124.6(5) . . ?
C13 C12 S3 117.3(5) . . ?
C14 C13 C12 119.3(6) . . ?
N2 C14 C13 123.6(6) . . ?
N2 C15 C16 124.1(6) . . ?
C12 C16 C15 118.3(6) . . ?
N3 C17 C18 124.2(6) . . ?
C17 C18 C19 118.4(5) . . ?
C18 C19 C20 118.0(5) . . ?
C18 C19 S4 124.9(4) . . ?
C20 C19 S4 117.1(4) . . ?
C21 C20 C19 118.7(6) . . ?
N3 C21 C20 123.9(6) . . ?
C23 C22 S4 107.6(4) . . ?
C24 C23 C26 112.2(5) . . ?
C24 C23 C22 121.4(5) . . ?
C26 C23 C22 126.3(5) . . ?
C23 C24 S5 112.1(4) . . ?
C26 C25 S5 113.1(5) . . ?
C25 C26 C23 111.7(5) . . ?
C25 C26 C27 123.9(5) . . ?
C23 C26 C27 124.2(5) . . ?
C26 C27 S6 107.4(4) . . ?
N4 C28 C29 123.8(6) . . ?
C30 C29 C28 119.0(6) . . ?
C29 C30 C31 116.8(5) . . ?
C29 C30 S6 126.0(5) . . ?
C31 C30 S6 117.2(4) . . ?
C32 C31 C30 119.9(6) . . ?
N4 C32 C31 123.8(6) . . ?
Cl3 C33 Cl1 110.5(4) . . ?
Cl3 C33 Cl2 110.5(4) . . ?
Cl1 C33 Cl2 111.1(4) . . ?
Cl6 C34 Cl5 111.5(4) . . ?
Cl6 C34 Cl4 110.7(4) . . ?
Cl5 C34 Cl4 110.6(4) . . ?
Cl1' C33' Cl3' 109.7(7) . . ?
Cl1' C33' Cl2' 110.3(7) . . ?
Cl3' C33' Cl2' 110.2(7) . . ?
Cl5' C34' Cl4' 110.6(7) . . ?
Cl5' C34' Cl6' 111.5(7) . . ?
Cl4' C34' Cl6' 110.5(7) . . ?
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
I1 Cu2 2.6522(8) . ?
I1 Cu1 2.6616(9) . ?
I2 Cu1 2.6293(9) . ?
I2 Cu2 2.6633(9) . ?
Cu1 N1 2.041(4) . ?
Cu1 N4 2.104(4) 2_667 ?
Cu1 Cu2 2.5668(10) . ?
Cu2 N3 2.053(4) . ?
Cu2 N2 2.073(4) 2_666 ?
Cl1 C33 1.744(6) . ?
Cl2 C33 1.748(6) . ?
Cl3 C33 1.738(6) . ?
Cl4 C34 1.749(6) . ?
Cl5 C34 1.748(6) . ?
Cl6 C34 1.738(6) . ?
Cl1' C33' 1.746(8) . ?
Cl2' C33' 1.747(8) . ?
Cl3' C33' 1.749(8) . ?
Cl4' C34' 1.744(8) . ?
Cl5' C34' 1.738(8) . ?
Cl6' C34' 1.744(8) . ?
S1 C3 1.744(6) . ?
S1 C6 1.792(6) . ?
S2 C8 1.693(7) . ?
S2 C9 1.701(7) . ?
S3 C12 1.763(5) . ?
S3 C11 1.816(8) . ?
S4 C19 1.752(5) . ?
S4 C22 1.803(6) . ?
S5 C24 1.708(6) . ?
S5 C25 1.709(6) . ?
S6 C30 1.754(5) . ?
S6 C27 1.818(6) . ?
N1 C1 1.323(7) . ?
N1 C5 1.338(8) . ?
N2 C15 1.312(7) . ?
N2 C14 1.324(7) . ?
N2 Cu2 2.073(4) 2_666 ?
N3 C21 1.312(8) . ?
N3 C17 1.333(8) . ?
N4 C32 1.318(8) . ?
N4 C28 1.320(7) . ?
N4 Cu1 2.104(4) 2_667 ?
C1 C2 1.385(8) . ?
C2 C3 1.390(8) . ?
C3 C4 1.380(8) . ?
C4 C5 1.364(8) . ?
C6 C7 1.469(9) . ?
C7 C8 1.366(8) . ?
C7 C10 1.433(9) . ?
C9 C10 1.342(10) . ?
C10 C11 1.503(8) . ?
C12 C16 1.356(8) . ?
C12 C13 1.378(9) . ?
C13 C14 1.367(8) . ?
C15 C16 1.396(8) . ?
C17 C18 1.371(8) . ?
C18 C19 1.381(8) . ?
C19 C20 1.385(8) . ?
C20 C21 1.381(8) . ?
C22 C23 1.504(7) . ?
C23 C24 1.349(7) . ?
C23 C26 1.429(7) . ?
C25 C26 1.333(8) . ?
C26 C27 1.499(8) . ?
C28 C29 1.399(8) . ?
C29 C30 1.360(8) . ?
C30 C31 1.398(8) . ?
C31 C32 1.363(8) . ?
