#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:45:04 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229946 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/70/7047069.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_7047069
loop_
_publ_author_name
'Truccolo, Giada'
'Tessari, Zeno'
'Tessarolo, Jacopo'
'Quici, Silvio'
'Armelao, Lidia'
'Rancan, Marzio'
_publ_section_title
;
 A Cu(ii) metallocycle for the reversible self-assembly of
 coordination-driven polyrotaxane-like architectures.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12079
_journal_page_last               12084
_journal_paper_doi               10.1039/c8dt02693a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C31 H22 Cu O4, C H Cl3'
_chemical_formula_sum            'C32 H23 Cl3 Cu O4'
_chemical_formula_weight         641.39
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-05-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2018-05-18 deposited with the CCDC.
2018-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                111.662(5)
_cell_angle_beta                 96.458(5)
_cell_angle_gamma                100.561(5)
_cell_formula_units_Z            2
_cell_length_a                   9.9134(6)
_cell_length_b                   11.5595(7)
_cell_length_c                   13.3769(7)
_cell_measurement_reflns_used    4450
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.0510
_cell_measurement_theta_min      2.7940
_cell_volume                     1373.03(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 16.1274
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -34.00   50.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5219   57.0000  -30.0000 168

#__ type_ start__ end____ width___ exp.time_
  2 omega  -10.00   22.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5219  -99.0000  -60.0000 64

#__ type_ start__ end____ width___ exp.time_
  3 omega    9.00   40.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5219  -38.0000  -30.0000 62

#__ type_ start__ end____ width___ exp.time_
  4 omega   -9.00   88.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5219   77.0000 -120.0000 194

#__ type_ start__ end____ width___ exp.time_
  5 omega  -49.00   -3.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5219  -38.0000  -30.0000 92

#__ type_ start__ end____ width___ exp.time_
  6 omega  -53.00  -25.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5219  -27.0000 -175.0000 56

#__ type_ start__ end____ width___ exp.time_
  7 omega    9.00   44.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5219  -27.0000 -175.0000 70

#__ type_ start__ end____ width___ exp.time_
  8 omega  -25.00   60.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5219  -99.0000  120.0000 170
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0551062000
_diffrn_orient_matrix_UB_12      -0.0316706000
_diffrn_orient_matrix_UB_13      -0.0015776000
_diffrn_orient_matrix_UB_21      -0.0497270000
_diffrn_orient_matrix_UB_22      -0.0599953000
_diffrn_orient_matrix_UB_23      -0.0204396000
_diffrn_orient_matrix_UB_31      0.0014262000
_diffrn_orient_matrix_UB_32      -0.0055876000
_diffrn_orient_matrix_UB_33      -0.0544655000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11096
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.436
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.125
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       needle
_exptl_crystal_F_000             654
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.100
_refine_diff_density_min         -1.841
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5574
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0732
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1349P)²+3.2967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2161
_refine_ls_wR_factor_ref         0.2332
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4567
_reflns_number_total             5574
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt02693a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7047069--7047074.cif.'
_cod_database_code               7047069
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Cu2 O8 C20 H20 Cl3'
_chemical_oxdiff_usercomment     'Cu36 DCM/MeOH'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.946
_shelx_estimated_absorpt_t_min   0.729
_reflns_odcompleteness_completeness 99.25
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Cl2 \\sim Cl3 \\sim C014 \\sim Cl1 \\sim H014: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
3. Rigid body (RIGU) restrains
 Cl2, Cl3, C014, Cl1, H014
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4.a Ternary CH refined with riding coordinates:
 C014(H014)
4.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B)
4.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C21(H21), C8(H8), C19(H19), C24(H24), C27(H27), C31(H31),
 C6(H6), C22(H22), C2(H2), C18(H18), C3(H3), C30(H30), C11(H11), C29(H29),
 C4(H4), C12(H12), C28(H28), C5(H5)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cu1 Cu 0.30374(6) 0.49626(5) 0.92625(4) 0.0226(2) Uani 1 1 d . .
Cl3 Cl 0.27144(19) 0.23245(17) 0.51641(13) 0.0527(4) Uani 1 1 d . U
O1 O 0.1913(4) 0.5834(3) 1.0211(3) 0.0263(7) Uani 1 1 d . .
O3 O 0.5821(4) 0.5886(3) 0.1684(3) 0.0256(7) Uani 1 1 d . .
O4 O 0.6948(4) 0.6082(3) -0.0084(3) 0.0247(7) Uani 1 1 d . .
O2 O 0.2947(4) 0.5939(3) 0.8385(3) 0.0257(7) Uani 1 1 d . .
Cl1 Cl 0.1685(5) 0.4498(3) 0.5219(3) 0.1387(14) Uani 1 1 d . U
C25 C 0.6342(5) 0.7011(4) 0.0090(4) 0.0222(9) Uani 1 1 d . .
C7 C 0.1293(5) 0.6656(4) 1.0097(4) 0.0226(9) Uani 1 1 d . .
C26 C 0.6628(5) 0.7762(5) -0.0601(4) 0.0245(10) Uani 1 1 d . .
C14 C 0.3500(5) 0.8048(5) 0.6468(4) 0.0270(10) Uani 1 1 d . .
H14 H 0.4343 0.8222 0.6246 0.032 Uiso 1 1 calc R .
C10 C 0.2205(5) 0.7291(5) 0.7620(4) 0.0248(10) Uani 1 1 d . .
C23 C 0.5317(5) 0.6817(4) 0.1642(4) 0.0220(9) Uani 1 1 d . .
C15 C 0.3439(5) 0.7528(5) 0.7241(4) 0.0256(10) Uani 1 1 d . .
H15 H 0.4232 0.7331 0.7514 0.031 Uiso 1 1 calc R .
C9 C 0.2162(5) 0.6723(5) 0.8451(4) 0.0249(10) Uani 1 1 d . .
C13 C 0.2334(5) 0.8319(5) 0.6011(4) 0.0265(10) Uani 1 1 d . .
C17 C 0.3134(5) 0.8343(5) 0.4244(4) 0.0258(10) Uani 1 1 d . .
C20 C 0.4521(5) 0.7351(4) 0.2509(4) 0.0223(9) Uani 1 1 d . .
C1 C 0.0507(5) 0.7214(5) 1.0978(4) 0.0247(10) Uani 1 1 d . .
C21 C 0.3875(5) 0.6576(5) 0.2992(4) 0.0266(10) Uani 1 1 d . .
H21 H 0.3917 0.5720 0.2741 0.032 Uiso 1 1 calc R .
C8 C 0.1333(5) 0.7069(5) 0.9237(4) 0.0282(10) Uani 1 1 d . .
H8 H 0.0768 0.7613 0.9186 0.034 Uiso 1 1 calc R .
C19 C 0.4456(6) 0.8637(5) 0.2906(4) 0.0293(11) Uani 1 1 d . .
H19 H 0.4867 0.9172 0.2591 0.035 Uiso 1 1 calc R .
Cl2 Cl 0.4233(7) 0.4734(5) 0.5223(5) 0.185(2) Uani 1 1 d . U
C24 C 0.5498(5) 0.7352(5) 0.0866(4) 0.0274(10) Uani 1 1 d . .
H24 H 0.5023 0.7977 0.0869 0.033 Uiso 1 1 calc R .
C27 C 0.6448(5) 0.9002(5) -0.0307(4) 0.0305(11) Uani 1 1 d . .
H27 H 0.6133 0.9388 0.0336 0.037 Uiso 1 1 calc R .
C31 C 0.7119(5) 0.7210(5) -0.1560(4) 0.0274(10) Uani 1 1 d . .
H31 H 0.7276 0.6393 -0.1753 0.033 Uiso 1 1 calc R .
C6 C -0.0049(6) 0.8273(5) 1.1076(4) 0.0316(11) Uani 1 1 d . .
H6 H 0.0050 0.8648 1.0573 0.038 Uiso 1 1 calc R .
C22 C 0.3172(5) 0.7046(5) 0.3838(4) 0.0281(10) Uani 1 1 d . .
H22 H 0.2728 0.6504 0.4134 0.034 Uiso 1 1 calc R .
C2 C 0.0323(5) 0.6650(5) 1.1733(4) 0.0304(11) Uani 1 1 d . .
H2 H 0.0682 0.5944 1.1674 0.036 Uiso 1 1 calc R .
C18 C 0.3779(6) 0.9117(5) 0.3767(4) 0.0306(11) Uani 1 1 d . .
H18 H 0.3759 0.9978 0.4031 0.037 Uiso 1 1 calc R .
C16 C 0.2365(6) 0.8910(5) 0.5164(4) 0.0317(11) Uani 1 1 d . .
H16A H 0.2798 0.9820 0.5543 0.038 Uiso 1 1 calc R .
H16B H 0.1407 0.8821 0.4838 0.038 Uiso 1 1 calc R .
C3 C -0.0388(6) 0.7136(6) 1.2564(5) 0.0395(13) Uani 1 1 d . .
H3 H -0.0506 0.6756 1.3061 0.047 Uiso 1 1 calc R .
C30 C 0.7377(5) 0.7867(6) -0.2233(4) 0.0331(11) Uani 1 1 d . .
H30 H 0.7673 0.7478 -0.2885 0.040 Uiso 1 1 calc R .
C11 C 0.1040(5) 0.7592(6) 0.7186(4) 0.0329(12) Uani 1 1 d . .
H11 H 0.0211 0.7464 0.7437 0.039 Uiso 1 1 calc R .
C29 C 0.7193(6) 0.9094(6) -0.1933(5) 0.0360(12) Uani 1 1 d . .
H29 H 0.7375 0.9537 -0.2378 0.043 Uiso 1 1 calc R .
C4 C -0.0929(6) 0.8197(6) 1.2659(5) 0.0414(14) Uani 1 1 d . .
H4 H -0.1410 0.8522 1.3217 0.050 Uiso 1 1 calc R .
C12 C 0.1101(6) 0.8079(6) 0.6385(4) 0.0332(12) Uani 1 1 d . .
H12 H 0.0302 0.8249 0.6091 0.040 Uiso 1 1 calc R .
C28 C 0.6735(6) 0.9671(5) -0.0966(5) 0.0364(12) Uani 1 1 d . .
H28 H 0.6622 1.0504 -0.0759 0.044 Uiso 1 1 calc R .
C5 C -0.0749(6) 0.8763(6) 1.1923(5) 0.0390(13) Uani 1 1 d . .
H5 H -0.1098 0.9478 1.1993 0.047 Uiso 1 1 calc R .
C014 C 0.3056(10) 0.4023(7) 0.5823(6) 0.0665(17) Uani 1 1 d . U
H014 H 0.3260 0.4379 0.6627 0.080 Uiso 1 1 calc R U
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'
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'
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
O1 Cu1 O3 179.16(14) . 2_666
O4 Cu1 O1 86.78(13) 2_666 .
O4 Cu1 O3 93.80(13) 2_666 2_666
O4 Cu1 O2 177.05(15) 2_666 .
O2 Cu1 O1 93.62(13) . .
O2 Cu1 O3 85.82(13) . 2_666
C7 O1 Cu1 126.4(3) . .
C23 O3 Cu1 126.0(3) . 2_666
C25 O4 Cu1 126.0(3) . 2_666
C9 O2 Cu1 125.4(3) . .
O4 C25 C26 114.8(4) . .
O4 C25 C24 124.8(4) . .
C24 C25 C26 120.4(4) . .
O1 C7 C1 115.4(4) . .
O1 C7 C8 124.4(4) . .
C8 C7 C1 120.2(4) . .
C27 C26 C25 122.4(4) . .
C27 C26 C31 118.7(4) . .
C31 C26 C25 118.9(4) . .
C15 C14 H14 119.2 . .
C15 C14 C13 121.5(4) . .
C13 C14 H14 119.2 . .
C15 C10 C9 120.0(4) . .
C11 C10 C15 117.8(4) . .
C11 C10 C9 122.2(4) . .
O3 C23 C20 115.4(4) . .
O3 C23 C24 124.7(4) . .
C24 C23 C20 119.9(4) . .
C14 C15 C10 121.0(4) . .
C14 C15 H15 119.5 . .
C10 C15 H15 119.5 . .
O2 C9 C10 114.9(4) . .
O2 C9 C8 124.8(4) . .
C8 C9 C10 120.3(4) . .
C14 C13 C16 123.0(4) . .
C14 C13 C12 117.6(4) . .
C12 C13 C16 119.3(4) . .
C22 C17 C16 122.0(4) . .
C18 C17 C22 118.7(4) . .
C18 C17 C16 119.4(4) . .
C21 C20 C23 119.6(4) . .
C21 C20 C19 118.2(4) . .
C19 C20 C23 122.1(4) . .
C6 C1 C7 122.8(4) . .
C2 C1 C7 118.3(4) . .
C2 C1 C6 118.9(4) . .
C20 C21 H21 119.1 . .
C22 C21 C20 121.7(4) . .
C22 C21 H21 119.1 . .
C7 C8 H8 117.7 . .
C9 C8 C7 124.6(4) . .
C9 C8 H8 117.7 . .
C20 C19 H19 119.9 . .
C18 C19 C20 120.2(4) . .
C18 C19 H19 119.9 . .
C014 Cl2 Cl2 163.7(7) . 2_666
C25 C24 C23 124.4(4) . .
C25 C24 H24 117.8 . .
C23 C24 H24 117.8 . .
C26 C27 H27 119.7 . .
C28 C27 C26 120.7(5) . .
C28 C27 H27 119.7 . .
C26 C31 H31 119.7 . .
C30 C31 C26 120.7(5) . .
C30 C31 H31 119.7 . .
C1 C6 H6 119.9 . .
C5 C6 C1 120.2(5) . .
C5 C6 H6 119.9 . .
C17 C22 H22 120.2 . .
C21 C22 C17 119.7(4) . .
C21 C22 H22 120.2 . .
C1 C2 H2 119.8 . .
C3 C2 C1 120.4(5) . .
C3 C2 H2 119.8 . .
C17 C18 C19 121.5(4) . .
C17 C18 H18 119.3 . .
C19 C18 H18 119.3 . .
C13 C16 C17 116.0(4) . .
C13 C16 H16A 108.3 . .
C13 C16 H16B 108.3 . .
C17 C16 H16A 108.3 . .
C17 C16 H16B 108.3 . .
H16A C16 H16B 107.4 . .
C2 C3 H3 119.9 . .
C2 C3 C4 120.2(5) . .
C4 C3 H3 119.9 . .
C31 C30 H30 120.0 . .
C29 C30 C31 119.9(5) . .
C29 C30 H30 120.0 . .
C10 C11 H11 119.6 . .
C12 C11 C10 120.8(4) . .
C12 C11 H11 119.6 . .
C30 C29 H29 119.9 . .
C30 C29 C28 120.1(4) . .
C28 C29 H29 119.9 . .
C3 C4 H4 120.1 . .
C5 C4 C3 119.9(5) . .
C5 C4 H4 120.1 . .
C13 C12 H12 119.4 . .
C11 C12 C13 121.3(4) . .
C11 C12 H12 119.4 . .
C27 C28 H28 120.1 . .
C29 C28 C27 119.9(5) . .
C29 C28 H28 120.1 . .
C6 C5 H5 119.8 . .
C4 C5 C6 120.4(5) . .
C4 C5 H5 119.8 . .
Cl3 C014 H014 115.5 . .
Cl1 C014 Cl3 107.2(5) . .
Cl1 C014 H014 115.5 . .
Cl2 C014 Cl3 110.0(4) . .
Cl2 C014 Cl1 90.2(4) . .
Cl2 C014 H014 115.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.912(3) .
Cu1 O3 1.912(3) 2_666
Cu1 O4 1.910(3) 2_666
Cu1 O2 1.911(3) .
Cl3 C014 1.778(8) .
O1 C7 1.266(5) .
O3 Cu1 1.912(3) 2_666
O3 C23 1.284(5) .
O4 Cu1 1.911(3) 2_666
O4 C25 1.285(5) .
O2 C9 1.285(5) .
Cl1 C014 1.776(9) .
C25 C26 1.500(6) .
C25 C24 1.396(6) .
C7 C1 1.497(6) .
C7 C8 1.402(6) .
C26 C27 1.391(7) .
C26 C31 1.393(7) .
C14 H14 0.9300 .
C14 C15 1.376(6) .
C14 C13 1.387(7) .
C10 C15 1.396(6) .
C10 C9 1.485(6) .
C10 C11 1.392(7) .
C23 C20 1.485(6) .
C23 C24 1.402(6) .
C15 H15 0.9300 .
C9 C8 1.394(6) .
C13 C16 1.524(6) .
C13 C12 1.392(7) .
C17 C22 1.404(7) .
C17 C18 1.385(7) .
C17 C16 1.525(6) .
C20 C21 1.393(6) .
C20 C19 1.398(6) .
C1 C6 1.401(7) .
C1 C2 1.400(7) .
C21 H21 0.9300 .
C21 C22 1.387(6) .
C8 H8 0.9300 .
C19 H19 0.9300 .
C19 C18 1.387(7) .
Cl2 Cl2 1.783(10) 2_666
Cl2 C014 1.740(9) .
C24 H24 0.9300 .
C27 H27 0.9300 .
C27 C28 1.390(7) .
C31 H31 0.9300 .
C31 C30 1.393(7) .
C6 H6 0.9300 .
C6 C5 1.390(7) .
C22 H22 0.9300 .
C2 H2 0.9300 .
C2 C3 1.381(7) .
C18 H18 0.9300 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C3 H3 0.9300 .
C3 C4 1.397(9) .
C30 H30 0.9300 .
C30 C29 1.377(8) .
C11 H11 0.9300 .
C11 C12 1.384(7) .
C29 H29 0.9300 .
C29 C28 1.389(8) .
C4 H4 0.9300 .
C4 C5 1.379(8) .
C12 H12 0.9300 .
C28 H28 0.9300 .
C5 H5 0.9300 .
C014 H014 0.9800 .
