#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/34/4113448.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_4113448
loop_
_publ_author_name
'Imma Ratera'
'Daniel Ruiz-Molina'
'Franz Renz'
'Jürgen Ensling'
'Klaus Wurst'
'Concepció Rovira'
'Philipp Gütlich'
'Jaume Veciana'
_publ_section_title
;
 A New Valence Tautomerism Example in an Electroactive Ferrocene
 Substituted Triphenylmethyl Radical
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1462
_journal_page_last               1463
_journal_paper_doi               10.1021/ja0282590
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C31.5 H12 Cl15 Fe'
_chemical_formula_weight         978.01
_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                109.200(2)
_cell_angle_beta                 97.008(3)
_cell_angle_gamma                102.408(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8771(4)
_cell_length_b                   14.4198(8)
_cell_length_c                   15.5546(7)
_cell_measurement_reflns_used    9365
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.0
_cell_measurement_theta_min      1.0
_cell_volume                     1795.89(16)
_computing_data_collection       'Kappa CCD'
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Kappa CCD'
_diffrn_measurement_method       'phi- and omega-scans'
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7774
_diffrn_reflns_theta_full        22.00
_diffrn_reflns_theta_max         22.00
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.562
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_description       plate
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         4408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0425
_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)+(0.0592P)²+1.4128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1137
_reflns_number_gt                3461
_reflns_number_total             4408
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0282590-2_s1.cif
_cod_data_source_block           an
_cod_original_cell_volume        1795.89(15)
_cod_original_formula_sum        'C31.50 H12 Cl15 Fe'
_cod_database_code               4113448
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
Fe1 Fe 1.28819(10) 0.43671(7) 0.32466(6) 0.0673(3) Uani 1 1 d . . .
Cl1 Cl 0.71347(17) 0.48048(10) 0.12938(10) 0.0647(4) Uani 1 1 d . . .
Cl2 Cl 0.58155(16) 0.63144(10) 0.06818(8) 0.0567(4) Uani 1 1 d . . .
Cl3 Cl 0.87679(14) 0.93082(10) 0.40140(7) 0.0482(3) Uani 1 1 d . . .
Cl4 Cl 0.98001(16) 0.77548(11) 0.46855(8) 0.0573(4) Uani 1 1 d . . .
Cl5 Cl 0.39117(13) 0.84448(11) 0.07462(8) 0.0542(4) Uani 1 1 d . . .
Cl6 Cl 0.43495(16) 0.87339(12) -0.10842(8) 0.0624(4) Uani 1 1 d . . .
Cl7 Cl 0.76139(18) 0.89207(12) -0.16392(9) 0.0677(4) Uani 1 1 d . . .
Cl8 Cl 1.04022(15) 0.86569(11) -0.03964(9) 0.0596(4) Uani 1 1 d . . .
Cl9 Cl 1.00894(13) 0.85571(11) 0.15266(9) 0.0512(4) Uani 1 1 d . . .
Cl10 Cl 0.40586(15) 0.77399(11) 0.27729(10) 0.0586(4) Uani 1 1 d . . .
Cl11 Cl 0.27213(17) 0.93313(14) 0.40529(11) 0.0827(5) Uani 1 1 d . . .
Cl12 Cl 0.4099(2) 1.16356(15) 0.44548(12) 0.0961(6) Uani 1 1 d . . .
Cl13 Cl 0.69877(19) 1.23490(11) 0.36380(10) 0.0690(4) Uani 1 1 d . . .
Cl14 Cl 0.84727(14) 1.07697(10) 0.24478(8) 0.0496(3) Uani 1 1 d . . .
Cl15 Cl 0.9949(12) 0.6009(7) 0.0050(8) 0.190(4) Uani 0.50 1 d P . .
Cl16 Cl 0.9193(8) 0.4010(6) -0.0691(4) 0.130(2) Uani 0.50 1 d P . .
C1 C 1.3471(10) 0.5125(6) 0.2385(6) 0.096(2) Uani 1 1 d . A .
H1 H 1.2875 0.5509 0.2184 0.116 Uiso 1 1 calc . . .
C2 C 1.4651(10) 0.5481(6) 0.3179(7) 0.115(3) Uani 1 1 d . A .
H2 H 1.5011 0.6155 0.3611 0.138 Uiso 1 1 calc . . .
C3 C 1.5223(9) 0.4643(7) 0.3225(7) 0.121(3) Uani 1 1 d . A .
H3 H 1.6028 0.4667 0.3691 0.146 Uiso 1 1 calc . . .
C4 C 1.4399(10) 0.3805(6) 0.2474(7) 0.103(2) Uani 1 1 d . A .
H4 H 1.4524 0.3145 0.2337 0.124 Uiso 1 1 calc . . .
C5 C 1.3336(10) 0.4088(7) 0.1941(6) 0.102(2) Uani 1 1 d . A .
H5 H 1.2643 0.3653 0.1377 0.122 Uiso 1 1 calc . . .
C13 C 0.8542(5) 0.6337(4) 0.2939(3) 0.0433(12) Uani 1 1 d . . .
C14 C 0.7611(5) 0.6068(4) 0.2052(3) 0.0407(12) Uani 1 1 d . . .
C15 C 0.7045(5) 0.6755(4) 0.1768(3) 0.0366(11) Uani 1 1 d . . .
C16 C 0.7370(5) 0.7791(3) 0.2350(3) 0.0302(11) Uani 1 1 d . . .
C17 C 0.8227(5) 0.8052(3) 0.3258(3) 0.0330(11) Uani 1 1 d . . .
C18 C 0.8784(5) 0.7352(4) 0.3547(3) 0.0359(11) Uani 1 1 d . . .
C19 C 0.6852(4) 0.8533(3) 0.2025(3) 0.0314(11) Uani 1 1 d . . .
C20 C 0.7023(5) 0.8558(3) 0.1102(3) 0.0308(10) Uani 1 1 d . . .
C21 C 0.5768(5) 0.8602(4) 0.0497(3) 0.0354(11) Uani 1 1 d . . .
C22 C 0.5947(5) 0.8687(4) -0.0359(3) 0.0417(12) Uani 1 1 d . . .
C23 C 0.7378(6) 0.8734(4) -0.0613(3) 0.0419(12) Uani 1 1 d . . .
C24 C 0.8625(5) 0.8647(4) -0.0048(3) 0.0402(12) Uani 1 1 d . . .
C25 C 0.8454(5) 0.8567(3) 0.0801(3) 0.0346(11) Uani 1 1 d . . .
C26 C 0.6196(5) 0.9304(3) 0.2629(3) 0.0308(10) Uani 1 1 d . . .
C27 C 0.4919(5) 0.9006(4) 0.3021(3) 0.0403(12) Uani 1 1 d . . .
C28 C 0.4283(5) 0.9726(4) 0.3588(3) 0.0480(14) Uani 1 1 d . . .
C29 C 0.4907(6) 1.0752(4) 0.3765(3) 0.0512(14) Uani 1 1 d . . .
C30 C 0.6173(6) 1.1067(4) 0.3392(3) 0.0453(13) Uani 1 1 d . . .
C31 C 0.6799(5) 1.0341(4) 0.2830(3) 0.0346(11) Uani 1 1 d . . .
C32 C 1.066(2) 0.498(3) 0.0358(17) 0.133(7) Uani 0.50 1 d P . .
C6 C 1.2513(14) 0.5037(11) 0.4486(12) 0.071(5) Uani 0.60 1 d P A 1
H6 H 1.3118 0.5676 0.4920 0.085 Uiso 0.60 1 calc P B 1
C7 C 1.2801(17) 0.4110(17) 0.4420(16) 0.066(5) Uani 0.60 1 d P A 1
H7 H 1.3596 0.4025 0.4821 0.079 Uiso 0.60 1 calc P C 1
C8 C 1.1618(9) 0.3238(6) 0.3587(7) 0.083(2) Uani 0.60 1 d P A 1
H8 H 1.1555 0.2538 0.3355 0.100 Uiso 0.60 1 calc P D 1
C9 C 1.0640(19) 0.3782(17) 0.3261(13) 0.060(5) Uani 0.60 1 d P A 1
H9 H 0.9761 0.3485 0.2762 0.072 Uiso 0.60 1 calc P E 1
C10 C 1.1241(16) 0.4888(12) 0.3838(14) 0.060(4) Uani 0.60 1 d P A 1
C11 C 1.0574(11) 0.5697(7) 0.3679(7) 0.065(3) Uani 0.60 1 d P A 1
H11 H 1.1250 0.6363 0.3939 0.078 Uiso 0.60 1 calc P F 1
C12 C 0.9192(7) 0.5606(5) 0.3232(4) 0.0573(15) Uani 0.60 1 d P A 1
H12 H 0.8478 0.4960 0.3064 0.069 Uiso 0.60 1 calc P G 1
C6A C 1.137(5) 0.466(3) 0.428(2) 0.115(14) Uani 0.40 1 d P A 2
H6A H 1.1488 0.5277 0.4771 0.138 Uiso 0.40 1 calc P H 2
C7A C 1.198(4) 0.387(3) 0.434(2) 0.087(9) Uani 0.40 1 d P A 2
H7A H 1.2562 0.3851 0.4878 0.105 Uiso 0.40 1 calc P I 2
C8A C 1.1618(9) 0.3238(6) 0.3587(7) 0.083(2) Uani 0.40 1 d P A 2
H8A H 1.1986 0.2653 0.3470 0.100 Uiso 0.40 1 calc P J 2
C9A C 1.060(4) 0.335(3) 0.283(2) 0.107(14) Uani 0.40 1 d P A 2
H9A H 1.0155 0.2904 0.2214 0.128 Uiso 0.40 1 calc P K 2
C10A C 1.052(3) 0.437(3) 0.3337(19) 0.062(6) Uani 0.40 1 d P A 2
C11A C 0.9562(19) 0.4879(14) 0.2870(10) 0.072(5) Uani 0.40 1 d P A 2
H11A H 0.9232 0.4574 0.2219 0.086 Uiso 0.40 1 calc P L 2
C12A C 0.9192(7) 0.5606(5) 0.3232(4) 0.0573(15) Uani 0.40 1 d P A 2
H12A H 0.9347 0.5776 0.3879 0.069 Uiso 0.40 1 calc P M 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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
C6 Fe1 C10 40.1(8) . .
C6 Fe1 C7 41.2(8) . .
C10 Fe1 C7 69.1(8) . .
C6 Fe1 C9 71.6(7) . .
C10 Fe1 C9 44.1(7) . .
C7 Fe1 C9 71.2(6) . .
C6 Fe1 C8 74.1(5) . .
C10 Fe1 C8 73.2(5) . .
C7 Fe1 C8 45.3(6) . .
C9 Fe1 C8 42.0(6) . .
C6 Fe1 C2 100.7(5) . .
C10 Fe1 C2 113.4(5) . .
C7 Fe1 C2 121.0(6) . .
C9 Fe1 C2 152.2(7) . .
C8 Fe1 C2 163.3(4) . .
C6 Fe1 C4 147.3(5) . .
C10 Fe1 C4 172.5(7) . .
C7 Fe1 C4 117.5(7) . .
C9 Fe1 C4 132.7(7) . .
C8 Fe1 C4 108.4(3) . .
C2 Fe1 C4 67.2(3) . .
C6 Fe1 C3 112.1(5) . .
C10 Fe1 C3 145.9(5) . .
C7 Fe1 C3 102.8(5) . .
C9 Fe1 C3 166.7(7) . .
C8 Fe1 C3 125.5(3) . .
C2 Fe1 C3 41.0(3) . .
C4 Fe1 C3 38.9(3) . .
C6 Fe1 C1 123.1(5) . .
C10 Fe1 C1 107.6(6) . .
C7 Fe1 C1 159.1(6) . .
C9 Fe1 C1 121.7(6) . .
C8 Fe1 C1 155.2(4) . .
C2 Fe1 C1 39.9(3) . .
C4 Fe1 C1 67.7(3) . .
C3 Fe1 C1 67.9(3) . .
C6 Fe1 C5 163.1(5) . .
C10 Fe1 C5 132.8(7) . .
C7 Fe1 C5 154.8(7) . .
C9 Fe1 C5 114.1(6) . .
C8 Fe1 C5 121.2(4) . .
C2 Fe1 C5 66.6(4) . .
C4 Fe1 C5 39.9(3) . .
C3 Fe1 C5 66.4(4) . .
C1 Fe1 C5 40.0(3) . .
C6 Fe1 C9A 91.4(7) . .
C10 Fe1 C9A 63.8(8) . .
C7 Fe1 C9A 82.2(10) . .
C9 Fe1 C9A 20.6(6) . .
C8 Fe1 C9A 41.5(10) . .
C2 Fe1 C9A 155.1(11) . .
C4 Fe1 C9A 112.3(7) . .
C3 Fe1 C9A 149.9(8) . .
C1 Fe1 C9A 115.6(11) . .
C5 Fe1 C9A 96.5(8) . .
Cl16 Cl15 C32 97.1(13) 2_765 2_765
Cl16 Cl15 C32 44.6(8) 2_765 .
C32 Cl15 C32 53.5(15) 2_765 .
Cl15 Cl16 C32 97.1(10) 2_765 2_765
Cl15 Cl16 C32 43.8(8) 2_765 .
C32 Cl16 C32 54.3(14) 2_765 .
C2 C1 C5 106.9(7) . .
C2 C1 Fe1 69.8(5) . .
C5 C1 Fe1 70.2(4) . .
C1 C2 C3 108.0(7) . .
C1 C2 Fe1 70.4(4) . .
C3 C2 Fe1 69.7(5) . .
C4 C3 C2 107.7(8) . .
C4 C3 Fe1 70.4(5) . .
C2 C3 Fe1 69.2(5) . .
C3 C4 C5 108.6(8) . .
C3 C4 Fe1 70.7(5) . .
C5 C4 Fe1 70.4(4) . .
C4 C5 C1 108.7(8) . .
C4 C5 Fe1 69.6(5) . .
C1 C5 Fe1 69.7(5) . .
C14 C13 C18 115.6(4) . .
C14 C13 C12 122.6(5) . .
C18 C13 C12 121.8(5) . .
C15 C14 C13 122.7(4) . .
C15 C14 Cl1 119.0(3) . .
C13 C14 Cl1 118.3(4) . .
C14 C15 C16 122.1(4) . .
C14 C15 Cl2 118.3(3) . .
C16 C15 Cl2 119.6(3) . .
C17 C16 C15 115.5(4) . .
C17 C16 C19 122.7(4) . .
C15 C16 C19 121.9(4) . .
C18 C17 C16 122.2(4) . .
C18 C17 Cl3 118.0(3) . .
C16 C17 Cl3 119.5(4) . .
C17 C18 C13 121.7(4) . .
C17 C18 Cl4 118.2(3) . .
C13 C18 Cl4 120.1(4) . .
C16 C19 C20 121.0(3) . .
C16 C19 C26 120.6(3) . .
C20 C19 C26 118.4(4) . .
C21 C20 C25 117.1(4) . .
C21 C20 C19 120.9(3) . .
C25 C20 C19 122.0(4) . .
C20 C21 C22 121.3(4) . .
C20 C21 Cl5 120.2(3) . .
C22 C21 Cl5 118.3(3) . .
C23 C22 C21 120.0(4) . .
C23 C22 Cl6 120.6(3) . .
C21 C22 Cl6 119.3(3) . .
C22 C23 C24 120.1(4) . .
C22 C23 Cl7 119.4(4) . .
C24 C23 Cl7 120.5(3) . .
C23 C24 C25 120.0(4) . .
C23 C24 Cl8 119.8(3) . .
C25 C24 Cl8 120.3(4) . .
C24 C25 C20 121.5(4) . .
C24 C25 Cl9 118.4(3) . .
C20 C25 Cl9 120.0(3) . .
C31 C26 C27 117.4(4) . .
C31 C26 C19 122.0(4) . .
C27 C26 C19 120.6(4) . .
C28 C27 C26 121.1(5) . .
C28 C27 Cl10 118.5(4) . .
C26 C27 Cl10 120.4(3) . .
C29 C28 C27 119.8(4) . .
C29 C28 Cl11 120.5(4) . .
C27 C28 Cl11 119.7(4) . .
C28 C29 C30 120.3(4) . .
C28 C29 Cl12 119.5(4) . .
C30 C29 Cl12 120.2(4) . .
C29 C30 C31 119.3(5) . .
C29 C30 Cl13 120.4(4) . .
C31 C30 Cl13 120.3(4) . .
C26 C31 C30 122.1(4) . .
C26 C31 Cl14 119.8(3) . .
C30 C31 Cl14 117.9(4) . .
Cl15 C32 Cl16 161.7(17) 2_765 2_765
Cl15 C32 C32 84(2) 2_765 2_765
Cl16 C32 C32 80(2) 2_765 2_765
Cl15 C32 Cl16 39.1(9) 2_765 .
Cl16 C32 Cl16 125.7(14) 2_765 .
C32 C32 Cl16 45.3(17) 2_765 .
Cl15 C32 Cl15 126.5(15) 2_765 .
Cl16 C32 Cl15 38.3(8) 2_765 .
C32 C32 Cl15 43.0(16) 2_765 .
Cl16 C32 Cl15 87.9(9) . .
C10 C6 C7 110.2(13) . .
C10 C6 Fe1 70.5(10) . .
C7 C6 Fe1 70.5(11) . .
C6 C7 C8 109.9(15) . .
C6 C7 Fe1 68.2(12) . .
C8 C7 Fe1 68.9(9) . .
C9 C8 C7 101.6(13) . .
C9 C8 Fe1 67.7(6) . .
C7 C8 Fe1 65.8(9) . .
C8 C9 C10 109.2(12) . .
C8 C9 Fe1 70.3(7) . .
C10 C9 Fe1 67.1(8) . .
C6 C10 C9 109.1(14) . .
C6 C10 C11 126.2(13) . .
C9 C10 C11 124.5(16) . .
C6 C10 Fe1 69.4(8) . .
C9 C10 Fe1 68.9(8) . .
C11 C10 Fe1 125.5(12) . .
C12 C11 C10 128.8(10) . .
C11 C12 C13 131.3(7) . .
C7A C6A C10A 109(3) . .
C7A C6A Fe1 72.4(18) . .
C10A C6A Fe1 67.2(13) . .
C6A C7A Fe1 71.4(17) . .
C10A C9A Fe1 70.5(19) . .
C9A C10A C6A 107(2) . .
C9A C10A C11A 120(3) . .
C6A C10A C11A 133(3) . .
C9A C10A Fe1 69.5(19) . .
C6A C10A Fe1 73.9(17) . .
C11A C10A Fe1 124.7(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C6 1.955(16) .
Fe1 C10 1.968(14) .
Fe1 C7 1.98(2) .
Fe1 C9 1.994(15) .
Fe1 C8 2.029(7) .
Fe1 C2 2.031(8) .
Fe1 C4 2.034(8) .
Fe1 C3 2.037(9) .
Fe1 C1 2.038(8) .
Fe1 C5 2.044(8) .
Fe1 C9A 2.11(4) .
Cl1 C14 1.738(5) .
Cl2 C15 1.730(4) .
Cl3 C17 1.727(4) .
Cl4 C18 1.731(4) .
Cl5 C21 1.723(4) .
Cl6 C22 1.729(5) .
Cl7 C23 1.733(5) .
Cl8 C24 1.728(4) .
Cl9 C25 1.732(4) .
Cl10 C27 1.712(5) .
Cl11 C28 1.716(5) .
Cl12 C29 1.724(5) .
Cl13 C30 1.726(5) .
Cl14 C31 1.734(4) .
Cl15 Cl16 1.190(10) 2_765
Cl15 C32 1.31(3) 2_765
Cl15 C32 1.91(3) .
Cl16 Cl15 1.190(10) 2_765
Cl16 C32 1.35(3) 2_765
Cl16 C32 1.87(3) .
C1 C2 1.387(11) .
C1 C5 1.397(11) .
C2 C3 1.425(11) .
C3 C4 1.357(11) .
C4 C5 1.392(11) .
C13 C14 1.404(6) .
C13 C18 1.410(7) .
C13 C12 1.470(7) .
C14 C15 1.370(7) .
C15 C16 1.412(6) .
C16 C17 1.406(6) .
C16 C19 1.457(6) .
C17 C18 1.387(6) .
C19 C20 1.473(6) .
C19 C26 1.478(6) .
C20 C21 1.395(6) .
C20 C25 1.405(6) .
C21 C22 1.401(6) .
C22 C23 1.371(6) .
C23 C24 1.381(7) .
C24 C25 1.387(6) .
C26 C31 1.388(6) .
C26 C27 1.404(6) .
C27 C28 1.395(6) .
C28 C29 1.383(7) .
C29 C30 1.385(7) .
C30 C31 1.392(6) .
C32 Cl15 1.31(3) 2_765
C32 Cl16 1.35(3) 2_765
C32 C32 1.54(4) 2_765
C6 C10 1.35(3) .
C6 C7 1.39(3) .
C7 C8 1.55(2) .
C8 C9 1.44(2) .
C9 C10 1.49(2) .
C10 C11 1.49(2) .
C11 C12 1.291(11) .
C6A C7A 1.38(5) .
C6A C10A 1.45(4) .
C9A C10A 1.45(4) .
C10A C11A 1.50(3) .
