#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:44:32 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179153 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/14/4311438.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_4311438
loop_
_publ_author_name
'Juan Qiao'
'Li D. Wang'
'Lian Duan'
'Yang Li'
'De Q. Zhang'
'Yong Qiu'
_publ_contact_author
;
Yong Qiu
;
_publ_contact_author_address
;
Dr Yong Qiu
organic optoelectronic Laboratory
Chemistry Department
Tsinghua University
Beijing
100084
P.R.China
;
_publ_contact_author_email       'qiuy@mail.tsinghua.edu.cn '
_publ_contact_author_fax         '0086 010 62795137 '
_publ_contact_author_phone       '0086 010 62788802 '
_publ_section_title
;
 Synthesis, Crystal Structure, and Luminescent Properties of a Binuclear
 Gallium Complex with Mixed Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5096
_journal_page_last               5102
_journal_paper_doi               10.1021/ic049603s
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety
;
(Ga (C9 H6 N O) (O C6 H5 CH N C6 H5 O))2
;
_chemical_formula_sum            'C44 H30 Ga2 N4 O6'
_chemical_formula_weight         850.16
_chemical_name_systematic
;
dimer of (salicylidene o-hydoxyanillino)(8-hydroxy-
quinolino)gallium
;
_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                103.461(15)
_cell_angle_beta                 100.070(7)
_cell_angle_gamma                96.107(18)
_cell_formula_units_Z            2
_cell_length_a                   11.357(3)
_cell_length_b                   12.945(3)
_cell_length_c                   12.947(3)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.2
_cell_measurement_theta_min      3.3
_cell_volume                     1801.0(8)
_computing_cell_refinement       'XSCANS (Bruker, 1997)'
_computing_data_collection       'XSCANS (Bruker, 1997)'
_computing_data_reduction        'XSCANS (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldick, 1995)'
_computing_publication_material  'SHELXTL (Sheldick, 1995)'
_computing_structure_refinement  'SHELXTL (Sheldick, 1995)'
_computing_structure_solution    'SHELXTL (Sheldick, 1995)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ω-scan
_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  0.0498
_diffrn_reflns_av_sigmaI/netI    0.1282
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6655
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        +-4.1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.554
_exptl_absorpt_correction_T_max  0.41724
_exptl_absorpt_correction_T_min  0.35017
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North, et al., 1968'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       0.0007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         6281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1502
_refine_ls_R_factor_gt           0.0627
_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)+(0.0010P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1290
_reflns_number_gt                3188
_reflns_number_total             6281
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049603ssi20040608_090236.cif
_cod_data_source_block           qiaoj-1
_cod_original_cell_volume        1801.1(7)
_cod_database_code               4311438
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
Ga1 Ga 0.21903(7) 0.32236(6) 0.26862(7) 0.0484(3) Uani 1 1 d . . .
Ga2 Ga 0.35996(7) 0.28562(6) 0.07026(6) 0.0449(3) Uani 1 1 d . . .
O1 O 0.0823(4) 0.2276(4) 0.2823(4) 0.0540(13) Uani 1 1 d . . .
O2 O 0.5342(4) 0.3170(3) 0.0846(3) 0.0457(12) Uani 1 1 d . . .
O3 O 0.1955(4) 0.2427(4) 0.1062(4) 0.0466(12) Uani 1 1 d . . .
O4 O 0.2527(4) 0.4223(4) 0.4065(4) 0.0548(14) Uani 1 1 d . . .
O5 O 0.3070(4) 0.2164(4) -0.0797(4) 0.0529(13) Uani 1 1 d . . .
O6 O 0.3755(4) 0.3750(4) 0.2264(4) 0.0478(13) Uani 1 1 d . . .
N1 N 0.3144(6) 0.2152(4) 0.3300(4) 0.0448(15) Uani 1 1 d . . .
N2 N 0.4048(5) 0.1429(4) 0.1030(4) 0.0428(14) Uani 1 1 d . . .
N3 N 0.1088(6) 0.4129(5) 0.2008(5) 0.0571(17) Uani 1 1 d . . .
N4 N 0.3456(5) 0.4346(5) 0.0448(5) 0.0502(16) Uani 1 1 d . . .
C1 C 0.4321(7) 0.2140(6) 0.3539(6) 0.056(2) Uani 1 1 d . . .
H1A H 0.4846 0.2701 0.3452 0.067 Uiso 1 1 calc R . .
C2 C 0.4813(8) 0.1312(7) 0.3919(6) 0.066(2) Uani 1 1 d . . .
H2A H 0.5646 0.1324 0.4091 0.080 Uiso 1 1 calc R . .
C3 C 0.4021(8) 0.0488(6) 0.4027(6) 0.068(2) Uani 1 1 d . . .
H3A H 0.4321 -0.0091 0.4233 0.082 Uiso 1 1 calc R . .
C4 C 0.2754(8) 0.0496(6) 0.3832(5) 0.054(2) Uani 1 1 d . . .
C5 C 0.2370(7) 0.1349(5) 0.3450(5) 0.0424(18) Uani 1 1 d . . .
C6 C 0.1127(7) 0.1447(6) 0.3200(5) 0.050(2) Uani 1 1 d . . .
C7 C 0.0309(7) 0.0655(6) 0.3371(6) 0.062(2) Uani 1 1 d . . .
H7A H -0.0515 0.0693 0.3227 0.074 Uiso 1 1 calc R . .
C8 C 0.0702(9) -0.0177(7) 0.3750(7) 0.075(3) Uani 1 1 d . . .
H8A H 0.0127 -0.0687 0.3857 0.090 Uiso 1 1 calc R . .
C9 C 0.1889(9) -0.0300(6) 0.3980(6) 0.073(3) Uani 1 1 d . . .
H9A H 0.2122 -0.0884 0.4225 0.088 Uiso 1 1 calc R . .
C10 C 0.3326(7) 0.0554(5) 0.1046(5) 0.0459(18) Uani 1 1 d . . .
H10A H 0.2493 0.0542 0.0937 0.055 Uiso 1 1 calc R . .
C11 C 0.3826(7) -0.0355(5) 0.1230(5) 0.0505(19) Uani 1 1 d . . .
H11A H 0.3321 -0.0967 0.1237 0.061 Uiso 1 1 calc R . .
C12 C 0.5059(7) -0.0339(5) 0.1400(5) 0.051(2) Uani 1 1 d . . .
H12A H 0.5384 -0.0939 0.1527 0.062 Uiso 1 1 calc R . .
C13 C 0.5830(7) 0.0579(5) 0.1384(5) 0.0453(18) Uani 1 1 d . . .
C14 C 0.5273(6) 0.1458(5) 0.1177(5) 0.0388(17) Uani 1 1 d . . .
C15 C 0.5947(6) 0.2420(5) 0.1092(5) 0.0435(18) Uani 1 1 d . . .
C16 C 0.7192(7) 0.2455(6) 0.1258(6) 0.055(2) Uani 1 1 d . . .
H16A H 0.7667 0.3072 0.1222 0.066 Uiso 1 1 calc R . .
C17 C 0.7755(7) 0.1612(6) 0.1473(6) 0.057(2) Uani 1 1 d . . .
H17A H 0.8595 0.1683 0.1587 0.069 Uiso 1 1 calc R . .
C18 C 0.7114(7) 0.0678(6) 0.1524(5) 0.053(2) Uani 1 1 d . . .
H18A H 0.7510 0.0112 0.1648 0.064 Uiso 1 1 calc R . .
C19 C 0.0964(7) 0.2626(6) 0.0465(6) 0.0428(17) Uani 1 1 d . . .
C20 C 0.0470(7) 0.3570(6) 0.0892(6) 0.0512(19) Uani 1 1 d . . .
C21 C -0.0537(7) 0.3834(7) 0.0271(8) 0.071(3) Uani 1 1 d . . .
H21A H -0.0856 0.4450 0.0541 0.085 Uiso 1 1 calc R . .
C22 C -0.1049(8) 0.3180(9) -0.0735(8) 0.081(3) Uani 1 1 d . . .
H22A H -0.1707 0.3372 -0.1147 0.097 Uiso 1 1 calc R . .
C23 C -0.0629(8) 0.2257(9) -0.1157(7) 0.082(3) Uani 1 1 d . . .
H23A H -0.1013 0.1808 -0.1830 0.098 Uiso 1 1 calc R . .
C24 C 0.0390(7) 0.2003(7) -0.0553(6) 0.068(2) Uani 1 1 d . . .
H24A H 0.0696 0.1388 -0.0849 0.081 Uiso 1 1 calc R . .
C25 C 0.0874(8) 0.5028(7) 0.2480(7) 0.070(2) Uani 1 1 d . . .
H25A H 0.0347 0.5366 0.2084 0.084 Uiso 1 1 calc R . .
C26 C 0.1392(7) 0.5571(6) 0.3595(6) 0.057(2) Uani 1 1 d . . .
C27 C 0.2151(7) 0.5143(6) 0.4316(6) 0.054(2) Uani 1 1 d . . .
C28 C 0.2526(8) 0.5785(6) 0.5372(7) 0.070(2) Uani 1 1 d . . .
H28A H 0.3044 0.5538 0.5869 0.084 Uiso 1 1 calc R . .
C29 C 0.2170(10) 0.6761(7) 0.5715(8) 0.093(3) Uani 1 1 d . . .
H29A H 0.2449 0.7158 0.6431 0.111 Uiso 1 1 calc R . .
C30 C 0.1402(10) 0.7165(8) 0.5010(9) 0.098(3) Uani 1 1 d . . .
H30A H 0.1156 0.7826 0.5251 0.118 Uiso 1 1 calc R . .
C31 C 0.1014(9) 0.6595(7) 0.3975(8) 0.085(3) Uani 1 1 d . . .
H31A H 0.0497 0.6864 0.3498 0.102 Uiso 1 1 calc R . .
C32 C 0.2788(7) 0.3717(6) -0.1495(6) 0.0516(19) Uani 1 1 d . . .
C33 C 0.2737(6) 0.2615(6) -0.1610(6) 0.0458(18) Uani 1 1 d . . .
C34 C 0.2357(7) 0.1925(6) -0.2656(6) 0.059(2) Uani 1 1 d . . .
H34A H 0.2310 0.1186 -0.2752 0.071 Uiso 1 1 calc R . .
C35 C 0.2054(7) 0.2334(7) -0.3540(7) 0.069(2) Uani 1 1 d . . .
H35A H 0.1800 0.1865 -0.4228 0.083 Uiso 1 1 calc R . .
C36 C 0.2119(8) 0.3428(7) -0.3424(7) 0.078(3) Uani 1 1 d . . .
H36A H 0.1914 0.3696 -0.4028 0.093 Uiso 1 1 calc R . .
C37 C 0.2486(7) 0.4108(6) -0.2416(7) 0.069(2) Uani 1 1 d . . .
H37A H 0.2538 0.4845 -0.2335 0.083 Uiso 1 1 calc R . .
C38 C 0.3215(7) 0.4516(6) -0.0463(7) 0.063(2) Uani 1 1 d . . .
H38A H 0.3319 0.5231 -0.0489 0.075 Uiso 1 1 calc R . .
C39 C 0.3905(6) 0.5209(6) 0.1441(6) 0.0464(18) Uani 1 1 d . . .
C40 C 0.4067(6) 0.4824(5) 0.2378(6) 0.0409(17) Uani 1 1 d . . .
C41 C 0.4533(6) 0.5542(6) 0.3365(6) 0.054(2) Uani 1 1 d . . .
H41A H 0.4658 0.5297 0.3989 0.064 Uiso 1 1 calc R . .
C42 C 0.4817(8) 0.6617(7) 0.3441(7) 0.077(3) Uani 1 1 d . . .
H42A H 0.5149 0.7099 0.4110 0.093 Uiso 1 1 calc R . .
C43 C 0.4600(8) 0.6974(6) 0.2506(8) 0.071(3) Uani 1 1 d . . .
H43A H 0.4752 0.7708 0.2564 0.085 Uiso 1 1 calc R . .
C44 C 0.4175(7) 0.6295(6) 0.1513(6) 0.059(2) Uani 1 1 d . . .
H44A H 0.4066 0.6550 0.0894 0.071 Uiso 1 1 calc R . .
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'
Ga Ga 0.2307 1.6083 '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
O4 Ga1 O1 100.6(2) . . ?
O4 Ga1 N3 92.7(2) . . ?
O1 Ga1 N3 91.7(2) . . ?
O4 Ga1 O6 94.79(19) . . ?
O1 Ga1 O6 160.96(19) . . ?
N3 Ga1 O6 98.8(2) . . ?
O4 Ga1 N1 91.6(2) . . ?
O1 Ga1 N1 82.3(2) . . ?
N3 Ga1 N1 173.2(2) . . ?
O6 Ga1 N1 86.1(2) . . ?
O4 Ga1 O3 167.13(19) . . ?
O1 Ga1 O3 90.27(18) . . ?
N3 Ga1 O3 80.0(2) . . ?
O6 Ga1 O3 76.10(17) . . ?
N1 Ga1 O3 96.8(2) . . ?
O5 Ga2 O2 102.3(2) . . ?
O5 Ga2 O6 165.2(2) . . ?
O2 Ga2 O6 90.04(18) . . ?
O5 Ga2 N4 92.5(2) . . ?
O2 Ga2 N4 89.0(2) . . ?
O6 Ga2 N4 79.4(2) . . ?
O5 Ga2 O3 93.46(19) . . ?
O2 Ga2 O3 160.24(18) . . ?
O6 Ga2 O3 76.39(17) . . ?
N4 Ga2 O3 102.2(2) . . ?
O5 Ga2 N2 91.1(2) . . ?
O2 Ga2 N2 81.8(2) . . ?
O6 Ga2 N2 98.85(19) . . ?
N4 Ga2 N2 170.7(2) . . ?
O3 Ga2 N2 86.2(2) . . ?
C6 O1 Ga1 113.8(4) . . ?
C15 O2 Ga2 115.0(4) . . ?
C19 O3 Ga2 118.2(4) . . ?
C19 O3 Ga1 112.0(4) . . ?
Ga2 O3 Ga1 103.0(2) . . ?
C27 O4 Ga1 127.2(5) . . ?
C33 O5 Ga2 127.8(4) . . ?
C40 O6 Ga1 118.9(4) . . ?
C40 O6 Ga2 112.7(4) . . ?
Ga1 O6 Ga2 104.1(2) . . ?
C1 N1 C5 119.1(6) . . ?
C1 N1 Ga1 130.6(5) . . ?
C5 N1 Ga1 110.3(5) . . ?
C10 N2 C14 120.9(6) . . ?
C10 N2 Ga2 129.4(5) . . ?
C14 N2 Ga2 109.5(4) . . ?
C25 N3 C20 122.1(7) . . ?
C25 N3 Ga1 125.7(6) . . ?
C20 N3 Ga1 112.0(5) . . ?
C38 N4 C39 122.9(7) . . ?
C38 N4 Ga2 123.9(6) . . ?
C39 N4 Ga2 112.2(4) . . ?
N1 C1 C2 122.7(7) . . ?
C3 C2 C1 117.5(8) . . ?
C2 C3 C4 121.7(7) . . ?
C5 C4 C9 119.6(8) . . ?
C5 C4 C3 115.7(7) . . ?
C9 C4 C3 124.7(8) . . ?
N1 C5 C4 123.2(7) . . ?
N1 C5 C6 115.0(6) . . ?
C4 C5 C6 121.8(7) . . ?
O1 C6 C7 124.8(7) . . ?
O1 C6 C5 118.6(6) . . ?
C7 C6 C5 116.7(7) . . ?
C8 C7 C6 120.8(8) . . ?
C9 C8 C7 123.8(8) . . ?
C8 C9 C4 117.3(8) . . ?
N2 C10 C11 119.9(7) . . ?
C12 C11 C10 120.3(7) . . ?
C11 C12 C13 120.3(7) . . ?
C12 C13 C14 116.8(7) . . ?
C12 C13 C18 125.3(7) . . ?
C14 C13 C18 117.9(6) . . ?
N2 C14 C13 121.7(6) . . ?
N2 C14 C15 115.8(6) . . ?
C13 C14 C15 122.4(7) . . ?
O2 C15 C16 126.3(6) . . ?
O2 C15 C14 117.8(6) . . ?
C16 C15 C14 115.8(7) . . ?
C17 C16 C15 122.7(7) . . ?
C18 C17 C16 121.8(7) . . ?
C17 C18 C13 119.3(7) . . ?
O3 C19 C24 124.8(7) . . ?
O3 C19 C20 118.1(6) . . ?
C24 C19 C20 117.1(7) . . ?
C21 C20 C19 119.9(7) . . ?
C21 C20 N3 127.4(8) . . ?
C19 C20 N3 112.6(6) . . ?
C22 C21 C20 119.6(8) . . ?
C23 C22 C21 122.3(9) . . ?
C22 C23 C24 118.4(8) . . ?
C19 C24 C23 122.7(8) . . ?
N3 C25 C26 124.1(9) . . ?
C27 C26 C25 124.8(8) . . ?
C27 C26 C31 120.2(8) . . ?
C25 C26 C31 114.9(8) . . ?
O4 C27 C28 118.8(8) . . ?
O4 C27 C26 125.4(8) . . ?
C28 C27 C26 115.8(8) . . ?
C29 C28 C27 123.1(9) . . ?
C28 C29 C30 120.8(9) . . ?
C31 C30 C29 119.4(10) . . ?
C30 C31 C26 120.7(9) . . ?
C33 C32 C37 119.8(7) . . ?
C33 C32 C38 123.5(7) . . ?
C37 C32 C38 116.6(7) . . ?
O5 C33 C32 124.6(7) . . ?
O5 C33 C34 117.1(7) . . ?
C32 C33 C34 118.2(7) . . ?
C35 C34 C33 120.5(7) . . ?
C34 C35 C36 121.1(8) . . ?
C37 C36 C35 119.1(8) . . ?
C36 C37 C32 121.2(8) . . ?
N4 C38 C32 127.0(8) . . ?
C44 C39 C40 120.8(7) . . ?
C44 C39 N4 126.7(6) . . ?
C40 C39 N4 112.5(6) . . ?
O6 C40 C41 123.0(6) . . ?
O6 C40 C39 118.4(6) . . ?
C41 C40 C39 118.7(6) . . ?
C42 C41 C40 120.9(7) . . ?
C41 C42 C43 118.9(8) . . ?
C44 C43 C42 122.4(8) . . ?
C43 C44 C39 118.3(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
Ga1 O4 1.895(5) . ?
Ga1 O1 1.934(4) . ?
Ga1 N3 2.029(6) . ?
Ga1 O6 2.044(4) . ?
Ga1 N1 2.064(5) . ?
Ga1 O3 2.072(4) . ?
Ga2 O5 1.898(5) . ?
Ga2 O2 1.944(4) . ?
Ga2 O6 2.049(5) . ?
Ga2 N4 2.050(6) . ?
Ga2 O3 2.053(4) . ?
Ga2 N2 2.084(5) . ?
O1 C6 1.332(8) . ?
O2 C15 1.314(7) . ?
O3 C19 1.335(8) . ?
O4 C27 1.297(8) . ?
O5 C33 1.337(7) . ?
O6 C40 1.364(7) . ?
N1 C1 1.321(8) . ?
N1 C5 1.361(8) . ?
N2 C10 1.333(7) . ?
N2 C14 1.366(8) . ?
N3 C25 1.253(9) . ?
N3 C20 1.467(9) . ?
N4 C38 1.238(8) . ?
N4 C39 1.464(8) . ?
C1 C2 1.407(9) . ?
C2 C3 1.370(10) . ?
C3 C4 1.418(10) . ?
C4 C5 1.392(9) . ?
C4 C9 1.416(10) . ?
C5 C6 1.418(9) . ?
C6 C7 1.392(9) . ?
C7 C8 1.368(10) . ?
C8 C9 1.364(11) . ?
C10 C11 1.410(9) . ?
C11 C12 1.376(9) . ?
C12 C13 1.406(9) . ?
C13 C14 1.415(9) . ?
C13 C18 1.426(9) . ?
C14 C15 1.428(8) . ?
C15 C16 1.386(9) . ?
C16 C17 1.381(9) . ?
C17 C18 1.365(9) . ?
C19 C24 1.381(9) . ?
C19 C20 1.433(9) . ?
C20 C21 1.401(10) . ?
C21 C22 1.367(11) . ?
C22 C23 1.365(11) . ?
C23 C24 1.393(11) . ?
C25 C26 1.437(10) . ?
C26 C27 1.408(10) . ?
C26 C31 1.440(10) . ?
C27 C28 1.391(10) . ?
C28 C29 1.367(10) . ?
C29 C30 1.382(12) . ?
C30 C31 1.340(11) . ?
C32 C33 1.393(9) . ?
C32 C37 1.404(9) . ?
C32 C38 1.454(10) . ?
C33 C34 1.402(9) . ?
C34 C35 1.376(9) . ?
C35 C36 1.382(10) . ?
C36 C37 1.360(10) . ?
C39 C44 1.385(9) . ?
C39 C40 1.406(9) . ?
C40 C41 1.372(9) . ?
C41 C42 1.371(10) . ?
C42 C43 1.385(10) . ?
C43 C44 1.352(10) . ?
