#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:26:07 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180393 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/62/7206244.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_7206244
loop_
_publ_author_name
'Platero-Prats, Ana E.'
'Bernini, María C.'
'Medina, Manuela E.'
'López-Torres, Elena'
'Gutiérrez-Puebla, Enrique'
'Ángeles Monge, M.'
'Snejko, Natalia'
_publ_section_title
;
 Three novel indium MOFs derived from diphenic acid: synthesis, crystal
 structures and supramolecular chemistry
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              4965
_journal_paper_doi               10.1039/c1ce05196b
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C38 H27 In N2 O9'
_chemical_formula_weight         770.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8039(9)
_cell_length_b                   14.0375(9)
_cell_length_c                   18.358(1)
_cell_measurement_reflns_used    6007
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      2.42
_cell_volume                     3299.6(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0594
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30563
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.002(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         8003
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0245P)²+0.1471P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0646
_reflns_number_gt                6908
_reflns_number_total             8003
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05196b.txt
_cod_data_source_block           incompound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3299.5(4)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7206244
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
In1 In 0.367710(17) 0.097632(14) 0.786538(11) 0.03004(6) Uani 1 1 d . . .
C1 C 0.2313(3) 0.1369(2) 0.89488(18) 0.0385(8) Uani 1 1 d . . .
C2 C 0.5611(3) 0.4517(2) 0.63667(18) 0.0352(7) Uani 1 1 d . . .
C3 C 0.5497(3) 0.1592(2) 0.73492(17) 0.0351(7) Uani 1 1 d . . .
C4 C 0.2473(3) -0.0449(3) 0.67900(19) 0.0430(9) Uani 1 1 d . . .
H4 H 0.281(3) -0.091(3) 0.711(2) 0.061(10) Uiso 1 1 d . . .
C5 C 0.1855(3) -0.0759(3) 0.6223(2) 0.0523(11) Uani 1 1 d . . .
H5 H 0.175(3) -0.145(3) 0.618(2) 0.071(14) Uiso 1 1 d . . .
C6 C 0.1431(4) -0.0084(3) 0.5764(2) 0.0625(12) Uani 1 1 d . . .
H6 H 0.108(3) -0.026(2) 0.5395(19) 0.045(10) Uiso 1 1 d . . .
C7 C 0.1616(3) 0.0871(4) 0.5898(2) 0.0598(11) Uani 1 1 d . . .
H7 H 0.139(3) 0.133(3) 0.555(2) 0.066(12) Uiso 1 1 d . . .
C8 C 0.2230(2) 0.1125(2) 0.64788(17) 0.0397(8) Uani 1 1 d . . .
C9 C 0.2436(3) 0.2133(3) 0.66805(19) 0.0463(9) Uani 1 1 d . . .
C10 C 0.2030(4) 0.2902(4) 0.6292(3) 0.0728(14) Uani 1 1 d . . .
H10 H 0.161(3) 0.276(3) 0.586(2) 0.073(14) Uiso 1 1 d . . .
C11 C 0.2252(5) 0.3814(3) 0.6506(3) 0.0807(16) Uani 1 1 d . . .
H11 H 0.210(5) 0.434(4) 0.633(3) 0.12(2) Uiso 1 1 d . . .
C12 C 0.2848(4) 0.3953(3) 0.7112(3) 0.0670(11) Uani 1 1 d . . .
H12 H 0.301(3) 0.452(3) 0.729(2) 0.076(15) Uiso 1 1 d . . .
C13 C 0.3211(4) 0.3176(2) 0.7490(2) 0.0541(10) Uani 1 1 d . . .
H13 H 0.375(4) 0.319(3) 0.787(2) 0.087(14) Uiso 1 1 d . . .
C14 C 0.1583(2) 0.1448(2) 0.95771(16) 0.0339(8) Uani 1 1 d . . .
C15 C 0.1216(3) 0.0608(2) 0.98906(18) 0.0423(8) Uani 1 1 d . . .
H15 H 0.135(3) 0.002(3) 0.9661(19) 0.060(10) Uiso 1 1 d . . .
C16 C 0.0663(3) 0.0635(3) 1.0539(2) 0.0485(10) Uani 1 1 d . . .
H16 H 0.045(2) 0.006(2) 1.0804(16) 0.031(9) Uiso 1 1 d . . .
C17 C 0.0485(3) 0.1501(3) 1.0870(2) 0.0471(9) Uani 1 1 d . . .
H17 H 0.011(3) 0.154(2) 1.130(2) 0.057(11) Uiso 1 1 d . . .
C18 C 0.0809(3) 0.2340(3) 1.0551(2) 0.0430(9) Uani 1 1 d . . .
H18 H 0.063(3) 0.292(3) 1.0753(18) 0.045(10) Uiso 1 1 d . . .
C19 C 0.1357(3) 0.2330(2) 0.98966(16) 0.0346(7) Uani 1 1 d . . .
C20 C 0.1611(3) 0.3248(2) 0.95236(18) 0.0404(9) Uani 1 1 d . . .
C21 C 0.0972(4) 0.3555(3) 0.8963(2) 0.0587(11) Uani 1 1 d . . .
H21 H 0.043(3) 0.317(2) 0.8823(19) 0.043(11) Uiso 1 1 d . . .
C22 C 0.1146(5) 0.4430(4) 0.8619(3) 0.0735(14) Uani 1 1 d . . .
H22 H 0.064(4) 0.449(3) 0.822(3) 0.097(17) Uiso 1 1 d . . .
C23 C 0.1940(5) 0.5003(3) 0.8849(3) 0.0760(16) Uani 1 1 d . . .
H23 H 0.209(4) 0.565(3) 0.860(2) 0.093(16) Uiso 1 1 d . . .
C24 C 0.2568(5) 0.4719(3) 0.9415(3) 0.0652(13) Uani 1 1 d . . .
H24 H 0.319(4) 0.503(3) 0.957(3) 0.094(18) Uiso 1 1 d . . .
C25 C 0.2433(3) 0.3843(2) 0.97478(19) 0.0436(9) Uani 1 1 d . . .
C26 C 0.3188(3) 0.3550(3) 1.0318(2) 0.0480(9) Uani 1 1 d . . .
C27 C 0.6531(2) 0.2012(2) 0.71538(19) 0.0342(7) Uani 1 1 d . . .
C28 C 0.7363(3) 0.1871(3) 0.7609(2) 0.0433(9) Uani 1 1 d . . .
H28 H 0.726(3) 0.153(2) 0.7977(19) 0.038(10) Uiso 1 1 d . . .
C29 C 0.8324(3) 0.2259(3) 0.7458(2) 0.0513(10) Uani 1 1 d . . .
H29 H 0.893(3) 0.211(2) 0.7726(18) 0.046(10) Uiso 1 1 d . . .
C30 C 0.8450(3) 0.2844(3) 0.6871(2) 0.0521(10) Uani 1 1 d . . .
H30 H 0.905(3) 0.309(3) 0.674(2) 0.066(13) Uiso 1 1 d . . .
C31 C 0.7608(3) 0.3017(2) 0.6414(2) 0.0431(8) Uani 1 1 d . . .
H31 H 0.768(3) 0.345(2) 0.6018(19) 0.043(10) Uiso 1 1 d . . .
C32 C 0.6644(2) 0.2603(2) 0.65379(16) 0.0326(7) Uani 1 1 d . . .
C33 C 0.5767(3) 0.2779(2) 0.60176(18) 0.0341(8) Uani 1 1 d . . .
C34 C 0.5429(3) 0.2035(3) 0.55672(19) 0.0457(9) Uani 1 1 d . . .
H34 H 0.574(3) 0.146(2) 0.5639(18) 0.047(10) Uiso 1 1 d . . .
C35 C 0.4658(3) 0.2160(3) 0.5062(2) 0.0550(11) Uani 1 1 d . . .
H35 H 0.447(3) 0.166(2) 0.4744(17) 0.038(9) Uiso 1 1 d . . .
C36 C 0.4188(4) 0.3046(3) 0.4978(2) 0.0576(11) Uani 1 1 d . . .
H36 H 0.364(3) 0.311(2) 0.4614(19) 0.053(10) Uiso 1 1 d . . .
C37 C 0.4525(3) 0.3795(2) 0.5410(2) 0.0444(9) Uani 1 1 d . . .
H37 H 0.422(2) 0.438(2) 0.5383(16) 0.029(9) Uiso 1 1 d . . .
C38 C 0.5295(3) 0.3667(2) 0.59285(17) 0.0335(7) Uani 1 1 d . . .
N1 N 0.2669(2) 0.04668(19) 0.69164(13) 0.0360(6) Uani 1 1 d . . .
N2 N 0.3008(2) 0.22832(18) 0.72739(14) 0.0398(7) Uani 1 1 d . . .
O1 O 0.30814(19) 0.19323(16) 0.89090(12) 0.0416(5) Uani 1 1 d . . .
O2 O 0.21952(19) 0.07199(16) 0.84808(12) 0.0454(6) Uani 1 1 d . . .
O3 O 0.5558(2) 0.53241(16) 0.60829(14) 0.0534(7) Uani 1 1 d . . .
O4 O 0.59233(18) 0.44284(14) 0.70167(11) 0.0429(6) Uani 1 1 d . . .
O5 O 0.50749(18) 0.18746(17) 0.79273(14) 0.0489(6) Uani 1 1 d . . .
O6 O 0.50628(19) 0.09756(19) 0.69764(13) 0.0582(7) Uani 1 1 d . . .
O7 O 0.3439(2) 0.4045(2) 1.08237(15) 0.0776(9) Uani 1 1 d . . .
O8 O 0.3612(2) 0.26898(18) 1.02334(15) 0.0505(6) Uani 1 1 d . . .
H8 H 0.345(3) 0.246(3) 0.987(2) 0.052(13) Uiso 1 1 d . . .
O9 O 0.9976(4) 0.5057(5) 0.6806(4) 0.161(2) Uani 1 1 d D . .
H91 H 0.989(5) 0.5754(17) 0.689(3) 0.11(2) Uiso 1 1 d D . .
H92 H 0.921(3) 0.523(7) 0.683(6) 0.26(5) Uiso 1 1 d 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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
O5 In1 O2 139.35(9) . . ?
O5 In1 O4 111.47(9) . 3_646 ?
O2 In1 O4 89.36(8) . 3_646 ?
O5 In1 N1 132.95(9) . . ?
O2 In1 N1 81.69(9) . . ?
O4 In1 N1 84.21(9) 3_646 . ?
O5 In1 N2 82.52(10) . . ?
O2 In1 N2 92.90(9) . . ?
O4 In1 N2 154.73(9) 3_646 . ?
N1 In1 N2 71.25(9) . . ?
O5 In1 O3 80.86(10) . 3_646 ?
O2 In1 O3 82.88(10) . 3_646 ?
O4 In1 O3 56.51(8) 3_646 3_646 ?
N1 In1 O3 137.76(9) . 3_646 ?
N2 In1 O3 148.72(9) . 3_646 ?
O5 In1 O6 55.56(8) . . ?
O2 In1 O6 165.00(8) . . ?
O4 In1 O6 84.09(9) 3_646 . ?
N1 In1 O6 84.23(9) . . ?
N2 In1 O6 87.42(10) . . ?
O3 In1 O6 104.42(10) 3_646 . ?
O5 In1 O1 84.20(9) . . ?
O2 In1 O1 55.36(8) . . ?
O4 In1 O1 121.60(8) 3_646 . ?
N1 In1 O1 126.14(9) . . ?
N2 In1 O1 79.44(9) . . ?
O3 In1 O1 72.67(8) 3_646 . ?
O6 In1 O1 139.08(8) . . ?
O5 In1 C2 97.83(10) . 3_646 ?
O2 In1 C2 84.19(9) . 3_646 ?
O4 In1 C2 28.44(9) 3_646 3_646 ?
N1 In1 C2 111.00(10) . 3_646 ?
N2 In1 C2 175.94(10) . 3_646 ?
O3 In1 C2 28.14(9) 3_646 3_646 ?
O6 In1 C2 96.12(10) . 3_646 ?
O1 In1 C2 96.56(9) . 3_646 ?
O5 In1 C3 27.91(9) . . ?
O2 In1 C3 167.18(9) . . ?
O4 In1 C3 98.60(9) 3_646 . ?
N1 In1 C3 108.98(9) . . ?
N2 In1 C3 84.20(10) . . ?
O3 In1 C3 93.10(10) 3_646 . ?
O6 In1 C3 27.65(8) . . ?
O1 In1 C3 111.82(9) . . ?
C2 In1 C3 98.02(10) 3_646 . ?
O5 In1 C1 111.85(10) . . ?
O2 In1 C1 27.55(9) . . ?
O4 In1 C1 105.88(9) 3_646 . ?
N1 In1 C1 105.06(10) . . ?
N2 In1 C1 86.79(9) . . ?
O3 In1 C1 75.19(10) 3_646 . ?
O6 In1 C1 166.80(9) . . ?
O1 In1 C1 27.85(9) . . ?
C2 In1 C1 89.34(10) 3_646 . ?
C3 In1 C1 139.63(11) . . ?
O2 C1 O1 120.4(3) . . ?
O2 C1 C14 120.4(3) . . ?
O1 C1 C14 119.1(3) . . ?
O2 C1 In1 55.18(17) . . ?
O1 C1 In1 65.31(17) . . ?
C14 C1 In1 172.2(2) . . ?
O3 C2 O4 120.0(3) . . ?
O3 C2 C38 119.0(3) . . ?
O4 C2 C38 121.0(3) . . ?
O3 C2 In1 62.54(17) . 3_656 ?
O4 C2 In1 57.63(16) . 3_656 ?
C38 C2 In1 175.5(2) . 3_656 ?
O6 C3 O5 119.7(3) . . ?
O6 C3 C27 122.9(3) . . ?
O5 C3 C27 117.4(3) . . ?
O6 C3 In1 64.89(18) . . ?
O5 C3 In1 54.85(16) . . ?
C27 C3 In1 172.2(2) . . ?
N1 C4 C5 123.1(4) . . ?
C6 C5 C4 118.0(4) . . ?
C5 C6 C7 119.3(4) . . ?
C8 C7 C6 119.3(4) . . ?
N1 C8 C7 121.6(4) . . ?
N1 C8 C9 115.5(3) . . ?
C7 C8 C9 122.9(3) . . ?
N2 C9 C10 120.1(4) . . ?
N2 C9 C8 116.9(3) . . ?
C10 C9 C8 122.9(4) . . ?
C11 C10 C9 120.0(5) . . ?
C12 C11 C10 118.9(4) . . ?
C11 C12 C13 119.2(5) . . ?
N2 C13 C12 121.8(4) . . ?
C15 C14 C19 120.4(3) . . ?
C15 C14 C1 117.9(3) . . ?
C19 C14 C1 121.3(3) . . ?
C16 C15 C14 120.2(3) . . ?
C15 C16 C17 119.2(3) . . ?
C18 C17 C16 121.1(3) . . ?
C17 C18 C19 120.7(3) . . ?
C14 C19 C18 118.3(3) . . ?
C14 C19 C20 121.7(3) . . ?
C18 C19 C20 119.8(3) . . ?
C21 C20 C25 118.4(3) . . ?
C21 C20 C19 118.7(3) . . ?
C25 C20 C19 122.8(3) . . ?
C20 C21 C22 121.0(5) . . ?
C23 C22 C21 119.8(5) . . ?
C22 C23 C24 119.9(4) . . ?
C23 C24 C25 121.3(5) . . ?
C24 C25 C20 119.5(4) . . ?
C24 C25 C26 118.4(4) . . ?
C20 C25 C26 122.1(3) . . ?
O7 C26 O8 120.3(4) . . ?
O7 C26 C25 124.0(4) . . ?
O8 C26 C25 115.7(3) . . ?
C28 C27 C32 119.7(3) . . ?
C28 C27 C3 119.1(3) . . ?
C32 C27 C3 121.1(3) . . ?
C27 C28 C29 121.2(4) . . ?
C28 C29 C30 120.2(4) . . ?
C29 C30 C31 119.4(4) . . ?
C32 C31 C30 121.4(4) . . ?
C31 C32 C27 118.1(3) . . ?
C31 C32 C33 119.7(3) . . ?
C27 C32 C33 122.2(3) . . ?
C34 C33 C38 117.6(3) . . ?
C34 C33 C32 119.1(3) . . ?
C38 C33 C32 123.3(3) . . ?
C35 C34 C33 121.9(3) . . ?
C34 C35 C36 120.2(3) . . ?
C37 C36 C35 118.7(4) . . ?
C36 C37 C38 121.2(3) . . ?
C37 C38 C33 120.4(3) . . ?
C37 C38 C2 117.4(3) . . ?
C33 C38 C2 122.2(3) . . ?
C4 N1 C8 118.7(3) . . ?
C4 N1 In1 122.9(2) . . ?
C8 N1 In1 118.4(2) . . ?
C9 N2 C13 119.9(3) . . ?
C9 N2 In1 117.8(2) . . ?
C13 N2 In1 122.3(2) . . ?
C1 O1 In1 86.84(19) . . ?
C1 O2 In1 97.3(2) . . ?
C2 O3 In1 89.3(2) . 3_656 ?
C2 O4 In1 93.93(19) . 3_656 ?
C3 O5 In1 97.2(2) . . ?
C3 O6 In1 87.5(2) . . ?
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
In1 O5 2.192(2) . ?
In1 O2 2.237(2) . ?
In1 O4 2.243(2) 3_646 ?
In1 N1 2.283(3) . ?
In1 N2 2.298(2) . ?
In1 O3 2.351(2) 3_646 ?
In1 O6 2.411(2) . ?
In1 O1 2.460(2) . ?
In1 C2 2.649(3) 3_646 ?
In1 C3 2.660(3) . ?
In1 C1 2.704(3) . ?
C1 O2 1.261(4) . ?
C1 O1 1.265(4) . ?
C1 C14 1.489(4) . ?
C2 O3 1.249(4) . ?
C2 O4 1.265(4) . ?
C2 C38 1.495(4) . ?
C2 In1 2.649(3) 3_656 ?
C3 O6 1.236(4) . ?
C3 O5 1.255(4) . ?
C3 C27 1.493(4) . ?
C4 N1 1.330(4) . ?
C4 C5 1.379(5) . ?
C5 C6 1.379(6) . ?
C6 C7 1.383(6) . ?
C7 C8 1.371(5) . ?
C8 N1 1.347(4) . ?
C8 C9 1.486(5) . ?
C9 N2 1.330(4) . ?
C9 C10 1.395(5) . ?
C10 C11 1.370(7) . ?
C11 C12 1.364(7) . ?
C12 C13 1.373(5) . ?
C13 N2 1.340(4) . ?
C14 C15 1.394(4) . ?
C14 C19 1.401(4) . ?
C15 C16 1.386(5) . ?
C16 C17 1.377(5) . ?
C17 C18 1.378(5) . ?
C18 C19 1.391(5) . ?
C19 C20 1.495(4) . ?
C20 C21 1.384(5) . ?
C20 C25 1.404(5) . ?
C21 C22 1.399(6) . ?
C22 C23 1.364(7) . ?
C23 C24 1.373(7) . ?
C24 C25 1.384(5) . ?
C25 C26 1.482(5) . ?
C26 O7 1.203(4) . ?
C26 O8 1.333(5) . ?
C27 C28 1.368(5) . ?
C27 C32 1.409(4) . ?
C28 C29 1.374(6) . ?
C29 C30 1.365(6) . ?
C30 C31 1.387(5) . ?
C31 C32 1.384(5) . ?
C32 C33 1.495(5) . ?
C33 C34 1.400(5) . ?
C33 C38 1.395(4) . ?
C34 C35 1.366(5) . ?
C35 C36 1.390(6) . ?
C36 C37 1.387(5) . ?
C37 C38 1.381(5) . ?
O3 In1 2.351(2) 3_656 ?
O4 In1 2.243(2) 3_656 ?
