#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:55:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179161 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/22/4312206.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_4312206
loop_
_publ_author_name
'Polly L. Arnold'
'Alexander J. Blake'
'Claire Wilson'
'Jason B. Love'
_publ_contact_author_email       JASON.LOVE@NOTTINGHAM.AC.UK
_publ_contact_author_name        'Jason B. Love'
_publ_section_title
;
 Uranyl Complexation by a Schiff-Base, Polypyrrolic Macrocycle
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8206
_journal_page_last               8208
_journal_paper_doi               10.1021/ic0487070
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C42 H42 N8 O3 U'
_chemical_formula_sum            'C42 H42 N8 O3 U'
_chemical_formula_weight         944.87
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 109.180(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.654(3)
_cell_length_b                   33.052(11)
_cell_length_c                   11.397(4)
_cell_measurement_reflns_used    9291
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      3.6
_cell_volume                     3791(2)
_computing_cell_refinement       'Bruker SAINT version 6.36a (Bruker, 2002)'
_computing_data_collection       'SMART v5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT v6.36a; SHELXTL v6.12 (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL v6.12'
_computing_publication_material  'enCIFer (CCDC, 2003); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_sigmaI/netI    0.043
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20394
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.36
_diffrn_reflns_theta_min         3.62
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.333
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS version 2.03; Bruker, 2001)'
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'lenticular tablet'
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.99
_refine_diff_density_min         -1.84
_refine_diff_density_rms         0.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.231
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.019P)²+21.73P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                7290
_reflns_number_total             8103
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0487070si20040930_120030_1.cif
_cod_data_source_block           uofluo
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4312206
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
U1 U 0.06429(2) 0.904561(7) 0.12218(2) 0.02342(8) Uani 1 1 d . . .
O1 O 0.1722(4) 0.86669(12) 0.2147(4) 0.0233(9) Uani 1 1 d . . .
O2 O -0.0366(4) 0.94265(13) 0.0290(4) 0.0300(10) Uani 1 1 d . . .
O100 O 0.2360(5) 0.93067(14) 0.0467(4) 0.0324(10) Uani 1 1 d . . .
N1 N 0.0184(5) 0.86822(15) -0.0894(5) 0.0248(11) Uani 1 1 d . . .
N2 N -0.1326(5) 0.86140(16) 0.0667(5) 0.0243(11) Uani 1 1 d . . .
N3 N -0.0531(5) 0.91577(16) 0.2711(5) 0.0296(12) Uani 1 1 d . . .
N4 N 0.1535(5) 0.96561(15) 0.2662(5) 0.0248(11) Uani 1 1 d . . .
N5 N 0.4023(5) 0.93532(16) 0.3655(5) 0.0281(12) Uani 1 1 d . . .
N6 N 0.4316(5) 0.85372(16) 0.4382(5) 0.0275(12) Uani 1 1 d . . .
H6A H 0.3567 0.8579 0.3772 0.033 Uiso 1 1 calc R . .
N7 N 0.3455(5) 0.78999(16) 0.2098(5) 0.0293(12) Uani 1 1 d . . .
H7A H 0.2946 0.8111 0.2084 0.035 Uiso 1 1 calc R . .
N8 N 0.2554(5) 0.82710(16) -0.0242(5) 0.0271(12) Uani 1 1 d . . .
C1 C -0.1032(6) 0.85499(19) -0.1333(6) 0.0252(13) Uani 1 1 d . . .
H1B H -0.1377 0.8473 -0.2182 0.030 Uiso 1 1 calc R . .
C2 C -0.1848(6) 0.8517(2) -0.0593(6) 0.0279(14) Uani 1 1 d . . .
C3 C -0.3122(7) 0.8366(2) -0.0852(7) 0.0361(16) Uani 1 1 d . . .
H3A H -0.3697 0.8279 -0.1639 0.043 Uiso 1 1 calc R . .
C4 C -0.3399(7) 0.8367(2) 0.0244(7) 0.0381(17) Uani 1 1 d . . .
H4A H -0.4204 0.8282 0.0357 0.046 Uiso 1 1 calc R . .
C5 C -0.2272(6) 0.8515(2) 0.1158(6) 0.0298(14) Uani 1 1 d . . .
C6 C -0.2031(7) 0.8561(2) 0.2535(6) 0.0312(15) Uani 1 1 d . . .
C7 C -0.3306(8) 0.8457(3) 0.2811(8) 0.046(2) Uani 1 1 d . . .
H7B H -0.4015 0.8644 0.2359 0.069 Uiso 1 1 calc R . .
H7C H -0.3147 0.8482 0.3705 0.069 Uiso 1 1 calc R . .
H7D H -0.3572 0.8179 0.2547 0.069 Uiso 1 1 calc R . .
C8 C -0.0935(8) 0.8258(2) 0.3240(7) 0.0439(19) Uani 1 1 d . . .
H8B H -0.0114 0.8319 0.3063 0.066 Uiso 1 1 calc R . .
H8C H -0.1223 0.7982 0.2969 0.066 Uiso 1 1 calc R . .
H8D H -0.0773 0.8282 0.4135 0.066 Uiso 1 1 calc R . .
C9 C -0.1590(7) 0.8990(2) 0.2938(7) 0.0351(16) Uani 1 1 d . . .
C10 C -0.2114(8) 0.9268(3) 0.3584(8) 0.048(2) Uani 1 1 d . . .
H10E H -0.2855 0.9226 0.3858 0.057 Uiso 1 1 calc R . .
C11 C -0.1351(8) 0.9615(3) 0.3745(7) 0.047(2) Uani 1 1 d . . .
H11A H -0.1472 0.9856 0.4151 0.056 Uiso 1 1 calc R . .
C12 C -0.0384(7) 0.9548(2) 0.3210(6) 0.0357(16) Uani 1 1 d . . .
C13 C 0.0697(7) 0.9788(2) 0.3180(6) 0.0352(16) Uani 1 1 d . . .
H13A H 0.0813 1.0050 0.3542 0.042 Uiso 1 1 calc R . .
C14 C 0.2628(7) 0.99097(18) 0.2699(6) 0.0282(14) Uani 1 1 d . . .
C15 C 0.2456(8) 1.0297(2) 0.2197(7) 0.0384(17) Uani 1 1 d . . .
H15A H 0.1585 1.0404 0.1846 0.046 Uiso 1 1 calc R . .
C16 C 0.3528(9) 1.0528(2) 0.2201(7) 0.0431(19) Uani 1 1 d . . .
H16A H 0.3395 1.0790 0.1839 0.052 Uiso 1 1 calc R . .
C17 C 0.4810(9) 1.0378(2) 0.2734(7) 0.0445(19) Uani 1 1 d . . .
H17A H 0.5553 1.0539 0.2744 0.053 Uiso 1 1 calc R . .
C18 C 0.5000(7) 0.9996(2) 0.3246(7) 0.0354(16) Uani 1 1 d . . .
H18A H 0.5877 0.9894 0.3610 0.042 Uiso 1 1 calc R . .
C19 C 0.3915(7) 0.97548(19) 0.3236(6) 0.0284(14) Uani 1 1 d . . .
C20 C 0.5013(7) 0.92448(19) 0.4580(6) 0.0281(14) Uani 1 1 d . . .
H20A H 0.5644 0.9441 0.5016 0.034 Uiso 1 1 calc R . .
C21 C 0.5189(7) 0.8832(2) 0.4969(6) 0.0294(14) Uani 1 1 d . . .
C22 C 0.6225(8) 0.8646(2) 0.5856(6) 0.0397(18) Uani 1 1 d . . .
H22A H 0.6980 0.8776 0.6417 0.048 Uiso 1 1 calc R . .
C23 C 0.5967(8) 0.8228(2) 0.5783(7) 0.0412(18) Uani 1 1 d . . .
H23A H 0.6527 0.8025 0.6275 0.049 Uiso 1 1 calc R . .
C24 C 0.4769(7) 0.81652(19) 0.4879(6) 0.0294(14) Uani 1 1 d . . .
C25 C 0.4023(7) 0.77784(18) 0.4385(6) 0.0319(15) Uani 1 1 d . . .
C26 C 0.4667(9) 0.7442(2) 0.5342(7) 0.046(2) Uani 1 1 d . . .
H26A H 0.4594 0.7514 0.6151 0.069 Uiso 1 1 calc R . .
H26B H 0.5606 0.7414 0.5419 0.069 Uiso 1 1 calc R . .
H26C H 0.4207 0.7185 0.5061 0.069 Uiso 1 1 calc R . .
C27 C 0.2544(8) 0.7825(2) 0.4317(7) 0.0413(17) Uani 1 1 d . . .
H27A H 0.2507 0.7893 0.5142 0.062 Uiso 1 1 calc R . .
H27B H 0.2072 0.7570 0.4035 0.062 Uiso 1 1 calc R . .
H27C H 0.2124 0.8041 0.3730 0.062 Uiso 1 1 calc R . .
C28 C 0.4103(7) 0.76798(19) 0.3136(7) 0.0301(14) Uani 1 1 d . . .
C29 C 0.4770(7) 0.7377(2) 0.2768(7) 0.0353(16) Uani 1 1 d . . .
H29A H 0.5304 0.7175 0.3295 0.042 Uiso 1 1 calc R . .
C30 C 0.4538(7) 0.7412(2) 0.1498(7) 0.0383(17) Uani 1 1 d . . .
H30A H 0.4876 0.7242 0.1000 0.046 Uiso 1 1 calc R . .
C31 C 0.3705(6) 0.77481(19) 0.1097(6) 0.0284(14) Uani 1 1 d . . .
C32 C 0.3212(7) 0.7937(2) -0.0097(6) 0.0312(15) Uani 1 1 d . . .
H32A H 0.3370 0.7814 -0.0790 0.037 Uiso 1 1 calc R . .
C33 C 0.2138(6) 0.84669(19) -0.1400(6) 0.0266(13) Uani 1 1 d . . .
C34 C 0.2871(7) 0.8477(2) -0.2225(6) 0.0350(16) Uani 1 1 d . . .
H34A H 0.3696 0.8338 -0.2019 0.042 Uiso 1 1 calc R . .
C35 C 0.2397(9) 0.8687(2) -0.3340(7) 0.0445(19) Uani 1 1 d . . .
H35A H 0.2899 0.8691 -0.3891 0.053 Uiso 1 1 calc R . .
C36 C 0.1202(8) 0.8891(2) -0.3651(7) 0.0430(19) Uani 1 1 d . . .
H36A H 0.0884 0.9033 -0.4416 0.052 Uiso 1 1 calc R . .
C37 C 0.0470(7) 0.8888(2) -0.2857(6) 0.0360(16) Uani 1 1 d . . .
H37A H -0.0358 0.9027 -0.3083 0.043 Uiso 1 1 calc R . .
C38 C 0.0926(6) 0.86863(19) -0.1729(6) 0.0249(13) Uani 1 1 d . . .
C101 C 0.3727(7) 0.9169(2) 0.0744(7) 0.0380(17) Uani 1 1 d . . .
H10C H 0.3756 0.8872 0.0634 0.046 Uiso 1 1 calc R . .
H10D H 0.4263 0.9237 0.1609 0.046 Uiso 1 1 calc R . .
C102 C 0.4242(11) 0.9382(3) -0.0147(11) 0.074(3) Uani 1 1 d . . .
H10F H 0.5193 0.9451 0.0243 0.089 Uiso 1 1 calc R . .
H10I H 0.4138 0.9214 -0.0891 0.089 Uiso 1 1 calc R . .
C103 C 0.3433(12) 0.9747(3) -0.0474(12) 0.081(4) Uani 1 1 d . . .
H10G H 0.3370 0.9838 -0.1320 0.097 Uiso 1 1 calc R . .
H10H H 0.3839 0.9967 0.0118 0.097 Uiso 1 1 calc R . .
C104 C 0.2090(8) 0.9649(2) -0.0425(7) 0.0429(18) Uani 1 1 d . . .
H10A H 0.1701 0.9882 -0.0120 0.052 Uiso 1 1 calc R . .
H10B H 0.1481 0.9567 -0.1251 0.052 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'
U U -9.6767 9.6646 '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
O2 U1 O1 177.6(2) . . ?
O2 U1 O100 85.07(19) . . ?
O1 U1 O100 92.53(18) . . ?
O2 U1 N2 87.67(19) . . ?
O1 U1 N2 94.30(18) . . ?
O100 U1 N2 143.22(16) . . ?
O2 U1 N3 87.7(2) . . ?
O1 U1 N3 94.22(19) . . ?
O100 U1 N3 144.20(17) . . ?
N2 U1 N3 71.12(18) . . ?
O2 U1 N4 81.34(19) . . ?
O1 U1 N4 98.12(18) . . ?
O100 U1 N4 77.52(16) . . ?
N2 U1 N4 136.70(17) . . ?
N3 U1 N4 66.73(18) . . ?
O2 U1 N1 83.07(19) . . ?
O1 U1 N1 96.42(18) . . ?
O100 U1 N1 76.59(16) . . ?
N2 U1 N1 66.75(17) . . ?
N3 U1 N1 137.12(18) . . ?
N4 U1 N1 150.74(16) . . ?
C101 O100 C104 110.0(5) . . ?
C101 O100 U1 129.0(4) . . ?
C104 O100 U1 121.0(4) . . ?
C1 N1 C38 116.6(5) . . ?
C1 N1 U1 111.9(4) . . ?
C38 N1 U1 129.9(4) . . ?
C5 N2 C2 105.8(5) . . ?
C5 N2 U1 137.1(4) . . ?
C2 N2 U1 114.8(4) . . ?
C9 N3 C12 106.8(6) . . ?
C9 N3 U1 135.9(5) . . ?
C12 N3 U1 114.1(4) . . ?
C13 N4 C14 117.9(5) . . ?
C13 N4 U1 112.8(4) . . ?
C14 N4 U1 127.3(4) . . ?
C20 N5 C19 120.1(6) . . ?
C21 N6 C24 110.4(6) . . ?
C31 N7 C28 110.5(5) . . ?
C32 N8 C33 120.4(6) . . ?
N1 C1 C2 122.1(6) . . ?
C3 C2 N2 109.5(6) . . ?
C3 C2 C1 131.3(6) . . ?
N2 C2 C1 119.0(6) . . ?
C4 C3 C2 107.1(6) . . ?
C3 C4 C5 106.9(6) . . ?
N2 C5 C4 110.7(6) . . ?
N2 C5 C6 120.8(6) . . ?
C4 C5 C6 128.4(6) . . ?
C5 C6 C9 109.8(6) . . ?
C5 C6 C7 109.3(6) . . ?
C9 C6 C7 110.8(6) . . ?
C5 C6 C8 108.5(6) . . ?
C9 C6 C8 109.9(6) . . ?
C7 C6 C8 108.5(6) . . ?
N3 C9 C10 109.3(7) . . ?
N3 C9 C6 121.3(6) . . ?
C10 C9 C6 129.4(7) . . ?
C11 C10 C9 107.2(7) . . ?
C12 C11 C10 107.5(7) . . ?
C11 C12 N3 109.2(7) . . ?
C11 C12 C13 131.1(7) . . ?
N3 C12 C13 119.5(6) . . ?
N4 C13 C12 120.9(6) . . ?
C15 C14 C19 119.6(6) . . ?
C15 C14 N4 122.3(6) . . ?
C19 C14 N4 118.1(6) . . ?
C16 C15 C14 120.9(7) . . ?
C15 C16 C17 120.1(7) . . ?
C18 C17 C16 119.8(7) . . ?
C17 C18 C19 120.8(7) . . ?
C14 C19 C18 118.8(6) . . ?
C14 C19 N5 117.0(6) . . ?
C18 C19 N5 124.0(6) . . ?
N5 C20 C21 121.0(6) . . ?
N6 C21 C22 107.1(6) . . ?
N6 C21 C20 122.2(6) . . ?
C22 C21 C20 130.5(7) . . ?
C21 C22 C23 107.6(6) . . ?
C24 C23 C22 108.1(6) . . ?
C23 C24 N6 106.8(6) . . ?
C23 C24 C25 131.0(6) . . ?
N6 C24 C25 122.2(6) . . ?
C28 C25 C24 110.6(6) . . ?
C28 C25 C26 111.4(6) . . ?
C24 C25 C26 106.7(6) . . ?
C28 C25 C27 110.4(6) . . ?
C24 C25 C27 109.5(6) . . ?
C26 C25 C27 108.2(6) . . ?
N7 C28 C29 106.8(6) . . ?
N7 C28 C25 122.6(6) . . ?
C29 C28 C25 130.6(6) . . ?
C28 C29 C30 108.9(6) . . ?
C29 C30 C31 106.4(6) . . ?
N7 C31 C30 107.4(6) . . ?
N7 C31 C32 121.9(6) . . ?
C30 C31 C32 130.6(6) . . ?
N8 C32 C31 120.7(6) . . ?
N8 C33 C34 124.4(6) . . ?
N8 C33 C38 117.6(5) . . ?
C34 C33 C38 117.9(6) . . ?
C35 C34 C33 120.5(7) . . ?
C36 C35 C34 120.5(7) . . ?
C37 C36 C35 120.2(7) . . ?
C36 C37 C38 120.7(7) . . ?
C37 C38 C33 120.1(6) . . ?
C37 C38 N1 121.4(6) . . ?
C33 C38 N1 118.4(5) . . ?
O100 C101 C102 105.7(7) . . ?
C103 C102 C101 104.4(8) . . ?
C102 C103 C104 107.7(7) . . ?
O100 C104 C103 102.7(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
U1 O2 1.766(4) . ?
U1 O1 1.790(4) . ?
U1 O100 2.422(5) . ?
U1 N2 2.442(5) . ?
U1 N3 2.444(5) . ?
U1 N4 2.578(5) . ?
U1 N1 2.593(5) . ?
O100 C101 1.458(8) . ?
O100 C104 1.483(8) . ?
N1 C1 1.302(8) . ?
N1 C38 1.423(8) . ?
N2 C5 1.344(8) . ?
N2 C2 1.397(8) . ?
N3 C9 1.357(9) . ?
N3 C12 1.397(9) . ?
N4 C13 1.296(9) . ?
N4 C14 1.424(8) . ?
N5 C20 1.273(8) . ?
N5 C19 1.402(8) . ?
N6 C21 1.363(8) . ?
N6 C24 1.373(8) . ?
N7 C31 1.351(8) . ?
N7 C28 1.367(8) . ?
N8 C32 1.289(8) . ?
N8 C33 1.404(8) . ?
C1 C2 1.400(9) . ?
C2 C3 1.383(9) . ?
C3 C4 1.375(10) . ?
C4 C5 1.394(9) . ?
C5 C6 1.512(9) . ?
C6 C9 1.515(10) . ?
C6 C7 1.531(9) . ?
C6 C8 1.547(10) . ?
C9 C10 1.404(10) . ?
C10 C11 1.382(11) . ?
C11 C12 1.377(10) . ?
C12 C13 1.409(10) . ?
C14 C15 1.390(9) . ?
C14 C19 1.402(9) . ?
C15 C16 1.372(11) . ?
C16 C17 1.391(12) . ?
C17 C18 1.378(10) . ?
C18 C19 1.401(9) . ?
C20 C21 1.427(9) . ?
C21 C22 1.373(9) . ?
C22 C23 1.404(10) . ?
C23 C24 1.368(10) . ?
C24 C25 1.513(9) . ?
C25 C28 1.490(10) . ?
C25 C26 1.551(9) . ?
C25 C27 1.559(10) . ?
C28 C29 1.371(9) . ?
C29 C30 1.391(10) . ?
C30 C31 1.401(9) . ?
C31 C32 1.430(9) . ?
C33 C34 1.406(9) . ?
C33 C38 1.419(9) . ?
C34 C35 1.390(11) . ?
C35 C36 1.379(12) . ?
C36 C37 1.376(10) . ?
C37 C38 1.388(9) . ?
C101 C102 1.482(11) . ?
C102 C103 1.457(15) . ?
C103 C104 1.487(12) . ?
