#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:26:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180079 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/25/7052551.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_7052551
loop_
_publ_author_name
'Yang, Xiaoping'
'Jones, Richard A.'
'Oye, Michael M.'
'Wiester, Michael'
'Lai, Rachel J.'
_publ_section_title
;
 Influence of metal--ligand ratio on benzimidazole based luminescent
 lanthanide complexes: 3-D network structures and chloride anion
 binding
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              310
_journal_paper_doi               10.1039/c0nj00518e
_journal_volume                  35
_journal_year                    2011
_chemical_formula_moiety         '2(C28 H22 Br2 Er N4 O8), 6(Cl), O'
_chemical_formula_sum            'C56 H44 Br4 Cl6 Er2 N8 O17'
_chemical_formula_weight         1967.85
_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                98.85(3)
_cell_angle_beta                 99.52(4)
_cell_angle_gamma                99.55(3)
_cell_formula_units_Z            1
_cell_length_a                   7.8838(16)
_cell_length_b                   14.174(3)
_cell_length_c                   16.683(3)
_cell_measurement_reflns_used    5653
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1781.3(7)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ω-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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10237
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    4.875
_exptl_absorpt_correction_T_max  0.5093
_exptl_absorpt_correction_T_min  0.4135
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
Absorption correction given as Gaussian
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             950
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.632
_refine_diff_density_min         -1.064
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0491
_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)+(0.0245P)²+2.5682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1190
_reflns_number_gt                5440
_reflns_number_total             6232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0NJ00518E.TXT
_cod_data_source_block           Complex-6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1781.4(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052551
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
Er1 Er 0.33599(4) 0.15643(2) 0.82860(2) 0.02312(12) Uani 1 1 d U . .
Br1 Br -0.11016(12) -0.31819(6) 0.54959(6) 0.0436(2) Uani 1 1 d U . .
Br1' Br 0.72851(13) 0.65374(6) 0.77614(6) 0.0445(2) Uani 1 1 d U . .
C1' C 0.2889(11) 0.3044(6) 0.6704(5) 0.0325(18) Uani 1 1 d U . .
H1'B H 0.2335 0.3599 0.6711 0.049 Uiso 1 1 calc R . .
H1'C H 0.2034 0.2463 0.6458 0.049 Uiso 1 1 calc R . .
H1'D H 0.3799 0.3111 0.6387 0.049 Uiso 1 1 calc R . .
C2' C 0.4791(10) 0.3830(6) 0.7991(5) 0.0300(17) Uani 1 1 d U . .
C3' C 0.5374(11) 0.4624(6) 0.7668(5) 0.0320(18) Uani 1 1 d U . .
H3'A H 0.5007 0.4641 0.7112 0.038 Uiso 1 1 calc R . .
C4' C 0.6549(11) 0.5419(6) 0.8203(5) 0.0309(18) Uani 1 1 d U . .
C5' C 0.7126(10) 0.5390(6) 0.9013(5) 0.0303(18) Uani 1 1 d U . .
H5'A H 0.7925 0.5913 0.9352 0.036 Uiso 1 1 calc R . .
C6' C 0.6508(10) 0.4566(6) 0.9337(5) 0.0272(17) Uani 1 1 d U . .
C7' C 0.5289(10) 0.3767(5) 0.8833(5) 0.0271(17) Uani 1 1 d U . .
C8' C 0.7126(10) 0.4532(6) 1.0189(5) 0.0284(17) Uani 1 1 d U . .
C9' C 0.8608(11) 0.4941(6) 1.1492(5) 0.0306(18) Uani 1 1 d U . .
C10' C 0.9703(12) 0.5403(6) 1.2244(6) 0.039(2) Uani 1 1 d U . .
H10A H 1.0463 0.5996 1.2300 0.047 Uiso 1 1 calc R . .
C11' C 0.9587(12) 0.4922(7) 1.2901(6) 0.043(2) Uani 1 1 d U . .
H11A H 1.0291 0.5198 1.3415 0.052 Uiso 1 1 calc R . .
C12' C 0.8439(12) 0.4032(7) 1.2810(6) 0.040(2) Uani 1 1 d U . .
H12A H 0.8387 0.3739 1.3270 0.048 Uiso 1 1 calc R . .
C13' C 0.7380(11) 0.3573(6) 1.2065(6) 0.038(2) Uani 1 1 d U . .
H13B H 0.6641 0.2972 1.2006 0.046 Uiso 1 1 calc R . .
C14' C 0.7477(10) 0.4054(6) 1.1408(5) 0.0296(17) Uani 1 1 d U . .
Cl1 Cl 0.4554(5) 0.1335(2) 0.09459(15) 0.0702(9) Uani 1 1 d U . .
Cl2 Cl 0.7835(3) 0.22772(15) 0.65452(12) 0.0370(5) Uani 1 1 d U . .
Cl3 Cl 1.0705(3) -0.28175(14) 0.05523(12) 0.0336(4) Uani 1 1 d U . .
O1 O 0.1642(8) -0.0163(4) 0.7934(3) 0.0340(13) Uani 1 1 d U . .
O2 O 0.2930(7) 0.0877(4) 0.6940(3) 0.0290(12) Uani 1 1 d U . .
H2A H 0.3413 0.1251 0.6592 0.035 Uiso 1 1 calc R . .
O1' O 0.3630(7) 0.2984(4) 0.7530(3) 0.0316(12) Uani 1 1 d U . .
O2' O 0.4621(7) 0.2988(4) 0.9094(3) 0.0291(12) Uani 1 1 d U . .
H2'A H 0.4680 0.3035 0.9660 0.035 Uiso 1 1 calc R . .
N1 N 0.2555(9) -0.0163(5) 0.4401(4) 0.0320(15) Uani 1 1 d U . .
H1A H 0.2010 -0.0725 0.4125 0.038 Uiso 1 1 calc R . .
N2 N 0.3616(8) 0.1044(5) 0.5433(4) 0.0277(14) Uani 1 1 d U . .
N1' N 0.8375(9) 0.5218(5) 1.0729(4) 0.0315(15) Uani 1 1 d U . .
H1'A H 0.8931 0.5739 1.0614 0.038 Uiso 1 1 calc R . .
N2' N 0.6584(9) 0.3829(5) 1.0590(4) 0.0296(15) Uani 1 1 d U . .
C1 C 0.0925(14) -0.0738(7) 0.8489(6) 0.048(2) Uani 1 1 d U . .
H1B H 0.1297 -0.1352 0.8427 0.072 Uiso 1 1 calc R . .
H1C H -0.0333 -0.0847 0.8358 0.072 Uiso 1 1 calc R . .
H1D H 0.1334 -0.0396 0.9049 0.072 Uiso 1 1 calc R . .
C2 C 0.1299(10) -0.0614(6) 0.7102(5) 0.0292(17) Uani 1 1 d U . .
C3 C 0.0368(10) -0.1537(6) 0.6789(5) 0.0312(18) Uani 1 1 d U . .
H3A H -0.0131 -0.1916 0.7130 0.037 Uiso 1 1 calc R . .
C4 C 0.0190(10) -0.1891(6) 0.5953(5) 0.0314(18) Uani 1 1 d U . .
C5 C 0.0897(10) -0.1360(6) 0.5443(5) 0.0301(17) Uani 1 1 d U . .
H5A H 0.0752 -0.1618 0.4883 0.036 Uiso 1 1 calc R . .
C6 C 0.1847(10) -0.0417(6) 0.5765(5) 0.0282(17) Uani 1 1 d U . .
C7 C 0.2053(10) -0.0009(5) 0.6601(5) 0.0260(16) Uani 1 1 d U . .
C8 C 0.2654(10) 0.0142(6) 0.5207(5) 0.0265(16) Uani 1 1 d U . .
C9 C 0.3461(11) 0.0561(6) 0.4078(5) 0.0313(18) Uani 1 1 d U . .
C10 C 0.3698(13) 0.0598(7) 0.3275(5) 0.043(2) Uani 1 1 d U . .
H10B H 0.3229 0.0080 0.2837 0.051 Uiso 1 1 calc R . .
C11 C 0.4675(13) 0.1456(8) 0.3172(6) 0.046(2) Uani 1 1 d U . .
H11B H 0.4885 0.1510 0.2647 0.056 Uiso 1 1 calc R . .
C12 C 0.5361(14) 0.2239(8) 0.3813(6) 0.050(2) Uani 1 1 d U . .
H12B H 0.5984 0.2806 0.3703 0.060 Uiso 1 1 calc R . .
C13 C 0.5137(12) 0.2196(7) 0.4622(6) 0.042(2) Uani 1 1 d U . .
H13A H 0.5615 0.2714 0.5059 0.050 Uiso 1 1 calc R . .
C14 C 0.4162(10) 0.1337(6) 0.4732(5) 0.0302(17) Uani 1 1 d U . .
O1W O 0.6177(7) 0.1734(4) 0.8002(3) 0.0364(13) Uani 1 1 d U . .
O2W O 0.1981(7) 0.1481(4) 0.9436(3) 0.0337(13) Uani 1 1 d U . .
O3W O 0.0549(7) 0.1887(4) 0.7927(4) 0.0382(14) Uani 1 1 d U . .
O4W O 0.4949(8) 0.0774(4) 0.9162(4) 0.0385(14) Uani 1 1 d U . .
O5W O 0.505(3) 0.5015(16) 0.5436(12) 0.108(7) Uani 0.50 1 d PU . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 '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' Er1 O2 137.91(19) . . ?
O2' Er1 O4W 90.2(2) . . ?
O2 Er1 O4W 113.8(2) . . ?
O2' Er1 O1W 79.4(2) . . ?
O2 Er1 O1W 76.1(2) . . ?
O4W Er1 O1W 72.6(2) . . ?
O2' Er1 O3W 98.2(2) . . ?
O2 Er1 O3W 84.2(2) . . ?
O4W Er1 O3W 141.4(2) . . ?
O1W Er1 O3W 145.9(2) . . ?
O2' Er1 O2W 79.0(2) . . ?
O2 Er1 O2W 139.6(2) . . ?
O4W Er1 O2W 72.7(2) . . ?
O1W Er1 O2W 138.7(2) . . ?
O3W Er1 O2W 72.1(2) . . ?
O2' Er1 O1 156.35(18) . . ?
O2 Er1 O1 65.72(18) . . ?
O4W Er1 O1 76.7(2) . . ?
O1W Er1 O1 114.21(19) . . ?
O3W Er1 O1 81.2(2) . . ?
O2W Er1 O1 78.36(19) . . ?
O2' Er1 O1' 65.82(18) . . ?
O2 Er1 O1' 75.15(18) . . ?
O4W Er1 O1' 143.1(2) . . ?
O1W Er1 O1' 75.49(19) . . ?
O3W Er1 O1' 72.7(2) . . ?
O2W Er1 O1' 124.98(18) . . ?
O1 Er1 O1' 134.65(18) . . ?
O1' C1' H1'B 109.5 . . ?
O1' C1' H1'C 109.5 . . ?
H1'B C1' H1'C 109.5 . . ?
O1' C1' H1'D 109.5 . . ?
H1'B C1' H1'D 109.5 . . ?
H1'C C1' H1'D 109.5 . . ?
C3' C2' O1' 124.3(7) . . ?
C3' C2' C7' 123.5(8) . . ?
O1' C2' C7' 112.2(7) . . ?
C2' C3' C4' 118.1(8) . . ?
C2' C3' H3'A 121.0 . . ?
C4' C3' H3'A 121.0 . . ?
C5' C4' C3' 121.3(7) . . ?
C5' C4' Br1' 120.8(6) . . ?
C3' C4' Br1' 117.9(6) . . ?
C4' C5' C6' 119.8(8) . . ?
C4' C5' H5'A 120.1 . . ?
C6' C5' H5'A 120.1 . . ?
C5' C6' C7' 120.9(7) . . ?
C5' C6' C8' 119.8(7) . . ?
C7' C6' C8' 119.3(7) . . ?
O2' C7' C6' 124.4(7) . . ?
O2' C7' C2' 119.2(7) . . ?
C6' C7' C2' 116.3(7) . . ?
N2' C8' N1' 108.1(7) . . ?
N2' C8' C6' 126.4(7) . . ?
N1' C8' C6' 125.5(7) . . ?
N1' C9' C14' 107.0(7) . . ?
N1' C9' C10' 130.9(8) . . ?
C14' C9' C10' 122.1(8) . . ?
C11' C10' C9' 115.8(9) . . ?
C11' C10' H10A 122.1 . . ?
C9' C10' H10A 122.1 . . ?
C10' C11' C12' 121.6(9) . . ?
C10' C11' H11A 119.2 . . ?
C12' C11' H11A 119.2 . . ?
C13' C12' C11' 122.3(9) . . ?
C13' C12' H12A 118.8 . . ?
C11' C12' H12A 118.8 . . ?
C12' C13' C14' 116.3(8) . . ?
C12' C13' H13B 121.8 . . ?
C14' C13' H13B 121.8 . . ?
C13' C14' C9' 121.8(8) . . ?
C13' C14' N2' 132.0(8) . . ?
C9' C14' N2' 106.2(7) . . ?
C2 O1 C1 115.8(7) . . ?
C2 O1 Er1 116.5(4) . . ?
C1 O1 Er1 127.7(5) . . ?
C7 O2 Er1 125.8(5) . . ?
C7 O2 H2A 117.1 . . ?
Er1 O2 H2A 117.1 . . ?
C2' O1' C1' 115.3(6) . . ?
C2' O1' Er1 114.0(4) . . ?
C1' O1' Er1 130.6(5) . . ?
C7' O2' Er1 125.0(5) . . ?
C7' O2' H2'A 117.5 . . ?
Er1 O2' H2'A 117.5 . . ?
C8 N1 C9 109.6(7) . . ?
C8 N1 H1A 125.2 . . ?
C9 N1 H1A 125.2 . . ?
C8 N2 C14 108.5(6) . . ?
C8' N1' C9' 109.0(7) . . ?
C8' N1' H1'A 125.5 . . ?
C9' N1' H1'A 125.5 . . ?
C8' N2' C14' 109.8(7) . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C1 H1D 109.5 . . ?
H1B C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
C3 C2 O1 125.1(7) . . ?
C3 C2 C7 122.5(7) . . ?
O1 C2 C7 112.4(7) . . ?
C2 C3 C4 118.2(7) . . ?
C2 C3 H3A 120.9 . . ?
C4 C3 H3A 120.9 . . ?
C5 C4 C3 122.4(8) . . ?
C5 C4 Br1 118.3(6) . . ?
C3 C4 Br1 119.3(6) . . ?
C4 C5 C6 119.2(7) . . ?
C4 C5 H5A 120.4 . . ?
C6 C5 H5A 120.4 . . ?
C5 C6 C7 121.3(7) . . ?
C5 C6 C8 118.6(7) . . ?
C7 C6 C8 120.1(7) . . ?
O2 C7 C6 124.0(7) . . ?
O2 C7 C2 119.6(7) . . ?
C6 C7 C2 116.4(7) . . ?
N1 C8 N2 109.2(7) . . ?
N1 C8 C6 125.8(7) . . ?
N2 C8 C6 125.0(7) . . ?
N1 C9 C10 131.1(8) . . ?
N1 C9 C14 106.6(7) . . ?
C10 C9 C14 122.3(8) . . ?
C11 C10 C9 115.4(9) . . ?
C11 C10 H10B 122.3 . . ?
C9 C10 H10B 122.3 . . ?
C10 C11 C12 123.1(9) . . ?
C10 C11 H11B 118.5 . . ?
C12 C11 H11B 118.5 . . ?
C11 C12 C13 121.4(9) . . ?
C11 C12 H12B 119.3 . . ?
C13 C12 H12B 119.3 . . ?
C14 C13 C12 115.9(9) . . ?
C14 C13 H13A 122.1 . . ?
C12 C13 H13A 122.1 . . ?
C13 C14 C9 121.9(8) . . ?
C13 C14 N2 132.0(8) . . ?
C9 C14 N2 106.0(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
Er1 O2' 2.221(5) . ?
Er1 O2 2.253(5) . ?
Er1 O4W 2.308(6) . ?
Er1 O1W 2.329(6) . ?
Er1 O3W 2.337(6) . ?
Er1 O2W 2.365(5) . ?
Er1 O1 2.523(6) . ?
Er1 O1' 2.532(5) . ?
Br1 C4 1.914(8) . ?
Br1' C4' 1.894(8) . ?
C1' O1' 1.426(9) . ?
C1' H1'B 0.9600 . ?
C1' H1'C 0.9600 . ?
C1' H1'D 0.9600 . ?
C2' C3' 1.365(11) . ?
C2' O1' 1.410(10) . ?
C2' C7' 1.416(11) . ?
C3' C4' 1.413(12) . ?
C3' H3'A 0.9300 . ?
C4' C5' 1.363(12) . ?
C5' C6' 1.409(11) . ?
C5' H5'A 0.9300 . ?
C6' C7' 1.411(11) . ?
C6' C8' 1.435(11) . ?
C7' O2' 1.310(9) . ?
C8' N2' 1.334(10) . ?
C8' N1' 1.358(10) . ?
C9' N1' 1.381(10) . ?
C9' C14' 1.389(12) . ?
C9' C10' 1.396(12) . ?
C10' C11' 1.385(13) . ?
C10' H10A 0.9300 . ?
C11' C12' 1.397(14) . ?
C11' H11A 0.9300 . ?
C12' C13' 1.376(13) . ?
C12' H12A 0.9300 . ?
C13' C14' 1.383(12) . ?
C13' H13B 0.9300 . ?
C14' N2' 1.391(10) . ?
O1 C2 1.398(9) . ?
O1 C1 1.446(10) . ?
O2 C7 1.319(9) . ?
O2 H2A 0.9300 . ?
O2' H2'A 0.9300 . ?
N1 C8 1.332(10) . ?
N1 C9 1.382(11) . ?
N1 H1A 0.8600 . ?
N2 C8 1.337(10) . ?
N2 C14 1.408(10) . ?
N1' H1'A 0.8600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C2 C3 1.366(12) . ?
C2 C7 1.414(11) . ?
C3 C4 1.383(11) . ?
C3 H3A 0.9300 . ?
C4 C5 1.348(11) . ?
C5 C6 1.396(11) . ?
C5 H5A 0.9300 . ?
C6 C7 1.398(11) . ?
C6 C8 1.468(11) . ?
C9 C10 1.390(12) . ?
C9 C14 1.392(12) . ?
C10 C11 1.377(14) . ?
C10 H10B 0.9300 . ?
C11 C12 1.382(15) . ?
C11 H11B 0.9300 . ?
C12 C13 1.399(13) . ?
C12 H12B 0.9300 . ?
C13 C14 1.383(12) . ?
C13 H13A 0.9300 . ?
O5W O5W 1.44(4) 2_666 ?
