#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:02:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180488 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/57/7215766.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_7215766
loop_
_publ_author_name
'Fu, Kai'
'Ren, Cai-Xia'
'Chen, Cheng'
'Cai, Li-Xuan'
'Tan, Bin'
'Zhang, Jie'
_publ_section_title
;
 Auxiliary ligand-controlled photochromism and decolourization of two
 bipyridinium-based metal--organic hybrid materials with various water
 clusters
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              5134
_journal_paper_doi               10.1039/c4ce00295d
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C30 H40 Br2 Cd N4 O12'
_chemical_formula_sum            'C30 H40 Br2 Cd N4 O12'
_chemical_formula_weight         920.88
_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                94.185(6)
_cell_angle_beta                 102.200(6)
_cell_angle_gamma                94.855(5)
_cell_formula_units_Z            2
_cell_length_a                   8.4362(5)
_cell_length_b                   10.7119(7)
_cell_length_c                   19.9504(17)
_cell_measurement_reflns_used    4217
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1330
_cell_measurement_theta_min      3.4870
_cell_volume                     1748.2(2)
_computing_cell_refinement
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.36.20'
_computing_data_collection
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.36.20'
_computing_data_reduction
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.36.20'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12350
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        <1.0
_exptl_absorpt_coefficient_mu    2.977
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.52687
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pale-yellow-brown
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.868
_refine_diff_density_min         -2.687
_refine_diff_density_rms         0.197
_refine_ls_extinction_coef       0.0036(6)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         7496
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0745P)²+10.4212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1614
_reflns_number_gt                6205
_reflns_number_total             7496
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00295d1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7215766--7215767.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7215766
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
Cd1 Cd 0.22219(5) 0.79606(4) 0.13844(2) 0.00884(12) Uani 1 1 d .
Br2 Br 0.39228(8) 0.73101(6) 0.04637(3) 0.02022(17) Uani 1 1 d .
Br1 Br -0.05744(9) 0.81390(7) 0.05734(4) 0.02774(19) Uani 1 1 d .
N1 N 0.3250(6) 1.0134(4) 0.1446(3) 0.0118(10) Uani 1 1 d .
N2 N 0.7136(5) 1.6290(4) 0.1976(2) 0.0094(9) Uani 1 1 d .
N3 N 0.7899(6) 1.9750(4) 0.1890(2) 0.0094(9) Uani 1 1 d .
N4 N 1.1296(6) 2.5816(4) 0.1554(3) 0.0123(10) Uani 1 1 d .
C1 C 0.4083(8) 1.0670(5) 0.2055(3) 0.0152(12) Uani 1 1 d .
H1 H 0.4216 1.0178 0.2436 0.018 Uiso 1 1 calc R
C2 C 0.3087(7) 1.0828(6) 0.0908(3) 0.0144(12) Uani 1 1 d .
H2 H 0.2485 1.0456 0.0472 0.017 Uiso 1 1 calc R
C3 C 0.4769(7) 1.1914(5) 0.2161(3) 0.0151(12) Uani 1 1 d .
H3 H 0.5335 1.2265 0.2607 0.018 Uiso 1 1 calc R
C4 C 0.3757(7) 1.2061(5) 0.0962(3) 0.0135(12) Uani 1 1 d .
H4 H 0.3641 1.2517 0.0566 0.016 Uiso 1 1 calc R
C5 C 0.4613(7) 1.2634(5) 0.1606(3) 0.0107(11) Uani 1 1 d .
C6 C 0.5408(7) 1.3940(5) 0.1711(3) 0.0113(11) Uani 1 1 d .
C7 C 0.5531(7) 1.4658(5) 0.2333(3) 0.0128(11) Uani 1 1 d .
H7 H 0.5007 1.4341 0.2672 0.015 Uiso 1 1 calc R
C8 C 0.6107(7) 1.4471(5) 0.1202(3) 0.0135(12) Uani 1 1 d .
H8 H 0.5996 1.4024 0.0762 0.016 Uiso 1 1 calc R
C9 C 0.6408(7) 1.5823(5) 0.2460(3) 0.0124(11) Uani 1 1 d .
H9 H 0.6503 1.6303 0.2889 0.015 Uiso 1 1 calc R
C10 C 0.6954(7) 1.5650(6) 0.1353(3) 0.0134(12) Uani 1 1 d .
H10 H 0.7419 1.6019 0.1012 0.016 Uiso 1 1 calc R
C11 C 0.8128(7) 1.7529(5) 0.2132(3) 0.0122(11) Uiso 1 1 d .
H11A H 0.8929 1.7587 0.1835 0.015 Uiso 1 1 calc R
H11B H 0.8732 1.7625 0.2619 0.015 Uiso 1 1 calc R
C12 C 0.7003(7) 1.8567(5) 0.2004(3) 0.0129(11) Uani 1 1 d U
H12A H 0.6116 1.8296 0.1595 0.015 Uiso 1 1 calc R
H12B H 0.6502 1.8715 0.2405 0.015 Uiso 1 1 calc R
C13 C 0.7475(7) 2.0257(5) 0.1285(3) 0.0118(11) Uani 1 1 d .
H13 H 0.6659 1.9816 0.0924 0.014 Uiso 1 1 calc R
C14 C 0.9098(7) 2.0337(5) 0.2403(3) 0.0129(11) Uani 1 1 d .
H14 H 0.9410 1.9954 0.2819 0.015 Uiso 1 1 calc R
C15 C 0.8204(7) 2.1397(5) 0.1188(3) 0.0114(11) Uani 1 1 d .
H15 H 0.7904 2.1745 0.0760 0.014 Uiso 1 1 calc R
C16 C 0.9863(7) 2.1476(5) 0.2327(3) 0.0126(11) Uani 1 1 d .
H16 H 1.0714 2.1874 0.2689 0.015 Uiso 1 1 calc R
C17 C 0.9412(7) 2.2055(5) 0.1729(3) 0.0107(11) Uani 1 1 d .
C18 C 1.0082(7) 2.3345(5) 0.1663(3) 0.0105(11) Uani 1 1 d .
C19 C 1.0338(7) 2.3712(5) 0.1034(3) 0.0133(11) Uani 1 1 d .
H19 H 1.0104 2.3133 0.0633 0.016 Uiso 1 1 calc R
C20 C 1.0461(7) 2.4223(5) 0.2232(3) 0.0124(11) Uani 1 1 d .
H20 H 1.0332 2.3996 0.2670 0.015 Uiso 1 1 calc R
C21 C 1.0950(7) 2.4958(5) 0.1012(3) 0.0142(12) Uani 1 1 d .
H21 H 1.1131 2.5209 0.0585 0.017 Uiso 1 1 calc R
C22 C 1.1034(7) 2.5447(6) 0.2148(3) 0.0134(11) Uani 1 1 d .
H22 H 1.1250 2.6053 0.2537 0.016 Uiso 1 1 calc R
C23 C 0.3506(7) 0.8058(5) 0.3562(3) 0.0114(11) Uani 1 1 d .
C24 C 0.3118(7) 0.9001(6) 0.4000(3) 0.0144(12) Uani 1 1 d .
C25 C 0.3406(7) 0.8876(6) 0.4708(3) 0.0159(12) Uani 1 1 d .
H25 H 0.3118 0.9502 0.5009 0.019 Uiso 1 1 calc R
C26 C 0.4107(8) 0.7847(6) 0.4969(3) 0.0207(14) Uani 1 1 d .
H26 H 0.4300 0.7770 0.5450 0.025 Uiso 1 1 calc R
C27 C 0.4534(8) 0.6919(6) 0.4533(3) 0.0195(13) Uani 1 1 d .
H27 H 0.5039 0.6219 0.4714 0.023 Uiso 1 1 calc R
C28 C 0.4212(7) 0.7030(6) 0.3829(3) 0.0154(12) Uani 1 1 d .
H28 H 0.4479 0.6393 0.3527 0.019 Uiso 1 1 calc R
C29 C 0.3072(7) 0.8103(5) 0.2793(3) 0.0100(11) Uiso 1 1 d .
C30 C 0.2545(7) 1.0221(6) 0.3764(3) 0.0140(12) Uani 1 1 d .
O1 O 0.4020(5) 0.7667(4) 0.24370(19) 0.0117(8) Uani 1 1 d .
O2 O 0.1770(5) 0.8536(4) 0.2526(2) 0.0115(8) Uani 1 1 d .
O3 O 0.3511(5) 1.0924(4) 0.3529(2) 0.0156(9) Uani 1 1 d .
O4 O 0.1177(5) 1.0476(4) 0.3860(2) 0.0181(9) Uani 1 1 d .
O1W O 0.0685(8) 1.2327(5) 0.4728(3) 0.0389(14) Uani 1 1 d D
H1WB H 0.100(9) 1.173(5) 0.452(3) 0.031 Uiso 1 1 d D
H1WA H 0.043(10) 1.224(6) 0.511(2) 0.031 Uiso 1 1 d D
O2W O 0.8983(6) 0.8510(4) 0.3962(3) 0.0267(11) Uani 1 1 d D
H2WA H 0.979(6) 0.905(6) 0.397(5) 0.05(3) Uiso 1 1 d D
H2WB H 0.804(4) 0.876(7) 0.385(5) 0.05(3) Uiso 1 1 d D
O3W O 0.9629(6) 0.5924(5) 0.3695(2) 0.0248(10) Uani 1 1 d .
H3WA H 0.9576 0.6709 0.3772 0.030 Uiso 1 1 d R
H3WB H 0.8859 0.5438 0.3780 0.030 Uiso 1 1 d R
O4W O 0.6906(7) 0.4630(5) 0.4064(3) 0.0301(12) Uani 1 1 d D
H4WA H 0.732(7) 0.479(8) 0.4491(14) 0.04(2) Uiso 1 1 d D
H4WB H 0.592(4) 0.431(7) 0.395(3) 0.019(19) Uiso 1 1 d D
O5W O -0.1723(7) 1.2568(6) 0.3593(3) 0.0404(14) Uani 1 1 d D
H5WA H -0.226(5) 1.314(4) 0.373(3) 0.048 Uiso 1 1 d D
H5WB H -0.099(8) 1.231(7) 0.390(2) 0.048 Uiso 1 1 d D
O6W O 0.2000(6) 0.4607(5) 0.4524(3) 0.0254(11) Uani 1 1 d .
H6WA H 0.145(11) 0.505(9) 0.435(4) 0.031 Uiso 1 1 d .
H6WB H 0.155(10) 0.383(8) 0.450(4) 0.031 Uiso 1 1 d .
O7W O 0.6673(6) 0.0180(5) 0.3509(2) 0.0231(10) Uani 1 1 d D
H7WA H 0.726(6) 0.088(4) 0.357(4) 0.028 Uiso 1 1 d D
H7WB H 0.568(3) 0.023(6) 0.353(4) 0.028 Uiso 1 1 d D
O8W O 0.3755(6) 1.3555(4) 0.3589(2) 0.0209(10) Uani 1 1 d D
H8WA H 0.3292 1.3907 0.3878 0.025 Uiso 1 1 d RD
H8WB H 0.3527 1.2748 0.3522 0.025 Uiso 1 1 d RD
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
O1 Cd1 N1 92.15(15) . .
O1 Cd1 O2 54.92(13) . .
N1 Cd1 O2 83.98(15) . .
O1 Cd1 N4 78.83(15) . 1_435
N1 Cd1 N4 169.39(16) . 1_435
O2 Cd1 N4 86.24(15) . 1_435
O1 Cd1 Br1 155.93(9) . .
N1 Cd1 Br1 96.63(12) . .
O2 Cd1 Br1 103.70(10) . .
N4 Cd1 Br1 89.67(12) 1_435 .
O1 Cd1 Br2 102.09(9) . .
N1 Cd1 Br2 91.95(11) . .
O2 Cd1 Br2 156.28(10) . .
N4 Cd1 Br2 95.37(11) 1_435 .
Br1 Cd1 Br2 99.97(2) . .
O1 Cd1 C29 27.63(15) . .
N1 Cd1 C29 88.63(17) . .
O2 Cd1 C29 27.32(15) . .
N4 Cd1 C29 80.79(16) 1_435 .
Br1 Cd1 C29 130.01(12) . .
Br2 Cd1 C29 129.61(12) . .
C1 N1 C2 118.0(5) . .
C1 N1 Cd1 117.3(4) . .
C2 N1 Cd1 124.7(4) . .
C10 N2 C9 120.8(5) . .
C10 N2 C11 119.9(5) . .
C9 N2 C11 119.4(5) . .
C13 N3 C14 120.7(5) . .
C13 N3 C12 119.8(5) . .
C14 N3 C12 119.5(5) . .
C21 N4 C22 117.1(5) . .
C21 N4 Cd1 118.4(4) . 1_675
C22 N4 Cd1 124.4(4) . 1_675
N1 C1 C3 123.3(6) . .
N1 C1 H1 118.4 . .
C3 C1 H1 118.4 . .
N1 C2 C4 122.7(5) . .
N1 C2 H2 118.6 . .
C4 C2 H2 118.6 . .
C5 C3 C1 118.9(5) . .
C5 C3 H3 120.5 . .
C1 C3 H3 120.5 . .
C2 C4 C5 119.3(5) . .
C2 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
C3 C5 C4 117.7(5) . .
C3 C5 C6 119.0(5) . .
C4 C5 C6 123.2(5) . .
C7 C6 C8 118.4(5) . .
C7 C6 C5 120.0(5) . .
C8 C6 C5 121.5(5) . .
C9 C7 C6 120.3(5) . .
C9 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
C10 C8 C6 118.7(5) . .
C10 C8 H8 120.7 . .
C6 C8 H8 120.7 . .
N2 C9 C7 120.2(5) . .
N2 C9 H9 119.9 . .
C7 C9 H9 119.9 . .
N2 C10 C8 121.4(5) . .
N2 C10 H10 119.3 . .
C8 C10 H10 119.3 . .
N2 C11 C12 109.1(4) . .
N2 C11 H11A 109.9 . .
C12 C11 H11A 109.9 . .
N2 C11 H11B 109.9 . .
C12 C11 H11B 109.9 . .
H11A C11 H11B 108.3 . .
N3 C12 C11 111.4(5) . .
N3 C12 H12A 109.4 . .
C11 C12 H12A 109.4 . .
N3 C12 H12B 109.4 . .
C11 C12 H12B 109.4 . .
H12A C12 H12B 108.0 . .
N3 C13 C15 120.8(5) . .
N3 C13 H13 119.6 . .
C15 C13 H13 119.6 . .
N3 C14 C16 120.5(5) . .
N3 C14 H14 119.8 . .
C16 C14 H14 119.8 . .
C13 C15 C17 119.5(5) . .
C13 C15 H15 120.3 . .
C17 C15 H15 120.3 . .
C14 C16 C17 120.6(5) . .
C14 C16 H16 119.7 . .
C17 C16 H16 119.7 . .
C16 C17 C15 117.8(5) . .
C16 C17 C18 121.8(5) . .
C15 C17 C18 120.3(5) . .
C20 C18 C19 118.7(5) . .
C20 C18 C17 120.0(5) . .
C19 C18 C17 121.3(5) . .
C21 C19 C18 117.8(5) . .
C21 C19 H19 121.1 . .
C18 C19 H19 121.1 . .
C18 C20 C22 118.6(5) . .
C18 C20 H20 120.7 . .
C22 C20 H20 120.7 . .
N4 C21 C19 124.0(5) . .
N4 C21 H21 118.0 . .
C19 C21 H21 118.0 . .
N4 C22 C20 123.7(5) . .
N4 C22 H22 118.2 . .
C20 C22 H22 118.2 . .
C28 C23 C24 120.0(5) . .
C28 C23 C29 119.2(5) . .
C24 C23 C29 120.7(5) . .
C23 C24 C25 119.2(6) . .
C23 C24 C30 123.3(5) . .
C25 C24 C30 117.2(5) . .
C26 C25 C24 120.3(6) . .
C26 C25 H25 119.8 . .
C24 C25 H25 119.8 . .
C25 C26 C27 120.5(6) . .
C25 C26 H26 119.8 . .
C27 C26 H26 119.8 . .
C28 C27 C26 119.1(6) . .
C28 C27 H27 120.4 . .
C26 C27 H27 120.4 . .
C23 C28 C27 120.8(6) . .
C23 C28 H28 119.6 . .
C27 C28 H28 119.6 . .
O2 C29 O1 122.7(5) . .
O2 C29 C23 118.9(5) . .
O1 C29 C23 118.4(5) . .
O2 C29 Cd1 62.7(3) . .
O1 C29 Cd1 60.1(3) . .
C23 C29 Cd1 175.0(4) . .
O3 C30 O4 125.8(6) . .
O3 C30 C24 117.1(5) . .
O4 C30 C24 116.9(5) . .
H5WA O5W H5WB 117.0(2) . .
C29 O1 Cd1 92.3(3) . .
H1WB O1W H1WA 120(4) . .
C29 O2 Cd1 90.0(3) . .
H2WA O2W H2WB 117(4) . .
H3WA O3W H3WB 116.4 . .
H4WA O4W H4WB 118(4) . .
H8WA O8W H8WB 114.2 . .
H7WA O7W H7WB 115(4) . .
H6WA O6W H6WB 115(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.375(4) .
Cd1 N1 2.400(5) .
Cd1 O2 2.433(4) .
Cd1 N4 2.434(5) 1_435
Cd1 Br1 2.5938(8) .
Cd1 Br2 2.6487(7) .
Cd1 C29 2.738(5) .
N1 C1 1.330(8) .
N1 C2 1.339(8) .
N2 C10 1.347(8) .
N2 C9 1.353(7) .
N2 C11 1.483(7) .
N3 C13 1.351(7) .
N3 C14 1.351(7) .
N3 C12 1.476(7) .
N4 C21 1.331(8) .
N4 C22 1.333(8) .
N4 Cd1 2.434(5) 1_675
C1 C3 1.390(8) .
C1 H1 0.9500 .
C2 C4 1.380(8) .
C2 H2 0.9500 .
C3 C5 1.385(8) .
C3 H3 0.9500 .
C4 C5 1.403(8) .
C4 H4 0.9500 .
C5 C6 1.479(8) .
C6 C7 1.391(8) .
C6 C8 1.409(8) .
C7 C9 1.374(8) .
C7 H7 0.9500 .
C8 C10 1.377(8) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C12 1.523(8) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C15 1.365(8) .
C13 H13 0.9500 .
C14 C16 1.365(8) .
C14 H14 0.9500 .
C15 C17 1.416(8) .
C15 H15 0.9500 .
C16 C17 1.382(8) .
C16 H16 0.9500 .
C17 C18 1.474(8) .
C18 C20 1.383(8) .
C18 C19 1.397(8) .
C19 C21 1.397(8) .
C19 H19 0.9500 .
C20 C22 1.392(8) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C28 1.383(9) .
C23 C24 1.393(8) .
C23 C29 1.506(8) .
C24 C25 1.399(8) .
C24 C30 1.505(9) .
C25 C26 1.378(9) .
C25 H25 0.9500 .
C26 C27 1.395(9) .
C26 H26 0.9500 .
C27 C28 1.389(9) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 O2 1.257(7) .
C29 O1 1.271(7) .
C30 O3 1.249(7) .
C30 O4 1.259(7) .
O5W H5WA 0.8501(10) .
O5W H5WB 0.8501(10) .
O1W H1WB 0.84(2) .
O1W H1WA 0.84(2) .
O2W H2WA 0.85(2) .
O2W H2WB 0.85(2) .
O3W H3WA 0.8500 .
O3W H3WB 0.8502 .
O4W H4WA 0.85(2) .
O4W H4WB 0.85(2) .
O8W H8WA 0.8459 .
O8W H8WB 0.8636 .
O7W H7WA 0.85(2) .
O7W H7WB 0.85(2) .
O6W H6WA 0.75(9) .
O6W H6WB 0.87(9) .
