#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:02:58 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180409 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/78/7207877.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_7207877
loop_
_publ_author_name
'Wang, Yong-Tao'
'Tang, Gui-Mei'
'Wan, Wen-Zhu'
'Wu, Yue'
'Tian, Ting-Cui'
'Wang, Jin-Hua'
'He, Chao'
'Long, Xi-Fa'
'Wang, Jun-Jie'
'Ng, Seik Weng'
_publ_section_title
;
 New homochiral ferroelectric supramolecular networks of complexes
 constructed by chiral S-naproxen ligand
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3802
_journal_paper_doi               10.1039/c2ce25138h
_journal_volume                  14
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C28 H28 Cd O7'
_chemical_formula_sum            'C28 H28 Cd O7'
_chemical_formula_weight         588.91
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 100.263(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   47.055(4)
_cell_length_b                   6.1619(5)
_cell_length_c                   8.4473(7)
_cell_measurement_reflns_used    3203
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      2.6
_cell_volume                     2410.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_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  0.0125
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4581
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS(Sheldrick,1996)
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.042
_refine_diff_density_min         -0.416
_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   0.00(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         3323
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0241
_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)+(0.0345P)²+1.2205P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0602
_reflns_number_gt                3220
_reflns_number_total             3323
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25138h.txt
_cod_data_source_block           compound_5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Multi-scan'
changed to 'multi-scan' 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_sg_symbol_H-M      'C c'
_cod_database_code               7207877
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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
Cd1 Cd -0.272231(13) -0.51725(3) -0.04447(4) 0.02597(7) Uani 1 1 d .
O1 O -0.25831(6) -0.3733(4) 0.2265(3) 0.0328(5) Uani 1 1 d .
O1W O -0.27628(7) -0.8570(4) 0.0368(4) 0.0388(6) Uani 1 1 d .
H1WA H -0.2858 -0.9310 -0.0396 0.058 Uiso 1 1 d R
H1WB H -0.2850 -0.8582 0.1167 0.058 Uiso 1 1 d R
O2 O -0.22723(7) -0.3963(6) 0.0644(4) 0.0383(7) Uani 1 1 d .
O3 O -0.05398(8) -0.3017(5) 0.1001(5) 0.0561(9) Uani 1 1 d .
O4 O -0.32172(8) -0.4564(5) -0.1156(5) 0.0450(9) Uani 1 1 d .
O5 O -0.29279(6) -0.2014(4) -0.1697(3) 0.0346(6) Uani 1 1 d .
O6 O -0.49843(7) -0.3235(6) -0.0697(5) 0.0592(9) Uani 1 1 d .
C1 C -0.23298(8) -0.3398(5) 0.1959(4) 0.0273(7) Uani 1 1 d .
C2 C -0.21062(8) -0.2193(6) 0.3183(5) 0.0318(8) Uani 1 1 d .
H2 H -0.2120 -0.2758 0.4250 0.038 Uiso 1 1 calc R
C3 C -0.21904(11) 0.0194(6) 0.3152(7) 0.0421(10) Uani 1 1 d .
H3A H -0.2039 0.1011 0.3803 0.063 Uiso 1 1 calc R
H3B H -0.2366 0.0357 0.3569 0.063 Uiso 1 1 calc R
H3C H -0.2219 0.0719 0.2065 0.063 Uiso 1 1 calc R
C4 C -0.18013(8) -0.2601(5) 0.2915(4) 0.0281(7) Uani 1 1 d .
C5 C -0.16665(9) -0.4579(5) 0.3478(5) 0.0338(8) Uani 1 1 d .
H5 H -0.1766 -0.5566 0.4007 0.041 Uiso 1 1 calc R
C6 C -0.13942(10) -0.5065(5) 0.3263(6) 0.0350(9) Uani 1 1 d .
H6 H -0.1311 -0.6375 0.3649 0.042 Uiso 1 1 calc R
C7 C -0.12336(8) -0.3607(6) 0.2459(5) 0.0312(8) Uani 1 1 d .
C8 C -0.09513(9) -0.4104(6) 0.2195(5) 0.0376(8) Uani 1 1 d .
H8 H -0.0864 -0.5401 0.2577 0.045 Uiso 1 1 calc R
C9 C -0.08090(9) -0.2684(7) 0.1383(5) 0.0379(9) Uani 1 1 d .
C10 C -0.09373(10) -0.0683(7) 0.0819(6) 0.0414(9) Uani 1 1 d .
H10 H -0.0837 0.0275 0.0267 0.050 Uiso 1 1 calc R
C11 C -0.12049(10) -0.0159(6) 0.1080(6) 0.0353(9) Uani 1 1 d .
H11 H -0.1285 0.1172 0.0723 0.042 Uiso 1 1 calc R
C12 C -0.13657(8) -0.1618(5) 0.1896(4) 0.0281(7) Uani 1 1 d .
C13 C -0.16492(8) -0.1162(6) 0.2149(5) 0.0321(8) Uani 1 1 d .
H13 H -0.1735 0.0150 0.1786 0.039 Uiso 1 1 calc R
C14 C -0.03998(14) -0.5020(8) 0.1517(11) 0.0673(18) Uani 1 1 d .
H14A H -0.0210 -0.5030 0.1254 0.101 Uiso 1 1 calc R
H14B H -0.0510 -0.6206 0.0983 0.101 Uiso 1 1 calc R
H14C H -0.0386 -0.5169 0.2659 0.101 Uiso 1 1 calc R
C15 C -0.31822(9) -0.2812(6) -0.1810(5) 0.0317(8) Uani 1 1 d .
C16 C -0.34297(9) -0.1660(6) -0.2931(6) 0.0424(10) Uani 1 1 d .
H16 H -0.3424 -0.2220 -0.4011 0.051 Uiso 1 1 calc R
C17 C -0.33750(11) 0.0744(7) -0.3018(7) 0.0522(12) Uani 1 1 d .
H17A H -0.3192 0.0982 -0.3337 0.078 Uiso 1 1 calc R
H17B H -0.3374 0.1385 -0.1981 0.078 Uiso 1 1 calc R
H17C H -0.3525 0.1396 -0.3792 0.078 Uiso 1 1 calc R
C18 C -0.37277(9) -0.2270(7) -0.2588(6) 0.0404(10) Uani 1 1 d .
C19 C -0.38501(10) -0.4266(6) -0.3179(6) 0.0418(9) Uani 1 1 d .
H19 H -0.3746 -0.5181 -0.3739 0.050 Uiso 1 1 calc R
C20 C -0.41149(10) -0.4877(6) -0.2951(6) 0.0396(10) Uani 1 1 d .
H20 H -0.4188 -0.6211 -0.3344 0.048 Uiso 1 1 calc R
C21 C -0.42841(8) -0.3524(6) -0.2121(5) 0.0324(8) Uani 1 1 d .
C22 C -0.45639(9) -0.4133(6) -0.1875(5) 0.0384(9) Uani 1 1 d .
H22 H -0.4643 -0.5447 -0.2277 0.046 Uiso 1 1 calc R
C23 C -0.47178(10) -0.2793(6) -0.1048(6) 0.0410(9) Uani 1 1 d .
C24 C -0.45995(10) -0.0769(7) -0.0457(6) 0.0460(10) Uani 1 1 d .
H24 H -0.4705 0.0139 0.0102 0.055 Uiso 1 1 calc R
C25 C -0.43334(11) -0.0149(6) -0.0701(6) 0.0413(10) Uani 1 1 d .
H25 H -0.4259 0.1186 -0.0312 0.050 Uiso 1 1 calc R
C26 C -0.41678(9) -0.1500(6) -0.1534(5) 0.0342(8) Uani 1 1 d .
C27 C -0.38893(9) -0.0919(6) -0.1793(5) 0.0402(9) Uani 1 1 d .
H27 H -0.3813 0.0414 -0.1416 0.048 Uiso 1 1 calc R
C28 C -0.51149(15) -0.5227(8) -0.1259(11) 0.0691(18) Uani 1 1 d .
H28A H -0.5306 -0.5300 -0.1008 0.104 Uiso 1 1 calc R
H28B H -0.5001 -0.6410 -0.0747 0.104 Uiso 1 1 calc R
H28C H -0.5126 -0.5322 -0.2403 0.104 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'
Cd Cd -0.8075 1.2024 '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'
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
O1W Cd1 O1 92.12(10) . 2_544
O1W Cd1 O2 107.94(13) . .
O1 Cd1 O2 93.05(11) 2_544 .
O1W Cd1 O4 95.42(11) . .
O1 Cd1 O4 104.88(14) 2_544 .
O2 Cd1 O4 150.01(12) . .
O1W Cd1 O5 150.68(11) . .
O1 Cd1 O5 91.18(10) 2_544 .
O2 Cd1 O5 100.96(11) . .
O4 Cd1 O5 55.67(10) . .
O1W Cd1 O1 94.39(10) . .
O1 Cd1 O1 147.78(13) 2_544 .
O2 Cd1 O1 54.96(10) . .
O4 Cd1 O1 105.85(13) . .
O5 Cd1 O1 98.18(9) . .
O1W Cd1 C15 122.35(12) . .
O1 Cd1 C15 97.38(11) 2_544 .
O2 Cd1 C15 127.95(14) . .
O4 Cd1 C15 27.34(10) . .
O5 Cd1 C15 28.44(10) . .
O1 Cd1 C15 105.50(10) . .
O1W Cd1 C1 103.45(11) . .
O1 Cd1 C1 119.92(11) 2_544 .
O2 Cd1 C1 26.90(11) . .
O4 Cd1 C1 130.00(13) . .
O5 Cd1 C1 100.03(9) . .
O1 Cd1 C1 28.09(9) . .
C15 Cd1 C1 119.34(10) . .
C1 O1 Cd1 130.2(2) . 2_545
C1 O1 Cd1 88.5(2) . .
Cd1 O1 Cd1 128.88(11) 2_545 .
Cd1 O1W H1WA 109.5 . .
Cd1 O1W H1WB 109.5 . .
H1WA O1W H1WB 109.5 . .
C1 O2 Cd1 96.8(2) . .
C9 O3 C14 116.8(4) . .
C15 O4 Cd1 92.8(3) . .
C15 O5 Cd1 91.1(2) . .
C23 O6 C28 117.4(4) . .
O2 C1 O1 119.7(3) . .
O2 C1 C2 120.6(3) . .
O1 C1 C2 119.6(3) . .
O2 C1 Cd1 56.3(2) . .
O1 C1 Cd1 63.46(18) . .
C2 C1 Cd1 173.7(2) . .
C4 C2 C3 114.1(3) . .
C4 C2 C1 112.0(3) . .
C3 C2 C1 108.2(3) . .
C4 C2 H2 107.4 . .
C3 C2 H2 107.4 . .
C1 C2 H2 107.4 . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C13 C4 C5 118.3(3) . .
C13 C4 C2 123.5(3) . .
C5 C4 C2 118.2(3) . .
C6 C5 C4 121.4(3) . .
C6 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
C5 C6 C7 121.2(3) . .
C5 C6 H6 119.4 . .
C7 C6 H6 119.4 . .
C12 C7 C8 120.1(3) . .
C12 C7 C6 117.9(3) . .
C8 C7 C6 122.0(3) . .
C9 C8 C7 120.0(4) . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C8 C9 O3 125.4(4) . .
C8 C9 C10 120.7(4) . .
O3 C9 C10 113.9(4) . .
C11 C10 C9 120.3(4) . .
C11 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
C10 C11 C12 121.0(4) . .
C10 C11 H11 119.5 . .
C12 C11 H11 119.5 . .
C13 C12 C7 119.3(3) . .
C13 C12 C11 122.8(3) . .
C7 C12 C11 117.9(3) . .
C4 C13 C12 121.8(3) . .
C4 C13 H13 119.1 . .
C12 C13 H13 119.1 . .
O3 C14 H14A 109.5 . .
O3 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
O3 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
O4 C15 O5 119.9(4) . .
O4 C15 C16 122.1(4) . .
O5 C15 C16 117.6(3) . .
O4 C15 Cd1 59.8(2) . .
O5 C15 Cd1 60.43(18) . .
C16 C15 Cd1 167.6(3) . .
C17 C16 C18 114.9(4) . .
C17 C16 C15 111.5(4) . .
C18 C16 C15 112.9(4) . .
C17 C16 H16 105.5 . .
C18 C16 H16 105.5 . .
C15 C16 H16 105.5 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C27 C18 C19 118.2(4) . .
C27 C18 C16 123.2(4) . .
C19 C18 C16 118.5(4) . .
C20 C19 C18 121.5(4) . .
C20 C19 H19 119.3 . .
C18 C19 H19 119.3 . .
C19 C20 C21 121.4(4) . .
C19 C20 H20 119.3 . .
C21 C20 H20 119.3 . .
C26 C21 C22 119.5(3) . .
C26 C21 C20 118.3(4) . .
C22 C21 C20 122.2(4) . .
C23 C22 C21 120.3(4) . .
C23 C22 H22 119.9 . .
C21 C22 H22 119.9 . .
O6 C23 C22 125.4(4) . .
O6 C23 C24 114.6(4) . .
C22 C23 C24 120.0(4) . .
C25 C24 C23 120.5(4) . .
C25 C24 H24 119.8 . .
C23 C24 H24 119.8 . .
C24 C25 C26 121.0(4) . .
C24 C25 H25 119.5 . .
C26 C25 H25 119.5 . .
C25 C26 C27 122.5(4) . .
C25 C26 C21 118.7(4) . .
C27 C26 C21 118.7(4) . .
C18 C27 C26 121.9(4) . .
C18 C27 H27 119.0 . .
C26 C27 H27 119.0 . .
O6 C28 H28A 109.5 . .
O6 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
O6 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1W 2.222(2) .
Cd1 O1 2.254(3) 2_544
Cd1 O2 2.278(3) .
Cd1 O4 2.329(4) .
Cd1 O5 2.341(2) .
Cd1 O1 2.433(3) .
Cd1 C15 2.691(4) .
Cd1 C1 2.719(4) .
O1 C1 1.281(4) .
O1 Cd1 2.254(3) 2_545
O1W H1WA 0.8500 .
O1W H1WB 0.8499 .
O2 C1 1.239(5) .
O3 C9 1.377(5) .
O3 C14 1.430(6) .
O4 C15 1.237(4) .
O5 C15 1.282(5) .
O6 C23 1.367(5) .
O6 C28 1.416(7) .
C1 C2 1.529(5) .
C2 C4 1.513(5) .
C2 C3 1.522(5) .
C2 H2 0.9800 .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 C13 1.372(5) .
C4 C5 1.417(5) .
C5 C6 1.359(6) .
C5 H5 0.9300 .
C6 C7 1.422(6) .
C6 H6 0.9300 .
C7 C12 1.418(5) .
C7 C8 1.419(5) .
C8 C9 1.360(6) .
C8 H8 0.9300 .
C9 C10 1.417(6) .
C10 C11 1.356(6) .
C10 H10 0.9300 .
C11 C12 1.429(5) .
C11 H11 0.9300 .
C12 C13 1.416(5) .
C13 H13 0.9300 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 C16 1.538(6) .
C16 C17 1.507(6) .
C16 C18 1.529(6) .
C16 H16 0.9800 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 C27 1.380(6) .
C18 C19 1.411(6) .
C19 C20 1.348(7) .
C19 H19 0.9300 .
C20 C21 1.421(6) .
C20 H20 0.9300 .
C21 C26 1.416(5) .
C21 C22 1.419(6) .
C22 C23 1.369(6) .
C22 H22 0.9300 .
C23 C24 1.420(6) .
C24 C25 1.359(7) .
C24 H24 0.9300 .
C25 C26 1.412(6) .
C25 H25 0.9300 .
C26 C27 1.413(6) .
C27 H27 0.9300 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1W Cd1 O1 C1 110.58(19) . .
O1 Cd1 O1 C1 9.5(2) 2_544 .
O2 Cd1 O1 C1 1.7(2) . .
O4 Cd1 O1 C1 -152.51(19) . .
O5 Cd1 O1 C1 -95.98(19) . .
C15 Cd1 O1 C1 -124.09(19) . .
O1W Cd1 O1 Cd1 -33.22(17) . 2_545
O1 Cd1 O1 Cd1 -134.27(16) 2_544 2_545
O2 Cd1 O1 Cd1 -142.1(2) . 2_545
O4 Cd1 O1 Cd1 63.69(17) . 2_545
O5 Cd1 O1 Cd1 120.22(14) . 2_545
C15 Cd1 O1 Cd1 92.11(17) . 2_545
C1 Cd1 O1 Cd1 -143.8(3) . 2_545
O1W Cd1 O2 C1 -84.4(3) . .
O1 Cd1 O2 C1 -177.6(2) 2_544 .
O4 Cd1 O2 C1 55.0(4) . .
O5 Cd1 O2 C1 90.6(3) . .
O1 Cd1 O2 C1 -1.8(2) . .
C15 Cd1 O2 C1 80.6(3) . .
O1W Cd1 O4 C15 -170.7(3) . .
O1 Cd1 O4 C15 -77.0(3) 2_544 .
O2 Cd1 O4 C15 47.8(5) . .
O5 Cd1 O4 C15 4.0(2) . .
O1 Cd1 O4 C15 93.2(3) . .
C1 Cd1 O4 C15 76.7(3) . .
O1W Cd1 O5 C15 6.9(3) . .
O1 Cd1 O5 C15 103.4(2) 2_544 .
O2 Cd1 O5 C15 -163.3(2) . .
O4 Cd1 O5 C15 -3.9(2) . .
O1 Cd1 O5 C15 -107.5(2) . .
C1 Cd1 O5 C15 -135.9(2) . .
Cd1 O2 C1 O1 3.2(4) . .
Cd1 O2 C1 C2 -173.5(3) . .
Cd1 O1 C1 O2 140.1(3) 2_545 .
Cd1 O1 C1 O2 -3.0(3) . .
Cd1 O1 C1 C2 -43.2(4) 2_545 .
Cd1 O1 C1 C2 173.8(3) . .
Cd1 O1 C1 Cd1 143.0(3) 2_545 .
O1W Cd1 C1 O2 103.2(3) . .
O1 Cd1 C1 O2 2.7(3) 2_544 .
O4 Cd1 C1 O2 -147.7(3) . .
O5 Cd1 C1 O2 -94.5(3) . .
O1 Cd1 C1 O2 176.9(4) . .
C15 Cd1 C1 O2 -116.8(3) . .
O1W Cd1 C1 O1 -73.7(2) . .
O1 Cd1 C1 O1 -174.15(13) 2_544 .
O2 Cd1 C1 O1 -176.9(4) . .
O4 Cd1 C1 O1 35.4(2) . .
O5 Cd1 C1 O1 88.61(19) . .
C15 Cd1 C1 O1 66.3(2) . .
O1W Cd1 C1 C2 166(2) . .
O1 Cd1 C1 C2 65(2) 2_544 .
O2 Cd1 C1 C2 62(2) . .
O4 Cd1 C1 C2 -85(2) . .
O5 Cd1 C1 C2 -32(2) . .
O1 Cd1 C1 C2 -121(2) . .
C15 Cd1 C1 C2 -54(2) . .
O2 C1 C2 C4 -22.8(5) . .
O1 C1 C2 C4 160.5(3) . .
Cd1 C1 C2 C4 -82(2) . .
O2 C1 C2 C3 103.9(4) . .
O1 C1 C2 C3 -72.8(4) . .
Cd1 C1 C2 C3 45(2) . .
C3 C2 C4 C13 -22.8(6) . .
C1 C2 C4 C13 100.6(4) . .
C3 C2 C4 C5 157.6(4) . .
C1 C2 C4 C5 -79.1(4) . .
C13 C4 C5 C6 -0.4(6) . .
C2 C4 C5 C6 179.2(4) . .
C4 C5 C6 C7 -0.2(7) . .
C5 C6 C7 C12 0.4(6) . .
C5 C6 C7 C8 -178.7(4) . .
C12 C7 C8 C9 -0.8(6) . .
C6 C7 C8 C9 178.3(4) . .
C7 C8 C9 O3 -177.5(4) . .
C7 C8 C9 C10 1.2(7) . .
C14 O3 C9 C8 -0.4(7) . .
C14 O3 C9 C10 -179.2(5) . .
C8 C9 C10 C11 -0.1(7) . .
O3 C9 C10 C11 178.7(4) . .
C9 C10 C11 C12 -1.3(7) . .
C8 C7 C12 C13 179.1(4) . .
C6 C7 C12 C13 -0.1(5) . .
C8 C7 C12 C11 -0.5(6) . .
C6 C7 C12 C11 -179.7(4) . .
C10 C11 C12 C13 -178.0(4) . .
C10 C11 C12 C7 1.6(6) . .
C5 C4 C13 C12 0.8(6) . .
C2 C4 C13 C12 -178.9(3) . .
C7 C12 C13 C4 -0.5(6) . .
C11 C12 C13 C4 179.0(4) . .
Cd1 O4 C15 O5 -7.0(4) . .
Cd1 O4 C15 C16 165.7(3) . .
Cd1 O5 C15 O4 7.0(4) . .
Cd1 O5 C15 C16 -166.1(3) . .
O1W Cd1 C15 O4 11.0(3) . .
O1 Cd1 C15 O4 108.3(3) 2_544 .
O2 Cd1 C15 O4 -152.0(3) . .
O5 Cd1 C15 O4 -173.0(4) . .
O1 Cd1 C15 O4 -94.6(3) . .
C1 Cd1 C15 O4 -121.2(3) . .
O1W Cd1 C15 O5 -176.0(2) . .
O1 Cd1 C15 O5 -78.7(2) 2_544 .
O2 Cd1 C15 O5 21.0(3) . .
O4 Cd1 C15 O5 173.0(4) . .
O1 Cd1 C15 O5 78.4(2) . .
C1 Cd1 C15 O5 51.8(3) . .
O1W Cd1 C15 C16 -91.8(13) . .
O1 Cd1 C15 C16 5.5(13) 2_544 .
O2 Cd1 C15 C16 105.2(13) . .
O4 Cd1 C15 C16 -102.8(14) . .
O5 Cd1 C15 C16 84.2(13) . .
O1 Cd1 C15 C16 162.6(13) . .
C1 Cd1 C15 C16 136.0(13) . .
O4 C15 C16 C17 156.4(4) . .
O5 C15 C16 C17 -30.8(5) . .
Cd1 C15 C16 C17 -108.3(13) . .
O4 C15 C16 C18 25.2(6) . .
O5 C15 C16 C18 -161.9(4) . .
Cd1 C15 C16 C18 120.5(13) . .
C17 C16 C18 C27 -25.3(7) . .
C15 C16 C18 C27 104.1(5) . .
C17 C16 C18 C19 151.5(4) . .
C15 C16 C18 C19 -79.0(5) . .
C27 C18 C19 C20 -1.4(7) . .
C16 C18 C19 C20 -178.4(4) . .
C18 C19 C20 C21 0.8(7) . .
C19 C20 C21 C26 0.1(7) . .
C19 C20 C21 C22 179.7(4) . .
C26 C21 C22 C23 -1.3(6) . .
C20 C21 C22 C23 179.1(4) . .
C28 O6 C23 C22 -1.3(8) . .
C28 O6 C23 C24 179.8(5) . .
C21 C22 C23 O6 -177.9(4) . .
C21 C22 C23 C24 1.0(7) . .
O6 C23 C24 C25 178.9(4) . .
C22 C23 C24 C25 -0.2(7) . .
C23 C24 C25 C26 -0.4(7) . .
C24 C25 C26 C27 -179.2(4) . .
C24 C25 C26 C21 0.2(7) . .
C22 C21 C26 C25 0.7(6) . .
C20 C21 C26 C25 -179.7(4) . .
C22 C21 C26 C27 -179.9(4) . .
C20 C21 C26 C27 -0.2(6) . .
C19 C18 C27 C26 1.3(7) . .
C16 C18 C27 C26 178.1(4) . .
C25 C26 C27 C18 179.0(4) . .
C21 C26 C27 C18 -0.5(6) . .
