#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/98/7019890.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_7019890
loop_
_publ_author_name
'He, Wei-Wei'
'Yang, Jin'
'Yang, Yan'
'Liu, Ying-Ying'
'Ma, Jian-Fang'
_publ_section_title
;
 A series of chiral coordination polymers containing helicals assembled
 from a new chiral (R)-2-(4'-(4''-carboxybenzyloxy)phenoxy)propanoic acid:
 syntheses, structures and photoluminescent properties.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9737
_journal_page_last               9747
_journal_paper_doi               10.1039/c2dt30863k
_journal_volume                  41
_journal_year                    2012
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C29 H22 Cd N2 O6'
_chemical_formula_sum            'C29 H22 Cd N2 O6'
_chemical_formula_weight         606.89
_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                   8.2904(3)
_cell_length_b                   16.5876(5)
_cell_length_c                   18.3294(8)
_cell_measurement_reflns_used    4373
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1964
_cell_measurement_theta_min      2.7411
_cell_volume                     2520.62(16)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9865
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    0.914
_exptl_absorpt_correction_T_max  0.8455
_exptl_absorpt_correction_T_min  0.7647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4428
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0358P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0816
_reflns_number_gt                3927
_reflns_number_total             4428
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2dt30863k.txt
_cod_data_source_block           Compound-4
_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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     'p 2ac 2ab'
_cod_database_code               7019890
#BEGIN Tags that were not found in dictionaries:
_check                           for
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, 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 0.08066(4) 0.738136(17) 0.469909(17) 0.03951(11) Uani 1 1 d U
C1 C 0.0839(7) 0.5756(3) 0.5084(3) 0.0509(12) Uani 1 1 d U
C2 C 0.0694(6) 0.4848(2) 0.5149(3) 0.0464(12) Uani 1 1 d .
C3 C 0.1047(8) 0.4464(3) 0.5789(3) 0.0608(15) Uani 1 1 d .
H3 H 0.1409 0.4762 0.6187 0.073 Uiso 1 1 calc R
C4 C 0.0871(9) 0.3639(3) 0.5853(3) 0.0676(15) Uani 1 1 d .
H4 H 0.1118 0.3388 0.6293 0.081 Uiso 1 1 calc R
C5 C 0.0336(6) 0.3185(2) 0.5275(3) 0.0511(13) Uani 1 1 d .
C6 C -0.0022(6) 0.3573(3) 0.4630(3) 0.0552(13) Uani 1 1 d .
H6 H -0.0380 0.3276 0.4232 0.066 Uiso 1 1 calc R
C7 C 0.0143(6) 0.4397(3) 0.4569(3) 0.0545(14) Uani 1 1 d .
H7 H -0.0120 0.4650 0.4132 0.065 Uiso 1 1 calc R
C8 C 0.0036(7) 0.2291(3) 0.5328(3) 0.0613(13) Uani 1 1 d .
H8A H -0.1110 0.2192 0.5389 0.074 Uiso 1 1 calc R
H8B H 0.0383 0.2030 0.4882 0.074 Uiso 1 1 calc R
C9 C 0.0542(6) 0.1181(2) 0.6127(3) 0.0462(13) Uani 1 1 d .
C10 C 0.1296(7) 0.0908(3) 0.6742(3) 0.0588(15) Uani 1 1 d .
H10 H 0.2031 0.1240 0.6981 0.071 Uiso 1 1 calc R
C11 C 0.0986(8) 0.0151(3) 0.7013(3) 0.0541(14) Uani 1 1 d .
H11 H 0.1487 -0.0023 0.7439 0.065 Uiso 1 1 calc R
C12 C -0.0081(6) -0.0351(2) 0.6647(3) 0.0407(11) Uani 1 1 d .
C13 C -0.0782(6) -0.0095(2) 0.6019(2) 0.0430(11) Uani 1 1 d .
H13 H -0.1463 -0.0439 0.5762 0.052 Uiso 1 1 calc R
C14 C -0.0484(6) 0.0682(3) 0.5756(3) 0.0481(13) Uani 1 1 d .
H14 H -0.0983 0.0859 0.5331 0.058 Uiso 1 1 calc R
C15 C -0.1355(6) -0.1647(3) 0.6597(2) 0.0404(12) Uani 1 1 d .
H15 H -0.2380 -0.1388 0.6470 0.048 Uiso 1 1 calc R
C16 C -0.1665(7) -0.2335(3) 0.7123(3) 0.0554(13) Uani 1 1 d .
H16A H -0.2166 -0.2131 0.7557 0.083 Uiso 1 1 calc R
H16B H -0.0660 -0.2588 0.7247 0.083 Uiso 1 1 calc R
H16C H -0.2363 -0.2724 0.6897 0.083 Uiso 1 1 calc R
C17 C -0.0574(6) -0.1975(2) 0.5918(2) 0.0359(10) Uani 1 1 d .
C18 C -0.1293(6) 0.6898(3) 0.3213(3) 0.0534(15) Uani 1 1 d .
H18 H -0.1233 0.6384 0.3413 0.064 Uiso 1 1 calc R
C19 C -0.2131(7) 0.7001(4) 0.2564(3) 0.0638(16) Uani 1 1 d .
H19 H -0.2616 0.6562 0.2337 0.077 Uiso 1 1 calc R
C20 C -0.2237(7) 0.7740(4) 0.2268(3) 0.0701(17) Uani 1 1 d .
H20 H -0.2785 0.7813 0.1830 0.084 Uiso 1 1 calc R
C21 C -0.1520(7) 0.8405(4) 0.2618(3) 0.0572(15) Uani 1 1 d .
C22 C -0.1594(8) 0.9209(4) 0.2342(3) 0.0754(19) Uani 1 1 d .
H22 H -0.2153 0.9310 0.1911 0.091 Uiso 1 1 calc R
C23 C -0.0874(9) 0.9820(4) 0.2691(3) 0.0746(17) Uani 1 1 d .
H23 H -0.0970 1.0340 0.2505 0.089 Uiso 1 1 calc R
C24 C 0.0025(7) 0.9695(3) 0.3334(3) 0.0575(14) Uani 1 1 d .
C25 C 0.0831(8) 1.0297(3) 0.3711(3) 0.0643(15) Uani 1 1 d .
H25 H 0.0778 1.0825 0.3543 0.077 Uiso 1 1 calc R
C26 C 0.1686(7) 1.0132(3) 0.4316(3) 0.0621(16) Uani 1 1 d .
H26 H 0.2249 1.0537 0.4558 0.074 Uiso 1 1 calc R
C27 C 0.1712(6) 0.9333(3) 0.4575(3) 0.0556(14) Uani 1 1 d .
H27 H 0.2293 0.9218 0.4996 0.067 Uiso 1 1 calc R
C28 C 0.0120(6) 0.8907(3) 0.3630(3) 0.0453(12) Uani 1 1 d .
C29 C -0.0677(6) 0.8257(3) 0.3262(2) 0.0438(11) Uani 1 1 d .
N1 N -0.0567(4) 0.7505(2) 0.35613(19) 0.0441(9) Uani 1 1 d .
N2 N 0.0953(5) 0.8746(2) 0.4247(2) 0.0447(9) Uani 1 1 d .
O1 O 0.1346(5) 0.6153(2) 0.5595(2) 0.0758(12) Uani 1 1 d U
O2 O 0.0429(4) 0.60580(18) 0.4477(2) 0.0608(10) Uani 1 1 d U
O3 O 0.0886(5) 0.19686(17) 0.5925(2) 0.0657(10) Uani 1 1 d .
O4 O -0.0352(4) -0.10829(17) 0.69806(16) 0.0480(9) Uani 1 1 d .
O5 O -0.1482(3) -0.23357(17) 0.54647(16) 0.0417(7) Uani 1 1 d .
O6 O 0.0893(4) -0.19088(16) 0.58203(16) 0.0418(7) Uani 1 1 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'
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
O2 Cd1 O5 94.66(12) . 3_556
O2 Cd1 O6 130.13(12) . 1_565
O5 Cd1 O6 95.82(11) 3_556 1_565
O2 Cd1 N1 81.95(13) . .
O5 Cd1 N1 111.11(11) 3_556 .
O6 Cd1 N1 136.88(11) 1_565 .
O2 Cd1 O5 100.70(12) . 1_565
O5 Cd1 O5 149.87(6) 3_556 1_565
O6 Cd1 O5 54.63(10) 1_565 1_565
N1 Cd1 O5 96.70(11) . 1_565
O2 Cd1 N2 149.11(14) . .
O5 Cd1 N2 86.34(13) 3_556 .
O6 Cd1 N2 80.24(11) 1_565 .
N1 Cd1 N2 69.06(13) . .
O5 Cd1 N2 93.27(12) 1_565 .
O2 Cd1 C17 118.09(13) . 1_565
O5 Cd1 C17 122.48(12) 3_556 1_565
O6 Cd1 C17 26.85(12) 1_565 1_565
N1 Cd1 C17 118.82(14) . 1_565
O5 Cd1 C17 27.77(11) 1_565 1_565
N2 Cd1 C17 86.28(12) . 1_565
O1 C1 O2 123.6(4) . .
O1 C1 C2 120.3(5) . .
O2 C1 C2 116.1(4) . .
C3 C2 C7 118.7(4) . .
C3 C2 C1 120.9(4) . .
C7 C2 C1 120.4(4) . .
C2 C3 C4 120.8(5) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C5 C4 C3 120.9(5) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
C4 C5 C6 118.3(4) . .
C4 C5 C8 123.0(5) . .
C6 C5 C8 118.7(5) . .
C7 C6 C5 120.8(5) . .
C7 C6 H6 119.6 . .
C5 C6 H6 119.6 . .
C6 C7 C2 120.6(5) . .
C6 C7 H7 119.7 . .
C2 C7 H7 119.7 . .
O3 C8 C5 110.0(4) . .
O3 C8 H8A 109.7 . .
C5 C8 H8A 109.7 . .
O3 C8 H8B 109.7 . .
C5 C8 H8B 109.7 . .
H8A C8 H8B 108.2 . .
C10 C9 C14 119.6(4) . .
C10 C9 O3 116.0(4) . .
C14 C9 O3 124.4(5) . .
C9 C10 C11 121.0(5) . .
C9 C10 H10 119.5 . .
C11 C10 H10 119.5 . .
C10 C11 C12 119.5(5) . .
C10 C11 H11 120.2 . .
C12 C11 H11 120.2 . .
C13 C12 O4 125.6(4) . .
C13 C12 C11 119.7(4) . .
O4 C12 C11 114.7(4) . .
C12 C13 C14 120.3(4) . .
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
C9 C14 C13 119.8(5) . .
C9 C14 H14 120.1 . .
C13 C14 H14 120.1 . .
O4 C15 C17 113.0(4) . .
O4 C15 C16 106.1(4) . .
C17 C15 C16 109.0(4) . .
O4 C15 H15 109.5 . .
C17 C15 H15 109.5 . .
C16 C15 H15 109.5 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O6 C17 O5 122.1(4) . .
O6 C17 C15 120.8(4) . .
O5 C17 C15 117.1(4) . .
O6 C17 Cd1 60.2(2) . 1_545
O5 C17 Cd1 61.9(2) . 1_545
C15 C17 Cd1 178.1(3) . 1_545
N1 C18 C19 122.9(5) . .
N1 C18 H18 118.5 . .
C19 C18 H18 118.5 . .
C20 C19 C18 119.4(6) . .
C20 C19 H19 120.3 . .
C18 C19 H19 120.3 . .
C19 C20 C21 120.2(5) . .
C19 C20 H20 119.9 . .
C21 C20 H20 119.9 . .
C29 C21 C20 117.4(5) . .
C29 C21 C22 119.2(6) . .
C20 C21 C22 123.5(6) . .
C23 C22 C21 121.2(6) . .
C23 C22 H22 119.4 . .
C21 C22 H22 119.4 . .
C22 C23 C24 121.6(5) . .
C22 C23 H23 119.2 . .
C24 C23 H23 119.2 . .
C25 C24 C23 124.5(5) . .
C25 C24 C28 116.5(5) . .
C23 C24 C28 119.0(6) . .
C26 C25 C24 121.3(5) . .
C26 C25 H25 119.3 . .
C24 C25 H25 119.3 . .
C25 C26 C27 118.5(5) . .
C25 C26 H26 120.7 . .
C27 C26 H26 120.7 . .
N2 C27 C26 122.6(5) . .
N2 C27 H27 118.7 . .
C26 C27 H27 118.7 . .
N2 C28 C24 122.0(5) . .
N2 C28 C29 118.7(4) . .
C24 C28 C29 119.2(5) . .
N1 C29 C21 122.3(5) . .
N1 C29 C28 117.9(4) . .
C21 C29 C28 119.8(5) . .
C18 N1 C29 117.8(4) . .
C18 N1 Cd1 124.6(3) . .
C29 N1 Cd1 117.5(3) . .
C27 N2 C28 119.0(4) . .
C27 N2 Cd1 124.4(3) . .
C28 N2 Cd1 116.5(3) . .
C1 O2 Cd1 100.9(3) . .
C9 O3 C8 117.6(4) . .
C12 O4 C15 116.8(3) . .
C17 O5 Cd1 133.6(3) . 3_456
C17 O5 Cd1 90.3(3) . 1_545
Cd1 O5 Cd1 134.23(13) 3_456 1_545
C17 O6 Cd1 93.0(3) . 1_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.254(3) .
Cd1 O5 2.269(3) 3_556
Cd1 O6 2.370(3) 1_565
Cd1 N1 2.385(4) .
Cd1 O5 2.406(3) 1_565
Cd1 N2 2.414(4) .
Cd1 C17 2.728(5) 1_565
C1 O1 1.219(6) .
C1 O2 1.267(6) .
C1 C2 1.515(6) .
C2 C3 1.368(7) .
C2 C7 1.378(7) .
C3 C4 1.381(6) .
C3 H3 0.9300 .
C4 C5 1.373(7) .
C4 H4 0.9300 .
C5 C6 1.379(8) .
C5 C8 1.506(6) .
C6 C7 1.378(6) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 O3 1.406(6) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.367(7) .
C9 C14 1.368(7) .
C9 O3 1.387(5) .
C10 C11 1.375(7) .
C10 H10 0.9300 .
C11 C12 1.389(7) .
C11 H11 0.9300 .
C12 C13 1.357(6) .
C12 O4 1.378(5) .
C13 C14 1.398(6) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 O4 1.435(5) .
C15 C17 1.505(7) .
C15 C16 1.516(6) .
C15 H15 0.9800 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 O6 1.234(6) .
C17 O5 1.271(5) .
C17 Cd1 2.728(5) 1_545
C18 N1 1.336(6) .
C18 C19 1.387(7) .
C18 H18 0.9300 .
C19 C20 1.345(8) .
C19 H19 0.9300 .
C20 C21 1.407(8) .
C20 H20 0.9300 .
C21 C29 1.394(7) .
C21 C22 1.428(8) .
C22 C23 1.339(9) .
C22 H22 0.9300 .
C23 C24 1.410(8) .
C23 H23 0.9300 .
C24 C25 1.386(8) .
C24 C28 1.419(7) .
C25 C26 1.344(8) .
C25 H25 0.9300 .
C26 C27 1.408(7) .
C26 H26 0.9300 .
C27 N2 1.306(6) .
C27 H27 0.9300 .
C28 N2 1.351(6) .
C28 C29 1.433(7) .
C29 N1 1.364(6) .
O5 Cd1 2.269(3) 3_456
O5 Cd1 2.406(3) 1_545
O6 Cd1 2.370(3) 1_545
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
O1 C1 C2 C3 3.5(9) . .
O2 C1 C2 C3 -177.5(6) . .
O1 C1 C2 C7 -179.0(5) . .
O2 C1 C2 C7 0.0(8) . .
C7 C2 C3 C4 0.7(9) . .
C1 C2 C3 C4 178.2(6) . .
C2 C3 C4 C5 -0.1(11) . .
C3 C4 C5 C6 0.0(10) . .
C3 C4 C5 C8 -176.5(6) . .
C4 C5 C6 C7 -0.4(8) . .
C8 C5 C6 C7 176.2(5) . .
C5 C6 C7 C2 1.0(8) . .
C3 C2 C7 C6 -1.1(8) . .
C1 C2 C7 C6 -178.6(5) . .
C4 C5 C8 O3 -20.6(8) . .
C6 C5 C8 O3 162.9(5) . .
C14 C9 C10 C11 -2.9(8) . .
O3 C9 C10 C11 176.8(5) . .
C9 C10 C11 C12 1.6(9) . .
C10 C11 C12 C13 1.2(8) . .
C10 C11 C12 O4 -177.6(5) . .
O4 C12 C13 C14 176.0(4) . .
C11 C12 C13 C14 -2.6(8) . .
C10 C9 C14 C13 1.5(8) . .
O3 C9 C14 C13 -178.2(5) . .
C12 C13 C14 C9 1.2(8) . .
O4 C15 C17 O6 16.5(6) . .
C16 C15 C17 O6 -101.3(5) . .
O4 C15 C17 O5 -165.2(3) . .
C16 C15 C17 O5 77.1(5) . .
O4 C15 C17 Cd1 137(10) . 1_545
C16 C15 C17 Cd1 19(10) . 1_545
N1 C18 C19 C20 -0.3(9) . .
C18 C19 C20 C21 -0.8(9) . .
C19 C20 C21 C29 1.7(8) . .
C19 C20 C21 C22 -179.3(6) . .
C29 C21 C22 C23 -0.2(9) . .
C20 C21 C22 C23 -179.1(6) . .
C21 C22 C23 C24 1.8(11) . .
C22 C23 C24 C25 178.4(6) . .
C22 C23 C24 C28 -2.2(9) . .
C23 C24 C25 C26 -179.0(6) . .
C28 C24 C25 C26 1.6(9) . .
C24 C25 C26 C27 -1.9(9) . .
C25 C26 C27 N2 0.7(8) . .
C25 C24 C28 N2 -0.2(8) . .
C23 C24 C28 N2 -179.6(5) . .
C25 C24 C28 C29 -179.6(5) . .
C23 C24 C28 C29 1.0(8) . .
C20 C21 C29 N1 -1.5(8) . .
C22 C21 C29 N1 179.5(5) . .
C20 C21 C29 C28 178.0(5) . .
C22 C21 C29 C28 -1.0(8) . .
N2 C28 C29 N1 0.7(7) . .
C24 C28 C29 N1 -179.9(4) . .
N2 C28 C29 C21 -178.9(5) . .
C24 C28 C29 C21 0.6(7) . .
C19 C18 N1 C29 0.5(7) . .
C19 C18 N1 Cd1 177.5(4) . .
C21 C29 N1 C18 0.4(7) . .
C28 C29 N1 C18 -179.1(4) . .
C21 C29 N1 Cd1 -176.8(4) . .
C28 C29 N1 Cd1 3.7(6) . .
O2 Cd1 N1 C18 9.6(4) . .
O5 Cd1 N1 C18 101.5(4) 3_556 .
O6 Cd1 N1 C18 -133.7(3) 1_565 .
O5 Cd1 N1 C18 -90.3(4) 1_565 .
N2 Cd1 N1 C18 178.7(4) . .
C17 Cd1 N1 C18 -108.1(4) 1_565 .
O2 Cd1 N1 C29 -173.4(3) . .
O5 Cd1 N1 C29 -81.5(3) 3_556 .
O6 Cd1 N1 C29 43.3(4) 1_565 .
O5 Cd1 N1 C29 86.7(3) 1_565 .
N2 Cd1 N1 C29 -4.3(3) . .
C17 Cd1 N1 C29 68.9(4) 1_565 .
C26 C27 N2 C28 0.7(8) . .
C26 C27 N2 Cd1 -176.0(4) . .
C24 C28 N2 C27 -0.9(7) . .
C29 C28 N2 C27 178.5(5) . .
C24 C28 N2 Cd1 176.0(4) . .
C29 C28 N2 Cd1 -4.6(6) . .
O2 Cd1 N2 C27 -157.4(4) . .
O5 Cd1 N2 C27 -64.4(4) 3_556 .
O6 Cd1 N2 C27 32.1(4) 1_565 .
N1 Cd1 N2 C27 -178.7(4) . .
O5 Cd1 N2 C27 85.4(4) 1_565 .
C17 Cd1 N2 C27 58.5(4) 1_565 .
O2 Cd1 N2 C28 25.9(5) . .
O5 Cd1 N2 C28 118.8(3) 3_556 .
O6 Cd1 N2 C28 -144.6(3) 1_565 .
N1 Cd1 N2 C28 4.6(3) . .
O5 Cd1 N2 C28 -91.4(3) 1_565 .
C17 Cd1 N2 C28 -118.2(3) 1_565 .
O1 C1 O2 Cd1 -2.6(7) . .
C2 C1 O2 Cd1 178.4(4) . .
O5 Cd1 O2 C1 79.5(4) 3_556 .
O6 Cd1 O2 C1 -22.1(4) 1_565 .
N1 Cd1 O2 C1 -169.8(4) . .
O5 Cd1 O2 C1 -74.4(4) 1_565 .
N2 Cd1 O2 C1 170.2(4) . .
C17 Cd1 O2 C1 -51.3(4) 1_565 .
C10 C9 O3 C8 -175.1(5) . .
C14 C9 O3 C8 4.7(7) . .
C5 C8 O3 C9 169.6(4) . .
C13 C12 O4 C15 5.7(7) . .
C11 C12 O4 C15 -175.7(4) . .
C17 C15 O4 C12 68.9(5) . .
C16 C15 O4 C12 -171.7(4) . .
O6 C17 O5 Cd1 -165.4(3) . 3_456
C15 C17 O5 Cd1 16.3(5) . 3_456
Cd1 C17 O5 Cd1 -165.5(3) 1_545 3_456
O6 C17 O5 Cd1 0.1(4) . 1_545
C15 C17 O5 Cd1 -178.2(3) . 1_545
O5 C17 O6 Cd1 -0.1(4) . 1_545
C15 C17 O6 Cd1 178.1(3) . 1_545
