#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/90/2229089.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2229089
loop_
_publ_author_name
'Jiang, Tao'
'Ng, Seik Weng'
_publ_section_title
;
 catena-Poly[[aquabis[2-(3-benzoylphenyl)propanoato-κ²O¹,O^1'^]cadmium(II)]-μ-4,4'-bipyridine-κ²N:N']
;
_journal_coeditor_code           HG2790
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m209
_journal_paper_doi               10.1107/S1600536811001280
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd (C16 H13 O3)2 (C10 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C42 H36 Cd N2 O7'
_chemical_formula_sum            'C42 H36 Cd N2 O7'
_chemical_formula_weight         793.13
_chemical_name_systematic
;
catena-Poly[[aquabis[2-(3-benzoylphenyl)propanoato-
κ²O¹,O^1'^]cadmium(II)]-μ-4,4'-bipyridine-
κ²N:N']
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 119.5390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.3242(5)
_cell_length_b                   6.2561(2)
_cell_length_c                   23.6171(4)
_cell_measurement_reflns_used    24003
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.2
_cell_volume                     3640.97(15)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0152
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            25489
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  0.9083
_exptl_absorpt_correction_T_min  0.8749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4128
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0418P)²+4.0713P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                3904
_reflns_number_total             4128
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hg2790.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2229089
_cod_database_fobs_code          2229089
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'
'-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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd1 0.5000 0.57510(3) 0.7500 0.03727(8) Uani d S 1 . .
O O1 0.40639(7) 0.6179(3) 0.67563(9) 0.0607(5) Uani d . 1 . .
O O2 0.43201(9) 0.2876(3) 0.70014(11) 0.0704(5) Uani d . 1 . .
O O3 0.40988(11) 0.0777(4) 0.45591(12) 0.0850(7) Uani d . 1 B .
O O1W 0.5000 0.9428(4) 0.7500 0.0785(10) Uani d S 1 . .
H H1 0.4679 0.9876 0.7303 0.118 Uiso calc R 1 . .
N N1 0.50515(8) 0.5506(3) 0.65299(9) 0.0442(4) Uani d . 1 . .
C C1 0.39770(10) 0.4249(5) 0.66638(11) 0.0532(6) Uani d . 1 B .
C C2 0.34256(14) 0.3558(9) 0.60990(15) 0.1154(18) Uani d D 1 . .
H H2 0.3500 0.2034 0.6086 0.138 Uiso calc PR 0.50 A 1
H H2' 0.3186 0.4612 0.6136 0.138 Uiso calc PR 0.50 A 2
C C3 0.3003(2) 0.3399(14) 0.6217(3) 0.0763(17) Uani d PD 0.50 B 1
H H3A 0.3135 0.2957 0.6659 0.114 Uiso calc PR 0.50 B 1
H H3B 0.2747 0.2366 0.5927 0.114 Uiso calc PR 0.50 B 1
H H3C 0.2828 0.4764 0.6147 0.114 Uiso calc PR 0.50 B 1
C C3' 0.3174(3) 0.1758(11) 0.6087(3) 0.0765(18) Uani d PD 0.50 B 2
H H3'1 0.3217 0.1494 0.6511 0.115 Uiso calc PR 0.50 B 2
H H3'2 0.3328 0.0595 0.5967 0.115 Uiso calc PR 0.50 B 2
H H3'3 0.2795 0.1883 0.5775 0.115 Uiso calc PR 0.50 B 2
C C4 0.33928(11) 0.4258(6) 0.54630(13) 0.0717(10) Uani d . 1 B .
C C5 0.35646(10) 0.2915(5) 0.51355(11) 0.0600(7) Uani d . 1 . .
H H5 0.3699 0.1568 0.5304 0.072 Uiso calc R 1 B .
C C6 0.35392(10) 0.3555(4) 0.45536(11) 0.0512(5) Uani d . 1 B .
C C7 0.33546(11) 0.5580(4) 0.43111(13) 0.0561(6) Uani d . 1 . .
H H7 0.3340 0.6025 0.3927 0.067 Uiso calc R 1 B .
C C8 0.31913(12) 0.6943(6) 0.46458(15) 0.0712(8) Uani d . 1 B .
H H8 0.3070 0.8312 0.4488 0.085 Uiso calc R 1 . .
C C9 0.32088(12) 0.6274(7) 0.52109(16) 0.0799(10) Uani d . 1 . .
H H9 0.3094 0.7198 0.5428 0.096 Uiso calc R 1 B .
C C10 0.37381(11) 0.2037(4) 0.42323(12) 0.0561(6) Uani d . 1 . .
C C11 0.34975(11) 0.2039(4) 0.35106(12) 0.0523(5) Uani d . 1 B .
C C12 0.29677(12) 0.2666(5) 0.30938(14) 0.0625(7) Uani d . 1 . .
H H12 0.2751 0.3145 0.3262 0.075 Uiso calc R 1 B .
C C13 0.27593(15) 0.2578(6) 0.24244(15) 0.0805(9) Uani d . 1 B .
H H13 0.2404 0.3000 0.2144 0.097 Uiso calc R 1 . .
C C14 0.30791(18) 0.1868(6) 0.21779(16) 0.0863(11) Uani d . 1 . .
H H14 0.2938 0.1803 0.1730 0.104 Uiso calc R 1 B .
C C15 0.36051(17) 0.1253(6) 0.25842(18) 0.0837(10) Uani d . 1 B .
H H15 0.3821 0.0796 0.2412 0.100 Uiso calc R 1 . .
C C16 0.38120(13) 0.1315(5) 0.32456(15) 0.0671(7) Uani d . 1 . .
H H16 0.4166 0.0868 0.3520 0.080 Uiso calc R 1 B .
C C17 0.47859(10) 0.6901(4) 0.60522(10) 0.0496(5) Uani d . 1 . .
H H17 0.4608 0.8029 0.6125 0.060 Uiso calc R 1 . .
C C18 0.47596(10) 0.6764(4) 0.54526(10) 0.0492(5) Uani d . 1 . .
H H18 0.4571 0.7794 0.5136 0.059 Uiso calc R 1 . .
C C19 0.50120(9) 0.5111(4) 0.53218(9) 0.0419(4) Uani d . 1 . .
C C20 0.52919(13) 0.3651(5) 0.58225(12) 0.0653(8) Uani d . 1 . .
H H20 0.5471 0.2503 0.5762 0.078 Uiso calc R 1 . .
C C21 0.53023(13) 0.3917(5) 0.64114(12) 0.0634(8) Uani d . 1 . .
H H21 0.5495 0.2932 0.6741 0.076 Uiso calc R 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1W Cd1 O1 . 6_657 83.50(5) ?
O1W Cd1 O1 . . 83.50(5) ?
O1 Cd1 O1 6_657 . 167.01(11) ?
O1W Cd1 N1 . . 93.71(5) ?
O1 Cd1 N1 6_657 . 98.30(7) ?
O1 Cd1 N1 . . 82.55(7) ?
O1W Cd1 N1 . 6_657 93.71(5) ?
O1 Cd1 N1 6_657 6_657 82.55(7) ?
O1 Cd1 N1 . 6_657 98.30(7) ?
N1 Cd1 N1 . 6_657 172.58(10) ?
O1W Cd1 O2 . . 136.77(6) ?
O1 Cd1 O2 6_657 . 139.63(8) ?
O1 Cd1 O2 . . 53.34(8) ?
N1 Cd1 O2 . . 84.10(7) ?
N1 Cd1 O2 6_657 . 90.49(7) ?
O1W Cd1 O2 . 6_657 136.77(6) ?
O1 Cd1 O2 6_657 6_657 53.34(8) ?
O1 Cd1 O2 . 6_657 139.63(8) ?
N1 Cd1 O2 . 6_657 90.49(7) ?
N1 Cd1 O2 6_657 6_657 84.10(7) ?
O2 Cd1 O2 . 6_657 86.47(11) ?
C1 O1 Cd1 . . 94.23(16) ?
C1 O2 Cd1 . . 88.96(17) ?
Cd1 O1W H1 . . 109.5 ?
C17 N1 C21 . . 116.76(19) ?
C17 N1 Cd1 . . 119.96(15) ?
C21 N1 Cd1 . . 123.07(15) ?
O1 C1 O2 . . 122.6(2) ?
O1 C1 C2 . . 117.4(3) ?
O2 C1 C2 . . 120.0(3) ?
O1 C1 Cd1 . . 59.23(13) ?
O2 C1 Cd1 . . 64.04(14) ?
C2 C1 Cd1 . . 169.56(19) ?
C3' C2 C3 . . 54.9(5) ?
C3' C2 C4 . . 116.9(4) ?
C3 C2 C4 . . 126.2(4) ?
C3' C2 C1 . . 124.3(5) ?
C3 C2 C1 . . 117.7(4) ?
C4 C2 C1 . . 108.5(2) ?
C3' C2 H2 . . 45.1 ?
C3 C2 H2 . . 99.2 ?
C4 C2 H2 . . 99.2 ?
C1 C2 H2 . . 99.2 ?
C3' C2 H2' . . 100.7 ?
C3 C2 H2' . . 46.6 ?
C4 C2 H2' . . 100.7 ?
C1 C2 H2' . . 100.7 ?
H2 C2 H2' . . 145.7 ?
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 ?
C2 C3' H3'1 . . 109.5 ?
C2 C3' H3'2 . . 109.5 ?
H3'1 C3' H3'2 . . 109.5 ?
C2 C3' H3'3 . . 109.5 ?
H3'1 C3' H3'3 . . 109.5 ?
H3'2 C3' H3'3 . . 109.5 ?
C9 C4 C5 . . 118.4(3) ?
C9 C4 C2 . . 120.9(4) ?
C5 C4 C2 . . 120.7(4) ?
C4 C5 C6 . . 120.9(3) ?
C4 C5 H5 . . 119.5 ?
C6 C5 H5 . . 119.5 ?
C7 C6 C5 . . 119.7(3) ?
C7 C6 C10 . . 122.3(2) ?
C5 C6 C10 . . 118.0(3) ?
C6 C7 C8 . . 119.4(3) ?
C6 C7 H7 . . 120.3 ?
C8 C7 H7 . . 120.3 ?
C9 C8 C7 . . 120.2(3) ?
C9 C8 H8 . . 119.9 ?
C7 C8 H8 . . 119.9 ?
C8 C9 C4 . . 121.4(3) ?
C8 C9 H9 . . 119.3 ?
C4 C9 H9 . . 119.3 ?
O3 C10 C6 . . 120.0(2) ?
O3 C10 C11 . . 119.5(3) ?
C6 C10 C11 . . 120.5(2) ?
C12 C11 C16 . . 118.8(3) ?
C12 C11 C10 . . 122.5(2) ?
C16 C11 C10 . . 118.7(3) ?
C11 C12 C13 . . 120.1(3) ?
C11 C12 H12 . . 120.0 ?
C13 C12 H12 . . 120.0 ?
C14 C13 C12 . . 119.8(3) ?
C14 C13 H13 . . 120.1 ?
C12 C13 H13 . . 120.1 ?
C13 C14 C15 . . 120.8(3) ?
C13 C14 H14 . . 119.6 ?
C15 C14 H14 . . 119.6 ?
C14 C15 C16 . . 119.7(3) ?
C14 C15 H15 . . 120.1 ?
C16 C15 H15 . . 120.1 ?
C15 C16 C11 . . 120.8(3) ?
C15 C16 H16 . . 119.6 ?
C11 C16 H16 . . 119.6 ?
N1 C17 C18 . . 123.4(2) ?
N1 C17 H17 . . 118.3 ?
C18 C17 H17 . . 118.3 ?
C19 C18 C17 . . 120.3(2) ?
C19 C18 H18 . . 119.9 ?
C17 C18 H18 . . 119.9 ?
C18 C19 C20 . . 116.36(19) ?
C18 C19 C19 . 5_666 122.0(3) ?
C20 C19 C19 . 5_666 121.6(3) ?
C21 C20 C19 . . 119.7(2) ?
C21 C20 H20 . . 120.2 ?
C19 C20 H20 . . 120.2 ?
N1 C21 C20 . . 123.5(2) ?
N1 C21 H21 . . 118.3 ?
C20 C21 H21 . . 118.3 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 O1W . 2.301(3) ?
Cd1 O1 6_657 2.3653(18) ?
Cd1 O1 . 2.3653(18) ?
Cd1 N1 . 2.3713(17) ?
Cd1 N1 6_657 2.3713(17) ?
Cd1 O2 . 2.469(2) ?
Cd1 O2 6_657 2.469(2) ?
O1 C1 . 1.230(3) ?
O2 C1 . 1.247(4) ?
O3 C10 . 1.218(3) ?
O1W H1 . 0.8400 ?
N1 C17 . 1.328(3) ?
N1 C21 . 1.329(3) ?
C1 C2 . 1.534(4) ?
C2 C3' . 1.325(6) ?
C2 C3 . 1.360(6) ?
C2 C4 . 1.523(4) ?
C2 H2 . 0.9800 ?
C2 H2' . 0.9800 ?
C3 H3A . 0.9600 ?
C3 H3B . 0.9600 ?
C3 H3C . 0.9600 ?
C3' H3'1 . 0.9600 ?
C3' H3'2 . 0.9600 ?
C3' H3'3 . 0.9600 ?
C4 C9 . 1.382(5) ?
C4 C5 . 1.383(4) ?
C5 C6 . 1.399(3) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.382(4) ?
C6 C10 . 1.489(4) ?
C7 C8 . 1.388(4) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.376(5) ?
C8 H8 . 0.9300 ?
C9 H9 . 0.9300 ?
C10 C11 . 1.491(3) ?
C11 C12 . 1.385(4) ?
C11 C16 . 1.393(4) ?
C12 C13 . 1.390(4) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.370(5) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.371(6) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.372(4) ?
C15 H15 . 0.9300 ?
C16 H16 . 0.9300 ?
C17 C18 . 1.384(3) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.376(3) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.392(3) ?
C19 C19 5_666 1.494(4) ?
C20 C21 . 1.387(3) ?
C20 H20 . 0.9300 ?
C21 H21 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1w H1 O2 1_565 0.84 2.09 2.741(3) 135 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1W Cd1 O1 C1 . . . . 177.46(15) ?
O1 Cd1 O1 C1 6_657 . . . 177.46(15) ?
N1 Cd1 O1 C1 . . . . 82.84(15) ?
N1 Cd1 O1 C1 6_657 . . . -89.72(15) ?
O2 Cd1 O1 C1 . . . . -5.33(14) ?
O2 Cd1 O1 C1 6_657 . . . 0.9(2) ?
C1 Cd1 O1 C1 6_657 . . . -7.4(4) ?
O1W Cd1 O2 C1 . . . . 9.29(18) ?
O1 Cd1 O2 C1 6_657 . . . -175.73(14) ?
O1 Cd1 O2 C1 . . . . 5.24(14) ?
N1 Cd1 O2 C1 . . . . -79.84(15) ?
N1 Cd1 O2 C1 6_657 . . . 105.24(15) ?
O2 Cd1 O2 C1 6_657 . . . -170.71(18) ?
C1 Cd1 O2 C1 6_657 . . . -175.28(10) ?
O1W Cd1 N1 C17 . . . . -37.10(19) ?
O1 Cd1 N1 C17 6_657 . . . -121.1(2) ?
O1 Cd1 N1 C17 . . . . 45.85(19) ?
O2 Cd1 N1 C17 . . . . 99.6(2) ?
O2 Cd1 N1 C17 6_657 . . . -174.0(2) ?
O1W Cd1 N1 C21 . . . . 148.4(2) ?
O1 Cd1 N1 C21 6_657 . . . 64.5(2) ?
O1 Cd1 N1 C21 . . . . -128.6(2) ?
O2 Cd1 N1 C21 . . . . -74.9(2) ?
O2 Cd1 N1 C21 6_657 . . . 11.5(2) ?
C1 Cd1 N1 C21 . . . . -101.9(2) ?
C1 Cd1 N1 C21 6_657 . . . 37.7(2) ?
Cd1 O1 C1 O2 . . . . 10.1(3) ?
Cd1 O1 C1 C2 . . . . -168.7(2) ?
Cd1 O2 C1 O1 . . . . -9.6(3) ?
Cd1 O2 C1 C2 . . . . 169.1(2) ?
O1W Cd1 C1 O1 . . . . -2.68(16) ?
O1 Cd1 C1 O1 6_657 . . . -177.57(14) ?
N1 Cd1 C1 O1 . . . . -93.06(15) ?
N1 Cd1 C1 O1 6_657 . . . 93.98(15) ?
O2 Cd1 C1 O1 . . . . 170.6(2) ?
O2 Cd1 C1 O1 6_657 . . . -179.35(14) ?
O1 C1 C2 C3' . . . . -150.3(5) ?
O2 C1 C2 C3' . . . . 30.9(6) ?
Cd1 C1 C2 C3' . . . . 141.2(14) ?
O1 C1 C2 C3 . . . . -85.7(6) ?
O2 C1 C2 C3 . . . . 95.5(6) ?
Cd1 C1 C2 C3 . . . . -154.1(13) ?
O1 C1 C2 C4 . . . . 65.9(4) ?
O2 C1 C2 C4 . . . . -112.9(4) ?
Cd1 C1 C2 C4 . . . . -2.5(18) ?
C3' C2 C4 C9 . . . . 126.0(6) ?
C3 C2 C4 C9 . . . . 61.3(7) ?
C1 C2 C4 C9 . . . . -87.2(4) ?
C3' C2 C4 C5 . . . . -56.3(6) ?
C3 C2 C4 C5 . . . . -120.9(7) ?
C1 C2 C4 C5 . . . . 90.5(4) ?
C9 C4 C5 C6 . . . . -1.7(4) ?
C2 C4 C5 C6 . . . . -179.5(2) ?
C4 C5 C6 C7 . . . . 1.9(4) ?
C4 C5 C6 C10 . . . . 179.2(2) ?
C5 C6 C7 C8 . . . . -0.7(4) ?
C10 C6 C7 C8 . . . . -177.9(3) ?
C6 C7 C8 C9 . . . . -0.6(4) ?
C7 C8 C9 C4 . . . . 0.7(5) ?
C5 C4 C9 C8 . . . . 0.4(4) ?
C2 C4 C9 C8 . . . . 178.2(3) ?
C7 C6 C10 O3 . . . . 147.3(3) ?
C5 C6 C10 O3 . . . . -29.9(4) ?
C7 C6 C10 C11 . . . . -32.9(4) ?
C5 C6 C10 C11 . . . . 149.9(2) ?
O3 C10 C11 C12 . . . . 151.6(3) ?
C6 C10 C11 C12 . . . . -28.2(4) ?
O3 C10 C11 C16 . . . . -26.2(4) ?
C6 C10 C11 C16 . . . . 154.0(3) ?
C16 C11 C12 C13 . . . . -0.4(4) ?
C10 C11 C12 C13 . . . . -178.1(3) ?
C11 C12 C13 C14 . . . . 0.1(5) ?
C12 C13 C14 C15 . . . . -0.4(6) ?
C13 C14 C15 C16 . . . . 1.1(6) ?
C14 C15 C16 C11 . . . . -1.4(5) ?
C12 C11 C16 C15 . . . . 1.0(5) ?
C10 C11 C16 C15 . . . . 178.9(3) ?
C21 N1 C17 C18 . . . . 0.2(4) ?
Cd1 N1 C17 C18 . . . . -174.6(2) ?
N1 C17 C18 C19 . . . . 0.6(4) ?
C17 C18 C19 C20 . . . . -0.8(4) ?
C17 C18 C19 C19 . . . 5_666 179.3(3) ?
C18 C19 C20 C21 . . . . 0.2(5) ?
C19 C19 C20 C21 5_666 . . . -179.9(3) ?
C17 N1 C21 C20 . . . . -0.9(5) ?
Cd1 N1 C21 C20 . . . . 173.8(3) ?
C19 C20 C21 N1 . . . . 0.7(5) ?
