#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/16/2201652.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_2201652
loop_
_publ_author_name
'Okabe, Nobuo'
'Wada, Yoshio'
'Muranishi, Yasunori'
_publ_section_title
;
 A polymeric cadmium(II) complex of fusaric acid
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m372
_journal_page_last               m374
_journal_paper_doi               10.1107/S1600536802011285
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cd (C6 H4 N O2)2 (H2 O)]'
_chemical_formula_moiety         'C20 H26 Cd N2 O5'
_chemical_formula_sum            'C20 H26 Cd N2 O5'
_chemical_formula_weight         486.84
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.170(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.610(3)
_cell_length_b                   9.623(4)
_cell_length_c                   15.923(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.1
_cell_measurement_theta_min      12.0
_cell_volume                     2146.7(11)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation &
Rigaku, 1999)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation & Rigaku, 1999)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
' SIR88 (Burla et al., 1999) and DIRDIF94 (Beurskens et al., 1994)'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5402
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        1.3
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.049
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             992.0
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4939
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.1P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1878
_reflns_number_gt                2200
_reflns_number_total             4939
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wn6103.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2201652
_cod_database_fobs_code          2201652
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_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
_atom_site_type_symbol
Cd1 0.03595(4) 0.16675(6) 0.86049(4) 0.0457(2) Uani d . 1.00 . . Cd
O1 0.2285(5) 0.0718(9) 1.1430(5) 0.091(3) Uani d . 1.00 . . O
O2 0.1015(5) 0.0808(7) 1.0078(5) 0.069(2) Uani d . 1.00 . . O
O3 -0.0617(4) 0.5839(6) 0.7625(4) 0.0520(10) Uani d . 1.00 . . O
O4 0.0088(5) 0.3772(6) 0.7844(4) 0.058(2) Uani d . 1.00 . . O
O5 -0.0898(6) 0.0173(8) 0.8059(6) 0.096(3) Uani d . 1.00 . . O
N1 0.2033(5) 0.2005(7) 0.9258(5) 0.047(2) Uani d . 1.00 . . N
N2 -0.0559(5) 0.3071(6) 0.9087(4) 0.0420(10) Uani d . 1.00 . . N
C2 0.2492(6) 0.1543(9) 1.0141(6) 0.053(2) Uani d . 1.00 . . C
C3 0.3471(8) 0.1590(10) 1.0617(7) 0.079(3) Uani d . 1.00 . . C
C4 0.3993(7) 0.2070(10) 1.0173(7) 0.085(4) Uani d . 1.00 . . C
C5 0.3536(7) 0.2580(10) 0.9253(7) 0.062(2) Uani d . 1.00 . . C
C6 0.2539(6) 0.2506(10) 0.8836(6) 0.057(2) Uani d . 1.00 . . C
C7 0.1885(8) 0.0990(10) 1.0596(7) 0.063(3) Uani d . 1.00 . . C
C8 0.4081(9) 0.3120(10) 0.8729(9) 0.091(4) Uani d . 1.00 . . C
C9 0.4503(9) 0.1940(10) 0.8365(9) 0.103(4) Uani d . 1.00 . . C
C10 0.3785(9) 0.1120(10) 0.7622(9) 0.091(4) Uani d . 1.00 . . C
C11 0.4260(10) 0.008(2) 0.7220(10) 0.141(6) Uani d . 1.00 . . C
C12 -0.0773(5) 0.4328(7) 0.8710(5) 0.037(2) Uani d . 1.00 . . C
C13 -0.1289(6) 0.5261(8) 0.8970(6) 0.052(2) Uani d . 1.00 . . C
C14 -0.1584(6) 0.4836(9) 0.9627(6) 0.053(2) Uani d . 1.00 . . C
C15 -0.1378(6) 0.3556(8) 1.0014(6) 0.048(2) Uani d . 1.00 . . C
C16 -0.0869(6) 0.2686(9) 0.9713(6) 0.050(2) Uani d . 1.00 . . C
C17 -0.0408(6) 0.4672(8) 0.7999(5) 0.041(2) Uani d . 1.00 . . C
C18 -0.1711(7) 0.3050(10) 1.0724(6) 0.062(3) Uani d . 1.00 . . C
C19 -0.2673(8) 0.2460(10) 1.0299(8) 0.083(3) Uani d . 1.00 . . C
C20 -0.2969(9) 0.1870(10) 1.1040(10) 0.094(4) Uani d . 1.00 . . C
C21 -0.3070(10) 0.284(2) 1.1660(10) 0.135(6) Uani d . 1.00 . . C
H3 0.3778 0.1293 1.1236 0.0951 Uiso calc . 1.00 . . H
H4 0.4656 0.2065 1.0485 0.1026 Uiso calc . 1.00 . . H
H5WA -0.1041 -0.0199 0.8464 0.0811 Uiso calc . 1.00 . . H
H5WB -0.0697 -0.0186 0.7702 0.0811 Uiso calc . 1.00 . . H
H6 0.2208 0.2823 0.8225 0.0689 Uiso calc . 1.00 . . H
H8A 0.3654 0.3680 0.8202 0.1093 Uiso calc . 1.00 . . H
H8B 0.4595 0.3719 0.9141 0.1093 Uiso calc . 1.00 . . H
H9A 0.4929 0.2346 0.8136 0.1237 Uiso calc . 1.00 . . H
H9B 0.4880 0.1334 0.8883 0.1237 Uiso calc . 1.00 . . H
H10A 0.3363 0.1727 0.7128 0.1088 Uiso calc . 1.00 . . H
H10B 0.3406 0.0614 0.7867 0.1088 Uiso calc . 1.00 . . H
H11A 0.4706 0.0566 0.7064 0.2118 Uiso calc . 1.00 . . H
H11B 0.3777 -0.0342 0.6668 0.2118 Uiso calc . 1.00 . . H
H11C 0.4584 -0.0621 0.7678 0.2118 Uiso calc . 1.00 . . H
H13 -0.1432 0.6145 0.8709 0.0620 Uiso calc . 1.00 . . H
H14 -0.1934 0.5445 0.9809 0.0637 Uiso calc . 1.00 . . H
H16 -0.0734 0.1791 0.9956 0.0599 Uiso calc . 1.00 . . H
H18A -0.1268 0.2358 1.1120 0.0743 Uiso calc . 1.00 . . H
H18B -0.1698 0.3829 1.1119 0.0743 Uiso calc . 1.00 . . H
H19A -0.2700 0.1726 0.9871 0.0999 Uiso calc . 1.00 . . H
H19B -0.3125 0.3175 0.9939 0.0999 Uiso calc . 1.00 . . H
H20A -0.3572 0.1382 1.0713 0.1129 Uiso calc . 1.00 . . H
H20B -0.2497 0.1182 1.1411 0.1129 Uiso calc . 1.00 . . H
H21A -0.2450 0.3153 1.2108 0.2032 Uiso calc . 1.00 . . H
H21B -0.3391 0.2410 1.1988 0.2032 Uiso calc . 1.00 . . H
H21C -0.3437 0.3624 1.1314 0.2032 Uiso calc . 1.00 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cd Cd -0.807 1.202
;International Tables for Crystallography
(1992, 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
O2 Cd1 O3 . 2_546 125.8(2) yes
O2 Cd1 O4 . . 139.6(2) yes
O2 Cd1 O5 . . 94.9(3) yes
O2 Cd1 N1 . . 71.8(3) yes
O2 Cd1 N2 . . 86.2(3) yes
O3 Cd1 O4 2_546 . 85.3(2) yes
O3 Cd1 O5 2_546 . 84.3(3) yes
O3 Cd1 N1 2_546 . 81.3(2) yes
O3 Cd1 N2 2_546 . 147.3(2) yes
O4 Cd1 O5 . . 115.3(2) yes
O4 Cd1 N1 . . 91.3(2) yes
O4 Cd1 N2 . . 70.5(3) yes
O5 Cd1 N1 . . 148.5(3) yes
O5 Cd1 N2 . . 86.5(3) yes
N1 Cd1 N2 . . 119.7(2) yes
Cd1 O2 C7 . . 119.8(8) yes
Cd1 O3 C17 2_556 . 127.6(6) yes
Cd1 O4 C17 . . 119.3(6) yes
Cd1 O5 H5WA . . 116.6 no
Cd1 O5 H5WB . . 90.1 no
H5WA O5 H5WB . . 130.2 no
Cd1 N1 C2 . . 113.0(6) yes
Cd1 N1 C6 . . 127.8(5) yes
C2 N1 C6 . . 119.1(7) no
Cd1 N2 C12 . . 116.6(6) yes
Cd1 N2 C16 . . 124.2(5) yes
C12 N2 C16 . . 119.2(8) no
N1 C2 C3 . . 121.0(10) no
N1 C2 C7 . . 117.4(8) no
C3 C2 C7 . . 121.5(8) no
C2 C3 C4 . . 119.6(9) no
C2 C3 H3 . . 120.2 no
C4 C3 H3 . . 120.2 no
C3 C4 C5 . . 120.8(9) no
C3 C4 H4 . . 119.6 no
C5 C4 H4 . . 119.6 no
C4 C5 C6 . . 115.0(10) no
C4 C5 C8 . . 122.8(9) no
C6 C5 C8 . . 122.1(9) no
N1 C6 C5 . . 124.3(8) no
N1 C6 H6 . . 117.9 no
C5 C6 H6 . . 117.9 no
O1 C7 O2 . . 125.0(10) no
O1 C7 C2 . . 117.8(9) no
O2 C7 C2 . . 117.2(9) no
C5 C8 C9 . . 112.0(10) no
C5 C8 H8A . . 109.0 no
C5 C8 H8B . . 109.0 no
C9 C8 H8A . . 109.0 no
C9 C8 H8B . . 109.0 no
H8A C8 H8B . . 107.8 no
C8 C9 C10 . . 113.0(10) no
C8 C9 H9A . . 108.8 no
C8 C9 H9B . . 108.8 no
C10 C9 H9A . . 108.8 no
C10 C9 H9B . . 108.8 no
H9A C9 H9B . . 107.7 no
C9 C10 C11 . . 110.0(10) no
C9 C10 H10A . . 109.5 no
C9 C10 H10B . . 109.5 no
C11 C10 H10A . . 109.5 no
C11 C10 H10B . . 109.5 no
H10A C10 H10B . . 108.1 no
C10 C11 H11A . . 109.5 no
C10 C11 H11B . . 109.5 no
C10 C11 H11C . . 109.5 no
H11A C11 H11B . . 109.5 no
H11A C11 H11C . . 109.5 no
H11B C11 H11C . . 109.5 no
N2 C12 C13 . . 121.3(9) no
N2 C12 C17 . . 115.8(7) no
C13 C12 C17 . . 122.9(7) no
C12 C13 C14 . . 117.9(8) no
C12 C13 H13 . . 121.1 no
C14 C13 H13 . . 121.1 no
C13 C14 C15 . . 121.6(9) no
C13 C14 H14 . . 119.2 no
C15 C14 H14 . . 119.2 no
C14 C15 C16 . . 117.0(10) no
C14 C15 C18 . . 122.5(9) no
C16 C15 C18 . . 120.4(8) no
N2 C16 C15 . . 123.0(8) no
N2 C16 H16 . . 118.5 no
C15 C16 H16 . . 118.5 no
O3 C17 O4 . . 125.6(9) no
O3 C17 C12 . . 116.7(8) no
O4 C17 C12 . . 117.7(7) no
C15 C18 C19 . . 113.5(8) no
C15 C18 H18A . . 108.9 no
C15 C18 H18B . . 108.9 no
C19 C18 H18A . . 108.9 no
C19 C18 H18B . . 108.9 no
H18A C18 H18B . . 107.7 no
C18 C19 C20 . . 112.3(9) no
C18 C19 H19A . . 109.1 no
C18 C19 H19B . . 109.1 no
C20 C19 H19A . . 109.1 no
C20 C19 H19B . . 109.1 no
H19A C19 H19B . . 107.9 no
C19 C20 C21 . . 116.0(10) no
C19 C20 H20A . . 108.2 no
C19 C20 H20B . . 108.2 no
C21 C20 H20A . . 108.2 no
C21 C20 H20B . . 108.2 no
H20A C20 H20B . . 107.3 no
C20 C21 H21A . . 109.5 no
C20 C21 H21B . . 109.5 no
C20 C21 H21C . . 109.5 no
H21A C21 H21B . . 109.5 no
H21A C21 H21C . . 109.5 no
H21B C21 H21C . . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 O2 . . 2.262(7) yes
Cd1 O3 . 2_546 2.308(7) yes
Cd1 O4 . . 2.301(6) yes
Cd1 O5 . . 2.274(8) yes
Cd1 N1 . . 2.370(7) yes
Cd1 N2 . . 2.333(8) yes
O1 C7 . . 1.220(10) yes
O2 C7 . . 1.250(10) yes
O3 C17 . . 1.245(9) yes
O4 C17 . . 1.260(10) yes
O5 H5WA . . 0.850 no
O5 H5WB . . 0.835 no
N1 C2 . . 1.340(10) no
N1 C6 . . 1.330(10) no
N2 C12 . . 1.326(9) no
N2 C16 . . 1.340(10) no
C2 C3 . . 1.370(10) no
C2 C7 . . 1.52(2) no
C3 C4 . . 1.38(2) no
C3 H3 . . 0.930 no
C4 C5 . . 1.400(10) yes
C4 H4 . . 0.930 no
C5 C6 . . 1.400(10) no
C5 C8 . . 1.52(2) no
C6 H6 . . 0.930 no
C8 C9 . . 1.55(2) no
C8 H8A . . 0.970 no
C8 H8B . . 0.970 no
C9 C10 . . 1.46(2) no
C9 H9A . . 0.970 no
C9 H9B . . 0.970 no
C10 C11 . . 1.54(2) no
C10 H10A . . 0.970 no
C10 H10B . . 0.970 no
C11 H11A . . 0.960 no
C11 H11B . . 0.960 no
C11 H11C . . 0.960 no
C12 C13 . . 1.390(10) no
C12 C17 . . 1.510(10) no
C13 C14 . . 1.38(2) no
C13 H13 . . 0.930 no
C14 C15 . . 1.350(10) no
C14 H14 . . 0.930 no
C15 C16 . . 1.380(10) no
C15 C18 . . 1.52(2) no
C16 H16 . . 0.930 no
C18 C19 . . 1.460(10) no
C18 H18A . . 0.970 no
C18 H18B . . 0.970 no
C19 C20 . . 1.55(2) no
C19 H19A . . 0.970 no
C19 H19B . . 0.970 no
C20 C21 . . 1.43(2) no
C20 H20A . . 0.970 no
C20 H20B . . 0.970 no
C21 H21A . . 0.960 no
C21 H21B . . 0.960 no
C21 H21C . . 0.960 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
O1 O5 2.760(10) 3_557
O2 O5 3.190(10) 3_557
O2 C16 3.400(10) 3_557
O2 O2 3.44(2) 3_557
O3 N1 3.047(8) 2_556
O3 O5 3.080(10) 2_556
O3 O4 3.123(9) 2_556
O3 C6 3.291(10) 2_556
O3 C18 3.582(10) 3_567
O4 O5 2.660(10) 2_556
O5 C7 3.33(2) 3_557
N2 C13 3.550(9) 3_567
C12 C14 3.551(10) 3_567
C15 C17 3.594(10) 3_567
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
O5 H5WA O1 3_557 0.85 2.08 2.760(10) 137
O5 H5WB O4 2_546 0.84 1.84 2.660(10) 167
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Cd1 O2 C7 O1 . . . 170.7(9) no
Cd1 O2 C7 C2 . . . -11.0(10) no
Cd1 O4 C17 O3 . . . -179.0(5) no
Cd1 O4 C17 C12 . . . 2.0(8) no
Cd1 N1 C2 C3 . . . 176.8(8) no
Cd1 N1 C2 C7 . . . -4.1(10) no
Cd1 N1 C6 C5 . . . -175.4(7) no
Cd1 N2 C12 C13 . . . -177.9(5) no
Cd1 N2 C12 C17 . . . 1.3(7) no
Cd1 N2 C16 C15 . . . 177.3(5) no
O1 C7 C2 N1 . . . -171.5(9) no
O1 C7 C2 C3 . . . 7.0(10) no
O2 Cd1 O4 C17 . . . -59.3(7) no
O2 Cd1 N1 C2 . . . -0.7(6) no
O2 Cd1 N1 C6 . . . 175.0(8) no
O2 Cd1 N2 C12 . . . 146.2(5) no
O2 Cd1 N2 C16 . . . -33.3(5) no
O2 C7 C2 N1 . . . 10.0(10) no
O2 C7 C2 C3 . . . -170.7(10) no
O3 Cd1 O2 C7 2_556 2_556 2_556 71.1(8) no
O3 Cd1 O4 C17 2_556 2_556 2_556 156.7(5) no
O3 Cd1 N1 C2 2_556 2_556 2_556 -133.0(6) no
O3 Cd1 N1 C6 2_556 2_556 2_556 42.7(7) no
O3 Cd1 N2 C12 2_556 2_556 2_556 -44.8(7) no
O3 Cd1 N2 C16 2_556 2_556 2_556 135.6(5) no
O3 C17 C12 N2 . . . 178.7(6) no
O3 C17 C12 C13 . . . -2.1(9) no
O4 Cd1 O2 C7 . . . -62.7(10) no
O4 Cd1 N1 C2 . . . 141.9(6) no
O4 Cd1 N1 C6 . . . -42.3(7) no
O4 Cd1 N2 C12 . . . -0.2(4) no
O4 Cd1 N2 C16 . . . -179.8(6) no
O4 C17 C12 N2 . . . -2.2(9) no
O4 C17 C12 C13 . . . 177.0(6) no
O5 Cd1 O2 C7 . . . 157.6(8) no
O5 Cd1 O4 C17 . . . 75.2(6) no
O5 Cd1 N1 C2 . . . -69.3(9) no
O5 Cd1 N1 C6 . . . 106.5(9) no
O5 Cd1 N2 C12 . . . -118.7(5) no
O5 Cd1 N2 C16 . . . 61.8(6) no
N1 Cd1 O2 C7 . . . 6.7(8) no
N1 Cd1 O4 C17 . . . -122.2(5) no
N1 Cd1 N2 C12 . . . 79.7(5) no
N1 Cd1 N2 C16 . . . -99.9(6) no
N1 C2 C3 C4 . . . -2.0(10) no
N1 C6 C5 C4 . . . .0(10) no
N1 C6 C5 C8 . . . 177.9(10) no
N2 Cd1 O2 C7 . . . -116.2(8) no
N2 Cd1 O4 C17 . . . -1.0(5) no
N2 Cd1 N1 C2 . . . 73.7(6) no
N2 Cd1 N1 C6 . . . -110.5(7) no
N2 C12 C13 C14 . . . .0(10) no
N2 C16 C15 C14 . . . 1.0(10) no
N2 C16 C15 C18 . . . 179.8(7) no
C2 N1 C6 C5 . . . .0(10) no
C2 C3 C4 C5 . . . 3.0(10) no
C3 C2 N1 C6 . . . .0(10) no
C3 C4 C5 C6 . . . -2.0(10) no
C3 C4 C5 C8 . . . -179.0(10) no
C4 C3 C2 C7 . . . 178.0(10) no
C4 C5 C8 C9 . . . 76.0(10) no
C5 C8 C9 C10 . . . 68.0(10) no
C6 N1 C2 C7 . . . 179.7(8) no
C6 C5 C8 C9 . . . -100.0(10) no
C8 C9 C10 C11 . . . 173.0(10) no
C12 N2 C16 C15 . . . -2.0(10) no
C12 C13 C14 C15 . . . .0(10) no
C13 C12 N2 C16 . . . 1.7(9) no
C13 C14 C15 C16 . . . .0(10) no
C13 C14 C15 C18 . . . -178.7(7) no
C14 C13 C12 C17 . . . -179.8(6) no
C14 C15 C18 C19 . . . 85.0(10) no
C15 C18 C19 C20 . . . 176.1(9) no
C16 N2 C12 C17 . . . -179.2(6) no
C16 C15 C18 C19 . . . -92.0(10) no
C18 C19 C20 C21 . . . 65.0(10) no
C18 C19 C20 C21 . . . 65.0(10) no
