#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/39/2223949.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_2223949
loop_
_publ_author_name
'Zhang, Wu'
'Li, Wen-Juan'
_publ_section_title
;Di-μ-chlorido-bis[(2'-carboxybiphenyl-2-carboxylato-κO)(2,2':6',2''-terpyridine-κ³N,N',N'')cadmium(II)]
 hemihydrate
;
_journal_coeditor_code           NK2006
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1409
_journal_page_last               m1410
_journal_paper_doi               10.1107/S1600536809042044
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Cd2 (C14 H9 O4)2 Cl2 (C15 H11 N3)2], 0.5H2 O'
_chemical_formula_moiety         'C58 H40 Cd2 Cl2 N6 O8, 0.5(H2 O)'
_chemical_formula_sum            'C58 H41 Cd2 Cl2 N6 O8.5'
_chemical_formula_weight         1253.67
_chemical_name_systematic
;
Di-μ-chlorido-bis[(2'-carboxy-1,1'-biphenyl-2-carboxylato-
κO)(2,2':6',2''-terpyridine-
κ³N,N',N'')cadmium(II)] hemihydrate
;
_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                96.233(4)
_cell_angle_beta                 96.927(4)
_cell_angle_gamma                108.132(3)
_cell_formula_units_Z            1
_cell_length_a                   9.5673(18)
_cell_length_b                   11.575(2)
_cell_length_c                   12.565(2)
_cell_measurement_reflns_used    4272
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.8325
_cell_measurement_theta_min      2.9785
_cell_volume                     1296.9(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg & Putz, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7084
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_T_max  0.7976
_exptl_absorpt_correction_T_min  0.7696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             629
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.332
_refine_diff_density_min         -0.983
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0461
_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)+(0.0854P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1235
_reflns_number_gt                3969
_reflns_number_total             4529
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nk2006.cif
_cod_data_source_block           I
_cod_original_cell_volume        1297.0(4)
_cod_original_formula_sum        'C58 H41 Cd2 Cl2 N6 O8.50'
_cod_database_code               2223949
_cod_database_fobs_code          2223949
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.89580(3) 0.91082(2) 0.60537(2) 0.03337(14) Uani d . 1 . .
Cl Cl1 1.04993(13) 0.86663(10) 0.46861(10) 0.0456(3) Uani d . 1 . .
N N1 1.0075(4) 1.0318(3) 0.7764(3) 0.0380(8) Uani d . 1 . .
N N2 0.7167(4) 0.9594(3) 0.6971(3) 0.0315(7) Uani d . 1 . .
N N3 0.6578(4) 0.8338(3) 0.4963(3) 0.0379(8) Uani d . 1 . .
O O1 0.8489(4) 0.7257(3) 0.6690(3) 0.0480(7) Uani d . 1 . .
O O2 1.0910(4) 0.7855(3) 0.7351(2) 0.0473(7) Uani d . 1 . .
O O3 1.2591(4) 0.7729(3) 0.8974(2) 0.0490(8) Uani d . 1 . .
H H3A 1.2060 0.7691 0.8399 0.073 Uiso calc R 1 . .
O O4 1.4450(4) 0.7087(4) 0.9518(3) 0.0715(11) Uani d . 1 . .
C C1 0.9344(5) 0.5939(3) 0.7723(3) 0.0359(9) Uani d . 1 . .
C C2 0.8088(5) 0.5557(4) 0.8212(3) 0.0446(10) Uani d . 1 . .
H H2 0.7380 0.5954 0.8137 0.054 Uiso calc R 1 . .
C C3 0.7870(6) 0.4608(4) 0.8802(4) 0.0500(12) Uani d . 1 . .
H H3 0.7036 0.4381 0.9142 0.060 Uiso calc R 1 . .
C C4 0.8886(6) 0.3989(4) 0.8894(4) 0.0532(13) Uani d . 1 . .
H H4 0.8749 0.3352 0.9304 0.064 Uiso calc R 1 . .
C C5 1.0103(6) 0.4316(4) 0.8374(4) 0.0480(11) Uani d . 1 . .
H H5 1.0761 0.3870 0.8414 0.058 Uiso calc R 1 . .
C C6 1.0381(5) 0.5304(3) 0.7786(3) 0.0362(9) Uani d . 1 . .
C C7 1.1713(5) 0.5553(3) 0.7216(3) 0.0369(9) Uani d . 1 . .
C C8 1.3159(5) 0.6283(4) 0.7719(3) 0.0387(9) Uani d . 1 . .
C C9 1.4367(5) 0.6326(4) 0.7207(4) 0.0503(11) Uani d . 1 . .
H H9 1.5322 0.6786 0.7562 0.060 Uiso calc R 1 . .
C C10 1.4179(7) 0.5693(5) 0.6174(5) 0.0644(15) Uani d . 1 . .
H H10 1.4998 0.5742 0.5828 0.077 Uiso calc R 1 . .
C C11 1.2763(7) 0.4989(5) 0.5660(4) 0.0659(15) Uani d . 1 . .
H H11 1.2627 0.4568 0.4961 0.079 Uiso calc R 1 . .
C C12 1.1544(6) 0.4905(4) 0.6176(4) 0.0484(11) Uani d . 1 . .
H H12 1.0599 0.4410 0.5827 0.058 Uiso calc R 1 . .
C C13 0.9598(5) 0.7096(4) 0.7199(3) 0.0379(9) Uani d . 1 . .
C C14 1.3450(5) 0.7058(4) 0.8823(4) 0.0458(11) Uani d . 1 . .
C C15 1.1542(6) 1.0720(4) 0.8099(4) 0.0524(12) Uani d . 1 . .
H H15 1.2147 1.0521 0.7634 0.063 Uiso calc R 1 . .
C C16 1.2213(6) 1.1415(5) 0.9098(5) 0.0651(15) Uani d . 1 . .
H H16 1.3244 1.1690 0.9299 0.078 Uiso calc R 1 . .
C C17 1.1310(7) 1.1688(5) 0.9785(5) 0.0679(16) Uani d . 1 . .
H H17 1.1723 1.2139 1.0472 0.081 Uiso calc R 1 . .
C C18 0.9788(6) 1.1290(4) 0.9454(4) 0.0549(12) Uani d . 1 . .
H H18 0.9168 1.1472 0.9914 0.066 Uiso calc R 1 . .
C C19 0.9188(5) 1.0611(3) 0.8423(3) 0.0379(9) Uani d . 1 . .
C C20 0.7568(5) 1.0186(3) 0.7991(3) 0.0360(9) Uani d . 1 . .
C C21 0.6505(6) 1.0399(4) 0.8586(4) 0.0490(11) Uani d . 1 . .
H H21 0.6786 1.0824 0.9291 0.059 Uiso calc R 1 . .
C C22 0.5042(6) 0.9969(4) 0.8106(4) 0.0582(13) Uani d . 1 . .
H H22 0.4320 1.0088 0.8499 0.070 Uiso calc R 1 . .
C C23 0.4613(5) 0.9365(4) 0.7058(4) 0.0504(12) Uani d . 1 . .
H H23 0.3617 0.9082 0.6732 0.060 Uiso calc R 1 . .
C C24 0.5730(4) 0.9188(3) 0.6493(4) 0.0367(9) Uani d . 1 . .
C C25 0.5410(4) 0.8528(3) 0.5354(3) 0.0370(9) Uani d . 1 . .
C C26 0.3985(5) 0.8115(4) 0.4741(4) 0.0545(12) Uani d . 1 . .
H H26 0.3191 0.8262 0.5024 0.065 Uiso calc R 1 . .
C C27 0.3772(6) 0.7487(5) 0.3713(5) 0.0657(15) Uani d . 1 . .
H H27 0.2828 0.7202 0.3293 0.079 Uiso calc R 1 . .
C C28 0.4959(6) 0.7279(5) 0.3300(4) 0.0609(14) Uani d . 1 . .
H H28 0.4833 0.6860 0.2602 0.073 Uiso calc R 1 . .
C C29 0.6342(6) 0.7711(4) 0.3953(4) 0.0498(11) Uani d . 1 . .
H H29 0.7144 0.7563 0.3684 0.060 Uiso calc R 1 . .
O O1W 0.4261(19) 0.4352(14) 0.9220(13) 0.082(5) Uani d P 0.25 . .
H H1WA 0.4041 0.4079 0.9801 0.099 Uiso d PR 0.25 . .
H H1WB 0.3928 0.4943 0.9141 0.099 Uiso d PR 0.25 . .
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'
Cl Cl 0.1484 0.1585 '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
O1 Cd1 N2 . . 91.38(11) ?
O1 Cd1 N3 . . 88.97(11) ?
N2 Cd1 N3 . . 69.18(12) ?
O1 Cd1 N1 . . 94.88(12) ?
N2 Cd1 N1 . . 69.08(12) ?
N3 Cd1 N1 . . 138.15(12) ?
O1 Cd1 Cl1 . . 96.17(8) ?
N2 Cd1 Cl1 . . 166.28(9) ?
N3 Cd1 Cl1 . . 99.44(9) ?
N1 Cd1 Cl1 . . 121.40(9) ?
O1 Cd1 Cl1 . 2_776 179.22(8) ?
N2 Cd1 Cl1 . 2_776 87.87(8) ?
N3 Cd1 Cl1 . 2_776 90.99(8) ?
N1 Cd1 Cl1 . 2_776 84.62(9) ?
Cl1 Cd1 Cl1 . 2_776 84.61(3) ?
Cd1 Cl1 Cd1 . 2_776 95.39(3) ?
C15 N1 C19 . . 118.9(4) ?
C15 N1 Cd1 . . 122.7(3) ?
C19 N1 Cd1 . . 118.4(3) ?
C20 N2 C24 . . 120.8(3) ?
C20 N2 Cd1 . . 119.6(3) ?
C24 N2 Cd1 . . 119.4(3) ?
C25 N3 C29 . . 118.3(4) ?
C25 N3 Cd1 . . 119.3(3) ?
C29 N3 Cd1 . . 122.4(3) ?
C13 O1 Cd1 . . 115.1(3) ?
C14 O3 H3A . . 109.5 ?
C2 C1 C6 . . 119.7(4) ?
C2 C1 C13 . . 117.9(4) ?
C6 C1 C13 . . 122.2(4) ?
C3 C2 C1 . . 121.2(4) ?
C3 C2 H2 . . 119.4 ?
C1 C2 H2 . . 119.4 ?
C2 C3 C4 . . 120.1(5) ?
C2 C3 H3 . . 120.0 ?
C4 C3 H3 . . 120.0 ?
C5 C4 C3 . . 119.6(4) ?
C5 C4 H4 . . 120.2 ?
C3 C4 H4 . . 120.2 ?
C4 C5 C6 . . 121.8(4) ?
C4 C5 H5 . . 119.1 ?
C6 C5 H5 . . 119.1 ?
C5 C6 C1 . . 117.5(4) ?
C5 C6 C7 . . 117.3(4) ?
C1 C6 C7 . . 125.1(4) ?
C12 C7 C8 . . 117.8(4) ?
C12 C7 C6 . . 118.3(4) ?
C8 C7 C6 . . 123.5(4) ?
C9 C8 C7 . . 120.5(4) ?
C9 C8 C14 . . 117.7(4) ?
C7 C8 C14 . . 121.8(4) ?
C8 C9 C10 . . 120.9(5) ?
C8 C9 H9 . . 119.5 ?
C10 C9 H9 . . 119.5 ?
C11 C10 C9 . . 119.3(5) ?
C11 C10 H10 . . 120.4 ?
C9 C10 H10 . . 120.4 ?
C10 C11 C12 . . 120.5(5) ?
C10 C11 H11 . . 119.8 ?
C12 C11 H11 . . 119.8 ?
C11 C12 C7 . . 120.9(5) ?
C11 C12 H12 . . 119.5 ?
C7 C12 H12 . . 119.5 ?
O1 C13 O2 . . 124.4(4) ?
O1 C13 C1 . . 117.7(4) ?
O2 C13 C1 . . 117.7(4) ?
O4 C14 O3 . . 121.6(5) ?
O4 C14 C8 . . 121.8(5) ?
O3 C14 C8 . . 116.6(4) ?
N1 C15 C16 . . 123.5(5) ?
N1 C15 H15 . . 118.2 ?
C16 C15 H15 . . 118.2 ?
C17 C16 C15 . . 117.8(5) ?
C17 C16 H16 . . 121.1 ?
C15 C16 H16 . . 121.1 ?
C16 C17 C18 . . 119.7(5) ?
C16 C17 H17 . . 120.1 ?
C18 C17 H17 . . 120.1 ?
C17 C18 C19 . . 119.3(5) ?
C17 C18 H18 . . 120.3 ?
C19 C18 H18 . . 120.3 ?
N1 C19 C18 . . 120.7(4) ?
N1 C19 C20 . . 116.6(3) ?
C18 C19 C20 . . 122.7(4) ?
N2 C20 C21 . . 120.8(4) ?
N2 C20 C19 . . 115.9(3) ?
C21 C20 C19 . . 123.3(4) ?
C22 C21 C20 . . 118.4(4) ?
C22 C21 H21 . . 120.8 ?
C20 C21 H21 . . 120.8 ?
C21 C22 C23 . . 121.5(4) ?
C21 C22 H22 . . 119.3 ?
C23 C22 H22 . . 119.3 ?
C22 C23 C24 . . 117.7(4) ?
C22 C23 H23 . . 121.2 ?
C24 C23 H23 . . 121.2 ?
N2 C24 C23 . . 120.8(4) ?
N2 C24 C25 . . 116.1(3) ?
C23 C24 C25 . . 123.1(4) ?
N3 C25 C26 . . 121.9(4) ?
N3 C25 C24 . . 115.8(4) ?
C26 C25 C24 . . 122.3(4) ?
C27 C26 C25 . . 118.9(5) ?
C27 C26 H26 . . 120.6 ?
C25 C26 H26 . . 120.6 ?
C26 C27 C28 . . 120.0(5) ?
C26 C27 H27 . . 120.0 ?
C28 C27 H27 . . 120.0 ?
C27 C28 C29 . . 118.1(5) ?
C27 C28 H28 . . 120.9 ?
C29 C28 H28 . . 120.9 ?
N3 C29 C28 . . 122.9(5) ?
N3 C29 H29 . . 118.6 ?
C28 C29 H29 . . 118.6 ?
H1WA O1W H1WB . . 109.5 ?
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 O1 . 2.301(3) ?
Cd1 N2 . 2.349(3) ?
Cd1 N3 . 2.362(3) ?
Cd1 N1 . 2.363(3) ?
Cd1 Cl1 . 2.5058(11) ?
Cd1 Cl1 2_776 2.7520(12) ?
Cl1 Cd1 2_776 2.7520(11) ?
N1 C15 . 1.331(6) ?
N1 C19 . 1.345(5) ?
N2 C20 . 1.336(5) ?
N2 C24 . 1.345(5) ?
N3 C25 . 1.342(5) ?
N3 C29 . 1.347(6) ?
O1 C13 . 1.247(5) ?
O2 C13 . 1.266(5) ?
O3 C14 . 1.312(6) ?
O3 H3A . 0.8200 ?
O4 C14 . 1.204(6) ?
C1 C2 . 1.387(6) ?
C1 C6 . 1.405(6) ?
C1 C13 . 1.521(6) ?
C2 C3 . 1.369(6) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.377(7) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.374(7) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.403(6) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.502(6) ?
C7 C12 . 1.399(6) ?
C7 C8 . 1.405(6) ?
C8 C9 . 1.380(6) ?
C8 C14 . 1.512(6) ?
C9 C10 . 1.381(7) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.380(8) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.384(7) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
C15 C16 . 1.378(7) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.372(8) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.379(8) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.394(6) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.484(6) ?
C20 C21 . 1.398(6) ?
C21 C22 . 1.367(7) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.372(7) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.405(6) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.496(6) ?
C25 C26 . 1.394(6) ?
C26 C27 . 1.371(7) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.379(8) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.383(7) ?
C28 H28 . 0.9300 ?
C29 H29 . 0.9300 ?
O1W H1WA . 0.8500 ?
O1W H1WB . 0.8500 ?
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
O3 H3A O2 . 0.82 1.68 2.487(4) 168.5 y
O1W H1WA O4 2_767 0.85 2.41 2.862(14) 114.1 y
O1W H1WB O4 1_455 0.85 2.36 3.093(16) 145.4 y
C16 H16 O4 2_877 0.93 2.43 3.284(6) 153.3 n
C21 H21 O3 2_777 0.93 2.49 3.405(6) 169.2 n
C26 H26 Cl1 1_455 0.93 2.75 3.579(5) 149.0 n
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
O1 Cd1 Cl1 Cd1 . . . 2_776 -179.90(8) ?
N2 Cd1 Cl1 Cd1 . . . 2_776 57.1(3) ?
N3 Cd1 Cl1 Cd1 . . . 2_776 90.11(9) ?
N1 Cd1 Cl1 Cd1 . . . 2_776 -80.34(10) ?
Cl1 Cd1 Cl1 Cd1 2_776 . . 2_776 0.0 ?
O1 Cd1 N1 C15 . . . . 94.5(4) ?
N2 Cd1 N1 C15 . . . . -175.9(4) ?
N3 Cd1 N1 C15 . . . . -171.6(3) ?
Cl1 Cd1 N1 C15 . . . . -5.8(4) ?
Cl1 Cd1 N1 C15 2_776 . . . -86.1(3) ?
O1 Cd1 N1 C19 . . . . -85.5(3) ?
N2 Cd1 N1 C19 . . . . 4.1(3) ?
N3 Cd1 N1 C19 . . . . 8.5(4) ?
Cl1 Cd1 N1 C19 . . . . 174.3(2) ?
Cl1 Cd1 N1 C19 2_776 . . . 93.9(3) ?
O1 Cd1 N2 C20 . . . . 89.0(3) ?
N3 Cd1 N2 C20 . . . . 177.4(3) ?
N1 Cd1 N2 C20 . . . . -5.7(3) ?
Cl1 Cd1 N2 C20 . . . . -147.5(3) ?
Cl1 Cd1 N2 C20 2_776 . . . -90.7(3) ?
O1 Cd1 N2 C24 . . . . -85.8(3) ?
N3 Cd1 N2 C24 . . . . 2.6(3) ?
N1 Cd1 N2 C24 . . . . 179.5(3) ?
Cl1 Cd1 N2 C24 . . . . 37.7(5) ?
Cl1 Cd1 N2 C24 2_776 . . . 94.5(3) ?
O1 Cd1 N3 C25 . . . . 91.9(3) ?
N2 Cd1 N3 C25 . . . . 0.1(3) ?
N1 Cd1 N3 C25 . . . . -4.2(4) ?
Cl1 Cd1 N3 C25 . . . . -172.0(3) ?
Cl1 Cd1 N3 C25 2_776 . . . -87.3(3) ?
O1 Cd1 N3 C29 . . . . -88.3(3) ?
N2 Cd1 N3 C29 . . . . 179.9(4) ?
N1 Cd1 N3 C29 . . . . 175.6(3) ?
Cl1 Cd1 N3 C29 . . . . 7.8(3) ?
Cl1 Cd1 N3 C29 2_776 . . . 92.5(3) ?
N2 Cd1 O1 C13 . . . . -123.7(3) ?
N3 Cd1 O1 C13 . . . . 167.1(3) ?
N1 Cd1 O1 C13 . . . . -54.6(3) ?
Cl1 Cd1 O1 C13 . . . . 67.8(3) ?
C6 C1 C2 C3 . . . . 3.2(6) ?
C13 C1 C2 C3 . . . . -172.7(4) ?
C1 C2 C3 C4 . . . . -1.9(7) ?
C2 C3 C4 C5 . . . . -1.1(7) ?
C3 C4 C5 C6 . . . . 2.8(7) ?
C4 C5 C6 C1 . . . . -1.4(6) ?
C4 C5 C6 C7 . . . . -177.8(4) ?
C2 C1 C6 C5 . . . . -1.6(6) ?
C13 C1 C6 C5 . . . . 174.2(4) ?
C2 C1 C6 C7 . . . . 174.5(4) ?
C13 C1 C6 C7 . . . . -9.7(6) ?
C5 C6 C7 C12 . . . . 85.8(5) ?
C1 C6 C7 C12 . . . . -90.3(5) ?
C5 C6 C7 C8 . . . . -86.0(5) ?
C1 C6 C7 C8 . . . . 97.9(5) ?
C12 C7 C8 C9 . . . . -1.7(6) ?
C6 C7 C8 C9 . . . . 170.2(4) ?
C12 C7 C8 C14 . . . . 177.5(4) ?
C6 C7 C8 C14 . . . . -10.6(6) ?
C7 C8 C9 C10 . . . . 2.7(7) ?
C14 C8 C9 C10 . . . . -176.6(4) ?
C8 C9 C10 C11 . . . . -1.5(8) ?
C9 C10 C11 C12 . . . . -0.7(8) ?
C10 C11 C12 C7 . . . . 1.6(8) ?
C8 C7 C12 C11 . . . . -0.4(7) ?
C6 C7 C12 C11 . . . . -172.7(4) ?
Cd1 O1 C13 O2 . . . . -1.7(5) ?
Cd1 O1 C13 C1 . . . . 175.0(3) ?
C2 C1 C13 O1 . . . . -39.5(5) ?
C6 C1 C13 O1 . . . . 144.7(4) ?
C2 C1 C13 O2 . . . . 137.4(4) ?
C6 C1 C13 O2 . . . . -38.4(5) ?
C9 C8 C14 O4 . . . . -45.6(6) ?
C7 C8 C14 O4 . . . . 135.2(5) ?
C9 C8 C14 O3 . . . . 132.2(4) ?
C7 C8 C14 O3 . . . . -47.1(6) ?
C19 N1 C15 C16 . . . . 0.7(7) ?
Cd1 N1 C15 C16 . . . . -179.2(4) ?
N1 C15 C16 C17 . . . . 1.0(8) ?
C15 C16 C17 C18 . . . . -1.4(8) ?
C16 C17 C18 C19 . . . . 0.2(8) ?
C15 N1 C19 C18 . . . . -2.1(6) ?
Cd1 N1 C19 C18 . . . . 177.9(3) ?
C15 N1 C19 C20 . . . . 177.5(4) ?
Cd1 N1 C19 C20 . . . . -2.6(4) ?
C17 C18 C19 N1 . . . . 1.6(7) ?
C17 C18 C19 C20 . . . . -177.9(4) ?
C24 N2 C20 C21 . . . . -0.1(6) ?
Cd1 N2 C20 C21 . . . . -174.8(3) ?
C24 N2 C20 C19 . . . . -178.8(3) ?
Cd1 N2 C20 C19 . . . . 6.4(4) ?
N1 C19 C20 N2 . . . . -2.5(5) ?
C18 C19 C20 N2 . . . . 177.0(4) ?
N1 C19 C20 C21 . . . . 178.8(4) ?
C18 C19 C20 C21 . . . . -1.7(6) ?
N2 C20 C21 C22 . . . . 1.2(6) ?
C19 C20 C21 C22 . . . . 179.8(4) ?
C20 C21 C22 C23 . . . . -1.5(7) ?
C21 C22 C23 C24 . . . . 0.8(7) ?
C20 N2 C24 C23 . . . . -0.7(6) ?
Cd1 N2 C24 C23 . . . . 174.1(3) ?
C20 N2 C24 C25 . . . . -179.4(3) ?
Cd1 N2 C24 C25 . . . . -4.7(4) ?
C22 C23 C24 N2 . . . . 0.4(6) ?
C22 C23 C24 C25 . . . . 179.0(4) ?
C29 N3 C25 C26 . . . . -1.0(6) ?
Cd1 N3 C25 C26 . . . . 178.8(3) ?
C29 N3 C25 C24 . . . . 177.8(4) ?
Cd1 N3 C25 C24 . . . . -2.3(4) ?
N2 C24 C25 N3 . . . . 4.6(5) ?
C23 C24 C25 N3 . . . . -174.2(4) ?
N2 C24 C25 C26 . . . . -176.6(4) ?
C23 C24 C25 C26 . . . . 4.7(6) ?
N3 C25 C26 C27 . . . . 0.5(7) ?
C24 C25 C26 C27 . . . . -178.2(4) ?
C25 C26 C27 C28 . . . . -0.2(8) ?
C26 C27 C28 C29 . . . . 0.5(8) ?
C25 N3 C29 C28 . . . . 1.2(7) ?
Cd1 N3 C29 C28 . . . . -178.6(4) ?
C27 C28 C29 N3 . . . . -1.0(8) ?
