#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/25/4502519.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_4502519
loop_
_publ_author_name
'Bai, Hong-Ye'
'Ma, Jian-Fang'
'Yang, Jin'
'Liu, Ying-Ying'
Hua-Wu,
'Ma, Ji-Cheng'
_publ_section_title
;
 Effect of Anions on the Self-Assembly of Cd(II)-Containing Coordination
 Polymers Based on a Novel Flexible Tetrakis(imidazole) Ligand
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              995
_journal_paper_doi               10.1021/cg901332m
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C33 H28 Cd2 N8 O10, 2(H2 O)'
_chemical_formula_sum            'C33 H25 Cd2 N8 O12'
_chemical_formula_weight         950.41
_chemical_name_systematic
;
 ?
;
_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                96.182(4)
_cell_angle_beta                 90.401(4)
_cell_angle_gamma                117.530(4)
_cell_formula_units_Z            2
_cell_length_a                   10.1350(5)
_cell_length_b                   10.4420(5)
_cell_length_c                   18.9020(9)
_cell_measurement_reflns_used    8268
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3
_cell_measurement_theta_min      4.1
_cell_volume                     1759.91(16)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.862
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0871
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17344
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.25
_diffrn_reflns_theta_min         4.11
_exptl_absorpt_coefficient_mu    1.284
_exptl_absorpt_correction_T_max  0.8209
_exptl_absorpt_correction_T_min  0.7230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.370
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         8268
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      0.854
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0359
_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)+(0.0341P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0748
_reflns_number_gt                5251
_reflns_number_total             8268
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901332m_si_002.cif
_cod_data_source_block           compound-8
_cod_original_cell_volume        1759.91(15)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               4502519
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.16522(3) 0.60006(3) -0.074791(14) 0.02383(8) Uani 1 1 d .
Cd2 Cd 0.68081(3) 1.27395(3) 0.420834(15) 0.02723(9) Uani 1 1 d .
C1 C 0.2636(5) 0.3947(5) 0.0092(2) 0.0435(12) Uani 1 1 d .
H1 H 0.1961 0.3105 -0.0190 0.052 Uiso 1 1 calc R
C2 C 0.3522(5) 0.3984(5) 0.0646(2) 0.0443(12) Uani 1 1 d .
H2 H 0.3576 0.3199 0.0809 0.053 Uiso 1 1 calc R
C3 C 0.3906(4) 0.6175(5) 0.0506(2) 0.0405(11) Uani 1 1 d .
H3 H 0.4304 0.7183 0.0568 0.049 Uiso 1 1 calc R
C4 C 0.5399(4) 0.5992(5) 0.1532(2) 0.0439(12) Uani 1 1 d .
H4A H 0.6246 0.6880 0.1429 0.053 Uiso 1 1 calc R
H4B H 0.5757 0.5292 0.1594 0.053 Uiso 1 1 calc R
C5 C 0.4814(5) 0.6314(4) 0.2228(2) 0.0369(11) Uani 1 1 d .
C6' C 0.3988(11) 0.7337(10) 0.2348(6) 0.037(2) Uani 0.50 1 d P
C6 C 0.4776(11) 0.7757(9) 0.2047(5) 0.0293(19) Uani 0.50 1 d P
C7' C 0.6977(10) 1.0959(10) 0.2756(5) 0.041(2) Uani 0.50 1 d P
C7 C 0.4239(8) 0.9436(8) 0.3749(4) 0.0252(17) Uani 0.50 1 d P
C8 C 0.3717(8) 0.8314(8) 0.3202(4) 0.0288(18) Uani 0.50 1 d P
C8' C 0.6317(10) 0.9767(9) 0.2286(5) 0.042(2) Uani 0.50 1 d P
C9 C 0.5932(10) 0.9983(11) 0.2956(5) 0.0256(18) Uani 0.50 1 d P
C9' C 0.5050(12) 0.9518(11) 0.3276(6) 0.043(3) Uani 0.50 1 d P
C10 C 0.8246(4) 0.5017(4) 0.3037(2) 0.0366(10) Uani 1 1 d .
H10 H 0.9018 0.4785 0.2953 0.044 Uiso 1 1 calc R
C11 C 0.7936(4) 0.5886(4) 0.2666(2) 0.0375(10) Uani 1 1 d .
H11 H 0.8444 0.6361 0.2289 0.045 Uiso 1 1 calc R
C12 C 0.6369(4) 0.5125(4) 0.3498(2) 0.0327(10) Uani 1 1 d .
H12 H 0.5600 0.5003 0.3793 0.039 Uiso 1 1 calc R
C13 C 0.6100(5) 0.6905(5) 0.2819(3) 0.0523(15) Uani 1 1 d .
H13A H 0.6902 0.7799 0.2690 0.063 Uiso 1 1 calc R
H13B H 0.5738 0.7152 0.3260 0.063 Uiso 1 1 calc R
C14 C 0.2624(4) 1.2084(4) 0.4994(2) 0.0257(8) Uani 1 1 d .
C15 C 0.1615(4) 1.2488(4) 0.4719(2) 0.0279(9) Uani 1 1 d .
H15 H 0.1805 1.2944 0.4308 0.033 Uiso 1 1 calc R
C16 C 0.0324(4) 1.2206(4) 0.5064(2) 0.0261(8) Uani 1 1 d .
C17 C -0.0820(4) 1.2575(4) 0.4765(2) 0.0342(10) Uani 1 1 d .
C18 C 0.0053(4) 1.1540(4) 0.5676(2) 0.0285(9) Uani 1 1 d .
H18 H -0.0801 1.1380 0.5913 0.034 Uiso 1 1 calc R
C19 C 0.1039(4) 1.1110(4) 0.5940(2) 0.0269(9) Uani 1 1 d .
C20 C 0.2323(4) 1.1383(4) 0.5598(2) 0.0253(8) Uani 1 1 d .
H20 H 0.2990 1.1094 0.5775 0.030 Uiso 1 1 calc R
C21 C 0.4029(4) 1.2389(4) 0.4639(2) 0.0312(9) Uani 1 1 d .
C22 C 0.0814(4) 0.7292(4) 0.0864(2) 0.0265(9) Uani 1 1 d D
C23 C 0.1903(4) 0.8720(4) 0.1311(2) 0.0230(8) Uani 1 1 d D
C24 C 0.3263(4) 0.9640(4) 0.1060(2) 0.0233(8) Uani 1 1 d .
H24 H 0.3521 0.9401 0.0612 0.028 Uiso 1 1 calc R
C25 C 0.4233(4) 1.0917(4) 0.1480(2) 0.0222(8) Uani 1 1 d .
C26 C 0.5696(4) 1.1955(4) 0.1214(2) 0.0256(8) Uani 1 1 d .
C27 C 0.3854(4) 1.1266(4) 0.21516(19) 0.0218(8) Uani 1 1 d .
H27 H 0.4508 1.2123 0.2431 0.026 Uiso 1 1 calc R
C28 C 0.2504(4) 1.0341(4) 0.2407(2) 0.0251(8) Uani 1 1 d .
C29 C 0.1534(4) 0.9067(4) 0.1984(2) 0.0266(8) Uani 1 1 d .
H29 H 0.0631 0.8442 0.2154 0.032 Uiso 1 1 calc R
C30 C 0.3542(5) 0.4975(6) 0.2477(2) 0.0489(13) Uani 1 1 d .
H30A H 0.3889 0.4254 0.2494 0.059 Uiso 1 1 calc R
H30B H 0.3387 0.5250 0.2964 0.059 Uiso 1 1 calc R
C31 C 0.1264(5) 0.4722(5) 0.1736(2) 0.0466(11) Uani 1 1 d DU
H31 H 0.1603 0.5702 0.1694 0.056 Uiso 1 1 calc R
C32' C -0.0175(14) 0.2576(13) 0.1805(9) 0.063(4) Uani 0.50 1 d P
C32 C -0.0004(16) 0.2421(13) 0.1493(7) 0.052(4) Uani 0.50 1 d PDU
C33' C 0.1088(15) 0.2888(14) 0.2207(9) 0.066(4) Uani 0.50 1 d P
C33 C 0.1349(16) 0.2764(17) 0.1870(7) 0.054(4) Uani 0.50 1 d PU
N1 N 0.2874(3) 0.5304(4) 0.00111(18) 0.0350(8) Uani 1 1 d .
N2 N 0.4315(3) 0.5419(4) 0.09117(18) 0.0359(8) Uani 1 1 d .
N3 N 0.4912(4) 0.8732(4) 0.26674(19) 0.0373(9) Uani 1 1 d .
N4' N 0.6181(10) 1.0832(9) 0.3377(6) 0.037(2) Uani 0.50 1 d P
N4 N 0.5617(10) 1.0480(12) 0.3569(5) 0.029(2) Uani 0.50 1 d PU
N5 N 0.7260(3) 0.4526(3) 0.35548(19) 0.0330(8) Uani 1 1 d .
N6 N 0.6724(4) 0.5930(3) 0.29569(18) 0.0325(8) Uani 1 1 d .
N7 N -0.0028(4) 0.3712(4) 0.14660(19) 0.0368(9) Uani 1 1 d .
N8 N 0.2064(4) 0.4238(4) 0.20802(18) 0.0365(8) Uani 1 1 d .
O1 O -0.0254(3) 0.6424(3) 0.11729(16) 0.0421(7) Uani 1 1 d .
O2 O 0.1074(3) 0.7106(4) 0.02301(18) 0.0599(10) Uani 1 1 d .
O3 O 0.6291(3) 1.3254(3) 0.14844(15) 0.0374(7) Uani 1 1 d .
O4 O 0.6278(3) 1.1515(3) 0.07347(17) 0.0505(8) Uani 1 1 d .
O5 O -0.1990(3) 1.2265(4) 0.50808(16) 0.0457(8) Uani 1 1 d .
O6 O -0.0621(3) 1.3122(3) 0.41905(18) 0.0484(8) Uani 1 1 d .
O7 O 0.4090(3) 1.2437(3) 0.39797(15) 0.0396(7) Uani 1 1 d .
O8 O 0.5147(3) 1.2593(4) 0.50164(16) 0.0527(9) Uani 1 1 d .
O1W O 0.1758(5) 1.5520(5) 0.3744(3) 0.0883(13) Uani 1 1 d D
H1C H 0.110(7) 1.484(6) 0.396(4) 0.133 Uiso 1 1 d D
H1D H 0.190(8) 1.638(4) 0.387(4) 0.133 Uiso 1 1 d D
O2W O 0.7043(6) 0.9256(5) 0.0650(3) 0.0952(15) Uani 1 1 d D
H2C H 0.667(9) 0.986(7) 0.062(4) 0.143 Uiso 1 1 d D
H2D H 0.712(10) 0.914(9) 0.109(2) 0.143 Uiso 1 1 d D
O9 O 0.0816(3) 1.0435(3) 0.65385(16) 0.0396(7) Uani 1 1 d .
H9A H -0.008(6) 1.004(5) 0.664(3) 0.059 Uiso 1 1 d .
O10 O 0.2046(3) 1.0631(3) 0.30478(15) 0.0420(8) Uani 1 1 d .
H10A H 0.276(5) 1.119(5) 0.332(3) 0.063 Uiso 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
N1 Cd1 N7 168.66(12) . 2_565
N1 Cd1 O2 87.95(13) . .
N7 Cd1 O2 91.25(12) 2_565 .
N1 Cd1 O1 87.19(11) . 2_565
N7 Cd1 O1 83.79(11) 2_565 2_565
O2 Cd1 O1 123.14(12) . 2_565
N1 Cd1 O3 89.63(11) . 2_675
N7 Cd1 O3 98.98(12) 2_565 2_675
O2 Cd1 O3 134.22(10) . 2_675
O1 Cd1 O3 102.36(10) 2_565 2_675
N1 Cd1 O4 94.63(11) . 2_675
N7 Cd1 O4 96.43(12) 2_565 2_675
O2 Cd1 O4 81.39(11) . 2_675
O1 Cd1 O4 155.47(11) 2_565 2_675
O3 Cd1 O4 53.27(9) 2_675 2_675
N5 Cd2 N4' 102.2(3) 1_565 .
N5 Cd2 O8 111.25(12) 1_565 .
N4' Cd2 O8 117.7(3) . .
N5 Cd2 O5 137.91(12) 1_565 1_655
N4' Cd2 O5 102.7(2) . 1_655
O8 Cd2 O5 85.95(10) . 1_655
N5 Cd2 N4 113.2(2) 1_565 .
N4' Cd2 N4 16.7(3) . .
O8 Cd2 N4 101.3(2) . .
O5 Cd2 N4 99.6(2) 1_655 .
N5 Cd2 O6 92.84(11) 1_565 1_655
N4' Cd2 O6 87.8(2) . 1_655
O8 Cd2 O6 138.23(10) . 1_655
O5 Cd2 O6 54.97(11) 1_655 1_655
N4 Cd2 O6 99.4(2) . 1_655
N5 Cd2 C17 117.52(13) 1_565 1_655
N4' Cd2 C17 94.3(2) . 1_655
O8 Cd2 C17 112.75(12) . 1_655
O5 Cd2 C17 27.42(13) 1_655 1_655
N4 Cd2 C17 99.0(2) . 1_655
O6 Cd2 C17 27.64(12) 1_655 1_655
N1 C1 C2 110.5(4) . .
N1 C1 H1 124.8 . .
C2 C1 H1 124.8 . .
C1 C2 N2 105.3(4) . .
C1 C2 H2 127.3 . .
N2 C2 H2 127.3 . .
N1 C3 N2 111.1(4) . .
N1 C3 H3 124.4 . .
N2 C3 H3 124.4 . .
N2 C4 C5 115.3(3) . .
N2 C4 H4A 108.5 . .
C5 C4 H4A 108.5 . .
N2 C4 H4B 108.5 . .
C5 C4 H4B 108.5 . .
H4A C4 H4B 107.5 . .
C4 C5 C30 113.6(3) . .
C4 C5 C13 108.2(4) . .
C30 C5 C13 106.3(4) . .
C4 C5 C6 97.0(5) . .
C30 C5 C6 127.4(5) . .
C13 C5 C6 102.9(4) . .
C4 C5 C6' 125.2(5) . .
C30 C5 C6' 95.3(5) . .
C13 C5 C6' 106.6(4) . .
C6 C5 C6' 33.9(4) . .
C6 C6' N3 73.2(9) . .
C6 C6' C5 70.9(8) . .
N3 C6' C5 113.7(6) . .
C6 C6' C8 125.2(10) . .
N3 C6' C8 52.0(4) . .
C5 C6' C8 130.3(6) . .
C6' C6 N3 67.6(8) . .
C6' C6 C5 75.1(9) . .
N3 C6 C5 113.1(6) . .
C6' C6 C8' 120.3(10) . .
N3 C6 C8' 52.8(4) . .
C5 C6 C8' 127.7(6) . .
C9 C7' C8' 64.9(8) . .
C9 C7' N4' 47.2(7) . .
C8' C7' N4' 111.8(9) . .
C9' C7 C8 62.8(7) . .
C9' C7 N4 44.3(6) . .
C8 C7 N4 106.9(8) . .
C9' C8 C7 52.5(7) . .
C9' C8 N3 53.8(6) . .
C7 C8 N3 106.2(6) . .
C9' C8 C6' 99.2(8) . .
C7 C8 C6' 151.5(7) . .
N3 C8 C6' 45.8(4) . .
C7' C8' C9 52.2(7) . .
C7' C8' N3 103.6(8) . .
C9 C8' N3 51.6(6) . .
C7' C8' C6 149.6(9) . .
C9 C8' C6 97.5(8) . .
N3 C8' C6 46.4(4) . .
C9' C9 N4' 77.6(10) . .
C9' C9 C7' 154.7(13) . .
N4' C9 C7' 77.9(11) . .
C9' C9 N3 67.4(9) . .
N4' C9 N3 144.2(11) . .
C7' C9 N3 135.5(10) . .
C9' C9 N4 48.1(7) . .
N4' C9 N4 29.5(6) . .
C7' C9 N4 107.4(11) . .
N3 C9 N4 115.2(9) . .
C9' C9 C8' 139.9(12) . .
N4' C9 C8' 140.2(13) . .
C7' C9 C8' 62.9(7) . .
N3 C9 C8' 73.0(6) . .
N4 C9 C8' 167.1(10) . .
N4 C9' C9 81.2(11) . .
N4 C9' C7 78.0(11) . .
C9 C9' C7 158.8(13) . .
N4 C9' N3 146.3(15) . .
C9 C9' N3 65.7(10) . .
C7 C9' N3 134.4(10) . .
N4 C9' N4' 29.1(7) . .
C9 C9' N4' 52.1(8) . .
C7 C9' N4' 106.9(11) . .
N3 C9' N4' 117.4(13) . .
N4 C9' C8 142.3(15) . .
C9 C9' C8 135.3(13) . .
C7 C9' C8 64.7(8) . .
N3 C9' C8 69.8(6) . .
N4' C9' C8 168.0(11) . .
C11 C10 N5 110.0(4) . .
C11 C10 H10 125.0 . .
N5 C10 H10 125.0 . .
C10 C11 N6 106.1(4) . .
C10 C11 H11 127.0 . .
N6 C11 H11 127.0 . .
N5 C12 N6 110.8(4) . .
N5 C12 H12 124.6 . .
N6 C12 H12 124.6 . .
N6 C13 C5 116.5(3) . .
N6 C13 H13A 108.2 . .
C5 C13 H13A 108.2 . .
N6 C13 H13B 108.2 . .
C5 C13 H13B 108.2 . .
H13A C13 H13B 107.3 . .
C20 C14 C15 120.1(3) . .
C20 C14 C21 119.5(3) . .
C15 C14 C21 120.5(4) . .
C16 C15 C14 119.3(4) . .
C16 C15 H15 120.3 . .
C14 C15 H15 120.3 . .
C18 C16 C15 120.1(3) . .
C18 C16 C17 119.1(4) . .
C15 C16 C17 120.7(4) . .
O5 C17 O6 121.2(3) . .
O5 C17 C16 118.8(4) . .
O6 C17 C16 120.0(4) . .
O5 C17 Cd2 56.70(19) . 1_455
O6 C17 Cd2 64.8(2) . 1_455
C16 C17 Cd2 170.1(3) . 1_455
C16 C18 C19 120.5(3) . .
C16 C18 H18 119.7 . .
C19 C18 H18 119.7 . .
O9 C19 C20 117.5(3) . .
O9 C19 C18 122.9(4) . .
C20 C19 C18 119.6(4) . .
C19 C20 C14 120.3(3) . .
C19 C20 H20 119.9 . .
C14 C20 H20 119.9 . .
O7 C21 O8 120.9(4) . .
O7 C21 C14 120.9(3) . .
O8 C21 C14 118.2(4) . .
O2 C22 O1 126.1(3) . .
O2 C22 C23 117.4(4) . .
O1 C22 C23 116.5(4) . .
C29 C23 C24 119.9(3) . .
C29 C23 C22 119.1(3) . .
C24 C23 C22 121.0(3) . .
C25 C24 C23 119.7(3) . .
C25 C24 H24 120.1 . .
C23 C24 H24 120.1 . .
C24 C25 C27 120.1(3) . .
C24 C25 C26 120.9(3) . .
C27 C25 C26 119.0(3) . .
O4 C26 O3 121.6(4) . .
O4 C26 C25 120.2(3) . .
O3 C26 C25 118.2(3) . .
C28 C27 C25 120.3(3) . .
C28 C27 H27 119.9 . .
C25 C27 H27 119.9 . .
O10 C28 C27 123.4(3) . .
O10 C28 C29 117.1(3) . .
C27 C28 C29 119.4(3) . .
C23 C29 C28 120.5(3) . .
C23 C29 H29 119.7 . .
C28 C29 H29 119.7 . .
N8 C30 C5 120.6(4) . .
N8 C30 H30A 107.2 . .
C5 C30 H30A 107.2 . .
N8 C30 H30B 107.2 . .
C5 C30 H30B 107.2 . .
H30A C30 H30B 106.8 . .
N7 C31 N8 114.5(4) . .
N7 C31 H31 122.8 . .
N8 C31 H31 122.8 . .
C32 C32' N7 77(2) . .
C32 C32' C33' 101(3) . .
N7 C32' C33' 112.3(10) . .
C32 C32' C33 73(2) . .
N7 C32' C33 103.7(11) . .
C33' C32' C33 28.9(8) . .
C32' C32 N7 75.7(19) . .
C32' C32 C33 82(2) . .
N7 C32 C33 106.2(10) . .
C32' C32 C33' 56(2) . .
N7 C32 C33' 98.2(8) . .
C33 C32 C33' 26.1(8) . .
C33 C33' N8 77(2) . .
C33 C33' C32' 83.3(19) . .
N8 C33' C32' 104.2(10) . .
C33 C33' C32 60.5(17) . .
N8 C33' C32 98.3(9) . .
C32' C33' C32 22.9(10) . .
C33' C33 N8 72.7(19) . .
C33' C33 C32 93(2) . .
N8 C33 C32 107.8(11) . .
C33' C33 C32' 67.8(18) . .
N8 C33 C32' 97.8(10) . .
C32 C33 C32' 25.7(9) . .
C3 N1 C1 105.8(3) . .
C3 N1 Cd1 125.3(3) . .
C1 N1 Cd1 128.7(2) . .
C3 N2 C2 107.2(3) . .
C3 N2 C4 127.7(3) . .
C2 N2 C4 125.1(3) . .
C9 N3 C9' 47.0(6) . .
C9 N3 C6' 171.5(6) . .
C9' N3 C6' 137.6(8) . .
C9 N3 C6 135.3(7) . .
C9' N3 C6 173.6(6) . .
C6' N3 C6 39.2(5) . .
C9 N3 C8 103.3(6) . .
C9' N3 C8 56.4(6) . .
C6' N3 C8 82.1(6) . .
C6 N3 C8 121.3(6) . .
C9 N3 C8' 55.4(5) . .
C9' N3 C8' 102.2(7) . .
C6' N3 C8' 120.1(7) . .
C6 N3 C8' 80.9(6) . .
C8 N3 C8' 157.2(5) . .
N4 N4' C9 97.8(16) . .
N4 N4' C9' 47.5(13) . .
C9 N4' C9' 50.3(7) . .
N4 N4' C7' 152.4(19) . .
C9 N4' C7' 54.9(9) . .
C9' N4' C7' 105.0(11) . .
N4 N4' Cd2 86.2(17) . .
C9 N4' Cd2 175.7(11) . .
C9' N4' Cd2 133.6(11) . .
C7' N4' Cd2 121.0(7) . .
N4' N4 C9' 103.4(18) . .
N4' N4 C9 52.7(13) . .
C9' N4 C9 50.7(9) . .
N4' N4 C7 160(2) . .
C9' N4 C7 57.7(11) . .
C9 N4 C7 108.3(10) . .
N4' N4 Cd2 77.1(16) . .
C9' N4 Cd2 176.0(9) . .
C9 N4 Cd2 129.8(8) . .
C7 N4 Cd2 121.3(7) . .
C12 N5 C10 105.5(3) . .
C12 N5 Cd2 123.7(3) . 1_545
C10 N5 Cd2 129.5(2) . 1_545
C12 N6 C11 107.5(3) . .
C12 N6 C13 124.1(4) . .
C11 N6 C13 127.2(4) . .
C31 N7 C32' 101.1(5) . .
C31 N7 C32 106.1(6) . .
C32' N7 C32 27.3(9) . .
C31 N7 Cd1 126.5(3) . 2_565
C32' N7 Cd1 131.7(5) . 2_565
C32 N7 Cd1 124.1(6) . 2_565
C31 N8 C33' 105.5(6) . .
C31 N8 C33 103.6(6) . .
C33' N8 C33 30.4(8) . .
C31 N8 C30 133.2(4) . .
C33' N8 C30 118.8(6) . .
C33 N8 C30 122.0(6) . .
C22 O1 Cd1 123.4(3) . 2_565
C22 O2 Cd1 156.0(3) . .
C26 O3 Cd1 94.6(2) . 2_675
C26 O4 Cd1 90.5(2) . 2_675
C17 O5 Cd2 95.9(3) . 1_455
C17 O6 Cd2 87.5(2) . 1_455
C21 O8 Cd2 102.9(3) . .
H1C O1W H1D 117(6) . .
H2C O2W H2D 109(6) . .
C19 O9 H9A 112(3) . .
C28 O10 H10A 111(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.270(3) .
Cd1 N7 2.271(3) 2_565
Cd1 O2 2.297(3) .
Cd1 O1 2.301(3) 2_565
Cd1 O3 2.380(3) 2_675
Cd1 O4 2.467(3) 2_675
Cd2 N5 2.220(3) 1_565
Cd2 O8 2.244(3) .
Cd2 O5 2.270(3) 1_655
Cd2 N4 2.284(11) .
Cd2 O6 2.448(3) 1_655
C1 N1 1.350(5) .
C1 C2 1.359(5) .
C1 H1 0.9300 .
C2 N2 1.364(5) .
C2 H2 0.9300 .
C3 N1 1.311(5) .
C3 N2 1.347(5) .
C3 H3 0.9300 .
C4 N2 1.470(4) .
C4 C5 1.516(6) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C30 1.524(7) .
C5 C13 1.554(5) .
C5 C6 1.598(9) .
C5 C6' 1.634(9) .
C6' C6 0.944(12) .
C6' N3 1.381(9) .
C6 N3 1.430(9) .
C7' C9 1.180(13) .
C7' C8' 1.331(12) .
C7' N4' 1.411(15) .
C7 C9' 1.202(15) .
C7 C8 1.370(11) .
C7 N4 1.391(12) .
C8 C9' 1.347(13) .
C8 N3 1.518(8) .
C8' C9 1.354(13) .
C8' N3 1.572(10) .
C9 C9' 1.034(14) .
C9 N4' 1.059(11) .
C9 N3 1.289(10) .
C9 N4 1.320(13) .
C9' N4 0.994(11) .
C9' N3 1.305(12) .
C9' N4' 1.312(14) .
C10 C11 1.345(6) .
C10 N5 1.367(5) .
C10 H10 0.9300 .
C11 N6 1.367(5) .
C11 H11 0.9300 .
C12 N5 1.324(4) .
C12 N6 1.338(5) .
C12 H12 0.9300 .
C13 N6 1.468(5) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C20 1.383(5) .
C14 C15 1.390(5) .
C14 C21 1.490(5) .
C15 C16 1.386(5) .
C15 H15 0.9300 .
C16 C18 1.377(6) .
C16 C17 1.504(5) .
C17 O5 1.251(5) .
C17 O6 1.255(5) .
C17 Cd2 2.702(3) 1_455
C18 C19 1.381(5) .
C18 H18 0.9300 .
C19 O9 1.361(5) .
C19 C20 1.379(5) .
C20 H20 0.9300 .
C21 O7 1.253(5) .
C21 O8 1.254(4) .
C22 O2 1.242(5) .
C22 O1 1.245(5) .
C22 C23 1.533(5) .
C23 C29 1.387(5) .
C23 C24 1.390(5) .
C24 C25 1.387(5) .
C24 H24 0.9300 .
C25 C27 1.389(5) .
C25 C26 1.506(5) .
C26 O4 1.244(5) .
C26 O3 1.247(4) .
C27 C28 1.387(5) .
C27 H27 0.9300 .
C28 O10 1.354(4) .
C28 C29 1.387(5) .
C29 H29 0.9300 .
C30 N8 1.482(5) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 N7 1.298(5) .
C31 N8 1.333(5) .
C31 H31 0.9300 .
C32' C32 0.64(2) .
C32' N7 1.357(12) .
C32' C33' 1.367(15) .
C32' C33 1.466(19) .
C32 N7 1.365(13) .
C32 C33 1.41(2) .
C32 C33' 1.621(18) .
C33' C33 0.713(19) .
C33' N8 1.345(13) .
C33 N8 1.373(15) .
N4' N4 0.656(11) .
N5 Cd2 2.220(3) 1_545
N7 Cd1 2.271(3) 2_565
O1 Cd1 2.301(3) 2_565
O3 Cd1 2.380(3) 2_675
O4 Cd1 2.467(3) 2_675
O5 Cd2 2.270(3) 1_455
O6 Cd2 2.448(3) 1_455
O1W H1C 0.86(3) .
O1W H1D 0.85(3) .
O2W H2C 0.88(4) .
O2W H2D 0.87(3) .
O9 H9A 0.84(5) .
O10 H10A 0.82(5) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1C O6 0.86(3) 1.93(3) 2.775(6) 165(7) .
O2W H2C O4 0.88(4) 1.93(5) 2.793(5) 165(7) .
O9 H9A O10 0.84(5) 1.91(5) 2.739(4) 172(5) 2_576
O10 H10A O7 0.82(5) 1.75(5) 2.564(4) 172(5) .
O1W H1D O5 0.85(3) 2.28(6) 2.953(5) 137(7) 2_586
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
N1 C1 C2 N2 0.5(5) . .
N2 C4 C5 C30 62.3(5) . .
N2 C4 C5 C13 180.0(3) . .
N2 C4 C5 C6 -73.9(5) . .
N2 C4 C5 C6' -53.3(7) . .
C4 C5 C6' C6 -38.8(10) . .
C30 C5 C6' C6 -162.6(8) . .
C13 C5 C6' C6 88.6(9) . .
C4 C5 C6' N3 -99.7(7) . .
C30 C5 C6' N3 136.4(8) . .
C13 C5 C6' N3 27.7(9) . .
C6 C5 C6' N3 -61.0(9) . .
C4 C5 C6' C8 -159.2(7) . .
C30 C5 C6' C8 77.0(8) . .
C13 C5 C6' C8 -31.8(10) . .
C6 C5 C6' C8 -120.4(12) . .
C5 C6' C6 N3 -123.3(4) . .
C8 C6' C6 N3 3.2(8) . .
N3 C6' C6 C5 123.3(4) . .
C8 C6' C6 C5 126.4(9) . .
N3 C6' C6 C8' -2.0(8) . .
C5 C6' C6 C8' -125.3(8) . .
C8 C6' C6 C8' 1.2(16) . .
C4 C5 C6 C6' 148.9(8) . .
C30 C5 C6 C6' 22.0(10) . .
C13 C5 C6 C6' -100.5(8) . .
C4 C5 C6 N3 -153.9(6) . .
C30 C5 C6 N3 79.1(8) . .
C13 C5 C6 N3 -43.4(8) . .
C6' C5 C6 N3 57.2(8) . .
C4 C5 C6 C8' -94.0(8) . .
C30 C5 C6 C8' 139.0(7) . .
C13 C5 C6 C8' 16.5(9) . .
C6' C5 C6 C8' 117.0(12) . .
N4 C7 C8 C9' 4.4(7) . .
C9' C7 C8 N3 -3.0(6) . .
N4 C7 C8 N3 1.4(8) . .
C9' C7 C8 C6' 6.9(13) . .
N4 C7 C8 C6' 11.3(15) . .
C6 C6' C8 C9' -11.6(13) . .
N3 C6' C8 C9' -7.8(5) . .
C5 C6' C8 C9' 82.6(10) . .
C6 C6' C8 C7 -17(2) . .
N3 C6' C8 C7 -13.3(13) . .
C5 C6' C8 C7 77.1(16) . .
C6 C6' C8 N3 -3.8(10) . .
C5 C6' C8 N3 90.4(8) . .
N4' C7' C8' C9 -5.6(6) . .
C9 C7' C8' N3 4.8(6) . .
N4' C7' C8' N3 -0.7(8) . .
C9 C7' C8' C6 -2.5(14) . .
N4' C7' C8' C6 -8.1(17) . .
C6' C6 C8' C7' 12.2(19) . .
N3 C6 C8' C7' 9.9(13) . .
C5 C6 C8' C7' -82.1(15) . .
C6' C6 C8' C9 10.2(12) . .
N3 C6 C8' C9 7.9(5) . .
C5 C6 C8' C9 -84.1(9) . .
C6' C6 C8' N3 2.3(9) . .
C5 C6 C8' N3 -92.0(8) . .
C8' C7' C9 C9' -158(3) . .
N4' C7' C9 C9' 15(2) . .
C8' C7' C9 N4' -173.0(8) . .
C8' C7' C9 N3 -8.2(10) . .
N4' C7' C9 N3 164.8(13) . .
C8' C7' C9 N4 -170.9(8) . .
N4' C7' C9 N4 2.1(8) . .
N4' C7' C9 C8' 173.0(8) . .
C7' C8' C9 C9' 165.7(16) . .
N3 C8' C9 C9' -8.2(13) . .
C6 C8' C9 C9' -15.5(16) . .
C7' C8' C9 N4' 10.8(12) . .
N3 C8' C9 N4' -163.2(14) . .
C6 C8' C9 N4' -170.5(12) . .
N3 C8' C9 C7' -174.0(7) . .
C6 C8' C9 C7' 178.7(7) . .
C7' C8' C9 N3 174.0(7) . .
C6 C8' C9 N3 -7.3(4) . .
C7' C8' C9 N4 43(4) . .
N3 C8' C9 N4 -131(4) . .
C6 C8' C9 N4 -139(4) . .
N4' C9 C9' N4 -1.6(10) . .
C7' C9 C9' N4 -16(3) . .
N3 C9 C9' N4 -174.0(8) . .
C8' C9 C9' N4 -165.5(13) . .
N4' C9 C9' C7 9(3) . .
C7' C9 C9' C7 -6(5) . .
N3 C9 C9' C7 -163(3) . .
N4 C9 C9' C7 11(3) . .
C8' C9 C9' C7 -155(2) . .
N4' C9 C9' N3 172.4(7) . .
C7' C9 C9' N3 158(2) . .
N4 C9 C9' N3 174.0(8) . .
C8' C9 C9' N3 8.5(13) . .
C7' C9 C9' N4' -15(2) . .
N3 C9 C9' N4' -172.4(7) . .
N4 C9 C9' N4' 1.6(10) . .
C8' C9 C9' N4' -163.9(16) . .
N4' C9 C9' C8 167.3(12) . .
C7' C9 C9' C8 152.5(19) . .
N3 C9 C9' C8 -5.2(11) . .
N4 C9 C9' C8 168.9(16) . .
C8' C9 C9' C8 3(2) . .
C8 C7 C9' N4 174.0(9) . .
C8 C7 C9' C9 163(3) . .
N4 C7 C9' C9 -11(3) . .
C8 C7 C9' N3 4.7(9) . .
N4 C7 C9' N3 -169.3(15) . .
C8 C7 C9' N4' 170.7(8) . .
N4 C7 C9' N4' -3.3(8) . .
N4 C7 C9' C8 -174.0(9) . .
C7 C8 C9' N4 -9.6(15) . .
N3 C8 C9' N4 166.8(18) . .
C6' C8 C9' N4 173.7(16) . .
C7 C8 C9' C9 -171.4(15) . .
N3 C8 C9' C9 5.0(11) . .
C6' C8 C9' C9 11.9(14) . .
N3 C8 C9' C7 176.4(7) . .
C6' C8 C9' C7 -176.7(6) . .
C7 C8 C9' N3 -176.4(7) . .
C6' C8 C9' N3 6.9(4) . .
C7 C8 C9' N4' -48(6) . .
N3 C8 C9' N4' 129(6) . .
C6' C8 C9' N4' 135(6) . .
N5 C10 C11 N6 -0.4(4) . .
C4 C5 C13 N6 -60.5(6) . .
C30 C5 C13 N6 61.9(6) . .
C6 C5 C13 N6 -162.4(6) . .
C6' C5 C13 N6 162.6(6) . .
C20 C14 C15 C16 1.2(5) . .
C21 C14 C15 C16 -179.3(3) . .
C14 C15 C16 C18 0.5(5) . .
C14 C15 C16 C17 -177.5(3) . .
C18 C16 C17 O5 0.0(5) . .
C15 C16 C17 O5 178.0(4) . .
C18 C16 C17 O6 -176.9(4) . .
C15 C16 C17 O6 1.2(6) . .
C18 C16 C17 Cd2 -60.1(19) . 1_455
C15 C16 C17 Cd2 117.9(18) . 1_455
C15 C16 C18 C19 -1.9(5) . .
C17 C16 C18 C19 176.1(3) . .
C16 C18 C19 O9 -179.3(3) . .
C16 C18 C19 C20 1.7(5) . .
O9 C19 C20 C14 -179.1(3) . .
C18 C19 C20 C14 0.0(5) . .
C15 C14 C20 C19 -1.4(5) . .
C21 C14 C20 C19 179.1(3) . .
C20 C14 C21 O7 150.0(4) . .
C15 C14 C21 O7 -29.5(5) . .
C20 C14 C21 O8 -29.9(5) . .
C15 C14 C21 O8 150.6(4) . .
O2 C22 C23 C29 170.3(3) . .
O1 C22 C23 C29 -9.7(5) . .
O2 C22 C23 C24 -11.6(5) . .
O1 C22 C23 C24 168.4(3) . .
C29 C23 C24 C25 -1.2(5) . .
C22 C23 C24 C25 -179.2(3) . .
C23 C24 C25 C27 0.7(5) . .
C23 C24 C25 C26 -178.3(3) . .
C24 C25 C26 O4 -22.7(5) . .
C27 C25 C26 O4 158.3(3) . .
C24 C25 C26 O3 156.9(3) . .
C27 C25 C26 O3 -22.1(5) . .
C24 C25 C27 C28 0.0(5) . .
C26 C25 C27 C28 179.0(3) . .
C25 C27 C28 O10 -178.2(3) . .
C25 C27 C28 C29 -0.2(5) . .
C24 C23 C29 C28 1.0(5) . .
C22 C23 C29 C28 179.1(3) . .
O10 C28 C29 C23 177.8(3) . .
C27 C28 C29 C23 -0.3(5) . .
C4 C5 C30 N8 -68.6(5) . .
C13 C5 C30 N8 172.6(4) . .
C6 C5 C30 N8 51.5(7) . .
C6' C5 C30 N8 63.6(5) . .
C33' C32' C32 N7 -110.5(11) . .
C33 C32' C32 N7 -109.1(8) . .
N7 C32' C32 C33 109.1(8) . .
C33' C32' C32 C33 -1.4(15) . .
N7 C32' C32 C33' 110.5(11) . .
C33 C32' C32 C33' 1.4(15) . .
C32 C32' C33' C33 3(3) . .
N7 C32' C33' C33 -78(2) . .
C32 C32' C33' N8 78(2) . .
N7 C32' C33' N8 -3.0(19) . .
C33 C32' C33' N8 75(2) . .
N7 C32' C33' C32 -80(2) . .
C33 C32' C33' C32 -3(3) . .
C32' C32 C33' C33 -177(3) . .
N7 C32 C33' C33 -110(2) . .
C32' C32 C33' N8 -107(2) . .
N7 C32 C33' N8 -40.5(12) . .
C33 C32 C33' N8 70(2) . .
N7 C32 C33' C32' 66.4(19) . .
C33 C32 C33' C32' 177(3) . .
C32' C33' C33 N8 106.3(7) . .
C32 C33' C33 N8 107.5(10) . .
N8 C33' C33 C32 -107.5(10) . .
C32' C33' C33 C32 -1.3(13) . .
N8 C33' C33 C32' -106.3(7) . .
C32 C33' C33 C32' 1.3(13) . .
C32' C32 C33 C33' 3(3) . .
N7 C32 C33 C33' 75(2) . .
C32' C32 C33 N8 -70(2) . .
N7 C32 C33 N8 2.2(14) . .
C33' C32 C33 N8 -72.9(19) . .
N7 C32 C33 C32' 72.4(17) . .
C33' C32 C33 C32' -3(3) . .
C32 C32' C33 C33' -177(3) . .
N7 C32' C33 C33' 112(2) . .
C32 C32' C33 N8 115(2) . .
N7 C32' C33 N8 43.9(12) . .
C33' C32' C33 N8 -67.6(18) . .
N7 C32' C33 C32 -71.4(19) . .
C33' C32' C33 C32 177(3) . .
N2 C3 N1 C1 -1.4(5) . .
N2 C3 N1 Cd1 174.1(3) . .
C2 C1 N1 C3 0.5(5) . .
C2 C1 N1 Cd1 -174.8(3) . .
N7 Cd1 N1 C3 -138.9(6) 2_565 .
O2 Cd1 N1 C3 -52.8(4) . .
O1 Cd1 N1 C3 -176.1(4) 2_565 .
O3 Cd1 N1 C3 81.5(4) 2_675 .
O4 Cd1 N1 C3 28.4(4) 2_675 .
N7 Cd1 N1 C1 35.5(9) 2_565 .
O2 Cd1 N1 C1 121.6(4) . .
O1 Cd1 N1 C1 -1.7(4) 2_565 .
O3 Cd1 N1 C1 -104.1(4) 2_675 .
O4 Cd1 N1 C1 -157.2(4) 2_675 .
N1 C3 N2 C2 1.7(5) . .
N1 C3 N2 C4 -177.9(4) . .
C1 C2 N2 C3 -1.3(5) . .
C1 C2 N2 C4 178.3(4) . .
C5 C4 N2 C3 80.9(6) . .
C5 C4 N2 C2 -98.7(5) . .
N4' C9 N3 C9' -12.7(12) . .
C7' C9 N3 C9' -166.6(14) . .
N4 C9 N3 C9' -4.9(7) . .
C8' C9 N3 C9' -174.3(9) . .
C9' C9 N3 C6' -126(5) . .
N4' C9 N3 C6' -139(4) . .
C7' C9 N3 C6' 67(5) . .
N4 C9 N3 C6' -131(5) . .
C8' C9 N3 C6' 60(5) . .
C9' C9 N3 C6 -171.6(7) . .
N4' C9 N3 C6 175.7(13) . .
C7' C9 N3 C6 21.8(14) . .
N4 C9 N3 C6 -176.5(7) . .
C8' C9 N3 C6 14.1(8) . .
C9' C9 N3 C8 3.3(7) . .
N4' C9 N3 C8 -9.4(16) . .
C7' C9 N3 C8 -163.3(10) . .
N4 C9 N3 C8 -1.6(8) . .
C8' C9 N3 C8 -171.0(5) . .
C9' C9 N3 C8' 174.3(9) . .
N4' C9 N3 C8' 161.6(17) . .
C7' C9 N3 C8' 7.6(9) . .
N4 C9 N3 C8' 169.3(9) . .
N4 C9' N3 C9 10.7(15) . .
C7 C9' N3 C9 171.6(15) . .
N4' C9' N3 C9 6.7(6) . .
C8 C9' N3 C9 176.1(8) . .
N4 C9' N3 C6' -179.5(15) . .
C9 C9' N3 C6' 169.8(8) . .
C7 C9' N3 C6' -18.5(15) . .
N4' C9' N3 C6' 176.5(7) . .
C8 C9' N3 C6' -14.0(9) . .
N4 C9' N3 C6 124(6) . .
C9 C9' N3 C6 113(7) . .
C7 C9' N3 C6 -75(7) . .
N4' C9' N3 C6 120(6) . .
C8 C9' N3 C6 -71(7) . .
N4 C9' N3 C8 -165.4(19) . .
C9 C9' N3 C8 -176.1(8) . .
C7 C9' N3 C8 -4.5(9) . .
N4' C9' N3 C8 -169.4(9) . .
N4 C9' N3 C8' 5.9(18) . .
C9 C9' N3 C8' -4.8(7) . .
C7 C9' N3 C8' 166.8(10) . .
N4' C9' N3 C8' 1.9(8) . .
C8 C9' N3 C8' 171.3(5) . .
C6 C6' N3 C9 -53(5) . .
C5 C6' N3 C9 7(5) . .
C8 C6' N3 C9 130(5) . .
C6 C6' N3 C9' -171.5(8) . .
C5 C6' N3 C9' -111.8(9) . .
C8 C6' N3 C9' 11.8(7) . .
C5 C6' N3 C6 59.7(8) . .
C8 C6' N3 C6 -176.7(9) . .
C6 C6' N3 C8 176.7(9) . .
C5 C6' N3 C8 -123.6(8) . .
C6 C6' N3 C8' 2.5(10) . .
C5 C6' N3 C8' 62.1(9) . .
C8 C6' N3 C8' -174.3(5) . .
C6' C6 N3 C9 170.4(8) . .
C5 C6 N3 C9 108.9(8) . .
C8' C6 N3 C9 -11.7(7) . .
C6' C6 N3 C9' 63(7) . .
C5 C6 N3 C9' 2(7) . .
C8' C6 N3 C9' -119(7) . .
C5 C6 N3 C6' -61.5(8) . .
C8' C6 N3 C6' 177.8(9) . .
C6' C6 N3 C8 -3.8(10) . .
C5 C6 N3 C8 -65.3(8) . .
C8' C6 N3 C8 174.0(5) . .
C6' C6 N3 C8' -177.8(9) . .
C5 C6 N3 C8' 120.7(7) . .
C9' C8 N3 C9 -2.9(6) . .
C7 C8 N3 C9 0.0(7) . .
C6' C8 N3 C9 -173.4(5) . .
C7 C8 N3 C9' 2.9(6) . .
C6' C8 N3 C9' -170.5(6) . .
C9' C8 N3 C6' 170.5(6) . .
C7 C8 N3 C6' 173.4(6) . .
C9' C8 N3 C6 172.9(6) . .
C7 C8 N3 C6 175.8(5) . .
C6' C8 N3 C6 2.4(6) . .
C9' C8 N3 C8' -22.4(13) . .
C7 C8 N3 C8' -19.5(14) . .
C6' C8 N3 C8' 167.1(12) . .
C7' C8' N3 C9 -4.9(6) . .
C6 C8' N3 C9 170.0(6) . .
C7' C8' N3 C9' -0.6(7) . .
C9 C8' N3 C9' 4.3(6) . .
C6 C8' N3 C9' 174.3(5) . .
C7' C8' N3 C6' -176.4(6) . .
C9 C8' N3 C6' -171.6(6) . .
C6 C8' N3 C6' -1.6(6) . .
C7' C8' N3 C6 -174.9(7) . .
C9 C8' N3 C6 -170.0(6) . .
C7' C8' N3 C8 18.3(15) . .
C9 C8' N3 C8 23.2(13) . .
C6 C8' N3 C8 -166.8(12) . .
C9' C9 N4' N4 2.4(14) . .
C7' C9 N4' N4 176.0(15) . .
N3 C9 N4' N4 14(2) . .
C8' C9 N4' N4 166.2(14) . .
C7' C9 N4' C9' 173.6(9) . .
N3 C9 N4' C9' 12.0(12) . .
N4 C9 N4' C9' -2.4(14) . .
C8' C9 N4' C9' 163.8(16) . .
C9' C9 N4' C7' -173.6(9) . .
N3 C9 N4' C7' -161.7(16) . .
N4 C9 N4' C7' -176.0(15) . .
C8' C9 N4' C7' -9.8(11) . .
C9' C9 N4' Cd2 -156(10) . .
C7' C9 N4' Cd2 17(10) . .
N3 C9 N4' Cd2 -144(9) . .
N4 C9 N4' Cd2 -159(11) . .
C8' C9 N4' Cd2 7(11) . .
C9 C9' N4' N4 -177(2) . .
C7 C9' N4' N4 6.7(16) . .
N3 C9' N4' N4 175.5(17) . .
C8 C9' N4' N4 51(6) . .
N4 C9' N4' C9 177(2) . .
C7 C9' N4' C9 -176.6(11) . .
N3 C9' N4' C9 -7.7(7) . .
C8 C9' N4' C9 -132(6) . .
N4 C9' N4' C7' -177.8(19) . .
C9 C9' N4' C7' 5.4(8) . .
C7 C9' N4' C7' -171.1(7) . .
N3 C9' N4' C7' -2.3(9) . .
C8 C9' N4' C7' -127(6) . .
N4 C9' N4' Cd2 -5.6(13) . .
C9 C9' N4' Cd2 177.6(10) . .
C7 C9' N4' Cd2 1.1(11) . .
N3 C9' N4' Cd2 169.9(5) . .
C8 C9' N4' Cd2 46(6) . .
C9 C7' N4' N4 -9(3) . .
C8' C7' N4' N4 -2(4) . .
C8' C7' N4' C9 6.9(8) . .
C9 C7' N4' C9' -5.1(7) . .
C8' C7' N4' C9' 1.8(9) . .
C9 C7' N4' Cd2 -178.5(9) . .
C8' C7' N4' Cd2 -171.7(6) . .
N5 Cd2 N4' N4 -133.2(13) 1_565 .
O8 Cd2 N4' N4 -11.0(14) . .
O5 Cd2 N4' N4 81.1(13) 1_655 .
O6 Cd2 N4' N4 134.4(13) 1_655 .
C17 Cd2 N4' N4 107.5(13) 1_655 .
N5 Cd2 N4' C9 26(10) 1_565 .
O8 Cd2 N4' C9 148(10) . .
O5 Cd2 N4' C9 -120(10) 1_655 .
N4 Cd2 N4' C9 159(11) . .
O6 Cd2 N4' C9 -67(10) 1_655 .
C17 Cd2 N4' C9 -94(10) 1_655 .
N5 Cd2 N4' C9' -129.1(8) 1_565 .
O8 Cd2 N4' C9' -6.9(9) . .
O5 Cd2 N4' C9' 85.2(8) 1_655 .
N4 Cd2 N4' C9' 4.1(9) . .
O6 Cd2 N4' C9' 138.5(8) 1_655 .
C17 Cd2 N4' C9' 111.6(8) 1_655 .
N5 Cd2 N4' C7' 42.2(6) 1_565 .
O8 Cd2 N4' C7' 164.3(5) . .
O5 Cd2 N4' C7' -103.6(6) 1_655 .
N4 Cd2 N4' C7' 175.3(17) . .
O6 Cd2 N4' C7' -50.3(6) 1_655 .
C17 Cd2 N4' C7' -77.2(6) 1_655 .
C9 N4' N4 C9' -2.5(15) . .
C7' N4' N4 C9' 5(4) . .
Cd2 N4' N4 C9' 176.0(9) . .
C9' N4' N4 C9 2.5(15) . .
C7' N4' N4 C9 7(3) . .
Cd2 N4' N4 C9 178.4(8) . .
C9 N4' N4 C7 -19(5) . .
C9' N4' N4 C7 -16(4) . .
C7' N4' N4 C7 -12(8) . .
Cd2 N4' N4 C7 160(5) . .
C9 N4' N4 Cd2 -178.4(8) . .
C9' N4' N4 Cd2 -176.0(9) . .
C7' N4' N4 Cd2 -171(3) . .
C9 C9' N4 N4' 2.6(16) . .
C7 C9' N4 N4' -173.5(16) . .
N3 C9' N4 N4' -7(3) . .
C8 C9' N4 N4' -164.6(15) . .
C7 C9' N4 C9 -176.1(9) . .
N3 C9' N4 C9 -9.8(14) . .
N4' C9' N4 C9 -2.6(16) . .
C8 C9' N4 C9 -167.2(19) . .
C9 C9' N4 C7 176.1(9) . .
N3 C9' N4 C7 166.2(18) . .
N4' C9' N4 C7 173.5(16) . .
C8 C9' N4 C7 8.9(14) . .
C9 C9' N4 Cd2 99(17) . .
C7 C9' N4 Cd2 -77(18) . .
N3 C9' N4 Cd2 90(18) . .
N4' C9' N4 Cd2 97(18) . .
C8 C9' N4 Cd2 -68(18) . .
C9' C9 N4 N4' -176.9(19) . .
C7' C9 N4 N4' -4.1(15) . .
N3 C9 N4 N4' -170.8(14) . .
C8' C9 N4 N4' -43(5) . .
N4' C9 N4 C9' 176.9(19) . .
C7' C9 N4 C9' 172.8(11) . .
N3 C9 N4 C9' 6.1(8) . .
C8' C9 N4 C9' 134(4) . .
C9' C9 N4 C7 -3.5(8) . .
N4' C9 N4 C7 173.4(18) . .
C7' C9 N4 C7 169.3(8) . .
N3 C9 N4 C7 2.6(10) . .
C8' C9 N4 C7 130(4) . .
C9' C9 N4 Cd2 -174.9(12) . .
N4' C9 N4 Cd2 2.0(10) . .
C7' C9 N4 Cd2 -2.1(11) . .
N3 C9 N4 Cd2 -168.8(5) . .
C8' C9 N4 Cd2 -41(5) . .
C9' C7 N4 N4' 19(5) . .
C8 C7 N4 N4' 13(5) . .
C8 C7 N4 C9' -5.6(8) . .
C9' C7 N4 C9 3.2(8) . .
C8 C7 N4 C9 -2.3(9) . .
C9' C7 N4 Cd2 175.5(10) . .
C8 C7 N4 Cd2 169.9(5) . .
N5 Cd2 N4 N4' 50.9(13) 1_565 .
O8 Cd2 N4 N4' 170.1(12) . .
O5 Cd2 N4 N4' -102.2(13) 1_655 .
O6 Cd2 N4 N4' -46.4(13) 1_655 .
C17 Cd2 N4 N4' -74.4(13) 1_655 .
N5 Cd2 N4 C9' -47(18) 1_565 .
N4' Cd2 N4 C9' -98(18) . .
O8 Cd2 N4 C9' 72(18) . .
O5 Cd2 N4 C9' 160(17) 1_655 .
O6 Cd2 N4 C9' -144(17) 1_655 .
C17 Cd2 N4 C9' -172(17) 1_655 .
N5 Cd2 N4 C9 49.2(9) 1_565 .
N4' Cd2 N4 C9 -1.6(8) . .
O8 Cd2 N4 C9 168.4(8) . .
O5 Cd2 N4 C9 -103.8(8) 1_655 .
O6 Cd2 N4 C9 -48.0(8) 1_655 .
C17 Cd2 N4 C9 -76.0(8) 1_655 .
N5 Cd2 N4 C7 -121.2(6) 1_565 .
N4' Cd2 N4 C7 -172.0(18) . .
O8 Cd2 N4 C7 -2.0(7) . .
O5 Cd2 N4 C7 85.8(7) 1_655 .
O6 Cd2 N4 C7 141.6(6) 1_655 .
C17 Cd2 N4 C7 113.6(7) 1_655 .
N6 C12 N5 C10 1.8(4) . .
N6 C12 N5 Cd2 -166.2(2) . 1_545
C11 C10 N5 C12 -0.9(4) . .
C11 C10 N5 Cd2 166.2(2) . 1_545
N5 C12 N6 C11 -2.1(4) . .
N5 C12 N6 C13 -170.6(3) . .
C10 C11 N6 C12 1.5(4) . .
C10 C11 N6 C13 169.5(3) . .
C5 C13 N6 C12 -100.0(5) . .
C5 C13 N6 C11 93.8(5) . .
N8 C31 N7 C32' 14.5(9) . .
N8 C31 N7 C32 -13.1(8) . .
N8 C31 N7 Cd1 -173.4(3) . 2_565
C32 C32' N7 C31 -104(2) . .
C33' C32' N7 C31 -6.6(16) . .
C33 C32' N7 C31 -35.6(12) . .
C33' C32' N7 C32 97(3) . .
C33 C32' N7 C32 68(2) . .
C32 C32' N7 Cd1 85(2) . 2_565
C33' C32' N7 Cd1 -178.0(9) . 2_565
C33 C32' N7 Cd1 152.9(6) . 2_565
C32' C32 N7 C31 83(2) . .
C33 C32 N7 C31 6.1(11) . .
C33' C32 N7 C31 31.5(10) . .
C33 C32 N7 C32' -77(2) . .
C33' C32 N7 C32' -51.5(18) . .
C32' C32 N7 Cd1 -116.1(18) . 2_565
C33 C32 N7 Cd1 167.0(7) . 2_565
C33' C32 N7 Cd1 -167.6(7) . 2_565
N7 C31 N8 C33' -17.1(9) . .
N7 C31 N8 C33 14.3(8) . .
N7 C31 N8 C30 -178.2(4) . .
C33 C33' N8 C31 90.6(18) . .
C32' C33' N8 C31 11.1(15) . .
C32 C33' N8 C31 33.7(11) . .
C32' C33' N8 C33 -79.5(19) . .
C32 C33' N8 C33 -57.0(17) . .
C33 C33' N8 C30 -105.0(17) . .
C32' C33' N8 C30 175.5(10) . .
C32 C33' N8 C30 -161.9(7) . .
C33' C33 N8 C31 -97.4(17) . .
C32 C33 N8 C31 -9.3(11) . .
C32' C33 N8 C31 -33.7(10) . .
C32 C33 N8 C33' 88.1(19) . .
C32' C33 N8 C33' 63.8(17) . .
C33' C33 N8 C30 93.3(18) . .
C32 C33 N8 C30 -178.6(8) . .
C32' C33 N8 C30 157.1(8) . .
C5 C30 N8 C31 -36.4(7) . .
C5 C30 N8 C33' 164.5(9) . .
C5 C30 N8 C33 129.3(8) . .
O2 C22 O1 Cd1 17.8(5) . 2_565
C23 C22 O1 Cd1 -162.2(2) . 2_565
O1 C22 O2 Cd1 -63.8(8) . .
C23 C22 O2 Cd1 116.2(6) . .
N1 Cd1 O2 C22 -27.6(6) . .
N7 Cd1 O2 C22 141.0(6) 2_565 .
O1 Cd1 O2 C22 57.7(7) 2_565 .
O3 Cd1 O2 C22 -115.1(6) 2_675 .
O4 Cd1 O2 C22 -122.6(6) 2_675 .
O4 C26 O3 Cd1 1.4(4) . 2_675
C25 C26 O3 Cd1 -178.2(3) . 2_675
O3 C26 O4 Cd1 -1.4(4) . 2_675
C25 C26 O4 Cd1 178.3(3) . 2_675
O6 C17 O5 Cd2 7.0(4) . 1_455
C16 C17 O5 Cd2 -169.8(3) . 1_455
O5 C17 O6 Cd2 -6.5(4) . 1_455
C16 C17 O6 Cd2 170.3(3) . 1_455
O7 C21 O8 Cd2 -6.0(4) . .
C14 C21 O8 Cd2 173.8(3) . .
N5 Cd2 O8 C21 58.5(3) 1_565 .
N4' Cd2 O8 C21 -58.9(4) . .
O5 Cd2 O8 C21 -161.1(3) 1_655 .
N4 Cd2 O8 C21 -62.1(3) . .
O6 Cd2 O8 C21 179.5(2) 1_655 .
C17 Cd2 O8 C21 -167.0(3) 1_655 .
