#------------------------------------------------------------------------------
#$Date: 2019-11-23 12:28:15 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233283 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/57/7235736.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_7235736
loop_
_publ_author_name
'Li, Yue'
'Song, Han'
'Chen, Qiang'
'Liu, Kun'
'Zhao, Fang-Yao'
'Ruan, Wen-Juan'
'Chang, Ze'
_publ_section_title
;
 Two coordination polymers with enhanced ligand-centered luminescence and
 assembly imparted sensing ability for acetone
;
_journal_issue                   25
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              9469
_journal_paper_doi               10.1039/c4ta00944d
_journal_volume                  2
_journal_year                    2014
_chemical_formula_moiety         C37H36CdN7O6
_chemical_formula_sum            'C37 H26 Cd N7 O6'
_chemical_formula_weight         777.06
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        '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                91.21(3)
_cell_angle_beta                 110.33(3)
_cell_angle_gamma                106.46(3)
_cell_formula_units_Z            2
_cell_length_a                   11.010(2)
_cell_length_b                   12.821(3)
_cell_length_c                   12.932(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1627.0(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17448
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.864
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7458
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0510
_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)+(0.0284P)²+1.4685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0936
_reflns_number_gt                5953
_reflns_number_total             7467
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ta00944d2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1627.0(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7235736
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 1.20589(3) 0.32048(2) -0.09552(2) 0.02908(8) Uani 1 1 d .
C1 C 1.1820(4) 0.1653(3) -0.3100(3) 0.0343(8) Uani 1 1 d .
C2 C 1.0882(4) 0.0788(3) -0.4075(3) 0.0328(8) Uani 1 1 d .
O6 O 1.3658(3) 0.4075(2) -0.1732(2) 0.0451(7) Uani 1 1 d .
C3 C 0.9574(4) 0.0198(3) -0.4156(3) 0.0376(9) Uani 1 1 d .
H3 H 0.9279 0.0324 -0.3587 0.045 Uiso 1 1 calc R
C4 C 1.1293(4) 0.0567(3) -0.4939(3) 0.0372(8) Uani 1 1 d .
H4 H 1.2166 0.0944 -0.4902 0.045 Uiso 1 1 calc R
N7 N 1.2829(4) 0.5443(3) 0.0516(3) 0.0427(8) Uani 1 1 d .
C6 C 0.9729(5) 0.1326(4) -0.0397(4) 0.0603(12) Uani 1 1 d .
H6 H 0.9733 0.0823 -0.0923 0.072 Uiso 1 1 calc R
C7 C 0.9014(5) 0.1081(4) 0.0272(4) 0.0629(13) Uani 1 1 d .
H7 H 0.8467 0.0392 0.0308 0.075 Uiso 1 1 calc R
C8 C 1.0112(4) 0.2808(3) 0.0565(3) 0.0450(10) Uani 1 1 d .
H8 H 1.0438 0.3547 0.0855 0.054 Uiso 1 1 calc R
C9 C 0.8663(4) 0.2198(3) 0.1685(3) 0.0353(8) Uani 1 1 d .
C10 C 0.8418(4) 0.1387(3) 0.2339(3) 0.0442(10) Uani 1 1 d .
H10 H 0.8673 0.0761 0.2288 0.053 Uiso 1 1 calc R
C11 C 0.7791(4) 0.1516(3) 0.3070(3) 0.0441(10) Uani 1 1 d .
H11 H 0.7623 0.0968 0.3507 0.053 Uiso 1 1 calc R
C12 C 0.7404(4) 0.2444(3) 0.3168(3) 0.0336(8) Uani 1 1 d .
C13 C 0.7698(4) 0.3262(3) 0.2515(3) 0.0366(8) Uani 1 1 d .
H13 H 0.7477 0.3902 0.2581 0.044 Uiso 1 1 calc R
C14 C 0.8313(4) 0.3133(3) 0.1770(3) 0.0385(9) Uani 1 1 d .
H14 H 0.8487 0.3678 0.1331 0.046 Uiso 1 1 calc R
C15 C 0.6641(3) 0.2525(3) 0.3900(3) 0.0324(8) Uani 1 1 d .
C16 C 0.6785(4) 0.1957(3) 0.4820(3) 0.0344(8) Uani 1 1 d .
H16 H 0.7432 0.1589 0.5014 0.041 Uiso 1 1 calc R
C17 C 0.5990(3) 0.1923(3) 0.5457(3) 0.0304(8) Uani 1 1 d .
C18 C 0.5072(3) 0.2524(3) 0.5191(3) 0.0314(8) Uani 1 1 d .
H18 H 0.4552 0.2527 0.5624 0.038 Uiso 1 1 calc R
C19 C 0.4914(3) 0.3122(3) 0.4289(3) 0.0315(8) Uani 1 1 d .
C20 C 0.5699(3) 0.3102(3) 0.3641(3) 0.0325(8) Uani 1 1 d .
H20 H 0.5589 0.3481 0.3027 0.039 Uiso 1 1 calc R
C21 C 0.3898(4) 0.3730(3) 0.3998(3) 0.0327(8) Uani 1 1 d .
C22 C 0.2807(4) 0.3457(4) 0.4345(4) 0.0535(12) Uani 1 1 d .
H22 H 0.2699 0.2873 0.4754 0.064 Uiso 1 1 calc R
C23 C 0.1867(4) 0.4031(3) 0.4098(4) 0.0521(11) Uani 1 1 d .
H23 H 0.1141 0.3831 0.4340 0.063 Uiso 1 1 calc R
C24 C 0.2014(4) 0.4896(3) 0.3495(3) 0.0347(8) Uani 1 1 d .
C25 C 0.3075(4) 0.5183(3) 0.3127(3) 0.0376(9) Uani 1 1 d .
H25 H 0.3169 0.5765 0.2714 0.045 Uiso 1 1 calc R
C26 C 0.4009(4) 0.4603(3) 0.3371(3) 0.0372(9) Uani 1 1 d .
H26 H 0.4722 0.4799 0.3113 0.045 Uiso 1 1 calc R
C27 C 0.0419(4) 0.5803(3) 0.2280(3) 0.0369(8) Uani 1 1 d .
H27 H 0.0613 0.5715 0.1645 0.044 Uiso 1 1 calc R
C28 C 0.0495(4) 0.5763(3) 0.3993(3) 0.0413(9) Uani 1 1 d .
H28 H 0.0721 0.5650 0.4735 0.050 Uiso 1 1 calc R
C29 C -0.0454(4) 0.6219(3) 0.3407(3) 0.0423(9) Uani 1 1 d .
H29 H -0.0994 0.6484 0.3691 0.051 Uiso 1 1 calc R
C30 C 0.6058(3) 0.1202(3) 0.6354(3) 0.0307(8) Uani 1 1 d .
C31 C 0.6486(4) 0.0287(3) 0.6310(3) 0.0366(9) Uani 1 1 d .
H31 H 0.6773 0.0157 0.5736 0.044 Uiso 1 1 calc R
C32 C 0.6503(4) -0.0438(3) 0.7088(3) 0.0356(8) Uani 1 1 d .
H32 H 0.6807 -0.1038 0.7042 0.043 Uiso 1 1 calc R
C33 C 0.6063(4) -0.0260(3) 0.7932(3) 0.0325(8) Uani 1 1 d .
C34 C 0.5635(4) 0.0637(3) 0.7998(3) 0.0488(11) Uani 1 1 d .
H34 H 0.5345 0.0762 0.8571 0.059 Uiso 1 1 calc R
C35 C 0.5632(4) 0.1356(3) 0.7216(3) 0.0477(11) Uani 1 1 d .
H35 H 0.5337 0.1959 0.7271 0.057 Uiso 1 1 calc R
C36 C 0.6847(4) -0.1672(3) 0.9038(3) 0.0382(9) Uani 1 1 d .
H36 H 0.7505 -0.1696 0.8749 0.046 Uiso 1 1 calc R
C37 C 0.5577(4) -0.1985(3) 0.9994(3) 0.0482(10) Uani 1 1 d .
H37 H 0.5184 -0.2271 1.0498 0.058 Uiso 1 1 calc R
C38 C 0.5227(4) -0.1226(3) 0.9340(3) 0.0484(11) Uani 1 1 d .
H38 H 0.4561 -0.0903 0.9314 0.058 Uiso 1 1 calc R
N1 N 1.0442(3) 0.2408(3) -0.0196(3) 0.0412(8) Uani 1 1 d .
N2 N 0.9253(3) 0.2041(2) 0.0885(2) 0.0371(7) Uani 1 1 d .
N3 N -0.0504(3) 0.6235(3) 0.2332(2) 0.0394(7) Uani 1 1 d .
N4 N 0.1057(3) 0.5500(2) 0.3271(2) 0.0367(7) Uani 1 1 d .
N5 N 0.6589(3) -0.2267(2) 0.9803(2) 0.0376(7) Uani 1 1 d .
N6 N 0.6038(3) -0.1023(2) 0.8726(2) 0.0332(7) Uani 1 1 d .
O1 O 1.1443(3) 0.1687(2) -0.2284(2) 0.0422(6) Uani 1 1 d .
O2 O 1.2866(3) 0.2290(2) -0.3183(2) 0.0528(7) Uani 1 1 d .
O3 O 1.3486(3) 0.4826(2) 0.0387(3) 0.0629(8) Uani 1 1 d .
O4 O 1.3449(3) 0.6373(2) 0.1008(3) 0.0655(9) Uani 1 1 d .
O5 O 1.1567(3) 0.5099(3) 0.0177(3) 0.0635(9) 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'
Cd Cd -0.8075 1.2024 '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'
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
N3 Cd1 N1 91.48(11) 2_665 .
N3 Cd1 N5 167.47(11) 2_665 2_756
N1 Cd1 N5 86.45(11) . 2_756
N3 Cd1 O1 84.34(10) 2_665 .
N1 Cd1 O1 95.25(10) . .
N5 Cd1 O1 83.54(10) 2_756 .
N3 Cd1 O6 86.72(10) 2_665 .
N1 Cd1 O6 177.56(10) . .
N5 Cd1 O6 95.66(10) 2_756 .
O1 Cd1 O6 86.22(9) . .
N3 Cd1 O3 106.09(11) 2_665 .
N1 Cd1 O3 102.08(11) . .
N5 Cd1 O3 86.42(11) 2_756 .
O1 Cd1 O3 159.37(10) . .
O6 Cd1 O3 76.87(10) . .
O2 C1 O1 126.0(3) . .
O2 C1 C2 117.7(3) . .
O1 C1 C2 116.3(3) . .
C3 C2 C4 117.6(3) . .
C3 C2 C1 121.5(3) . .
C4 C2 C1 120.8(3) . .
C4 C3 C2 121.4(3) 2_754 .
C4 C3 H3 119.3 2_754 .
C2 C3 H3 119.3 . .
C3 C4 C2 121.0(3) 2_754 .
C3 C4 H4 119.5 2_754 .
C2 C4 H4 119.5 . .
O4 N7 O5 120.5(4) . .
O4 N7 O3 119.3(4) . .
O5 N7 O3 120.2(3) . .
C7 C6 N1 110.6(4) . .
C7 C6 H6 124.7 . .
N1 C6 H6 124.7 . .
C6 C7 N2 106.2(4) . .
C6 C7 H7 126.9 . .
N2 C7 H7 126.9 . .
N1 C8 N2 112.7(3) . .
N1 C8 H8 123.6 . .
N2 C8 H8 123.6 . .
C14 C9 C10 120.7(3) . .
C14 C9 N2 120.0(3) . .
C10 C9 N2 119.3(3) . .
C9 C10 C11 119.2(3) . .
C9 C10 H10 120.4 . .
C11 C10 H10 120.4 . .
C10 C11 C12 121.8(3) . .
C10 C11 H11 119.1 . .
C12 C11 H11 119.1 . .
C11 C12 C13 117.6(3) . .
C11 C12 C15 120.6(3) . .
C13 C12 C15 121.8(3) . .
C14 C13 C12 121.0(3) . .
C14 C13 H13 119.5 . .
C12 C13 H13 119.5 . .
C9 C14 C13 119.7(3) . .
C9 C14 H14 120.1 . .
C13 C14 H14 120.1 . .
C20 C15 C16 118.4(3) . .
C20 C15 C12 121.1(3) . .
C16 C15 C12 120.4(3) . .
C17 C16 C15 122.0(3) . .
C17 C16 H16 119.0 . .
C15 C16 H16 119.0 . .
C16 C17 C18 118.2(3) . .
C16 C17 C30 120.4(3) . .
C18 C17 C30 121.2(3) . .
C17 C18 C19 121.6(3) . .
C17 C18 H18 119.2 . .
C19 C18 H18 119.2 . .
C18 C19 C20 118.4(3) . .
C18 C19 C21 120.7(3) . .
C20 C19 C21 120.9(3) . .
C15 C20 C19 121.3(3) . .
C15 C20 H20 119.4 . .
C19 C20 H20 119.4 . .
C22 C21 C26 117.2(3) . .
C22 C21 C19 121.2(3) . .
C26 C21 C19 121.6(3) . .
C21 C22 C23 121.7(3) . .
C21 C22 H22 119.1 . .
C23 C22 H22 119.1 . .
C24 C23 C22 119.8(4) . .
C24 C23 H23 120.1 . .
C22 C23 H23 120.1 . .
C25 C24 C23 120.1(3) . .
C25 C24 N4 120.6(3) . .
C23 C24 N4 119.2(3) . .
C24 C25 C26 119.9(3) . .
C24 C25 H25 120.0 . .
C26 C25 H25 120.0 . .
C25 C26 C21 121.2(3) . .
C25 C26 H26 119.4 . .
C21 C26 H26 119.4 . .
N3 C27 N4 111.3(3) . .
N3 C27 H27 124.3 . .
N4 C27 H27 124.3 . .
C29 C28 N4 106.0(3) . .
C29 C28 H28 127.0 . .
N4 C28 H28 127.0 . .
C28 C29 N3 110.1(3) . .
C28 C29 H29 125.0 . .
N3 C29 H29 125.0 . .
C35 C30 C31 116.7(3) . .
C35 C30 C17 123.0(3) . .
C31 C30 C17 120.2(3) . .
C32 C31 C30 122.5(3) . .
C32 C31 H31 118.8 . .
C30 C31 H31 118.8 . .
C33 C32 C31 119.1(3) . .
C33 C32 H32 120.5 . .
C31 C32 H32 120.5 . .
C34 C33 C32 119.8(3) . .
C34 C33 N6 120.5(3) . .
C32 C33 N6 119.7(3) . .
C33 C34 C35 120.3(3) . .
C33 C34 H34 119.8 . .
C35 C34 H34 119.8 . .
C30 C35 C34 121.6(3) . .
C30 C35 H35 119.2 . .
C34 C35 H35 119.2 . .
N5 C36 N6 111.8(3) . .
N5 C36 H36 124.1 . .
N6 C36 H36 124.1 . .
C38 C37 N5 109.9(3) . .
C38 C37 H37 125.0 . .
N5 C37 H37 125.0 . .
C37 C38 N6 107.0(3) . .
C37 C38 H38 126.5 . .
N6 C38 H38 126.5 . .
C8 N1 C6 104.5(3) . .
C8 N1 Cd1 131.0(3) . .
C6 N1 Cd1 124.1(2) . .
C8 N2 C7 106.0(3) . .
C8 N2 C9 127.4(3) . .
C7 N2 C9 126.6(3) . .
C27 N3 C29 105.6(3) . .
C27 N3 Cd1 130.0(2) . 2_665
C29 N3 Cd1 124.2(2) . 2_665
C27 N4 C28 106.9(3) . .
C27 N4 C24 126.9(3) . .
C28 N4 C24 125.7(3) . .
C36 N5 C37 105.3(3) . .
C36 N5 Cd1 127.6(2) . 2_756
C37 N5 Cd1 125.0(2) . 2_756
C36 N6 C38 106.0(3) . .
C36 N6 C33 126.5(3) . .
C38 N6 C33 127.5(3) . .
C1 O1 Cd1 127.2(2) . .
N7 O3 Cd1 112.7(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N3 2.291(3) 2_665
Cd1 N1 2.324(3) .
Cd1 N5 2.330(3) 2_756
Cd1 O1 2.345(3) .
Cd1 O6 2.349(2) .
Cd1 O3 2.430(3) .
C1 O2 1.249(4) .
C1 O1 1.265(4) .
C1 C2 1.507(5) .
C2 C3 1.389(5) .
C2 C4 1.395(5) .
C3 C4 1.374(5) 2_754
C3 H3 0.9300 .
C4 C3 1.374(5) 2_754
C4 H4 0.9300 .
N7 O4 1.224(4) .
N7 O5 1.240(4) .
N7 O3 1.256(4) .
C6 C7 1.346(6) .
C6 N1 1.354(5) .
C6 H6 0.9300 .
C7 N2 1.358(5) .
C7 H7 0.9300 .
C8 N1 1.303(4) .
C8 N2 1.339(4) .
C8 H8 0.9300 .
C9 C14 1.372(5) .
C9 C10 1.381(5) .
C9 N2 1.437(4) .
C10 C11 1.382(5) .
C10 H10 0.9300 .
C11 C12 1.389(5) .
C11 H11 0.9300 .
C12 C13 1.397(4) .
C12 C15 1.486(5) .
C13 C14 1.387(5) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C20 1.393(5) .
C15 C16 1.394(4) .
C16 C17 1.388(4) .
C16 H16 0.9300 .
C17 C18 1.395(4) .
C17 C30 1.493(4) .
C18 C19 1.396(4) .
C18 H18 0.9300 .
C19 C20 1.402(5) .
C19 C21 1.488(4) .
C20 H20 0.9300 .
C21 C22 1.381(5) .
C21 C26 1.399(5) .
C22 C23 1.388(5) .
C22 H22 0.9300 .
C23 C24 1.374(5) .
C23 H23 0.9300 .
C24 C25 1.370(5) .
C24 N4 1.432(4) .
C25 C26 1.388(5) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 N3 1.308(4) .
C27 N4 1.355(4) .
C27 H27 0.9300 .
C28 C29 1.350(5) .
C28 N4 1.370(4) .
C28 H28 0.9300 .
C29 N3 1.373(4) .
C29 H29 0.9300 .
C30 C35 1.381(5) .
C30 C31 1.389(5) .
C31 C32 1.383(5) .
C31 H31 0.9300 .
C32 C33 1.378(5) .
C32 H32 0.9300 .
C33 C34 1.373(5) .
C33 N6 1.436(4) .
C34 C35 1.383(5) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 N5 1.321(4) .
C36 N6 1.354(4) .
C36 H36 0.9300 .
C37 C38 1.353(5) .
C37 N5 1.360(5) .
C37 H37 0.9300 .
C38 N6 1.365(4) .
C38 H38 0.9300 .
N3 Cd1 2.291(3) 2_665
N5 Cd1 2.330(3) 2_756
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
O2 C1 C2 C3 -166.5(3) . .
O1 C1 C2 C3 11.1(5) . .
O2 C1 C2 C4 12.3(5) . .
O1 C1 C2 C4 -170.1(3) . .
C4 C2 C3 C4 -0.8(6) . 2_754
C1 C2 C3 C4 178.1(3) . 2_754
C3 C2 C4 C3 0.8(6) . 2_754
C1 C2 C4 C3 -178.1(3) . 2_754
N1 C6 C7 N2 1.9(6) . .
C14 C9 C10 C11 1.2(6) . .
N2 C9 C10 C11 -176.9(4) . .
C9 C10 C11 C12 -0.3(6) . .
C10 C11 C12 C13 -1.3(6) . .
C10 C11 C12 C15 175.5(4) . .
C11 C12 C13 C14 2.0(6) . .
C15 C12 C13 C14 -174.7(3) . .
C10 C9 C14 C13 -0.5(6) . .
N2 C9 C14 C13 177.6(3) . .
C12 C13 C14 C9 -1.2(6) . .
C11 C12 C15 C20 -148.2(4) . .
C13 C12 C15 C20 28.5(5) . .
C11 C12 C15 C16 27.2(5) . .
C13 C12 C15 C16 -156.1(4) . .
C20 C15 C16 C17 2.1(5) . .
C12 C15 C16 C17 -173.4(3) . .
C15 C16 C17 C18 -3.2(5) . .
C15 C16 C17 C30 172.9(3) . .
C16 C17 C18 C19 1.9(5) . .
C30 C17 C18 C19 -174.1(3) . .
C17 C18 C19 C20 0.5(5) . .
C17 C18 C19 C21 178.1(3) . .
C16 C15 C20 C19 0.4(5) . .
C12 C15 C20 C19 175.9(3) . .
C18 C19 C20 C15 -1.6(5) . .
C21 C19 C20 C15 -179.2(3) . .
C18 C19 C21 C22 -21.1(6) . .
C20 C19 C21 C22 156.4(4) . .
C18 C19 C21 C26 158.4(4) . .
C20 C19 C21 C26 -24.0(5) . .
C26 C21 C22 C23 -0.9(6) . .
C19 C21 C22 C23 178.7(4) . .
C21 C22 C23 C24 -0.1(7) . .
C22 C23 C24 C25 0.8(6) . .
C22 C23 C24 N4 -178.4(4) . .
C23 C24 C25 C26 -0.5(6) . .
N4 C24 C25 C26 178.7(3) . .
C24 C25 C26 C21 -0.5(6) . .
C22 C21 C26 C25 1.2(6) . .
C19 C21 C26 C25 -178.4(3) . .
N4 C28 C29 N3 0.6(5) . .
C16 C17 C30 C35 160.2(4) . .
C18 C17 C30 C35 -23.8(5) . .
C16 C17 C30 C31 -23.8(5) . .
C18 C17 C30 C31 152.1(3) . .
C35 C30 C31 C32 -0.5(6) . .
C17 C30 C31 C32 -176.7(3) . .
C30 C31 C32 C33 0.9(6) . .
C31 C32 C33 C34 -0.9(6) . .
C31 C32 C33 N6 178.2(3) . .
C32 C33 C34 C35 0.6(6) . .
N6 C33 C34 C35 -178.5(4) . .
C31 C30 C35 C34 0.1(6) . .
C17 C30 C35 C34 176.2(4) . .
C33 C34 C35 C30 -0.2(7) . .
N5 C37 C38 N6 -0.2(5) . .
N2 C8 N1 C6 1.5(5) . .
N2 C8 N1 Cd1 -171.4(2) . .
C7 C6 N1 C8 -2.1(5) . .
C7 C6 N1 Cd1 171.4(3) . .
N3 Cd1 N1 C8 -90.6(4) 2_665 .
N5 Cd1 N1 C8 101.8(4) 2_756 .
O1 Cd1 N1 C8 -175.1(3) . .
O6 Cd1 N1 C8 -48(3) . .
O3 Cd1 N1 C8 16.2(4) . .
N3 Cd1 N1 C6 97.8(3) 2_665 .
N5 Cd1 N1 C6 -69.9(3) 2_756 .
O1 Cd1 N1 C6 13.3(3) . .
O6 Cd1 N1 C6 140(2) . .
O3 Cd1 N1 C6 -155.4(3) . .
N1 C8 N2 C7 -0.4(5) . .
N1 C8 N2 C9 -178.5(3) . .
C6 C7 N2 C8 -0.9(5) . .
C6 C7 N2 C9 177.3(4) . .
C14 C9 N2 C8 35.5(6) . .
C10 C9 N2 C8 -146.4(4) . .
C14 C9 N2 C7 -142.3(4) . .
C10 C9 N2 C7 35.8(6) . .
N4 C27 N3 C29 0.5(4) . .
N4 C27 N3 Cd1 -174.7(2) . 2_665
C28 C29 N3 C27 -0.7(5) . .
C28 C29 N3 Cd1 174.8(3) . 2_665
N3 C27 N4 C28 -0.1(4) . .
N3 C27 N4 C24 172.7(3) . .
C29 C28 N4 C27 -0.3(4) . .
C29 C28 N4 C24 -173.3(3) . .
C25 C24 N4 C27 47.5(5) . .
C23 C24 N4 C27 -133.4(4) . .
C25 C24 N4 C28 -140.9(4) . .
C23 C24 N4 C28 38.2(6) . .
N6 C36 N5 C37 -0.3(4) . .
N6 C36 N5 Cd1 -164.2(2) . 2_756
C38 C37 N5 C36 0.3(5) . .
C38 C37 N5 Cd1 164.7(3) . 2_756
N5 C36 N6 C38 0.2(4) . .
N5 C36 N6 C33 178.7(3) . .
C37 C38 N6 C36 0.0(5) . .
C37 C38 N6 C33 -178.5(4) . .
C34 C33 N6 C36 -153.5(4) . .
C32 C33 N6 C36 27.4(5) . .
C34 C33 N6 C38 24.7(6) . .
C32 C33 N6 C38 -154.4(4) . .
O2 C1 O1 Cd1 22.3(5) . .
C2 C1 O1 Cd1 -155.0(2) . .
N3 Cd1 O1 C1 77.4(3) 2_665 .
N1 Cd1 O1 C1 168.4(3) . .
N5 Cd1 O1 C1 -105.8(3) 2_756 .
O6 Cd1 O1 C1 -9.7(3) . .
O3 Cd1 O1 C1 -44.4(4) . .
O4 N7 O3 Cd1 -166.9(3) . .
O5 N7 O3 Cd1 15.2(4) . .
N3 Cd1 O3 N7 37.4(3) 2_665 .
N1 Cd1 O3 N7 -57.7(3) . .
N5 Cd1 O3 N7 -143.3(3) 2_756 .
O1 Cd1 O3 N7 155.8(2) . .
O6 Cd1 O3 N7 120.0(3) . .
