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#$Date: 2021-03-25 10:29:02 +0200 (Thu, 25 Mar 2021) $
#$Revision: 263309 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/12/1561237.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_1561237
loop_
_publ_author_name
'Hu, Zhiyong'
'Zhao, Meng'
'Su, Jian'
'Xu, Shasha'
'Hu, Lei'
'Liu, Hui'
'Zhang, Qiong'
'Zhang, Jun'
'Wu, Jieying'
'Tian, Yupeng'
_publ_section_title
;
 Three coordination polymers based on a star-like geometry 4, 4', 4''
 -nitrilotribenzoic acid ligand and their framework dependent luminescent
 properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              328
_journal_page_last               334
_journal_paper_doi               10.1016/j.jssc.2017.10.027
_journal_volume                  258
_journal_year                    2018
_chemical_formula_sum            'C33 H25 Cd N3 O8'
_chemical_formula_weight         703.96
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                99.7860(10)
_cell_angle_beta                 93.3190(10)
_cell_angle_gamma                104.0110(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2204(8)
_cell_length_b                   10.6193(8)
_cell_length_c                   14.0656(11)
_cell_measurement_reflns_used    7832
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      2.52
_cell_volume                     1451.77(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0148
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10355
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  0.8676
_exptl_absorpt_correction_T_min  0.8545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         5047
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0468P)²+0.8415P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0794
_reflns_number_gt                4765
_reflns_number_total             5047
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2018-258-328.cif
_cod_data_source_block           b
_cod_database_code               1561237
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2614(3) -0.3433(4) 0.8531(2) 0.0530(8) Uani 1 1 d . . .
H1 H 0.3326 -0.2678 0.8597 0.064 Uiso 1 1 calc R . .
C2 C 0.2839(4) -0.4661(4) 0.8163(3) 0.0679(11) Uani 1 1 d . . .
H2 H 0.3688 -0.4714 0.7983 0.081 Uiso 1 1 calc R . .
C3 C 0.1819(4) -0.5775(4) 0.8070(3) 0.0679(10) Uani 1 1 d . . .
H3 H 0.1966 -0.6594 0.7824 0.081 Uiso 1 1 calc R . .
C4 C 0.0551(3) -0.5690(3) 0.8345(2) 0.0479(7) Uani 1 1 d . . .
C5 C -0.0576(4) -0.6816(3) 0.8268(3) 0.0605(9) Uani 1 1 d . . .
H5 H -0.0463 -0.7655 0.8045 0.073 Uiso 1 1 calc R . .
C6 C -0.1788(4) -0.6687(3) 0.8509(3) 0.0577(9) Uani 1 1 d . . .
H6 H -0.2507 -0.7436 0.8444 0.069 Uiso 1 1 calc R . .
C7 C -0.1996(3) -0.5411(3) 0.8868(2) 0.0443(7) Uani 1 1 d . . .
C8 C -0.3252(4) -0.5237(3) 0.9138(3) 0.0565(9) Uani 1 1 d . . .
H8 H -0.3990 -0.5965 0.9091 0.068 Uiso 1 1 calc R . .
C9 C -0.3384(4) -0.3997(3) 0.9470(3) 0.0580(9) Uani 1 1 d . . .
H9 H -0.4208 -0.3870 0.9656 0.070 Uiso 1 1 calc R . .
C10 C -0.2269(3) -0.2925(3) 0.9527(2) 0.0442(7) Uani 1 1 d . . .
H10 H -0.2368 -0.2083 0.9761 0.053 Uiso 1 1 calc R . .
C11 C 0.0396(3) -0.4411(3) 0.86899(19) 0.0353(6) Uani 1 1 d . . .
C12 C -0.0918(3) -0.4270(3) 0.89492(18) 0.0319(5) Uani 1 1 d . . .
C13 C 0.2127(3) -0.0008(3) 0.78367(19) 0.0336(6) Uani 1 1 d . . .
C14 C 0.2830(3) 0.0571(3) 0.70490(18) 0.0309(5) Uani 1 1 d . . .
C15 C 0.3695(3) 0.1832(3) 0.72529(18) 0.0324(6) Uani 1 1 d . . .
H15 H 0.3851 0.2305 0.7887 0.039 Uiso 1 1 calc R . .
C16 C 0.4330(3) 0.2399(3) 0.65301(19) 0.0338(6) Uani 1 1 d . . .
H16 H 0.4876 0.3259 0.6676 0.041 Uiso 1 1 calc R . .
C17 C 0.4151(2) 0.1681(3) 0.55778(18) 0.0305(5) Uani 1 1 d . . .
C18 C 0.3315(3) 0.0395(3) 0.53862(19) 0.0369(6) Uani 1 1 d . . .
H18 H 0.3208 -0.0109 0.4764 0.044 Uiso 1 1 calc R . .
C19 C 0.2651(3) -0.0134(3) 0.61004(19) 0.0366(6) Uani 1 1 d . . .
H19 H 0.2071 -0.0979 0.5950 0.044 Uiso 1 1 calc R . .
C20 C 0.6011(3) 0.3229(3) 0.49953(18) 0.0320(5) Uani 1 1 d . . .
C21 C 0.7019(3) 0.3210(3) 0.5707(2) 0.0371(6) Uani 1 1 d . . .
H21 H 0.6914 0.2496 0.6024 0.045 Uiso 1 1 calc R . .
C22 C 0.8167(3) 0.4244(3) 0.5940(2) 0.0381(6) Uani 1 1 d . . .
H22 H 0.8816 0.4238 0.6429 0.046 Uiso 1 1 calc R . .
C23 C 0.8364(3) 0.5298(3) 0.5449(2) 0.0358(6) Uani 1 1 d . . .
C24 C 0.7402(3) 0.5274(3) 0.4702(2) 0.0402(6) Uani 1 1 d . . .
H24 H 0.7550 0.5946 0.4344 0.048 Uiso 1 1 calc R . .
C25 C 0.6230(3) 0.4265(3) 0.4486(2) 0.0387(6) Uani 1 1 d . . .
H25 H 0.5583 0.4276 0.3997 0.046 Uiso 1 1 calc R . .
C26 C 0.9522(3) 0.6483(3) 0.5746(2) 0.0407(7) Uani 1 1 d . . .
C27 C 0.4114(3) 0.1783(3) 0.38526(18) 0.0305(5) Uani 1 1 d . . .
C28 C 0.4851(3) 0.1482(3) 0.3085(2) 0.0379(6) Uani 1 1 d . . .
H28 H 0.5790 0.1662 0.3186 0.045 Uiso 1 1 calc R . .
C29 C 0.4190(3) 0.0915(3) 0.2168(2) 0.0380(6) Uani 1 1 d . . .
H29 H 0.4687 0.0702 0.1659 0.046 Uiso 1 1 calc R . .
C30 C 0.2788(3) 0.0662(3) 0.20026(18) 0.0312(5) Uani 1 1 d . . .
C31 C 0.2061(3) 0.1033(3) 0.2763(2) 0.0377(6) Uani 1 1 d . . .
H31 H 0.1128 0.0904 0.2655 0.045 Uiso 1 1 calc R . .
C32 C 0.2726(3) 0.1592(3) 0.36757(19) 0.0373(6) Uani 1 1 d . . .
H32 H 0.2234 0.1843 0.4178 0.045 Uiso 1 1 calc R . .
C33 C 0.2070(3) -0.0043(2) 0.10328(18) 0.0310(5) Uani 1 1 d . . .
Cd1 Cd 0.079368(17) -0.126640(17) 0.921633(12) 0.02909(8) Uani 1 1 d U . .
N1 N 0.1418(2) -0.3308(2) 0.87881(16) 0.0362(5) Uani 1 1 d U . .
N2 N -0.1072(2) -0.3040(2) 0.92668(16) 0.0344(5) Uani 1 1 d . . .
N5 N 0.4771(2) 0.2234(2) 0.48171(15) 0.0344(5) Uani 1 1 d . . .
O1 O 0.2343(2) 0.0615(2) 0.86864(15) 0.0505(5) Uani 1 1 d U . .
O2 O 0.1314(2) -0.1151(2) 0.76300(14) 0.0460(5) Uani 1 1 d U . .
O3 O 0.9779(2) 0.7385(2) 0.53131(17) 0.0543(6) Uani 1 1 d . . .
O4 O 1.0222(2) 0.6483(2) 0.65764(17) 0.0574(6) Uani 1 1 d . . .
H4 H 1.0620 0.7229 0.6816 0.086 Uiso 1 1 d R . .
O5 O 0.0836(2) -0.0057(2) 0.08296(14) 0.041 Uani 1 1 d . . .
O6 O 0.2682(2) -0.0635(2) 0.04332(14) 0.0414(5) Uani 1 1 d . . .
O7 O 0.4927(2) 0.8187(2) 0.03182(19) 0.0613(7) Uani 1 1 d . . .
H7B H 0.4242 0.8443 0.0138 0.092 Uiso 1 1 d R . .
H7A H 0.5580 0.8857 0.0548 0.092 Uiso 1 1 d R . .
O8 O -0.0067(10) 0.1295(10) 0.6227(6) 0.278(5) Uani 1 1 d . . .
H8A H 0.0508 0.0963 0.6486 0.418 Uiso 1 1 d R . .
H8B H -0.0192 0.0999 0.5619 0.418 Uiso 1 1 d R . .
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
N1 C1 C2 122.1(3) . .
N1 C1 H1 118.9 . .
C2 C1 H1 118.9 . .
C3 C2 C1 120.0(3) . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C2 C3 C4 119.7(3) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C3 C4 C11 116.9(3) . .
C3 C4 C5 123.2(3) . .
C11 C4 C5 119.9(3) . .
C6 C5 C4 121.3(3) . .
C6 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
C5 C6 C7 120.9(3) . .
C5 C6 H6 119.6 . .
C7 C6 H6 119.6 . .
C8 C7 C12 117.6(3) . .
C8 C7 C6 122.6(3) . .
C12 C7 C6 119.9(3) . .
C9 C8 C7 119.6(3) . .
C9 C8 H8 120.2 . .
C7 C8 H8 120.2 . .
C8 C9 C10 119.1(3) . .
C8 C9 H9 120.5 . .
C10 C9 H9 120.5 . .
N2 C10 C9 123.3(3) . .
N2 C10 H10 118.3 . .
C9 C10 H10 118.3 . .
N1 C11 C4 123.0(3) . .
N1 C11 C12 118.2(2) . .
C4 C11 C12 118.8(3) . .
N2 C12 C7 122.1(3) . .
N2 C12 C11 118.8(2) . .
C7 C12 C11 119.2(2) . .
O1 C13 O2 120.3(3) . .
O1 C13 C14 120.5(2) . .
O2 C13 C14 119.2(2) . .
C15 C14 C19 118.3(2) . .
C15 C14 C13 120.2(2) . .
C19 C14 C13 121.5(2) . .
C16 C15 C14 121.1(2) . .
C16 C15 H15 119.4 . .
C14 C15 H15 119.4 . .
C15 C16 C17 120.2(2) . .
C15 C16 H16 119.9 . .
C17 C16 H16 119.9 . .
C18 C17 C16 118.2(2) . .
C18 C17 N5 120.0(2) . .
C16 C17 N5 121.8(2) . .
C19 C18 C17 120.9(2) . .
C19 C18 H18 119.5 . .
C17 C18 H18 119.5 . .
C18 C19 C14 121.1(3) . .
C18 C19 H19 119.4 . .
C14 C19 H19 119.4 . .
C25 C20 C21 118.8(2) . .
C25 C20 N5 120.6(2) . .
C21 C20 N5 120.6(2) . .
C22 C21 C20 120.3(3) . .
C22 C21 H21 119.9 . .
C20 C21 H21 119.9 . .
C21 C22 C23 120.6(2) . .
C21 C22 H22 119.7 . .
C23 C22 H22 119.7 . .
C24 C23 C22 119.0(2) . .
C24 C23 C26 119.2(3) . .
C22 C23 C26 121.7(3) . .
C25 C24 C23 120.7(3) . .
C25 C24 H24 119.6 . .
C23 C24 H24 119.6 . .
C24 C25 C20 120.4(3) . .
C24 C25 H25 119.8 . .
C20 C25 H25 119.8 . .
O3 C26 O4 122.9(3) . .
O3 C26 C23 124.2(3) . .
O4 C26 C23 112.9(3) . .
C32 C27 C28 119.1(2) . .
C32 C27 N5 120.4(2) . .
C28 C27 N5 120.4(2) . .
C29 C28 C27 120.1(2) . .
C29 C28 H28 119.9 . .
C27 C28 H28 119.9 . .
C28 C29 C30 120.5(3) . .
C28 C29 H29 119.7 . .
C30 C29 H29 119.7 . .
C29 C30 C31 119.1(2) . .
C29 C30 C33 120.3(2) . .
C31 C30 C33 120.6(2) . .
C32 C31 C30 120.1(2) . .
C32 C31 H31 120.0 . .
C30 C31 H31 120.0 . .
C31 C32 C27 120.9(3) . .
C31 C32 H32 119.6 . .
C27 C32 H32 119.6 . .
O6 C33 O5 120.6(2) . .
O6 C33 C30 119.6(2) . .
O5 C33 C30 119.8(2) . .
O6 C33 Cd1 60.04(13) . 1_554
O5 C33 Cd1 60.69(13) . 1_554
C30 C33 Cd1 177.95(18) . 1_554
O2 Cd1 N2 112.13(8) . .
O2 Cd1 O6 115.86(7) . 1_556
N2 Cd1 O6 121.28(8) . 1_556
O2 Cd1 N1 80.05(8) . .
N2 Cd1 N1 70.48(8) . .
O6 Cd1 N1 86.39(7) 1_556 .
O2 Cd1 O5 146.23(7) . 1_556
N2 Cd1 O5 97.83(7) . 1_556
O6 Cd1 O5 54.50(7) 1_556 1_556
N1 Cd1 O5 126.38(7) . 1_556
O2 Cd1 O5 93.83(7) . 2_556
N2 Cd1 O5 86.23(7) . 2_556
O6 Cd1 O5 121.11(7) 1_556 2_556
N1 Cd1 O5 151.10(7) . 2_556
O5 Cd1 O5 72.25(7) 1_556 2_556
O2 Cd1 O1 53.61(7) . .
N2 Cd1 O1 161.97(8) . .
O6 Cd1 O1 76.74(7) 1_556 .
N1 Cd1 O1 113.12(8) . .
O5 Cd1 O1 93.68(7) 1_556 .
O5 Cd1 O1 84.12(8) 2_556 .
O2 Cd1 C33 134.60(8) . 1_556
N2 Cd1 C33 112.55(8) . 1_556
O6 Cd1 C33 27.03(7) 1_556 1_556
N1 Cd1 C33 107.78(8) . 1_556
O5 Cd1 C33 27.50(7) 1_556 1_556
O5 Cd1 C33 96.66(7) 2_556 1_556
O1 Cd1 C33 83.73(7) . 1_556
C1 N1 C11 118.3(3) . .
C1 N1 Cd1 125.8(2) . .
C11 N1 Cd1 115.41(17) . .
C10 N2 C12 118.3(2) . .
C10 N2 Cd1 125.06(19) . .
C12 N2 Cd1 116.53(17) . .
C17 N5 C20 121.5(2) . .
C17 N5 C27 118.7(2) . .
C20 N5 C27 119.8(2) . .
C13 O1 Cd1 90.02(17) . .
C13 O2 Cd1 96.06(16) . .
C26 O4 H4 109.0 . .
C33 O5 Cd1 91.80(16) . 1_554
C33 O5 Cd1 145.78(17) . 2_556
Cd1 O5 Cd1 107.75(7) 1_554 2_556
C33 O6 Cd1 92.94(15) . 1_554
H7B O7 H7A 109.5 . .
H8A O8 H8B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.325(4) .
C1 C2 1.397(5) .
C1 H1 0.9300 .
C2 C3 1.356(6) .
C2 H2 0.9300 .
C3 C4 1.394(5) .
C3 H3 0.9300 .
C4 C11 1.412(4) .
C4 C5 1.429(5) .
C5 C6 1.335(5) .
C5 H5 0.9300 .
C6 C7 1.434(4) .
C6 H6 0.9300 .
C7 C8 1.406(5) .
C7 C12 1.409(4) .
C8 C9 1.361(5) .
C8 H8 0.9300 .
C9 C10 1.390(5) .
C9 H9 0.9300 .
C10 N2 1.325(4) .
C10 H10 0.9300 .
C11 N1 1.349(4) .
C11 C12 1.448(4) .
C12 N2 1.356(3) .
C13 O1 1.243(3) .
C13 O2 1.269(3) .
C13 C14 1.494(4) .
C14 C15 1.388(4) .
C14 C19 1.393(4) .
C15 C16 1.382(4) .
C15 H15 0.9300 .
C16 C17 1.402(4) .
C16 H16 0.9300 .
C17 C18 1.397(4) .
C17 N5 1.415(3) .
C18 C19 1.368(4) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C25 1.394(4) .
C20 C21 1.401(4) .
C20 N5 1.418(3) .
C21 C22 1.378(4) .
C21 H21 0.9300 .
C22 C23 1.393(4) .
C22 H22 0.9300 .
C23 C24 1.389(4) .
C23 C26 1.484(4) .
C24 C25 1.378(4) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 O3 1.204(4) .
C26 O4 1.334(4) .
C27 C32 1.385(4) .
C27 C28 1.389(4) .
C27 N5 1.428(3) .
C28 C29 1.386(4) .
C28 H28 0.9300 .
C29 C30 1.390(4) .
C29 H29 0.9300 .
C30 C31 1.393(4) .
C30 C33 1.494(3) .
C31 C32 1.381(4) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 O6 1.253(3) .
C33 O5 1.272(3) .
C33 Cd1 2.754(2) 1_554
Cd1 O2 2.3400(19) .
Cd1 N2 2.347(2) .
Cd1 O6 2.3887(18) 1_556
Cd1 N1 2.396(2) .
Cd1 O5 2.4024(19) 1_556
Cd1 O5 2.430(2) 2_556
Cd1 O1 2.483(2) .
Cd1 C33 2.754(3) 1_556
O4 H4 0.8020 .
O5 Cd1 2.4024(19) 1_554
O5 Cd1 2.430(2) 2_556
O6 Cd1 2.3887(18) 1_554
O7 H7B 0.8500 .
O7 H7A 0.8500 .
O8 H8A 0.8500 .
O8 H8B 0.8500 .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N1 C1 C2 C3 -0.7(6) . . . .
C1 C2 C3 C4 -0.2(6) . . . .
C2 C3 C4 C11 1.5(6) . . . .
C2 C3 C4 C5 179.9(4) . . . .
C3 C4 C5 C6 -177.8(4) . . . .
C11 C4 C5 C6 0.5(5) . . . .
C4 C5 C6 C7 -0.9(6) . . . .
C5 C6 C7 C8 -179.4(4) . . . .
C5 C6 C7 C12 1.4(5) . . . .
C12 C7 C8 C9 -0.5(5) . . . .
C6 C7 C8 C9 -179.7(4) . . . .
C7 C8 C9 C10 0.5(6) . . . .
C8 C9 C10 N2 0.6(6) . . . .
C3 C4 C11 N1 -2.1(5) . . . .
C5 C4 C11 N1 179.4(3) . . . .
C3 C4 C11 C12 177.7(3) . . . .
C5 C4 C11 C12 -0.7(4) . . . .
C8 C7 C12 N2 -0.6(4) . . . .
C6 C7 C12 N2 178.7(3) . . . .
C8 C7 C12 C11 179.2(3) . . . .
C6 C7 C12 C11 -1.5(4) . . . .
N1 C11 C12 N2 0.8(4) . . . .
C4 C11 C12 N2 -179.0(2) . . . .
N1 C11 C12 C7 -178.9(3) . . . .
C4 C11 C12 C7 1.2(4) . . . .
O1 C13 C14 C15 -2.4(4) . . . .
O2 C13 C14 C15 178.3(2) . . . .
O1 C13 C14 C19 177.0(3) . . . .
O2 C13 C14 C19 -2.3(4) . . . .
C19 C14 C15 C16 2.3(4) . . . .
C13 C14 C15 C16 -178.4(2) . . . .
C14 C15 C16 C17 -2.7(4) . . . .
C15 C16 C17 C18 0.4(4) . . . .
C15 C16 C17 N5 179.2(2) . . . .
C16 C17 C18 C19 2.2(4) . . . .
N5 C17 C18 C19 -176.6(3) . . . .
C17 C18 C19 C14 -2.6(4) . . . .
C15 C14 C19 C18 0.4(4) . . . .
C13 C14 C19 C18 -179.0(3) . . . .
C25 C20 C21 C22 4.2(4) . . . .
N5 C20 C21 C22 -173.9(3) . . . .
C20 C21 C22 C23 -2.3(4) . . . .
C21 C22 C23 C24 -1.8(4) . . . .
C21 C22 C23 C26 174.1(3) . . . .
C22 C23 C24 C25 3.9(4) . . . .
C26 C23 C24 C25 -172.1(3) . . . .
C23 C24 C25 C20 -2.0(5) . . . .
C21 C20 C25 C24 -2.1(4) . . . .
N5 C20 C25 C24 176.0(3) . . . .
C24 C23 C26 O3 -8.5(4) . . . .
C22 C23 C26 O3 175.6(3) . . . .
C24 C23 C26 O4 168.3(3) . . . .
C22 C23 C26 O4 -7.5(4) . . . .
C32 C27 C28 C29 -4.3(4) . . . .
N5 C27 C28 C29 173.2(3) . . . .
C27 C28 C29 C30 1.1(4) . . . .
C28 C29 C30 C31 2.5(4) . . . .
C28 C29 C30 C33 -175.3(3) . . . .
C29 C30 C31 C32 -2.8(4) . . . .
C33 C30 C31 C32 175.0(3) . . . .
C30 C31 C32 C27 -0.5(4) . . . .
C28 C27 C32 C31 4.0(4) . . . .
N5 C27 C32 C31 -173.5(3) . . . .
C29 C30 C33 O6 14.2(4) . . . .
C31 C30 C33 O6 -163.5(3) . . . .
C29 C30 C33 O5 -167.0(3) . . . .
C31 C30 C33 O5 15.2(4) . . . .
C29 C30 C33 Cd1 -64(6) . . . 1_554
C31 C30 C33 Cd1 118(5) . . . 1_554
C2 C1 N1 C11 0.2(5) . . . .
C2 C1 N1 Cd1 -170.9(3) . . . .
C4 C11 N1 C1 1.3(4) . . . .
C12 C11 N1 C1 -178.5(3) . . . .
C4 C11 N1 Cd1 173.3(2) . . . .
C12 C11 N1 Cd1 -6.5(3) . . . .
O2 Cd1 N1 C1 60.1(2) . . . .
N2 Cd1 N1 C1 178.0(3) . . . .
O6 Cd1 N1 C1 -56.9(2) 1_556 . . .
O5 Cd1 N1 C1 -96.7(2) 1_556 . . .
O5 Cd1 N1 C1 139.9(2) 2_556 . . .
O1 Cd1 N1 C1 17.0(3) . . . .
C33 Cd1 N1 C1 -73.7(3) 1_556 . . .
O2 Cd1 N1 C11 -111.20(19) . . . .
N2 Cd1 N1 C11 6.70(18) . . . .
O6 Cd1 N1 C11 131.74(19) 1_556 . . .
O5 Cd1 N1 C11 92.02(19) 1_556 . . .
O5 Cd1 N1 C11 -31.4(3) 2_556 . . .
O1 Cd1 N1 C11 -154.33(18) . . . .
C33 Cd1 N1 C11 114.98(18) 1_556 . . .
C9 C10 N2 C12 -1.6(5) . . . .
C9 C10 N2 Cd1 174.4(3) . . . .
C7 C12 N2 C10 1.6(4) . . . .
C11 C12 N2 C10 -178.2(3) . . . .
C7 C12 N2 Cd1 -174.7(2) . . . .
C11 C12 N2 Cd1 5.5(3) . . . .
O2 Cd1 N2 C10 -112.3(2) . . . .
O6 Cd1 N2 C10 104.8(2) 1_556 . . .
N1 Cd1 N2 C10 177.7(3) . . . .
O5 Cd1 N2 C10 51.8(2) 1_556 . . .
O5 Cd1 N2 C10 -19.7(2) 2_556 . . .
O1 Cd1 N2 C10 -77.4(3) . . . .
C33 Cd1 N2 C10 75.9(2) 1_556 . . .
O2 Cd1 N2 C12 63.7(2) . . . .
O6 Cd1 N2 C12 -79.2(2) 1_556 . . .
N1 Cd1 N2 C12 -6.30(18) . . . .
O5 Cd1 N2 C12 -132.21(18) 1_556 . . .
O5 Cd1 N2 C12 156.30(19) 2_556 . . .
O1 Cd1 N2 C12 98.6(3) . . . .
C33 Cd1 N2 C12 -108.04(19) 1_556 . . .
C18 C17 N5 C20 -152.7(3) . . . .
C16 C17 N5 C20 28.5(4) . . . .
C18 C17 N5 C27 28.1(4) . . . .
C16 C17 N5 C27 -150.7(3) . . . .
C25 C20 N5 C17 -142.1(3) . . . .
C21 C20 N5 C17 36.0(4) . . . .
C25 C20 N5 C27 37.1(4) . . . .
C21 C20 N5 C27 -144.9(3) . . . .
C32 C27 N5 C17 42.9(4) . . . .
C28 C27 N5 C17 -134.7(3) . . . .
C32 C27 N5 C20 -136.3(3) . . . .
C28 C27 N5 C20 46.1(4) . . . .
O2 C13 O1 Cd1 1.1(3) . . . .
C14 C13 O1 Cd1 -178.1(2) . . . .
O2 Cd1 O1 C13 -0.67(16) . . . .
N2 Cd1 O1 C13 -41.9(3) . . . .
O6 Cd1 O1 C13 136.25(19) 1_556 . . .
N1 Cd1 O1 C13 56.09(19) . . . .
O5 Cd1 O1 C13 -171.55(17) 1_556 . . .
O5 Cd1 O1 C13 -99.84(18) 2_556 . . .
C33 Cd1 O1 C13 162.77(18) 1_556 . . .
O1 C13 O2 Cd1 -1.2(3) . . . .
C14 C13 O2 Cd1 178.1(2) . . . .
N2 Cd1 O2 C13 167.95(16) . . . .
O6 Cd1 O2 C13 -46.97(19) 1_556 . . .
N1 Cd1 O2 C13 -127.99(18) . . . .
O5 Cd1 O2 C13 17.2(2) 1_556 . . .
O5 Cd1 O2 C13 80.47(17) 2_556 . . .
O1 Cd1 O2 C13 0.66(16) . . . .
C33 Cd1 O2 C13 -22.8(2) 1_556 . . .
O6 C33 O5 Cd1 -3.6(3) . . . 1_554
C30 C33 O5 Cd1 177.7(2) . . . 1_554
O6 C33 O5 Cd1 -129.6(3) . . . 2_556
C30 C33 O5 Cd1 51.6(4) . . . 2_556
Cd1 C33 O5 Cd1 -126.1(3) 1_554 . . 2_556
O5 C33 O6 Cd1 3.6(3) . . . 1_554
C30 C33 O6 Cd1 -177.7(2) . . . 1_554
