#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:05:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180489 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/58/7215894.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_7215894
loop_
_publ_author_name
'He, Yuan-Chun'
'Guo, Jiao'
'Zhang, Hong-Mei'
'Ma, Jian-Fang'
'Liu, Ying-Ying'
_publ_section_title
;
 Tuning the void volume in a series of isomorphic porous metal--organic
 frameworks by varying the solvent size and length of organic ligands
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              5450
_journal_paper_doi               10.1039/c4ce00347k
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C44 H52 Cd3 N14 O12'
_chemical_formula_sum            'C44 H52 Cd3 N14 O12'
_chemical_formula_weight         1306.20
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.953(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.6280(4)
_cell_length_b                   21.3370(7)
_cell_length_c                   13.2080(4)
_cell_measurement_reflns_used    6684
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1759
_cell_measurement_theta_min      2.8450
_cell_volume                     2711.78(17)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.835
_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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11522
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.24
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    1.235
_exptl_absorpt_correction_T_max  0.7729
_exptl_absorpt_correction_T_min  0.7237
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         6158
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0356
_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)+(0.0331P)²+2.3834P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                5351
_reflns_number_total             6158
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c4ce00347k2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7215893--7215898.cif.'
_cod_original_sg_symbol_H-M      'p 21/c'
_cod_database_code               7215894
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.5000 0.0000 0.5000 0.02429(8) Uani 1 2 d S
Cd2 Cd 0.40554(2) -0.091594(10) 0.725774(16) 0.02586(8) Uani 1 1 d .
C1 C 0.4751(5) -0.26705(18) 0.2905(3) 0.0584(12) Uani 1 1 d .
H1 H 0.5156 -0.2684 0.2276 0.070 Uiso 1 1 calc R
C2 C 0.4804(5) -0.21177(17) 0.3449(3) 0.0571(12) Uani 1 1 d .
H2 H 0.5247 -0.1768 0.3190 0.069 Uiso 1 1 calc R
C3 C 0.4197(3) -0.20877(14) 0.4377(2) 0.0326(7) Uani 1 1 d .
C4 C 0.3582(4) -0.26197(15) 0.4721(2) 0.0373(8) Uani 1 1 d .
H4 H 0.3178 -0.2620 0.5351 0.045 Uiso 1 1 calc R
C5 C 0.3557(4) -0.31538(15) 0.4142(2) 0.0373(8) Uani 1 1 d .
H5 H 0.3114 -0.3508 0.4384 0.045 Uiso 1 1 calc R
C6 C 0.4200(4) -0.14902(14) 0.4992(2) 0.0337(7) Uani 1 1 d .
C7 C 1.0988(4) -0.08221(19) 0.6190(3) 0.0453(9) Uani 1 1 d .
H7 H 1.1572 -0.0783 0.5648 0.054 Uiso 1 1 calc R
C8 C 0.9585(4) -0.07405(19) 0.6015(3) 0.0429(8) Uani 1 1 d .
H8 H 0.9239 -0.0635 0.5372 0.051 Uiso 1 1 calc R
C9 C 0.8700(3) -0.08153(16) 0.6799(3) 0.0336(7) Uani 1 1 d .
C10 C 0.9281(4) -0.0971(2) 0.7728(3) 0.0465(9) Uani 1 1 d .
H10 H 0.8716 -0.1037 0.8275 0.056 Uiso 1 1 calc R
C11 C 1.0698(4) -0.1030(2) 0.7849(3) 0.0466(9) Uani 1 1 d .
H11 H 1.1071 -0.1126 0.8488 0.056 Uiso 1 1 calc R
C12 C 0.7161(3) -0.07090(17) 0.6640(3) 0.0365(7) Uani 1 1 d .
C13 C 0.3601(5) 0.0147(2) 0.9009(3) 0.0520(10) Uani 1 1 d .
C15 C 0.2742(11) 0.1067(3) 0.9795(6) 0.136(3) Uani 1 1 d .
C16 C 0.3790(8) 0.1244(2) 0.9074(6) 0.103(2) Uani 1 1 d .
C18 C -0.0844(12) 0.1441(7) 0.7490(12) 0.284(17) Uani 1 1 d D
C19 C -0.0299(16) 0.1899(9) 0.6940(12) 0.228(9) Uani 1 1 d D
H19A H -0.0992 0.2060 0.6458 0.274 Uiso 1 1 calc R
H19B H 0.0477 0.1740 0.6568 0.274 Uiso 1 1 calc R
C20 C 0.015(4) 0.2379(8) 0.7606(14) 0.60(4) Uani 1 1 d D
H20A H -0.0291 0.2769 0.7404 0.722 Uiso 1 1 calc R
H20B H 0.1150 0.2433 0.7553 0.722 Uiso 1 1 calc R
C21 C -0.0153(16) 0.2246(9) 0.8643(13) 0.288(12) Uani 1 1 d D
H21A H -0.0781 0.2553 0.8917 0.346 Uiso 1 1 calc R
H21B H 0.0684 0.2221 0.9072 0.346 Uiso 1 1 calc R
C22 C -0.1120(10) 0.1361(4) 0.9380(7) 0.151(5) Uani 1 1 d .
H22A H -0.0971 0.1662 0.9913 0.226 Uiso 1 1 calc R
H22B H -0.0525 0.1005 0.9501 0.226 Uiso 1 1 calc R
H22C H -0.2073 0.1227 0.9364 0.226 Uiso 1 1 calc R
N1 N 0.4144(3) -0.31826(12) 0.3245(2) 0.0360(6) Uani 1 1 d .
N2 N 1.1553(3) -0.09547(14) 0.7100(2) 0.0378(7) Uani 1 1 d .
N3 N 0.3774(3) 0.00025(12) 0.6419(2) 0.0364(6) Uani 1 1 d .
N4 N 0.2989(3) 0.04101(15) 0.6587(2) 0.0444(7) Uani 1 1 d .
N5 N 0.2234(5) 0.0806(2) 0.6754(4) 0.0953(16) Uani 1 1 d .
N7 N -0.0833(11) 0.1618(8) 0.8506(12) 0.266(11) Uani 1 1 d D
O1 O 0.4303(3) -0.09926(10) 0.4515(2) 0.0533(7) Uani 1 1 d .
O2 O 0.4058(3) -0.15589(11) 0.59144(18) 0.0481(7) Uani 1 1 d .
O3 O 0.6801(3) -0.04638(16) 0.5830(2) 0.0610(8) Uani 1 1 d .
O4 O 0.6402(2) -0.08763(13) 0.7339(2) 0.0485(6) Uani 1 1 d .
O5 O 0.3766(3) -0.04050(12) 0.87974(19) 0.0528(7) Uani 1 1 d .
O6 O -0.1235(13) 0.0924(10) 0.7363(14) 0.352(9) Uani 1 1 d .
NC1 C 0.2469(9) 0.0391(3) 0.9540(4) 0.112(2) Uani 0.67 1 d P
NC2 N 0.4451(7) 0.0636(2) 0.8818(4) 0.0877(16) Uani 0.67 1 d P
NC1' N 0.2469(9) 0.0391(3) 0.9540(4) 0.112(2) Uani 0.33 1 d P
NC2' C 0.4451(7) 0.0636(2) 0.8818(4) 0.0877(16) Uani 0.33 1 d P
C17 C 0.5619(9) 0.0593(5) 0.8409(8) 0.091(3) Uani 0.67 1 d P
C17' C 0.1752(19) 0.0099(7) 1.0077(13) 0.075(5) Uani 0.33 1 d P
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
N3 Cd1 N3 180.0 3_656 .
N3 Cd1 O3 89.27(10) 3_656 .
N3 Cd1 O3 90.73(10) . .
N3 Cd1 O3 90.73(10) 3_656 3_656
N3 Cd1 O3 89.27(10) . 3_656
O3 Cd1 O3 180.00(13) . 3_656
N3 Cd1 O1 85.54(10) 3_656 .
N3 Cd1 O1 94.46(10) . .
O3 Cd1 O1 86.76(12) . .
O3 Cd1 O1 93.24(12) 3_656 .
N3 Cd1 O1 94.46(10) 3_656 3_656
N3 Cd1 O1 85.54(10) . 3_656
O3 Cd1 O1 93.24(12) . 3_656
O3 Cd1 O1 86.76(12) 3_656 3_656
O1 Cd1 O1 180.00(13) . 3_656
O2 Cd2 O4 91.86(10) . .
O2 Cd2 N3 98.38(9) . .
O4 Cd2 N3 95.39(10) . .
O2 Cd2 N1 86.36(9) . 4_556
O4 Cd2 N1 89.24(10) . 4_556
N3 Cd2 N1 173.25(10) . 4_556
O2 Cd2 O5 168.23(9) . .
O4 Cd2 O5 95.17(11) . .
N3 Cd2 O5 90.36(9) . .
N1 Cd2 O5 84.31(9) 4_556 .
O2 Cd2 N2 86.49(10) . 1_455
O4 Cd2 N2 177.78(9) . 1_455
N3 Cd2 N2 83.38(10) . 1_455
N1 Cd2 N2 92.15(10) 4_556 1_455
O5 Cd2 N2 86.70(11) . 1_455
N1 C1 C2 122.5(3) . .
N1 C1 H1 118.7 . .
C2 C1 H1 118.7 . .
C3 C2 C1 119.5(3) . .
C3 C2 H2 120.2 . .
C1 C2 H2 120.2 . .
C4 C3 C2 117.4(3) . .
C4 C3 C6 121.0(3) . .
C2 C3 C6 121.7(3) . .
C3 C4 C5 120.3(3) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
N1 C5 C4 122.3(3) . .
N1 C5 H5 118.9 . .
C4 C5 H5 118.9 . .
O2 C6 O1 127.9(3) . .
O2 C6 C3 115.5(3) . .
O1 C6 C3 116.5(3) . .
N2 C7 C8 123.2(3) . .
N2 C7 H7 118.4 . .
C8 C7 H7 118.4 . .
C9 C8 C7 119.4(3) . .
C9 C8 H8 120.3 . .
C7 C8 H8 120.3 . .
C8 C9 C10 117.3(3) . .
C8 C9 C12 120.7(3) . .
C10 C9 C12 122.0(3) . .
C9 C10 C11 119.9(3) . .
C9 C10 H10 120.1 . .
C11 C10 H10 120.1 . .
N2 C11 C10 123.0(3) . .
N2 C11 H11 118.5 . .
C10 C11 H11 118.5 . .
O3 C12 O4 127.6(3) . .
O3 C12 C9 115.6(3) . .
O4 C12 C9 116.8(3) . .
O5 C13 NC2 128.0(5) . .
O5 C13 NC1 125.1(5) . .
NC2 C13 NC1 106.8(5) . .
C16 C15 NC1 102.8(5) . .
C15 C16 NC2 103.4(5) . .
O6 C18 C19 137.6(19) . .
O6 C18 N7 112.6(15) . .
C19 C18 N7 109.6(16) . .
C18 C19 C20 108.2(14) . .
C18 C19 H19A 110.1 . .
C20 C19 H19A 110.1 . .
C18 C19 H19B 110.1 . .
C20 C19 H19B 110.1 . .
H19A C19 H19B 108.4 . .
C19 C20 C21 112.4(16) . .
C19 C20 H20A 109.1 . .
C21 C20 H20A 109.1 . .
C19 C20 H20B 109.1 . .
C21 C20 H20B 109.1 . .
H20A C20 H20B 107.9 . .
C20 C21 N7 99.5(17) . .
C20 C21 H21A 111.9 . .
N7 C21 H21A 111.9 . .
C20 C21 H21B 111.9 . .
N7 C21 H21B 111.9 . .
H21A C21 H21B 109.6 . .
N7 C22 H22A 109.5 . .
N7 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N7 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C1 N1 C5 118.0(3) . .
C1 N1 Cd2 120.1(2) . 4
C5 N1 Cd2 121.9(2) . 4
C11 N2 C7 117.2(3) . .
C11 N2 Cd2 125.9(2) . 1_655
C7 N2 Cd2 116.5(2) . 1_655
N4 N3 Cd1 121.1(2) . .
N4 N3 Cd2 127.9(2) . .
Cd1 N3 Cd2 110.39(11) . .
N5 N4 N3 179.6(5) . .
C22 N7 C18 137.4(16) . .
C22 N7 C21 111.8(11) . .
C18 N7 C21 110.3(17) . .
C6 O1 Cd1 132.2(2) . .
C6 O2 Cd2 135.1(2) . .
C12 O3 Cd1 143.2(2) . .
C12 O4 Cd2 125.8(2) . .
C13 O5 Cd2 132.1(2) . .
C17' NC1 C13 125.3(8) . .
C17' NC1 C15 118.2(9) . .
C13 NC1 C15 109.4(7) . .
C17 NC2 C13 125.1(6) . .
C17 NC2 C16 123.4(7) . .
C13 NC2 C16 111.3(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N3 2.249(3) 3_656
Cd1 N3 2.249(3) .
Cd1 O3 2.249(3) .
Cd1 O3 2.249(2) 3_656
Cd1 O1 2.306(2) .
Cd1 O1 2.306(2) 3_656
Cd2 O2 2.243(2) .
Cd2 O4 2.260(2) .
Cd2 N3 2.263(3) .
Cd2 N1 2.324(3) 4_556
Cd2 O5 2.333(2) .
Cd2 N2 2.413(3) 1_455
C1 N1 1.325(5) .
C1 C2 1.381(5) .
C1 H1 0.9300 .
C2 C3 1.378(5) .
C2 H2 0.9300 .
C3 C4 1.366(4) .
C3 C6 1.512(4) .
C4 C5 1.372(4) .
C4 H4 0.9300 .
C5 N1 1.331(4) .
C5 H5 0.9300 .
C6 O2 1.239(4) .
C6 O1 1.241(4) .
C7 N2 1.332(4) .
C7 C8 1.374(5) .
C7 H7 0.9300 .
C8 C9 1.372(5) .
C8 H8 0.9300 .
C9 C10 1.372(5) .
C9 C12 1.507(5) .
C10 C11 1.374(5) .
C10 H10 0.9300 .
C11 N2 1.317(4) .
C11 H11 0.9300 .
C12 O3 1.230(4) .
C12 O4 1.249(4) .
C13 O5 1.222(5) .
C13 NC2 1.354(7) .
C13 NC1 1.416(8) .
C15 C16 1.460(11) .
C15 NC1 1.503(9) .
C16 NC2 1.490(7) .
C18 O6 1.175(18) .
C18 C19 1.335(9) .
C18 N7 1.394(10) .
C19 C20 1.41(3) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.440(10) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 N7 1.50(2) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 N7 1.32(2) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
N1 Cd2 2.324(3) 4
N2 Cd2 2.413(3) 1_655
N3 N4 1.178(4) .
N4 N5 1.141(5) .
NC1 C17' 1.183(15) .
NC2 C17 1.268(9) .
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 C3 -0.6(8) . .
C1 C2 C3 C4 1.0(6) . .
C1 C2 C3 C6 -178.7(4) . .
C2 C3 C4 C5 -1.4(6) . .
C6 C3 C4 C5 178.3(3) . .
C3 C4 C5 N1 1.4(6) . .
C4 C3 C6 O2 23.2(5) . .
C2 C3 C6 O2 -157.1(4) . .
C4 C3 C6 O1 -154.8(4) . .
C2 C3 C6 O1 24.9(5) . .
N2 C7 C8 C9 -2.0(6) . .
C7 C8 C9 C10 -0.1(6) . .
C7 C8 C9 C12 178.0(4) . .
C8 C9 C10 C11 1.7(6) . .
C12 C9 C10 C11 -176.4(4) . .
C9 C10 C11 N2 -1.4(7) . .
C8 C9 C12 O3 -10.7(5) . .
C10 C9 C12 O3 167.4(4) . .
C8 C9 C12 O4 169.5(3) . .
C10 C9 C12 O4 -12.4(5) . .
NC1 C15 C16 NC2 -24.0(8) . .
O6 C18 C19 C20 -170(2) . .
N7 C18 C19 C20 3(2) . .
C18 C19 C20 C21 -2(3) . .
C19 C20 C21 N7 1(3) . .
C2 C1 N1 C5 0.6(7) . .
C2 C1 N1 Cd2 178.4(4) . 4
C4 C5 N1 C1 -1.0(6) . .
C4 C5 N1 Cd2 -178.8(3) . 4
C10 C11 N2 C7 -0.6(6) . .
C10 C11 N2 Cd2 171.8(3) . 1_655
C8 C7 N2 C11 2.3(6) . .
C8 C7 N2 Cd2 -170.8(3) . 1_655
N3 Cd1 N3 N4 35(100) 3_656 .
O3 Cd1 N3 N4 146.7(3) . .
O3 Cd1 N3 N4 -33.3(3) 3_656 .
O1 Cd1 N3 N4 -126.5(3) . .
O1 Cd1 N3 N4 53.5(3) 3_656 .
N3 Cd1 N3 Cd2 -153(100) 3_656 .
O3 Cd1 N3 Cd2 -41.52(15) . .
O3 Cd1 N3 Cd2 138.48(15) 3_656 .
O1 Cd1 N3 Cd2 45.28(14) . .
O1 Cd1 N3 Cd2 -134.72(14) 3_656 .
O2 Cd2 N3 N4 132.7(3) . .
O4 Cd2 N3 N4 -134.6(3) . .
N1 Cd2 N3 N4 -1.6(11) 4_556 .
O5 Cd2 N3 N4 -39.4(3) . .
N2 Cd2 N3 N4 47.2(3) 1_455 .
O2 Cd2 N3 Cd1 -38.44(15) . .
O4 Cd2 N3 Cd1 54.24(14) . .
N1 Cd2 N3 Cd1 -172.7(8) 4_556 .
O5 Cd2 N3 Cd1 149.46(14) . .
N2 Cd2 N3 Cd1 -123.90(14) 1_455 .
Cd1 N3 N4 N5 -104(88) . .
Cd2 N3 N4 N5 86(88) . .
O6 C18 N7 C22 1(2) . .
C19 C18 N7 C22 -173.8(14) . .
O6 C18 N7 C21 172.5(13) . .
C19 C18 N7 C21 -2.8(15) . .
C20 C21 N7 C22 174.6(17) . .
C20 C21 N7 C18 1(2) . .
O2 C6 O1 Cd1 23.2(6) . .
C3 C6 O1 Cd1 -159.1(2) . .
N3 Cd1 O1 C6 135.6(4) 3_656 .
N3 Cd1 O1 C6 -44.4(4) . .
O3 Cd1 O1 C6 46.1(4) . .
O3 Cd1 O1 C6 -133.9(4) 3_656 .
O1 Cd1 O1 C6 -59(100) 3_656 .
O1 C6 O2 Cd2 -5.4(6) . .
C3 C6 O2 Cd2 176.9(2) . .
O4 Cd2 O2 C6 -79.9(4) . .
N3 Cd2 O2 C6 15.8(4) . .
N1 Cd2 O2 C6 -169.0(4) 4_556 .
O5 Cd2 O2 C6 153.4(4) . .
N2 Cd2 O2 C6 98.6(4) 1_455 .
O4 C12 O3 Cd1 12.7(8) . .
C9 C12 O3 Cd1 -167.1(3) . .
N3 Cd1 O3 C12 -172.4(5) 3_656 .
N3 Cd1 O3 C12 7.6(5) . .
O3 Cd1 O3 C12 61(100) 3_656 .
O1 Cd1 O3 C12 -86.8(5) . .
O1 Cd1 O3 C12 93.2(5) 3_656 .
O3 C12 O4 Cd2 9.7(6) . .
C9 C12 O4 Cd2 -170.5(2) . .
O2 Cd2 O4 C12 56.7(3) . .
N3 Cd2 O4 C12 -41.9(3) . .
N1 Cd2 O4 C12 143.0(3) 4_556 .
O5 Cd2 O4 C12 -132.8(3) . .
N2 Cd2 O4 C12 14(3) 1_455 .
NC2 C13 O5 Cd2 -58.5(6) . .
NC1 C13 O5 Cd2 123.5(4) . .
O2 Cd2 O5 C13 -141.3(5) . .
O4 Cd2 O5 C13 92.3(4) . .
N3 Cd2 O5 C13 -3.1(4) . .
N1 Cd2 O5 C13 -179.0(4) 4_556 .
N2 Cd2 O5 C13 -86.5(4) 1_455 .
O5 C13 NC1 C17' 21.6(15) . .
NC2 C13 NC1 C17' -156.7(13) . .
O5 C13 NC1 C15 171.3(5) . .
NC2 C13 NC1 C15 -7.1(6) . .
C16 C15 NC1 C17' 172.4(13) . .
C16 C15 NC1 C13 20.3(8) . .
O5 C13 NC2 C17 -2.8(10) . .
NC1 C13 NC2 C17 175.4(7) . .
O5 C13 NC2 C16 172.5(4) . .
NC1 C13 NC2 C16 -9.3(6) . .
C15 C16 NC2 C17 -162.6(8) . .
C15 C16 NC2 C13 22.0(7) . .
