#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/01/4510176.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_4510176
loop_
_publ_author_name
'Liu, Bo'
'Wei, Lei'
'Li, Nan-nan'
'Wu, Wei-Ping'
'Miao, Hui'
'Wang, Yao-Yu'
'Shi, Qi-Zhen'
_publ_section_title
;
 Solvent/Temperature and Dipyridyl Ligands Induced Diverse Coordination
 Polymers Based on 3-(2′,5′-Dicarboxylphenyl)pyridine
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1110
_journal_paper_doi               10.1021/cg401599x
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C36 H22 Cd2 N4 O8'
_chemical_formula_weight         863.38
_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                103.833(3)
_cell_angle_beta                 93.527(3)
_cell_angle_gamma                105.995(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7982(16)
_cell_length_b                   11.695(2)
_cell_length_c                   18.886(3)
_cell_measurement_reflns_used    4501
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.323
_cell_measurement_theta_min      2.513
_cell_volume                     1796.9(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8792
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    1.238
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.7076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
;
_refine_diff_density_max         1.442
_refine_diff_density_min         -2.100
_refine_diff_density_rms         0.363
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6195
_refine_ls_number_restraints     300
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2184
_refine_ls_wR_factor_ref         0.2463
_reflns_number_gt                5094
_reflns_number_total             6195
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401599x_si_002.cif
_cod_data_source_block           6
_cod_original_cell_volume        1796.9(6)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        C36H22Cd2N4O8
_cod_database_code               4510176
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 0.28752(6) 0.89890(4) 0.44554(3) 0.0189(2) Uani 1 1 d U
Cd2 Cd -0.77556(6) 0.26277(5) 0.05086(3) 0.0276(3) Uani 1 1 d U
C20 C 0.4470(10) 1.1208(8) 0.7319(4) 0.0348(18) Uani 1 1 d U
H20 H 0.5442 1.1501 0.7156 0.042 Uiso 1 1 calc R
C19 C 0.4299(11) 1.1579(10) 0.8049(5) 0.047(2) Uani 1 1 d U
H19 H 0.5170 1.2145 0.8369 0.057 Uiso 1 1 calc R
C23 C -0.1280(11) 1.0308(11) 0.7884(6) 0.057(3) Uani 1 1 d U
H23 H -0.1162 1.0853 0.7590 0.069 Uiso 1 1 calc R
C14 C 0.3284(9) 1.0022(7) 0.6016(4) 0.0243(16) Uani 1 1 d U
C15 C 0.3201(9) 1.0410(6) 0.6841(4) 0.0230(15) Uani 1 1 d U
C17 C 0.1578(10) 1.0321(8) 0.7831(4) 0.0332(18) Uani 1 1 d U
C16 C 0.1744(9) 0.9982(7) 0.7095(4) 0.0284(17) Uani 1 1 d U
H16 H 0.0868 0.9458 0.6760 0.034 Uiso 1 1 calc R
C25 C -0.2835(11) 0.9115(11) 0.8582(6) 0.058(3) Uani 1 1 d U
H25 H -0.3799 0.8853 0.8759 0.069 Uiso 1 1 calc R
C18 C 0.2937(10) 1.1167(8) 0.8327(4) 0.0357(19) Uani 1 1 d U
C26 C -0.0273(9) 0.9082(8) 0.8521(5) 0.0338(18) Uani 1 1 d U
H26 H 0.0537 0.8758 0.8633 0.041 Uiso 1 1 calc R
C24 C -0.2751(12) 0.9882(13) 0.8127(7) 0.069(4) Uani 1 1 d U
H24 H -0.3633 1.0110 0.7987 0.083 Uiso 1 1 calc R
C22 C 0.0047(10) 0.9907(8) 0.8086(4) 0.0333(18) Uani 1 1 d U
N4 N 0.3168(8) 0.7102(6) 0.4543(4) 0.0340(16) Uani 1 1 d U
C35 C 0.3848(17) 0.5310(9) 0.4011(7) 0.070(4) Uani 1 1 d U
H35 H 0.4384 0.4934 0.3662 0.084 Uiso 1 1 calc R
C33 C 0.2291(15) 0.5295(9) 0.4956(6) 0.061(3) Uani 1 1 d U
H33 H 0.1740 0.4911 0.5282 0.073 Uiso 1 1 calc R
C34 C 0.2999(11) 0.4637(7) 0.4417(5) 0.038(2) Uani 1 1 d U
C32 C 0.2418(13) 0.6506(9) 0.4997(7) 0.056(3) Uani 1 1 d U
H32 H 0.1955 0.6929 0.5360 0.067 Uiso 1 1 calc R
N3 N 0.2772(8) 1.0893(6) 0.4316(4) 0.0288(14) Uani 1 1 d U
C29 C 0.2898(11) 1.3299(7) 0.4360(5) 0.039(2) Uani 1 1 d U
C27 C 0.3736(12) 1.1529(9) 0.3924(6) 0.046(2) Uani 1 1 d U
H27 H 0.4403 1.1156 0.3654 0.056 Uiso 1 1 calc R
C4 C -0.3762(10) 0.5900(8) 0.2446(5) 0.0370(19) Uani 1 1 d U
H4 H -0.4792 0.5856 0.2550 0.044 Uiso 1 1 calc R
C6 C -0.1987(9) 0.5218(7) 0.1640(4) 0.0313(17) Uani 1 1 d U
C2 C -0.0970(8) 0.6764(7) 0.2810(4) 0.0272(16) Uani 1 1 d U
C7 C -0.0742(9) 0.6032(8) 0.2142(4) 0.0302(17) Uani 1 1 d U
H7 H 0.0294 0.6104 0.2037 0.036 Uiso 1 1 calc R
C9 C -0.1640(9) 0.4473(8) 0.0951(4) 0.0328(18) Uani 1 1 d U
C3 C -0.2485(11) 0.6695(8) 0.2965(5) 0.041(2) Uani 1 1 d U
H3 H -0.2659 0.7167 0.3407 0.049 Uiso 1 1 calc R
O1 O 0.1820(6) 0.7829(6) 0.3185(3) 0.0379(14) Uani 1 1 d U
O2 O 0.0176(7) 0.8037(6) 0.4000(3) 0.0421(15) Uani 1 1 d U
O3 O -0.5027(7) 0.3190(7) 0.0962(4) 0.0563(19) Uani 1 1 d U
C1 C 0.0458(9) 0.7604(7) 0.3369(4) 0.0256(16) Uani 1 1 d U
O4 O -0.6245(8) 0.4598(7) 0.1270(4) 0.064(2) Uani 1 1 d U
C13 C -0.0504(10) 0.3888(8) 0.0997(4) 0.0331(18) Uani 1 1 d U
H13 H -0.0033 0.3938 0.1463 0.040 Uiso 1 1 calc R
C10 C -0.2416(10) 0.4332(9) 0.0245(5) 0.037(2) Uani 1 1 d U
H10 H -0.3231 0.4682 0.0189 0.044 Uiso 1 1 calc R
C5 C -0.3571(9) 0.5169(8) 0.1777(5) 0.0327(18) Uani 1 1 d U
C8 C -0.5066(10) 0.4239(8) 0.1274(6) 0.041(2) Uani 1 1 d U
C12 C -0.0745(11) 0.3144(9) -0.0268(5) 0.045(2) Uani 1 1 d U
H12 H -0.0432 0.2714 -0.0685 0.053 Uiso 1 1 calc R
C11 C -0.1940(10) 0.3667(9) -0.0358(5) 0.042(2) Uani 1 1 d U
H11 H -0.2428 0.3571 -0.0829 0.050 Uiso 1 1 calc R
C28 C 0.3780(13) 1.2688(9) 0.3906(6) 0.051(3) Uani 1 1 d U
H28 H 0.4390 1.3070 0.3594 0.061 Uiso 1 1 calc R
O6 O 0.2086(7) 0.9236(5) 0.5606(3) 0.0355(14) Uani 1 1 d U
O5 O 0.4531(6) 1.0507(6) 0.5782(3) 0.0377(14) Uani 1 1 d U
C21 C 0.2776(13) 1.1629(11) 0.9119(5) 0.053(3) Uani 1 1 d U
N1 N -0.1634(8) 0.8714(8) 0.8791(4) 0.0441(19) Uani 1 1 d U
N2 N -0.0014(8) 0.3225(7) 0.0392(4) 0.0368(16) Uani 1 1 d U
O8 O 0.2592(16) 1.2634(12) 0.9324(5) 0.107(4) Uani 1 1 d U
O7 O 0.2728(18) 1.1020(10) 0.9536(5) 0.133(5) Uani 1 1 d U
C36 C 0.3959(16) 0.6523(10) 0.4089(7) 0.069(3) Uani 1 1 d U
H36 H 0.4614 0.6954 0.3811 0.082 Uiso 1 1 calc R
C30 C 0.1952(11) 1.2632(8) 0.4758(6) 0.047(2) Uani 1 1 d U
H30 H 0.1312 1.2992 0.5055 0.057 Uiso 1 1 calc R
C31 C 0.1926(11) 1.1463(8) 0.4730(6) 0.045(2) Uani 1 1 d U
H31 H 0.1281 1.1046 0.5017 0.054 Uiso 1 1 calc 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'
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
O5 Cd1 O6 125.4(2) 2_676 .
O5 Cd1 N3 88.4(2) 2_676 .
O6 Cd1 N3 96.1(2) . .
O5 Cd1 N4 87.0(2) 2_676 .
O6 Cd1 N4 87.8(2) . .
N3 Cd1 N4 175.2(2) . .
O5 Cd1 O2 148.1(2) 2_676 .
O6 Cd1 O2 86.2(2) . .
N3 Cd1 O2 92.8(2) . .
N4 Cd1 O2 90.4(3) . .
O5 Cd1 O1 93.5(2) 2_676 .
O6 Cd1 O1 139.4(2) . .
N3 Cd1 O1 96.1(2) . .
N4 Cd1 O1 82.7(2) . .
O2 Cd1 O1 54.7(2) . .
N1 Cd2 O8 139.9(4) 2_466 1_444
N1 Cd2 N2 103.6(3) 2_466 1_455
O8 Cd2 N2 90.6(3) 1_444 1_455
N1 Cd2 O3 91.2(3) 2_466 .
O8 Cd2 O3 96.1(4) 1_444 .
N2 Cd2 O3 147.8(3) 1_455 .
N1 Cd2 O4 109.1(3) 2_466 .
O8 Cd2 O4 107.3(4) 1_444 .
N2 Cd2 O4 92.8(2) 1_455 .
O3 Cd2 O4 55.1(2) . .
N1 Cd2 O7 89.9(3) 2_466 1_444
O8 Cd2 O7 51.4(4) 1_444 1_444
N2 Cd2 O7 120.8(4) 1_455 1_444
O3 Cd2 O7 87.0(4) . 1_444
O4 Cd2 O7 136.6(4) . 1_444
N1 Cd2 C21 114.9(3) 2_466 1_444
O8 Cd2 C21 25.9(3) 1_444 1_444
N2 Cd2 C21 107.0(3) 1_455 1_444
O3 Cd2 C21 91.7(3) . 1_444
O4 Cd2 C21 124.7(3) . 1_444
O7 Cd2 C21 25.6(3) 1_444 1_444
C15 C20 C19 118.9(7) . .
C15 C20 H20 120.5 . .
C19 C20 H20 120.5 . .
C18 C19 C20 123.7(9) . .
C18 C19 H19 118.1 . .
C20 C19 H19 118.1 . .
C24 C23 C22 120.3(9) . .
C24 C23 H23 119.9 . .
C22 C23 H23 119.9 . .
O5 C14 O6 123.3(6) . .
O5 C14 C15 118.5(7) . .
O6 C14 C15 118.3(6) . .
C20 C15 C16 119.8(6) . .
C20 C15 C14 121.5(7) . .
C16 C15 C14 118.6(7) . .
C16 C17 C18 117.6(7) . .
C16 C17 C22 121.1(8) . .
C18 C17 C22 121.1(7) . .
C17 C16 C15 121.5(7) . .
C17 C16 H16 119.2 . .
C15 C16 H16 119.2 . .
N1 C25 C24 125.1(8) . .
N1 C25 H25 117.4 . .
C24 C25 H25 117.4 . .
C19 C18 C17 118.3(7) . .
C19 C18 C21 122.2(8) . .
C17 C18 C21 119.3(8) . .
N1 C26 C22 126.0(8) . .
N1 C26 H26 117.0 . .
C22 C26 H26 117.0 . .
C25 C24 C23 117.2(9) . .
C25 C24 H24 121.4 . .
C23 C24 H24 121.4 . .
C26 C22 C23 114.8(7) . .
C26 C22 C17 123.8(7) . .
C23 C22 C17 121.3(7) . .
C36 N4 C32 116.9(8) . .
C36 N4 Cd1 121.0(6) . .
C32 N4 Cd1 121.8(6) . .
C34 C35 C36 122.9(9) . .
C34 C35 H35 118.6 . .
C36 C35 H35 118.6 . .
C32 C33 C34 119.6(9) . .
C32 C33 H33 120.2 . .
C34 C33 H33 120.2 . .
C35 C34 C33 114.7(8) . .
C35 C34 C29 124.0(8) . 1_545
C33 C34 C29 121.1(7) . 1_545
N4 C32 C33 123.2(10) . .
N4 C32 H32 118.4 . .
C33 C32 H32 118.4 . .
C31 N3 C27 117.6(7) . .
C31 N3 Cd1 118.2(5) . .
C27 N3 Cd1 123.3(6) . .
C30 C29 C28 116.2(7) . .
C30 C29 C34 121.9(7) . 1_565
C28 C29 C34 121.9(8) . 1_565
N3 C27 C28 123.0(9) . .
N3 C27 H27 118.5 . .
C28 C27 H27 118.5 . .
C3 C4 C5 123.3(7) . .
C3 C4 H4 118.4 . .
C5 C4 H4 118.4 . .
C7 C6 C5 118.8(7) . .
C7 C6 C9 118.9(7) . .
C5 C6 C9 122.2(7) . .
C3 C2 C7 119.6(7) . .
C3 C2 C1 120.0(7) . .
C7 C2 C1 120.4(7) . .
C6 C7 C2 122.4(7) . .
C6 C7 H7 118.8 . .
C2 C7 H7 118.8 . .
C13 C9 C10 117.8(8) . .
C13 C9 C6 118.5(7) . .
C10 C9 C6 123.7(8) . .
C2 C3 C4 118.4(8) . .
C2 C3 H3 120.8 . .
C4 C3 H3 120.8 . .
C1 O1 Cd1 88.6(5) . .
C1 O2 Cd1 93.2(5) . .
C8 O3 Cd2 89.9(6) . .
O2 C1 O1 123.4(7) . .
O2 C1 C2 116.6(7) . .
O1 C1 C2 120.0(7) . .
C8 O4 Cd2 89.3(6) . .
C9 C13 N2 123.8(7) . .
C9 C13 H13 118.1 . .
N2 C13 H13 118.1 . .
C11 C10 C9 118.5(8) . .
C11 C10 H10 120.8 . .
C9 C10 H10 120.8 . .
C4 C5 C6 117.4(7) . .
C4 C5 C8 118.8(7) . .
C6 C5 C8 123.3(7) . .
O4 C8 O3 125.6(9) . .
O4 C8 C5 114.7(8) . .
O3 C8 C5 119.4(8) . .
N2 C12 C11 123.1(8) . .
N2 C12 H12 118.5 . .
C11 C12 H12 118.5 . .
C12 C11 C10 120.2(8) . .
C12 C11 H11 119.9 . .
C10 C11 H11 119.9 . .
C27 C28 C29 119.0(8) . .
C27 C28 H28 120.5 . .
C29 C28 H28 120.5 . .
C14 O6 Cd1 103.4(4) . .
C14 O5 Cd1 161.5(5) . 2_676
O7 C21 O8 119.1(11) . .
O7 C21 C18 122.4(12) . .
O8 C21 C18 118.4(10) . .
O7 C21 Cd2 63.5(7) . 1_666
O8 C21 Cd2 55.6(6) . 1_666
C18 C21 Cd2 172.9(9) . 1_666
C26 N1 C25 116.5(7) . .
C26 N1 Cd2 128.0(6) . 2_466
C25 N1 Cd2 115.4(5) . 2_466
C12 N2 C13 116.5(7) . .
C12 N2 Cd2 121.5(5) . 1_655
C13 N2 Cd2 121.0(5) . 1_655
C21 O8 Cd2 98.5(8) . 1_666
C21 O7 Cd2 90.9(9) . 1_666
N4 C36 C35 122.2(9) . .
N4 C36 H36 118.9 . .
C35 C36 H36 118.9 . .
C29 C30 C31 121.4(8) . .
C29 C30 H30 119.3 . .
C31 C30 H30 119.3 . .
N3 C31 C30 122.6(8) . .
N3 C31 H31 118.7 . .
C30 C31 H31 118.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O5 2.295(5) 2_676
Cd1 O6 2.299(5) .
Cd1 N3 2.329(6) .
Cd1 N4 2.334(6) .
Cd1 O2 2.335(6) .
Cd1 O1 2.435(6) .
Cd2 N1 2.261(7) 2_466
Cd2 O8 2.279(9) 1_444
Cd2 N2 2.295(7) 1_455
Cd2 O3 2.352(6) .
Cd2 O4 2.374(7) .
Cd2 O7 2.444(11) 1_444
Cd2 C21 2.731(10) 1_444
C20 C15 1.353(11) .
C20 C19 1.372(12) .
C20 H20 0.9300 .
C19 C18 1.351(12) .
C19 H19 0.9300 .
C23 C24 1.401(13) .
C23 C22 1.436(12) .
C23 H23 0.9300 .
C14 O5 1.248(9) .
C14 O6 1.257(10) .
C14 C15 1.527(9) .
C15 C16 1.400(10) .
C17 C16 1.380(11) .
C17 C18 1.433(11) .
C17 C22 1.454(11) .
C16 H16 0.9300 .
C25 N1 1.343(12) .
C25 C24 1.374(15) .
C25 H25 0.9300 .
C18 C21 1.494(12) .
C26 N1 1.332(10) .
C26 C22 1.394(11) .
C26 H26 0.9300 .
C24 H24 0.9300 .
N4 C36 1.317(13) .
N4 C32 1.325(12) .
C35 C34 1.341(13) .
C35 C36 1.366(14) .
C35 H35 0.9300 .
C33 C32 1.373(13) .
C33 C34 1.409(12) .
C33 H33 0.9300 .
C34 C29 1.519(10) 1_545
C32 H32 0.9300 .
N3 C31 1.306(11) .
N3 C27 1.347(10) .
C29 C30 1.367(12) .
C29 C28 1.395(12) .
C29 C34 1.519(10) 1_565
C27 C28 1.354(13) .
C27 H27 0.9300 .
C4 C3 1.393(12) .
C4 C5 1.394(12) .
C4 H4 0.9300 .
C6 C7 1.367(11) .
C6 C5 1.421(11) .
C6 C9 1.485(11) .
C2 C3 1.367(11) .
C2 C7 1.406(11) .
C2 C1 1.522(10) .
C7 H7 0.9300 .
C9 C13 1.367(12) .
C9 C10 1.411(12) .
C3 H3 0.9300 .
O1 C1 1.243(9) .
O2 C1 1.248(10) .
O3 C8 1.238(11) .
O4 C8 1.221(11) .
C13 N2 1.384(10) .
C13 H13 0.9300 .
C10 C11 1.375(13) .
C10 H10 0.9300 .
C5 C8 1.543(12) .
C12 N2 1.337(11) .
C12 C11 1.375(13) .
C12 H12 0.9300 .
C11 H11 0.9300 .
C28 H28 0.9300 .
O5 Cd1 2.295(5) 2_676
C21 O7 1.178(14) .
C21 O8 1.205(15) .
C21 Cd2 2.731(10) 1_666
N1 Cd2 2.261(7) 2_466
N2 Cd2 2.295(7) 1_655
O8 Cd2 2.279(9) 1_666
O7 Cd2 2.444(11) 1_666
C36 H36 0.9300 .
C30 C31 1.350(12) .
C30 H30 0.9300 .
C31 H31 0.9300 .
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
C15 C20 C19 C18 1.8(16) . .
C19 C20 C15 C16 0.3(13) . .
C19 C20 C15 C14 176.3(8) . .
O5 C14 C15 C20 -3.6(11) . .
O6 C14 C15 C20 177.0(7) . .
O5 C14 C15 C16 172.4(7) . .
O6 C14 C15 C16 -7.0(10) . .
C18 C17 C16 C15 2.4(12) . .
C22 C17 C16 C15 177.8(7) . .
C20 C15 C16 C17 -2.4(12) . .
C14 C15 C16 C17 -178.5(7) . .
C20 C19 C18 C17 -1.7(16) . .
C20 C19 C18 C21 -177.5(10) . .
C16 C17 C18 C19 -0.3(13) . .
C22 C17 C18 C19 -175.8(9) . .
C16 C17 C18 C21 175.5(9) . .
C22 C17 C18 C21 0.1(14) . .
N1 C25 C24 C23 -2(2) . .
C22 C23 C24 C25 2(2) . .
N1 C26 C22 C23 -4.4(14) . .
N1 C26 C22 C17 177.2(9) . .
C24 C23 C22 C26 0.6(16) . .
C24 C23 C22 C17 179.0(11) . .
C16 C17 C22 C26 112.1(10) . .
C18 C17 C22 C26 -72.6(12) . .
C16 C17 C22 C23 -66.2(12) . .
C18 C17 C22 C23 109.1(11) . .
O5 Cd1 N4 C36 -39.7(9) 2_676 .
O6 Cd1 N4 C36 -165.3(9) . .
N3 Cd1 N4 C36 -22(3) . .
O2 Cd1 N4 C36 108.5(9) . .
O1 Cd1 N4 C36 54.2(9) . .
O5 Cd1 N4 C32 147.4(8) 2_676 .
O6 Cd1 N4 C32 21.8(8) . .
N3 Cd1 N4 C32 165(3) . .
O2 Cd1 N4 C32 -64.4(8) . .
O1 Cd1 N4 C32 -118.7(8) . .
C36 C35 C34 C33 -3(2) . .
C36 C35 C34 C29 -178.0(13) . 1_545
C32 C33 C34 C35 4.2(19) . .
C32 C33 C34 C29 179.4(11) . 1_545
C36 N4 C32 C33 -7.2(18) . .
Cd1 N4 C32 C33 166.0(10) . .
C34 C33 C32 N4 1(2) . .
O5 Cd1 N3 C31 -145.0(7) 2_676 .
O6 Cd1 N3 C31 -19.5(7) . .
N4 Cd1 N3 C31 -163(3) . .
O2 Cd1 N3 C31 67.0(7) . .
O1 Cd1 N3 C31 121.7(7) . .
O5 Cd1 N3 C27 23.6(7) 2_676 .
O6 Cd1 N3 C27 149.1(7) . .
N4 Cd1 N3 C27 6(3) . .
O2 Cd1 N3 C27 -124.5(7) . .
O1 Cd1 N3 C27 -69.7(7) . .
C31 N3 C27 C28 -4.6(15) . .
Cd1 N3 C27 C28 -173.2(9) . .
C5 C6 C7 C2 4.3(12) . .
C9 C6 C7 C2 -179.5(8) . .
C3 C2 C7 C6 -1.8(13) . .
C1 C2 C7 C6 176.6(7) . .
C7 C6 C9 C13 47.4(11) . .
C5 C6 C9 C13 -136.5(8) . .
C7 C6 C9 C10 -132.5(9) . .
C5 C6 C9 C10 43.6(12) . .
C7 C2 C3 C4 -0.6(13) . .
C1 C2 C3 C4 -178.9(8) . .
C5 C4 C3 C2 0.2(15) . .
O5 Cd1 O1 C1 179.9(5) 2_676 .
O6 Cd1 O1 C1 15.6(6) . .
N3 Cd1 O1 C1 -91.3(5) . .
N4 Cd1 O1 C1 93.4(5) . .
O2 Cd1 O1 C1 -2.2(4) . .
O5 Cd1 O2 C1 6.3(8) 2_676 .
O6 Cd1 O2 C1 -166.3(5) . .
N3 Cd1 O2 C1 97.8(5) . .
N4 Cd1 O2 C1 -78.5(5) . .
O1 Cd1 O2 C1 2.2(4) . .
N1 Cd2 O3 C8 -113.2(6) 2_466 .
O8 Cd2 O3 C8 106.2(7) 1_444 .
N2 Cd2 O3 C8 5.2(9) 1_455 .
O4 Cd2 O3 C8 -0.6(6) . .
O7 Cd2 O3 C8 156.9(6) 1_444 .
C21 Cd2 O3 C8 131.8(6) 1_444 .
Cd1 O2 C1 O1 -4.3(8) . .
Cd1 O2 C1 C2 175.8(5) . .
Cd1 O1 C1 O2 4.1(8) . .
Cd1 O1 C1 C2 -176.0(6) . .
C3 C2 C1 O2 12.0(11) . .
C7 C2 C1 O2 -166.4(8) . .
C3 C2 C1 O1 -167.9(8) . .
C7 C2 C1 O1 13.7(11) . .
N1 Cd2 O4 C8 78.1(7) 2_466 .
O8 Cd2 O4 C8 -84.8(7) 1_444 .
N2 Cd2 O4 C8 -176.4(6) 1_455 .
O3 Cd2 O4 C8 0.6(6) . .
O7 Cd2 O4 C8 -33.2(9) 1_444 .
C21 Cd2 O4 C8 -63.4(8) 1_444 .
C10 C9 C13 N2 3.6(12) . .
C6 C9 C13 N2 -176.3(7) . .
C13 C9 C10 C11 -3.0(12) . .
C6 C9 C10 C11 176.9(8) . .
C3 C4 C5 C6 2.3(14) . .
C3 C4 C5 C8 174.6(9) . .
C7 C6 C5 C4 -4.4(12) . .
C9 C6 C5 C4 179.5(8) . .
C7 C6 C5 C8 -176.4(8) . .
C9 C6 C5 C8 7.5(13) . .
Cd2 O4 C8 O3 -1.1(11) . .
Cd2 O4 C8 C5 -175.1(7) . .
Cd2 O3 C8 O4 1.1(11) . .
Cd2 O3 C8 C5 174.9(8) . .
C4 C5 C8 O4 36.8(13) . .
C6 C5 C8 O4 -151.3(9) . .
C4 C5 C8 O3 -137.6(10) . .
C6 C5 C8 O3 34.3(13) . .
N2 C12 C11 C10 1.3(15) . .
C9 C10 C11 C12 0.7(13) . .
N3 C27 C28 C29 5.8(18) . .
C30 C29 C28 C27 -4.5(16) . .
C34 C29 C28 C27 174.7(10) 1_565 .
O5 C14 O6 Cd1 1.4(9) . .
C15 C14 O6 Cd1 -179.2(5) . .
O5 Cd1 O6 C14 20.1(6) 2_676 .
N3 Cd1 O6 C14 -72.3(5) . .
N4 Cd1 O6 C14 104.8(5) . .
O2 Cd1 O6 C14 -164.7(5) . .
O1 Cd1 O6 C14 -179.2(4) . .
O6 C14 O5 Cd1 -109.9(17) . 2_676
C15 C14 O5 Cd1 70.7(19) . 2_676
C19 C18 C21 O7 -108.1(15) . .
C17 C18 C21 O7 76.2(16) . .
C19 C18 C21 O8 76.5(16) . .
C17 C18 C21 O8 -99.3(13) . .
C19 C18 C21 Cd2 107(6) . 1_666
C17 C18 C21 Cd2 -68(6) . 1_666
C22 C26 N1 C25 4.7(15) . .
C22 C26 N1 Cd2 179.5(7) . 2_466
C24 C25 N1 C26 -1.2(19) . .
C24 C25 N1 Cd2 -176.7(11) . 2_466
C11 C12 N2 C13 -0.9(13) . .
C11 C12 N2 Cd2 -169.4(7) . 1_655
C9 C13 N2 C12 -1.7(12) . .
C9 C13 N2 Cd2 166.9(6) . 1_655
O7 C21 O8 Cd2 0.0(16) . 1_666
C18 C21 O8 Cd2 175.6(8) . 1_666
O8 C21 O7 Cd2 0.0(14) . 1_666
C18 C21 O7 Cd2 -175.4(9) . 1_666
C32 N4 C36 C35 8.6(19) . .
Cd1 N4 C36 C35 -164.6(11) . .
C34 C35 C36 N4 -4(2) . .
C28 C29 C30 C31 2.3(16) . .
C34 C29 C30 C31 -176.8(10) 1_565 .
C27 N3 C31 C30 2.1(15) . .
Cd1 N3 C31 C30 171.4(8) . .
C29 C30 C31 N3 -1.2(17) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.500 0.000 0.000 310 82 ' '
