#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:01:27 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179609 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/73/4507358.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_4507358
loop_
_publ_author_name
'Sun, Di'
'Han, Lu-Lu'
'Yuan, Shuai'
'Deng, Yong-Kai'
'Xu, Meng-Zhen'
'Sun, Dao-Feng'
_publ_section_title
;
 Four New Cd(II) Coordination Polymers with Mixed Multidentate N-Donors
 and Biphenyl-Based Polycarboxylate Ligands: Syntheses, Structures, and
 Photoluminescent Properties
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              377
_journal_paper_doi               10.1021/cg301573c
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C31 H20 Cd N6 O4'
_chemical_formula_weight         652.94
_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                111.2940(10)
_cell_angle_beta                 112.1980(10)
_cell_angle_gamma                99.4550(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4459(8)
_cell_length_b                   12.1007(10)
_cell_length_c                   12.5575(10)
_cell_measurement_temperature    298(2)
_cell_volume                     1282.99(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker-APEX-II CCD area detector'
_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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6064
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_T_max  0.9313
_exptl_absorpt_correction_T_min  0.8994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
The SQUEEZE/PLATON procedure yielded total void volume and electron 
count of 106Å³ and 36 e, respectively. For Z = 2 this gives
18 electrons per formula. This number equals 2 molecules of solvent water. 
The fraction of solvent has been treated as a diffuse contribution 
to the overall scattering without specific atom positions.
;
_refine_diff_density_max         1.217
_refine_diff_density_min         -1.378
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4362
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0563
_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)+(0.1167P)²+1.1728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.1847
_reflns_number_gt                3834
_reflns_number_total             4362
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301573c_si_002.cif
_cod_data_source_block           p
_cod_original_cell_volume        1282.98(18)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4507358
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 1.37486(4) 0.80238(4) 0.38444(4) 0.0326(2) Uani 1 1 d .
C1 C 1.4935(6) 0.9487(6) 0.2435(6) 0.0358(13) Uani 1 1 d .
H1 H 1.5817 0.9883 0.3210 0.043 Uiso 1 1 calc R
C2 C 1.4864(8) 0.9750(7) 0.1473(8) 0.0487(17) Uani 1 1 d .
H2 H 1.5678 1.0342 0.1611 0.058 Uiso 1 1 calc R
C3 C 1.2573(7) 0.8404(7) 0.0247(7) 0.0437(15) Uani 1 1 d .
H3 H 1.1711 0.7977 -0.0546 0.052 Uiso 1 1 calc R
C4 C 1.2630(7) 0.8184(6) 0.1228(6) 0.0350(13) Uani 1 1 d .
C5 C 1.1400(6) 0.7358(5) 0.1106(6) 0.0331(12) Uani 1 1 d .
C6 C 1.0144(7) 0.6223(5) 0.1500(6) 0.0335(13) Uani 1 1 d .
C7 C 0.9595(7) 0.5501(5) 0.2011(6) 0.0348(13) Uani 1 1 d .
C8 C 1.0454(7) 0.4984(6) 0.2647(6) 0.0367(13) Uani 1 1 d .
H8 H 1.1403 0.5094 0.2749 0.044 Uiso 1 1 calc R
C9 C 0.9919(7) 0.4312(6) 0.3126(6) 0.0376(13) Uani 1 1 d .
H9 H 1.0502 0.3943 0.3545 0.045 Uiso 1 1 calc R
C10 C 0.8557(7) 0.4156(6) 0.3017(6) 0.0366(13) Uani 1 1 d .
C11 C 0.7727(8) 0.4661(7) 0.2368(7) 0.0471(16) Uani 1 1 d .
H11 H 0.6780 0.4554 0.2269 0.057 Uiso 1 1 calc R
C12 C 0.8232(7) 0.5324(6) 0.1853(6) 0.0382(13) Uani 1 1 d .
H12 H 0.7628 0.5652 0.1391 0.046 Uiso 1 1 calc R
C13 C 0.6542(9) 0.3296(8) 0.4590(9) 0.060(2) Uani 1 1 d .
H13 H 0.5846 0.3523 0.4828 0.071 Uiso 1 1 calc R
C14 C 0.6920(9) 0.3766(9) 0.3888(9) 0.061(2) Uani 1 1 d .
H14 H 0.6430 0.4251 0.3585 0.074 Uiso 1 1 calc R
C15 C 0.8020(7) 0.3528(6) 0.3627(6) 0.0401(14) Uani 1 1 d .
C16 C 0.8624(8) 0.2768(7) 0.4058(8) 0.0502(17) Uani 1 1 d .
H16 H 0.9384 0.2571 0.3908 0.060 Uiso 1 1 calc R
C17 C 0.8140(7) 0.2309(7) 0.4686(7) 0.0441(15) Uani 1 1 d .
H17 H 0.8566 0.1782 0.4963 0.053 Uiso 1 1 calc R
C18 C 1.3123(6) 1.0512(6) 0.4222(6) 0.0322(12) Uani 1 1 d .
C19 C 1.1649(6) 1.0249(5) 0.3217(6) 0.0302(12) Uani 1 1 d .
C20 C 1.1457(7) 1.0792(7) 0.2433(7) 0.0487(17) Uani 1 1 d .
H20 H 1.2258 1.1322 0.2487 0.058 Uiso 1 1 calc R
C21 C 1.0065(8) 1.0542(9) 0.1565(9) 0.065(2) Uani 1 1 d .
H21 H 0.9906 1.0913 0.1018 0.078 Uiso 1 1 calc R
C22 C 0.8905(8) 0.9772(8) 0.1470(8) 0.0564(19) Uani 1 1 d .
H22 H 0.7955 0.9618 0.0863 0.068 Uiso 1 1 calc R
C23 C 0.9101(7) 0.9225(6) 0.2242(6) 0.0391(14) Uani 1 1 d .
C24 C 1.0465(6) 0.9466(5) 0.3105(6) 0.0336(12) Uani 1 1 d .
H24 H 1.0613 0.9088 0.3647 0.040 Uiso 1 1 calc R
C25 C 0.7848(6) 0.8378(6) 0.2168(6) 0.0395(14) Uani 1 1 d .
C26 C 0.6637(7) 0.7585(6) 0.1023(7) 0.0441(15) Uani 1 1 d .
H26 H 0.6572 0.7582 0.0262 0.053 Uiso 1 1 calc R
C27 C 0.5505(7) 0.6786(6) 0.0973(7) 0.0418(15) Uani 1 1 d .
H27 H 0.4679 0.6238 0.0175 0.050 Uiso 1 1 calc R
C28 C 0.5560(6) 0.6778(6) 0.2041(6) 0.0357(13) Uani 1 1 d .
C29 C 0.6774(6) 0.7549(6) 0.3187(6) 0.0388(14) Uani 1 1 d .
H29 H 0.6843 0.7544 0.3945 0.047 Uiso 1 1 calc R
C30 C 0.7907(7) 0.8343(6) 0.3228(6) 0.0410(14) Uani 1 1 d .
H30 H 0.8744 0.8874 0.4023 0.049 Uiso 1 1 calc R
C31 C 0.4324(7) 0.5951(6) 0.1993(7) 0.0427(15) Uani 1 1 d .
N1 N 1.3852(5) 0.8719(4) 0.2344(5) 0.0342(11) Uani 1 1 d .
N2 N 1.3699(6) 0.9206(6) 0.0364(6) 0.0524(15) Uani 1 1 d .
N3 N 1.1474(5) 0.6943(4) 0.1955(5) 0.0294(10) Uani 1 1 d .
N4 N 1.0093(5) 0.6939(5) 0.0159(5) 0.0358(11) Uani 1 1 d .
N5 N 0.9317(5) 0.6209(5) 0.0420(5) 0.0373(11) Uani 1 1 d .
H4 H 0.8388 0.5781 -0.0059 0.045 Uiso 1 1 calc R
N6 N 0.7106(6) 0.2551(5) 0.4937(4) 0.0355(11) Uani 1 1 d .
O1 O 1.3310(4) 0.9810(4) 0.4689(4) 0.0364(9) Uani 1 1 d .
O2 O 1.4107(5) 1.1459(4) 0.4518(4) 0.0410(10) Uani 1 1 d .
O3 O 0.4169(5) 0.6237(4) 0.2958(5) 0.0417(10) Uani 1 1 d .
O4 O 0.3512(6) 0.5002(5) 0.0971(5) 0.0638(15) 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
_geom_angle_publ_flag
O2 Cd1 O1 97.47(16) 2_876 . y
O2 Cd1 O3 83.43(17) 2_876 1_655 y
O1 Cd1 O3 178.78(14) . 1_655 y
O2 Cd1 N6 82.74(17) 2_876 2_766 y
O1 Cd1 N6 84.60(17) . 2_766 y
O3 Cd1 N6 96.34(18) 1_655 2_766 y
O2 Cd1 N3 165.13(17) 2_876 . y
O1 Cd1 N3 96.61(16) . . y
O3 Cd1 N3 82.55(17) 1_655 . y
N6 Cd1 N3 93.88(17) 2_766 . y
O2 Cd1 N1 114.33(16) 2_876 . y
O1 Cd1 N1 83.69(16) . . y
O3 Cd1 N1 95.19(17) 1_655 . y
N6 Cd1 N1 160.41(19) 2_766 . y
N3 Cd1 N1 71.98(16) . . y
N1 C1 C2 123.4(6) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
N2 C2 C1 121.6(6) . . ?
N2 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
N2 C3 C4 122.2(7) . . ?
N2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
N1 C4 C3 120.8(6) . . ?
N1 C4 C5 117.5(5) . . ?
C3 C4 C5 121.7(6) . . ?
N4 C5 N3 113.1(5) . . ?
N4 C5 C4 123.4(6) . . ?
N3 C5 C4 123.5(5) . . ?
N3 C6 N5 108.6(5) . . ?
N3 C6 C7 128.7(6) . . ?
N5 C6 C7 122.7(6) . . ?
C12 C7 C8 120.0(6) . . ?
C12 C7 C6 119.8(6) . . ?
C8 C7 C6 120.1(6) . . ?
C9 C8 C7 119.2(6) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 121.9(6) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 H9 119.1 . . ?
C11 C10 C9 117.5(6) . . ?
C11 C10 C15 120.1(6) . . ?
C9 C10 C15 122.3(6) . . ?
C10 C11 C12 121.7(6) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C7 C12 C11 119.6(6) . . ?
C7 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
N6 C13 C14 122.2(7) . . ?
N6 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C13 C14 C15 119.5(7) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C16 C15 C14 116.1(6) . . ?
C16 C15 C10 123.9(6) . . ?
C14 C15 C10 119.8(6) . . ?
C17 C16 C15 120.1(6) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
N6 C17 C16 123.3(7) . . ?
N6 C17 H17 118.3 . . ?
C16 C17 H17 118.3 . . ?
O1 C18 O2 124.3(6) . . ?
O1 C18 C19 119.5(5) . . ?
O2 C18 C19 116.2(5) . . ?
C20 C19 C24 120.0(6) . . ?
C20 C19 C18 121.1(5) . . ?
C24 C19 C18 118.9(5) . . ?
C19 C20 C21 117.7(6) . . ?
C19 C20 H20 121.1 . . ?
C21 C20 H20 121.1 . . ?
C22 C21 C20 121.6(7) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C23 C22 C21 120.4(7) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 118.6(6) . . ?
C24 C23 C25 119.5(6) . . ?
C22 C23 C25 121.8(6) . . ?
C23 C24 C19 121.6(6) . . ?
C23 C24 H24 119.2 . . ?
C19 C24 H24 119.2 . . ?
C30 C25 C26 118.0(6) . . ?
C30 C25 C23 120.7(6) . . ?
C26 C25 C23 121.3(6) . . ?
C25 C26 C27 120.3(7) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 121.2(6) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C29 119.0(6) . . ?
C27 C28 C31 121.2(6) . . ?
C29 C28 C31 119.8(6) . . ?
C28 C29 C30 119.4(6) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C25 C30 C29 122.0(6) . . ?
C25 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
O4 C31 O3 123.8(6) . . ?
O4 C31 C28 116.8(7) . . ?
O3 C31 C28 119.3(6) . . ?
C1 N1 C4 115.9(5) . . ?
C1 N1 Cd1 129.6(4) . . ?
C4 N1 Cd1 114.4(4) . . ?
C2 N2 C3 116.1(6) . . ?
C6 N3 C5 104.5(5) . . ?
C6 N3 Cd1 142.3(4) . . ?
C5 N3 Cd1 111.7(4) . . ?
C5 N4 N5 103.1(5) . . ?
C6 N5 N4 110.6(5) . . ?
C6 N5 H4 124.7 . . ?
N4 N5 H4 124.7 . . ?
C13 N6 C17 118.7(6) . . ?
C13 N6 Cd1 112.7(5) . 2_766 ?
C17 N6 Cd1 128.2(4) . 2_766 ?
C18 O1 Cd1 125.1(4) . . ?
C18 O2 Cd1 116.5(4) . 2_876 ?
C31 O3 Cd1 121.6(4) . 1_455 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2 2.183(4) 2_876 y
Cd1 O1 2.244(4) . y
Cd1 O3 2.245(4) 1_655 y
Cd1 N6 2.285(5) 2_766 y
Cd1 N3 2.335(5) . y
Cd1 N1 2.354(5) . y
C1 N1 1.280(8) . ?
C1 C2 1.336(9) . ?
C1 H1 0.9300 . ?
C2 N2 1.281(10) . ?
C2 H2 0.9300 . ?
C3 N2 1.318(9) . ?
C3 C4 1.334(9) . ?
C3 H3 0.9300 . ?
C4 N1 1.316(8) . ?
C4 C5 1.411(8) . ?
C5 N4 1.281(8) . ?
C5 N3 1.317(8) . ?
C6 N3 1.287(8) . ?
C6 N5 1.296(8) . ?
C6 C7 1.423(8) . ?
C7 C12 1.329(8) . ?
C7 C8 1.357(9) . ?
C8 C9 1.339(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.351(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.338(9) . ?
C10 C15 1.443(8) . ?
C11 C12 1.355(9) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 N6 1.271(9) . ?
C13 C14 1.345(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.355(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.353(10) . ?
C16 C17 1.309(9) . ?
C16 H16 0.9300 . ?
C17 N6 1.283(8) . ?
C17 H17 0.9300 . ?
C18 O1 1.197(7) . ?
C18 O2 1.234(7) . ?
C18 C19 1.464(8) . ?
C19 C20 1.344(9) . ?
C19 C24 1.354(8) . ?
C20 C21 1.346(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.339(11) . ?
C21 H21 0.9300 . ?
C22 C23 1.334(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.325(9) . ?
C23 C25 1.473(9) . ?
C24 H24 0.9300 . ?
C25 C30 1.325(9) . ?
C25 C26 1.347(9) . ?
C26 C27 1.364(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.325(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.344(9) . ?
C28 C31 1.464(8) . ?
C29 C30 1.367(9) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 O4 1.214(8) . ?
C31 O3 1.215(8) . ?
N4 N5 1.312(7) . ?
N5 H4 0.8600 . ?
N6 Cd1 2.285(5) 2_766 ?
O2 Cd1 2.183(4) 2_876 ?
O3 Cd1 2.245(4) 1_455 ?
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 -2.4(11) . .
N2 C3 C4 N1 -3.5(10) . .
N2 C3 C4 C5 177.7(6) . .
N1 C4 C5 N4 168.5(6) . .
C3 C4 C5 N4 -12.6(10) . .
N1 C4 C5 N3 -11.1(9) . .
C3 C4 C5 N3 167.8(6) . .
N3 C6 C7 C12 147.3(7) . .
N5 C6 C7 C12 -34.9(9) . .
N3 C6 C7 C8 -33.4(9) . .
N5 C6 C7 C8 144.4(6) . .
C12 C7 C8 C9 -1.0(9) . .
C6 C7 C8 C9 179.7(6) . .
C7 C8 C9 C10 -1.4(9) . .
C8 C9 C10 C11 2.3(10) . .
C8 C9 C10 C15 -174.5(6) . .
C9 C10 C11 C12 -1.0(10) . .
C15 C10 C11 C12 175.9(6) . .
C8 C7 C12 C11 2.2(10) . .
C6 C7 C12 C11 -178.4(6) . .
C10 C11 C12 C7 -1.2(11) . .
N6 C13 C14 C15 -5.4(15) . .
C13 C14 C15 C16 2.8(13) . .
C13 C14 C15 C10 -172.3(8) . .
C11 C10 C15 C16 165.4(7) . .
C9 C10 C15 C16 -17.8(10) . .
C11 C10 C15 C14 -19.9(10) . .
C9 C10 C15 C14 156.9(7) . .
C14 C15 C16 C17 0.0(11) . .
C10 C15 C16 C17 174.9(7) . .
C15 C16 C17 N6 -0.7(12) . .
O1 C18 C19 C20 -162.2(6) . .
O2 C18 C19 C20 17.0(9) . .
O1 C18 C19 C24 19.3(8) . .
O2 C18 C19 C24 -161.5(5) . .
C24 C19 C20 C21 0.9(11) . .
C18 C19 C20 C21 -177.5(7) . .
C19 C20 C21 C22 -0.6(14) . .
C20 C21 C22 C23 -0.1(15) . .
C21 C22 C23 C24 0.4(12) . .
C21 C22 C23 C25 179.7(8) . .
C22 C23 C24 C19 0.0(10) . .
C25 C23 C24 C19 -179.3(6) . .
C20 C19 C24 C23 -0.7(10) . .
C18 C19 C24 C23 177.8(6) . .
C24 C23 C25 C30 33.2(9) . .
C22 C23 C25 C30 -146.1(8) . .
C24 C23 C25 C26 -144.2(7) . .
C22 C23 C25 C26 36.5(10) . .
C30 C25 C26 C27 0.8(10) . .
C23 C25 C26 C27 178.4(6) . .
C25 C26 C27 C28 0.6(10) . .
C26 C27 C28 C29 -1.7(10) . .
C26 C27 C28 C31 177.9(6) . .
C27 C28 C29 C30 1.4(9) . .
C31 C28 C29 C30 -178.2(6) . .
C26 C25 C30 C29 -1.2(10) . .
C23 C25 C30 C29 -178.7(6) . .
C28 C29 C30 C25 0.1(10) . .
C27 C28 C31 O4 25.0(9) . .
C29 C28 C31 O4 -155.4(6) . .
C27 C28 C31 O3 -155.5(6) . .
C29 C28 C31 O3 24.1(9) . .
C2 C1 N1 C4 0.0(9) . .
C2 C1 N1 Cd1 176.3(5) . .
C3 C4 N1 C1 2.8(9) . .
C5 C4 N1 C1 -178.3(5) . .
C3 C4 N1 Cd1 -174.0(5) . .
C5 C4 N1 Cd1 4.9(7) . .
O2 Cd1 N1 C1 -10.5(6) 2_876 .
O1 Cd1 N1 C1 84.8(5) . .
O3 Cd1 N1 C1 -95.7(5) 1_655 .
N6 Cd1 N1 C1 138.5(6) 2_766 .
N3 Cd1 N1 C1 -176.1(6) . .
O2 Cd1 N1 C4 165.8(4) 2_876 .
O1 Cd1 N1 C4 -98.9(4) . .
O3 Cd1 N1 C4 80.6(4) 1_655 .
N6 Cd1 N1 C4 -45.3(7) 2_766 .
N3 Cd1 N1 C4 0.2(4) . .
C1 C2 N2 C3 1.8(11) . .
C4 C3 N2 C2 1.0(11) . .
N5 C6 N3 C5 0.2(6) . .
C7 C6 N3 C5 178.3(6) . .
N5 C6 N3 Cd1 164.1(5) . .
C7 C6 N3 Cd1 -17.9(11) . .
N4 C5 N3 C6 0.5(7) . .
C4 C5 N3 C6 -179.8(5) . .
N4 C5 N3 Cd1 -168.9(4) . .
C4 C5 N3 Cd1 10.7(7) . .
O2 Cd1 N3 C6 73.9(9) 2_876 .
O1 Cd1 N3 C6 -87.4(6) . .
O3 Cd1 N3 C6 93.5(6) 1_655 .
N6 Cd1 N3 C6 -2.4(7) 2_766 .
N1 Cd1 N3 C6 -168.5(7) . .
O2 Cd1 N3 C5 -123.0(6) 2_876 .
O1 Cd1 N3 C5 75.8(4) . .
O3 Cd1 N3 C5 -103.3(4) 1_655 .
N6 Cd1 N3 C5 160.8(4) 2_766 .
N1 Cd1 N3 C5 -5.4(4) . .
N3 C5 N4 N5 -1.0(7) . .
C4 C5 N4 N5 179.3(5) . .
N3 C6 N5 N4 -0.9(7) . .
C7 C6 N5 N4 -179.1(5) . .
C5 N4 N5 C6 1.2(7) . .
C14 C13 N6 C17 4.8(12) . .
C14 C13 N6 Cd1 178.6(8) . 2_766
C16 C17 N6 C13 -1.7(11) . .
C16 C17 N6 Cd1 -174.5(6) . 2_766
O2 C18 O1 Cd1 -94.4(7) . .
C19 C18 O1 Cd1 84.7(6) . .
O2 Cd1 O1 C18 120.1(5) 2_876 .
O3 Cd1 O1 C18 -18(6) 1_655 .
N6 Cd1 O1 C18 -158.0(5) 2_766 .
N3 Cd1 O1 C18 -64.7(5) . .
N1 Cd1 O1 C18 6.3(5) . .
O1 C18 O2 Cd1 -7.3(8) . 2_876
C19 C18 O2 Cd1 173.6(4) . 2_876
O4 C31 O3 Cd1 -118.3(7) . 1_455
C28 C31 O3 Cd1 62.3(7) . 1_455
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 0.321 0.329 0.289 53 18 ' '
2 0.678 0.670 0.711 53 18 ' '
