#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:10:02 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179616 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/80/4508056.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_4508056
loop_
_publ_author_name
'Singh, Ruchi'
'Bharadwaj, Parimal K.'
_publ_section_title
;
 Coordination Polymers Built with a Linear Bis-Imidazole and Different
 Dicarboxylates: Unusual Entanglement and Emission Properties
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3722
_journal_paper_doi               10.1021/cg400756z
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C40 H30 Cd N6 O4'
_chemical_formula_sum            'C40 H30 Cd N6 O4'
_chemical_formula_weight         771.10
_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                90.000
_cell_angle_beta                 104.666(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   16.023(5)
_cell_length_b                   24.182(6)
_cell_length_c                   10.566(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.14
_cell_volume                     3961(2)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_molecular_graphics    'DIAMOND 2.1e'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_diffrn_measurement_method       /w-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  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0756
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            21346
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_T_max  0.9211
_exptl_absorpt_correction_T_min  0.8951
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
;
_refine_diff_density_max         2.362
_refine_diff_density_min         -1.472
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7344
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0556
_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)+(0.0852P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1550
_reflns_number_gt                5196
_reflns_number_total             7344
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400756z_si_002.cif
_cod_data_source_block           Complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4508056
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 0.039080(19) 0.090556(14) 0.69975(3) 0.01933(13) Uani 1 1 d .
O1 O -0.0338(2) 0.12089(15) 0.8525(3) 0.0297(8) Uani 1 1 d .
O2 O -0.0734(2) 0.15988(14) 0.6557(4) 0.0327(8) Uani 1 1 d .
O3 O 0.1663(2) 0.14611(14) 0.7504(3) 0.0293(8) Uani 1 1 d .
O4 O 0.1156(2) 0.11248(15) 0.5521(3) 0.0276(8) Uani 1 1 d .
N1 N 0.1161(2) 0.03041(16) 0.8475(4) 0.0240(9) Uani 1 1 d .
N2 N 0.2062(2) 0.00067(16) 1.0289(3) 0.0214(9) Uani 1 1 d .
N3 N 0.4854(3) -0.02196(18) 1.4724(4) 0.0359(11) Uani 1 1 d .
N4 N -0.4717(2) 0.01816(17) 0.0051(4) 0.0289(10) Uani 1 1 d .
N5 N -0.1951(2) 0.01454(16) 0.4564(3) 0.0209(9) Uani 1 1 d .
N6 N -0.0701(2) 0.03340(17) 0.5952(3) 0.0228(9) Uani 1 1 d .
C1 C 0.1899(3) 0.0399(2) 0.9347(4) 0.0246(11) Uani 1 1 d .
H1 H 0.2259 0.0698 0.9316 0.030 Uiso 1 1 calc R
C2 C 0.0848(3) -0.0175(2) 0.8880(5) 0.0294(12) Uani 1 1 d .
H2 H 0.0335 -0.0348 0.8454 0.035 Uiso 1 1 calc R
C3 C 0.1397(3) -0.0356(2) 0.9989(5) 0.0280(11) Uani 1 1 d .
H3 H 0.1332 -0.0671 1.0459 0.034 Uiso 1 1 calc R
C4 C 0.2792(3) -0.0033(2) 1.1381(4) 0.0226(10) Uani 1 1 d .
C5 C 0.3226(3) 0.0443(2) 1.1912(5) 0.0290(12) Uani 1 1 d .
H5 H 0.3053 0.0787 1.1545 0.035 Uiso 1 1 calc R
C6 C 0.3930(3) 0.0398(2) 1.3013(5) 0.0323(12) Uani 1 1 d .
H6 H 0.4235 0.0711 1.3375 0.039 Uiso 1 1 calc R
C7 C 0.4170(3) -0.0127(2) 1.3564(5) 0.0303(12) Uani 1 1 d .
C8 C 0.3747(3) -0.0595(2) 1.2995(4) 0.0294(12) Uani 1 1 d .
H8 H 0.3924 -0.0942 1.3341 0.035 Uiso 1 1 calc R
C9 C 0.3053(3) -0.0548(2) 1.1900(5) 0.0302(12) Uani 1 1 d .
H9 H 0.2764 -0.0863 1.1517 0.036 Uiso 1 1 calc R
C10 C -0.1155(3) 0.0372(2) 0.4724(4) 0.0229(11) Uani 1 1 d .
H10 H -0.0956 0.0532 0.4056 0.027 Uiso 1 1 calc R
C11 C -0.1237(3) 0.0079(2) 0.6615(5) 0.0312(12) Uani 1 1 d .
H11 H -0.1092 0.0002 0.7506 0.037 Uiso 1 1 calc R
C12 C -0.1998(3) -0.0041(2) 0.5779(5) 0.0288(12) Uani 1 1 d .
H12 H -0.2466 -0.0215 0.5980 0.035 Uiso 1 1 calc R
C13 C -0.2644(3) 0.0131(2) 0.3406(4) 0.0241(11) Uani 1 1 d .
C14 C -0.2688(3) 0.0529(2) 0.2445(4) 0.0266(11) Uani 1 1 d .
H14 H -0.2259 0.0796 0.2532 0.032 Uiso 1 1 calc R
C15 C -0.3383(3) 0.0520(2) 0.1353(5) 0.0314(12) Uani 1 1 d .
H15 H -0.3416 0.0784 0.0703 0.038 Uiso 1 1 calc R
C16 C -0.4020(3) 0.0132(2) 0.1208(4) 0.0263(11) Uani 1 1 d .
C17 C -0.3958(3) -0.0268(2) 0.2143(5) 0.0317(12) Uani 1 1 d .
H17 H -0.4379 -0.0541 0.2036 0.038 Uiso 1 1 calc R
C18 C -0.3269(3) -0.0269(2) 0.3253(5) 0.0314(12) Uani 1 1 d .
H18 H -0.3232 -0.0540 0.3889 0.038 Uiso 1 1 calc R
C19 C -0.0850(3) 0.1516(2) 0.7694(5) 0.0268(11) Uani 1 1 d .
C20 C -0.1603(3) 0.17624(19) 0.8035(5) 0.0247(11) Uani 1 1 d .
C21 C -0.2305(3) 0.1944(2) 0.7084(5) 0.0247(11) Uani 1 1 d .
H21 H -0.2287 0.1933 0.6212 0.030 Uiso 1 1 calc R
C22 C -0.3048(3) 0.2144(2) 0.7404(5) 0.0266(11) Uani 1 1 d .
H22 H -0.3512 0.2273 0.6754 0.032 Uiso 1 1 calc R
C23 C -0.3080(3) 0.21450(19) 0.8717(5) 0.0243(11) Uani 1 1 d .
C24 C -0.2377(3) 0.1965(2) 0.9674(5) 0.0272(11) Uani 1 1 d .
H24 H -0.2396 0.1974 1.0546 0.033 Uiso 1 1 calc R
C25 C -0.1645(3) 0.1770(2) 0.9359(5) 0.0284(11) Uani 1 1 d .
H25 H -0.1180 0.1645 1.0014 0.034 Uiso 1 1 calc R
C26 C -0.3874(3) 0.2346(2) 0.9071(4) 0.0214(10) Uani 1 1 d .
C27 C -0.4125(3) 0.2902(2) 0.8941(4) 0.0198(10) Uani 1 1 d .
C28 C -0.4862(3) 0.30507(19) 0.9344(4) 0.0215(10) Uani 1 1 d .
H28 H -0.5034 0.3419 0.9265 0.026 Uiso 1 1 calc R
C29 C -0.5345(3) 0.26794(19) 0.9850(4) 0.0198(10) Uani 1 1 d .
C30 C -0.5105(3) 0.2121(2) 0.9974(4) 0.0224(10) Uani 1 1 d .
C31 C -0.4371(3) 0.1972(2) 0.9572(4) 0.0237(11) Uani 1 1 d .
H31 H -0.4203 0.1603 0.9642 0.028 Uiso 1 1 calc R
C32 C -0.3624(3) 0.3334(2) 0.8421(5) 0.0306(12) Uani 1 1 d .
H32A H -0.3902 0.3687 0.8408 0.046 Uiso 1 1 calc R
H32B H -0.3602 0.3237 0.7549 0.046 Uiso 1 1 calc R
H32C H -0.3048 0.3355 0.8973 0.046 Uiso 1 1 calc R
C33 C -0.5602(3) 0.1685(2) 1.0492(5) 0.0277(11) Uani 1 1 d .
H33A H -0.6089 0.1851 1.0715 0.042 Uiso 1 1 calc R
H33B H -0.5235 0.1518 1.1256 0.042 Uiso 1 1 calc R
H33C H -0.5798 0.1407 0.9834 0.042 Uiso 1 1 calc R
C34 C -0.6127(3) 0.2897(2) 1.0228(4) 0.0218(10) Uani 1 1 d .
C35 C -0.6762(3) 0.3177(2) 0.9321(4) 0.0250(11) Uani 1 1 d .
H35 H -0.6720 0.3207 0.8462 0.030 Uiso 1 1 calc R
C36 C -0.7449(3) 0.3410(2) 0.9665(4) 0.0238(11) Uani 1 1 d .
H36 H -0.7862 0.3605 0.9048 0.029 Uiso 1 1 calc R
C37 C -0.7532(3) 0.3357(2) 1.0946(4) 0.0231(11) Uani 1 1 d .
C38 C -0.6897(3) 0.3070(2) 1.1867(5) 0.0259(11) Uani 1 1 d .
H38 H -0.6943 0.3031 1.2723 0.031 Uiso 1 1 calc R
C39 C -0.6198(3) 0.2845(2) 1.1490(5) 0.0272(11) Uani 1 1 d .
H39 H -0.5773 0.2656 1.2101 0.033 Uiso 1 1 calc R
C40 C 0.1718(3) 0.13932(19) 0.6360(5) 0.0237(11) 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'
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
N1 Cd1 O4 109.18(13) . .
N1 Cd1 N6 99.34(14) . .
O4 Cd1 N6 106.78(13) . .
N1 Cd1 O1 90.36(13) . .
O4 Cd1 O1 148.20(13) . .
N6 Cd1 O1 93.93(13) . .
N1 Cd1 O3 85.48(13) . .
O4 Cd1 O3 56.31(11) . .
N6 Cd1 O3 162.89(12) . .
O1 Cd1 O3 102.49(12) . .
N1 Cd1 O2 146.06(13) . .
O4 Cd1 O2 102.19(12) . .
N6 Cd1 O2 83.35(13) . .
O1 Cd1 O2 55.72(12) . .
O3 Cd1 O2 101.86(12) . .
N1 Cd1 C40 97.37(14) . .
O4 Cd1 C40 28.46(13) . .
N6 Cd1 C40 135.13(14) . .
O1 Cd1 C40 127.33(14) . .
O3 Cd1 C40 27.87(12) . .
O2 Cd1 C40 104.37(13) . .
N1 Cd1 C19 118.11(15) . .
O4 Cd1 C19 127.99(14) . .
N6 Cd1 C19 86.37(14) . .
O1 Cd1 C19 27.91(13) . .
O3 Cd1 C19 105.94(13) . .
O2 Cd1 C19 27.96(13) . .
C40 Cd1 C19 120.84(15) . .
C19 O1 Cd1 93.1(3) . .
C19 O2 Cd1 89.4(3) . .
C40 O3 Cd1 88.5(3) . .
C40 O4 Cd1 92.8(3) . .
C1 N1 C2 105.2(4) . .
C1 N1 Cd1 127.3(3) . .
C2 N1 Cd1 125.4(3) . .
C1 N2 C3 106.7(4) . .
C1 N2 C4 127.6(4) . .
C3 N2 C4 125.6(4) . .
N3 N3 C7 112.4(6) 3_658 .
N4 N4 C16 114.0(5) 3_455 .
C10 N5 C12 106.6(4) . .
C10 N5 C13 128.2(4) . .
C12 N5 C13 125.0(4) . .
C10 N6 C11 105.6(4) . .
C10 N6 Cd1 126.7(3) . .
C11 N6 Cd1 121.5(3) . .
N1 C1 N2 111.4(4) . .
N1 C1 H1 124.3 . .
N2 C1 H1 124.3 . .
C3 C2 N1 109.6(4) . .
C3 C2 H2 125.2 . .
N1 C2 H2 125.2 . .
C2 C3 N2 107.1(4) . .
C2 C3 H3 126.4 . .
N2 C3 H3 126.4 . .
C9 C4 C5 121.1(4) . .
C9 C4 N2 119.1(4) . .
C5 C4 N2 119.8(4) . .
C4 C5 C6 119.0(5) . .
C4 C5 H5 120.5 . .
C6 C5 H5 120.5 . .
C5 C6 C7 119.4(5) . .
C5 C6 H6 120.3 . .
C7 C6 H6 120.3 . .
C8 C7 C6 120.5(4) . .
C8 C7 N3 115.3(5) . .
C6 C7 N3 124.2(5) . .
C7 C8 C9 119.8(5) . .
C7 C8 H8 120.1 . .
C9 C8 H8 120.1 . .
C4 C9 C8 120.1(5) . .
C4 C9 H9 119.9 . .
C8 C9 H9 119.9 . .
N6 C10 N5 111.2(4) . .
N6 C10 H10 124.4 . .
N5 C10 H10 124.4 . .
C12 C11 N6 109.9(4) . .
C12 C11 H11 125.1 . .
N6 C11 H11 125.1 . .
C11 C12 N5 106.6(4) . .
C11 C12 H12 126.7 . .
N5 C12 H12 126.7 . .
C18 C13 C14 120.2(4) . .
C18 C13 N5 120.2(4) . .
C14 C13 N5 119.6(4) . .
C15 C14 C13 118.6(5) . .
C15 C14 H14 120.7 . .
C13 C14 H14 120.7 . .
C16 C15 C14 121.7(5) . .
C16 C15 H15 119.2 . .
C14 C15 H15 119.2 . .
C15 C16 C17 119.3(4) . .
C15 C16 N4 115.9(4) . .
C17 C16 N4 124.9(5) . .
C16 C17 C18 120.4(5) . .
C16 C17 H17 119.8 . .
C18 C17 H17 119.8 . .
C13 C18 C17 119.8(5) . .
C13 C18 H18 120.1 . .
C17 C18 H18 120.1 . .
O1 C19 O2 121.1(4) . .
O1 C19 C20 119.5(5) . .
O2 C19 C20 119.4(4) . .
O1 C19 Cd1 59.0(2) . .
O2 C19 Cd1 62.6(2) . .
C20 C19 Cd1 170.7(3) . .
C21 C20 C25 118.8(4) . .
C21 C20 C19 121.3(4) . .
C25 C20 C19 119.6(4) . .
C20 C21 C22 121.4(4) . .
C20 C21 H21 119.3 . .
C22 C21 H21 119.3 . .
C23 C22 C21 119.1(4) . .
C23 C22 H22 120.5 . .
C21 C22 H22 120.5 . .
C24 C23 C22 119.8(5) . .
C24 C23 C26 120.5(4) . .
C22 C23 C26 119.7(4) . .
C25 C24 C23 121.1(5) . .
C25 C24 H24 119.4 . .
C23 C24 H24 119.4 . .
C24 C25 C20 119.9(4) . .
C24 C25 H25 120.1 . .
C20 C25 H25 120.1 . .
C31 C26 C27 118.9(4) . .
C31 C26 C23 119.2(4) . .
C27 C26 C23 122.0(4) . .
C28 C27 C26 117.5(4) . .
C28 C27 C32 120.1(4) . .
C26 C27 C32 122.4(4) . .
C29 C28 C27 123.4(4) . .
C29 C28 H28 118.3 . .
C27 C28 H28 118.3 . .
C28 C29 C30 119.7(4) . .
C28 C29 C34 117.6(4) . .
C30 C29 C34 122.7(4) . .
C31 C30 C29 116.9(4) . .
C31 C30 C33 119.5(4) . .
C29 C30 C33 123.5(4) . .
C26 C31 C30 123.6(4) . .
C26 C31 H31 118.2 . .
C30 C31 H31 118.2 . .
C27 C32 H32A 109.5 . .
C27 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C27 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C30 C33 H33A 109.5 . .
C30 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C30 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C39 C34 C35 119.3(4) . .
C39 C34 C29 120.3(4) . .
C35 C34 C29 120.2(4) . .
C36 C35 C34 121.2(4) . .
C36 C35 H35 119.4 . .
C34 C35 H35 119.4 . .
C35 C36 C37 120.0(4) . .
C35 C36 H36 120.0 . .
C37 C36 H36 120.0 . .
C36 C37 C38 119.2(4) . .
C36 C37 C40 121.5(4) . 4_466
C38 C37 C40 119.3(4) . 4_466
C39 C38 C37 119.4(4) . .
C39 C38 H38 120.3 . .
C37 C38 H38 120.3 . .
C34 C39 C38 120.8(4) . .
C34 C39 H39 119.6 . .
C38 C39 H39 119.6 . .
O3 C40 O4 122.2(4) . .
O3 C40 C37 119.1(4) . 4_665
O4 C40 C37 118.6(4) . 4_665
O3 C40 Cd1 63.6(2) . .
O4 C40 Cd1 58.7(2) . .
C37 C40 Cd1 176.8(4) 4_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.258(4) .
Cd1 O4 2.278(3) .
Cd1 N6 2.283(4) .
Cd1 O1 2.337(3) .
Cd1 O3 2.386(3) .
Cd1 O2 2.419(3) .
Cd1 C40 2.663(5) .
Cd1 C19 2.724(5) .
O1 C19 1.277(6) .
O2 C19 1.277(6) .
O3 C40 1.245(6) .
O4 C40 1.270(5) .
N1 C1 1.321(6) .
N1 C2 1.374(6) .
N2 C1 1.352(6) .
N2 C3 1.355(6) .
N2 C4 1.423(5) .
N3 N3 1.244(8) 3_658
N3 C7 1.440(6) .
N4 N4 1.248(8) 3_455
N4 C16 1.437(6) .
N5 C10 1.358(6) .
N5 C12 1.380(6) .
N5 C13 1.429(5) .
N6 C10 1.320(5) .
N6 C11 1.383(6) .
C1 H1 0.9300 .
C2 C3 1.348(6) .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 C9 1.382(7) .
C4 C5 1.388(7) .
C5 C6 1.405(6) .
C5 H5 0.9300 .
C6 C7 1.408(7) .
C6 H6 0.9300 .
C7 C8 1.378(7) .
C8 C9 1.392(6) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.344(6) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C18 1.372(7) .
C13 C14 1.387(7) .
C14 C15 1.386(6) .
C14 H14 0.9300 .
C15 C16 1.365(7) .
C15 H15 0.9300 .
C16 C17 1.368(7) .
C17 C18 1.392(6) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.470(6) .
C20 C21 1.376(7) .
C20 C25 1.417(7) .
C21 C22 1.403(6) .
C21 H21 0.9300 .
C22 C23 1.401(6) .
C22 H22 0.9300 .
C23 C24 1.381(6) .
C23 C26 1.495(6) .
C24 C25 1.380(7) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 C31 1.395(7) .
C26 C27 1.399(6) .
C27 C28 1.399(6) .
C27 C32 1.505(7) .
C28 C29 1.379(6) .
C28 H28 0.9300 .
C29 C30 1.401(7) .
C29 C34 1.503(6) .
C30 C31 1.396(6) .
C30 C33 1.505(7) .
C31 H31 0.9300 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 C39 1.373(6) .
C34 C35 1.386(6) .
C35 C36 1.365(6) .
C35 H35 0.9300 .
C36 C37 1.399(6) .
C36 H36 0.9300 .
C37 C38 1.400(6) .
C37 C40 1.506(6) 4_466
C38 C39 1.392(6) .
C38 H38 0.9300 .
C39 H39 0.9300 .
C40 C37 1.506(6) 4_665
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 Cd1 O1 C19 -174.0(3) . .
O4 Cd1 O1 C19 56.7(4) . .
N6 Cd1 O1 C19 -74.6(3) . .
O3 Cd1 O1 C19 100.5(3) . .
O2 Cd1 O1 C19 4.6(3) . .
C40 Cd1 O1 C19 86.4(3) . .
N1 Cd1 O2 C19 -2.1(4) . .
O4 Cd1 O2 C19 -159.4(3) . .
N6 Cd1 O2 C19 94.8(3) . .
O1 Cd1 O2 C19 -4.6(3) . .
O3 Cd1 O2 C19 -101.7(3) . .
C40 Cd1 O2 C19 -130.2(3) . .
N1 Cd1 O3 C40 115.1(3) . .
O4 Cd1 O3 C40 -1.5(3) . .
N6 Cd1 O3 C40 7.9(6) . .
O1 Cd1 O3 C40 -155.5(3) . .
O2 Cd1 O3 C40 -98.4(3) . .
C19 Cd1 O3 C40 -126.9(3) . .
N1 Cd1 O4 C40 -69.1(3) . .
N6 Cd1 O4 C40 -175.6(3) . .
O1 Cd1 O4 C40 55.9(4) . .
O3 Cd1 O4 C40 1.5(3) . .
O2 Cd1 O4 C40 97.7(3) . .
C19 Cd1 O4 C40 85.6(3) . .
O4 Cd1 N1 C1 66.2(4) . .
N6 Cd1 N1 C1 177.7(4) . .
O1 Cd1 N1 C1 -88.2(4) . .
O3 Cd1 N1 C1 14.3(4) . .
O2 Cd1 N1 C1 -90.3(5) . .
C40 Cd1 N1 C1 39.6(4) . .
C19 Cd1 N1 C1 -91.4(4) . .
O4 Cd1 N1 C2 -132.7(4) . .
N6 Cd1 N1 C2 -21.2(4) . .
O1 Cd1 N1 C2 72.9(4) . .
O3 Cd1 N1 C2 175.4(4) . .
O2 Cd1 N1 C2 70.8(5) . .
C40 Cd1 N1 C2 -159.4(4) . .
C19 Cd1 N1 C2 69.7(4) . .
N1 Cd1 N6 C10 -151.6(4) . .
O4 Cd1 N6 C10 -38.2(4) . .
O1 Cd1 N6 C10 117.4(4) . .
O3 Cd1 N6 C10 -46.3(7) . .
O2 Cd1 N6 C10 62.6(4) . .
C40 Cd1 N6 C10 -41.1(5) . .
C19 Cd1 N6 C10 90.5(4) . .
N1 Cd1 N6 C11 60.0(4) . .
O4 Cd1 N6 C11 173.4(3) . .
O1 Cd1 N6 C11 -31.0(4) . .
O3 Cd1 N6 C11 165.2(4) . .
O2 Cd1 N6 C11 -85.8(4) . .
C40 Cd1 N6 C11 170.4(3) . .
C19 Cd1 N6 C11 -57.9(4) . .
C2 N1 C1 N2 -0.6(5) . .
Cd1 N1 C1 N2 163.5(3) . .
C3 N2 C1 N1 0.5(5) . .
C4 N2 C1 N1 179.5(4) . .
C1 N1 C2 C3 0.5(6) . .
Cd1 N1 C2 C3 -164.0(3) . .
N1 C2 C3 N2 -0.2(6) . .
C1 N2 C3 C2 -0.2(6) . .
C4 N2 C3 C2 -179.2(4) . .
C1 N2 C4 C9 -151.9(5) . .
C3 N2 C4 C9 27.0(7) . .
C1 N2 C4 C5 28.5(7) . .
C3 N2 C4 C5 -152.6(5) . .
C9 C4 C5 C6 -1.3(7) . .
N2 C4 C5 C6 178.2(4) . .
C4 C5 C6 C7 -1.0(7) . .
C5 C6 C7 C8 3.1(8) . .
C5 C6 C7 N3 -177.1(5) . .
N3 N3 C7 C8 -172.4(6) 3_658 .
N3 N3 C7 C6 7.8(9) 3_658 .
C6 C7 C8 C9 -2.8(8) . .
N3 C7 C8 C9 177.4(5) . .
C5 C4 C9 C8 1.7(7) . .
N2 C4 C9 C8 -177.8(4) . .
C7 C8 C9 C4 0.4(8) . .
C11 N6 C10 N5 -1.0(5) . .
Cd1 N6 C10 N5 -153.4(3) . .
C12 N5 C10 N6 0.7(5) . .
C13 N5 C10 N6 176.3(4) . .
C10 N6 C11 C12 0.9(6) . .
Cd1 N6 C11 C12 155.1(4) . .
N6 C11 C12 N5 -0.5(6) . .
C10 N5 C12 C11 -0.1(6) . .
C13 N5 C12 C11 -175.9(4) . .
C10 N5 C13 C18 156.2(5) . .
C12 N5 C13 C18 -28.9(7) . .
C10 N5 C13 C14 -24.6(7) . .
C12 N5 C13 C14 150.3(5) . .
C18 C13 C14 C15 1.6(7) . .
N5 C13 C14 C15 -177.6(4) . .
C13 C14 C15 C16 0.2(8) . .
C14 C15 C16 C17 -2.1(8) . .
C14 C15 C16 N4 178.0(4) . .
N4 N4 C16 C15 179.6(5) 3_455 .
N4 N4 C16 C17 -0.3(8) 3_455 .
C15 C16 C17 C18 2.3(8) . .
N4 C16 C17 C18 -177.9(5) . .
C14 C13 C18 C17 -1.5(8) . .
N5 C13 C18 C17 177.8(4) . .
C16 C17 C18 C13 -0.5(8) . .
Cd1 O1 C19 O2 -8.4(5) . .
Cd1 O1 C19 C20 169.3(4) . .
Cd1 O2 C19 O1 8.1(5) . .
Cd1 O2 C19 C20 -169.6(4) . .
N1 Cd1 C19 O1 6.8(3) . .
O4 Cd1 C19 O1 -146.0(2) . .
N6 Cd1 C19 O1 105.4(3) . .
O3 Cd1 C19 O1 -86.6(3) . .
O2 Cd1 C19 O1 -171.9(5) . .
C40 Cd1 C19 O1 -112.4(3) . .
N1 Cd1 C19 O2 178.7(3) . .
O4 Cd1 C19 O2 25.9(3) . .
N6 Cd1 C19 O2 -82.6(3) . .
O1 Cd1 C19 O2 171.9(5) . .
O3 Cd1 C19 O2 85.3(3) . .
C40 Cd1 C19 O2 59.5(3) . .
N1 Cd1 C19 C20 -76(2) . .
O4 Cd1 C19 C20 131(2) . .
N6 Cd1 C19 C20 23(2) . .
O1 Cd1 C19 C20 -83(2) . .
O3 Cd1 C19 C20 -170(2) . .
O2 Cd1 C19 C20 105(2) . .
C40 Cd1 C19 C20 165(2) . .
O1 C19 C20 C21 -159.2(5) . .
O2 C19 C20 C21 18.6(7) . .
Cd1 C19 C20 C21 -82(2) . .
O1 C19 C20 C25 15.1(7) . .
O2 C19 C20 C25 -167.1(4) . .
Cd1 C19 C20 C25 93(2) . .
C25 C20 C21 C22 1.2(7) . .
C19 C20 C21 C22 175.6(5) . .
C20 C21 C22 C23 -1.6(7) . .
C21 C22 C23 C24 1.7(7) . .
C21 C22 C23 C26 -178.8(4) . .
C22 C23 C24 C25 -1.4(7) . .
C26 C23 C24 C25 179.0(5) . .
C23 C24 C25 C20 1.0(8) . .
C21 C20 C25 C24 -0.9(7) . .
C19 C20 C25 C24 -175.4(5) . .
C24 C23 C26 C31 -67.2(6) . .
C22 C23 C26 C31 113.3(5) . .
C24 C23 C26 C27 111.5(5) . .
C22 C23 C26 C27 -68.0(6) . .
C31 C26 C27 C28 0.9(6) . .
C23 C26 C27 C28 -177.8(4) . .
C31 C26 C27 C32 179.5(4) . .
C23 C26 C27 C32 0.8(7) . .
C26 C27 C28 C29 -0.2(7) . .
C32 C27 C28 C29 -178.9(4) . .
C27 C28 C29 C30 -0.4(7) . .
C27 C28 C29 C34 -179.3(4) . .
C28 C29 C30 C31 0.3(6) . .
C34 C29 C30 C31 179.2(4) . .
C28 C29 C30 C33 -178.8(4) . .
C34 C29 C30 C33 0.1(7) . .
C27 C26 C31 C30 -1.0(7) . .
C23 C26 C31 C30 177.7(4) . .
C29 C30 C31 C26 0.4(7) . .
C33 C30 C31 C26 179.5(4) . .
C28 C29 C34 C39 -121.2(5) . .
C30 C29 C34 C39 59.9(6) . .
C28 C29 C34 C35 55.5(6) . .
C30 C29 C34 C35 -123.4(5) . .
C39 C34 C35 C36 1.1(7) . .
C29 C34 C35 C36 -175.6(4) . .
C34 C35 C36 C37 -1.6(7) . .
C35 C36 C37 C38 1.0(7) . .
C35 C36 C37 C40 -179.9(4) . 4_466
C36 C37 C38 C39 -0.1(7) . .
C40 C37 C38 C39 -179.2(4) 4_466 .
C35 C34 C39 C38 -0.1(7) . .
C29 C34 C39 C38 176.6(4) . .
C37 C38 C39 C34 -0.4(8) . .
Cd1 O3 C40 O4 2.7(5) . .
Cd1 O3 C40 C37 -178.2(4) . 4_665
Cd1 O4 C40 O3 -2.8(5) . .
Cd1 O4 C40 C37 178.0(4) . 4_665
N1 Cd1 C40 O3 -65.5(3) . .
O4 Cd1 C40 O3 177.3(5) . .
N6 Cd1 C40 O3 -176.7(2) . .
O1 Cd1 C40 O3 30.6(3) . .
O2 Cd1 C40 O3 88.2(3) . .
C19 Cd1 C40 O3 63.6(3) . .
N1 Cd1 C40 O4 117.2(3) . .
N6 Cd1 C40 O4 5.9(4) . .
O1 Cd1 C40 O4 -146.7(3) . .
O3 Cd1 C40 O4 -177.3(5) . .
O2 Cd1 C40 O4 -89.1(3) . .
C19 Cd1 C40 O4 -113.8(3) . .
N1 Cd1 C40 C37 84(6) . 4_665
O4 Cd1 C40 C37 -33(6) . 4_665
N6 Cd1 C40 C37 -27(6) . 4_665
O1 Cd1 C40 C37 -179(100) . 4_665
O3 Cd1 C40 C37 150(6) . 4_665
O2 Cd1 C40 C37 -122(6) . 4_665
C19 Cd1 C40 C37 -146(6) . 4_665
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 0.048 0.250 0.006 355 114 ' '
2 -0.048 0.750 -0.030 355 114 ' '
