#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:06:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180529 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/98/7219850.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_7219850
loop_
_publ_author_name
'Calahorro, Antonio J.'
'San Sebastián, Eider'
'Salinas-Castillo, Alfonso'
'Seco, Jose M.'
'Mendicute-Fierro, Claudio'
'Fernández, Belén'
'Rodríguez-Diéguez, Antonio'
_publ_section_title
;
 Effect of π--π stacking interactions on the emission properties of
 cadmium metal--organic frameworks based on
 1,4-bis(4-pyridyl)-2,3-diaza-1,3-butadiene
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3659
_journal_paper_doi               10.1039/C5CE00010F
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C52 H67 Cd3 N16 O24'
_chemical_formula_weight         1637.42
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-01 deposited with the CCDC.
2015-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 131.263(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   46.64(7)
_cell_length_b                   12.447(18)
_cell_length_c                   31.37(4)
_cell_measurement_reflns_used    1089
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.93
_cell_measurement_theta_min      2.32
_cell_volume                     13689(3)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker ApexII'
_computing_data_reduction        'Bruker Apex II'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker D8 Venture'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0981
_diffrn_reflns_av_sigmaI/netI    0.1136
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            17426
_diffrn_reflns_theta_full        20.55
_diffrn_reflns_theta_max         20.55
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    1.009
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.470
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             6616
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
;
_refine_diff_density_max         6.241
_refine_diff_density_min         -1.410
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         6718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0898
_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)+(0.1650P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2432
_refine_ls_wR_factor_ref         0.2685
_reflns_number_gt                4336
_reflns_number_total             6718
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00010f2.cif
_cod_data_source_block           nsqem_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/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
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 7219850--7219856.cif.
;
_cod_original_cell_volume        13692(33)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7219850
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.37754(4) -0.37393(10) 0.39546(5) 0.0193(4) Uani 1 1 d .
Cd2 Cd 0.08689(3) -0.53199(10) 0.07084(5) 0.0198(4) Uani 1 1 d .
Cd3 Cd 0.13959(3) -0.19511(10) 0.12080(5) 0.0194(4) Uani 1 1 d .
C1A C 0.0580(6) -0.5533(15) -0.0550(8) 0.034(5) Uiso 1 1 d .
H1A H 0.0349 -0.5409 -0.0639 0.041 Uiso 1 1 calc R
C1B C 0.1253(6) -0.5710(14) 0.2033(8) 0.031(5) Uani 1 1 d .
H1B H 0.1468 -0.5842 0.2078 0.037 Uiso 1 1 calc R
C1C C 0.3461(5) -0.3485(15) 0.2699(8) 0.030(5) Uani 1 1 d .
H1C H 0.3290 -0.3036 0.2672 0.036 Uiso 1 1 calc R
C1D C 0.2361(6) -0.5237(18) 0.1002(10) 0.048(6) Uani 1 1 d .
H1D H 0.2379 -0.5075 0.1308 0.058 Uiso 1 1 calc R
C1E C 0.1615(5) -0.4505(15) 0.1432(7) 0.017(4) Uiso 1 1 d .
C1F C 0.4382(5) -0.5976(15) 0.4715(7) 0.020(4) Uiso 1 1 d .
C2A C 0.0581(5) -0.570(2) -0.0998(8) 0.056(7) Uani 1 1 d .
H2A H 0.0354 -0.5653 -0.1373 0.067 Uiso 1 1 calc R
C2B C 0.1280(6) -0.5874(17) 0.2513(9) 0.040(6) Uani 1 1 d .
H2B H 0.1509 -0.6066 0.2866 0.048 Uiso 1 1 calc R
C2C C 0.3404(5) -0.3680(15) 0.2214(8) 0.032(5) Uani 1 1 d .
H2C H 0.3205 -0.3340 0.1877 0.039 Uiso 1 1 calc R
C2D C 0.2386(5) -0.4421(17) 0.0737(8) 0.039(6) Uani 1 1 d .
H2D H 0.2417 -0.3718 0.0862 0.047 Uiso 1 1 calc R
C2E C 0.2034(5) -0.4206(16) 0.1868(7) 0.034(5) Uani 1 1 d .
H2E1 H 0.2061 -0.3627 0.2099 0.040 Uiso 1 1 calc R
H2E2 H 0.2111 -0.3926 0.1668 0.040 Uiso 1 1 calc R
C2F C 0.4740(5) -0.5862(16) 0.5326(8) 0.037(5) Uani 1 1 d .
H2F1 H 0.4669 -0.5822 0.5556 0.044 Uiso 1 1 calc R
H2F2 H 0.4863 -0.5190 0.5372 0.044 Uiso 1 1 calc R
C3A C 0.0928(5) -0.5928(15) -0.0873(7) 0.026(5) Uiso 1 1 d .
C3B C 0.0954(6) -0.5738(17) 0.2430(8) 0.043(6) Uani 1 1 d .
C3C C 0.3644(5) -0.4388(14) 0.2225(7) 0.021(4) Uani 1 1 d .
C3D C 0.2365(5) -0.4632(15) 0.0268(7) 0.024(5) Uani 1 1 d .
C3E C 0.2315(5) -0.5104(13) 0.2268(7) 0.020(4) Uani 1 1 d .
H3E1 H 0.2232 -0.5426 0.2452 0.024 Uiso 1 1 calc R
H3E2 H 0.2310 -0.5657 0.2046 0.024 Uiso 1 1 calc R
C3F C 0.5041(5) -0.6821(15) 0.5561(8) 0.037(5) Uani 1 1 d .
H3F1 H 0.5255 -0.6714 0.5962 0.044 Uiso 1 1 calc R
H3F2 H 0.4921 -0.7499 0.5516 0.044 Uiso 1 1 calc R
C4A C 0.1269(5) -0.5985(15) -0.0295(8) 0.033(5) Uani 1 1 d .
H4A H 0.1504 -0.6131 -0.0189 0.039 Uiso 1 1 calc R
C4B C 0.0627(6) -0.5393(17) 0.1914(9) 0.049(6) Uani 1 1 d .
H4B H 0.0406 -0.5288 0.1856 0.059 Uiso 1 1 calc R
C4C C 0.3956(5) -0.4821(14) 0.2749(7) 0.021(4) Uiso 1 1 d .
H4C H 0.4133 -0.5252 0.2782 0.026 Uiso 1 1 calc R
C4D C 0.2317(5) -0.5702(16) 0.0110(9) 0.040(6) Uani 1 1 d .
H4D H 0.2294 -0.5883 -0.0199 0.048 Uiso 1 1 calc R
C4E C 0.2721(4) -0.4700(13) 0.2718(7) 0.021(4) Uani 1 1 d .
H4E1 H 0.2806 -0.4406 0.2531 0.025 Uiso 1 1 calc R
H4E2 H 0.2721 -0.4119 0.2924 0.025 Uiso 1 1 calc R
C4F C 0.5187(5) -0.6863(14) 0.5235(7) 0.025(5) Uiso 1 1 d .
H4F1 H 0.4969 -0.6892 0.4831 0.030 Uiso 1 1 calc R
H4F2 H 0.5326 -0.6207 0.5310 0.030 Uiso 1 1 calc R
C5A C 0.1230(5) -0.5805(15) 0.0115(7) 0.026(5) Uani 1 1 d .
H5A H 0.1449 -0.5869 0.0495 0.031 Uiso 1 1 calc R
C5B C 0.0628(5) -0.5198(17) 0.1471(8) 0.037(5) Uani 1 1 d .
H5B H 0.0407 -0.4935 0.1128 0.045 Uiso 1 1 calc R
C5C C 0.3994(5) -0.4597(15) 0.3207(8) 0.032(5) Uiso 1 1 d .
H5C H 0.4196 -0.4921 0.3548 0.038 Uiso 1 1 calc R
C5D C 0.2302(5) -0.6523(17) 0.0404(9) 0.040(6) Uani 1 1 d .
H5D H 0.2286 -0.7236 0.0301 0.048 Uiso 1 1 calc R
C5E C 0.3003(5) -0.5535(15) 0.3137(7) 0.022(4) Uiso 1 1 d .
C5F C 0.5437(6) -0.7795(16) 0.5393(8) 0.031(5) Uani 1 1 d .
C6A C 0.0920(6) -0.6150(17) -0.1335(8) 0.037(5) Uani 1 1 d .
H6A H 0.0693 -0.6072 -0.1708 0.044 Uiso 1 1 calc R
C6B C 0.0937(6) -0.5942(17) 0.2881(8) 0.038(5) Uani 1 1 d .
H6B H 0.0736 -0.5694 0.2849 0.046 Uiso 1 1 calc R
C6C C 0.3579(6) -0.4619(17) 0.1705(9) 0.043(6) Uani 1 1 d .
H6C H 0.3371 -0.4309 0.1364 0.052 Uiso 1 1 calc R
C6D C 0.2407(5) -0.3825(15) -0.0019(8) 0.031(5) Uani 1 1 d .
H6D H 0.2365 -0.4000 -0.0344 0.038 Uiso 1 1 calc R
C7A C 0.1462(5) -0.6983(14) -0.1649(7) 0.022(4) Uiso 1 1 d .
H7A H 0.1695 -0.7040 -0.1280 0.027 Uiso 1 1 calc R
C7B C 0.1440(5) -0.7170(17) 0.4163(8) 0.039(6) Uani 1 1 d .
H7B H 0.1646 -0.7399 0.4201 0.046 Uiso 1 1 calc R
C7C C 0.3946(6) -0.5824(18) 0.1211(9) 0.046(6) Uani 1 1 d .
H7C H 0.4165 -0.6077 0.1560 0.055 Uiso 1 1 calc R
C8A C 0.1735(5) -0.7812(15) -0.2492(8) 0.030(5) Uani 1 1 d .
H8A H 0.1959 -0.7998 -0.2412 0.036 Uiso 1 1 calc R
C8B C 0.1139(6) -0.2715(15) 0.0029(9) 0.039(6) Uani 1 1 d .
H8B H 0.0941 -0.2979 0.0000 0.046 Uiso 1 1 calc R
C8C C 0.4168(5) -0.3603(15) 0.5272(8) 0.033(5) Uani 1 1 d .
H8C H 0.4382 -0.3444 0.5317 0.040 Uiso 1 1 calc R
C9A C 0.1755(5) -0.7555(16) -0.2025(8) 0.034(5) Uani 1 1 d .
H9A H 0.1985 -0.7592 -0.1653 0.040 Uiso 1 1 calc R
C9B C 0.1138(6) -0.2928(17) -0.0413(8) 0.043(6) Uani 1 1 d .
H9B H 0.0937 -0.3308 -0.0731 0.052 Uiso 1 1 calc R
C9C C 0.4210(6) -0.3709(15) 0.5746(8) 0.034(5) Uani 1 1 d .
H9C H 0.4448 -0.3594 0.6103 0.041 Uiso 1 1 calc R
C10A C 0.1430(5) -0.7257(15) -0.2140(8) 0.026(5) Uani 1 1 d .
C10B C 0.1432(5) -0.2581(16) -0.0381(8) 0.032(5) Uani 1 1 d .
C10C C 0.3898(5) -0.3990(16) 0.5696(8) 0.031(5) Uani 1 1 d .
C11A C 0.1091(5) -0.7211(14) -0.2713(7) 0.026(5) Uani 1 1 d .
H11A H 0.0866 -0.6987 -0.2804 0.031 Uiso 1 1 calc R
C11B C 0.1727(5) -0.1990(16) 0.0093(8) 0.032(5) Uani 1 1 d .
H11B H 0.1930 -0.1730 0.0131 0.039 Uiso 1 1 calc R
C11C C 0.3554(5) -0.4129(16) 0.5147(8) 0.032(5) Uani 1 1 d .
H11C H 0.3338 -0.4308 0.5091 0.039 Uiso 1 1 calc R
C12A C 0.1087(5) -0.7496(15) -0.3146(8) 0.030(5) Uani 1 1 d .
H12A H 0.0858 -0.7480 -0.3520 0.035 Uiso 1 1 calc R
C12B C 0.1705(5) -0.1812(14) 0.0502(7) 0.024(5) Uani 1 1 d .
H12B H 0.1904 -0.1426 0.0820 0.029 Uiso 1 1 calc R
C12C C 0.3527(5) -0.4014(14) 0.4709(8) 0.027(5) Uiso 1 1 d .
H12C H 0.3291 -0.4138 0.4352 0.032 Uiso 1 1 calc R
N1A N 0.0906(4) -0.5554(11) 0.0004(6) 0.022(4) Uani 1 1 d .
N1B N 0.0929(4) -0.5372(11) 0.1519(6) 0.024(4) Uiso 1 1 d .
N1C N 0.3757(4) -0.3922(11) 0.3217(6) 0.018(3) Uiso 1 1 d .
N1D N 0.2310(5) -0.6293(13) 0.0832(7) 0.037(4) Uani 1 1 d .
N1N N 0.4823(7) -0.705(2) 0.3622(12) 0.102(9) Uiso 1 1 d .
N2A N 0.1218(5) -0.6447(13) -0.1241(6) 0.033(4) Uani 1 1 d .
N2B N 0.1220(5) -0.6488(15) 0.3324(7) 0.047(5) Uani 1 1 d .
N2C N 0.3799(5) -0.5232(14) 0.1714(6) 0.047(5) Uani 1 1 d .
N2D N 0.2503(5) -0.2852(14) 0.0181(7) 0.039(4) Uani 1 1 d .
N2N N 0.2572(5) -0.9932(17) 0.1172(7) 0.049(5) Uani 1 1 d .
N3A N 0.1151(4) -0.6651(12) -0.1745(6) 0.028(4) Uiso 1 1 d .
N3B N 0.1171(5) -0.6647(14) 0.3723(7) 0.042(5) Uiso 1 1 d .
N3C N 0.3695(5) -0.5327(14) 0.1185(7) 0.047(5) Uani 1 1 d .
N4A N 0.1411(4) -0.7797(11) -0.3034(6) 0.018(3) Uiso 1 1 d .
N4B N 0.1414(4) -0.2151(12) 0.0486(6) 0.030(4) Uani 1 1 d .
N4C N 0.3825(4) -0.3722(11) 0.4738(6) 0.025(4) Uani 1 1 d .
O1E O 0.1364(3) -0.3785(9) 0.1159(5) 0.025(3) Uani 1 1 d .
O1F O 0.4219(3) -0.5114(10) 0.4434(5) 0.033(3) Uani 1 1 d .
O1W O 0.3269(3) -0.2582(9) 0.3469(5) 0.024(3) Uani 1 1 d .
O2E O 0.1536(3) -0.5502(8) 0.1361(4) 0.014(3) Uani 1 1 d .
O2F O 0.4249(3) -0.6911(9) 0.4496(5) 0.024(3) Uani 1 1 d .
O2W O 0.0464(3) -0.3927(10) 0.0293(5) 0.039(4) Uani 1 1 d .
O3E O 0.3357(3) -0.5197(9) 0.3566(5) 0.023(3) Uani 1 1 d .
O3F O 0.5798(3) -0.7681(9) 0.5675(4) 0.022(3) Uani 1 1 d .
O4E O 0.2072(3) -0.1525(9) 0.1919(4) 0.019(3) Uani 1 1 d .
O4F O 0.5296(3) -0.8749(9) 0.5259(5) 0.027(3) Uani 1 1 d .
O4N O 0.2453(4) -0.9828(11) 0.1440(6) 0.052(4) Uani 1 1 d .
O5N O 0.2546(4) -0.9171(12) 0.0887(6) 0.051(4) Uani 1 1 d .
O6N O 0.2696(5) -1.0875(13) 0.1173(6) 0.055(4) Uani 1 1 d .
O1N O 0.4850(6) -0.788(2) 0.3796(10) 0.123(8) Uiso 1 1 d .
O2N O 0.4770(6) -0.623(2) 0.3775(9) 0.122(8) Uiso 1 1 d .
O3N O 0.4844(8) -0.693(3) 0.3272(13) 0.177(12) Uiso 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
N1C Cd1 O1W 93.2(4) . .
N1C Cd1 N4C 174.2(5) . .
O1W Cd1 N4C 92.1(4) . .
N1C Cd1 O1F 90.3(5) . .
O1W Cd1 O1F 170.3(4) . .
N4C Cd1 O1F 84.1(5) . .
N1C Cd1 O3F 91.7(4) . 5_646
O1W Cd1 O3F 91.2(4) . 5_646
N4C Cd1 O3F 90.5(4) . 5_646
O1F Cd1 O3F 97.7(4) . 5_646
N1C Cd1 O3E 86.1(4) . .
O1W Cd1 O3E 90.1(4) . .
N4C Cd1 O3E 91.5(4) . .
O1F Cd1 O3E 81.1(4) . .
O3F Cd1 O3E 177.5(4) 5_646 .
O2W Cd2 O4F 81.1(4) . 8_435
O2W Cd2 N1A 96.1(5) . .
O4F Cd2 N1A 97.8(4) 8_435 .
O2W Cd2 O2E 134.8(4) . .
O4F Cd2 O2E 143.6(4) 8_435 .
N1A Cd2 O2E 86.0(4) . .
O2W Cd2 N1B 95.9(5) . .
O4F Cd2 N1B 85.0(4) 8_435 .
N1A Cd2 N1B 168.0(5) . .
O2E Cd2 N1B 84.9(4) . .
O2W Cd2 O3F 135.0(4) . 8_435
O4F Cd2 O3F 54.3(4) 8_435 8_435
N1A Cd2 O3F 85.8(4) . 8_435
O2E Cd2 O3F 90.2(4) . 8_435
N1B Cd2 O3F 86.4(4) . 8_435
O2W Cd2 O1E 81.5(4) . .
O4F Cd2 O1E 161.3(4) 8_435 .
N1A Cd2 O1E 90.7(4) . .
O2E Cd2 O1E 53.3(4) . .
N1B Cd2 O1E 90.2(4) . .
O3F Cd2 O1E 143.5(4) 8_435 .
O2F Cd3 O1E 88.3(4) 4 .
O2F Cd3 N4B 86.1(5) 4 .
O1E Cd3 N4B 82.6(5) . .
O2F Cd3 O3E 110.1(4) 4 4
O1E Cd3 O3E 161.0(4) . 4
N4B Cd3 O3E 93.9(5) . 4
O2F Cd3 N4A 97.1(4) 4 6_546
O1E Cd3 N4A 83.8(4) . 6_546
N4B Cd3 N4A 165.9(5) . 6_546
O3E Cd3 N4A 97.8(4) 4 6_546
O2F Cd3 O4E 166.0(4) 4 .
O1E Cd3 O4E 105.5(4) . .
N4B Cd3 O4E 93.4(4) . .
O3E Cd3 O4E 55.9(4) 4 .
N4A Cd3 O4E 86.8(4) 6_546 .
O2F Cd3 C5E 139.0(5) 4 4
O1E Cd3 C5E 132.7(5) . 4
N4B Cd3 C5E 97.0(5) . 4
O3E Cd3 C5E 29.0(5) 4 4
N4A Cd3 C5E 89.6(5) 6_546 4
O4E Cd3 C5E 27.2(4) . 4
N1A C1A C2A 121.9(17) . .
N1B C1B C2B 122.9(16) . .
N1C C1C C2C 123.2(18) . .
C2D C1D N1D 122(2) . .
O1E C1E O2E 122.8(15) . .
O1E C1E C2E 120.4(16) . .
O2E C1E C2E 116.8(15) . .
O1F C1F O2F 122.4(16) . .
O1F C1F C2F 117.2(17) . .
O2F C1F C2F 120.4(16) . .
C3A C2A C1A 120.1(17) . .
C3B C2B C1B 117.6(18) . .
C1C C2C C3C 120.7(18) . .
C1D C2D C3D 120.9(19) . .
C1E C2E C3E 117.0(16) . .
C1F C2F C3F 114.5(16) . .
C4A C3A C2A 118.3(17) . .
C4A C3A C6A 122.4(16) . .
C2A C3A C6A 119.2(17) . .
C4B C3B C2B 119.8(19) . .
C4B C3B C6B 117.3(19) . .
C2B C3B C6B 123.0(18) . .
C4C C3C C2C 117.7(16) . .
C4C C3C C6C 121.3(17) . .
C2C C3C C6C 120.9(17) . .
C4D C3D C2D 115.3(17) . .
C4D C3D C6D 120.2(17) . .
C2D C3D C6D 124.4(17) . .
C4E C3E C2E 112.7(14) . .
C4F C3F C2F 110.7(15) . .
C3A C4A C5A 116.2(16) . .
C3B C4B C5B 119.3(19) . .
C5C C4C C3C 118.2(17) . .
C3D C4D C5D 121.9(19) . .
C5E C4E C3E 114.9(15) . .
C5F C4F C3F 113.5(14) . .
N1A C5A C4A 126.2(16) . .
N1B C5B C4B 123.3(18) . .
C4C C5C N1C 126.3(17) . .
N1D C5D C4D 121.1(19) . .
O4E C5E O3E 119.6(15) 4_545 .
O4E C5E C4E 123.4(16) 4_545 .
O3E C5E C4E 116.8(16) . .
O4E C5E Cd3 62.0(9) 4_545 4_545
O3E C5E Cd3 58.4(8) . 4_545
C4E C5E Cd3 165.6(12) . 4_545
O4F C5F O3F 118.7(17) . .
O4F C5F C4F 119.5(18) . .
O3F C5F C4F 121.8(18) . .
N2A C6A C3A 121.2(17) . .
N2B C6B C3B 116.6(18) . .
N2C C6C C3C 121.4(19) . .
N2D C6D C3D 119.6(18) . .
N3A C7A C10A 119.0(16) . .
N3B C7B C10B 121.1(17) . 6_546
N3C C7C C10C 122(2) . 6_545
N4A C8A C9A 123.5(16) . .
N4B C8B C9B 122.4(18) . .
N4C C8C C9C 122.3(17) . .
C10A C9A C8A 118.6(17) . .
C10B C9B C8B 120.9(18) . .
C8C C9C C10C 120.5(18) . .
C9A C10A C11A 117.8(16) . .
C9A C10A C7A 117.1(16) . .
C11A C10A C7A 125.1(16) . .
C9B C10B C11B 118.4(17) . .
C9B C10B C7B 121.3(18) . 6_545
C11B C10B C7B 120.2(17) . 6_545
C11C C10C C9C 115.8(17) . .
C11C C10C C7C 123.3(17) . 6_546
C9C C10C C7C 120.8(17) . 6_546
C12A C11A C10A 121.0(16) . .
C12B C11B C10B 117.0(16) . .
C12C C11C C10C 121.6(18) . .
N4A C12A C11A 121.5(16) . .
C11B C12B N4B 126.2(16) . .
C11C C12C N4C 124.5(18) . .
C5A N1A C1A 117.2(15) . .
C5A N1A Cd2 123.5(11) . .
C1A N1A Cd2 119.0(12) . .
C5B N1B C1B 116.9(15) . .
C5B N1B Cd2 120.4(12) . .
C1B N1B Cd2 122.2(11) . .
C1C N1C C5C 113.7(15) . .
C1C N1C Cd1 120.1(11) . .
C5C N1C Cd1 125.5(11) . .
C5D N1D C1D 118.2(17) . .
O1N N1N O3N 121(4) . .
O1N N1N O2N 124(3) . .
O3N N1N O2N 115(3) . .
C6A N2A N3A 112.9(15) . .
C6B N2B N3B 111.6(16) . .
C6C N2C N3C 112.7(16) . .
C6D N2D N2D 111.8(19) . 7_545
O5N N2N O4N 121(2) . .
O5N N2N O6N 121.1(18) . .
O4N N2N O6N 118.0(17) . .
C7A N3A N2A 113.3(14) . .
C7B N3B N2B 114.0(17) . .
C7C N3C N2C 112.3(17) . .
C8A N4A C12A 117.5(15) . .
C8A N4A Cd3 122.7(11) . 6_545
C12A N4A Cd3 119.2(11) . 6_545
C8B N4B C12B 115.1(16) . .
C8B N4B Cd3 118.4(12) . .
C12B N4B Cd3 126.2(11) . .
C8C N4C C12C 115.2(15) . .
C8C N4C Cd1 121.4(11) . .
C12C N4C Cd1 122.5(12) . .
C1E O1E Cd3 132.4(11) . .
C1E O1E Cd2 86.7(10) . .
Cd3 O1E Cd2 140.4(5) . .
C1F O1F Cd1 160.3(11) . .
C1E O2E Cd2 97.2(9) . .
C1F O2F Cd3 113.8(10) . 4_545
C5E O3E Cd1 145.4(11) . .
C5E O3E Cd3 92.6(10) . 4_545
Cd1 O3E Cd3 119.4(5) . 4_545
C5F O3F Cd1 136.5(12) . 5_646
C5F O3F Cd2 89.8(11) . 8_536
Cd1 O3F Cd2 133.7(5) 5_646 8_536
C5E O4E Cd3 90.7(10) 4 .
C5F O4F Cd2 97.2(11) . 8_536
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1C 2.269(13) .
Cd1 O1W 2.287(11) .
Cd1 N4C 2.311(15) .
Cd1 O1F 2.318(12) .
Cd1 O3F 2.321(12) 5_646
Cd1 O3E 2.333(12) .
Cd2 O2W 2.241(13) .
Cd2 O4F 2.345(12) 8_435
Cd2 N1A 2.348(14) .
Cd2 O2E 2.349(10) .
Cd2 N1B 2.370(14) .
Cd2 O3F 2.503(12) 8_435
Cd2 O1E 2.583(12) .
Cd3 O2F 2.272(11) 4
Cd3 O1E 2.286(12) .
Cd3 N4B 2.336(16) .
Cd3 O3E 2.349(11) 4
Cd3 N4A 2.352(13) 6_546
Cd3 O4E 2.433(11) .
Cd3 C5E 2.754(18) 4
C1A N1A 1.36(2) .
C1A C2A 1.42(3) .
C1B N1B 1.36(2) .
C1B C2B 1.44(2) .
C1C N1C 1.37(2) .
C1C C2C 1.38(2) .
C1D C2D 1.37(3) .
C1D N1D 1.38(3) .
C1E O1E 1.259(19) .
C1E O2E 1.272(19) .
C1E C2E 1.52(2) .
C1F O1F 1.27(2) .
C1F O2F 1.29(2) .
C1F C2F 1.50(2) .
C2A C3A 1.42(3) .
C2B C3B 1.37(3) .
C2C C3C 1.41(2) .
C2D C3D 1.43(2) .
C2E C3E 1.54(2) .
C2F C3F 1.60(2) .
C3A C4A 1.42(2) .
C3A C6A 1.45(2) .
C3B C4B 1.37(3) .
C3B C6B 1.49(3) .
C3C C4C 1.40(2) .
C3C C6C 1.48(3) .
C3D C4D 1.39(3) .
C3D C6D 1.44(2) .
C3E C4E 1.52(2) .
C3F C4F 1.56(2) .
C4A C5A 1.43(2) .
C4B C5B 1.42(3) .
C4C C5C 1.36(2) .
C4D C5D 1.41(3) .
C4E C5E 1.50(2) .
C4F C5F 1.48(2) .
C5A N1A 1.34(2) .
C5B N1B 1.33(2) .
C5C N1C 1.41(2) .
C5D N1D 1.35(2) .
C5E O4E 1.26(2) 4_545
C5E O3E 1.34(2) .
C5E Cd3 2.754(18) 4_545
C5F O4F 1.29(2) .
C5F O3F 1.29(2) .
C6A N2A 1.27(2) .
C6B N2B 1.31(2) .
C6C N2C 1.27(2) .
C6D N2D 1.30(2) .
C7A N3A 1.34(2) .
C7A C10A 1.48(2) .
C7B N3B 1.27(2) .
C7B C10B 1.49(3) 6_546
C7C N3C 1.28(2) .
C7C C10C 1.49(3) 6_545
C8A N4A 1.34(2) .
C8A C9A 1.44(2) .
C8B N4B 1.33(2) .
C8B C9B 1.41(3) .
C8C N4C 1.36(2) .
C8C C9C 1.37(2) .
C9A C10A 1.36(2) .
C9B C10B 1.38(3) .
C9C C10C 1.40(3) .
C10A C11A 1.41(2) .
C10B C11B 1.40(2) .
C10B C7B 1.49(3) 6_545
C10C C11C 1.39(2) .
C10C C7C 1.49(3) 6_546
C11A C12A 1.39(2) .
C11B C12B 1.37(2) .
C11C C12C 1.31(2) .
C12A N4A 1.36(2) .
C12B N4B 1.39(2) .
C12C N4C 1.38(2) .
N1N O1N 1.13(3) .
N1N O3N 1.18(3) .
N1N O2N 1.22(3) .
N2A N3A 1.42(2) .
N2B N3B 1.43(2) .
N2C N3C 1.39(2) .
N2D N2D 1.42(3) 7_545
N2N O5N 1.25(2) .
N2N O4N 1.29(2) .
N2N O6N 1.31(2) .
N4A Cd3 2.352(13) 6_545
O2F Cd3 2.272(11) 4_545
O3E Cd3 2.349(11) 4_545
O3F Cd1 2.321(12) 5_646
O3F Cd2 2.503(12) 8_536
O4E C5E 1.26(2) 4
O4F Cd2 2.345(12) 8_536
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 0.789 0.250 341 71 ' '
2 1.000 0.289 0.250 341 71 ' '
3 0.261 0.755 0.181 19 10 ' '
4 0.761 0.255 0.181 19 10 ' '
5 0.239 0.255 0.319 19 9 ' '
6 0.739 0.755 0.319 19 9 ' '
7 0.500 0.211 0.750 341 71 ' '
8 1.000 0.711 0.750 341 71 ' '
9 0.261 0.245 0.681 19 10 ' '
10 0.761 0.745 0.681 19 10 ' '
11 0.239 0.745 0.819 19 9 ' '
12 0.739 0.245 0.819 19 9 ' '
