#------------------------------------------------------------------------------
#$Date: 2019-11-12 03:59:25 +0200 (Tue, 12 Nov 2019) $
#$Revision: 227495 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/43/4514392.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_4514392
loop_
_publ_author_name
'Tian, Dan'
'Liu, Xiao-Jing'
'Feng, Rui'
'Xu, Jia-Li'
'Xu, Jian'
'Chen, Rong-Ying'
'Huang, Ling'
'Bu, Xian-He'
_publ_section_title
;
 Microporous Luminescent Metal-Organic Framework for a Sensitive and
 Selective Fluorescence Sensing of Toxic Mycotoxin in Moldy Sugarcane.
;
_journal_issue                   6
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              5618
_journal_page_last               5625
_journal_paper_doi               10.1021/acsami.7b15764
_journal_volume                  10
_journal_year                    2018
_chemical_formula_sum            'C136 H96 Cd8 Cl0 N40 O48'
_chemical_formula_weight         3957.72
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.952(4)
_cell_length_b                   21.691(4)
_cell_length_c                   31.674(5)
_cell_measurement_reflns_used    130
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.887
_cell_measurement_theta_min      0.86
_cell_volume                     15082(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            98451
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.286
_exptl_absorpt_coefficient_mu    0.602
_exptl_crystal_colour            colourness
_exptl_crystal_density_diffrn    0.872
_exptl_crystal_description       block
_exptl_crystal_F_000             3920
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.964
_refine_diff_density_min         -2.252
_refine_diff_density_rms         0.204
_refine_ls_extinction_coef       0.0042(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     920
_refine_ls_number_reflns         13275
_refine_ls_number_restraints     1158
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1530
_refine_ls_R_factor_gt           0.1383
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1821P)²+281.9546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3751
_refine_ls_wR_factor_ref         0.3841
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10257
_reflns_number_total             13275
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am7b15764_si_002.cif
_cod_data_source_block           y
_cod_depositor_comments          'Adding full bibliography for 4514392.cif.'
_cod_database_code               4514392
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x, y-1/2, z-1/2'
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.89782(3) 0.12917(3) 0.87495(2) 0.0324(3) Uani 1 1 d . . . . .
Cd2 Cd 0.64138(4) 0.12749(4) 0.87536(3) 0.0514(4) Uani 1 1 d . . . . .
N1A N 0.7188(4) 0.1396(7) 0.9264(4) 0.045(3) Uani 0.5 1 d G U P A 1
C1A C 0.7721(6) 0.1396(8) 0.9027(3) 0.042(3) Uani 0.5 1 d G U P A 1
N2A N 0.8276(5) 0.1517(7) 0.9221(3) 0.043(3) Uani 0.5 1 d G U P A 1
C2A C 0.8298(4) 0.1640(7) 0.9651(3) 0.042(3) Uani 0.5 1 d G U P A 1
N3A N 0.7765(5) 0.1641(7) 0.9888(3) 0.047(3) Uani 0.5 1 d G U P A 1
C3A C 0.7210(4) 0.1519(7) 0.9694(3) 0.045(3) Uani 0.5 1 d G U P A 1
C4A C 0.8929(11) 0.1899(12) 1.0260(7) 0.049(3) Uani 0.5 1 d . U P A 1
C5A C 0.9516(10) 0.1706(11) 1.0418(7) 0.047(3) Uani 0.5 1 d . U P A 1
C6A C 0.9638(10) 0.1764(11) 1.0855(7) 0.047(3) Uani 0.5 1 d . U P A 1
C7A C 0.9249(11) 0.2103(12) 1.1108(8) 0.051(3) Uani 0.5 1 d . U P A 1
C8A C 0.8701(11) 0.2311(12) 1.0935(8) 0.054(3) Uani 0.5 1 d . U P A 1
C9A C 0.8524(11) 0.2210(12) 1.0524(8) 0.052(3) Uani 0.5 1 d . U P A 1
C10A C 0.6599(6) 0.1508(9) 1.0347(3) 0.049(3) Uani 0.5 1 d G U P A 1
C11A C 0.5985(6) 0.1495(9) 1.0454(4) 0.053(3) Uani 0.5 1 d G U P A 1
C12A C 0.5812(5) 0.1478(9) 1.0876(4) 0.053(3) Uani 0.5 1 d G U P A 1
C13A C 0.6253(7) 0.1473(9) 1.1191(3) 0.058(3) Uani 0.5 1 d G U P A 1
C14A C 0.6867(6) 0.1485(9) 1.1084(4) 0.058(3) Uani 0.5 1 d G U P A 1
C15A C 0.7040(5) 0.1503(9) 1.0662(4) 0.057(3) Uani 0.5 1 d G U P A 1
C16A C 1.0208(11) 0.1563(12) 1.1011(7) 0.047(3) Uani 0.5 1 d . U P A 1
C17A C 0.5147(11) 0.1409(12) 1.1042(7) 0.049(3) Uani 0.5 1 d . U P A 1
C18A C 0.8597(11) -0.0003(10) 0.8557(7) 0.040(3) Uani 0.5 1 d . U P A 1
C19A C 0.8624(10) 0.0469(9) 0.7888(6) 0.038(3) Uani 0.5 1 d . U P A 1
C20A C 0.8400(11) -0.0517(9) 0.7930(6) 0.038(2) Uani 0.5 1 d . U P A 1
C21A C 0.8080(12) -0.1198(10) 0.7334(6) 0.044(3) Uani 0.5 1 d . U P A 1
C22A C 0.8238(11) -0.1808(9) 0.7197(6) 0.041(3) Uani 0.5 1 d . U P A 1
C23A C 0.8153(11) -0.1973(10) 0.6783(6) 0.045(3) Uani 0.5 1 d . U P A 1
C24A C 0.7962(13) -0.1570(11) 0.6479(7) 0.053(4) Uani 0.5 1 d . U P A 1
C25A C 0.7789(12) -0.0971(11) 0.6620(7) 0.052(4) Uani 0.5 1 d . U P A 1
C26A C 0.7853(13) -0.0769(11) 0.7045(7) 0.053(4) Uani 0.5 1 d . U P A 1
C27A C 0.8750(8) 0.1099(6) 0.7221(3) 0.044(3) Uani 0.5 1 d G U P A 1
C28A C 0.8757(8) 0.1712(5) 0.7094(3) 0.040(3) Uani 0.5 1 d G U P A 1
C29A C 0.8744(8) 0.1858(4) 0.6667(4) 0.042(3) Uani 0.5 1 d G U P A 1
C30A C 0.8725(9) 0.1391(6) 0.6367(3) 0.049(4) Uani 0.5 1 d G U P A 1
C31A C 0.8718(9) 0.0777(5) 0.6494(3) 0.052(4) Uani 0.5 1 d G U P A 1
C32A C 0.8731(9) 0.0631(4) 0.6921(4) 0.051(4) Uani 0.5 1 d G U P A 1
C33A C 0.8306(13) -0.2654(11) 0.6623(7) 0.043(3) Uani 0.5 1 d . U P A 1
C34A C 0.8792(11) 0.2537(10) 0.6535(6) 0.040(3) Uani 0.5 1 d . U P A 1
N4A N 0.8791(8) 0.1752(10) 0.9810(5) 0.046(3) Uani 0.5 1 d . U P A 1
N5A N 0.6731(8) 0.1513(9) 0.9908(5) 0.044(3) Uani 0.5 1 d . U P A 1
N6A N 0.8746(9) 0.0529(8) 0.8287(5) 0.036(3) Uani 0.5 1 d . U P A 1
N7A N 0.8429(9) -0.0025(7) 0.7692(5) 0.038(3) Uani 0.5 1 d . U P A 1
N8A N 0.8455(9) -0.0578(8) 0.8358(5) 0.038(3) Uani 0.5 1 d . U P A 1
N9A N 0.8188(9) -0.1096(8) 0.7771(5) 0.039(3) Uani 0.5 1 d . U P A 1
N10A N 0.8704(9) 0.0994(8) 0.7654(5) 0.042(3) Uani 0.5 1 d . U P A 1
O1A O 1.0621(10) 0.1343(9) 1.0741(6) 0.047(3) Uani 0.5 1 d . U P A 1
O2A O 1.0357(8) 0.1646(9) 1.1384(5) 0.048(3) Uani 0.5 1 d . U P A 1
O3A O 0.5028(7) 0.1502(7) 1.1409(5) 0.043(3) Uani 0.5 1 d . U P A 1
O4A O 0.4771(12) 0.1232(10) 1.0726(7) 0.044(3) Uani 0.5 1 d . U P A 1
O5A O 0.8355(8) -0.3036(7) 0.6921(5) 0.040(3) Uani 0.5 1 d . U P A 1
O6A O 0.8381(8) -0.2736(7) 0.6244(4) 0.045(3) Uani 0.5 1 d . U P A 1
O7A O 0.8786(9) 0.2903(11) 0.6814(7) 0.041(3) Uani 0.5 1 d . U P A 1
O8A O 0.8907(8) 0.2615(7) 0.6157(4) 0.042(3) Uani 0.5 1 d . U P A 1
C1B C 0.7694(11) 0.1134(12) 0.8957(7) 0.045(3) Uani 0.5 1 d . U P A 2
C2B C 0.8192(10) 0.1130(12) 0.9615(6) 0.046(3) Uani 0.5 1 d . U P A 2
C3B C 0.7157(10) 0.0899(12) 0.9604(7) 0.047(3) Uani 0.5 1 d . U P A 2
C4B C 0.8834(7) 0.1224(8) 1.0245(4) 0.053(3) Uani 0.5 1 d G U P A 2
C5B C 0.9431(6) 0.1105(8) 1.0367(4) 0.048(3) Uani 0.5 1 d G U P A 2
C6B C 0.9626(5) 0.1262(8) 1.0770(5) 0.051(3) Uani 0.5 1 d G U P A 2
C7B C 0.9225(7) 0.1538(9) 1.1052(4) 0.055(3) Uani 0.5 1 d G U P A 2
C8B C 0.8628(6) 0.1657(9) 1.0930(4) 0.059(3) Uani 0.5 1 d G U P A 2
C9B C 0.8432(5) 0.1500(9) 1.0527(5) 0.058(3) Uani 0.5 1 d G U P A 2
C16B C 1.0247(12) 0.1171(12) 1.0880(8) 0.051(3) Uani 0.5 1 d . U P A 2
C10B C 0.6520(7) 0.0794(9) 1.0257(3) 0.055(3) Uani 0.5 1 d G U P A 2
C11B C 0.5909(6) 0.0830(9) 1.0367(4) 0.053(3) Uani 0.5 1 d G U P A 2
C12B C 0.5744(5) 0.0917(9) 1.0787(5) 0.055(3) Uani 0.5 1 d G U P A 2
C13B C 0.6191(7) 0.0969(10) 1.1096(3) 0.059(3) Uani 0.5 1 d G U P A 2
C14B C 0.6803(6) 0.0933(10) 1.0985(4) 0.062(3) Uani 0.5 1 d G U P A 2
C15B C 0.6967(5) 0.0845(9) 1.0566(5) 0.060(4) Uani 0.5 1 d G U P A 2
C17B C 0.5099(11) 0.0971(12) 1.0898(7) 0.047(3) Uani 0.5 1 d . U P A 2
C18B C 0.8916(7) -0.0004(5) 0.8466(2) 0.039(2) Uani 0.5 1 d G U P A 2
N6B N 0.9099(7) 0.0544(4) 0.8277(3) 0.038(3) Uani 0.5 1 d G U P A 2
C19B C 0.9201(6) 0.0564(4) 0.7844(3) 0.038(3) Uani 0.5 1 d G U P A 2
N7B N 0.9121(6) 0.0038(5) 0.7601(2) 0.039(3) Uani 0.5 1 d G U P A 2
C20B C 0.8938(6) -0.0510(4) 0.7790(3) 0.037(2) Uani 0.5 1 d G U P A 2
N8B N 0.8835(6) -0.0531(4) 0.8223(3) 0.037(2) Uani 0.5 1 d G U P A 2
C21B C 0.8815(10) -0.1044(9) 0.7145(6) 0.037(3) Uani 0.5 1 d . U P A 2
C22B C 0.8764(11) -0.1695(9) 0.7005(6) 0.040(3) Uani 0.5 1 d . U P A 2
C23B C 0.8750(11) -0.1803(10) 0.6585(6) 0.042(3) Uani 0.5 1 d . U P A 2
C24B C 0.8835(13) -0.1313(10) 0.6262(6) 0.048(4) Uani 0.5 1 d . U P A 2
C25B C 0.8860(12) -0.0711(10) 0.6405(7) 0.048(4) Uani 0.5 1 d . U P A 2
C26B C 0.8850(11) -0.0578(9) 0.6821(6) 0.042(3) Uani 0.5 1 d . U P A 2
C27B C 0.9503(11) 0.1222(9) 0.7251(6) 0.040(3) Uani 0.5 1 d . U P A 2
C28B C 0.9367(11) 0.1797(9) 0.7118(6) 0.040(3) Uani 0.5 1 d . U P A 2
C29B C 0.9467(11) 0.1951(9) 0.6679(6) 0.041(3) Uani 0.5 1 d . U P A 2
C30B C 0.9670(11) 0.1484(9) 0.6409(6) 0.043(3) Uani 0.5 1 d . U P A 2
C31B C 0.9866(12) 0.0887(9) 0.6561(6) 0.046(4) Uani 0.5 1 d . U P A 2
C32B C 0.9768(12) 0.0751(9) 0.6986(6) 0.044(3) Uani 0.5 1 d . U P A 2
C33B C 0.8665(11) -0.2457(10) 0.6449(6) 0.042(3) Uani 0.5 1 d . U P A 2
C34B C 0.9268(11) 0.2554(9) 0.6541(6) 0.041(3) Uani 0.5 1 d . U P A 2
N1B N 0.7078(9) 0.1018(10) 0.9162(6) 0.045(3) Uani 0.5 1 d . U P A 2
N2B N 0.8212(9) 0.1166(9) 0.9162(6) 0.042(3) Uani 0.5 1 d . U P A 2
N3B N 0.7678(8) 0.0937(10) 0.9824(6) 0.048(3) Uani 0.5 1 d . U P A 2
N4B N 0.8727(9) 0.1070(10) 0.9835(6) 0.049(3) Uani 0.5 1 d . U P A 2
N5B N 0.6597(9) 0.0788(10) 0.9778(6) 0.048(3) Uani 0.5 1 d . U P A 2
N9B N 0.8833(8) -0.0966(8) 0.7578(5) 0.037(3) Uani 0.5 1 d . U P A 2
N10B N 0.9400(9) 0.1053(8) 0.7682(5) 0.039(3) Uani 0.5 1 d . U P A 2
O1B O 1.0674(9) 0.1109(9) 1.0621(6) 0.048(3) Uani 0.5 1 d . U P A 2
O2B O 1.0355(8) 0.1318(9) 1.1289(6) 0.048(3) Uani 0.5 1 d . U P A 2
O3B O 0.4975(7) 0.1065(9) 1.1290(5) 0.049(3) Uani 0.5 1 d . U P A 2
O4B O 0.4708(12) 0.1046(10) 1.0637(7) 0.045(4) Uani 0.5 1 d . U P A 2
O5B O 0.8524(9) -0.2875(9) 0.6743(6) 0.044(3) Uani 0.5 1 d . U P A 2
O6B O 0.8729(8) -0.2618(7) 0.6064(4) 0.043(3) Uani 0.5 1 d . U P A 2
O7B O 0.9027(8) 0.2959(10) 0.6802(7) 0.040(3) Uani 0.5 1 d . U P A 2
O8B O 0.9380(8) 0.2720(7) 0.6151(4) 0.045(3) Uani 0.5 1 d . U P A 2
O9 O 0.7695(4) 0.1260(4) 0.8611(3) 0.052(2) Uani 1 1 d . U . . .
O10 O 0.8777(4) -0.0007(3) 0.8897(2) 0.0476(18) Uani 1 1 d . U . . .
O1W O 0.5820(7) 0.0003(7) 0.9789(5) 0.129(5) Uani 1 1 d . . . . .
O2W O 0.7250(6) 0.8281(9) 0.7709(5) 0.127(5) 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'
Cl Cl 0.1484 0.1585 '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
N2B Cd1 N6B 114.2(6) . .
N2B Cd1 O3B 140.3(6) . 6_657
N6B Cd1 O3B 71.8(6) . 6_657
N2A Cd1 N6A 116.3(6) . .
N2B Cd1 O8B 109.3(7) . 3_556
N6B Cd1 O8B 135.6(5) . 3_556
O3B Cd1 O8B 80.8(6) 6_657 3_556
N2B Cd1 O7B 124.5(7) . 3_556
N6B Cd1 O7B 89.9(6) . 3_556
O3B Cd1 O7B 93.7(6) 6_657 3_556
O8B Cd1 O7B 57.2(6) 3_556 3_556
N2A Cd1 O8A 69.5(6) . 3_556
N6A Cd1 O8A 142.0(5) . 3_556
N2A Cd1 O3A 140.5(5) . 6_657
N6A Cd1 O3A 102.7(6) . 6_657
O8A Cd1 O3A 84.3(6) 3_556 6_657
N2A Cd1 O4A 92.8(7) . 6_657
N6A Cd1 O4A 124.7(7) . 6_657
O8A Cd1 O4A 90.9(7) 3_556 6_657
O3A Cd1 O4A 57.5(6) 6_657 6_657
N2A Cd1 O7A 102.0(6) . 3_556
N6A Cd1 O7A 90.6(7) . 3_556
O8A Cd1 O7A 52.7(6) 3_556 3_556
O3A Cd1 O7A 83.2(6) 6_657 3_556
O4A Cd1 O7A 130.0(7) 6_657 3_556
N2B Cd1 O4B 90.1(7) . 6_657
N6B Cd1 O4B 106.4(6) . 6_657
O3B Cd1 O4B 52.4(6) 6_657 6_657
O8B Cd1 O4B 81.6(6) 3_556 6_657
O7B Cd1 O4B 131.7(7) 3_556 6_657
N8A Cd2 O6A 135.8(6) 2_655 4_656
N1B Cd2 O2B 139.9(7) . 6_557
N8A Cd2 N1A 114.4(7) 2_655 .
O6A Cd2 N1A 75.0(6) 4_656 .
N8A Cd2 O1A 125.5(7) 2_655 6_557
O6A Cd2 O1A 95.0(7) 4_656 6_557
N1A Cd2 O1A 93.4(6) . 6_557
N1B Cd2 N8B 115.3(10) . 2_655
O2B Cd2 N8B 76.0(6) 6_557 2_655
N1B Cd2 O5B 125.6(7) . 4_656
O2B Cd2 O5B 89.3(7) 6_557 4_656
N8B Cd2 O5B 94.0(14) 2_655 4_656
N1B Cd2 O6B 102.0(7) . 4_656
O2B Cd2 O6B 81.3(6) 6_557 4_656
N8B Cd2 O6B 141.6(10) 2_655 4_656
O5B Cd2 O6B 54.9(6) 4_656 4_656
N8A Cd2 O2A 105.7(7) 2_655 6_557
O6A Cd2 O2A 82.9(6) 4_656 6_557
N1A Cd2 O2A 138.9(5) . 6_557
O1A Cd2 O2A 54.1(6) 6_557 6_557
N1B Cd2 O1B 85.7(6) . 6_557
O2B Cd2 O1B 54.8(6) 6_557 6_557
N8B Cd2 O1B 107.5(12) 2_655 6_557
O5B Cd2 O1B 129.6(6) 4_656 6_557
O6B Cd2 O1B 83.0(6) 4_656 6_557
N8A Cd2 C33A 110.2(7) 2_655 4_656
O6A Cd2 C33A 26.7(6) 4_656 4_656
N1A Cd2 C33A 92.4(7) . 4_656
O1A Cd2 C33A 114.5(7) 6_557 4_656
O2A Cd2 C33A 81.8(7) 6_557 4_656
C1A N1A C3A 120.0 . .
C1A N1A Cd2 103.7(6) . .
C3A N1A Cd2 135.9(6) . .
O9 C1A N2A 120.6(9) . .
O9 C1A N1A 119.4(9) . .
N2A C1A N1A 120.0 . .
C2A N2A C1A 120.0 . .
C2A N2A Cd1 133.1(6) . .
C1A N2A Cd1 105.8(6) . .
N4A C2A N2A 118.3(12) . .
N4A C2A N3A 121.7(12) . .
N2A C2A N3A 120.0 . .
C2A N3A C3A 120.0 . .
N5A C3A N3A 120.0(12) . .
N5A C3A N1A 120.0(12) . .
N3A C3A N1A 120.0 . .
C9A C4A C5A 120(2) . .
C9A C4A N4A 123(2) . .
C5A C4A N4A 116.7(19) . .
C6A C5A C4A 119(2) . .
C7A C6A C16A 121(2) . .
C7A C6A C5A 120(2) . .
C16A C6A C5A 119(2) . .
C6A C7A C8A 118(2) . .
C9A C8A C7A 124(2) . .
C8A C9A C4A 118(2) . .
C11A C10A C15A 120.0 . .
C11A C10A N5A 115.9(12) . .
C15A C10A N5A 124.0(12) . .
C12A C11A C10A 120.0 . .
C11A C12A C13A 120.0 . .
C11A C12A C17A 125.6(13) . .
C13A C12A C17A 114.2(13) . .
C12A C13A C14A 120.0 . .
C15A C14A C13A 120.0 . .
C14A C15A C10A 120.0 . .
O2A C16A O1A 119(2) . .
O2A C16A C6A 122(2) . .
O1A C16A C6A 119(2) . .
O3A C17A O4A 129(2) . .
O3A C17A C12A 121(2) . .
O4A C17A C12A 110.5(19) . .
O3A C17A Cd1 64.4(12) . 6_557
O4A C17A Cd1 64.4(14) . 6_557
C12A C17A Cd1 174.7(15) . 6_557
O10 C18A N8A 118.9(18) . .
O10 C18A N6A 118.3(18) . .
N8A C18A N6A 118.4(17) . .
N6A C19A N7A 127.7(19) . .
N6A C19A N10A 114.7(18) . .
N7A C19A N10A 117.6(17) . .
N7A C20A N8A 130.3(18) . .
N7A C20A N9A 121.8(16) . .
N8A C20A N9A 107.1(17) . .
C26A C21A N9A 126.4(19) . .
C26A C21A C22A 120.3(19) . .
N9A C21A C22A 113.3(18) . .
C23A C22A C21A 119.6(19) . .
C24A C23A C22A 123(2) . .
C24A C23A C33A 115.6(19) . .
C22A C23A C33A 121.0(19) . .
C23A C24A C25A 116(2) . .
C26A C25A C24A 124(2) . .
C21A C26A C25A 117(2) . .
C28A C27A C32A 120.0 . .
C28A C27A N10A 116.2(11) . .
C32A C27A N10A 123.5(11) . .
C27A C28A C29A 120.0 . .
C30A C29A C28A 120.0 . .
C30A C29A C34A 121.1(10) . .
C28A C29A C34A 118.8(10) . .
C29A C30A C31A 120.0 . .
C30A C31A C32A 120.0 . .
C31A C32A C27A 120.0 . .
O6A C33A O5A 129(2) . .
O6A C33A C23A 118(2) . .
O5A C33A C23A 112.8(18) . .
O6A C33A Cd2 53.7(12) . 4_646
O5A C33A Cd2 75.2(13) . 4_646
C23A C33A Cd2 171.9(16) . 4_646
O7A C34A O8A 129(2) . .
O7A C34A C29A 115.9(18) . .
O8A C34A C29A 114.1(16) . .
O7A C34A Cd1 68.1(14) . 3_556
O8A C34A Cd1 61.5(11) . 3_556
C29A C34A Cd1 174.0(14) . 3_556
C2A N4A C4A 128.1(18) . .
C3A N5A C10A 134.6(16) . .
C19A N6A C18A 116.1(17) . .
C19A N6A Cd1 138.4(15) . .
C18A N6A Cd1 104.4(11) . .
C20A N7A C19A 114.1(16) . .
C20A N8A C18A 111.8(17) . .
C20A N8A Cd2 135.5(14) . 2_655
C18A N8A Cd2 110.7(12) . 2_655
C21A N9A C20A 122.3(17) . .
C19A N10A C27A 132.7(16) . .
C16A O1A Cd2 95.1(14) . 6_657
C16A O2A Cd2 91.9(14) . 6_657
C17A O3A Cd1 88.5(15) . 6_557
C17A O4A Cd1 85.2(14) . 6_557
C33A O6A Cd2 99.6(15) . 4_646
C34A O7A Cd1 86.2(15) . 3_556
C34A O8A Cd1 91.6(12) . 3_556
O9 C1B N2B 118(2) . .
O9 C1B N1B 117(2) . .
N2B C1B N1B 124.6(19) . .
N4B C2B N3B 115.4(19) . .
N4B C2B N2B 119.0(19) . .
N3B C2B N2B 122(2) . .
N3B C3B N5B 124.4(19) . .
N3B C3B N1B 127(2) . .
N5B C3B N1B 108.6(19) . .
N4B C4B C5B 112.4(12) . .
N4B C4B C9B 127.5(12) . .
C5B C4B C9B 120.0 . .
C6B C5B C4B 120.0 . .
C5B C6B C7B 120.0 . .
C5B C6B C16B 119.2(14) . .
C7B C6B C16B 120.7(14) . .
C8B C7B C6B 120.0 . .
C9B C8B C7B 120.0 . .
C8B C9B C4B 120.0 . .
O1B C16B O2B 121(2) . .
O1B C16B C6B 125(2) . .
O2B C16B C6B 112(2) . .
C11B C10B C15B 120.0 . .
C11B C10B N5B 111.0(12) . .
C15B C10B N5B 128.5(12) . .
C12B C11B C10B 120.0 . .
C11B C12B C13B 120.0 . .
C11B C12B C17B 119.5(13) . .
C13B C12B C17B 120.5(13) . .
C12B C13B C14B 120.0 . .
C15B C14B C13B 120.0 . .
C14B C15B C10B 120.0 . .
O4B C17B O3B 119(2) . .
O4B C17B C12B 122(2) . .
O3B C17B C12B 117(2) . .
N6B C18B N8B 120.0 . .
N6B C18B O10 119.2(8) . .
N8B C18B O10 120.7(8) . .
C18B N6B C19B 120.0 . .
C18B N6B Cd1 107.4(6) . .
C19B N6B Cd1 131.3(6) . .
N10B C19B N6B 119.1(10) . .
N10B C19B N7B 120.8(10) . .
N6B C19B N7B 120.0 . .
C19B N7B C20B 120.0 . .
N9B C20B N8B 119.1(11) . .
N9B C20B N7B 120.8(10) . .
N8B C20B N7B 120.0 . .
C20B N8B C18B 120.0 . .
C20B N8B Cd2 138.7(5) . 2_655
C18B N8B Cd2 101.2(5) . 2_655
N9B C21B C26B 128.1(18) . .
N9B C21B C22B 114.5(17) . .
C26B C21B C22B 117.4(17) . .
C23B C22B C21B 117.3(18) . .
C22B C23B C24B 123(2) . .
C22B C23B C33B 116.8(19) . .
C24B C23B C33B 119.7(18) . .
C25B C24B C23B 117.0(19) . .
C26B C25B C24B 121(2) . .
C25B C26B C21B 123.0(19) . .
C28B C27B N10B 120.0(17) . .
C28B C27B C32B 124.0(18) . .
N10B C27B C32B 116.0(18) . .
C27B C28B C29B 118.7(17) . .
C30B C29B C34B 124.7(18) . .
C30B C29B C28B 118.0(19) . .
C34B C29B C28B 116.8(17) . .
C29B C30B C31B 122.7(18) . .
C32B C31B C30B 117.7(18) . .
C31B C32B C27B 118.4(19) . .
O6B C33B O5B 120.5(19) . .
O6B C33B C23B 121.5(19) . .
O5B C33B C23B 118.1(18) . .
O8B C34B O7B 119(2) . .
O8B C34B C29B 118.3(18) . .
O7B C34B C29B 122.5(19) . .
O8B C34B Cd1 58.4(10) . 3_556
O7B C34B Cd1 60.5(13) . 3_556
C29B C34B Cd1 175.4(17) . 3_556
C3B N1B C1B 109.9(18) . .
C3B N1B Cd2 139.4(15) . .
C1B N1B Cd2 108.7(13) . .
C1B N2B C2B 117.7(19) . .
C1B N2B Cd1 112.6(14) . .
C2B N2B Cd1 129.6(15) . .
C3B N3B C2B 117.8(18) . .
C4B N4B C2B 127.5(18) . .
C3B N5B C10B 120.0(17) . .
C20B N9B C21B 130.7(16) . .
C19B N10B C27B 131.3(16) . .
C16B O1B Cd2 87.3(15) . 6_657
C16B O2B Cd2 96.4(14) . 6_657
C17B O3B Cd1 100.7(14) . 6_557
C17B O4B Cd1 87.3(15) . 6_557
C33B O5B Cd2 92.8(12) . 4_646
C33B O6B Cd2 91.6(13) . 4_646
C34B O7B Cd1 90.8(14) . 3_556
C34B O8B Cd1 93.1(12) . 3_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N2B 2.148(19) .
Cd1 N2A 2.201(9) .
Cd1 N6B 2.224(8) .
Cd1 O3B 2.246(17) 6_657
Cd1 N6A 2.268(16) .
Cd1 O8B 2.340(15) 3_556
Cd1 O7B 2.39(2) 3_556
Cd1 O8A 2.395(14) 3_556
Cd1 O3A 2.402(16) 6_657
Cd1 O4A 2.41(2) 6_657
Cd1 O7A 2.53(2) 3_556
Cd1 O4B 2.57(2) 6_657
Cd2 N8A 1.986(17) 2_655
Cd2 N1B 2.028(19) .
Cd2 O6A 2.191(16) 4_656
Cd2 O2B 2.329(17) 6_557
Cd2 N1A 2.359(9) .
Cd2 O1A 2.37(2) 6_557
Cd2 N8B 2.39(5) 2_655
Cd2 O5B 2.428(16) 4_656
Cd2 O6B 2.490(15) 4_656
Cd2 O2A 2.494(17) 6_557
Cd2 O1B 2.59(2) 6_557
Cd2 C33A 2.68(2) 4_656
N1A C1A 1.3900 .
N1A C3A 1.3900 .
C1A O9 1.352(12) .
C1A N2A 1.3900 .
N2A C2A 1.3900 .
C2A N4A 1.22(2) .
C2A N3A 1.3900 .
N3A C3A 1.3900 .
C3A N5A 1.25(2) .
C4A C9A 1.39(3) .
C4A C5A 1.44(3) .
C4A N4A 1.49(3) .
C5A C6A 1.42(3) .
C6A C7A 1.38(3) .
C6A C16A 1.41(3) .
C7A C8A 1.40(3) .
C8A C9A 1.37(3) .
C10A C11A 1.3900 .
C10A C15A 1.3900 .
C10A N5A 1.42(2) .
C11A C12A 1.3900 .
C12A C13A 1.3900 .
C12A C17A 1.56(3) .
C13A C14A 1.3900 .
C14A C15A 1.3900 .
C16A O2A 1.24(3) .
C16A O1A 1.34(3) .
C17A O3A 1.21(3) .
C17A O4A 1.35(3) .
C17A Cd1 2.66(2) 6_557
C18A O10 1.15(2) .
C18A N8A 1.43(3) .
C18A N6A 1.47(3) .
C19A N6A 1.30(2) .
C19A N7A 1.31(3) .
C19A N10A 1.37(3) .
C20A N7A 1.31(3) .
C20A N8A 1.37(2) .
C20A N9A 1.43(2) .
C21A C26A 1.40(3) .
C21A N9A 1.42(2) .
C21A C22A 1.44(3) .
C22A C23A 1.37(3) .
C23A C24A 1.37(3) .
C23A C33A 1.60(3) .
C24A C25A 1.42(3) .
C25A C26A 1.42(3) .
C27A C28A 1.3900 .
C27A C32A 1.3900 .
C27A N10A 1.393(18) .
C28A C29A 1.3900 .
C29A C30A 1.3900 .
C29A C34A 1.54(2) .
C30A C31A 1.3900 .
C31A C32A 1.3900 .
C33A O6A 1.22(3) .
C33A O5A 1.26(3) .
C33A Cd2 2.68(2) 4_646
C34A O7A 1.19(3) .
C34A O8A 1.23(2) .
C34A Cd1 2.73(2) 3_556
N8A Cd2 1.986(17) 2_655
O1A Cd2 2.37(2) 6_657
O2A Cd2 2.494(17) 6_657
O3A Cd1 2.402(16) 6_557
O4A Cd1 2.41(2) 6_557
O6A Cd2 2.191(16) 4_646
O7A Cd1 2.53(2) 3_556
O8A Cd1 2.395(14) 3_556
C1B O9 1.13(3) .
C1B N2B 1.31(3) .
C1B N1B 1.52(3) .
C2B N4B 1.37(3) .
C2B N3B 1.37(3) .
C2B N2B 1.44(3) .
C3B N3B 1.34(3) .
C3B N5B 1.37(3) .
C3B N1B 1.43(3) .
C4B N4B 1.36(2) .
C4B C5B 1.3900 .
C4B C9B 1.3900 .
C5B C6B 1.3900 .
C6B C7B 1.3900 .
C6B C16B 1.42(3) .
C7B C8B 1.3900 .
C8B C9B 1.3900 .
C16B O1B 1.25(3) .
C16B O2B 1.35(3) .
C10B C11B 1.3900 .
C10B C15B 1.3900 .
C10B N5B 1.52(2) .
C11B C12B 1.3900 .
C12B C13B 1.3900 .
C12B C17B 1.46(2) .
C13B C14B 1.3900 .
C14B C15B 1.3900 .
C17B O4B 1.20(3) .
C17B O3B 1.29(3) .
C18B N6B 1.3900 .
C18B N8B 1.3900 .
C18B O10 1.398(11) .
N6B C19B 1.3900 .
C19B N10B 1.255(19) .
C19B N7B 1.3900 .
N7B C20B 1.3900 .
C20B N9B 1.217(18) .
C20B N8B 1.3900 .
N8B Cd2 2.394(8) 2_655
C21B N9B 1.38(2) .
C21B C26B 1.44(3) .
C21B C22B 1.48(3) .
C22B C23B 1.35(3) .
C23B C24B 1.49(3) .
C23B C33B 1.50(3) .
C24B C25B 1.38(3) .
C25B C26B 1.35(3) .
C27B C28B 1.35(3) .
C27B N10B 1.43(2) .
C27B C32B 1.45(3) .
C28B C29B 1.45(3) .
C29B C30B 1.40(2) .
C29B C34B 1.45(3) .
C30B C31B 1.45(3) .
C31B C32B 1.39(3) .
C33B O6B 1.27(3) .
C33B O5B 1.34(3) .
C34B O8B 1.31(2) .
C34B O7B 1.32(3) .
C34B Cd1 2.74(2) 3_556
O1B Cd2 2.59(2) 6_657
O2B Cd2 2.329(17) 6_657
O3B Cd1 2.246(17) 6_557
O4B Cd1 2.57(2) 6_557
O5B Cd2 2.428(16) 4_646
O6B Cd2 2.490(15) 4_646
O7B Cd1 2.39(2) 3_556
O8B Cd1 2.340(14) 3_556
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_4
C3A N1A C1A O9 178.2(14) .
Cd2 N1A C1A O9 -7.8(11) .
C3A N1A C1A N2A 0.0 .
Cd2 N1A C1A N2A 173.9(9) .
O9 C1A N2A C2A -178.2(14) .
N1A C1A N2A C2A 0.0 .
O9 C1A N2A Cd1 -8.6(11) .
N1A C1A N2A Cd1 169.6(9) .
C1A N2A C2A N4A -179.0(18) .
Cd1 N2A C2A N4A 14.7(18) .
C1A N2A C2A N3A 0.0 .
Cd1 N2A C2A N3A -166.3(12) .
N4A C2A N3A C3A 179.0(18) .
N2A C2A N3A C3A 0.0 .
C2A N3A C3A N5A 179.2(17) .
C2A N3A C3A N1A 0.0 .
C1A N1A C3A N5A -179.2(17) .
Cd2 N1A C3A N5A 9.3(18) .
C1A N1A C3A N3A 0.0 .
Cd2 N1A C3A N3A -171.5(12) .
C9A C4A C5A C6A 8(4) .
N4A C4A C5A C6A -172(2) .
C4A C5A C6A C7A -12(4) .
C4A C5A C6A C16A 179(2) .
C16A C6A C7A C8A 178(2) .
C5A C6A C7A C8A 8(4) .
C6A C7A C8A C9A -1(4) .
C7A C8A C9A C4A -3(4) .
C5A C4A C9A C8A -1(4) .
N4A C4A C9A C8A 179(2) .
C15A C10A C11A C12A 0.0 .
N5A C10A C11A C12A 178.8(18) .
C10A C11A C12A C13A 0.0 .
C10A C11A C12A C17A -174.7(19) .
C11A C12A C13A C14A 0.0 .
C17A C12A C13A C14A 175.3(17) .
C12A C13A C14A C15A 0.0 .
C13A C14A C15A C10A 0.0 .
C11A C10A C15A C14A 0.0 .
N5A C10A C15A C14A -178.7(19) .
C7A C6A C16A O2A 5(4) .
C5A C6A C16A O2A 174(2) .
C7A C6A C16A O1A -167(2) .
C5A C6A C16A O1A 2(4) .
C11A C12A C17A O3A -167.3(18) .
C13A C12A C17A O3A 18(3) .
C11A C12A C17A O4A 13(3) .
C13A C12A C17A O4A -161.5(17) .
C26A C21A C22A C23A -1(4) .
N9A C21A C22A C23A 179(2) .
C21A C22A C23A C24A 5(4) .
C21A C22A C23A C33A -178(2) .
C22A C23A C24A C25A -6(4) .
C33A C23A C24A C25A 176(2) .
C23A C24A C25A C26A 5(4) .
N9A C21A C26A C25A 179(3) .
C22A C21A C26A C25A 0(4) .
C24A C25A C26A C21A -2(4) .
C32A C27A C28A C29A 0.0 .
N10A C27A C28A C29A -174.0(17) .
C27A C28A C29A C30A 0.0 .
C27A C28A C29A C34A -176.2(17) .
C28A C29A C30A C31A 0.0 .
C34A C29A C30A C31A 176.2(18) .
C29A C30A C31A C32A 0.0 .
C30A C31A C32A C27A 0.0 .
C28A C27A C32A C31A 0.0 .
N10A C27A C32A C31A 173.6(19) .
C24A C23A C33A O6A 17(4) .
C22A C23A C33A O6A -161(2) .
C24A C23A C33A O5A -166(2) .
C22A C23A C33A O5A 17(4) .
C30A C29A C34A O7A 177.7(18) .
C28A C29A C34A O7A -6(3) .
C30A C29A C34A O8A -11(3) .
C28A C29A C34A O8A 165.4(17) .
N2A C2A N4A C4A 179.8(19) .
N3A C2A N4A C4A 1(3) .
C9A C4A N4A C2A -32(4) .
C5A C4A N4A C2A 149(2) .
N3A C3A N5A C10A -12(3) .
N1A C3A N5A C10A 167(2) .
C11A C10A N5A C3A -179(2) .
C15A C10A N5A C3A -1(3) .
N7A C19A N6A C18A -6(3) .
N10A C19A N6A C18A 173.2(19) .
N7A C19A N6A Cd1 -171.3(18) .
N10A C19A N6A Cd1 8(4) .
O10 C18A N6A C19A 169(2) .
N8A C18A N6A C19A 13(3) .
O10 C18A N6A Cd1 -21(2) .
N8A C18A N6A Cd1 -177.2(16) .
N8A C20A N7A C19A 11(4) .
N9A C20A N7A C19A 179(2) .
N6A C19A N7A C20A -5(4) .
N10A C19A N7A C20A 176(2) .
N7A C20A N8A C18A -4(4) .
N9A C20A N8A C18A -173.3(18) .
N7A C20A N8A Cd2 -165.3(19) 2_655
N9A C20A N8A Cd2 25(3) 2_655
O10 C18A N8A C20A -164(2) .
N6A C18A N8A C20A -8(3) .
O10 C18A N8A Cd2 2(3) 2_655
N6A C18A N8A Cd2 158.1(16) 2_655
C26A C21A N9A C20A -35(4) .
C22A C21A N9A C20A 144(2) .
N7A C20A N9A C21A 9(3) .
N8A C20A N9A C21A -180(2) .
N6A C19A N10A C27A 164(2) .
N7A C19A N10A C27A -17(4) .
C28A C27A N10A C19A 172(2) .
C32A C27A N10A C19A -1(3) .
O2A C16A O1A Cd2 0(3) 6_657
C6A C16A O1A Cd2 172(2) 6_657
O1A C16A O2A Cd2 0(2) 6_657
C6A C16A O2A Cd2 -172(2) 6_657
O4A C17A O3A Cd1 -3(3) 6_557
C12A C17A O3A Cd1 178(2) 6_557
O3A C17A O4A Cd1 3(3) 6_557
C12A C17A O4A Cd1 -178.4(17) 6_557
O5A C33A O6A Cd2 2(3) 4_646
C23A C33A O6A Cd2 178.8(19) 4_646
O8A C34A O7A Cd1 5(3) 3_556
C29A C34A O7A Cd1 175.1(18) 3_556
O7A C34A O8A Cd1 -5(3) 3_556
C29A C34A O8A Cd1 -175.6(17) 3_556
N4B C4B C5B C6B 177.0(18) .
C9B C4B C5B C6B 0.0 .
C4B C5B C6B C7B 0.0 .
C4B C5B C6B C16B -176(2) .
C5B C6B C7B C8B 0.0 .
C16B C6B C7B C8B 176(2) .
C6B C7B C8B C9B 0.0 .
C7B C8B C9B C4B 0.0 .
N4B C4B C9B C8B -176(2) .
C5B C4B C9B C8B 0.0 .
C5B C6B C16B O1B 19(3) .
C7B C6B C16B O1B -157(2) .
C5B C6B C16B O2B -177.0(16) .
C7B C6B C16B O2B 7(3) .
C15B C10B C11B C12B 0.0 .
N5B C10B C11B C12B -172.1(17) .
C10B C11B C12B C13B 0.0 .
C10B C11B C12B C17B 178.3(19) .
C11B C12B C13B C14B 0.0 .
C17B C12B C13B C14B -178(2) .
C12B C13B C14B C15B 0.0 .
C13B C14B C15B C10B 0.0 .
C11B C10B C15B C14B 0.0 .
N5B C10B C15B C14B 171(2) .
C11B C12B C17B O4B -13(3) .
C13B C12B C17B O4B 166(2) .
C11B C12B C17B O3B -178.5(17) .
C13B C12B C17B O3B 0(3) .
N8B C18B N6B C19B 0.0 .
O10 C18B N6B C19B -176.0(13) .
N8B C18B N6B Cd1 168.2(9) .
O10 C18B N6B Cd1 -7.8(10) .
C18B N6B C19B N10B -176.0(16) .
Cd1 N6B C19B N10B 19.1(16) .
C18B N6B C19B N7B 0.0 .
Cd1 N6B C19B N7B -165.0(11) .
N10B C19B N7B C20B 175.9(16) .
N6B C19B N7B C20B 0.0 .
C19B N7B C20B N9B 176.0(16) .
C19B N7B C20B N8B 0.0 .
N9B C20B N8B C18B -176.0(16) .
N7B C20B N8B C18B 0.0 .
N9B C20B N8B Cd2 8.7(17) 2_655
N7B C20B N8B Cd2 -175.3(12) 2_655
N6B C18B N8B C20B 0.0 .
O10 C18B N8B C20B 175.9(13) .
N6B C18B N8B Cd2 176.9(8) 2_655
O10 C18B N8B Cd2 -7.2(10) 2_655
N9B C21B C22B C23B -179(2) .
C26B C21B C22B C23B 0(3) .
C21B C22B C23B C24B 5(4) .
C21B C22B C23B C33B -177(2) .
C22B C23B C24B C25B -7(4) .
C33B C23B C24B C25B 175(2) .
C23B C24B C25B C26B 4(4) .
C24B C25B C26B C21B 0(4) .
N9B C21B C26B C25B 176(2) .
C22B C21B C26B C25B -2(4) .
N10B C27B C28B C29B -179(2) .
C32B C27B C28B C29B 3(4) .
C27B C28B C29B C30B 3(3) .
C27B C28B C29B C34B 175(2) .
C34B C29B C30B C31B 180(2) .
C28B C29B C30B C31B -9(4) .
C29B C30B C31B C32B 9(4) .
C30B C31B C32B C27B -3(4) .
C28B C27B C32B C31B -3(4) .
N10B C27B C32B C31B 179(2) .
C22B C23B C33B O6B -170(2) .
C24B C23B C33B O6B 8(4) .
C22B C23B C33B O5B 9(3) .
C24B C23B C33B O5B -173(2) .
C30B C29B C34B O8B -13(4) .
C28B C29B C34B O8B 177(2) .
C30B C29B C34B O7B 173(2) .
C28B C29B C34B O7B 3(4) .
N3B C3B N1B C1B 6(3) .
N5B C3B N1B C1B -179(2) .
N3B C3B N1B Cd2 -155(2) .
N5B C3B N1B Cd2 20(4) .
O9 C1B N1B C3B -177(2) .
N2B C1B N1B C3B -5(3) .
O9 C1B N1B Cd2 -10(3) .
N2B C1B N1B Cd2 162(2) .
O9 C1B N2B C2B 168(2) .
N1B C1B N2B C2B -5(4) .
O9 C1B N2B Cd1 -11(3) .
N1B C1B N2B Cd1 177.1(18) .
N4B C2B N2B C1B 171(2) .
N3B C2B N2B C1B 14(3) .
N4B C2B N2B Cd1 -11(3) .
N3B C2B N2B Cd1 -167.9(17) .
N5B C3B N3B C2B -172(2) .
N1B C3B N3B C2B 3(4) .
N4B C2B N3B C3B -170(2) .
N2B C2B N3B C3B -13(3) .
C5B C4B N4B C2B -180(2) .
C9B C4B N4B C2B -3(3) .
N3B C2B N4B C4B -45(4) .
N2B C2B N4B C4B 157(2) .
N3B C3B N5B C10B 9(4) .
N1B C3B N5B C10B -165.9(19) .
C11B C10B N5B C3B 164.7(18) .
C15B C10B N5B C3B -7(3) .
N8B C20B N9B C21B 170.0(19) .
N7B C20B N9B C21B -6(3) .
C26B C21B N9B C20B -8(4) .
C22B C21B N9B C20B 171(2) .
N6B C19B N10B C27B -174.7(19) .
N7B C19B N10B C27B 9(3) .
C28B C27B N10B C19B 140(2) .
C32B C27B N10B C19B -41(4) .
O2B C16B O1B Cd2 4(2) 6_657
C6B C16B O1B Cd2 167(2) 6_657
O1B C16B O2B Cd2 -5(3) 6_657
C6B C16B O2B Cd2 -169.5(17) 6_657
O4B C17B O3B Cd1 3(3) 6_557
C12B C17B O3B Cd1 169.4(17) 6_557
O3B C17B O4B Cd1 -3(2) 6_557
C12B C17B O4B Cd1 -168(2) 6_557
O6B C33B O5B Cd2 4(2) 4_646
C23B C33B O5B Cd2 -174.9(19) 4_646
O5B C33B O6B Cd2 -4(2) 4_646
C23B C33B O6B Cd2 175(2) 4_646
O8B C34B O7B Cd1 2(2) 3_556
C29B C34B O7B Cd1 176(2) 3_556
O7B C34B O8B Cd1 -2(2) 3_556
C29B C34B O8B Cd1 -176.3(19) 3_556
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 0.000 0.000 0.000 13 3 ' '
2 0.500 0.000 0.000 13 3 ' '
3 0.743 -0.018 0.262 7291 2281 ' '
4 0.282 0.250 0.250 14 6 ' '
5 0.782 0.250 0.750 14 6 ' '
6 0.000 0.500 0.500 13 3 ' '
7 0.500 0.500 0.500 13 3 ' '
8 0.218 0.750 0.250 14 6 ' '
9 0.718 0.750 0.750 14 6 ' '
