#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:28:02 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180183 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/79/7107939.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_7107939
loop_
_publ_author_name
'Yabing He'
'Zhangjing Zhang'
'Shengchang Xiang'
'Frank R. Fronczek'
'Rajamani Krishna'
'Banglin Chen'
_publ_section_title
;
 A robust doubly interpenetrated metal-organic framework constructed from
 a novel aromatic tricarboxylate for highly selective separation of small
 hydrocarbons
;
_journal_name_full               Chem.Commun.
_journal_page_first              6493
_journal_paper_doi               10.1039/c2cc31792c
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C81 H55 Cd3 N O16, C3 H7 N O'
_chemical_formula_sum            'C84 H62 Cd3 N2 O17'
_chemical_formula_weight         1708.56
_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
_cell_angle_beta                 99.6290(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.306(2)
_cell_length_b                   19.509(3)
_cell_length_c                   36.482(5)
_cell_measurement_reflns_used    16342
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      2.5
_cell_volume                     10039(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω 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  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            32711
_diffrn_reflns_theta_full        25.66
_diffrn_reflns_theta_max         25.66
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  0.8928
_exptl_absorpt_correction_T_min  0.7862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
;
_refine_diff_density_max         1.979
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     907
_refine_ls_number_reflns         18251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0594
_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)+(0.0913P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1744
_reflns_number_gt                10467
_reflns_number_total             18251
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c2cc31792c.txt
_cod_data_source_block           Bchen84
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7107939
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 0.31783(3) 1.01968(2) 0.304934(11) 0.03778(15) Uani 1 1 d .
Cd2 Cd 0.55313(3) 0.99989(2) 0.337326(11) 0.03079(13) Uani 1 1 d .
Cd3 Cd 0.81873(4) 0.94562(2) 0.336554(13) 0.04407(16) Uani 1 1 d .
C1 C 0.3664(5) 0.9094(3) 0.34990(16) 0.0356(15) Uani 1 1 d .
C2 C 0.3840(4) 0.8460(3) 0.37364(15) 0.0336(14) Uani 1 1 d .
C3 C 0.3414(4) 0.8368(3) 0.40381(15) 0.0308(14) Uani 1 1 d .
H3A H 0.3044 0.8731 0.4112 0.037 Uiso 1 1 calc R
C4 C 0.3499(4) 0.7751(3) 0.42470(14) 0.0257(13) Uani 1 1 d .
C5 C 0.4042(4) 0.7215(3) 0.41312(14) 0.0301(14) Uani 1 1 d .
C6 C 0.4538(4) 0.7332(3) 0.38212(15) 0.0378(15) Uani 1 1 d .
H6A H 0.4938 0.6986 0.3749 0.045 Uiso 1 1 calc R
C7 C 0.4433(4) 0.7929(3) 0.36351(16) 0.0398(16) Uani 1 1 d .
H7A H 0.4760 0.7999 0.3432 0.048 Uiso 1 1 calc R
C8 C 0.4096(4) 0.6586(3) 0.43180(13) 0.0264(13) Uani 1 1 d .
H8A H 0.4445 0.6220 0.4235 0.032 Uiso 1 1 calc R
C9 C 0.3649(4) 0.6489(3) 0.46208(14) 0.0246(13) Uani 1 1 d .
C10 C 0.3149(4) 0.7046(3) 0.47452(14) 0.0259(13) Uani 1 1 d .
H10A H 0.2859 0.6993 0.4960 0.031 Uiso 1 1 calc R
C11 C 0.3078(4) 0.7657(3) 0.45613(14) 0.0276(13) Uani 1 1 d .
H11A H 0.2736 0.8023 0.4648 0.033 Uiso 1 1 calc R
C12 C 0.4079(5) 0.1136(3) 0.36491(17) 0.0479(18) Uani 1 1 d .
C13 C 0.4092(4) 0.1721(3) 0.39131(16) 0.0383(15) Uani 1 1 d .
C14 C 0.4707(5) 0.1719(3) 0.42669(17) 0.0484(18) Uani 1 1 d .
H14A H 0.5128 0.1345 0.4328 0.058 Uiso 1 1 calc R
C15 C 0.4707(4) 0.2232(3) 0.45172(16) 0.0361(15) Uani 1 1 d .
H15A H 0.5126 0.2214 0.4748 0.043 Uiso 1 1 calc R
C16 C 0.4084(4) 0.2795(3) 0.44345(14) 0.0273(13) Uani 1 1 d .
C17 C 0.3463(4) 0.2817(3) 0.40827(15) 0.0318(14) Uani 1 1 d .
C18 C 0.3493(4) 0.2262(3) 0.38297(16) 0.0368(15) Uani 1 1 d .
H18A H 0.3082 0.2270 0.3596 0.044 Uiso 1 1 calc R
C19 C 0.4090(4) 0.3366(3) 0.46731(14) 0.0248(13) Uani 1 1 d .
H19A H 0.4489 0.3357 0.4909 0.030 Uiso 1 1 calc R
C20 C 0.3539(4) 0.3936(3) 0.45749(13) 0.0250(13) Uani 1 1 d .
C21 C 0.2893(4) 0.3927(3) 0.42298(14) 0.0302(14) Uani 1 1 d .
H21A H 0.2478 0.4304 0.4167 0.036 Uiso 1 1 calc R
C22 C 0.2860(4) 0.3396(3) 0.39932(15) 0.0361(15) Uani 1 1 d .
H22A H 0.2432 0.3406 0.3764 0.043 Uiso 1 1 calc R
C23 C 0.4886(5) 0.4818(3) 0.76191(17) 0.0399(16) Uani 1 1 d .
C24 C 0.4633(5) 0.4770(3) 0.71928(17) 0.0445(17) Uani 1 1 d .
C25 C 0.4967(5) 0.5258(3) 0.69878(17) 0.0437(16) Uani 1 1 d .
H25A H 0.5355 0.5614 0.7107 0.052 Uiso 1 1 calc R
C26 C 0.4738(4) 0.5243(3) 0.65897(16) 0.0368(15) Uani 1 1 d .
C27 C 0.4154(4) 0.4699(3) 0.64271(16) 0.0361(15) Uani 1 1 d .
C28 C 0.3810(5) 0.4209(3) 0.66454(16) 0.0505(18) Uani 1 1 d .
H28A H 0.3416 0.3849 0.6533 0.061 Uiso 1 1 calc R
C29 C 0.4044(5) 0.4249(4) 0.70294(16) 0.0544(19) Uani 1 1 d .
H29A H 0.3802 0.3920 0.7181 0.065 Uiso 1 1 calc R
C30 C 0.5061(4) 0.5726(3) 0.63730(17) 0.0441(16) Uani 1 1 d .
H30A H 0.5454 0.6088 0.6484 0.053 Uiso 1 1 calc R
C31 C 0.4815(4) 0.5691(3) 0.59899(14) 0.0312(14) Uani 1 1 d .
H31A H 0.5046 0.6034 0.5843 0.037 Uiso 1 1 calc R
C32 C 0.4239(4) 0.5169(3) 0.58102(14) 0.0248(13) Uani 1 1 d .
C33 C 0.3915(4) 0.4659(3) 0.60208(15) 0.0378(15) Uani 1 1 d .
H33 H 0.3544 0.4291 0.5905 0.080 Uiso 1 1 calc R
C34 C 0.3698(3) 0.5809(3) 0.48177(13) 0.0210(12) Uani 1 1 d .
C35 C 0.3574(4) 0.5209(3) 0.46215(14) 0.0258(13) Uani 1 1 d .
H35A H 0.3430 0.5227 0.4358 0.031 Uiso 1 1 calc R
C36 C 0.3655(3) 0.4566(3) 0.47998(14) 0.0232(12) Uani 1 1 d .
C37 C 0.3875(4) 0.4563(3) 0.51864(13) 0.0232(12) Uani 1 1 d .
H37A H 0.3945 0.4135 0.5313 0.028 Uiso 1 1 calc R
C38 C 0.3997(3) 0.5169(3) 0.53963(14) 0.0220(12) Uani 1 1 d .
C39 C 0.3881(3) 0.5793(3) 0.52086(13) 0.0239(12) Uani 1 1 d .
H39A H 0.3925 0.6210 0.5345 0.029 Uiso 1 1 calc R
C40 C 0.6491(4) 0.8979(3) 0.37961(16) 0.0343(14) Uani 1 1 d .
C41 C 0.6823(4) 0.8362(3) 0.40236(15) 0.0298(13) Uani 1 1 d .
C42 C 0.6575(4) 0.8297(3) 0.43832(16) 0.0357(15) Uani 1 1 d .
H42A H 0.6194 0.8640 0.4470 0.043 Uiso 1 1 calc R
C43 C 0.6880(4) 0.7742(3) 0.46085(16) 0.0365(15) Uani 1 1 d .
H43A H 0.6718 0.7707 0.4850 0.044 Uiso 1 1 calc R
C44 C 0.7435(4) 0.7228(3) 0.44761(15) 0.0272(13) Uani 1 1 d .
C45 C 0.7642(4) 0.7281(3) 0.41122(14) 0.0259(13) Uani 1 1 d .
C46 C 0.7328(4) 0.7859(3) 0.38931(15) 0.0299(13) Uani 1 1 d .
H46A H 0.7475 0.7896 0.3649 0.036 Uiso 1 1 calc R
C47 C 0.8196(4) 0.6759(3) 0.39857(15) 0.0296(13) Uani 1 1 d .
H47A H 0.8364 0.6793 0.3745 0.036 Uiso 1 1 calc R
C48 C 0.8495(4) 0.6205(3) 0.42065(14) 0.0278(13) Uani 1 1 d .
H48A H 0.8858 0.5857 0.4115 0.033 Uiso 1 1 calc R
C49 C 0.8274(4) 0.6144(3) 0.45632(14) 0.0257(13) Uani 1 1 d .
C50 C 0.7767(4) 0.6654(3) 0.46950(14) 0.0256(13) Uani 1 1 d .
H50A H 0.7636 0.6622 0.4941 0.031 Uiso 1 1 calc R
C51 C 0.7432(5) 0.0866(3) 0.35795(16) 0.0466(18) Uani 1 1 d .
C52 C 0.7490(4) 0.1541(3) 0.37750(16) 0.0366(15) Uani 1 1 d .
C53 C 0.8252(4) 0.1679(3) 0.40537(16) 0.0415(16) Uani 1 1 d .
H53A H 0.8718 0.1334 0.4120 0.050 Uiso 1 1 calc R
C54 C 0.8358(4) 0.2306(3) 0.42406(15) 0.0311(14) Uani 1 1 d .
C55 C 0.7673(4) 0.2818(3) 0.41360(15) 0.0298(13) Uani 1 1 d .
C56 C 0.6879(4) 0.2670(3) 0.38509(16) 0.0405(16) Uani 1 1 d .
H56A H 0.6408 0.3010 0.3779 0.049 Uiso 1 1 calc R
C57 C 0.6797(4) 0.2042(3) 0.36819(16) 0.0418(16) Uani 1 1 d .
H57A H 0.6259 0.1946 0.3498 0.050 Uiso 1 1 calc R
C58 C 0.9118(4) 0.2443(3) 0.45265(16) 0.0406(16) Uani 1 1 d .
H58A H 0.9589 0.2103 0.4596 0.049 Uiso 1 1 calc R
C59 C 0.9191(4) 0.3064(3) 0.47081(16) 0.0402(16) Uani 1 1 d .
H59A H 0.9702 0.3139 0.4907 0.048 Uiso 1 1 calc R
C60 C 0.8518(4) 0.3595(3) 0.46052(15) 0.0270(13) Uani 1 1 d .
C61 C 0.7774(4) 0.3463(3) 0.43192(14) 0.0281(13) Uani 1 1 d .
H61A H 0.7320 0.3812 0.4243 0.034 Uiso 1 1 calc R
C62 C 1.2089(5) 0.5055(3) 0.74048(17) 0.0443(17) Uani 1 1 d .
C63 C 1.1509(5) 0.5149(3) 0.70283(17) 0.0455(17) Uani 1 1 d .
C64 C 1.1707(5) 0.5701(3) 0.68064(18) 0.0553(19) Uani 1 1 d .
H64A H 1.2198 0.6012 0.6902 0.066 Uiso 1 1 calc R
C65 C 1.1211(5) 0.5803(3) 0.64547(17) 0.0509(18) Uani 1 1 d .
H65A H 1.1356 0.6183 0.6312 0.061 Uiso 1 1 calc R
C66 C 1.0476(4) 0.5336(3) 0.63042(15) 0.0371(15) Uani 1 1 d .
C67 C 1.0260(4) 0.4779(3) 0.65280(16) 0.0375(15) Uani 1 1 d .
C68 C 1.0773(4) 0.4688(3) 0.68831(16) 0.0430(16) Uani 1 1 d .
H68A H 1.0630 0.4313 0.7030 0.052 Uiso 1 1 calc R
C69 C 0.9987(4) 0.5398(3) 0.59344(15) 0.0360(15) Uani 1 1 d .
H69A H 1.0105 0.5784 0.5791 0.043 Uiso 1 1 calc R
C70 C 0.9354(4) 0.4919(3) 0.57812(14) 0.0286(13) Uani 1 1 d .
C71 C 0.9118(4) 0.4377(3) 0.60071(15) 0.0335(14) Uani 1 1 d .
H71A H 0.8649 0.4052 0.5907 0.040 Uiso 1 1 calc R
C72 C 0.9564(4) 0.4317(3) 0.63711(16) 0.0379(15) Uani 1 1 d .
H72A H 0.9392 0.3952 0.6519 0.045 Uiso 1 1 calc R
C73 C 0.8512(4) 0.5501(3) 0.47851(15) 0.0284(13) Uani 1 1 d .
C74 C 0.8421(4) 0.4877(3) 0.46052(14) 0.0247(13) Uani 1 1 d .
H74A H 0.8227 0.4866 0.4343 0.030 Uiso 1 1 calc R
C75 C 0.8609(4) 0.4261(3) 0.47981(14) 0.0255(13) Uani 1 1 d .
C76 C 0.8905(4) 0.4302(3) 0.51818(14) 0.0282(13) Uani 1 1 d .
H76A H 0.9045 0.3889 0.5318 0.034 Uiso 1 1 calc R
C77 C 0.9004(4) 0.4921(3) 0.53737(14) 0.0258(13) Uani 1 1 d .
C78 C 0.8803(4) 0.5515(3) 0.51681(14) 0.0270(13) Uani 1 1 d .
H78A H 0.8864 0.5945 0.5292 0.032 Uiso 1 1 calc R
C79 C 1.0523(5) 0.7592(4) 0.4185(2) 0.0744(9) Uani 1 1 d .
H79A H 1.0666 0.7571 0.3931 0.112 Uiso 1 1 calc R
H79B H 1.0267 0.7150 0.4249 0.112 Uiso 1 1 calc R
H79C H 1.1104 0.7694 0.4360 0.112 Uiso 1 1 calc R
C80 C 0.9515(5) 0.8246(4) 0.4572(2) 0.0744(9) Uani 1 1 d .
H80A H 0.9024 0.8601 0.4548 0.112 Uiso 1 1 calc R
H80B H 1.0061 0.8392 0.4754 0.112 Uiso 1 1 calc R
H80C H 0.9261 0.7817 0.4655 0.112 Uiso 1 1 calc R
C81 C 0.9510(5) 0.8524(4) 0.3914(2) 0.0744(9) Uani 1 1 d .
H81A H 0.9749 0.8434 0.3692 0.089 Uiso 1 1 calc R
C82 C 0.1798(6) 0.4968(4) 0.0456(2) 0.0890(11) Uani 1 1 d .
H82A H 0.1182 0.4770 0.0351 0.134 Uiso 1 1 calc R
H82B H 0.1754 0.5192 0.0692 0.134 Uiso 1 1 calc R
H82C H 0.2275 0.4603 0.0497 0.134 Uiso 1 1 calc R
C83 C 0.2958(6) 0.5808(4) 0.0295(2) 0.0890(11) Uani 1 1 d .
H83A H 0.3035 0.6132 0.0097 0.134 Uiso 1 1 calc R
H83B H 0.3474 0.5472 0.0323 0.134 Uiso 1 1 calc R
H83C H 0.2975 0.6058 0.0529 0.134 Uiso 1 1 calc R
C84 C 0.1556(6) 0.5603(5) -0.0112(3) 0.0890(11) Uani 1 1 d .
H84A H 0.0930 0.5424 -0.0150 0.107 Uiso 1 1 calc R
O1 O 0.4224(3) 0.92420(18) 0.32807(10) 0.0319(9) Uani 1 1 d .
O2 O 0.2928(3) 0.9450(2) 0.35180(11) 0.0468(11) Uani 1 1 d .
O3 O 0.3364(3) 0.1119(2) 0.33884(11) 0.0508(12) Uani 1 1 d .
O4 O 0.4738(3) 0.0708(2) 0.37010(11) 0.0492(12) Uani 1 1 d .
O5 O 0.4468(3) 0.4436(2) 0.78135(11) 0.0466(11) Uani 1 1 d .
O6 O 0.5534(3) 0.5243(2) 0.77564(10) 0.0451(11) Uani 1 1 d .
O7 O 0.6744(3) 0.90605(18) 0.34826(10) 0.0370(10) Uani 1 1 d .
O8 O 0.5949(3) 0.93971(19) 0.39185(10) 0.0393(10) Uani 1 1 d .
O9 O 0.6667(3) 0.0771(2) 0.33428(11) 0.0511(12) Uani 1 1 d .
O10 O 0.8099(3) 0.0448(2) 0.36476(12) 0.0563(13) Uani 1 1 d .
O11 O 1.1905(3) 0.4533(2) 0.76019(12) 0.0584(13) Uani 1 1 d .
O12 O 1.2721(3) 0.5470(2) 0.75181(11) 0.0479(12) Uani 1 1 d .
O13 O 0.8935(3) 0.8995(2) 0.39111(11) 0.0469(11) Uani 1 1 d .
O14 O 0.8325(4) 0.8368(3) 0.31009(13) 0.0775(16) Uani 1 1 d .
O15 O 0.7619(5) 0.9769(3) 0.27692(15) 0.102(2) Uani 1 1 d .
O16 O 0.9720(3) 0.9697(3) 0.32730(15) 0.0744(9) Uani 1 1 d .
O17 O 0.1781(4) 0.5963(3) -0.03895(16) 0.0890(11) Uani 1 1 d .
N1 N 0.9818(4) 0.8135(3) 0.42062(19) 0.0744(9) Uani 1 1 d .
N2 N 0.2068(5) 0.5463(4) 0.0201(2) 0.0890(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'
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
O3 Cd1 O5 85.68(17) 1_565 4_575
O3 Cd1 O11 102.80(16) 1_565 4_475
O5 Cd1 O11 104.82(16) 4_575 4_475
O3 Cd1 O2 96.88(15) 1_565 .
O5 Cd1 O2 135.31(16) 4_575 .
O11 Cd1 O2 117.80(17) 4_475 .
O3 Cd1 O12 157.47(15) 1_565 4_475
O5 Cd1 O12 89.65(16) 4_575 4_475
O11 Cd1 O12 57.22(15) 4_475 4_475
O2 Cd1 O12 101.87(15) . 4_475
O3 Cd1 O1 115.07(14) 1_565 .
O5 Cd1 O1 83.28(14) 4_575 .
O11 Cd1 O1 141.85(14) 4_475 .
O2 Cd1 O1 55.18(14) . .
O12 Cd1 O1 86.14(13) 4_475 .
O3 Cd1 C62 131.18(19) 1_565 4_475
O5 Cd1 C62 96.72(18) 4_575 4_475
O11 Cd1 C62 29.47(17) 4_475 4_475
O2 Cd1 C62 113.48(18) . 4_475
O12 Cd1 C62 27.80(16) 4_475 4_475
O1 Cd1 C62 113.63(18) . 4_475
O3 Cd1 C1 108.44(16) 1_565 .
O5 Cd1 C1 109.56(18) 4_575 .
O11 Cd1 C1 134.60(17) 4_475 .
O2 Cd1 C1 27.79(16) . .
O12 Cd1 C1 93.90(15) 4_475 .
O1 Cd1 C1 27.39(15) . .
C62 Cd1 C1 116.25(18) 4_475 .
O3 Cd1 Cd2 82.89(12) 1_565 .
O5 Cd1 Cd2 49.41(10) 4_575 .
O11 Cd1 Cd2 153.62(13) 4_475 .
O2 Cd1 Cd2 86.47(11) . .
O12 Cd1 Cd2 110.44(11) 4_475 .
O1 Cd1 Cd2 44.04(9) . .
C62 Cd1 Cd2 133.74(16) 4_475 .
C1 Cd1 Cd2 64.06(14) . .
O9 Cd2 O4 92.74(17) 1_565 1_565
O9 Cd2 O6 88.22(15) 1_565 4_575
O4 Cd2 O6 136.71(16) 1_565 4_575
O9 Cd2 O8 107.55(15) 1_565 .
O4 Cd2 O8 86.31(14) 1_565 .
O6 Cd2 O8 134.32(15) 4_575 .
O9 Cd2 O1 168.58(13) 1_565 .
O4 Cd2 O1 90.14(15) 1_565 .
O6 Cd2 O1 82.13(14) 4_575 .
O8 Cd2 O1 83.65(13) . .
O9 Cd2 O7 90.60(15) 1_565 .
O4 Cd2 O7 139.44(14) 1_565 .
O6 Cd2 O7 83.78(15) 4_575 .
O8 Cd2 O7 54.37(13) . .
O1 Cd2 O7 94.39(13) . .
O9 Cd2 O5 90.57(14) 1_565 4_575
O4 Cd2 O5 82.81(15) 1_565 4_575
O6 Cd2 O5 53.90(15) 4_575 4_575
O8 Cd2 O5 159.29(15) . 4_575
O1 Cd2 O5 78.82(12) . 4_575
O7 Cd2 O5 137.59(13) . 4_575
O9 Cd2 C40 102.57(16) 1_565 .
O4 Cd2 C40 113.33(17) 1_565 .
O6 Cd2 C40 108.62(18) 4_575 .
O8 Cd2 C40 27.13(14) . .
O1 Cd2 C40 86.37(15) . .
O7 Cd2 C40 27.46(14) . .
O5 Cd2 C40 158.25(16) 4_575 .
O9 Cd2 Cd1 126.37(11) 1_565 .
O4 Cd2 Cd1 63.73(11) 1_565 .
O6 Cd2 Cd1 81.19(12) 4_575 .
O8 Cd2 Cd1 117.22(11) . .
O1 Cd2 Cd1 46.12(9) . .
O7 Cd2 Cd1 139.21(9) . .
O5 Cd2 Cd1 42.07(10) 4_575 .
C40 Cd2 Cd1 130.68(12) . .
O10 Cd3 O15 99.91(19) 1_565 .
O10 Cd3 O13 89.63(16) 1_565 .
O15 Cd3 O13 168.7(2) . .
O10 Cd3 O7 94.84(16) 1_565 .
O15 Cd3 O7 94.53(19) . .
O13 Cd3 O7 90.58(14) . .
O10 Cd3 O16 91.10(19) 1_565 .
O15 Cd3 O16 90.1(2) . .
O13 Cd3 O16 83.70(17) . .
O7 Cd3 O16 171.73(16) . .
O10 Cd3 O14 176.38(17) 1_565 .
O15 Cd3 O14 83.7(2) . .
O13 Cd3 O14 86.75(16) . .
O7 Cd3 O14 85.00(16) . .
O16 Cd3 O14 88.70(19) . .
O1 C1 O2 122.1(5) . .
O1 C1 C2 119.4(6) . .
O2 C1 C2 118.4(6) . .
O1 C1 Cd1 64.0(3) . .
O2 C1 Cd1 58.2(3) . .
C2 C1 Cd1 174.6(4) . .
C3 C2 C7 118.9(5) . .
C3 C2 C1 121.3(5) . .
C7 C2 C1 119.8(5) . .
C2 C3 C4 122.5(5) . .
C2 C3 H3A 118.7 . .
C4 C3 H3A 118.7 . .
C11 C4 C5 119.0(5) . .
C11 C4 C3 123.0(5) . .
C5 C4 C3 118.1(5) . .
C8 C5 C4 119.5(5) . .
C8 C5 C6 121.6(5) . .
C4 C5 C6 118.9(5) . .
C7 C6 C5 120.2(5) . .
C7 C6 H6A 119.9 . .
C5 C6 H6A 119.9 . .
C6 C7 C2 121.3(5) . .
C6 C7 H7A 119.3 . .
C2 C7 H7A 119.3 . .
C9 C8 C5 121.1(5) . .
C9 C8 H8A 119.5 . .
C5 C8 H8A 119.5 . .
C8 C9 C10 118.5(5) . .
C8 C9 C34 120.9(5) . .
C10 C9 C34 120.6(5) . .
C11 C10 C9 120.9(5) . .
C11 C10 H10A 119.6 . .
C9 C10 H10A 119.6 . .
C10 C11 C4 120.9(5) . .
C10 C11 H11A 119.5 . .
C4 C11 H11A 119.5 . .
O4 C12 O3 125.9(6) . .
O4 C12 C13 119.0(6) . .
O3 C12 C13 115.1(6) . .
C18 C13 C14 118.1(5) . .
C18 C13 C12 120.6(6) . .
C14 C13 C12 121.3(5) . .
C15 C14 C13 122.4(6) . .
C15 C14 H14A 118.8 . .
C13 C14 H14A 118.8 . .
C14 C15 C16 120.0(5) . .
C14 C15 H15A 120.0 . .
C16 C15 H15A 120.0 . .
C19 C16 C15 122.8(5) . .
C19 C16 C17 117.8(5) . .
C15 C16 C17 119.2(5) . .
C22 C17 C18 122.4(5) . .
C22 C17 C16 119.3(5) . .
C18 C17 C16 118.3(5) . .
C13 C18 C17 121.9(5) . .
C13 C18 H18A 119.0 . .
C17 C18 H18A 119.0 . .
C20 C19 C16 122.2(5) . .
C20 C19 H19A 118.9 . .
C16 C19 H19A 118.9 . .
C19 C20 C21 118.5(5) . .
C19 C20 C36 121.6(5) . .
C21 C20 C36 119.8(5) . .
C22 C21 C20 121.5(5) . .
C22 C21 H21A 119.3 . .
C20 C21 H21A 119.3 . .
C21 C22 C17 120.6(5) . .
C21 C22 H22A 119.7 . .
C17 C22 H22A 119.7 . .
O5 C23 O6 123.3(6) . .
O5 C23 C24 118.9(6) . .
O6 C23 C24 117.8(6) . .
C25 C24 C29 121.6(6) . .
C25 C24 C23 118.2(6) . .
C29 C24 C23 120.1(6) . .
C24 C25 C26 120.4(6) . .
C24 C25 H25A 119.8 . .
C26 C25 H25A 119.8 . .
C30 C26 C27 120.6(5) . .
C30 C26 C25 122.1(6) . .
C27 C26 C25 117.2(6) . .
C28 C27 C26 121.1(6) . .
C28 C27 C33 120.0(6) . .
C26 C27 C33 118.9(5) . .
C27 C28 C29 119.5(6) . .
C27 C28 H28A 120.2 . .
C29 C28 H28A 120.2 . .
C28 C29 C24 120.1(6) . .
C28 C29 H29A 119.9 . .
C24 C29 H29A 119.9 . .
C26 C30 C31 119.9(6) . .
C26 C30 H30A 120.1 . .
C31 C30 H30A 120.1 . .
C30 C31 C32 122.6(6) . .
C30 C31 H31A 118.7 . .
C32 C31 H31A 118.7 . .
C33 C32 C31 119.2(5) . .
C33 C32 C38 121.3(5) . .
C31 C32 C38 119.5(5) . .
C32 C33 C27 118.7(6) . .
C32 C33 H33 120.6 . .
C27 C33 H33 120.6 . .
C35 C34 C39 119.9(5) . .
C35 C34 C9 120.8(4) . .
C39 C34 C9 119.3(5) . .
C34 C35 C36 121.8(5) . .
C34 C35 H35A 119.1 . .
C36 C35 H35A 119.1 . .
C37 C36 C35 117.3(5) . .
C37 C36 C20 123.1(5) . .
C35 C36 C20 119.6(4) . .
C36 C37 C38 122.3(5) . .
C36 C37 H37A 118.8 . .
C38 C37 H37A 118.8 . .
C39 C38 C37 118.3(5) . .
C39 C38 C32 119.0(5) . .
C37 C38 C32 122.6(5) . .
C38 C39 C34 120.2(5) . .
C38 C39 H39A 119.9 . .
C34 C39 H39A 119.9 . .
O8 C40 O7 121.7(5) . .
O8 C40 C41 118.9(5) . .
O7 C40 C41 119.4(5) . .
O8 C40 Cd2 56.5(3) . .
O7 C40 Cd2 66.0(3) . .
C41 C40 Cd2 168.6(4) . .
C46 C41 C42 119.5(5) . .
C46 C41 C40 121.9(5) . .
C42 C41 C40 118.6(5) . .
C43 C42 C41 121.0(5) . .
C43 C42 H42A 119.5 . .
C41 C42 H42A 119.5 . .
C42 C43 C44 119.4(5) . .
C42 C43 H43A 120.3 . .
C44 C43 H43A 120.3 . .
C45 C44 C43 119.2(5) . .
C45 C44 C50 119.1(5) . .
C43 C44 C50 121.7(5) . .
C44 C45 C47 118.2(5) . .
C44 C45 C46 119.6(5) . .
C47 C45 C46 122.2(5) . .
C41 C46 C45 121.3(5) . .
C41 C46 H46A 119.4 . .
C45 C46 H46A 119.4 . .
C48 C47 C45 120.7(5) . .
C48 C47 H47A 119.6 . .
C45 C47 H47A 119.6 . .
C47 C48 C49 121.3(5) . .
C47 C48 H48A 119.4 . .
C49 C48 H48A 119.4 . .
C50 C49 C48 118.8(5) . .
C50 C49 C73 120.4(5) . .
C48 C49 C73 120.6(5) . .
C49 C50 C44 121.9(5) . .
C49 C50 H50A 119.1 . .
C44 C50 H50A 119.1 . .
O10 C51 O9 125.1(6) . .
O10 C51 C52 120.1(5) . .
O9 C51 C52 114.8(6) . .
C53 C52 C57 118.8(5) . .
C53 C52 C51 119.7(5) . .
C57 C52 C51 121.4(5) . .
C52 C53 C54 122.4(5) . .
C52 C53 H53A 118.8 . .
C54 C53 H53A 118.8 . .
C53 C54 C58 122.6(5) . .
C53 C54 C55 118.4(5) . .
C58 C54 C55 119.1(5) . .
C54 C55 C61 119.3(5) . .
C54 C55 C56 119.1(5) . .
C61 C55 C56 121.7(5) . .
C57 C56 C55 120.3(6) . .
C57 C56 H56A 119.9 . .
C55 C56 H56A 119.9 . .
C56 C57 C52 120.9(6) . .
C56 C57 H57A 119.5 . .
C52 C57 H57A 119.5 . .
C59 C58 C54 120.9(5) . .
C59 C58 H58A 119.5 . .
C54 C58 H58A 119.5 . .
C58 C59 C60 121.4(5) . .
C58 C59 H59A 119.3 . .
C60 C59 H59A 119.3 . .
C61 C60 C59 117.6(5) . .
C61 C60 C75 121.3(5) . .
C59 C60 C75 121.0(5) . .
C60 C61 C55 121.7(5) . .
C60 C61 H61A 119.2 . .
C55 C61 H61A 119.2 . .
O12 C62 O11 122.3(6) . .
O12 C62 C63 119.5(6) . .
O11 C62 C63 118.2(6) . .
O12 C62 Cd1 62.1(3) . 4_676
O11 C62 Cd1 60.4(3) . 4_676
C63 C62 Cd1 175.4(5) . 4_676
C64 C63 C68 118.7(6) . .
C64 C63 C62 119.3(6) . .
C68 C63 C62 122.0(6) . .
C65 C64 C63 121.8(6) . .
C65 C64 H64A 119.1 . .
C63 C64 H64A 119.1 . .
C64 C65 C66 119.9(6) . .
C64 C65 H65A 120.0 . .
C66 C65 H65A 120.0 . .
C69 C66 C65 121.7(6) . .
C69 C66 C67 119.3(5) . .
C65 C66 C67 118.9(5) . .
C68 C67 C72 122.1(6) . .
C68 C67 C66 120.0(6) . .
C72 C67 C66 117.8(5) . .
C67 C68 C63 120.7(6) . .
C67 C68 H68A 119.6 . .
C63 C68 H68A 119.6 . .
C70 C69 C66 121.6(5) . .
C70 C69 H69A 119.2 . .
C66 C69 H69A 119.2 . .
C69 C70 C71 118.9(5) . .
C69 C70 C77 120.0(5) . .
C71 C70 C77 120.7(5) . .
C72 C71 C70 120.4(5) . .
C72 C71 H71A 119.8 . .
C70 C71 H71A 119.8 . .
C71 C72 C67 121.7(5) . .
C71 C72 H72A 119.2 . .
C67 C72 H72A 119.2 . .
C74 C73 C78 118.9(5) . .
C74 C73 C49 119.1(5) . .
C78 C73 C49 122.0(5) . .
C73 C74 C75 121.7(5) . .
C73 C74 H74A 119.1 . .
C75 C74 H74A 119.1 . .
C76 C75 C74 117.2(5) . .
C76 C75 C60 121.2(5) . .
C74 C75 C60 121.6(5) . .
C77 C76 C75 122.9(5) . .
C77 C76 H76A 118.6 . .
C75 C76 H76A 118.6 . .
C78 C77 C76 117.3(5) . .
C78 C77 C70 123.3(5) . .
C76 C77 C70 119.3(5) . .
C77 C78 C73 121.9(5) . .
C77 C78 H78A 119.0 . .
C73 C78 H78A 119.0 . .
N1 C79 H79A 109.5 . .
N1 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
N1 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
N1 C80 H80A 109.5 . .
N1 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
N1 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
O13 C81 N1 124.7(8) . .
O13 C81 H81A 117.7 . .
N1 C81 H81A 117.7 . .
N2 C82 H82A 109.5 . .
N2 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
N2 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
N2 C83 H83A 109.5 . .
N2 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
N2 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
N2 C84 O17 128.7(9) . .
N2 C84 H84A 115.7 . .
O17 C84 H84A 115.7 . .
C1 O1 Cd2 128.9(3) . .
C1 O1 Cd1 88.6(3) . .
Cd2 O1 Cd1 89.84(12) . .
C1 O2 Cd1 94.1(4) . .
C12 O3 Cd1 116.9(4) . 1_545
C12 O4 Cd2 139.8(4) . 1_545
C23 O5 Cd1 121.5(4) . 4_576
C23 O5 Cd2 85.3(4) . 4_576
Cd1 O5 Cd2 88.52(13) 4_576 4_576
C23 O6 Cd2 97.5(4) . 4_576
C40 O7 Cd3 127.5(4) . .
C40 O7 Cd2 86.6(3) . .
Cd3 O7 Cd2 110.04(14) . .
C40 O8 Cd2 96.3(3) . .
C51 O9 Cd2 127.3(4) . 1_545
C51 O10 Cd3 125.6(4) . 1_545
C62 O11 Cd1 90.2(4) . 4_676
C62 O12 Cd1 90.1(4) . 4_676
C81 O13 Cd3 121.2(5) . .
C81 N1 C79 120.6(7) . .
C81 N1 C80 122.1(7) . .
C79 N1 C80 117.2(6) . .
C84 N2 C83 117.7(8) . .
C84 N2 C82 123.1(8) . .
C83 N2 C82 119.1(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.174(4) 1_565
Cd1 O5 2.278(4) 4_575
Cd1 O11 2.295(4) 4_475
Cd1 O2 2.320(4) .
Cd1 O12 2.335(4) 4_475
Cd1 O1 2.449(4) .
Cd1 C62 2.641(6) 4_475
Cd1 C1 2.724(6) .
Cd1 Cd2 3.3979(8) .
Cd2 O9 2.232(4) 1_565
Cd2 O4 2.255(4) 1_565
Cd2 O6 2.300(4) 4_575
Cd2 O8 2.301(3) .
Cd2 O1 2.362(4) .
Cd2 O7 2.508(4) .
Cd2 O5 2.581(4) 4_575
Cd2 C40 2.741(6) .
Cd3 O10 2.204(4) 1_565
Cd3 O15 2.275(5) .
Cd3 O13 2.281(4) .
Cd3 O7 2.310(4) .
Cd3 O16 2.321(5) .
Cd3 O14 2.354(5) .
C1 O1 1.254(7) .
C1 O2 1.273(7) .
C1 C2 1.508(8) .
C2 C3 1.356(7) .
C2 C7 1.425(8) .
C3 C4 1.419(7) .
C3 H3A 0.9500 .
C4 C11 1.394(7) .
C4 C5 1.410(7) .
C5 C8 1.399(7) .
C5 C6 1.450(7) .
C6 C7 1.343(7) .
C6 H6A 0.9500 .
C7 H7A 0.9500 .
C8 C9 1.379(7) .
C8 H8A 0.9500 .
C9 C10 1.418(7) .
C9 C34 1.505(7) .
C10 C11 1.363(7) .
C10 H10A 0.9500 .
C11 H11A 0.9500 .
C12 O4 1.250(7) .
C12 O3 1.275(7) .
C12 C13 1.491(8) .
C13 C18 1.362(8) .
C13 C14 1.435(8) .
C14 C15 1.355(8) .
C14 H14A 0.9500 .
C15 C16 1.414(7) .
C15 H15A 0.9500 .
C16 C19 1.414(7) .
C16 C17 1.434(7) .
C17 C22 1.425(7) .
C17 C18 1.428(7) .
C18 H18A 0.9500 .
C19 C20 1.374(7) .
C19 H19A 0.9500 .
C20 C21 1.433(7) .
C20 C36 1.472(7) .
C21 C22 1.344(7) .
C21 H21A 0.9500 .
C22 H22A 0.9500 .
C23 O5 1.249(7) .
C23 O6 1.281(7) .
C23 C24 1.540(8) .
C24 C25 1.347(8) .
C24 C29 1.388(9) .
C25 C26 1.435(8) .
C25 H25A 0.9500 .
C26 C30 1.360(8) .
C26 C27 1.418(8) .
C27 C28 1.386(8) .
C27 C33 1.466(8) .
C28 C29 1.387(8) .
C28 H28A 0.9500 .
C29 H29A 0.9500 .
C30 C31 1.384(7) .
C30 H30A 0.9500 .
C31 C32 1.402(7) .
C31 H31A 0.9500 .
C32 C33 1.383(8) .
C32 C38 1.492(7) .
C33 H33 0.9500 .
C34 C35 1.368(7) .
C34 C39 1.407(6) .
C35 C36 1.409(7) .
C35 H35A 0.9500 .
C36 C37 1.393(7) .
C37 C38 1.404(7) .
C37 H37A 0.9500 .
C38 C39 1.394(7) .
C39 H39A 0.9500 .
C40 O8 1.258(7) .
C40 O7 1.266(6) .
C40 C41 1.494(7) .
C41 C46 1.351(7) .
C41 C42 1.421(7) .
C42 C43 1.385(7) .
C42 H42A 0.9500 .
C43 C44 1.414(7) .
C43 H43A 0.9500 .
C44 C45 1.412(7) .
C44 C50 1.410(7) .
C45 C47 1.414(7) .
C45 C46 1.413(7) .
C46 H46A 0.9500 .
C47 C48 1.373(7) .
C47 H47A 0.9500 .
C48 C49 1.395(7) .
C48 H48A 0.9500 .
C49 C50 1.366(7) .
C49 C73 1.499(7) .
C50 H50A 0.9500 .
C51 O10 1.249(7) .
C51 O9 1.288(7) .
C51 C52 1.494(8) .
C52 C53 1.386(8) .
C52 C57 1.393(8) .
C53 C54 1.396(8) .
C53 H53A 0.9500 .
C54 C58 1.400(7) .
C54 C55 1.406(7) .
C55 C61 1.421(7) .
C55 C56 1.435(7) .
C56 C57 1.368(8) .
C56 H56A 0.9500 .
C57 H57A 0.9500 .
C58 C59 1.376(8) .
C58 H58A 0.9500 .
C59 C60 1.422(7) .
C59 H59A 0.9500 .
C60 C61 1.384(7) .
C60 C75 1.473(7) .
C61 H61A 0.9500 .
C62 O12 1.232(7) .
C62 O11 1.299(7) .
C62 C63 1.493(8) .
C62 Cd1 2.641(6) 4_676
C63 C64 1.404(9) .
C63 C68 1.418(8) .
C64 C65 1.373(8) .
C64 H64A 0.9500 .
C65 C66 1.429(8) .
C65 H65A 0.9500 .
C66 C69 1.418(7) .
C66 C67 1.425(8) .
C67 C68 1.389(8) .
C67 C72 1.393(8) .
C68 H68A 0.9500 .
C69 C70 1.354(8) .
C69 H69A 0.9500 .
C70 C71 1.416(7) .
C70 C77 1.487(7) .
C71 C72 1.379(7) .
C71 H71A 0.9500 .
C72 H72A 0.9500 .
C73 C74 1.380(7) .
C73 C78 1.390(7) .
C74 C75 1.396(7) .
C74 H74A 0.9500 .
C75 C76 1.395(7) .
C76 C77 1.392(7) .
C76 H76A 0.9500 .
C77 C78 1.384(7) .
C78 H78A 0.9500 .
C79 N1 1.474(9) .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C80 N1 1.486(9) .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C81 O13 1.232(8) .
C81 N1 1.322(9) .
C81 H81A 0.9500 .
C82 N2 1.436(9) .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C83 N2 1.431(9) .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C84 N2 1.280(10) .
C84 O17 1.314(9) .
C84 H84A 0.9500 .
O3 Cd1 2.174(4) 1_545
O4 Cd2 2.255(4) 1_545
O5 Cd1 2.278(4) 4_576
O5 Cd2 2.581(4) 4_576
O6 Cd2 2.300(4) 4_576
O9 Cd2 2.232(4) 1_545
O10 Cd3 2.204(4) 1_545
O11 Cd1 2.295(4) 4_676
O12 Cd1 2.335(4) 4_676
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 -0.427 0.532 0.033 3716 807 ' '
