#------------------------------------------------------------------------------
#$Date: 2019-11-03 15:16:30 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221732 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/86/4128651.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_4128651
loop_
_publ_author_name
'Frentzel-Beyme, Louis'
'Kloß, Marvin'
'Kolodzeiski, Pascal'
'Pallach, Roman'
'Henke, Sebastian'
_publ_section_title
;
 Meltable Mixed-Linker Zeolitic Imidazolate Frameworks and Their
 Microporous Glasses: From Melting Point Engineering to Selective
 Hydrocarbon Sorption.
;
_journal_issue                   31
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12362
_journal_page_last               12371
_journal_paper_doi               10.1021/jacs.9b05558
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         '0.06(C111.36 H103.36 N64 Zn16)'
_chemical_formula_sum            'C6.96 H6.46 N4 Zn'
_chemical_formula_weight         211.51
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-06-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   15.4724(7)
_cell_length_b                   15.5973(11)
_cell_length_c                   18.1477(8)
_cell_measurement_reflns_used    4279
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      27.6100
_cell_measurement_theta_min      2.8200
_cell_volume                     4379.5(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0560
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     35.00  94.00   0.50  110.00    --   18.92 179.00 -90.00  118
  2  ω     34.00  72.00   0.50  110.00    --   18.92 179.00   0.00   76
  3  ω    -41.00  17.00   0.50  110.00    --  -20.33  57.00  60.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0205743000
_diffrn_orient_matrix_UB_12      0.0366953000
_diffrn_orient_matrix_UB_13      0.0150671000
_diffrn_orient_matrix_UB_21      0.0272010000
_diffrn_orient_matrix_UB_22      -0.0024053000
_diffrn_orient_matrix_UB_23      0.0313584000
_diffrn_orient_matrix_UB_31      0.0305699000
_diffrn_orient_matrix_UB_32      0.0268477000
_diffrn_orient_matrix_UB_33      -0.0177855000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13517
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.498
_diffrn_reflns_theta_min         2.167
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.200
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       prism
_exptl_crystal_F_000             1700
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.155
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         5288
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0519
_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)+(0.0526P)²+8.2581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1379
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4059
_reflns_number_total             5288
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            asZIF-62-Zn-bim_0-24_final.cif
_cod_data_source_block           ZIF-62-Zn-bim_0-24
_cod_database_code               4128651
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Zn N4 C6 H6'
_chemical_oxdiff_usercomment     'MK15 - ZIF-62 im:bim 14:1'
_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.
;
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C23B-C22B \\sim C23A-C22A
 with sigma of 0.02
 N21-C22A \\sim N21-C22B
 with sigma of 0.02
 N22-C23A \\sim N22-C23B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C22A \\sim C22B \\sim C23A \\sim C23B: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. Others
 Fixed Sof: H12(0.5) H13(0.5) C14(0.48) H14(0.48) C15(0.48) H15(0.48)
 C16(0.48) H16(0.48) C17(0.48) H17(0.48) C22A(0.5) H22A(0.5) C22B(0.5)
 H22B(0.5) C23A(0.5) H23A(0.5) C23B(0.5) H23B(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
 C21(H21), C22A(H22A), C22B(H22B), C23A(H23A), C23B(H23B), C31(H31), C32(H32),
 C33(H33), C41(H41), C42(H42), C43(H43)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.045
_oxdiff_exptl_absorpt_empirical_full_min 0.928
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Zn1 Zn 0.50495(3) 0.33731(3) 0.31193(3) 0.04239(14) Uani 1 1 d . . . . .
Zn2 Zn 0.20043(3) 0.13821(3) 0.40790(3) 0.04182(14) Uani 1 1 d . . . . .
N11 N 0.4402(2) 0.2377(2) 0.35314(18) 0.0424(8) Uani 1 1 d . . . . .
N12 N 0.3235(2) 0.1638(2) 0.3889(2) 0.0466(8) Uani 1 1 d . . . . .
N21 N 0.5985(2) 0.3668(2) 0.38222(19) 0.0498(9) Uani 1 1 d D . . . .
N22 N 0.6730(2) 0.3776(2) 0.48675(19) 0.0480(9) Uani 1 1 d D . . . .
N31 N 0.4205(2) 0.4328(2) 0.30542(17) 0.0429(7) Uani 1 1 d . . . . .
N32 N 0.3353(2) 0.5374(2) 0.34806(19) 0.0471(8) Uani 1 1 d . . . . .
N41 N 0.5575(2) 0.3100(2) 0.21521(18) 0.0440(8) Uani 1 1 d . . . . .
N42 N 0.6318(2) 0.2362(2) 0.13174(17) 0.0407(7) Uani 1 1 d . . . . .
C11 C 0.3540(2) 0.2362(3) 0.3605(2) 0.0385(8) Uani 1 1 d . . . . .
H11 H 0.318007 0.282797 0.346725 0.046 Uiso 1 1 calc R . . . .
C12 C 0.4673(3) 0.1609(3) 0.3815(3) 0.0558(12) Uani 1 1 d . . . . .
H12 H 0.525680 0.142528 0.385237 0.067 Uiso 0.5 1 calc R . P A 2
C13 C 0.3976(3) 0.1155(3) 0.4034(3) 0.0654(14) Uani 1 1 d . . . . .
H13 H 0.398686 0.060118 0.425111 0.078 Uiso 0.5 1 calc R . P B 2
C14 C 0.4085(8) 0.0407(6) 0.4514(6) 0.065(3) Uani 0.48 1 d . . P C 1
H14 H 0.360397 0.012738 0.473272 0.078 Uiso 0.48 1 calc R . P C 1
C15 C 0.4908(9) 0.0131(7) 0.4632(6) 0.070(3) Uani 0.48 1 d . . P C 1
H15 H 0.499347 -0.038360 0.490155 0.084 Uiso 0.48 1 calc R . P C 1
C16 C 0.5625(9) 0.0569(9) 0.4375(7) 0.083(4) Uani 0.48 1 d . . P C 1
H16 H 0.618166 0.033697 0.446905 0.100 Uiso 0.48 1 calc R . P C 1
C17 C 0.5565(8) 0.1348(7) 0.3980(6) 0.064(3) Uani 0.48 1 d . . P C 1
H17 H 0.605528 0.167230 0.383423 0.077 Uiso 0.48 1 calc R . P C 1
C21 C 0.6025(3) 0.3509(3) 0.4526(2) 0.0444(9) Uani 1 1 d . . . . .
H21 H 0.557393 0.321901 0.477929 0.053 Uiso 1 1 calc R . . . .
C22A C 0.6835(7) 0.3842(9) 0.3623(7) 0.067(3) Uani 0.5 1 d D U P D 1
H22A H 0.705537 0.391093 0.313801 0.081 Uiso 0.5 1 calc R . P D 1
C22B C 0.6609(9) 0.4289(9) 0.3755(8) 0.083(3) Uani 0.5 1 d D U P D 2
H22B H 0.670730 0.461326 0.332039 0.100 Uiso 0.5 1 calc R . P D 2
C23A C 0.7285(7) 0.3894(9) 0.4265(6) 0.068(3) Uani 0.5 1 d D U P D 1
H23A H 0.788874 0.399499 0.429959 0.082 Uiso 0.5 1 calc R . P D 1
C23B C 0.7067(9) 0.4381(10) 0.4386(7) 0.085(3) Uani 0.5 1 d D U P D 2
H23B H 0.752143 0.477589 0.447946 0.102 Uiso 0.5 1 calc R . P D 2
C31 C 0.4004(3) 0.4858(3) 0.3606(2) 0.0417(9) Uani 1 1 d . . . . .
H31 H 0.431222 0.486058 0.405836 0.050 Uiso 1 1 calc R . . . .
C32 C 0.3642(4) 0.4543(3) 0.2521(3) 0.0753(17) Uani 1 1 d . . . . .
H32 H 0.361437 0.429595 0.204328 0.090 Uiso 1 1 calc R . . . .
C33 C 0.3120(4) 0.5173(4) 0.2779(3) 0.087(2) Uani 1 1 d . . . . .
H33 H 0.266196 0.543338 0.251193 0.104 Uiso 1 1 calc R . . . .
C41 C 0.5947(3) 0.2365(3) 0.1975(2) 0.0455(9) Uani 1 1 d . . . . .
H41 H 0.594854 0.188075 0.229292 0.055 Uiso 1 1 calc R . . . .
C42 C 0.5724(5) 0.3615(3) 0.1562(3) 0.083(2) Uani 1 1 d . . . . .
H42 H 0.554827 0.419557 0.151541 0.100 Uiso 1 1 calc R . . . .
C43 C 0.6169(4) 0.3155(3) 0.1051(3) 0.0758(17) Uani 1 1 d . . . . .
H43 H 0.634618 0.335995 0.058156 0.091 Uiso 1 1 calc R . . . .
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
15 -1 18 0.0956
-16 1 -18 0.0909
-15 -13 11 0.1033
-11 -13 16 0.1030
6 -8 23 0.1056
14 -2 19 0.0951
13 16 -9 0.0418
1 22 3 0.0532
-12 14 14 0.0592
2 -21 -6 0.1049
11 -15 -14 0.0968
-11 -12 -17 0.0977
0 -2 -25 0.1212
3 6 24 0.0946
-5 -2 -1 0.0898
5 1 2 0.0946
-4 5 -3 0.0647
-5 2 -1 0.0752
5 -5 2 0.1082
2 -5 3 0.1224
5 -4 -3 0.0925
2 -3 -5 0.0939
-1 -5 -2 0.0992
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
N21 Zn1 N11 107.80(14) . .
N21 Zn1 N31 110.20(15) . .
N31 Zn1 N11 106.03(13) . .
N41 Zn1 N11 111.75(14) . .
N41 Zn1 N21 108.68(14) . .
N41 Zn1 N31 112.28(14) . .
N12 Zn2 N32 109.38(15) . 8_655
N12 Zn2 N42 107.15(14) . 6_556
N22 Zn2 N12 113.68(15) 4_456 .
N22 Zn2 N32 111.74(15) 4_456 8_655
N22 Zn2 N42 109.33(14) 4_456 6_556
N32 Zn2 N42 105.12(14) 8_655 6_556
C11 N11 Zn1 123.4(3) . .
C11 N11 C12 104.6(3) . .
C12 N11 Zn1 132.0(3) . .
C11 N12 Zn2 125.7(3) . .
C11 N12 C13 103.8(4) . .
C13 N12 Zn2 130.5(3) . .
C21 N21 Zn1 128.4(3) . .
C21 N21 C22A 104.3(6) . .
C21 N21 C22B 100.8(7) . .
C22A N21 Zn1 124.6(5) . .
C22B N21 Zn1 128.3(6) . .
C21 N22 Zn2 126.3(3) . 4_556
C21 N22 C23A 100.4(6) . .
C21 N22 C23B 103.3(6) . .
C23A N22 Zn2 129.9(6) . 4_556
C31 N31 Zn1 125.0(3) . .
C31 N31 C32 103.5(4) . .
C32 N31 Zn1 131.1(3) . .
C31 N32 Zn2 127.2(3) . 8_665
C31 N32 C33 103.0(4) . .
C33 N32 Zn2 128.3(3) . 8_665
C41 N41 Zn1 125.5(3) . .
C41 N41 C42 104.3(4) . .
C42 N41 Zn1 129.9(3) . .
C41 N42 Zn2 123.9(3) . 6_656
C41 N42 C43 104.3(3) . .
C43 N42 Zn2 131.7(3) . 6_656
N12 C11 N11 114.1(4) . .
N11 C12 C17 127.3(6) . .
C13 C12 N11 108.9(4) . .
C13 C12 C17 123.1(6) . .
N12 C13 C14 129.5(6) . .
C12 C13 N12 108.6(4) . .
C12 C13 C14 119.9(6) . .
C15 C14 C13 117.0(10) . .
C14 C15 C16 122.8(11) . .
C15 C16 C17 122.8(11) . .
C16 C17 C12 113.8(10) . .
N21 C21 N22 116.0(4) . .
C23A C22A N21 105.9(9) . .
C23B C22B N21 111.6(10) . .
C22A C23A N22 110.3(9) . .
C22B C23B N22 105.3(10) . .
N32 C31 N31 115.5(4) . .
N31 C32 C33 108.6(4) . .
C32 C33 N32 109.5(4) . .
N41 C41 N42 114.2(4) . .
N41 C42 C43 108.2(4) . .
N42 C43 C42 109.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N11 1.994(3) .
Zn1 N21 1.983(4) .
Zn1 N31 1.985(3) .
Zn1 N41 1.981(3) .
Zn2 N12 1.975(3) .
Zn2 N22 1.974(3) 4_456
Zn2 N32 1.989(4) 8_655
Zn2 N42 1.995(3) 6_556
N11 C11 1.340(5) .
N11 C12 1.369(5) .
N12 C11 1.328(5) .
N12 C13 1.397(6) .
N21 C21 1.303(5) .
N21 C22A 1.391(10) .
N21 C22B 1.373(11) .
N22 C21 1.323(5) .
N22 C23A 1.402(10) .
N22 C23B 1.387(11) .
N31 C31 1.335(5) .
N31 C32 1.345(5) .
N32 C31 1.309(5) .
N32 C33 1.359(6) .
N41 C41 1.322(5) .
N41 C42 1.358(6) .
N42 C41 1.325(5) .
N42 C43 1.348(6) .
C12 C13 1.350(7) .
C12 C17 1.469(12) .
C13 C14 1.466(11) .
C14 C15 1.360(16) .
C15 C16 1.384(18) .
C16 C17 1.413(17) .
C22A C23A 1.359(12) .
C22B C23B 1.354(13) .
C32 C33 1.355(7) .
C42 C43 1.360(7) .
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
15.2668 -1.1104 18.2580 -0.0798 0.9905 0.1122
-15.5650 0.7976 -17.9312 0.0793 -0.9876 -0.1355
-14.5880 -13.0673 11.4232 -0.0073 -0.0072 -0.9999
-10.6441 -13.3194 16.0688 -0.0277 0.2464 -0.9688
6.2359 -7.9253 22.7252 -0.0767 0.9013 -0.4263
14.3487 -2.0191 19.1534 -0.0807 0.9958 0.0438
12.5671 16.2566 -8.8850 0.2041 0.0241 0.9787
0.7194 21.7624 3.3444 0.8342 0.0721 0.5468
-12.2147 13.6165 14.0768 0.9631 0.0764 -0.2582
1.8764 -21.3241 -5.7197 -0.9073 -0.0770 -0.4134
11.4239 -14.6814 -13.5255 -0.9776 -0.0781 0.1956
-10.9845 -12.0116 -16.9921 -0.4708 -0.8027 -0.3561
-0.0090 -2.0186 -24.9473 -0.4498 -0.7777 0.3892
3.0034 6.0164 23.9586 0.5200 0.8185 -0.1728
-4.9890 -2.0030 -1.0068 0.0140 -0.1625 -0.1884
4.9888 1.0048 2.0032 -0.0356 0.1961 0.1439
-3.9886 4.9895 -2.9918 0.2201 -0.2143 0.0652
-4.9870 1.9932 -1.0015 0.1607 -0.1719 -0.0811
4.9858 -4.9895 1.9953 -0.2556 0.2102 -0.0170
1.9935 -4.9911 2.9893 -0.1791 0.1600 -0.1262
4.9847 -3.9946 -2.9923 -0.2942 0.0514 0.0984
1.9920 -2.9996 -4.9904 -0.2262 -0.0951 0.0691
-1.0007 -4.9977 -2.0034 -0.1930 -0.0780 -0.1291
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 0.000 0.000 0.500 310.3 76.7
2 0.000 0.500 0.000 310.3 76.7
3 0.500 0.000 0.000 310.3 76.7
4 0.500 0.500 0.500 310.3 76.7
