#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:05:35 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179651 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/04/4510407.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_4510407
loop_
_publ_author_name
'Alawisi, Hussah'
'Li, Bin'
'He, Yabing'
'Arman, Hadi D.'
'Asiri, Abdullah M.'
'Wang, Hailong'
'Chen, Banglin'
_publ_section_title
;
 A Microporous Metal--Organic Framework Constructed from a New
 Tetracarboxylic Acid for Selective Gas Separation
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2522
_journal_paper_doi               10.1021/cg500235j
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C50 H36 N2 O10 Zn2, C6 H14 N2 O2, O2'
_chemical_formula_sum            'C56 H50 N4 O14 Zn2'
_chemical_formula_weight         1133.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/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                90.00
_cell_angle_beta                 116.226(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.053(6)
_cell_length_b                   11.363(4)
_cell_length_c                   18.518(6)
_cell_measurement_reflns_used    5879
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      28.97
_cell_measurement_theta_min      2.36
_cell_volume                     3218.9(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      98(2)
_diffrn_detector_area_resol_mean 16.2141
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku AFC12/Saturn 724 CCD'
_diffrn_measurement_method       '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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19813
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.79
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.062
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.650
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         5629
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.663
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.1088
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3484
_refine_ls_wR_factor_ref         0.3606
_reflns_number_gt                5199
_reflns_number_total             5629
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500235j_si_002.cif
_cod_data_source_block           qq
_cod_depositor_comments          'Adding full bibliography for 4510407.cif.'
_cod_original_cell_volume        3219.0(18)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4510407
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1399(3) 0.6237(5) 0.5640(4) 0.0296(12) Uani 1 1 d . . .
C2 C 0.2273(3) 0.6861(5) 0.6013(3) 0.0277(11) Uani 1 1 d . . .
C3 C 0.2881(4) 0.6588(5) 0.6779(3) 0.0328(12) Uani 1 1 d . . .
H3 H 0.2755 0.6028 0.7078 0.039 Uiso 1 1 calc R . .
C4 C 0.3698(4) 0.7161(6) 0.7109(3) 0.0379(13) Uani 1 1 d . . .
H4 H 0.4108 0.6995 0.7632 0.046 Uiso 1 1 calc R . .
C5 C 0.3884(4) 0.7964(6) 0.6654(3) 0.0383(13) Uani 1 1 d . . .
H5 H 0.4427 0.8331 0.6877 0.046 Uiso 1 1 calc R . .
C6 C 0.3286(3) 0.8251(5) 0.5868(3) 0.0284(11) Uani 1 1 d . . .
C7 C 0.2466(3) 0.7719(5) 0.5558(3) 0.0262(11) Uani 1 1 d . . .
H7 H 0.2042 0.7928 0.5049 0.031 Uiso 1 1 calc R . .
C8 C 0.2435(3) 1.1761(5) 0.4088(4) 0.0349(13) Uani 1 1 d . . .
C9 C 0.2268(4) 1.2058(7) 0.3302(4) 0.0438(15) Uani 1 1 d . . .
H9 H 0.2580 1.1690 0.3063 0.053 Uiso 1 1 calc R . .
C10 C 0.1637(4) 1.2904(8) 0.2871(4) 0.055(2) Uani 1 1 d . . .
H10 H 0.1542 1.3101 0.2351 0.067 Uiso 1 1 calc R . .
C11 C 0.1159(4) 1.3444(7) 0.3209(5) 0.0516(18) Uani 1 1 d . . .
H11 H 0.0743 1.4010 0.2922 0.062 Uiso 1 1 calc R . .
C12 C 0.1304(4) 1.3131(5) 0.3998(4) 0.0362(13) Uani 1 1 d . . .
C13 C 0.1930(4) 1.2297(5) 0.4427(4) 0.0343(12) Uani 1 1 d . . .
H13 H 0.2018 1.2091 0.4943 0.041 Uiso 1 1 calc R . .
C14 C 0.0797(4) 1.3739(6) 0.4381(4) 0.0355(13) Uani 1 1 d . . .
C15 C 0.4279(4) 1.1917(5) 0.4312(3) 0.0299(11) Uani 1 1 d . . .
H15 H 0.3914 1.2562 0.4097 0.036 Uiso 1 1 calc R . .
C16 C 0.3982(4) 1.0941(4) 0.4609(4) 0.0274(12) Uani 1 1 d . . .
C17 C 0.3118(4) 1.0881(5) 0.4557(4) 0.0295(12) Uani 1 1 d . . .
C18 C 0.2924(3) 1.0000(5) 0.4962(3) 0.0283(11) Uani 1 1 d . . .
H18 H 0.2373 0.9998 0.4951 0.034 Uiso 1 1 calc R . .
C19 C 0.3512(4) 0.9105(4) 0.5389(3) 0.0278(12) Uani 1 1 d . . .
C20 C 0.4327(3) 0.9076(4) 0.5356(3) 0.0268(11) Uani 1 1 d . . .
C21 C 0.4567(3) 1.0004(5) 0.4989(3) 0.0261(10) Uani 1 1 d . . .
C22 C 0.4904(4) 0.8081(5) 0.5660(3) 0.0307(12) Uani 1 1 d . . .
H22 H 0.4718 0.7423 0.5841 0.037 Uiso 1 1 calc R . .
C23 C 0.1227(7) 0.2166(9) 0.8152(7) 0.094(3) Uani 1 1 d DU . .
H23A H 0.1691 0.1721 0.8559 0.141 Uiso 1 1 d R . .
H23B H 0.0967 0.1713 0.7665 0.141 Uiso 1 1 d R . .
H23C H 0.0793 0.2346 0.8333 0.141 Uiso 1 1 d R . .
C24 C 0.2193(8) 0.3832(11) 0.8747(6) 0.092(3) Uani 1 1 d U . .
H24A H 0.1991 0.3812 0.9156 0.137 Uiso 1 1 d R . .
H24B H 0.2257 0.4636 0.8622 0.137 Uiso 1 1 d R . .
H24C H 0.2747 0.3439 0.8940 0.137 Uiso 1 1 d R . .
C25 C 0.1309(6) 0.3688(7) 0.7313(4) 0.059(2) Uani 1 1 d . . .
H25 H 0.1555 0.4401 0.7273 0.071 Uiso 1 1 d R . .
O6B O 0.0830(7) 0.0502(10) 0.9376(9) 0.083(3) Uani 0.539(5) 1 d PD A 2
O8 O 0.5464(16) 0.501(2) 0.6058(17) 0.137(5) Uiso 0.461(5) 1 d P A 1
N1 N 0.1574(5) 0.3248(6) 0.8030(4) 0.0646(18) Uani 1 1 d D . .
N2B N -0.0631(6) 0.0185(10) 0.8855(7) 0.060(2) Uani 0.539(5) 1 d PD A 2
O1 O 0.1315(3) 0.5383(4) 0.6029(3) 0.0393(10) Uani 1 1 d . . .
O2 O 0.0841(3) 0.6599(4) 0.4977(3) 0.0396(10) Uani 1 1 d . . .
O3 O 0.0881(3) 1.3368(4) 0.5041(3) 0.0413(10) Uani 1 1 d . . .
O4 O 0.0338(3) 1.4599(4) 0.3990(3) 0.0445(11) Uani 1 1 d . . .
O5 O 0.0785(3) 0.3266(4) 0.6701(3) 0.0427(11) Uani 1 1 d . . .
Zn1 Zn 0.03282(3) 0.41828(5) 0.56828(3) 0.0254(4) Uani 1 1 d . . .
C26B C -0.1463(9) 0.0684(19) 0.8721(15) 0.097(5) Uani 0.539(5) 1 d PDU A 2
H26D H -0.1862 0.0619 0.8161 0.145 Uiso 0.539(5) 1 d PR A 2
H26E H -0.1387 0.1499 0.8875 0.145 Uiso 0.539(5) 1 d PR A 2
H26F H -0.1693 0.0267 0.9036 0.145 Uiso 0.539(5) 1 d PR A 2
C27B C -0.0635(14) -0.0959(12) 0.8527(13) 0.087(4) Uani 0.539(5) 1 d PDU A 2
H27D H -0.0574 -0.1589 0.8894 0.131 Uiso 0.539(5) 1 d PR A 2
H27E H -0.0151 -0.0973 0.8393 0.131 Uiso 0.539(5) 1 d PR A 2
H27F H -0.1171 -0.1055 0.8046 0.131 Uiso 0.539(5) 1 d PR A 2
C28B C 0.0147(7) 0.0790(11) 0.9335(9) 0.055(3) Uani 0.539(5) 1 d PD A 2
H28B H 0.0121 0.1443 0.9626 0.066 Uiso 0.539(5) 1 d PR A 2
N2A N 0.5686(7) 1.1402(11) 0.6877(8) 0.060(2) Uani 0.461(5) 1 d PD A 1
C28A C 0.6242(8) 1.1914(13) 0.6581(9) 0.055(3) Uani 0.461(5) 1 d PD A 1
H28A H 0.6053 1.2563 0.6242 0.066 Uiso 0.461(5) 1 d PR A 1
O6A O 0.6960(8) 1.1515(11) 0.6770(10) 0.083(3) Uani 0.461(5) 1 d PD A 1
C27A C 0.5959(15) 1.0365(15) 0.7369(13) 0.087(4) Uani 0.461(5) 1 d PDU A 1
H27A H 0.5957 0.9701 0.7047 0.131 Uiso 0.461(5) 1 d PR A 1
H27B H 0.5570 1.0216 0.7607 0.131 Uiso 0.461(5) 1 d PR A 1
H27C H 0.6540 1.0488 0.7786 0.131 Uiso 0.461(5) 1 d PR A 1
C26A C 0.4811(10) 1.186(2) 0.6600(16) 0.097(5) Uani 0.461(5) 1 d PDU A 1
H26A H 0.4764 1.2588 0.6318 0.145 Uiso 0.461(5) 1 d PR A 1
H26B H 0.4699 1.2004 0.7057 0.145 Uiso 0.461(5) 1 d PR A 1
H26C H 0.4392 1.1309 0.6246 0.145 Uiso 0.461(5) 1 d PR A 1
O9 O 0.3544(14) 0.466(2) 0.5540(13) 0.137(5) Uiso 0.539(5) 1 d P A 2
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'
Zn Zn 0.2839 1.4301 '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
O2 C1 O1 126.3(5) . .
O2 C1 C2 117.7(5) . .
O1 C1 C2 116.0(5) . .
C3 C2 C7 120.0(5) . .
C3 C2 C1 120.6(5) . .
C7 C2 C1 119.4(5) . .
C2 C3 C4 119.7(5) . .
C2 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
C5 C4 C3 119.6(5) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C4 C5 C6 122.4(5) . .
C4 C5 H5 118.8 . .
C6 C5 H5 118.8 . .
C7 C6 C5 117.7(5) . .
C7 C6 C19 121.3(5) . .
C5 C6 C19 121.0(5) . .
C6 C7 C2 120.5(5) . .
C6 C7 H7 119.7 . .
C2 C7 H7 119.7 . .
C9 C8 C13 118.5(5) . .
C9 C8 C17 121.0(5) . .
C13 C8 C17 120.4(5) . .
C8 C9 C10 120.8(5) . .
C8 C9 H9 119.6 . .
C10 C9 H9 119.6 . .
C11 C10 C9 120.5(6) . .
C11 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
C10 C11 C12 119.3(6) . .
C10 C11 H11 120.3 . .
C12 C11 H11 120.3 . .
C13 C12 C11 120.3(5) . .
C13 C12 C14 120.0(5) . .
C11 C12 C14 119.7(5) . .
C12 C13 C8 120.5(6) . .
C12 C13 H13 119.7 . .
C8 C13 H13 119.7 . .
O3 C14 O4 127.0(5) . .
O3 C14 C12 117.9(5) . .
O4 C14 C12 115.1(5) . .
C22 C15 C16 121.0(5) 3_676 .
C22 C15 H15 119.5 3_676 .
C16 C15 H15 119.5 . .
C21 C16 C15 119.0(4) . .
C21 C16 C17 118.3(5) . .
C15 C16 C17 122.7(5) . .
C18 C17 C16 119.0(5) . .
C18 C17 C8 119.4(5) . .
C16 C17 C8 121.5(5) . .
C17 C18 C19 123.4(5) . .
C17 C18 H18 118.3 . .
C19 C18 H18 118.3 . .
C18 C19 C20 117.6(5) . .
C18 C19 C6 120.3(5) . .
C20 C19 C6 122.1(5) . .
C21 C20 C19 120.2(5) . .
C21 C20 C22 118.8(4) . .
C19 C20 C22 121.0(5) . .
C20 C21 C16 120.8(4) . .
C20 C21 C21 119.2(6) . 3_676
C16 C21 C21 120.0(6) . 3_676
C15 C22 C20 121.4(5) 3_676 .
C15 C22 H22 119.3 3_676 .
C20 C22 H22 119.3 . .
N1 C23 H23A 108.9 . .
N1 C23 H23B 111.5 . .
H23A C23 H23B 109.5 . .
N1 C23 H23C 108.0 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N1 C24 H24A 110.0 . .
N1 C24 H24B 109.3 . .
H24A C24 H24B 109.4 . .
N1 C24 H24C 109.1 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O5 C25 N1 126.4(9) . .
O5 C25 H25 116.8 . .
N1 C25 H25 116.8 . .
C25 N1 C23 120.9(9) . .
C25 N1 C24 123.1(8) . .
C23 N1 C24 116.0(8) . .
C28B N2B C27B 122.4(11) . .
C28B N2B C26B 119.9(11) . .
C27B N2B C26B 117.6(13) . .
C1 O1 Zn1 128.7(4) . .
C1 O2 Zn1 124.7(4) . 3_566
C14 O3 Zn1 122.6(4) . 1_565
C14 O4 Zn1 129.7(4) . 3_576
C25 O5 Zn1 120.4(5) . .
O5 Zn1 O2 102.18(18) . 3_566
O5 Zn1 O3 103.12(19) . 1_545
O2 Zn1 O3 91.96(19) 3_566 1_545
O5 Zn1 O1 97.45(18) . .
O2 Zn1 O1 159.95(18) 3_566 .
O3 Zn1 O1 87.53(18) 1_545 .
O5 Zn1 O4 96.29(19) . 3_576
O2 Zn1 O4 87.05(19) 3_566 3_576
O3 Zn1 O4 160.32(18) 1_545 3_576
O1 Zn1 O4 86.75(19) . 3_576
O5 Zn1 Zn1 172.16(15) . 3_566
O2 Zn1 Zn1 81.87(12) 3_566 3_566
O3 Zn1 Zn1 83.31(13) 1_545 3_566
O1 Zn1 Zn1 78.16(12) . 3_566
O4 Zn1 Zn1 77.09(13) 3_576 3_566
N2B C26B H26D 109.2 . .
N2B C26B H26E 109.6 . .
H26D C26B H26E 109.5 . .
N2B C26B H26F 109.6 . .
H26D C26B H26F 109.5 . .
H26E C26B H26F 109.5 . .
N2B C27B H27D 113.4 . .
N2B C27B H27E 106.3 . .
H27D C27B H27E 109.5 . .
N2B C27B H27F 108.6 . .
H27D C27B H27F 109.5 . .
H27E C27B H27F 109.5 . .
O6B C28B N2B 122.3(11) . .
O6B C28B H28B 118.8 . .
N2B C28B H28B 118.9 . .
C28A N2A C27A 120.0(12) . .
C28A N2A C26A 118.5(12) . .
C27A N2A C26A 121.1(15) . .
O6A C28A N2A 120.2(12) . .
O6A C28A H28A 120.1 . .
N2A C28A H28A 119.8 . .
N2A C27A H27A 109.8 . .
N2A C27A H27B 109.9 . .
H27A C27A H27B 109.5 . .
N2A C27A H27C 108.7 . .
H27A C27A H27C 109.5 . .
H27B C27A H27C 109.5 . .
N2A C26A H26A 109.2 . .
N2A C26A H26B 108.9 . .
H26A C26A H26B 109.5 . .
N2A C26A H26C 110.2 . .
H26A C26A H26C 109.5 . .
H26B C26A H26C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.244(7) .
C1 O1 1.254(7) .
C1 C2 1.514(7) .
C2 C3 1.372(8) .
C2 C7 1.420(7) .
C3 C4 1.409(8) .
C3 H3 0.9300 .
C4 C5 1.371(9) .
C4 H4 0.9300 .
C5 C6 1.398(8) .
C5 H5 0.9300 .
C6 C7 1.393(7) .
C6 C19 1.475(8) .
C7 H7 0.9300 .
C8 C9 1.396(9) .
C8 C13 1.407(8) .
C8 C17 1.490(8) .
C9 C10 1.400(10) .
C9 H9 0.9300 .
C10 C11 1.374(10) .
C10 H10 0.9300 .
C11 C12 1.415(9) .
C11 H11 0.9300 .
C12 C13 1.385(8) .
C12 C14 1.508(8) .
C13 H13 0.9300 .
C14 O3 1.240(8) .
C14 O4 1.262(8) .
C15 C22 1.371(8) 3_676
C15 C16 1.426(7) .
C15 H15 0.9300 .
C16 C21 1.416(8) .
C16 C17 1.435(7) .
C17 C18 1.377(8) .
C18 C19 1.401(8) .
C18 H18 0.9300 .
C19 C20 1.418(7) .
C20 C21 1.410(7) .
C20 C22 1.440(8) .
C21 C21 1.459(9) 3_676
C22 C15 1.371(8) 3_676
C22 H22 0.9300 .
C23 N1 1.424(8) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 N1 1.442(13) .
C24 H24A 0.9602 .
C24 H24B 0.9598 .
C24 H24C 0.9600 .
C25 O5 1.191(10) .
C25 N1 1.300(10) .
C25 H25 0.9299 .
O6B C28B 1.180(9) .
N2B C28B 1.407(8) .
N2B C27B 1.435(9) .
N2B C26B 1.443(9) .
O1 Zn1 2.037(4) .
O2 Zn1 2.026(4) 3_566
O3 Zn1 2.037(4) 1_565
O4 Zn1 2.045(4) 3_576
O5 Zn1 1.987(4) .
Zn1 O2 2.026(4) 3_566
Zn1 O3 2.037(4) 1_545
Zn1 O4 2.045(4) 3_576
Zn1 Zn1 2.9318(13) 3_566
C26B H26D 0.9598 .
C26B H26E 0.9600 .
C26B H26F 0.9601 .
C27B H27D 0.9599 .
C27B H27E 0.9602 .
C27B H27F 0.9600 .
C28B H28B 0.9300 .
N2A C28A 1.413(9) .
N2A C27A 1.435(9) .
N2A C26A 1.445(9) .
C28A O6A 1.202(9) .
C28A H28A 0.9299 .
C27A H27A 0.9602 .
C27A H27B 0.9601 .
C27A H27C 0.9600 .
C26A H26A 0.9599 .
C26A H26B 0.9600 .
C26A H26C 0.9600 .
