#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/50/1515077.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_1515077
loop_
_publ_author_name
'Liu, Demin'
'Wu, Haohan'
'Wang, Shunzhi'
'Xie, Zhigang'
'Li, Jing'
'Lin, Wenbin'
_publ_section_title
;
 A high connectivity metal--organic framework with exceptional hydrogen
 and methane uptake capacities
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              3032
_journal_paper_doi               10.1039/c2sc20601c
_journal_volume                  3
_journal_year                    2012
_chemical_formula_sum            'C81 H28 Cu2 O18'
_chemical_formula_weight         1416.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           50
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2b'
_symmetry_space_group_name_H-M   'P b a n :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.532(3)
_cell_length_b                   33.426(3)
_cell_length_c                   16.0881(14)
_cell_measurement_temperature    296(2)
_cell_volume                     15343(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            31034
_diffrn_reflns_theta_full        44.39
_diffrn_reflns_theta_max         44.39
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  0.9408
_exptl_absorpt_correction_T_min  0.7080
_exptl_crystal_density_diffrn    0.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5918
_refine_ls_number_restraints     412
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0454P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1823
_refine_ls_wR_factor_ref         0.1957
_reflns_number_gt                3024
_reflns_number_total             5918
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc20601c.txt
_cod_data_source_block           f
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        15343(2)
_cod_original_sg_symbol_H-M      Pban
_cod_database_code               1515077
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y, -z'
'x, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x-1/2, -y, z'
'-x, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
O6 O 1.02730(18) 0.46426(13) -0.3911(3) 0.0740(16) Uani 1 1 d U 1
O4 O 0.95005(18) 0.46165(13) -0.4251(3) 0.0842(17) Uani 1 1 d U 1
C4B C 0.9851(4) 0.4529(2) -0.3810(5) 0.069(2) Uani 1 1 d U 1
C1A C 1.07048(18) 0.23730(10) 0.0924(3) 0.070(2) Uani 1 1 d GU 1
H1A H 1.0766 0.2153 0.0588 0.084 Uiso 1 1 calc R 1
C2A C 1.03193(15) 0.26151(14) 0.0762(2) 0.0556(18) Uani 1 1 d GU 1
C3A C 1.02280(13) 0.29441(12) 0.1265(3) 0.067(2) Uani 1 1 d GU 1
H3A H 0.9970 0.3106 0.1157 0.080 Uiso 1 1 calc R 1
C4A C 1.05221(18) 0.30310(11) 0.1930(3) 0.073(2) Uani 1 1 d GU 1
C5A C 1.09076(16) 0.27889(14) 0.2092(2) 0.086(2) Uani 1 1 d GU 1
H5A H 1.1104 0.2847 0.2537 0.103 Uiso 1 1 calc R 1
C6A C 1.09989(14) 0.24599(13) 0.1589(3) 0.090(2) Uani 1 1 d GU 1
Cu1 Cu 1.04495(3) 0.50123(2) 0.52064(5) 0.0618(4) Uani 1 1 d U 1
C7A C 1.0436(2) 0.33906(11) 0.2481(2) 0.073(2) Uani 1 1 d GU 1
C8A C 0.99759(17) 0.35104(14) 0.2618(3) 0.088(2) Uani 1 1 d GU 1
H8A H 0.9730 0.3371 0.2372 0.106 Uiso 1 1 calc R 1
C9A C 0.98830(14) 0.38380(15) 0.3124(3) 0.093(3) Uani 1 1 d GU 1
H9A H 0.9575 0.3918 0.3216 0.111 Uiso 1 1 calc R 1
C10A C 1.0250(2) 0.40458(11) 0.3493(2) 0.069(2) Uani 1 1 d GU 1
C11A C 1.07103(17) 0.39260(14) 0.3356(3) 0.089(2) Uani 1 1 d GU 1
H11A H 1.0956 0.4065 0.3603 0.107 Uiso 1 1 calc R 1
C12A C 1.08031(14) 0.35984(15) 0.2850(3) 0.109(3) Uani 1 1 d GU 1
H12A H 1.1111 0.3518 0.2758 0.131 Uiso 1 1 calc R 1
C2B C 1.0172(4) 0.4415(2) 0.4072(4) 0.070(2) Uani 1 1 d U 1
C13A C 0.96709(15) 0.28712(11) -0.0206(3) 0.0576(19) Uani 1 1 d GU 1
C14A C 0.97631(13) 0.31238(14) -0.0872(3) 0.066(2) Uani 1 1 d GU 1
H14A H 1.0024 0.3079 -0.1206 0.079 Uiso 1 1 calc R 1
C15A C 0.94651(17) 0.34428(12) -0.1040(2) 0.070(2) Uani 1 1 d GU 1
C16A C 0.90750(15) 0.35091(11) -0.0541(3) 0.078(2) Uani 1 1 d GU 1
H16A H 0.8876 0.3722 -0.0653 0.093 Uiso 1 1 calc R 1
C17A C 0.89829(14) 0.32565(15) 0.0126(3) 0.084(2) Uani 1 1 d GU 1
C18A C 0.92808(17) 0.29376(13) 0.0293(2) 0.070(2) Uani 1 1 d GU 1
H18A H 0.9219 0.2769 0.0739 0.084 Uiso 1 1 calc R 1
O5 O 0.97308(19) 0.45256(13) 0.4094(3) 0.0810(17) Uani 1 1 d U 1
C19A C 0.9556(2) 0.37180(12) -0.1771(2) 0.079(2) Uani 1 1 d GU 1
C20A C 1.00133(17) 0.38377(13) -0.1932(3) 0.082(2) Uani 1 1 d GU 1
H20A H 1.0257 0.3745 -0.1600 0.099 Uiso 1 1 calc R 1
C21A C 1.01064(15) 0.40955(14) -0.2590(3) 0.089(2) Uani 1 1 d GU 1
H21A H 1.0413 0.4176 -0.2698 0.107 Uiso 1 1 calc R 1
C22A C 0.9742(2) 0.42336(11) -0.3086(2) 0.069(2) Uani 1 1 d GU 1
C23A C 0.92842(17) 0.41139(14) -0.2925(3) 0.104(3) Uani 1 1 d GU 1
H23A H 0.9040 0.4206 -0.3257 0.124 Uiso 1 1 calc R 1
C24A C 0.91912(15) 0.38561(14) -0.2267(3) 0.113(3) Uani 1 1 d GU 1
H24A H 0.8885 0.3776 -0.2159 0.135 Uiso 1 1 calc R 1
C1C C 0.9990(3) 0.2500 0.0000 0.059(2) Uani 1 2 d SU 1
C25A C 1.1428(2) 0.2177(2) 0.1788(4) 0.105(3) Uiso 1 1 d GDU 1
C26A C 1.1846(3) 0.23412(18) 0.2073(5) 0.121(6) Uiso 0.575(8) 1 d PGDU 1
C27A C 1.2223(2) 0.2094(3) 0.2259(5) 0.117(6) Uiso 0.575(8) 1 d PGDU 1
C28A C 1.2182(3) 0.1682(3) 0.2160(5) 0.225(5) Uiso 1 1 d GDU .
C29A C 1.1765(4) 0.15179(17) 0.1875(6) 0.163(7) Uiso 0.575(8) 1 d PGDU 1
C30A C 1.1387(3) 0.1765(2) 0.1689(5) 0.131(6) Uiso 0.575(8) 1 d PGDU 1
O3 O 1.05197(18) 0.45586(13) 0.4435(3) 0.0829(17) Uani 1 1 d U .
C31A C 0.8563(2) 0.3346(2) 0.0711(5) 0.112(3) Uiso 1 1 d GDU .
C32A C 0.8597(3) 0.3293(2) 0.1566(5) 0.159(7) Uiso 0.619(8) 1 d PGDU 1
C33A C 0.8219(4) 0.3388(3) 0.2075(3) 0.194(8) Uiso 0.619(8) 1 d PGDU 1
C34A C 0.7808(3) 0.3537(2) 0.1728(6) 0.200(4) Uiso 1 1 d GDU .
C35A C 0.7775(2) 0.3590(2) 0.0873(6) 0.112(5) Uiso 0.619(8) 1 d PGDU 1
C36A C 0.8152(3) 0.3494(3) 0.0365(4) 0.137(6) Uiso 0.619(8) 1 d PGDU 1
O1 O 1.2610(7) 0.1232(5) 0.3080(11) 0.361(11) Uiso 0.608(12) 1 d PDU 1
C3B C 0.7383(5) 0.3650(4) 0.2367(9) 0.263 Uiso 1 1 d DU .
C1B C 1.2635(5) 0.1418(4) 0.2380(9) 0.296 Uiso 1 1 d DU .
O2 O 1.2965(6) 0.1520(5) 0.1806(13) 0.374(12) Uiso 0.608(12) 1 d PDU 1
O7 O 1.11895(17) 0.50068(14) 0.5561(3) 0.1289(19) Uani 1 1 d U .
O8 O 0.7554(5) 0.3771(5) 0.3075(9) 0.305(10) Uiso 0.638(14) 1 d PDU 1
O9 O 0.6990(5) 0.3546(5) 0.1984(9) 0.280(8) Uiso 0.638(14) 1 d PDU 1
C27B C 1.2006(7) 0.1914(6) 0.2793(12) 0.199(11) Uiso 0.425(8) 1 d PDU 2
C26B C 1.1589(6) 0.2120(5) 0.2560(10) 0.146(9) Uiso 0.425(8) 1 d PDU 2
C29B C 1.2132(10) 0.1837(9) 0.1318(13) 0.347(19) Uiso 0.425(8) 1 d PDU 2
C30B C 1.1705(7) 0.2062(6) 0.1083(10) 0.168(11) Uiso 0.425(8) 1 d PDU 2
O1B O 1.2531(6) 0.1048(5) 0.2227(11) 0.196(10) Uiso 0.392(12) 1 d PDU 2
O2B O 1.2991(5) 0.1597(4) 0.2649(9) 0.138(8) Uiso 0.392(12) 1 d PDU 2
C33B C 0.7873(7) 0.3128(6) 0.1480(13) 0.235(14) Uiso 0.381(8) 1 d PDU 2
C32B C 0.8235(7) 0.3009(6) 0.0890(14) 0.221(14) Uiso 0.381(8) 1 d PDU 2
C35B C 0.8073(9) 0.3827(6) 0.1357(16) 0.232(14) Uiso 0.381(8) 1 d PDU 2
C36B C 0.8344(7) 0.3727(6) 0.0658(12) 0.131(9) Uiso 0.381(8) 1 d PDU 2
O8B O 0.7341(7) 0.3356(6) 0.2917(12) 0.230(13) Uiso 0.362(14) 1 d PDU 2
O9B O 0.7070(6) 0.3884(6) 0.2075(10) 0.159(10) Uiso 0.362(14) 1 d PDU 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
C4B O6 Cu1 121.8(5) . 1_554
C4B O4 Cu1 121.7(6) . 5_765
O4 C4B O6 127.6(8) . .
O4 C4B C22A 114.1(8) . .
O6 C4B C22A 118.3(8) . .
C2A C1A C6A 120.0 . .
C3A C2A C1A 120.0 . .
C3A C2A C1C 121.9(4) . .
C1A C2A C1C 118.1(4) . .
C2A C3A C4A 120.0 . .
C5A C4A C3A 120.0 . .
C5A C4A C7A 118.8(4) . .
C3A C4A C7A 121.2(4) . .
C4A C5A C6A 120.0 . .
C5A C6A C1A 120.0 . .
C5A C6A C25A 120.1(5) . .
C1A C6A C25A 119.9(5) . .
O6 Cu1 O3 89.8(2) 1_556 .
O6 Cu1 O5 90.77(19) 1_556 5_766
O3 Cu1 O5 170.2(2) . 5_766
O6 Cu1 O4 168.9(2) 1_556 5_765
O3 Cu1 O4 89.19(19) . 5_765
O5 Cu1 O4 88.34(19) 5_766 5_765
O6 Cu1 O7 93.1(2) 1_556 .
O3 Cu1 O7 93.4(2) . .
O5 Cu1 O7 96.3(2) 5_766 .
O4 Cu1 O7 98.0(2) 5_765 .
O6 Cu1 Cu1 84.99(15) 1_556 5_766
O3 Cu1 Cu1 85.22(16) . 5_766
O5 Cu1 Cu1 85.13(16) 5_766 5_766
O4 Cu1 Cu1 83.95(15) 5_765 5_766
O7 Cu1 Cu1 177.66(14) . 5_766
C8A C7A C12A 120.0 . .
C8A C7A C4A 118.4(4) . .
C12A C7A C4A 121.6(4) . .
C9A C8A C7A 120.0 . .
C10A C9A C8A 120.0 . .
C9A C10A C11A 120.0 . .
C9A C10A C2B 122.8(5) . .
C11A C10A C2B 117.2(5) . .
C12A C11A C10A 120.0 . .
C11A C12A C7A 120.0 . .
O3 C2B O5 130.0(8) . .
O3 C2B C10A 117.9(8) . .
O5 C2B C10A 112.1(7) . .
C14A C13A C18A 120.0 . .
C14A C13A C1C 122.1(4) . .
C18A C13A C1C 117.9(4) . .
C13A C14A C15A 120.0 . .
C14A C15A C16A 120.0 . .
C14A C15A C19A 120.8(4) . .
C16A C15A C19A 119.2(4) . .
C17A C16A C15A 120.0 . .
C16A C17A C18A 120.0 . .
C16A C17A C31A 119.8(5) . .
C18A C17A C31A 120.1(5) . .
C17A C18A C13A 120.0 . .
C2B O5 Cu1 119.0(5) . 5_766
C20A C19A C24A 120.0 . .
C20A C19A C15A 118.7(4) . .
C24A C19A C15A 121.3(4) . .
C19A C20A C21A 120.0 . .
C22A C21A C20A 120.0 . .
C21A C22A C23A 120.0 . .
C21A C22A C4B 119.3(5) . .
C23A C22A C4B 120.6(5) . .
C24A C23A C22A 120.0 . .
C23A C24A C19A 120.0 . .
C13A C1C C13A 109.4(7) 4 .
C13A C1C C2A 111.7(2) 4 .
C13A C1C C2A 108.2(2) . .
C13A C1C C2A 108.2(4) 4 4
C13A C1C C2A 111.7(4) . 4
C2A C1C C2A 107.6(8) . 4
C26A C25A C30A 120.0 . .
C26A C25A C6A 119.7(6) . .
C30A C25A C6A 120.3(6) . .
C27A C26A C25A 120.0 . .
C26A C27A C28A 120.0 . .
C27B C28A C29A 98.8(8) . .
C27B C28A C27A 52.2(8) . .
C29A C28A C27A 120.0 . .
C27B C28A C29B 116.9(13) . .
C29A C28A C29B 75.5(13) . .
C27A C28A C29B 76.3(13) . .
C27B C28A C1B 116.2(11) . .
C29A C28A C1B 123.1(9) . .
C27A C28A C1B 116.9(9) . .
C29B C28A C1B 118.7(11) . .
C28A C29A C30A 120.0 . .
C29A C30A C25A 120.0 . .
C2B O3 Cu1 120.6(5) . .
C32A C31A C36A 120.0 . .
C32A C31A C36B 101.7(8) . .
C36A C31A C36B 44.4(9) . .
C32A C31A C32B 75.9(8) . .
C36A C31A C32B 79.4(9) . .
C36B C31A C32B 114.3(13) . .
C32A C31A C17A 121.5(7) . .
C36A C31A C17A 118.4(7) . .
C36B C31A C17A 118.4(10) . .
C32B C31A C17A 117.1(10) . .
C31A C32A C33A 120.0 . .
C34A C33A C32A 120.0 . .
C35B C34A C33A 87.8(11) . .
C35B C34A C35A 61.0(11) . .
C33A C34A C35A 120.0 . .
C35B C34A C33B 118.9(13) . .
C33A C34A C33B 70.3(7) . .
C35A C34A C33B 81.7(8) . .
C35B C34A C3B 121.3(11) . .
C33A C34A C3B 117.2(9) . .
C35A C34A C3B 122.8(9) . .
C33B C34A C3B 119.4(11) . .
C34A C35A C36A 120.0 . .
C35A C36A C31A 120.0 . .
O9B C3B O8 113.3(15) . .
O9B C3B O9 52.9(10) . .
O8 C3B O9 143.5(15) . .
O9B C3B O8B 129.3(17) . .
O8 C3B O8B 71.5(12) . .
O9 C3B O8B 92.1(13) . .
O9B C3B C34A 115.5(13) . .
O8 C3B C34A 110.1(12) . .
O9 C3B C34A 105.9(12) . .
O8B C3B C34A 108.3(12) . .
O2B C1B O1 88.5(13) . .
O2B C1B O1B 135.1(16) . .
O1 C1B O1B 72.1(12) . .
O2B C1B O2 63.6(11) . .
O1 C1B O2 138.8(17) . .
O1B C1B O2 105.7(15) . .
O2B C1B C28A 117.6(12) . .
O1 C1B C28A 114.4(14) . .
O1B C1B C28A 107.3(13) . .
O2 C1B C28A 105.6(13) . .
C28A C27B C26B 112.5(15) . .
C30B C29B C28A 120.0(18) . .
C32B C33B C34A 122.1(18) . .
C33B C32B C31A 111.3(17) . .
C34A C35B C36B 119.1(18) . .
C35B C36B C31A 114.1(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O6 C4B 1.273(8) .
O6 Cu1 1.948(4) 1_554
O4 C4B 1.260(8) .
O4 Cu1 1.981(4) 5_765
C4B C22A 1.559(8) .
C1A C2A 1.3900 .
C1A C6A 1.3900 .
C2A C3A 1.3900 .
C2A C1C 1.593(6) .
C3A C4A 1.3900 .
C4A C5A 1.3900 .
C4A C7A 1.514(4) .
C5A C6A 1.3900 .
C6A C25A 1.579(6) .
Cu1 O6 1.948(4) 1_556
Cu1 O3 1.970(4) .
Cu1 O5 1.979(4) 5_766
Cu1 O4 1.981(4) 5_765
Cu1 O7 2.187(5) .
Cu1 Cu1 2.6509(18) 5_766
C7A C8A 1.3900 .
C7A C12A 1.3900 .
C8A C9A 1.3900 .
C9A C10A 1.3900 .
C10A C11A 1.3900 .
C10A C2B 1.563(8) .
C11A C12A 1.3900 .
C2B O3 1.247(8) .
C2B O5 1.312(8) .
C13A C14A 1.3900 .
C13A C18A 1.3900 .
C13A C1C 1.574(6) .
C14A C15A 1.3900 .
C15A C16A 1.3900 .
C15A C19A 1.516(4) .
C16A C17A 1.3900 .
C17A C18A 1.3900 .
C17A C31A 1.552(6) .
O5 Cu1 1.979(4) 5_766
C19A C20A 1.3900 .
C19A C24A 1.3900 .
C20A C21A 1.3900 .
C21A C22A 1.3900 .
C22A C23A 1.3900 .
C23A C24A 1.3900 .
C1C C13A 1.574(6) 4
C1C C2A 1.593(8) 4
C25A C26A 1.3900 .
C25A C30A 1.3900 .
C26A C27A 1.3900 .
C27A C28A 1.3900 .
C28A C27B 1.375(16) .
C28A C29A 1.3900 .
C28A C29B 1.457(18) .
C28A C1B 1.605(12) .
C29A C30A 1.3900 .
C31A C32A 1.3900 .
C31A C36A 1.3900 .
C31A C36B 1.421(14) .
C31A C32B 1.495(17) .
C32A C33A 1.3900 .
C33A C34A 1.3900 .
C34A C35B 1.366(17) .
C34A C35A 1.3900 .
C34A C33B 1.435(17) .
C34A C3B 1.634(11) .
C35A C36A 1.3900 .
O1 C1B 1.289(15) .
C3B O9B 1.277(14) .
C3B O8 1.303(13) .
C3B O9 1.328(14) .
C3B O8B 1.329(15) .
C1B O2B 1.256(13) .
C1B O1B 1.296(14) .
C1B O2 1.362(15) .
C27B C26B 1.425(16) .
C29B C30B 1.478(17) .
C33B C32B 1.459(17) .
C35B C36B 1.406(17) .
