#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:54:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179905 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/01/7020148.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_7020148
loop_
_publ_author_name
'Huang, Sheng-Li'
'Weng, Lin-Hong'
'Jin, Guo-Xin'
_publ_section_title
;
 Bottom-up synthesis of coordination polymers based on carborane backbones
 and Cu2(CO2)4 paddle-wheel: ligand metathesis with metallotecons.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11657
_journal_page_last               11662
_journal_paper_doi               10.1039/c2dt30708a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C11 H32 B20 Cu2 O11'
_chemical_formula_weight         683.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                 123.0280(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.3006(17)
_cell_length_b                   12.7704(9)
_cell_length_c                   13.8440(10)
_cell_measurement_reflns_used    5363
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.17
_cell_volume                     3601.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13410
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        3.80
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_T_max  0.9194
_exptl_absorpt_correction_T_min  0.7184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
;
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4286
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0519P)²+1.3575P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0846
_reflns_number_gt                3586
_reflns_number_total             4286
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30708a.txt
_cod_data_source_block           mo_10401a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7020148
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.303423(10) 0.305489(15) 0.570365(17) 0.01461(8) Uani 1 1 d D . .
O1 O 0.25370(7) 0.41481(11) 0.45571(12) 0.0299(3) Uani 1 1 d . . .
O2 O 0.16324(7) 0.32277(10) 0.33679(12) 0.0276(3) Uani 1 1 d . . .
O3 O 0.25534(7) 0.66015(12) 0.14318(12) 0.0280(3) Uani 1 1 d . . .
O4 O 0.16474(7) 0.75222(12) 0.02338(12) 0.0286(3) Uani 1 1 d . . .
O5 O 0.38333(7) 0.40781(11) 0.67928(13) 0.0321(3) Uani 1 1 d D . .
H5' H 0.4091(13) 0.391(2) 0.7449(16) 0.048 Uiso 1 1 d D . .
B3 B 0.21680(11) 0.59385(16) 0.29922(17) 0.0199(4) Uani 1 1 d . . .
H3 H 0.2714 0.5861 0.3459 0.024 Uiso 1 1 calc R . .
B4 B 0.17772(13) 0.61715(17) 0.3732(2) 0.0276(5) Uani 1 1 d . . .
H4 H 0.2065 0.6242 0.4694 0.033 Uiso 1 1 calc R . .
B5 B 0.09932(12) 0.55446(18) 0.2948(2) 0.0275(5) Uani 1 1 d . . .
H5 H 0.0768 0.5201 0.3400 0.033 Uiso 1 1 calc R . .
B6 B 0.08972(11) 0.49317(17) 0.17101(19) 0.0244(4) Uani 1 1 d . . .
H6 H 0.0609 0.4191 0.1345 0.029 Uiso 1 1 calc R . .
B7 B 0.16227(10) 0.51675(15) 0.17352(17) 0.0186(4) Uani 1 1 d . . .
H7 H 0.1813 0.4587 0.1379 0.022 Uiso 1 1 calc R . .
B8 B 0.17870(13) 0.71591(17) 0.2844(2) 0.0270(5) Uani 1 1 d . . .
H8 H 0.2080 0.7897 0.3200 0.032 Uiso 1 1 calc R . .
B9 B 0.10561(15) 0.69176(18) 0.2825(2) 0.0345(6) Uani 1 1 d . . .
H9 H 0.0866 0.7495 0.3185 0.041 Uiso 1 1 calc R . .
B10 B 0.05149(12) 0.61545(19) 0.1580(2) 0.0330(5) Uani 1 1 d . . .
H10 H -0.0031 0.6228 0.1120 0.040 Uiso 1 1 calc R . .
B11 B 0.09080(11) 0.59279(18) 0.08276(19) 0.0251(4) Uani 1 1 d . . .
H11 H 0.0628 0.5862 -0.0134 0.030 Uiso 1 1 calc R . .
B12 B 0.10037(12) 0.71476(18) 0.1511(2) 0.0283(5) Uani 1 1 d . . .
H12 H 0.0784 0.7880 0.0995 0.034 Uiso 1 1 calc R . .
C1 C 0.16526(9) 0.50279(13) 0.29831(15) 0.0176(3) Uani 1 1 d . . .
C2 C 0.16686(9) 0.64983(14) 0.16724(15) 0.0178(3) Uani 1 1 d . . .
C3 C 0.19684(9) 0.40413(13) 0.36969(15) 0.0184(3) Uani 1 1 d . . .
C4 C 0.19879(9) 0.69165(13) 0.10608(15) 0.0180(3) Uani 1 1 d . . .
C5 C 0.3736(3) 0.5169(4) 0.6814(5) 0.0571(13) Uani 0.70 1 d PU A 1
H5A H 0.4161 0.5513 0.7317 0.086 Uiso 0.70 1 calc PR A 1
H5B H 0.3455 0.5297 0.7106 0.086 Uiso 0.70 1 calc PR A 1
H5C H 0.3526 0.5453 0.6032 0.086 Uiso 0.70 1 calc PR A 1
C5' C 0.3840(7) 0.5136(9) 0.6442(11) 0.053(3) Uani 0.30 1 d PDU A 2
H5'1 H 0.3489 0.5537 0.6415 0.080 Uiso 0.30 1 calc PR A 2
H5'2 H 0.3773 0.5131 0.5676 0.080 Uiso 0.30 1 calc PR A 2
H5'3 H 0.4265 0.5460 0.6995 0.080 Uiso 0.30 1 calc PR A 2
C6 C 0.0000 0.2740(3) 0.2500 0.0517(10) Uani 1 2 d SD . .
H6A H 0.0419(12) 0.313(2) 0.276(3) 0.078 Uiso 1 1 d D . .
H6B H 0.005(3) 0.252(5) 0.325(3) 0.078 Uiso 0.50 1 d PD . .
O6 O 0.00527(18) 0.1700(4) 0.3001(3) 0.0534(10) Uani 0.50 1 d PD . .
H6' H 0.0450(14) 0.152(3) 0.329(5) 0.080 Uiso 0.50 1 d PD . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
O1 Cu1 O4 90.15(7) . 4_545
O1 Cu1 O2 167.68(6) . 7_556
O4 Cu1 O2 88.45(6) 4_545 7_556
O1 Cu1 O3 88.85(7) . 6_566
O4 Cu1 O3 167.81(6) 4_545 6_566
O2 Cu1 O3 89.94(7) 7_556 6_566
O1 Cu1 O5 93.32(6) . .
O4 Cu1 O5 98.32(6) 4_545 .
O2 Cu1 O5 98.99(6) 7_556 .
O3 Cu1 O5 93.86(6) 6_566 .
O1 Cu1 Cu1 82.01(4) . 7_556
O4 Cu1 Cu1 84.82(4) 4_545 7_556
O2 Cu1 Cu1 85.67(4) 7_556 7_556
O3 Cu1 Cu1 83.01(4) 6_566 7_556
O5 Cu1 Cu1 174.41(4) . 7_556
C3 O1 Cu1 124.70(12) . .
C3 O2 Cu1 120.17(12) . 7_556
C4 O3 Cu1 123.28(12) . 6_565
C4 O4 Cu1 121.23(12) . 4
C5 O5 C5' 27.9(5) . .
C5 O5 Cu1 121.3(2) . .
C5' O5 Cu1 120.6(5) . .
C5 O5 H5' 106(2) . .
C5' O5 H5' 120(2) . .
Cu1 O5 H5' 119(2) . .
C1 B3 C2 100.80(14) . .
C1 B3 B4 59.49(12) . .
C2 B3 B4 104.96(15) . .
C1 B3 B8 105.34(15) . .
C2 B3 B8 58.93(12) . .
B4 B3 B8 60.24(12) . .
C1 B3 B7 57.91(10) . .
C2 B3 B7 58.28(11) . .
B4 B3 B7 107.98(15) . .
B8 B3 B7 107.90(15) . .
C1 B3 H3 125.4 . .
C2 B3 H3 125.7 . .
B4 B3 H3 121.6 . .
B8 B3 H3 121.7 . .
B7 B3 H3 121.7 . .
C1 B4 B3 58.60(11) . .
C1 B4 B8 104.51(14) . .
B3 B4 B8 60.05(12) . .
C1 B4 B9 104.31(17) . .
B3 B4 B9 108.41(15) . .
B8 B4 B9 60.54(14) . .
C1 B4 B5 58.30(12) . .
B3 B4 B5 107.78(15) . .
B8 B4 B5 108.10(17) . .
B9 B4 B5 59.78(14) . .
C1 B4 H4 125.2 . .
B3 B4 H4 121.4 . .
B8 B4 H4 122.1 . .
B9 B4 H4 122.2 . .
B5 B4 H4 121.7 . .
C1 B5 B10 104.94(15) . .
C1 B5 B9 104.78(15) . .
B10 B5 B9 60.29(15) . .
C1 B5 B6 59.08(11) . .
B10 B5 B6 59.92(14) . .
B9 B5 B6 108.30(15) . .
C1 B5 B4 58.88(12) . .
B10 B5 B4 108.24(15) . .
B9 B5 B4 59.82(15) . .
B6 B5 B4 108.57(14) . .
C1 B5 H5 124.6 . .
B10 B5 H5 122.2 . .
B9 B5 H5 122.3 . .
B6 B5 H5 121.1 . .
B4 B5 H5 121.3 . .
C1 B6 B7 58.19(11) . .
C1 B6 B11 104.24(14) . .
B7 B6 B11 60.20(12) . .
C1 B6 B10 104.38(17) . .
B7 B6 B10 108.22(15) . .
B11 B6 B10 60.16(13) . .
C1 B6 B5 58.40(12) . .
B7 B6 B5 107.45(16) . .
B11 B6 B5 107.73(16) . .
B10 B6 B5 59.86(13) . .
C1 B6 H6 125.3 . .
B7 B6 H6 121.6 . .
B11 B6 H6 122.4 . .
B10 B6 H6 122.2 . .
B5 B6 H6 121.8 . .
C1 B7 C2 100.86(13) . .
C1 B7 B6 59.48(11) . .
C2 B7 B6 105.07(14) . .
C1 B7 B11 105.07(14) . .
C2 B7 B11 59.09(11) . .
B6 B7 B11 60.00(12) . .
C1 B7 B3 58.21(11) . .
C2 B7 B3 58.06(11) . .
B6 B7 B3 108.21(14) . .
B11 B7 B3 107.78(14) . .
C1 B7 H7 125.4 . .
C2 B7 H7 125.6 . .
B6 B7 H7 121.6 . .
B11 B7 H7 121.9 . .
B3 B7 H7 121.7 . .
C2 B8 B3 58.71(11) . .
C2 B8 B4 104.40(15) . .
B3 B8 B4 59.72(12) . .
C2 B8 B9 104.40(17) . .
B3 B8 B9 107.64(15) . .
B4 B8 B9 59.91(13) . .
C2 B8 B12 58.81(12) . .
B3 B8 B12 107.93(15) . .
B4 B8 B12 107.54(17) . .
B9 B8 B12 59.58(14) . .
C2 B8 H8 124.8 . .
B3 B8 H8 121.6 . .
B4 B8 H8 122.7 . .
B9 B8 H8 122.7 . .
B12 B8 H8 121.6 . .
B5 B9 B4 60.40(13) . .
B5 B9 B12 107.45(17) . .
B4 B9 B12 107.78(16) . .
B5 B9 B10 59.80(14) . .
B4 B9 B10 108.31(16) . .
B12 B9 B10 59.82(14) . .
B5 B9 B8 107.80(16) . .
B4 B9 B8 59.55(14) . .
B12 B9 B8 60.24(13) . .
B10 B9 B8 108.19(16) . .
B5 B9 H9 121.9 . .
B4 B9 H9 121.6 . .
B12 B9 H9 122.0 . .
B10 B9 H9 121.6 . .
B8 B9 H9 121.8 . .
B5 B10 B6 60.22(13) . .
B5 B10 B12 107.63(18) . .
B6 B10 B12 107.79(16) . .
B5 B10 B11 107.79(16) . .
B6 B10 B11 59.88(13) . .
B12 B10 B11 59.76(13) . .
B5 B10 B9 59.91(14) . .
B6 B10 B9 108.24(17) . .
B12 B10 B9 59.93(14) . .
B11 B10 B9 107.83(17) . .
B5 B10 H10 121.8 . .
B6 B10 H10 121.6 . .
B12 B10 H10 122.0 . .
B11 B10 H10 121.9 . .
B9 B10 H10 121.7 . .
C2 B11 B12 58.97(12) . .
C2 B11 B6 104.43(14) . .
B12 B11 B6 108.05(16) . .
C2 B11 B7 58.46(11) . .
B12 B11 B7 108.04(16) . .
B6 B11 B7 59.80(12) . .
C2 B11 B10 104.71(16) . .
B12 B11 B10 60.02(14) . .
B6 B11 B10 59.96(12) . .
B7 B11 B10 107.74(15) . .
C2 B11 H11 124.8 . .
B12 B11 H11 121.3 . .
B6 B11 H11 122.5 . .
B7 B11 H11 121.7 . .
B10 B11 H11 122.4 . .
C2 B12 B11 59.04(12) . .
C2 B12 B10 104.92(15) . .
B11 B12 B10 60.22(14) . .
C2 B12 B9 104.44(16) . .
B11 B12 B9 108.46(16) . .
B10 B12 B9 60.25(15) . .
C2 B12 B8 58.25(12) . .
B11 B12 B8 108.34(15) . .
B10 B12 B8 108.49(16) . .
B9 B12 B8 60.19(15) . .
C2 B12 H12 125.0 . .
B11 B12 H12 121.1 . .
B10 B12 H12 122.0 . .
B9 B12 H12 122.3 . .
B8 B12 H12 121.4 . .
C3 C1 B7 118.25(14) . .
C3 C1 B3 116.80(15) . .
B7 C1 B3 63.88(11) . .
C3 C1 B5 118.03(14) . .
B7 C1 B5 114.28(14) . .
B3 C1 B5 114.25(14) . .
C3 C1 B4 116.72(14) . .
B7 C1 B4 114.85(13) . .
B3 C1 B4 61.90(12) . .
B5 C1 B4 62.82(13) . .
C3 C1 B6 118.91(15) . .
B7 C1 B6 62.33(12) . .
B3 C1 B6 115.19(13) . .
B5 C1 B6 62.52(13) . .
B4 C1 B6 114.64(15) . .
C4 C2 B3 117.52(15) . .
C4 C2 B8 118.79(15) . .
B3 C2 B8 62.36(12) . .
C4 C2 B7 116.37(14) . .
B3 C2 B7 63.66(11) . .
B8 C2 B7 115.14(13) . .
C4 C2 B12 119.08(14) . .
B3 C2 B12 114.29(14) . .
B8 C2 B12 62.94(14) . .
B7 C2 B12 113.81(14) . .
C4 C2 B11 117.05(14) . .
B3 C2 B11 115.13(14) . .
B8 C2 B11 114.66(15) . .
B7 C2 B11 62.46(12) . .
B12 C2 B11 61.98(13) . .
O2 C3 O1 127.29(17) . .
O2 C3 C1 117.04(16) . .
O1 C3 C1 115.66(16) . .
O3 C4 O4 127.58(16) . .
O3 C4 C2 116.13(15) . .
O4 C4 C2 116.29(16) . .
O5 C5 H5A 109.5 . .
O5 C5 H5B 109.5 . .
O5 C5 H5C 109.5 . .
O5 C5' H5'1 109.5 . .
O5 C5' H5'2 109.5 . .
H5'1 C5' H5'2 109.5 . .
O5 C5' H5'3 109.5 . .
H5'1 C5' H5'3 109.5 . .
H5'2 C5' H5'3 109.5 . .
O6 C6 O6 50.9(4) . 2
O6 C6 H6A 118.1(19) . .
O6 C6 H6A 115.5(19) 2 .
O6 C6 H6B 49(4) . .
O6 C6 H6B 100(4) 2 .
H6A C6 H6B 104(2) . .
O6 O6 C6 64.53(19) 2 .
O6 O6 H6B 108.4(11) 2 .
C6 O6 H6B 44.0(10) . .
O6 O6 H6' 91(5) 2 .
C6 O6 H6' 105(2) . .
H6B O6 H6' 109(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9590(13) .
Cu1 O4 1.9596(13) 4_545
Cu1 O2 1.9637(13) 7_556
Cu1 O3 1.9643(13) 6_566
Cu1 O5 2.1354(15) .
Cu1 Cu1 2.6517(4) 7_556
O1 C3 1.246(2) .
O2 C3 1.244(2) .
O2 Cu1 1.9637(13) 7_556
O3 C4 1.243(2) .
O3 Cu1 1.9642(13) 6_565
O4 C4 1.249(2) .
O4 Cu1 1.9597(13) 4
O5 C5 1.416(5) .
O5 C5' 1.439(11) .
O5 H5' 0.803(17) .
B3 C1 1.704(3) .
B3 C2 1.704(3) .
B3 B4 1.761(3) .
B3 B8 1.767(3) .
B3 B7 1.800(3) .
B3 H3 1.1200 .
B4 C1 1.720(3) .
B4 B8 1.770(3) .
B4 B9 1.777(4) .
B4 B5 1.787(4) .
B4 H4 1.1200 .
B5 C1 1.709(3) .
B5 B10 1.774(3) .
B5 B9 1.776(3) .
B5 B6 1.781(3) .
B5 H5 1.1200 .
B6 C1 1.722(3) .
B6 B7 1.770(3) .
B6 B11 1.774(3) .
B6 B10 1.775(3) .
B6 H6 1.1200 .
B7 C1 1.699(2) .
B7 C2 1.708(3) .
B7 B11 1.777(3) .
B7 H7 1.1200 .
B8 C2 1.708(3) .
B8 B9 1.788(4) .
B8 B12 1.789(4) .
B8 H8 1.1200 .
B9 B12 1.777(3) .
B9 B10 1.783(4) .
B9 H9 1.1200 .
B10 B12 1.775(3) .
B10 B11 1.779(3) .
B10 H10 1.1200 .
B11 C2 1.720(3) .
B11 B12 1.771(3) .
B11 H11 1.1200 .
B12 C2 1.719(3) .
B12 H12 1.1200 .
C1 C3 1.525(2) .
C2 C4 1.523(2) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C5' H5'1 0.9800 .
C5' H5'2 0.9800 .
C5' H5'3 0.9800 .
C6 O6 1.470(5) .
C6 O6 1.470(5) 2
C6 H6A 1.010(18) .
C6 H6B 1.024(19) .
O6 O6 1.265(8) 2
O6 H6B 1.11(7) .
O6 H6' 0.85(2) .
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
1 0.000 0.000 0.013 578.6 41.6
2 0.500 0.500 0.199 578.0 41.6
