#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:07:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180061 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/07/7050780.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_7050780
loop_
_publ_author_name
'Grüner, Bohumír'
'Plešek, Jaromír'
'Báča, Jiří'
'Francois Dozol, Jean'
'Lamare, Veronique'
'Císařová, Ivana'
'Bělohradský, Martin'
'Čáslavský, Josef'
_publ_section_title
;
 Crown ether substituted cobalta bis(dicarbollide) ions as selective
 extraction agents for removal of Cs+ and Sr2+ from nuclear waste
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              867
_journal_paper_doi               10.1039/b109956f
_journal_volume                  26
_journal_year                    2002
_chemical_compound_source        'synthesized by the authors'
_chemical_formula_sum            'C18 H48 B18 Co Cs O8'
_chemical_formula_weight         778.98
_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                 111.2460(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.7050(7)
_cell_length_b                   11.1510(2)
_cell_length_c                   22.1100(5)
_cell_measurement_reflns_used    38903
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      1
_cell_volume                     6826.0(3)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_molecular_graphics    'PLATON (Spek, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_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  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            45823
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         2.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.595
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.7
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.710
_refine_diff_density_min         -1.366
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         6703
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0737
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1152P)²+123.1853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2009
_refine_ls_wR_factor_ref         0.2094
_reflns_number_gt                5784
_reflns_number_total             6703
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b109956f.txt
_cod_data_source_block           precislo
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (26
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (11 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7050780
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
Cs Cs 1.012081(15) 0.16467(4) 0.14734(2) 0.03519(18) Uani 1 1 d . . .
Co Co 0.82365(3) 0.02851(7) 0.18219(4) 0.0202(2) Uani 1 1 d . . .
C1' C 0.8366(2) -0.1414(6) 0.2203(3) 0.0259(13) Uani 1 1 d . . .
H1' H 0.8084 -0.1613 0.2401 0.031 Uiso 1 1 calc R . .
C2' C 0.8246(2) -0.1371(6) 0.1429(3) 0.0265(13) Uani 1 1 d . . .
H2' H 0.7879 -0.1536 0.1078 0.032 Uiso 1 1 calc R . .
B4' B 0.8809(2) -0.0427(6) 0.2611(3) 0.0237(14) Uani 1 1 d . . .
H4' H 0.8845 0.0028 0.3068 0.028 Uiso 1 1 calc R . .
B5' B 0.8919(3) -0.2004(7) 0.2608(4) 0.0288(15) Uani 1 1 d . . .
H5' H 0.9017 -0.2537 0.3056 0.035 Uiso 1 1 calc R . .
B6' B 0.8543(3) -0.2605(7) 0.1855(4) 0.0303(15) Uani 1 1 d . . .
H6' H 0.8393 -0.3517 0.1811 0.036 Uiso 1 1 calc R . .
B7' B 0.8593(3) -0.0353(7) 0.1223(4) 0.0262(14) Uani 1 1 d . . .
H7' H 0.8488 0.0152 0.0765 0.031 Uiso 1 1 calc R . .
B8' B 0.8992(2) 0.0294(6) 0.1989(3) 0.0221(13) Uani 1 1 d . . .
B9' B 0.9321(2) -0.0970(7) 0.2462(4) 0.0263(14) Uani 1 1 d . . .
H9' H 0.9688 -0.0835 0.2817 0.032 Uiso 1 1 calc R . .
B10' B 0.9159(3) -0.2319(7) 0.1997(4) 0.0302(16) Uani 1 1 d . . .
H10' H 0.9422 -0.3043 0.2048 0.036 Uiso 1 1 calc R . .
B11' B 0.8703(3) -0.1947(7) 0.1240(4) 0.0304(16) Uani 1 1 d . . .
H11' H 0.8659 -0.2447 0.0793 0.037 Uiso 1 1 calc R . .
B12' B 0.9184(2) -0.0938(7) 0.1601(4) 0.0267(15) Uani 1 1 d . . .
H12' H 0.9462 -0.0786 0.1389 0.032 Uiso 1 1 calc R . .
C1 C 0.7832(2) 0.0860(6) 0.2338(3) 0.0262(13) Uani 1 1 d . . .
H1 H 0.7929 0.0290 0.2773 0.031 Uiso 1 1 calc R . .
C2 C 0.7507(2) 0.0354(6) 0.1634(3) 0.0250(13) Uani 1 1 d . . .
H2 H 0.7374 -0.0575 0.1571 0.030 Uiso 1 1 calc R . .
B4 B 0.8241(3) 0.1906(7) 0.2297(3) 0.0257(14) Uani 1 1 d . . .
H4 H 0.8597 0.2082 0.2674 0.031 Uiso 1 1 calc R . .
B5 B 0.7698(3) 0.2321(8) 0.2426(4) 0.0335(17) Uani 1 1 d . . .
H5 H 0.7712 0.2734 0.2884 0.040 Uiso 1 1 calc R . .
B6 B 0.7232(3) 0.1294(8) 0.2008(4) 0.0331(17) Uani 1 1 d . . .
H6 H 0.6946 0.1033 0.2189 0.040 Uiso 1 1 calc R . .
B7 B 0.7659(3) 0.0984(7) 0.1033(4) 0.0288(15) Uani 1 1 d . . .
H7 H 0.7631 0.0548 0.0574 0.035 Uiso 1 1 calc R . .
B8 B 0.8135(2) 0.2062(7) 0.1443(3) 0.0254(14) Uani 1 1 d . . .
B9 B 0.7870(3) 0.3101(7) 0.1845(4) 0.0287(15) Uani 1 1 d . . .
H9 H 0.7992 0.4039 0.1920 0.034 Uiso 1 1 calc R . .
B10 B 0.7255(3) 0.2715(7) 0.1669(4) 0.0319(16) Uani 1 1 d . . .
H10 H 0.6982 0.3408 0.1628 0.038 Uiso 1 1 calc R . .
B11 B 0.7126(3) 0.1423(7) 0.1177(4) 0.0296(15) Uani 1 1 d . . .
H11 H 0.6764 0.1252 0.0814 0.036 Uiso 1 1 calc R . .
B12 B 0.7510(3) 0.2516(7) 0.1063(4) 0.0289(15) Uani 1 1 d . . .
H12 H 0.7396 0.3071 0.0622 0.035 Uiso 1 1 calc R . .
O1' O 0.92598(15) 0.1361(4) 0.2065(2) 0.0267(9) Uani 1 1 d . . .
H1O' H 0.911(3) 0.201(8) 0.177(4) 0.04(2) Uiso 1 1 d . . .
O1 O 0.84985(16) 0.2482(5) 0.1222(2) 0.0360(11) Uani 1 1 d . . .
C3 C 0.8439(3) 0.3407(7) 0.0774(4) 0.0364(16) Uani 1 1 d . . .
H3A H 0.8399 0.4166 0.0963 0.044 Uiso 1 1 calc R . .
H3B H 0.8154 0.3263 0.0391 0.044 Uiso 1 1 calc R . .
C1A C 0.7894(4) -0.1726(9) -0.0708(4) 0.053(2) Uani 1 1 d . . .
C2A C 0.7536(5) -0.1095(12) -0.0533(6) 0.084(4) Uani 1 1 d . . .
H2A1 H 0.7225 -0.1453 -0.0749 0.126 Uiso 1 1 calc R . .
H2A2 H 0.7528 -0.0270 -0.0661 0.126 Uiso 1 1 calc R . .
H2A3 H 0.7618 -0.1140 -0.0072 0.126 Uiso 1 1 calc R . .
C3A C 0.8248(6) -0.0980(13) -0.0823(7) 0.100(5) Uani 1 1 d . . .
H3A1 H 0.8433 -0.0569 -0.0430 0.150 Uiso 1 1 calc R . .
H3A2 H 0.8088 -0.0404 -0.1154 0.150 Uiso 1 1 calc R . .
H3A3 H 0.8459 -0.1467 -0.0962 0.150 Uiso 1 1 calc R . .
O1A O 0.7901(3) -0.2817(6) -0.0761(4) 0.0640(17) Uani 1 1 d . . .
C1C C 0.8886(3) 0.3441(6) 0.0595(4) 0.0346(15) Uiso 1 1 d . . .
H1C H 0.8860 0.4110 0.0297 0.042 Uiso 1 1 calc R . .
O2C O 0.9323(2) 0.3535(6) 0.1125(3) 0.0550(15) Uiso 1 1 d . . .
C3C C 0.9432(4) 0.4682(10) 0.1394(6) 0.070(3) Uiso 1 1 d . . .
H3C1 H 0.9408 0.4690 0.1820 0.085 Uiso 1 1 calc R . .
H3C2 H 0.9201 0.5253 0.1122 0.085 Uiso 1 1 calc R . .
C4C C 0.9940(4) 0.5053(10) 0.1454(5) 0.062(2) Uiso 1 1 d . . .
H4C1 H 0.9964 0.5073 0.1028 0.075 Uiso 1 1 calc R . .
H4C2 H 1.0011 0.5849 0.1642 0.075 Uiso 1 1 calc R . .
O5C O 1.0264(3) 0.4239(9) 0.1843(4) 0.087(2) Uiso 1 1 d . . .
C6C C 1.0758(7) 0.446(2) 0.1764(10) 0.132(6) Uiso 1 1 d . . .
H6C1 H 1.0840 0.5278 0.1915 0.159 Uiso 1 1 calc R . .
H6C2 H 1.0982 0.3957 0.2095 0.159 Uiso 1 1 calc R . .
C7C C 1.0898(9) 0.437(2) 0.1286(11) 0.072(6) Uiso 0.50 1 d P . .
H7C1 H 1.0758 0.5012 0.0976 0.086 Uiso 0.50 1 calc PR . .
H7C2 H 1.1247 0.4440 0.1434 0.086 Uiso 0.50 1 calc PR . .
O8C O 1.0763(4) 0.3366(9) 0.1024(5) 0.040(2) Uiso 0.50 1 d PD . .
C9C C 1.0824(6) 0.3559(15) 0.0441(7) 0.048(4) Uiso 0.50 1 d PD . .
H9C1 H 1.1160 0.3611 0.0485 0.057 Uiso 0.50 1 calc PR . .
H9C2 H 1.0645 0.4245 0.0204 0.057 Uiso 0.50 1 calc PR . .
C10C C 1.0589(13) 0.235(3) 0.016(2) 0.143(14) Uiso 0.50 1 d PD . .
H10A H 1.0555 0.2451 -0.0287 0.171 Uiso 0.50 1 calc PR . .
H10B H 1.0866 0.1825 0.0342 0.171 Uiso 0.50 1 calc PR . .
O11C O 1.0189(5) 0.1479(14) 0.0087(7) 0.075(4) Uiso 0.50 1 d PD . .
C12C C 0.9805(4) 0.1885(13) -0.0496(6) 0.084(3) Uiso 1 1 d D . .
H12A H 0.9810 0.1410 -0.0862 0.101 Uiso 1 1 calc R . .
H12B H 0.9864 0.2714 -0.0578 0.101 Uiso 1 1 calc R . .
C13C C 0.9295(4) 0.1785(12) -0.0448(6) 0.081(3) Uiso 1 1 d D . .
H13A H 0.9046 0.2063 -0.0845 0.097 Uiso 1 1 calc R . .
H13B H 0.9225 0.0961 -0.0370 0.097 Uiso 1 1 calc R . .
O14C O 0.9317(4) 0.2477(10) 0.0047(5) 0.110(3) Uiso 1 1 d D . .
C15C C 0.8921(4) 0.2261(11) 0.0259(6) 0.070(3) Uiso 1 1 d . . .
H15A H 0.8989 0.1592 0.0559 0.084 Uiso 1 1 calc R . .
H15B H 0.8626 0.2101 -0.0106 0.084 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'
B B 0.0013 0.0007 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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
_geom_angle_publ_flag
O5C Cs O2C 54.8(2) . . y
O5C Cs O1' 81.0(2) . 2_755 y
O2C Cs O1' 116.53(15) . 2_755 y
O5C Cs O8C 56.6(3) . . y
O2C Cs O8C 90.3(2) . . y
O1' Cs O8C 101.3(2) 2_755 . y
O5C Cs O11C 105.7(3) . . y
O2C Cs O11C 96.5(3) . . y
O1' Cs O11C 141.7(3) 2_755 . y
O8C Cs O11C 57.5(3) . . y
O5C Cs O1' 92.21(19) . . y
O2C Cs O1' 61.41(15) . . y
O1' Cs O1' 80.13(12) 2_755 . y
O8C Cs O1' 147.5(2) . . y
O11C Cs O1' 135.7(3) . . y
O5C Cs O14C 88.4(3) . . y
O2C Cs O14C 49.0(2) . . y
O1' Cs O14C 165.5(2) 2_755 . y
O8C Cs O14C 80.7(3) . . y
O11C Cs O14C 51.0(3) . . y
O1' Cs O14C 90.5(2) . . y
O5C Cs C6C 25.3(3) . . ?
O2C Cs C6C 75.8(4) . . ?
O1' Cs C6C 80.1(3) 2_755 . ?
O8C Cs C6C 34.5(4) . . ?
O11C Cs C6C 90.6(4) . . ?
O1' Cs C6C 116.6(3) . . ?
O14C Cs C6C 94.4(4) . . ?
O5C Cs C15C 91.3(3) . . ?
O2C Cs C15C 39.4(2) . . ?
O1' Cs C15C 146.57(19) 2_755 . ?
O8C Cs C15C 101.3(3) . . ?
O11C Cs C15C 71.7(3) . . ?
O1' Cs C15C 67.63(19) . . ?
O14C Cs C15C 23.0(2) . . ?
C6C Cs C15C 106.0(4) . . ?
O5C Cs C10C 87.3(4) . . ?
O2C Cs C10C 97.7(7) . . ?
O1' Cs C10C 125.7(6) 2_755 . ?
O8C Cs C10C 34.5(4) . . ?
O11C Cs C10C 23.3(4) . . ?
O1' Cs C10C 153.5(6) . . ?
O14C Cs C10C 63.0(7) . . ?
C6C Cs C10C 68.5(5) . . ?
C15C Cs C10C 85.9(7) . . ?
O5C Cs B9' 126.5(2) . 2_755 ?
O2C Cs B9' 145.46(16) . 2_755 ?
O1' Cs B9' 45.86(14) 2_755 2_755 ?
O8C Cs B9' 119.9(2) . 2_755 ?
O11C Cs B9' 113.3(3) . 2_755 ?
O1' Cs B9' 84.58(13) . 2_755 ?
O14C Cs B9' 144.8(2) . 2_755 ?
C6C Cs B9' 118.9(3) . 2_755 ?
C15C Cs B9' 134.3(2) . 2_755 ?
C10C Cs B9' 116.7(7) . 2_755 ?
O5C Cs B8' 99.0(2) . 2_755 ?
O2C Cs B8' 136.58(16) . 2_755 ?
O1' Cs B8' 20.74(13) 2_755 2_755 ?
O8C Cs B8' 103.0(2) . 2_755 ?
O11C Cs B8' 125.6(3) . 2_755 ?
O1' Cs B8' 89.57(13) . 2_755 ?
O14C Cs B8' 172.6(2) . 2_755 ?
C6C Cs B8' 92.1(3) . 2_755 ?
C15C Cs B8' 155.4(2) . 2_755 ?
C10C Cs B8' 116.7(7) . 2_755 ?
B9' Cs B8' 27.93(15) 2_755 2_755 ?
O5C Cs H1O' 83.0(15) . . ?
O2C Cs H1O' 44.8(15) . . ?
O1' Cs H1O' 92.7(15) 2_755 . ?
O8C Cs H1O' 133.7(15) . . ?
O11C Cs H1O' 125.3(15) . . ?
O1' Cs H1O' 16.9(15) . . ?
O14C Cs H1O' 76.2(15) . . ?
C6C Cs H1O' 108.3(15) . . ?
C15C Cs H1O' 54.0(15) . . ?
C10C Cs H1O' 138.2(17) . . ?
B9' Cs H1O' 101.5(15) 2_755 . ?
B8' Cs H1O' 105.0(15) 2_755 . ?
C1 Co C2' 128.6(3) . . ?
C1 Co C1' 97.0(3) . . ?
C2' Co C1' 46.5(2) . . ?
C1 Co C2 46.3(2) . . ?
C2' Co C2 97.1(3) . . ?
C1' Co C2 98.3(3) . . ?
C1 Co B4 48.9(3) . . ?
C2' Co B4 175.3(3) . . ?
C1' Co B4 128.8(3) . . ?
C2 Co B4 83.3(3) . . ?
C1 Co B7' 174.7(3) . . ?
C2' Co B7' 48.5(3) . . ?
C1' Co B7' 83.3(3) . . ?
C2 Co B7' 128.5(3) . . ?
B4 Co B7' 134.3(3) . . ?
C1 Co B4' 96.7(3) . . ?
C2' Co B4' 83.1(3) . . ?
C1' Co B4' 48.4(3) . . ?
C2 Co B4' 131.2(3) . . ?
B4 Co B4' 93.1(3) . . ?
B7' Co B4' 87.4(3) . . ?
C1 Co B7 83.1(3) . . ?
C2' Co B7 96.6(3) . . ?
C1' Co B7 131.1(3) . . ?
C2 Co B7 48.4(3) . . ?
B4 Co B7 87.2(3) . . ?
B7' Co B7 92.8(3) . . ?
B4' Co B7 179.4(3) . . ?
C1 Co B8 84.2(3) . . ?
C2' Co B8 134.0(3) . . ?
C1' Co B8 177.5(3) . . ?
C2 Co B8 84.1(3) . . ?
B4 Co B8 50.7(3) . . ?
B7' Co B8 95.7(3) . . ?
B4' Co B8 129.4(3) . . ?
B7 Co B8 51.1(3) . . ?
C1 Co B8' 134.2(3) . . ?
C2' Co B8' 84.4(3) . . ?
C1' Co B8' 84.5(3) . . ?
C2 Co B8' 177.1(3) . . ?
B4 Co B8' 95.4(3) . . ?
B7' Co B8' 51.1(3) . . ?
B4' Co B8' 51.4(3) . . ?
B7 Co B8' 129.1(3) . . ?
B8 Co B8' 93.1(3) . . ?
C2' C1' B5' 111.8(5) . . ?
C2' C1' B4' 112.0(5) . . ?
B5' C1' B4' 63.6(4) . . ?
C2' C1' B6' 62.2(4) . . ?
B5' C1' B6' 62.5(4) . . ?
B4' C1' B6' 115.9(5) . . ?
C2' C1' Co 66.5(3) . . ?
B5' C1' Co 125.2(4) . . ?
B4' C1' Co 67.3(3) . . ?
B6' C1' Co 125.1(4) . . ?
C2' C1' H1' 121.3 . . ?
B5' C1' H1' 116.4 . . ?
B4' C1' H1' 118.2 . . ?
B6' C1' H1' 115.1 . . ?
Co C1' H1' 107.0 . . ?
C1' C2' B11' 111.3(5) . . ?
C1' C2' B7' 112.3(5) . . ?
B11' C2' B7' 64.4(4) . . ?
C1' C2' B6' 61.5(4) . . ?
B11' C2' B6' 62.1(4) . . ?
B7' C2' B6' 116.1(5) . . ?
C1' C2' Co 67.0(3) . . ?
B11' C2' Co 125.9(4) . . ?
B7' C2' Co 67.3(3) . . ?
B6' C2' Co 125.0(4) . . ?
C1' C2' H2' 121.5 . . ?
B11' C2' H2' 116.3 . . ?
B7' C2' H2' 117.6 . . ?
B6' C2' H2' 115.7 . . ?
Co C2' H2' 106.7 . . ?
C1' B4' B9' 103.3(5) . . ?
C1' B4' B5' 58.0(4) . . ?
B9' B4' B5' 59.6(4) . . ?
C1' B4' B8' 105.5(5) . . ?
B9' B4' B8' 60.2(4) . . ?
B5' B4' B8' 108.8(5) . . ?
C1' B4' Co 64.3(3) . . ?
B9' B4' Co 117.7(4) . . ?
B5' B4' Co 117.5(4) . . ?
B8' B4' Co 65.4(3) . . ?
C1' B4' Cs 175.9(4) . 2_755 ?
B9' B4' Cs 72.7(3) . 2_755 ?
B5' B4' Cs 118.3(4) . 2_755 ?
B8' B4' Cs 73.7(3) . 2_755 ?
Co B4' Cs 118.3(3) . 2_755 ?
C1' B4' H4' 125.8 . . ?
B9' B4' H4' 121.5 . . ?
B5' B4' H4' 120.0 . . ?
B8' B4' H4' 121.9 . . ?
Co B4' H4' 111.6 . . ?
Cs B4' H4' 56.9 2_755 . ?
C1' B5' B6' 59.2(4) . . ?
C1' B5' B9' 103.9(5) . . ?
B6' B5' B9' 108.3(5) . . ?
C1' B5' B10' 104.8(5) . . ?
B6' B5' B10' 60.0(4) . . ?
B9' B5' B10' 60.5(4) . . ?
C1' B5' B4' 58.4(4) . . ?
B6' B5' B4' 108.8(5) . . ?
B9' B5' B4' 59.8(4) . . ?
B10' B5' B4' 108.8(5) . . ?
C1' B5' H5' 125.2 . . ?
B6' B5' H5' 120.9 . . ?
B9' B5' H5' 122.6 . . ?
B10' B5' H5' 121.9 . . ?
B4' B5' H5' 121.1 . . ?
C1' B6' C2' 56.3(4) . . ?
C1' B6' B11' 103.7(5) . . ?
C2' B6' B11' 58.0(4) . . ?
C1' B6' B5' 58.3(4) . . ?
C2' B6' B5' 103.7(5) . . ?
B11' B6' B5' 108.4(5) . . ?
C1' B6' B10' 104.3(5) . . ?
C2' B6' B10' 104.2(5) . . ?
B11' B6' B10' 60.6(4) . . ?
B5' B6' B10' 60.3(4) . . ?
C1' B6' H6' 125.3 . . ?
C2' B6' H6' 125.5 . . ?
B11' B6' H6' 122.1 . . ?
B5' B6' H6' 122.1 . . ?
B10' B6' H6' 122.8 . . ?
C2' B7' B12' 102.7(5) . . ?
C2' B7' B11' 57.3(4) . . ?
B12' B7' B11' 59.1(4) . . ?
C2' B7' B8' 105.6(5) . . ?
B12' B7' B8' 60.6(4) . . ?
B11' B7' B8' 108.5(5) . . ?
C2' B7' Co 64.2(3) . . ?
B12' B7' Co 117.9(4) . . ?
B11' B7' Co 116.8(5) . . ?
B8' B7' Co 65.7(3) . . ?
C2' B7' H7' 126.2 . . ?
B12' B7' H7' 121.5 . . ?
B11' B7' H7' 120.7 . . ?
B8' B7' H7' 121.6 . . ?
Co B7' H7' 111.7 . . ?
O1' B8' B9' 115.2(5) . . ?
O1' B8' B12' 115.9(5) . . ?
B9' B8' B12' 59.3(4) . . ?
O1' B8' B7' 126.5(5) . . ?
B9' B8' B7' 105.1(5) . . ?
B12' B8' B7' 58.3(4) . . ?
O1' B8' B4' 126.0(5) . . ?
B9' B8' B4' 58.1(4) . . ?
B12' B8' B4' 104.5(5) . . ?
B7' B8' B4' 104.6(5) . . ?
O1' B8' Co 122.4(4) . . ?
B9' B8' Co 114.0(4) . . ?
B12' B8' Co 113.8(4) . . ?
B7' B8' Co 63.2(3) . . ?
B4' B8' Co 63.2(3) . . ?
O1' B8' Cs 51.3(3) . 2_755 ?
B9' B8' Cs 74.8(3) . 2_755 ?
B12' B8' Cs 119.4(3) . 2_755 ?
B7' B8' Cs 176.4(4) . 2_755 ?
B4' B8' Cs 78.5(3) . 2_755 ?
Co B8' Cs 120.2(2) . 2_755 ?
B5' B9' B4' 60.6(4) . . ?
B5' B9' B10' 59.9(4) . . ?
B4' B9' B10' 109.0(5) . . ?
B5' B9' B12' 107.3(5) . . ?
B4' B9' B12' 108.1(5) . . ?
B10' B9' B12' 59.8(4) . . ?
B5' B9' B8' 110.7(5) . . ?
B4' B9' B8' 61.6(4) . . ?
B10' B9' B8' 110.3(5) . . ?
B12' B9' B8' 60.4(4) . . ?
B5' B9' Cs 124.6(4) . 2_755 ?
B4' B9' Cs 80.3(3) . 2_755 ?
B10' B9' Cs 169.9(4) . 2_755 ?
B12' B9' Cs 122.0(4) . 2_755 ?
B8' B9' Cs 77.3(3) . 2_755 ?
B5' B9' H9' 121.3 . . ?
B4' B9' H9' 121.0 . . ?
B10' B9' H9' 121.1 . . ?
B12' B9' H9' 122.6 . . ?
B8' B9' H9' 119.5 . . ?
Cs B9' H9' 49.0 2_755 . ?
B6' B10' B5' 59.7(4) . . ?
B6' B10' B11' 59.3(4) . . ?
B5' B10' B11' 106.8(5) . . ?
B6' B10' B12' 107.0(5) . . ?
B5' B10' B12' 107.5(5) . . ?
B11' B10' B12' 59.4(4) . . ?
B6' B10' B9' 107.3(5) . . ?
B5' B10' B9' 59.6(4) . . ?
B11' B10' B9' 107.4(5) . . ?
B12' B10' B9' 60.4(4) . . ?
B6' B10' H10' 122.4 . . ?
B5' B10' H10' 122.2 . . ?
B11' B10' H10' 122.5 . . ?
B12' B10' H10' 122.0 . . ?
B9' B10' H10' 121.8 . . ?
C2' B11' B6' 59.9(4) . . ?
C2' B11' B12' 103.7(5) . . ?
B6' B11' B12' 108.5(5) . . ?
C2' B11' B10' 105.2(5) . . ?
B6' B11' B10' 60.1(4) . . ?
B12' B11' B10' 60.4(4) . . ?
C2' B11' B7' 58.2(4) . . ?
B6' B11' B7' 109.2(5) . . ?
B12' B11' B7' 59.5(4) . . ?
B10' B11' B7' 108.6(5) . . ?
C2' B11' H11' 124.9 . . ?
B6' B11' H11' 120.5 . . ?
B12' B11' H11' 122.8 . . ?
B10' B11' H11' 121.9 . . ?
B7' B11' H11' 121.3 . . ?
B11' B12' B7' 61.3(4) . . ?
B11' B12' B10' 60.1(4) . . ?
B7' B12' B10' 109.8(5) . . ?
B11' B12' B9' 107.5(5) . . ?
B7' B12' B9' 108.1(5) . . ?
B10' B12' B9' 59.8(4) . . ?
B11' B12' B8' 110.8(5) . . ?
B7' B12' B8' 61.2(4) . . ?
B10' B12' B8' 110.2(5) . . ?
B9' B12' B8' 60.3(4) . . ?
B11' B12' H12' 120.9 . . ?
B7' B12' H12' 120.7 . . ?
B10' B12' H12' 120.8 . . ?
B9' B12' H12' 122.6 . . ?
B8' B12' H12' 119.8 . . ?
C2 C1 B5 111.2(5) . . ?
C2 C1 B4 112.2(5) . . ?
B5 C1 B4 63.5(4) . . ?
C2 C1 B6 61.6(4) . . ?
B5 C1 B6 62.2(5) . . ?
B4 C1 B6 115.5(5) . . ?
C2 C1 Co 67.4(3) . . ?
B5 C1 Co 125.0(4) . . ?
B4 C1 Co 67.1(3) . . ?
B6 C1 Co 125.3(4) . . ?
C2 C1 H1 121.2 . . ?
B5 C1 H1 116.8 . . ?
B4 C1 H1 118.4 . . ?
B6 C1 H1 115.6 . . ?
Co C1 H1 106.7 . . ?
C1 C2 B11 111.5(5) . . ?
C1 C2 B7 112.0(5) . . ?
B11 C2 B7 63.5(4) . . ?
C1 C2 B6 62.8(4) . . ?
B11 C2 B6 61.8(4) . . ?
B7 C2 B6 115.6(5) . . ?
C1 C2 Co 66.3(3) . . ?
B11 C2 Co 124.8(4) . . ?
B7 C2 Co 67.3(3) . . ?
B6 C2 Co 125.3(4) . . ?
C1 C2 H2 121.1 . . ?
B11 C2 H2 116.9 . . ?
B7 C2 H2 118.3 . . ?
B6 C2 H2 115.1 . . ?
Co C2 H2 107.2 . . ?
C1 B4 B9 103.4(5) . . ?
C1 B4 B5 58.1(4) . . ?
B9 B4 B5 59.3(4) . . ?
C1 B4 B8 105.2(5) . . ?
B9 B4 B8 60.3(4) . . ?
B5 B4 B8 108.3(5) . . ?
C1 B4 Co 64.0(3) . . ?
B9 B4 Co 118.3(4) . . ?
B5 B4 Co 117.4(5) . . ?
B8 B4 Co 65.8(3) . . ?
C1 B4 H4 126.0 . . ?
B9 B4 H4 121.2 . . ?
B5 B4 H4 120.3 . . ?
B8 B4 H4 122.0 . . ?
Co B4 H4 111.4 . . ?
C1 B5 B10 104.8(6) . . ?
C1 B5 B9 104.3(5) . . ?
B10 B5 B9 60.3(4) . . ?
C1 B5 B6 59.7(4) . . ?
B10 B5 B6 59.8(5) . . ?
B9 B5 B6 108.4(6) . . ?
C1 B5 B4 58.4(4) . . ?
B10 B5 B4 108.5(5) . . ?
B9 B5 B4 60.1(4) . . ?
B6 B5 B4 109.1(5) . . ?
C1 B5 H5 124.9 . . ?
B10 B5 H5 122.3 . . ?
B9 B5 H5 122.4 . . ?
B6 B5 H5 120.7 . . ?
B4 B5 H5 121.1 . . ?
C2 B6 C1 55.6(4) . . ?
C2 B6 B11 58.7(4) . . ?
C1 B6 B11 103.3(5) . . ?
C2 B6 B10 104.2(5) . . ?
C1 B6 B10 103.7(5) . . ?
B11 B6 B10 60.1(5) . . ?
C2 B6 B5 103.1(5) . . ?
C1 B6 B5 58.1(4) . . ?
B11 B6 B5 107.5(6) . . ?
B10 B6 B5 59.9(5) . . ?
C2 B6 H6 125.4 . . ?
C1 B6 H6 125.8 . . ?
B11 B6 H6 122.3 . . ?
B10 B6 H6 123.1 . . ?
B5 B6 H6 122.7 . . ?
C2 B7 B12 103.1(5) . . ?
C2 B7 B11 58.2(4) . . ?
B12 B7 B11 58.7(4) . . ?
C2 B7 B8 105.1(5) . . ?
B12 B7 B8 60.4(4) . . ?
B11 B7 B8 107.8(5) . . ?
C2 B7 Co 64.3(3) . . ?
B12 B7 Co 117.8(5) . . ?
B11 B7 Co 117.4(4) . . ?
B8 B7 Co 65.2(3) . . ?
C2 B7 H7 125.8 . . ?
B12 B7 H7 121.6 . . ?
B11 B7 H7 120.5 . . ?
B8 B7 H7 122.3 . . ?
Co B7 H7 111.6 . . ?
O1 B8 B9 118.7(6) . . ?
O1 B8 B4 121.7(5) . . ?
B9 B8 B4 59.3(4) . . ?
O1 B8 B12 122.0(5) . . ?
B9 B8 B12 59.5(4) . . ?
B4 B8 B12 105.9(5) . . ?
O1 B8 B7 126.6(6) . . ?
B9 B8 B7 105.7(5) . . ?
B4 B8 B7 105.4(5) . . ?
B12 B8 B7 58.3(4) . . ?
O1 B8 Co 115.2(4) . . ?
B9 B8 Co 115.4(4) . . ?
B4 B8 Co 63.4(3) . . ?
B12 B8 Co 114.7(4) . . ?
B7 B8 Co 63.7(3) . . ?
B5 B9 B10 59.8(4) . . ?
B5 B9 B4 60.7(4) . . ?
B10 B9 B4 108.6(5) . . ?
B5 B9 B12 106.9(5) . . ?
B10 B9 B12 59.6(4) . . ?
B4 B9 B12 107.4(5) . . ?
B5 B9 B8 109.4(5) . . ?
B10 B9 B8 109.5(5) . . ?
B4 B9 B8 60.4(4) . . ?
B12 B9 B8 60.4(4) . . ?
B5 B9 H9 121.6 . . ?
B10 B9 H9 121.3 . . ?
B4 B9 H9 121.5 . . ?
B12 B9 H9 122.7 . . ?
B8 B9 H9 120.4 . . ?
B11 B10 B6 59.6(5) . . ?
B11 B10 B5 107.5(5) . . ?
B6 B10 B5 60.3(5) . . ?
B11 B10 B12 59.2(4) . . ?
B6 B10 B12 107.5(5) . . ?
B5 B10 B12 107.9(5) . . ?
B11 B10 B9 108.0(5) . . ?
B6 B10 B9 108.6(5) . . ?
B5 B10 B9 60.0(4) . . ?
B12 B10 B9 60.7(4) . . ?
B11 B10 H10 122.3 . . ?
B6 B10 H10 121.6 . . ?
B5 B10 H10 121.8 . . ?
B12 B10 H10 121.9 . . ?
B9 B10 H10 121.2 . . ?
C2 B11 B12 104.3(5) . . ?
C2 B11 B6 59.5(4) . . ?
B12 B11 B6 109.3(6) . . ?
C2 B11 B10 104.9(5) . . ?
B12 B11 B10 60.8(4) . . ?
B6 B11 B10 60.3(5) . . ?
C2 B11 B7 58.3(4) . . ?
B12 B11 B7 60.1(4) . . ?
B6 B11 B7 109.3(5) . . ?
B10 B11 B7 109.0(5) . . ?
C2 B11 H11 125.2 . . ?
B12 B11 H11 122.1 . . ?
B6 B11 H11 120.4 . . ?
B10 B11 H11 121.9 . . ?
B7 B11 H11 121.0 . . ?
B11 B12 B7 61.2(4) . . ?
B11 B12 B10 60.0(4) . . ?
B7 B12 B10 109.3(5) . . ?
B11 B12 B9 107.9(5) . . ?
B7 B12 B9 108.5(5) . . ?
B10 B12 B9 59.7(4) . . ?
B11 B12 B8 110.5(5) . . ?
B7 B12 B8 61.3(4) . . ?
B10 B12 B8 109.3(5) . . ?
B9 B12 B8 60.1(4) . . ?
B11 B12 H12 120.9 . . ?
B7 B12 H12 120.7 . . ?
B10 B12 H12 121.4 . . ?
B9 B12 H12 122.3 . . ?
B8 B12 H12 120.2 . . ?
B8' O1' Cs 108.0(4) . 2_755 y
B8' O1' Cs 121.5(4) . . y
Cs O1' Cs 98.71(11) 2_755 . y
B8' O1' H1O' 116(5) . . y
Cs O1' H1O' 126(5) 2_755 . ?
Cs O1' H1O' 84(5) . . ?
C3 O1 B8 124.9(5) . . y
O1 C3 C1C 107.8(6) . . ?
O1 C3 H3A 110.1 . . ?
C1C C3 H3A 110.1 . . ?
O1 C3 H3B 110.1 . . ?
C1C C3 H3B 110.1 . . ?
H3A C3 H3B 108.5 . . ?
O1A C1A C3A 121.5(11) . . ?
O1A C1A C2A 123.4(10) . . ?
C3A C1A C2A 115.1(11) . . ?
C1A C2A H2A1 109.5 . . ?
C1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C1A C3A H3A1 109.5 . . ?
C1A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C1A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
O2C C1C C3 114.5(6) . . ?
O2C C1C C15C 105.4(7) . . ?
C3 C1C C15C 109.0(7) . . ?
O2C C1C H1C 109.3 . . ?
C3 C1C H1C 109.3 . . ?
C15C C1C H1C 109.3 . . ?
C3C O2C C1C 115.2(7) . . ?
C3C O2C Cs 118.9(6) . . ?
C1C O2C Cs 123.9(5) . . ?
O2C C3C C4C 110.9(9) . . ?
O2C C3C H3C1 109.5 . . ?
C4C C3C H3C1 109.5 . . ?
O2C C3C H3C2 109.5 . . ?
C4C C3C H3C2 109.5 . . ?
H3C1 C3C H3C2 108.1 . . ?
O5C C4C C3C 108.7(9) . . ?
O5C C4C Cs 43.6(5) . . ?
C3C C4C Cs 82.1(6) . . ?
O5C C4C H4C1 109.9 . . ?
C3C C4C H4C1 109.9 . . ?
Cs C4C H4C1 88.5 . . ?
O5C C4C H4C2 109.9 . . ?
C3C C4C H4C2 109.9 . . ?
Cs C4C H4C2 153.3 . . ?
H4C1 C4C H4C2 108.3 . . ?
C4C O5C C6C 107.4(11) . . ?
C4C O5C Cs 118.0(7) . . ?
C6C O5C Cs 99.7(9) . . ?
C7C C6C O5C 133(2) . . ?
C7C C6C Cs 95.4(16) . . ?
O5C C6C Cs 55.0(7) . . ?
C7C C6C H6C1 103.9 . . ?
O5C C6C H6C1 103.9 . . ?
Cs C6C H6C1 158.4 . . ?
C7C C6C H6C2 103.9 . . ?
O5C C6C H6C2 103.9 . . ?
Cs C6C H6C2 78.6 . . ?
H6C1 C6C H6C2 105.4 . . ?
O8C C7C C6C 108(2) . . ?
O8C C7C C9C 42.5(9) . . ?
C6C C7C C9C 148(2) . . ?
O8C C7C H7C1 110.2 . . ?
C6C C7C H7C1 110.2 . . ?
C9C C7C H7C1 78.6 . . ?
O8C C7C H7C2 110.2 . . ?
C6C C7C H7C2 110.2 . . ?
C9C C7C H7C2 95.2 . . ?
H7C1 C7C H7C2 108.5 . . ?
C7C O8C C9C 99.3(15) . . ?
C7C O8C Cs 122.1(12) . . ?
C9C O8C Cs 134.2(9) . . ?
O8C C9C C10C 92.4(19) . . ?
O8C C9C C7C 38.1(9) . . ?
C10C C9C C7C 130.2(19) . . ?
O8C C9C H9C1 113.2 . . ?
C10C C9C H9C1 113.2 . . ?
C7C C9C H9C1 96.8 . . ?
O8C C9C H9C2 113.2 . . ?
C10C C9C H9C2 113.2 . . ?
C7C C9C H9C2 89.9 . . ?
H9C1 C9C H9C2 110.6 . . ?
O11C C10C C9C 147(3) . . ?
O11C C10C Cs 56.4(14) . . ?
C9C C10C Cs 96.8(17) . . ?
O11C C10C H10A 100.0 . . ?
C9C C10C H10A 100.0 . . ?
Cs C10C H10A 153.2 . . ?
O11C C10C H10B 100.0 . . ?
C9C C10C H10B 100.0 . . ?
Cs C10C H10B 93.2 . . ?
H10A C10C H10B 104.2 . . ?
C12C O11C C10C 104(2) . . ?
C12C O11C Cs 122.7(10) . . ?
C10C O11C Cs 100.3(17) . . ?
O11C C12C C13C 112.8(12) . . ?
O11C C12C H12A 109.0 . . ?
C13C C12C H12A 109.0 . . ?
O11C C12C H12B 109.0 . . ?
C13C C12C H12B 109.0 . . ?
H12A C12C H12B 107.8 . . ?
O14C C13C C12C 104.9(11) . . ?
O14C C13C H13A 110.8 . . ?
C12C C13C H13A 110.8 . . ?
O14C C13C H13B 110.8 . . ?
C12C C13C H13B 110.8 . . ?
H13A C13C H13B 108.8 . . ?
C13C O14C C15C 111.8(11) . . ?
C13C O14C Cs 115.2(9) . . ?
C15C O14C Cs 92.1(7) . . ?
O14C C15C C1C 102.8(9) . . ?
O14C C15C Cs 64.9(6) . . ?
C1C C15C Cs 91.4(6) . . ?
O14C C15C H15A 111.2 . . ?
C1C C15C H15A 111.2 . . ?
Cs C15C H15A 56.6 . . ?
O14C C15C H15B 111.2 . . ?
C1C C15C H15B 111.2 . . ?
Cs C15C H15B 157.1 . . ?
H15A C15C H15B 109.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs O5C 2.992(10) . y
Cs O2C 3.053(7) . y
Cs O1' 3.101(4) 2_755 y
Cs O8C 3.111(10) . y
Cs O11C 3.150(16) . y
Cs O1' 3.284(4) . y
Cs O14C 3.324(11) . y
Cs C6C 3.60(2) . ?
Cs C15C 3.667(12) . ?
Cs C10C 3.72(4) . ?
Cs B9' 3.739(8) 2_755 ?
Cs B8' 3.779(7) 2_755 ?
Cs H1O' 3.32(8) . ?
Co C1 2.037(6) . ?
Co C2' 2.045(7) . ?
Co C1' 2.052(6) . ?
Co C2 2.055(6) . ?
Co B4 2.088(7) . ?
Co B7' 2.096(7) . ?
Co B4' 2.101(7) . ?
Co B7 2.103(7) . ?
Co B8 2.130(7) . ?
Co B8' 2.139(7) . ?
C1' C2' 1.617(9) . ?
C1' B5' 1.693(9) . ?
C1' B4' 1.702(9) . ?
C1' B6' 1.709(10) . ?
C1' H1' 1.1000 . ?
C2' B11' 1.686(10) . ?
C2' B7' 1.703(10) . ?
C2' B6' 1.719(10) . ?
C2' H2' 1.1000 . ?
B4' B9' 1.775(10) . ?
B4' B5' 1.789(10) . ?
B4' B8' 1.839(9) . ?
B4' Cs 3.859(7) 2_755 ?
B4' H4' 1.1000 . ?
B5' B6' 1.766(11) . ?
B5' B9' 1.771(10) . ?
B5' B10' 1.777(11) . ?
B5' H5' 1.1000 . ?
B6' B11' 1.757(11) . ?
B6' B10' 1.772(11) . ?
B6' H6' 1.1000 . ?
B7' B12' 1.774(10) . ?
B7' B11' 1.806(11) . ?
B7' B8' 1.827(10) . ?
B7' H7' 1.1000 . ?
B8' O1' 1.407(8) . y
B8' B9' 1.815(10) . ?
B8' B12' 1.817(10) . ?
B8' Cs 3.779(7) 2_755 ?
B9' B10' 1.786(11) . ?
B9' B12' 1.797(10) . ?
B9' Cs 3.739(8) 2_755 ?
B9' H9' 1.1000 . ?
B10' B11' 1.780(11) . ?
B10' B12' 1.785(11) . ?
B10' H10' 1.1000 . ?
B11' B12' 1.767(10) . ?
B11' H11' 1.1000 . ?
B12' H12' 1.1000 . ?
C1 C2 1.608(9) . ?
C1 B5 1.704(10) . ?
C1 B4 1.709(10) . ?
C1 B6 1.733(9) . ?
C1 H1 1.1000 . ?
C2 B11 1.701(9) . ?
C2 B7 1.704(9) . ?
C2 B6 1.715(10) . ?
C2 H2 1.1000 . ?
B4 B9 1.787(10) . ?
B4 B5 1.797(10) . ?
B4 B8 1.807(10) . ?
B4 H4 1.1000 . ?
B5 B10 1.769(11) . ?
B5 B9 1.772(11) . ?
B5 B6 1.776(12) . ?
B5 H5 1.1000 . ?
B6 B11 1.755(11) . ?
B6 B10 1.766(11) . ?
B6 H6 1.1000 . ?
B7 B12 1.773(11) . ?
B7 B11 1.792(10) . ?
B7 B8 1.826(11) . ?
B7 H7 1.1000 . ?
B8 O1 1.416(8) . y
B8 B9 1.806(10) . ?
B8 B12 1.811(10) . ?
B9 B10 1.778(11) . ?
B9 B12 1.795(11) . ?
B9 H9 1.1000 . ?
B10 B11 1.763(12) . ?
B10 B12 1.776(10) . ?
B10 H10 1.1000 . ?
B11 B12 1.748(11) . ?
B11 H11 1.1000 . ?
B12 H12 1.1000 . ?
O1' Cs 3.101(4) 2_755 ?
O1' H1O' 0.97(9) . y
O1 C3 1.396(8) . y
C3 C1C 1.519(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C1A O1A 1.222(11) . ?
C1A C3A 1.433(16) . ?
C1A C2A 1.440(16) . ?
C2A H2A1 0.9600 . ?
C2A H2A2 0.9600 . ?
C2A H2A3 0.9600 . ?
C3A H3A1 0.9600 . ?
C3A H3A2 0.9600 . ?
C3A H3A3 0.9600 . ?
C1C O2C 1.402(10) . ?
C1C C15C 1.533(13) . ?
C1C H1C 0.9800 . ?
O2C C3C 1.399(13) . ?
C3C C4C 1.522(15) . ?
C3C H3C1 0.9700 . ?
C3C H3C2 0.9700 . ?
C4C O5C 1.375(13) . ?
C4C H4C1 0.9700 . ?
C4C H4C2 0.9700 . ?
O5C C6C 1.56(2) . ?
C6C C7C 1.27(3) . ?
C6C H6C1 0.9700 . ?
C6C H6C2 0.9700 . ?
C7C O8C 1.26(3) . ?
C7C C9C 2.02(3) . ?
C7C H7C1 0.9700 . ?
C7C H7C2 0.9700 . ?
O8C C9C 1.381(15) . ?
C9C C10C 1.537(18) . ?
C9C H9C1 0.9700 . ?
C9C H9C2 0.9700 . ?
C10C O11C 1.497(18) . ?
C10C H10A 0.9700 . ?
C10C H10B 0.9700 . ?
O11C C12C 1.450(14) . ?
C12C C13C 1.562(14) . ?
C12C H12A 0.9700 . ?
C12C H12B 0.9700 . ?
C13C O14C 1.322(13) . ?
C13C H13A 0.9700 . ?
C13C H13B 0.9700 . ?
O14C C15C 1.433(15) . ?
C15C H15A 0.9700 . ?
C15C H15B 0.9700 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1' H1O' O1 0.97(9) 1.85(9) 2.664(6) 139(7) .
