#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/46/7204621.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_7204621
loop_
_publ_author_name
'Macías, Ramón'
'Kennedy, John D.'
'Thornton-Pett, Mark'
'Román, Pascual'
_publ_section_title
;
 The 'globule--globule' hybrid dicarbaborane--polyoxometallate salt,
 [C2B10H11CH2NHCH(CH3)2]4[W10O32][H2O]2[(CH3)2CO]4
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              93
_journal_paper_doi               10.1039/b302341a
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'C18 H54 B20 N2 O19 W5'
_chemical_formula_weight         1738.08
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.1960(6)
_cell_angle_beta                 106.0270(6)
_cell_angle_gamma                107.9160(6)
_cell_formula_units_Z            2
_cell_length_a                   11.5428(2)
_cell_length_b                   12.4850(2)
_cell_length_c                   18.4962(3)
_cell_measurement_temperature    150(2)
_cell_volume                     2372.42(7)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WC (Thornton-Pett, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'Nonius KappaCCD area detector diffractometer'
_diffrn_measurement_method
;
Detector set at 30mm from sample with different 2theta offsets 
1 degree phi exposures for chi=0 degree settings
1 degree omega exposures for chi=90 degree settings
;
_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  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37855
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    12.142
_exptl_absorpt_correction_T_max  0.5820
_exptl_absorpt_correction_T_min  0.2812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Using multiple and symmetry-related data measurements via the program SORTAV
See R.H. Blessing, Acta Cryst (1995), A51, 33-38 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.725
_refine_diff_density_min         -3.111
_refine_diff_density_rms         0.286
_refine_ls_extinction_coef       0.00088(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         9270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0621P)²+2.4226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                8544
_reflns_number_total             9270
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b302341a.txt
_cod_data_source_block           rm65-2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204621
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_assembly
_atom_site_disorder_group
W1 W 0.96782(2) 0.673567(17) 0.052803(13) 0.02229(9) Uani 1 1 d . . .
W2 W 0.79369(2) 0.838043(18) 0.048630(13) 0.02137(8) Uani 1 1 d . . .
W3 W 1.09796(2) 0.941536(18) 0.156930(12) 0.02068(8) Uani 1 1 d . . .
W4 W 1.17968(2) 0.875148(18) 0.006544(13) 0.02024(8) Uani 1 1 d . . .
W5 W 0.87487(2) 0.770299(18) -0.102873(13) 0.02149(8) Uani 1 1 d . . .
O1 O 0.9580(4) 0.5429(3) 0.0762(3) 0.0307(10) Uani 1 1 d . . .
O2 O 0.6520(4) 0.8156(4) 0.0664(3) 0.0296(9) Uani 1 1 d . . .
O3 O 1.1781(4) 0.9976(4) 0.2532(2) 0.0284(9) Uani 1 1 d . . .
O4 O 1.3200(4) 0.8685(4) -0.0038(3) 0.0272(9) Uani 1 1 d . . .
O5 O 0.7915(4) 0.6828(4) -0.1934(2) 0.0303(9) Uani 1 1 d . . .
O12 O 0.8171(4) 0.6979(3) 0.0690(2) 0.0251(9) Uani 1 1 d . . .
O13 O 1.0611(4) 0.7832(4) 0.1553(2) 0.0244(8) Uani 1 1 d . . .
O14 O 1.1317(4) 0.7242(3) 0.0380(2) 0.0265(9) Uani 1 1 d . . .
O15 O 0.8815(4) 0.6361(3) -0.0529(2) 0.0254(9) Uani 1 1 d . . .
O23 O 0.9202(4) 0.9204(3) 0.1470(2) 0.0238(8) Uani 1 1 d . . .
O24 O 1.1846(4) 1.0149(3) -0.0208(2) 0.0223(9) Uani 1 1 d . . .
O25 O 0.7413(4) 0.7714(3) -0.0597(2) 0.0263(9) Uani 1 1 d . . .
O34 O 1.2326(4) 0.9454(3) 0.1141(2) 0.0236(8) Uani 1 1 d . . .
O35 O 0.8954(4) 0.9141(3) -0.1236(2) 0.0223(9) Uani 1 1 d . . .
O45 O 1.0526(4) 0.7923(3) -0.0919(2) 0.0236(8) Uani 1 1 d . . .
O123 O 0.9854(3) 0.8507(3) 0.0268(2) 0.0222(9) Uani 1 1 d . . .
C11A C 1.2591(6) 0.5840(5) 0.1868(4) 0.0290(12) Uani 1 1 d . . .
H11A H 1.2646 0.5067 0.1888 0.035 Uiso 1 1 calc R . .
H11B H 1.1692 0.5774 0.1813 0.035 Uiso 1 1 calc R . .
N12A N 1.2874(5) 0.6166(4) 0.1186(3) 0.0262(10) Uani 1 1 d . . .
H12A H 1.2533 0.6649 0.0988 0.031 Uiso 1 1 calc R . .
C13A C 1.3572(5) 0.5820(5) 0.0845(3) 0.0271(12) Uani 1 1 d . . .
C14A C 1.4307(6) 0.5079(5) 0.1147(4) 0.0360(15) Uani 1 1 d . . .
H14A H 1.3902 0.4300 0.0809 0.054 Uiso 1 1 calc R . .
H14B H 1.4298 0.5033 0.1671 0.054 Uiso 1 1 calc R . .
H14C H 1.5201 0.5417 0.1159 0.054 Uiso 1 1 calc R . .
C15A C 1.3620(6) 0.6122(6) 0.0098(4) 0.0344(14) Uani 1 1 d . . .
H15A H 1.3140 0.6639 -0.0022 0.052 Uiso 1 1 calc R . .
H15B H 1.3232 0.5416 -0.0314 0.052 Uiso 1 1 calc R . .
H15C H 1.4521 0.6512 0.0138 0.052 Uiso 1 1 calc R . .
C1A C 1.3490(5) 0.6685(5) 0.2632(4) 0.0267(12) Uani 1 1 d . . .
C2A C 1.2808(6) 0.7306(5) 0.3138(4) 0.0316(13) Uani 1 1 d . . .
H2A H 1.1751 0.7148 0.2904 0.038 Uiso 1 1 calc R . .
B3A B 1.3779(7) 0.8135(6) 0.2714(4) 0.0308(14) Uani 1 1 d . . .
H3A H 1.3439 0.8532 0.2225 0.037 Uiso 1 1 calc R . .
B4A B 1.5029(6) 0.7565(6) 0.2787(4) 0.0286(14) Uani 1 1 d . . .
H4A H 1.5532 0.7597 0.2347 0.034 Uiso 1 1 calc R . .
B5A B 1.4694(7) 0.6373(7) 0.3223(4) 0.0351(16) Uani 1 1 d . . .
H5A H 1.4976 0.5617 0.3065 0.042 Uiso 1 1 calc R . .
B6A B 1.3247(8) 0.6178(7) 0.3431(4) 0.0362(16) Uani 1 1 d . . .
H6A H 1.2567 0.5304 0.3410 0.043 Uiso 1 1 calc R . .
B7A B 1.3478(8) 0.7453(8) 0.4098(5) 0.0421(18) Uani 1 1 d . . .
H7A H 1.2939 0.7418 0.4519 0.051 Uiso 1 1 calc R . .
B8A B 1.3817(7) 0.8644(7) 0.3668(5) 0.0389(17) Uani 1 1 d . . .
H8A H 1.3515 0.9393 0.3811 0.047 Uiso 1 1 calc R . .
B9A B 1.5268(7) 0.8813(6) 0.3463(4) 0.0355(16) Uani 1 1 d . . .
H9A H 1.5945 0.9684 0.3476 0.043 Uiso 1 1 calc R . .
B10A B 1.5840(7) 0.7721(7) 0.3782(4) 0.0375(17) Uani 1 1 d . . .
H10A H 1.6895 0.7868 0.4008 0.045 Uiso 1 1 calc R . .
B11A B 1.4724(8) 0.6871(8) 0.4174(5) 0.0412(17) Uani 1 1 d . . .
H11C H 1.5036 0.6452 0.4656 0.049 Uiso 1 1 calc R . .
B12A B 1.5098(8) 0.8398(8) 0.4341(5) 0.0409(17) Uani 1 1 d . . .
H12A' H 1.5656 0.8983 0.4929 0.049 Uiso 1 1 calc R . .
C11B C 0.8419(6) 0.1320(6) 0.2244(4) 0.0305(13) Uani 1 1 d . . .
H11D H 0.9093 0.1450 0.1996 0.037 Uiso 1 1 calc R . .
H11E H 0.7979 0.0474 0.2154 0.037 Uiso 1 1 calc R . .
N12B N 0.7480(5) 0.1815(4) 0.1876(3) 0.0278(10) Uani 1 1 d . . .
H12B H 0.7788 0.2536 0.1838 0.033 Uiso 1 1 calc R . .
C13B C 0.6240(6) 0.1296(5) 0.1600(3) 0.0312(13) Uani 1 1 d . . .
C14B C 0.5595(6) 0.0092(6) 0.1675(5) 0.0444(17) Uani 1 1 d . . .
H14D H 0.5895 0.0050 0.2216 0.067 Uiso 1 1 calc R . .
H14E H 0.5812 -0.0455 0.1357 0.067 Uiso 1 1 calc R . .
H14F H 0.4657 -0.0104 0.1499 0.067 Uiso 1 1 calc R . .
C15B C 0.5418(7) 0.1867(7) 0.1187(4) 0.0447(18) Uani 1 1 d . . .
H15D H 0.5011 0.1454 0.0642 0.067 Uiso 1 1 calc R . .
H15E H 0.5945 0.2668 0.1223 0.067 Uiso 1 1 calc R . .
H15F H 0.4749 0.1862 0.1418 0.067 Uiso 1 1 calc R . .
C1B C 0.9066(6) 0.1826(5) 0.3112(4) 0.0264(12) Uani 1 1 d . . .
C2B C 1.0360(7) 0.1489(6) 0.3498(4) 0.0420(16) Uani 1 1 d . . .
H2B H 1.0697 0.0929 0.3147 0.050 Uiso 1 1 calc R . .
B3B B 0.8964(7) 0.0880(7) 0.3708(4) 0.0338(15) Uani 1 1 d . . .
H3B H 0.8371 -0.0067 0.3514 0.041 Uiso 1 1 calc R . .
B4B B 0.8246(7) 0.1940(6) 0.3729(4) 0.0292(14) Uani 1 1 d . . .
H4B H 0.7171 0.1690 0.3546 0.035 Uiso 1 1 calc R . .
B5B B 0.9247(8) 0.3208(6) 0.3528(4) 0.0336(15) Uani 1 1 d . . .
H5B H 0.8845 0.3796 0.3217 0.040 Uiso 1 1 calc R . .
B6B B 1.0526(7) 0.2872(6) 0.3405(4) 0.0330(15) Uani 1 1 d . . .
H6B H 1.0982 0.3250 0.2988 0.040 Uiso 1 1 calc R . .
B7B B 1.1485(8) 0.2667(8) 0.4238(5) 0.047(2) Uani 1 1 d . . .
H7B H 1.2556 0.2904 0.4398 0.056 Uiso 1 1 calc R . .
B8B B 1.0480(8) 0.1405(8) 0.4446(5) 0.047(2) Uani 1 1 d . . .
H8B H 1.0897 0.0814 0.4744 0.056 Uiso 1 1 calc R . .
B9B B 0.9149(8) 0.1719(7) 0.4609(4) 0.0377(16) Uani 1 1 d . . .
H9B H 0.8683 0.1340 0.5021 0.045 Uiso 1 1 calc R . .
B10B B 0.9316(7) 0.3147(7) 0.4492(4) 0.0369(16) Uani 1 1 d . . .
H10B H 0.8955 0.3705 0.4827 0.044 Uiso 1 1 calc R . .
B11B B 1.0756(8) 0.3734(7) 0.4265(5) 0.0393(17) Uani 1 1 d . . .
H11F H 1.1356 0.4680 0.4450 0.047 Uiso 1 1 calc R . .
B12B B 1.0690(8) 0.2809(8) 0.4929(4) 0.0411(18) Uani 1 1 d . . .
H12B' H 1.1248 0.3147 0.5562 0.049 Uiso 1 1 calc R . .
O1S O 1.5773(9) 0.3508(7) 0.2672(5) 0.105(3) Uani 1 1 d . . .
C1S C 1.5506(8) 0.3360(7) 0.3238(5) 0.0521(19) Uani 1 1 d . . .
C2S C 1.4437(11) 0.2289(9) 0.3208(8) 0.088(4) Uani 1 1 d . . .
H2S1 H 1.4723 0.1966 0.3652 0.131 Uiso 1 1 calc R . .
H2S2 H 1.4207 0.1718 0.2728 0.131 Uiso 1 1 calc R . .
H2S3 H 1.3681 0.2481 0.3224 0.131 Uiso 1 1 calc R . .
C3S C 1.6236(11) 0.4187(9) 0.3992(5) 0.071(3) Uani 1 1 d . . .
H3S1 H 1.6939 0.4818 0.3938 0.106 Uiso 1 1 calc R . .
H3S2 H 1.6595 0.3790 0.4370 0.106 Uiso 1 1 calc R . .
H3S3 H 1.5657 0.4504 0.4169 0.106 Uiso 1 1 calc R . .
O2S O 0.9773(4) 0.6153(4) 0.2713(3) 0.0414(11) Uani 1 1 d . . .
C4S C 0.9122(6) 0.6750(6) 0.2766(4) 0.0359(14) Uani 1 1 d . . .
C5S C 0.9722(8) 0.7996(6) 0.3172(4) 0.0456(17) Uani 1 1 d . . .
H5S1 H 1.0664 0.8221 0.3360 0.068 Uiso 1 1 calc R . .
H5S2 H 0.9420 0.8120 0.3610 0.068 Uiso 1 1 calc R . .
H5S3 H 0.9478 0.8465 0.2812 0.068 Uiso 1 1 calc R . .
C6S C 0.7679(7) 0.6250(8) 0.2419(5) 0.056(2) Uani 1 1 d . . .
H6S1 H 0.7407 0.5441 0.2149 0.084 Uiso 1 1 calc R . .
H6S2 H 0.7386 0.6692 0.2053 0.084 Uiso 1 1 calc R . .
H6S3 H 0.7299 0.6290 0.2830 0.084 Uiso 1 1 calc R . .
O1W O 0.8703(7) 0.3948(4) 0.1714(4) 0.0600(16) Uani 1 1 d . . .
H1W H 0.9007 0.4602 0.2129 0.090 Uiso 1 1 d . . .
H2W H 0.9046 0.4099 0.1461 0.090 Uiso 1 1 d . . .
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'
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'
W W -0.8490 6.8722 '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
O1 W1 O15 104.58(19) . . ?
O1 W1 O14 102.64(18) . . ?
O15 W1 O14 91.52(19) . . ?
O1 W1 O12 103.29(18) . . ?
O15 W1 O12 88.66(18) . . ?
O14 W1 O12 153.14(17) . . ?
O1 W1 O13 101.92(19) . . ?
O15 W1 O13 153.43(17) . . ?
O14 W1 O13 84.49(17) . . ?
O12 W1 O13 83.46(17) . . ?
O1 W1 O123 177.73(19) . . ?
O15 W1 O123 77.69(15) . . ?
O14 W1 O123 77.15(14) . . ?
O12 W1 O123 76.66(14) . . ?
O13 W1 O123 75.81(15) . . ?
O2 W2 O23 102.9(2) . . ?
O2 W2 O12 98.01(18) . . ?
O23 W2 O12 89.32(18) . . ?
O2 W2 O25 104.0(2) . . ?
O23 W2 O25 152.99(17) . . ?
O12 W2 O25 88.56(18) . . ?
O2 W2 O24 98.68(18) . 2_775 ?
O23 W2 O24 87.78(17) . 2_775 ?
O12 W2 O24 163.30(17) . 2_775 ?
O25 W2 O24 86.60(17) . 2_775 ?
O2 W2 O123 174.32(17) . . ?
O23 W2 O123 77.53(15) . . ?
O12 W2 O123 76.32(15) . . ?
O25 W2 O123 75.81(16) . . ?
O24 W2 O123 86.99(15) 2_775 . ?
O3 W3 O13 99.25(19) . . ?
O3 W3 O34 104.03(19) . . ?
O13 W3 O34 90.90(17) . . ?
O3 W3 O23 103.36(19) . . ?
O13 W3 O23 89.49(17) . . ?
O34 W3 O23 152.17(17) . . ?
O3 W3 O35 99.03(19) . 2_775 ?
O13 W3 O35 161.70(17) . 2_775 ?
O34 W3 O35 85.52(16) . 2_775 ?
O23 W3 O35 85.46(16) . 2_775 ?
O3 W3 O123 175.62(17) . . ?
O13 W3 O123 76.38(15) . . ?
O34 W3 O123 76.49(15) . . ?
O23 W3 O123 76.57(14) . . ?
O35 W3 O123 85.34(15) 2_775 . ?
O4 W4 O24 100.10(18) . . ?
O4 W4 O45 103.67(19) . . ?
O24 W4 O45 90.08(17) . . ?
O4 W4 O34 102.37(19) . . ?
O24 W4 O34 91.75(17) . . ?
O45 W4 O34 153.15(17) . . ?
O4 W4 O14 94.26(18) . . ?
O24 W4 O14 165.62(17) . . ?
O45 W4 O14 85.84(17) . . ?
O34 W4 O14 85.80(17) . . ?
O4 W4 O123 169.08(17) . . ?
O24 W4 O123 90.82(15) . . ?
O45 W4 O123 75.90(16) . . ?
O34 W4 O123 77.28(15) . . ?
O14 W4 O123 74.82(14) . . ?
O5 W5 O35 101.06(19) . . ?
O5 W5 O25 103.5(2) . . ?
O35 W5 O25 93.08(17) . . ?
O5 W5 O45 103.22(19) . . ?
O35 W5 O45 91.26(17) . . ?
O25 W5 O45 151.52(18) . . ?
O5 W5 O15 93.42(19) . . ?
O35 W5 O15 165.45(18) . . ?
O25 W5 O15 84.92(17) . . ?
O45 W5 O15 83.90(17) . . ?
O5 W5 O123 167.50(17) . . ?
O35 W5 O123 91.44(16) . . ?
O25 W5 O123 76.08(15) . . ?
O45 W5 O123 75.68(15) . . ?
O15 W5 O123 74.08(15) . . ?
W2 O12 W1 116.0(2) . . ?
W3 O13 W1 116.7(2) . . ?
W1 O14 W4 115.57(19) . . ?
W1 O15 W5 116.3(2) . . ?
W2 O23 W3 116.44(19) . . ?
W4 O24 W2 174.6(2) . 2_775 ?
W2 O25 W5 117.5(2) . . ?
W4 O34 W3 116.8(2) . . ?
W5 O35 W3 173.6(2) . 2_775 ?
W4 O45 W5 117.1(2) . . ?
W1 O123 W5 91.91(13) . . ?
W1 O123 W4 92.27(12) . . ?
W5 O123 W4 90.65(12) . . ?
W1 O123 W2 90.91(13) . . ?
W5 O123 W2 90.54(13) . . ?
W4 O123 W2 176.56(18) . . ?
W1 O123 W3 91.07(14) . . ?
W5 O123 W3 177.01(19) . . ?
W4 O123 W3 89.39(13) . . ?
W2 O123 W3 89.25(12) . . ?
N12A C11A C1A 114.3(5) . . ?
C13A N12A C11A 126.7(5) . . ?
N12A C13A C15A 119.3(5) . . ?
N12A C13A C14A 123.1(6) . . ?
C15A C13A C14A 117.6(5) . . ?
C11A C1A C2A 116.3(5) . . ?
C11A C1A B5A 120.6(5) . . ?
C2A C1A B5A 110.6(5) . . ?
C11A C1A B4A 124.6(5) . . ?
C2A C1A B4A 110.8(5) . . ?
B5A C1A B4A 62.9(4) . . ?
C11A C1A B3A 119.0(5) . . ?
C2A C1A B3A 61.1(4) . . ?
B5A C1A B3A 114.5(5) . . ?
B4A C1A B3A 62.7(4) . . ?
C11A C1A B6A 112.7(5) . . ?
C2A C1A B6A 61.7(4) . . ?
B5A C1A B6A 62.0(4) . . ?
B4A C1A B6A 114.3(5) . . ?
B3A C1A B6A 114.6(5) . . ?
C1A C2A B7A 112.2(5) . . ?
C1A C2A B8A 112.0(5) . . ?
B7A C2A B8A 62.8(5) . . ?
C1A C2A B3A 61.6(4) . . ?
B7A C2A B3A 115.5(5) . . ?
B8A C2A B3A 63.2(4) . . ?
C1A C2A B6A 61.8(4) . . ?
B7A C2A B6A 62.8(4) . . ?
B8A C2A B6A 114.9(5) . . ?
B3A C2A B6A 115.1(5) . . ?
C2A B3A C1A 57.4(4) . . ?
C2A B3A B9A 103.9(5) . . ?
C1A B3A B9A 104.2(5) . . ?
C2A B3A B4A 104.2(5) . . ?
C1A B3A B4A 58.2(4) . . ?
B9A B3A B4A 60.0(4) . . ?
C2A B3A B8A 58.0(4) . . ?
C1A B3A B8A 104.5(5) . . ?
B9A B3A B8A 60.1(4) . . ?
B4A B3A B8A 108.0(5) . . ?
C1A B4A B9A 104.5(5) . . ?
C1A B4A B5A 58.5(4) . . ?
B9A B4A B5A 107.8(5) . . ?
C1A B4A B10A 104.3(5) . . ?
B9A B4A B10A 60.4(4) . . ?
B5A B4A B10A 59.5(4) . . ?
C1A B4A B3A 59.1(4) . . ?
B9A B4A B3A 59.5(4) . . ?
B5A B4A B3A 108.0(5) . . ?
B10A B4A B3A 107.9(5) . . ?
C1A B5A B10A 105.1(5) . . ?
C1A B5A B6A 60.2(4) . . ?
B10A B5A B6A 108.2(5) . . ?
C1A B5A B4A 58.6(4) . . ?
B10A B5A B4A 60.4(4) . . ?
B6A B5A B4A 109.3(5) . . ?
C1A B5A B11A 105.1(5) . . ?
B10A B5A B11A 60.5(5) . . ?
B6A B5A B11A 59.0(4) . . ?
B4A B5A B11A 108.8(5) . . ?
C2A B6A C1A 56.4(4) . . ?
C2A B6A B11A 104.0(5) . . ?
C1A B6A B11A 104.7(5) . . ?
C2A B6A B5A 103.2(5) . . ?
C1A B6A B5A 57.9(4) . . ?
B11A B6A B5A 60.8(4) . . ?
C2A B6A B7A 57.3(4) . . ?
C1A B6A B7A 103.4(5) . . ?
B11A B6A B7A 60.6(5) . . ?
B5A B6A B7A 108.1(6) . . ?
C2A B7A B8A 58.7(4) . . ?
C2A B7A B12A 105.3(6) . . ?
B8A B7A B12A 60.7(5) . . ?
C2A B7A B11A 104.3(5) . . ?
B8A B7A B11A 108.5(6) . . ?
B12A B7A B11A 60.4(5) . . ?
C2A B7A B6A 59.9(4) . . ?
B8A B7A B6A 109.2(5) . . ?
B12A B7A B6A 108.0(6) . . ?
B11A B7A B6A 58.6(4) . . ?
C2A B8A B7A 58.5(4) . . ?
C2A B8A B9A 103.8(5) . . ?
B7A B8A B9A 108.2(6) . . ?
C2A B8A B3A 58.8(4) . . ?
B7A B8A B3A 108.2(5) . . ?
B9A B8A B3A 59.2(4) . . ?
C2A B8A B12A 104.5(5) . . ?
B7A B8A B12A 59.9(5) . . ?
B9A B8A B12A 61.1(4) . . ?
B3A B8A B12A 108.6(5) . . ?
B3A B9A B4A 60.5(4) . . ?
B3A B9A B8A 60.7(4) . . ?
B4A B9A B8A 108.9(5) . . ?
B3A B9A B10A 108.4(5) . . ?
B4A B9A B10A 60.0(4) . . ?
B8A B9A B10A 107.9(6) . . ?
B3A B9A B12A 108.8(5) . . ?
B4A B9A B12A 108.6(5) . . ?
B8A B9A B12A 59.8(4) . . ?
B10A B9A B12A 60.1(4) . . ?
B5A B10A B4A 60.1(4) . . ?
B5A B10A B11A 60.3(5) . . ?
B4A B10A B11A 108.4(5) . . ?
B5A B10A B9A 107.6(5) . . ?
B4A B10A B9A 59.6(4) . . ?
B11A B10A B9A 108.0(5) . . ?
B5A B10A B12A 108.4(6) . . ?
B4A B10A B12A 108.7(5) . . ?
B11A B10A B12A 59.9(5) . . ?
B9A B10A B12A 60.6(4) . . ?
B6A B11A B5A 60.3(4) . . ?
B6A B11A B10A 108.1(5) . . ?
B5A B11A B10A 59.2(4) . . ?
B6A B11A B7A 60.8(5) . . ?
B5A B11A B7A 107.8(6) . . ?
B10A B11A B7A 107.4(6) . . ?
B6A B11A B12A 109.2(6) . . ?
B5A B11A B12A 108.1(6) . . ?
B10A B11A B12A 60.5(5) . . ?
B7A B11A B12A 59.5(5) . . ?
B7A B12A B8A 59.4(5) . . ?
B7A B12A B11A 60.1(5) . . ?
B8A B12A B11A 107.3(6) . . ?
B7A B12A B10A 107.2(6) . . ?
B8A B12A B10A 106.7(5) . . ?
B11A B12A B10A 59.6(5) . . ?
B7A B12A B9A 106.4(6) . . ?
B8A B12A B9A 59.1(4) . . ?
B11A B12A B9A 106.7(5) . . ?
B10A B12A B9A 59.3(4) . . ?
N12B C11B C1B 113.7(5) . . ?
C13B N12B C11B 126.3(6) . . ?
N12B C13B C15B 120.5(6) . . ?
N12B C13B C14B 121.8(6) . . ?
C15B C13B C14B 117.7(6) . . ?
C11B C1B C2B 113.7(5) . . ?
C11B C1B B6B 117.0(5) . . ?
C2B C1B B6B 61.7(4) . . ?
C11B C1B B4B 123.7(5) . . ?
C2B C1B B4B 112.6(5) . . ?
B6B C1B B4B 112.2(5) . . ?
C11B C1B B3B 117.5(5) . . ?
C2B C1B B3B 61.5(4) . . ?
B6B C1B B3B 112.1(5) . . ?
B4B C1B B3B 62.5(4) . . ?
C11B C1B B5B 121.8(5) . . ?
C2B C1B B5B 112.5(5) . . ?
B6B C1B B5B 60.7(4) . . ?
B4B C1B B5B 63.6(4) . . ?
B3B C1B B5B 114.8(5) . . ?
C1B C2B B6B 59.3(4) . . ?
C1B C2B B3B 60.5(4) . . ?
B6B C2B B3B 109.4(5) . . ?
C1B C2B B8B 108.5(5) . . ?
B6B C2B B8B 109.4(6) . . ?
B3B C2B B8B 61.1(5) . . ?
C1B C2B B7B 108.1(5) . . ?
B6B C2B B7B 60.0(5) . . ?
B3B C2B B7B 111.6(5) . . ?
B8B C2B B7B 62.2(5) . . ?
C1B B3B C2B 58.0(4) . . ?
C1B B3B B8B 105.5(5) . . ?
C2B B3B B8B 59.7(4) . . ?
C1B B3B B4B 58.1(4) . . ?
C2B B3B B4B 106.2(5) . . ?
B8B B3B B4B 109.0(6) . . ?
C1B B3B B9B 104.9(5) . . ?
C2B B3B B9B 107.1(5) . . ?
B8B B3B B9B 60.8(5) . . ?
B4B B3B B9B 60.3(4) . . ?
C1B B4B B3B 59.4(4) . . ?
C1B B4B B10B 105.1(5) . . ?
B3B B4B B10B 108.2(5) . . ?
C1B B4B B9B 105.7(5) . . ?
B3B B4B B9B 60.1(4) . . ?
B10B B4B B9B 60.2(4) . . ?
C1B B4B B5B 59.1(4) . . ?
B3B B4B B5B 108.6(5) . . ?
B10B B4B B5B 59.5(4) . . ?
B9B B4B B5B 108.1(5) . . ?
B6B B5B C1B 58.2(4) . . ?
B6B B5B B11B 59.0(4) . . ?
C1B B5B B11B 104.8(5) . . ?
B6B B5B B10B 106.1(6) . . ?
C1B B5B B10B 103.7(5) . . ?
B11B B5B B10B 60.8(4) . . ?
B6B B5B B4B 105.1(5) . . ?
C1B B5B B4B 57.3(4) . . ?
B11B B5B B4B 107.9(5) . . ?
B10B B5B B4B 59.5(4) . . ?
C1B B6B B11B 109.1(5) . . ?
C1B B6B C2B 59.0(4) . . ?
B11B B6B C2B 110.7(6) . . ?
C1B B6B B5B 61.1(4) . . ?
B11B B6B B5B 61.6(4) . . ?
C2B B6B B5B 110.6(5) . . ?
C1B B6B B7B 108.8(6) . . ?
B11B B6B B7B 62.4(5) . . ?
C2B B6B B7B 61.1(5) . . ?
B5B B6B B7B 113.0(6) . . ?
B6B B7B C2B 59.0(4) . . ?
B6B B7B B11B 58.2(5) . . ?
C2B B7B B11B 105.8(6) . . ?
B6B B7B B12B 104.7(6) . . ?
C2B B7B B12B 104.5(6) . . ?
B11B B7B B12B 60.1(5) . . ?
B6B B7B B8B 105.8(6) . . ?
C2B B7B B8B 58.6(5) . . ?
B11B B7B B8B 107.9(6) . . ?
B12B B7B B8B 59.3(5) . . ?
C2B B8B B3B 59.2(4) . . ?
C2B B8B B12B 105.5(6) . . ?
B3B B8B B12B 106.8(6) . . ?
C2B B8B B9B 106.0(5) . . ?
B3B B8B B9B 59.9(4) . . ?
B12B B8B B9B 59.1(5) . . ?
C2B B8B B7B 59.2(5) . . ?
B3B B8B B7B 107.8(6) . . ?
B12B B8B B7B 59.9(5) . . ?
B9B B8B B7B 107.6(6) . . ?
B12B B9B B3B 107.1(5) . . ?
B12B B9B B4B 107.3(5) . . ?
B3B B9B B4B 59.6(4) . . ?
B12B B9B B10B 60.1(5) . . ?
B3B B9B B10B 107.5(5) . . ?
B4B B9B B10B 59.8(4) . . ?
B12B B9B B8B 60.1(5) . . ?
B3B B9B B8B 59.3(4) . . ?
B4B B9B B8B 107.2(5) . . ?
B10B B9B B8B 108.1(6) . . ?
B12B B10B B5B 107.6(5) . . ?
B12B B10B B4B 106.9(6) . . ?
B5B B10B B4B 60.9(4) . . ?
B12B B10B B9B 59.3(5) . . ?
B5B B10B B9B 109.1(5) . . ?
B4B B10B B9B 60.0(4) . . ?
B12B B10B B11B 60.4(5) . . ?
B5B B10B B11B 59.1(4) . . ?
B4B B10B B11B 107.7(5) . . ?
B9B B10B B11B 108.3(6) . . ?
B6B B11B B5B 59.4(4) . . ?
B6B B11B B7B 59.4(5) . . ?
B5B B11B B7B 108.7(5) . . ?
B6B B11B B10B 105.9(5) . . ?
B5B B11B B10B 60.1(4) . . ?
B7B B11B B10B 108.1(6) . . ?
B6B B11B B12B 105.5(6) . . ?
B5B B11B B12B 107.6(5) . . ?
B7B B11B B12B 60.0(5) . . ?
B10B B11B B12B 59.4(4) . . ?
B9B B12B B10B 60.6(5) . . ?
B9B B12B B8B 60.8(5) . . ?
B10B B12B B8B 109.2(6) . . ?
B9B B12B B7B 109.6(6) . . ?
B10B B12B B7B 108.5(6) . . ?
B8B B12B B7B 60.7(5) . . ?
B9B B12B B11B 109.1(6) . . ?
B10B B12B B11B 60.2(4) . . ?
B8B B12B B11B 108.7(6) . . ?
B7B B12B B11B 59.8(5) . . ?
O1S C1S C3S 121.9(9) . . ?
O1S C1S C2S 120.3(9) . . ?
C3S C1S C2S 117.8(9) . . ?
O2S C4S C5S 121.8(6) . . ?
O2S C4S C6S 120.8(7) . . ?
C5S C4S C6S 117.4(6) . . ?
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
W1 O1 1.718(4) . ?
W1 O15 1.855(4) . ?
W1 O14 1.910(4) . ?
W1 O12 1.949(4) . ?
W1 O13 1.986(4) . ?
W1 O123 2.282(4) . ?
W2 O2 1.702(4) . ?
W2 O23 1.907(4) . ?
W2 O12 1.917(4) . ?
W2 O25 1.917(4) . ?
W2 O24 1.930(4) 2_775 ?
W2 O123 2.320(3) . ?
W3 O3 1.702(4) . ?
W3 O13 1.884(4) . ?
W3 O34 1.921(4) . ?
W3 O23 1.939(4) . ?
W3 O35 1.963(4) 2_775 ?
W3 O123 2.335(4) . ?
W4 O4 1.708(4) . ?
W4 O24 1.865(4) . ?
W4 O45 1.913(4) . ?
W4 O34 1.913(4) . ?
W4 O14 2.001(4) . ?
W4 O123 2.309(3) . ?
W5 O5 1.711(4) . ?
W5 O35 1.841(4) . ?
W5 O25 1.925(4) . ?
W5 O45 1.932(4) . ?
W5 O15 2.023(4) . ?
W5 O123 2.304(4) . ?
O24 W2 1.930(4) 2_775 ?
O35 W3 1.963(4) 2_775 ?
C11A N12A 1.463(8) . ?
C11A C1A 1.526(8) . ?
N12A C13A 1.289(8) . ?
C13A C15A 1.487(9) . ?
C13A C14A 1.496(8) . ?
C1A C2A 1.642(8) . ?
C1A B5A 1.697(9) . ?
C1A B4A 1.698(8) . ?
C1A B3A 1.715(9) . ?
C1A B6A 1.738(9) . ?
C2A B7A 1.689(10) . ?
C2A B8A 1.694(10) . ?
C2A B3A 1.708(9) . ?
C2A B6A 1.736(10) . ?
B3A B9A 1.757(10) . ?
B3A B4A 1.777(9) . ?
B3A B8A 1.783(11) . ?
B4A B9A 1.768(10) . ?
B4A B5A 1.770(10) . ?
B4A B10A 1.775(10) . ?
B5A B10A 1.758(11) . ?
B5A B6A 1.768(11) . ?
B5A B11A 1.777(11) . ?
B6A B11A 1.745(11) . ?
B6A B7A 1.786(11) . ?
B7A B8A 1.763(12) . ?
B7A B12A 1.771(12) . ?
B7A B11A 1.782(11) . ?
B8A B9A 1.774(11) . ?
B8A B12A 1.786(11) . ?
B9A B10A 1.783(11) . ?
B9A B12A 1.808(11) . ?
B10A B11A 1.782(12) . ?
B10A B12A 1.798(11) . ?
B11A B12A 1.786(12) . ?
C11B N12B 1.459(7) . ?
C11B C1B 1.526(8) . ?
N12B C13B 1.293(8) . ?
C13B C15B 1.464(9) . ?
C13B C14B 1.502(10) . ?
C1B C2B 1.670(9) . ?
C1B B6B 1.674(9) . ?
C1B B4B 1.691(8) . ?
C1B B3B 1.714(9) . ?
C1B B5B 1.724(9) . ?
C2B B6B 1.714(10) . ?
C2B B3B 1.730(10) . ?
C2B B8B 1.738(11) . ?
C2B B7B 1.750(11) . ?
B3B B8B 1.762(11) . ?
B3B B4B 1.766(10) . ?
B3B B9B 1.773(11) . ?
B4B B10B 1.774(10) . ?
B4B B9B 1.778(10) . ?
B4B B5B 1.799(10) . ?
B5B B6B 1.718(10) . ?
B5B B11B 1.756(11) . ?
B5B B10B 1.774(10) . ?
B6B B11B 1.711(10) . ?
B6B B7B 1.732(12) . ?
B7B B11B 1.784(13) . ?
B7B B12B 1.788(11) . ?
B7B B8B 1.802(13) . ?
B8B B12B 1.777(13) . ?
B8B B9B 1.790(12) . ?
B9B B12B 1.759(11) . ?
B9B B10B 1.781(11) . ?
B10B B12B 1.772(12) . ?
B10B B11B 1.785(11) . ?
B11B B12B 1.789(12) . ?
O1S C1S 1.189(11) . ?
C1S C3S 1.476(12) . ?
C1S C2S 1.498(13) . ?
O2S C4S 1.224(8) . ?
C4S C5S 1.490(10) . ?
C4S C6S 1.499(10) . ?
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
N12A H12A O14 0.88 1.94 2.787(6) 161.2 .
N12B H12B O1W 0.88 1.84 2.701(7) 167.7 .
O1W H1W O2S 0.947(5) 1.895(5) 2.808(7) 161.3(3) .
O1W H2W O1 0.700(5) 2.271(4) 2.862(7) 143.2(5) .
