#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/48/4104864.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_4104864
loop_
_publ_author_name
'Atsushi Wakamiya'
'Kenji Mori'
'Takafumi Araki'
'Shigehiro Yamaguchi'
_publ_section_title
;
 A B-B Bond-Containing Polycyclic π-Electron System:
 Dithieno-1,2-dihydro-1,2-diborin and Its Dianion
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10850
_journal_page_last               10851
_journal_paper_doi               10.1021/ja905007s
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C54 H96 B2 K2 N6 O13.5 S2'
_chemical_formula_weight         1209.31
_chemical_melting_point_gt       573
_chemical_name_systematic
; 
Bis[potassium[2.2.2]cryptand]salt of 
1,2-bis(dimethylamino)[3,2-c:2',3'-e]
dithieno-1,2-dihydro-1,2-diborin
;
_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                 99.229(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.835(4)
_cell_length_b                   24.235(7)
_cell_length_c                   38.188(11)
_cell_measurement_reflns_used    8664
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0043
_cell_volume                     12638(6)
_computing_molecular_graphics    'ORTEP 3 for windows'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Saturn70 CCD (4x4 bin mode) with MicroMax-007
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            50088
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_T_max  0.9944
_exptl_absorpt_correction_T_min  0.9462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_description       block
_exptl_crystal_F_000             5200
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     769
_refine_ls_number_reflns         11126
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[?²(Fo²)+(0.0898P)²+27.8385P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1830
_refine_ls_wR_factor_ref         0.1945
_reflns_number_gt                9380
_reflns_number_total             11126
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja905007s_si_002_2.cif
_cod_data_source_block           comp1-dianion
_cod_original_cell_volume        12639(6)
_cod_original_formula_sum        'C54 H96 B2 K2 N6 O13.50 S2'
_cod_database_code               4104864
loop_
_publ_contact_author_name
_publ_contact_author_address
_publ_contact_author_email
_publ_contact_author_fax
_publ_contact_author_phone
' Atsushi Wakamiya '
; 
    Department of Chemistry, Graduate School of Science, Nagoya University, 
    Furo, Chikusa, Nagoya 464-8602, Japan
;
' wakamiya@chem.nagoya-u.ac.jp' ' +81-52-789-5750 ' ' +81-52-789-5947 '
' Shigehiro Yamaguchi '
; 
    Department of Chemistry, Graduate School of Science, Nagoya University, 
    Furo, Chikusa, Nagoya 464-8602, Japan
;
' yamaguchi@chem.nagoya-u.ac.jp' ' +81-52-789-2291 ' ' +81-52-789-5947 '
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
S1 S 0.24772(7) -0.06077(4) 0.07141(3) 0.0494(3) Uani 1 1 d . . .
C6 C 0.3042(3) -0.01109(19) 0.10031(15) 0.0618(12) Uani 1 1 d . . .
H1 H 0.3286 0.0229 0.0930 0.074 Uiso 1 1 calc R . .
C5 C 0.3093(3) -0.02676(19) 0.13470(14) 0.0590(12) Uani 1 1 d . . .
H2 H 0.3389 -0.0037 0.1535 0.071 Uiso 1 1 calc R . .
C1 C 0.2689(3) -0.07889(18) 0.14151(10) 0.0465(10) Uani 1 1 d . A .
C2 C 0.2285(2) -0.10276(15) 0.10737(9) 0.0388(8) Uani 1 1 d . . .
C3 C 0.1850(3) -0.15338(15) 0.10248(9) 0.0386(8) Uani 1 1 d . . .
C4 C 0.1630(3) -0.18884(16) 0.13093(10) 0.0423(8) Uani 1 1 d . . .
C7 C 0.1098(3) -0.23553(18) 0.11485(11) 0.0529(10) Uani 1 1 d . . .
H3 H 0.0857 -0.2633 0.1287 0.063 Uiso 1 1 calc R . .
C8 C 0.0955(3) -0.23813(18) 0.07906(11) 0.0568(11) Uani 1 1 d . . .
H4 H 0.0621 -0.2675 0.0658 0.068 Uiso 1 1 calc R . .
S2 S 0.14485(7) -0.18186(4) 0.05999(2) 0.0468(3) Uani 1 1 d . . .
B1 B 0.2609(3) -0.1119(2) 0.17492(12) 0.0544(13) Uani 1 1 d . . .
B2 B 0.1944(3) -0.1696(2) 0.16925(11) 0.0502(12) Uani 1 1 d . A .
N1A N 0.3107(12) -0.1066(11) 0.2131(4) 0.042(3) Uani 0.51(5) 1 d P A 1
C9A C 0.3743(14) -0.0584(13) 0.2181(5) 0.057(5) Uani 0.51(5) 1 d P A 1
H5 H 0.4292 -0.0635 0.2051 0.086 Uiso 0.51(5) 1 calc PR A 1
H6 H 0.3994 -0.0537 0.2434 0.086 Uiso 0.51(5) 1 calc PR A 1
H7 H 0.3370 -0.0255 0.2092 0.086 Uiso 0.51(5) 1 calc PR A 1
C10A C 0.3505(17) -0.1512(10) 0.2348(4) 0.055(4) Uani 0.51(5) 1 d P A 1
H8 H 0.3102 -0.1842 0.2289 0.082 Uiso 0.51(5) 1 calc PR A 1
H9 H 0.3513 -0.1418 0.2598 0.082 Uiso 0.51(5) 1 calc PR A 1
H10 H 0.4175 -0.1585 0.2308 0.082 Uiso 0.51(5) 1 calc PR A 1
N2 N 0.1684(3) -0.20174(17) 0.20006(9) 0.0665(11) Uani 1 1 d . . .
C11 C 0.1419(4) -0.1722(2) 0.22989(11) 0.0757(16) Uani 1 1 d . A .
H11 H 0.0705 -0.1713 0.2280 0.114 Uiso 1 1 calc R . .
H12 H 0.1671 -0.1344 0.2300 0.114 Uiso 1 1 calc R . .
H13 H 0.1703 -0.1908 0.2520 0.114 Uiso 1 1 calc R . .
C12 C 0.1302(4) -0.2566(2) 0.19759(12) 0.0778(16) Uani 1 1 d . A .
H14 H 0.1453 -0.2746 0.2208 0.117 Uiso 1 1 calc R . .
H15 H 0.1601 -0.2775 0.1801 0.117 Uiso 1 1 calc R . .
H16 H 0.0591 -0.2553 0.1902 0.117 Uiso 1 1 calc R . .
K1 K 0.62001(5) -0.28135(3) 0.115422(19) 0.03376(19) Uani 1 1 d . . .
N3 N 0.5864(2) -0.23157(13) 0.04266(8) 0.0471(8) Uani 1 1 d . . .
N4 N 0.6580(2) -0.33403(12) 0.18770(8) 0.0391(7) Uani 1 1 d . . .
C13 C 0.6825(4) -0.21583(18) 0.03490(10) 0.0560(11) Uani 1 1 d . . .
H17 H 0.6730 -0.1942 0.0126 0.067 Uiso 1 1 calc R . .
H18 H 0.7184 -0.2498 0.0306 0.067 Uiso 1 1 calc R . .
C14 C 0.7451(3) -0.18299(18) 0.06296(11) 0.0555(10) Uani 1 1 d . . .
H19 H 0.8072 -0.1729 0.0548 0.067 Uiso 1 1 calc R . .
H20 H 0.7108 -0.1486 0.0677 0.067 Uiso 1 1 calc R . .
O1 O 0.7651(2) -0.21470(11) 0.09431(7) 0.0517(7) Uani 1 1 d . . .
C15 C 0.8216(4) -0.1841(2) 0.12262(12) 0.0638(12) Uani 1 1 d . . .
H21 H 0.7800 -0.1555 0.1312 0.077 Uiso 1 1 calc R . .
H22 H 0.8766 -0.1654 0.1138 0.077 Uiso 1 1 calc R . .
C16 C 0.8597(3) -0.2210(2) 0.15172(12) 0.0617(12) Uani 1 1 d . . .
H23 H 0.9010 -0.2497 0.1431 0.074 Uiso 1 1 calc R . .
H24 H 0.9012 -0.1998 0.1706 0.074 Uiso 1 1 calc R . .
O2 O 0.78240(19) -0.24627(12) 0.16576(7) 0.0520(7) Uani 1 1 d . . .
C17 C 0.8179(3) -0.28599(18) 0.19220(10) 0.0504(10) Uani 1 1 d . . .
H25 H 0.8714 -0.2698 0.2094 0.060 Uiso 1 1 calc R . .
H26 H 0.8442 -0.3184 0.1810 0.060 Uiso 1 1 calc R . .
C18 C 0.7363(3) -0.30351(17) 0.21079(10) 0.0472(9) Uani 1 1 d . . .
H27 H 0.7631 -0.3272 0.2312 0.057 Uiso 1 1 calc R . .
H28 H 0.7075 -0.2704 0.2203 0.057 Uiso 1 1 calc R . .
C19 C 0.5383(4) -0.27171(16) 0.01674(10) 0.0575(11) Uani 1 1 d . . .
H29 H 0.5425 -0.2581 -0.0074 0.069 Uiso 1 1 calc R . .
H30 H 0.4681 -0.2738 0.0190 0.069 Uiso 1 1 calc R . .
C20 C 0.5813(3) -0.32881(16) 0.02078(9) 0.0506(10) Uani 1 1 d . . .
H31 H 0.5481 -0.3529 0.0016 0.061 Uiso 1 1 calc R . .
H32 H 0.6518 -0.3274 0.0190 0.061 Uiso 1 1 calc R . .
O3 O 0.56882(18) -0.35037(10) 0.05421(6) 0.0394(6) Uani 1 1 d . . .
C21 C 0.6050(3) -0.40518(13) 0.05833(9) 0.0368(8) Uani 1 1 d . . .
H33 H 0.6763 -0.4053 0.0577 0.044 Uiso 1 1 calc R . .
H34 H 0.5726 -0.4283 0.0385 0.044 Uiso 1 1 calc R . .
C22 C 0.5859(3) -0.42844(14) 0.09271(9) 0.0381(8) Uani 1 1 d . . .
H35 H 0.5147 -0.4284 0.0933 0.046 Uiso 1 1 calc R . .
H36 H 0.6094 -0.4671 0.0951 0.046 Uiso 1 1 calc R . .
O4 O 0.63523(17) -0.39623(9) 0.12128(6) 0.0356(5) Uani 1 1 d . . .
C23 C 0.6286(3) -0.42249(15) 0.15426(9) 0.0410(8) Uani 1 1 d . . .
H37 H 0.6523 -0.4610 0.1539 0.049 Uiso 1 1 calc R . .
H38 H 0.5595 -0.4233 0.1581 0.049 Uiso 1 1 calc R . .
C24 C 0.6898(3) -0.39109(15) 0.18378(9) 0.0420(8) Uani 1 1 d . . .
H39 H 0.6883 -0.4109 0.2064 0.050 Uiso 1 1 calc R . .
H40 H 0.7585 -0.3907 0.1795 0.050 Uiso 1 1 calc R . .
C25 C 0.5214(4) -0.18269(16) 0.04310(12) 0.0594(12) Uani 1 1 d . . .
H41 H 0.4918 -0.1736 0.0184 0.071 Uiso 1 1 calc R . .
H42 H 0.5615 -0.1507 0.0529 0.071 Uiso 1 1 calc R . .
C26 C 0.4406(3) -0.19167(17) 0.06485(12) 0.0559(11) Uani 1 1 d . . .
H43 H 0.3973 -0.1589 0.0631 0.067 Uiso 1 1 calc R . .
H44 H 0.4006 -0.2240 0.0557 0.067 Uiso 1 1 calc R . .
O5 O 0.48257(18) -0.20054(10) 0.10024(8) 0.0485(6) Uani 1 1 d . . .
C27 C 0.4087(3) -0.19756(17) 0.12337(13) 0.0550(11) Uani 1 1 d . . .
H45 H 0.3568 -0.2251 0.1158 0.066 Uiso 1 1 calc R . .
H46 H 0.3782 -0.1605 0.1216 0.066 Uiso 1 1 calc R . .
C28 C 0.4534(3) -0.20829(16) 0.16047(12) 0.0539(10) Uani 1 1 d . . .
H47 H 0.5062 -0.1812 0.1679 0.065 Uiso 1 1 calc R . .
H48 H 0.4034 -0.2040 0.1761 0.065 Uiso 1 1 calc R . .
O6 O 0.49245(19) -0.26247(10) 0.16387(7) 0.0471(6) Uani 1 1 d . . .
C29 C 0.5195(3) -0.27685(18) 0.20012(11) 0.0524(10) Uani 1 1 d . . .
H49 H 0.4608 -0.2777 0.2119 0.063 Uiso 1 1 calc R . .
H50 H 0.5656 -0.2491 0.2123 0.063 Uiso 1 1 calc R . .
C30 C 0.5671(3) -0.33256(16) 0.20231(10) 0.0473(9) Uani 1 1 d . . .
H51 H 0.5808 -0.3441 0.2275 0.057 Uiso 1 1 calc R . .
H52 H 0.5208 -0.3595 0.1894 0.057 Uiso 1 1 calc R . .
K2 K -0.21284(5) 0.00509(3) 0.113367(18) 0.03360(19) Uani 1 1 d . . .
N5 N -0.2492(2) 0.02577(12) 0.03495(7) 0.0355(6) Uani 1 1 d . . .
N6 N -0.1779(2) -0.01421(14) 0.19204(8) 0.0431(7) Uani 1 1 d . . .
C31 C -0.1552(3) 0.01958(16) 0.02187(9) 0.0415(8) Uani 1 1 d . . .
H53 H -0.1143 0.0525 0.0290 0.050 Uiso 1 1 calc R . .
H54 H -0.1680 0.0184 -0.0044 0.050 Uiso 1 1 calc R . .
C32 C -0.0986(3) -0.03113(16) 0.03531(9) 0.0398(8) Uani 1 1 d . . .
H55 H -0.1378 -0.0645 0.0279 0.048 Uiso 1 1 calc R . .
H56 H -0.0372 -0.0331 0.0251 0.048 Uiso 1 1 calc R . .
O7 O -0.07656(16) -0.02908(9) 0.07261(6) 0.0328(5) Uani 1 1 d . . .
C33 C -0.0167(2) -0.07496(14) 0.08585(9) 0.0354(7) Uani 1 1 d . . .
H57 H 0.0402 -0.0774 0.0731 0.042 Uiso 1 1 calc R . .
H58 H -0.0549 -0.1095 0.0815 0.042 Uiso 1 1 calc R . .
C34 C 0.0183(2) -0.06872(15) 0.12439(9) 0.0360(8) Uani 1 1 d . . .
H59 H 0.0586 -0.1011 0.1332 0.043 Uiso 1 1 calc R . .
H60 H 0.0597 -0.0353 0.1287 0.043 Uiso 1 1 calc R . .
O8 O -0.06312(16) -0.06415(10) 0.14330(6) 0.0375(5) Uani 1 1 d . . .
C35 C -0.0283(3) -0.06199(18) 0.18054(9) 0.0464(9) Uani 1 1 d . . .
H61 H 0.0116 -0.0283 0.1863 0.056 Uiso 1 1 calc R . .
H62 H 0.0137 -0.0944 0.1877 0.056 Uiso 1 1 calc R . .
C36 C -0.1129(3) -0.06158(18) 0.20045(10) 0.0483(9) Uani 1 1 d . . .
H63 H -0.1512 -0.0959 0.1950 0.058 Uiso 1 1 calc R . .
H64 H -0.0875 -0.0615 0.2262 0.058 Uiso 1 1 calc R . .
C37 C -0.3205(2) -0.01461(16) 0.01777(9) 0.0411(8) Uani 1 1 d . . .
H65 H -0.2873 -0.0507 0.0171 0.049 Uiso 1 1 calc R . .
H66 H -0.3426 -0.0029 -0.0071 0.049 Uiso 1 1 calc R . .
C38 C -0.4083(3) -0.02185(16) 0.03556(9) 0.0432(9) Uani 1 1 d . . .
H67 H -0.4415 0.0141 0.0368 0.052 Uiso 1 1 calc R . .
H68 H -0.4550 -0.0475 0.0215 0.052 Uiso 1 1 calc R . .
O9 O -0.38033(16) -0.04328(10) 0.07059(6) 0.0378(5) Uani 1 1 d . . .
C39 C -0.4629(2) -0.04539(16) 0.08871(10) 0.0411(8) Uani 1 1 d . . .
H69 H -0.5166 -0.0664 0.0744 0.049 Uiso 1 1 calc R . .
H70 H -0.4867 -0.0075 0.0920 0.049 Uiso 1 1 calc R . .
C40 C -0.4346(3) -0.07257(15) 0.12398(10) 0.0425(8) Uani 1 1 d . . .
H71 H -0.4931 -0.0771 0.1356 0.051 Uiso 1 1 calc R . .
H72 H -0.4072 -0.1096 0.1207 0.051 Uiso 1 1 calc R . .
O10 O -0.36310(17) -0.03953(10) 0.14587(6) 0.0408(6) Uani 1 1 d . . .
C41 C -0.3387(3) -0.06364(17) 0.18012(9) 0.0450(9) Uani 1 1 d . . .
H73 H -0.3050 -0.0993 0.1782 0.054 Uiso 1 1 calc R . .
H74 H -0.3991 -0.0708 0.1902 0.054 Uiso 1 1 calc R . .
C42 C -0.2725(3) -0.02511(19) 0.20423(10) 0.0498(10) Uani 1 1 d . . .
H75 H -0.3070 0.0104 0.2058 0.060 Uiso 1 1 calc R . .
H76 H -0.2594 -0.0413 0.2283 0.060 Uiso 1 1 calc R . .
C43 C -0.2873(3) 0.08195(15) 0.02804(10) 0.0430(8) Uani 1 1 d . . .
H77 H -0.3561 0.0830 0.0321 0.052 Uiso 1 1 calc R . .
H78 H -0.2869 0.0909 0.0028 0.052 Uiso 1 1 calc R . .
C44 C -0.2302(3) 0.12552(16) 0.05067(11) 0.0502(9) Uani 1 1 d . . .
H79 H -0.1622 0.1268 0.0457 0.060 Uiso 1 1 calc R . .
H80 H -0.2606 0.1621 0.0451 0.060 Uiso 1 1 calc R . .
O11 O -0.22963(19) 0.11306(10) 0.08688(7) 0.0460(6) Uani 1 1 d . . .
C45 C -0.1849(3) 0.15601(16) 0.10925(11) 0.0533(10) Uani 1 1 d . . .
H81 H -0.2112 0.1922 0.1003 0.064 Uiso 1 1 calc R . .
H82 H -0.1133 0.1560 0.1094 0.064 Uiso 1 1 calc R . .
C46 C -0.2061(3) 0.14674(17) 0.14571(11) 0.0541(10) Uani 1 1 d . . .
H83 H -0.1809 0.1782 0.1610 0.065 Uiso 1 1 calc R . .
H84 H -0.2778 0.1447 0.1451 0.065 Uiso 1 1 calc R . .
O12 O -0.16175(19) 0.09688(11) 0.16034(7) 0.0465(6) Uani 1 1 d . . .
C47 C -0.1796(3) 0.08873(19) 0.19547(11) 0.0575(11) Uani 1 1 d . . .
H85 H -0.2510 0.0873 0.1957 0.069 Uiso 1 1 calc R . .
H86 H -0.1520 0.1198 0.2107 0.069 Uiso 1 1 calc R . .
C48 C -0.1330(3) 0.03563(19) 0.20954(10) 0.0531(10) Uani 1 1 d . . .
H87 H -0.0630 0.0364 0.2069 0.064 Uiso 1 1 calc R . .
H88 H -0.1363 0.0333 0.2352 0.064 Uiso 1 1 calc R . .
O13A O 0.9751(5) -0.4023(4) 0.0624(2) 0.077(2) Uani 0.668(15) 1 d PD B 3
C49A C 0.8888(7) -0.3717(5) 0.0606(2) 0.088(3) Uani 0.668(15) 1 d PD B 3
H95 H 0.8326 -0.3942 0.0493 0.105 Uiso 0.668(15) 1 calc PR B 3
H96 H 0.8928 -0.3384 0.0458 0.105 Uiso 0.668(15) 1 calc PR B 3
C50A C 0.8732(5) -0.3548(4) 0.0970(2) 0.068(3) Uani 0.668(15) 1 d PD B 3
H97 H 0.8116 -0.3704 0.1029 0.082 Uiso 0.668(15) 1 calc PR B 3
H98 H 0.8717 -0.3142 0.0994 0.082 Uiso 0.668(15) 1 calc PR B 3
C51A C 0.9630(6) -0.3796(4) 0.12059(18) 0.059(2) Uani 0.668(15) 1 d PD B 3
H99 H 0.9898 -0.3539 0.1399 0.071 Uiso 0.668(15) 1 calc PR B 3
H100 H 0.9467 -0.4151 0.1311 0.071 Uiso 0.668(15) 1 calc PR B 3
C52A C 1.0345(7) -0.3879(4) 0.0948(2) 0.066(3) Uani 0.668(15) 1 d PD B 3
H101 H 1.0715 -0.3536 0.0923 0.079 Uiso 0.668(15) 1 calc PR B 3
H102 H 1.0814 -0.4179 0.1030 0.079 Uiso 0.668(15) 1 calc PR B 3
N1B N 0.3152(12) -0.0841(11) 0.2082(5) 0.041(4) Uani 0.49(5) 1 d P A 2
C10B C 0.3752(12) -0.1237(15) 0.2308(5) 0.061(7) Uani 0.49(5) 1 d P A 2
H89 H 0.4396 -0.1267 0.2233 0.091 Uiso 0.49(5) 1 calc PR A 2
H90 H 0.3431 -0.1599 0.2287 0.091 Uiso 0.49(5) 1 calc PR A 2
H91 H 0.3834 -0.1113 0.2555 0.091 Uiso 0.49(5) 1 calc PR A 2
C9B C 0.3651(12) -0.0301(14) 0.2122(5) 0.059(5) Uani 0.49(5) 1 d P A 2
H92 H 0.3831 -0.0214 0.2375 0.089 Uiso 0.49(5) 1 calc PR A 2
H93 H 0.3211 -0.0015 0.2006 0.089 Uiso 0.49(5) 1 calc PR A 2
H94 H 0.4243 -0.0316 0.2011 0.089 Uiso 0.49(5) 1 calc PR A 2
C52B C 0.9535(17) -0.3841(14) 0.0557(6) 0.094(11) Uiso 0.332(15) 1 d PD B 4
H103 H 0.9946 -0.3622 0.0419 0.113 Uiso 0.332(15) 1 calc PR B 4
H104 H 0.9509 -0.4224 0.0466 0.113 Uiso 0.332(15) 1 calc PR B 4
O13B O 0.8571(13) -0.3617(6) 0.0505(4) 0.089(5) Uiso 0.332(15) 1 d PD B 4
C49B C 0.8611(19) -0.3290(10) 0.0817(5) 0.106(8) Uiso 0.332(15) 1 d PD B 4
H105 H 0.7941 -0.3214 0.0864 0.127 Uiso 0.332(15) 1 calc PR B 4
H106 H 0.8936 -0.2933 0.0785 0.127 Uiso 0.332(15) 1 calc PR B 4
C50B C 0.9189(18) -0.3608(10) 0.1127(6) 0.081(6) Uiso 0.332(15) 1 d PD B 4
H107 H 0.9446 -0.3361 0.1327 0.097 Uiso 0.332(15) 1 calc PR B 4
H108 H 0.8791 -0.3904 0.1212 0.097 Uiso 0.332(15) 1 calc PR B 4
C51B C 1.0003(17) -0.3840(11) 0.0947(6) 0.081(8) Uiso 0.332(15) 1 d PD B 4
H109 H 1.0185 -0.4218 0.1032 0.097 Uiso 0.332(15) 1 calc PR B 4
H110 H 1.0591 -0.3601 0.0988 0.097 Uiso 0.332(15) 1 calc PR B 4
C60 C 0.4683(8) 0.1469(5) 0.2461(4) 0.089(4) Uiso 0.50 1 d P . .
C62 C 0.4776(11) 0.0711(7) 0.2166(4) 0.103(4) Uiso 0.50 1 d P . .
C63 C 0.4354(12) 0.0715(7) 0.2524(4) 0.110(4) Uiso 0.50 1 d P . .
C61 C 0.5917(17) 0.1055(9) 0.2366(6) 0.148(7) Uiso 0.50 1 d P . .
O14 O 0.5157(13) 0.1083(7) 0.2218(4) 0.170(5) Uiso 0.50 1 d P . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
C6 S1 C2 90.8(2) . .
C5 C6 S1 111.7(4) . .
C6 C5 C1 117.7(4) . .
C5 C1 C2 107.2(4) . .
C5 C1 B1 134.6(4) . .
C2 C1 B1 118.2(4) . .
C3 C2 C1 125.3(4) . .
C3 C2 S1 122.0(3) . .
C1 C2 S1 112.6(3) . .
C2 C3 C4 124.7(3) . .
C2 C3 S2 122.8(3) . .
C4 C3 S2 112.5(3) . .
C7 C4 C3 107.5(3) . .
C7 C4 B2 134.2(4) . .
C3 C4 B2 118.2(4) . .
C8 C7 C4 116.9(4) . .
C7 C8 S2 112.6(3) . .
C8 S2 C3 90.47(19) . .
N1A B1 C1 132.7(11) . .
N1A B1 N1B 22.0(4) . .
C1 B1 N1B 112.0(11) . .
N1A B1 B2 110.6(11) . .
C1 B1 B2 116.3(3) . .
N1B B1 B2 131.7(11) . .
N2 B2 C4 121.7(4) . .
N2 B2 B1 121.9(4) . .
C4 B2 B1 116.4(4) . .
C10A N1A C9A 111.4(12) . .
C10A N1A B1 124.8(14) . .
C9A N1A B1 111.5(12) . .
C12 N2 C11 112.1(4) . .
C12 N2 B2 124.3(4) . .
C11 N2 B2 119.0(4) . .
O5 K1 O6 61.95(8) . .
O5 K1 O1 91.86(9) . .
O6 K1 O1 131.01(8) . .
O5 K1 O4 140.59(8) . .
O6 K1 O4 99.06(7) . .
O1 K1 O4 123.35(8) . .
O5 K1 O2 112.19(9) . .
O6 K1 O2 91.02(8) . .
O1 K1 O2 59.72(8) . .
O4 K1 O2 101.67(8) . .
O5 K1 O3 99.95(8) . .
O6 K1 O3 122.40(8) . .
O1 K1 O3 101.35(8) . .
O4 K1 O3 59.39(7) . .
O2 K1 O3 142.22(8) . .
O5 K1 N3 60.95(9) . .
O6 K1 N3 121.87(9) . .
O1 K1 N3 60.77(9) . .
O4 K1 N3 118.25(8) . .
O2 K1 N3 119.67(9) . .
O3 K1 N3 59.86(8) . .
O5 K1 N4 120.87(9) . .
O6 K1 N4 59.86(8) . .
O1 K1 N4 118.79(8) . .
O4 K1 N4 60.32(7) . .
O2 K1 N4 60.24(8) . .
O3 K1 N4 118.94(8) . .
N3 K1 N4 178.17(9) . .
C13 N3 C19 111.4(3) . .
C13 N3 C25 111.4(3) . .
C19 N3 C25 109.0(3) . .
C13 N3 K1 106.4(2) . .
C19 N3 K1 110.2(2) . .
C25 N3 K1 108.3(2) . .
C30 N4 C24 110.7(3) . .
C30 N4 C18 110.7(3) . .
C24 N4 C18 109.3(3) . .
C30 N4 K1 107.8(2) . .
C24 N4 K1 108.5(2) . .
C18 N4 K1 109.8(2) . .
N3 C13 C14 115.9(3) . .
O1 C14 C13 109.3(3) . .
C14 O1 C15 111.5(3) . .
C14 O1 K1 120.4(2) . .
C15 O1 K1 114.3(2) . .
O1 C15 C16 110.2(4) . .
O2 C16 C15 110.6(4) . .
C16 O2 C17 111.5(3) . .
C16 O2 K1 116.0(2) . .
C17 O2 K1 115.0(2) . .
O2 C17 C18 109.2(3) . .
N4 C18 C17 113.4(3) . .
N3 C19 C20 114.3(3) . .
O3 C20 C19 109.2(3) . .
C20 O3 C21 110.7(3) . .
C20 O3 K1 118.0(2) . .
C21 O3 K1 114.75(18) . .
O3 C21 C22 110.0(3) . .
O4 C22 C21 109.7(3) . .
C22 O4 C23 109.9(3) . .
C22 O4 K1 117.62(19) . .
C23 O4 K1 119.97(19) . .
O4 C23 C24 109.1(3) . .
N4 C24 C23 114.3(3) . .
N3 C25 C26 113.1(3) . .
O5 C26 C25 108.9(3) . .
C26 O5 C27 110.8(3) . .
C26 O5 K1 118.9(2) . .
C27 O5 K1 116.1(2) . .
O5 C27 C28 110.3(3) . .
O6 C28 C27 110.3(3) . .
C28 O6 C29 110.7(3) . .
C28 O6 K1 111.3(2) . .
C29 O6 K1 120.7(2) . .
O6 C29 C30 108.7(3) . .
N4 C30 C29 113.5(3) . .
O7 K2 O8 61.09(7) . .
O7 K2 O11 95.81(8) . .
O8 K2 O11 136.79(8) . .
O7 K2 O10 139.18(8) . .
O8 K2 O10 98.19(8) . .
O11 K2 O10 119.72(8) . .
O7 K2 O9 96.84(7) . .
O8 K2 O9 118.12(7) . .
O11 K2 O9 99.42(8) . .
O10 K2 O9 60.33(7) . .
O7 K2 O12 117.56(7) . .
O8 K2 O12 96.81(8) . .
O11 K2 O12 60.01(8) . .
O10 K2 O12 98.50(7) . .
O9 K2 O12 140.23(8) . .
O7 K2 N5 60.45(7) . .
O8 K2 N5 120.58(7) . .
O11 K2 N5 59.49(8) . .
O10 K2 N5 119.29(8) . .
O9 K2 N5 60.51(7) . .
O12 K2 N5 118.62(8) . .
O7 K2 N6 120.21(8) . .
O8 K2 N6 60.16(8) . .
O11 K2 N6 119.84(8) . .
O10 K2 N6 60.57(8) . .
O9 K2 N6 119.53(8) . .
O12 K2 N6 60.79(9) . .
N5 K2 N6 179.22(9) . .
C37 N5 C43 110.0(3) . .
C37 N5 C31 110.3(3) . .
C43 N5 C31 110.1(3) . .
C37 N5 K2 109.2(2) . .
C43 N5 K2 109.4(2) . .
C31 N5 K2 107.79(18) . .
C36 N6 C48 110.2(3) . .
C36 N6 C42 109.5(3) . .
C48 N6 C42 109.5(3) . .
C36 N6 K2 109.7(2) . .
C48 N6 K2 108.4(2) . .
C42 N6 K2 109.5(2) . .
N5 C31 C32 114.0(3) . .
O7 C32 C31 109.4(3) . .
C32 O7 C33 110.4(2) . .
C32 O7 K2 121.65(18) . .
C33 O7 K2 116.36(18) . .
O7 C33 C34 110.5(3) . .
O8 C34 C33 110.5(3) . .
C35 O8 C34 109.7(2) . .
C35 O8 K2 120.0(2) . .
C34 O8 K2 115.76(18) . .
O8 C35 C36 109.9(3) . .
N6 C36 C35 113.5(3) . .
N5 C37 C38 114.3(3) . .
O9 C38 C37 110.5(3) . .
C39 O9 C38 110.4(3) . .
C39 O9 K2 112.04(19) . .
C38 O9 K2 117.3(2) . .
O9 C39 C40 109.8(3) . .
O10 C40 C39 109.6(3) . .
C41 O10 C40 110.3(3) . .
C41 O10 K2 118.80(19) . .
C40 O10 K2 116.7(2) . .
O10 C41 C42 109.7(3) . .
N6 C42 C41 113.4(3) . .
N5 C43 C44 114.0(3) . .
O11 C44 C43 109.4(3) . .
C44 O11 C45 111.4(3) . .
C44 O11 K2 122.7(2) . .
C45 O11 K2 117.6(2) . .
O11 C45 C46 108.7(3) . .
O12 C46 C45 111.0(3) . .
C47 O12 C46 111.0(3) . .
C47 O12 K2 114.9(2) . .
C46 O12 K2 111.3(2) . .
O12 C47 C48 109.2(3) . .
N6 C48 C47 114.6(3) . .
C49A O13A C52A 106.4(6) . .
O13A C49A C50A 110.4(6) . .
C49A C50A C51A 102.3(6) . .
C52A C51A C50A 102.9(6) . .
O13A C52A C51A 104.7(6) . .
C10B N1B C9B 108.1(12) . .
C10B N1B B1 111.1(10) . .
C9B N1B B1 129.5(13) . .
O13B C52B C51B 112.1(18) . .
C52B O13B C49B 100.7(18) . .
O13B C49B C50B 108.2(17) . .
C51B C50B C49B 99.8(17) . .
C50B C51B C52B 102.2(17) . .
C60 C60 C61 115.9(18) 2_655 2_655
C60 C60 O14 73.7(15) 2_655 2_655
C61 C60 O14 42.9(9) 2_655 2_655
C60 C60 O14 73.0(15) 2_655 .
C61 C60 O14 100.1(12) 2_655 .
O14 C60 O14 95.2(13) 2_655 .
C60 C60 C63 101.6(7) 2_655 .
C61 C60 C63 32.2(9) 2_655 .
O14 C60 C63 47.1(8) 2_655 .
O14 C60 C63 68.1(9) . .
O14 C62 C63 62.8(14) . 2_655
O14 C62 C63 94.2(15) . .
C63 C62 C63 71.6(12) 2_655 .
O14 C62 C61 32.8(13) . .
C63 C62 C61 33.7(8) 2_655 .
C63 C62 C61 92.7(12) . .
C61 C63 O14 51.3(15) 2_655 2_655
C61 C63 C62 89.1(19) 2_655 2_655
O14 C63 C62 41.1(9) 2_655 2_655
C61 C63 C62 125(2) 2_655 .
O14 C63 C62 114.0(14) 2_655 .
C62 C63 C62 108.4(12) 2_655 .
C61 C63 C63 118.2(19) 2_655 2_655
O14 C63 C63 72.8(12) 2_655 2_655
C62 C63 C63 54.9(10) 2_655 2_655
C62 C63 C63 53.5(9) . 2_655
C61 C63 C60 52.5(15) 2_655 .
O14 C63 C60 52.3(9) 2_655 .
C62 C63 C60 86.1(10) 2_655 .
C62 C63 C60 76.5(10) . .
C63 C63 C60 74.3(6) 2_655 .
C63 C61 O14 83(2) 2_655 .
C63 C61 C60 95(2) 2_655 2_655
O14 C61 C60 69.0(16) . 2_655
C63 C61 C62 57.2(16) 2_655 .
O14 C61 C62 30.6(12) . .
C60 C61 C62 89.3(13) 2_655 .
C62 O14 C61 117(2) . .
C62 O14 C63 76.1(15) . 2_655
C61 O14 C63 45.7(14) . 2_655
C62 O14 C60 133.1(18) . 2_655
C61 O14 C60 68.1(15) . 2_655
C63 O14 C60 80.6(12) 2_655 2_655
C62 O14 C60 112.9(17) . .
C61 O14 C60 101.0(19) . .
C63 O14 C60 99.6(13) 2_655 .
C60 O14 C60 33.4(9) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C6 1.732(5) .
S1 C2 1.763(4) .
C6 C5 1.358(7) .
C5 C1 1.422(6) .
C1 C2 1.454(5) .
C1 B1 1.524(7) .
C2 C3 1.366(5) .
C3 C4 1.455(5) .
C3 S2 1.769(3) .
C4 C7 1.433(6) .
C4 B2 1.531(6) .
C7 C8 1.351(6) .
C8 S2 1.737(5) .
B1 N1A 1.515(16) .
B1 N1B 1.525(17) .
B1 B2 1.671(8) .
B2 N2 1.501(6) .
N1A C10A 1.421(19) .
N1A C9A 1.456(16) .
N2 C12 1.428(7) .
N2 C11 1.442(5) .
K1 O5 2.727(3) .
K1 O6 2.792(3) .
K1 O1 2.795(3) .
K1 O4 2.798(3) .
K1 O2 2.843(3) .
K1 O3 2.869(2) .
K1 N3 2.996(3) .
K1 N4 3.010(3) .
N3 C13 1.458(6) .
N3 C19 1.469(5) .
N3 C25 1.489(5) .
N4 C30 1.456(5) .
N4 C24 1.466(5) .
N4 C18 1.480(4) .
C13 C14 1.495(6) .
C14 O1 1.412(5) .
O1 C15 1.434(5) .
C15 C16 1.457(6) .
C16 O2 1.411(5) .
O2 C17 1.424(5) .
C17 C18 1.488(5) .
C19 C20 1.504(6) .
C20 O3 1.415(4) .
O3 C21 1.419(4) .
C21 C22 1.491(5) .
C22 O4 1.424(4) .
O4 C23 1.427(4) .
C23 C24 1.504(5) .
C25 C26 1.513(7) .
C26 O5 1.399(5) .
O5 C27 1.456(5) .
C27 C28 1.475(6) .
C28 O6 1.418(5) .
O6 C29 1.418(5) .
C29 C30 1.499(6) .
K2 O7 2.758(2) .
K2 O8 2.766(2) .
K2 O11 2.802(3) .
K2 O10 2.803(2) .
K2 O9 2.863(2) .
K2 O12 2.874(3) .
K2 N5 2.998(3) .
K2 N6 3.002(3) .
N5 C37 1.467(4) .
N5 C43 1.468(5) .
N5 C31 1.474(4) .
N6 C36 1.462(5) .
N6 C48 1.469(5) .
N6 C42 1.481(5) .
C31 C32 1.503(5) .
C32 O7 1.409(4) .
O7 C33 1.430(4) .
C33 C34 1.482(5) .
C34 O8 1.436(4) .
O8 C35 1.428(4) .
C35 C36 1.495(5) .
C37 C38 1.495(5) .
C38 O9 1.429(4) .
O9 C39 1.429(4) .
C39 C40 1.494(5) .
C40 O10 1.433(4) .
O10 C41 1.423(4) .
C41 C42 1.512(5) .
C43 C44 1.506(5) .
C44 O11 1.414(5) .
O11 C45 1.423(4) .
C45 C46 1.485(6) .
C46 O12 1.428(5) .
O12 C47 1.416(5) .
C47 C48 1.500(6) .
O13A C49A 1.397(8) .
O13A C52A 1.417(7) .
C49A C50A 1.500(8) .
C50A C51A 1.535(8) .
C51A C52A 1.515(8) .
N1B C10B 1.458(19) .
N1B C9B 1.476(16) .
C52B O13B 1.423(10) .
C52B C51B 1.526(10) .
O13B C49B 1.423(10) .
C49B C50B 1.526(10) .
C50B C51B 1.519(10) .
C60 C60 0.88(2) 2_655
C60 C61 1.52(2) 2_655
C60 O14 1.53(2) 2_655
C60 O14 1.535(19) .
C60 C63 1.91(2) .
C62 O14 1.047(18) .
C62 C63 1.55(2) 2_655
C62 C63 1.57(2) .
C62 C61 1.84(3) .
C63 C61 1.02(2) 2_655
C63 O14 1.42(2) 2_655
C63 C62 1.55(2) 2_655
C63 C63 1.83(3) 2_655
C61 C63 1.02(2) 2_655
C61 O14 1.11(2) .
C61 C60 1.52(2) 2_655
O14 C63 1.42(2) 2_655
O14 C60 1.53(2) 2_655
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C2 S1 C6 C5 1.4(3) . .
S1 C6 C5 C1 -0.5(5) . .
C6 C5 C1 C2 -1.0(5) . .
C6 C5 C1 B1 178.6(4) . .
C5 C1 C2 C3 178.4(3) . .
B1 C1 C2 C3 -1.3(5) . .
C5 C1 C2 S1 2.0(4) . .
B1 C1 C2 S1 -177.7(3) . .
C6 S1 C2 C3 -178.5(3) . .
C6 S1 C2 C1 -1.9(3) . .
C1 C2 C3 C4 6.8(5) . .
S1 C2 C3 C4 -177.0(3) . .
C1 C2 C3 S2 -175.6(3) . .
S1 C2 C3 S2 0.6(4) . .
C2 C3 C4 C7 174.8(3) . .
S2 C3 C4 C7 -3.0(4) . .
C2 C3 C4 B2 -2.7(5) . .
S2 C3 C4 B2 179.5(3) . .
C3 C4 C7 C8 2.6(5) . .
B2 C4 C7 C8 179.5(4) . .
C4 C7 C8 S2 -0.9(5) . .
C7 C8 S2 C3 -0.8(3) . .
C2 C3 S2 C8 -175.6(3) . .
C4 C3 S2 C8 2.3(3) . .
C5 C1 B1 N1A -14.2(12) . .
C2 C1 B1 N1A 165.3(10) . .
C5 C1 B1 N1B -5.2(8) . .
C2 C1 B1 N1B 174.4(7) . .
C5 C1 B1 B2 173.5(4) . .
C2 C1 B1 B2 -6.9(5) . .
C7 C4 B2 N2 -1.1(6) . .
C3 C4 B2 N2 175.6(3) . .
C7 C4 B2 B1 177.7(4) . .
C3 C4 B2 B1 -5.6(5) . .
N1A B1 B2 N2 15.0(8) . .
C1 B1 B2 N2 -171.1(3) . .
N1B B1 B2 N2 7.3(10) . .
N1A B1 B2 C4 -163.8(8) . .
C1 B1 B2 C4 10.1(5) . .
N1B B1 B2 C4 -171.5(9) . .
C1 B1 N1A C10A -135.2(11) . .
N1B B1 N1A C10A -158(4) . .
B2 B1 N1A C10A 37.4(16) . .
C1 B1 N1A C9A 3.6(16) . .
N1B B1 N1A C9A -19(2) . .
B2 B1 N1A C9A 176.2(10) . .
C4 B2 N2 C12 12.4(6) . .
B1 B2 N2 C12 -166.3(4) . .
C4 B2 N2 C11 -141.5(4) . .
B1 B2 N2 C11 39.8(6) . .
O5 K1 N3 C13 129.5(3) . .
O6 K1 N3 C13 141.3(2) . .
O1 K1 N3 C13 18.8(2) . .
O4 K1 N3 C13 -95.7(2) . .
O2 K1 N3 C13 29.1(3) . .
O3 K1 N3 C13 -107.0(2) . .
N4 K1 N3 C13 -58(3) . .
O5 K1 N3 C19 -109.5(3) . .
O6 K1 N3 C19 -97.7(3) . .
O1 K1 N3 C19 139.8(3) . .
O4 K1 N3 C19 25.3(3) . .
O2 K1 N3 C19 150.0(3) . .
O3 K1 N3 C19 13.9(3) . .
N4 K1 N3 C19 63(3) . .
O5 K1 N3 C25 9.6(2) . .
O6 K1 N3 C25 21.4(3) . .
O1 K1 N3 C25 -101.1(3) . .
O4 K1 N3 C25 144.4(2) . .
O2 K1 N3 C25 -90.8(3) . .
O3 K1 N3 C25 133.0(3) . .
N4 K1 N3 C25 -178(86) . .
O5 K1 N4 C30 29.8(2) . .
O6 K1 N4 C30 18.5(2) . .
O1 K1 N4 C30 141.6(2) . .
O4 K1 N4 C30 -104.3(2) . .
O2 K1 N4 C30 129.3(2) . .
O3 K1 N4 C30 -94.3(2) . .
N3 K1 N4 C30 -143(3) . .
O5 K1 N4 C24 149.7(2) . .
O6 K1 N4 C24 138.4(2) . .
O1 K1 N4 C24 -98.4(2) . .
O4 K1 N4 C24 15.7(2) . .
O2 K1 N4 C24 -110.8(2) . .
O3 K1 N4 C24 25.6(2) . .
N3 K1 N4 C24 -23(3) . .
O5 K1 N4 C18 -90.9(2) . .
O6 K1 N4 C18 -102.3(2) . .
O1 K1 N4 C18 20.9(3) . .
O4 K1 N4 C18 135.0(2) . .
O2 K1 N4 C18 8.6(2) . .
O3 K1 N4 C18 145.0(2) . .
N3 K1 N4 C18 96(3) . .
C19 N3 C13 C14 -169.7(3) . .
C25 N3 C13 C14 68.3(4) . .
K1 N3 C13 C14 -49.6(4) . .
N3 C13 C14 O1 62.1(5) . .
C13 C14 O1 C15 -177.4(4) . .
C13 C14 O1 K1 -39.4(4) . .
O5 K1 O1 C14 -43.7(3) . .
O6 K1 O1 C14 -97.2(3) . .
O4 K1 O1 C14 117.5(3) . .
O2 K1 O1 C14 -158.4(3) . .
O3 K1 O1 C14 56.8(3) . .
N3 K1 O1 C14 11.2(3) . .
N4 K1 O1 C14 -170.8(3) . .
O5 K1 O1 C15 93.3(3) . .
O6 K1 O1 C15 39.9(3) . .
O4 K1 O1 C15 -105.5(3) . .
O2 K1 O1 C15 -21.4(3) . .
O3 K1 O1 C15 -166.1(3) . .
N3 K1 O1 C15 148.2(3) . .
N4 K1 O1 C15 -33.8(3) . .
C14 O1 C15 C16 -167.2(4) . .
K1 O1 C15 C16 52.0(5) . .
O1 C15 C16 O2 -61.9(5) . .
C15 C16 O2 C17 175.0(4) . .
C15 C16 O2 K1 40.8(5) . .
O5 K1 O2 C16 -89.1(3) . .
O6 K1 O2 C16 -149.1(3) . .
O1 K1 O2 C16 -10.5(3) . .
O4 K1 O2 C16 111.5(3) . .
O3 K1 O2 C16 57.1(3) . .
N3 K1 O2 C16 -20.9(3) . .
N4 K1 O2 C16 157.0(3) . .
O5 K1 O2 C17 138.2(2) . .
O6 K1 O2 C17 78.3(3) . .
O1 K1 O2 C17 -143.2(3) . .
O4 K1 O2 C17 -21.2(3) . .
O3 K1 O2 C17 -75.6(3) . .
N3 K1 O2 C17 -153.5(2) . .
N4 K1 O2 C17 24.3(2) . .
C16 O2 C17 C18 169.4(3) . .
K1 O2 C17 C18 -55.9(3) . .
C30 N4 C18 C17 -159.3(3) . .
C24 N4 C18 C17 78.5(4) . .
K1 N4 C18 C17 -40.4(4) . .
O2 C17 C18 N4 66.1(4) . .
C13 N3 C19 C20 73.1(5) . .
C25 N3 C19 C20 -163.5(4) . .
K1 N3 C19 C20 -44.8(4) . .
N3 C19 C20 O3 62.9(5) . .
C19 C20 O3 C21 177.6(3) . .
C19 C20 O3 K1 -47.3(4) . .
O5 K1 O3 C20 65.8(3) . .
O6 K1 O3 C20 128.8(3) . .
O1 K1 O3 C20 -28.2(3) . .
O4 K1 O3 C20 -150.4(3) . .
O2 K1 O3 C20 -82.7(3) . .
N3 K1 O3 C20 18.0(2) . .
N4 K1 O3 C20 -160.4(2) . .
O5 K1 O3 C21 -160.9(2) . .
O6 K1 O3 C21 -97.9(2) . .
O1 K1 O3 C21 105.2(2) . .
O4 K1 O3 C21 -17.0(2) . .
O2 K1 O3 C21 50.7(3) . .
N3 K1 O3 C21 151.4(2) . .
N4 K1 O3 C21 -27.0(2) . .
C20 O3 C21 C22 -176.6(3) . .
K1 O3 C21 C22 46.7(3) . .
O3 C21 C22 O4 -61.2(4) . .
C21 C22 O4 C23 -172.0(3) . .
C21 C22 O4 K1 45.8(3) . .
O5 K1 O4 C22 50.3(3) . .
O6 K1 O4 C22 106.5(2) . .
O1 K1 O4 C22 -99.3(2) . .
O2 K1 O4 C22 -160.5(2) . .
O3 K1 O4 C22 -15.9(2) . .
N3 K1 O4 C22 -27.3(2) . .
N4 K1 O4 C22 154.0(2) . .
O5 K1 O4 C23 -88.0(3) . .
O6 K1 O4 C23 -31.7(2) . .
O1 K1 O4 C23 122.5(2) . .
O2 K1 O4 C23 61.2(2) . .
O3 K1 O4 C23 -154.2(2) . .
N3 K1 O4 C23 -165.6(2) . .
N4 K1 O4 C23 15.7(2) . .
C22 O4 C23 C24 174.1(3) . .
K1 O4 C23 C24 -44.7(3) . .
C30 N4 C24 C23 72.0(4) . .
C18 N4 C24 C23 -165.8(3) . .
K1 N4 C24 C23 -46.1(3) . .
O4 C23 C24 N4 62.1(4) . .
C13 N3 C25 C26 -156.4(3) . .
C19 N3 C25 C26 80.2(4) . .
K1 N3 C25 C26 -39.7(4) . .
N3 C25 C26 O5 62.9(4) . .
C25 C26 O5 C27 167.7(3) . .
C25 C26 O5 K1 -53.9(4) . .
O6 K1 O5 C26 -145.0(3) . .
O1 K1 O5 C26 78.4(3) . .
O4 K1 O5 C26 -76.6(3) . .
O2 K1 O5 C26 136.2(3) . .
O3 K1 O5 C26 -23.5(3) . .
N3 K1 O5 C26 23.6(3) . .
N4 K1 O5 C26 -156.1(3) . .
O6 K1 O5 C27 -8.8(2) . .
O1 K1 O5 C27 -145.4(3) . .
O4 K1 O5 C27 59.6(3) . .
O2 K1 O5 C27 -87.5(3) . .
O3 K1 O5 C27 112.7(2) . .
N3 K1 O5 C27 159.8(3) . .
N4 K1 O5 C27 -19.9(3) . .
C26 O5 C27 C28 178.6(3) . .
K1 O5 C27 C28 39.0(4) . .
O5 C27 C28 O6 -62.6(4) . .
C27 C28 O6 C29 -169.4(3) . .
C27 C28 O6 K1 53.4(4) . .
O5 K1 O6 C28 -23.1(2) . .
O1 K1 O6 C28 42.4(3) . .
O4 K1 O6 C28 -166.4(2) . .
O2 K1 O6 C28 91.6(3) . .
O3 K1 O6 C28 -107.0(2) . .
N3 K1 O6 C28 -34.8(3) . .
N4 K1 O6 C28 145.9(3) . .
O5 K1 O6 C29 -155.4(3) . .
O1 K1 O6 C29 -89.9(3) . .
O4 K1 O6 C29 61.3(3) . .
O2 K1 O6 C29 -40.7(3) . .
O3 K1 O6 C29 120.7(3) . .
N3 K1 O6 C29 -167.1(2) . .
N4 K1 O6 C29 13.6(2) . .
C28 O6 C29 C30 -175.8(3) . .
K1 O6 C29 C30 -43.3(4) . .
C24 N4 C30 C29 -168.1(3) . .
C18 N4 C30 C29 70.6(4) . .
K1 N4 C30 C29 -49.5(4) . .
O6 C29 C30 N4 63.5(4) . .
O7 K2 N5 C37 102.7(2) . .
O8 K2 N5 C37 91.3(2) . .
O11 K2 N5 C37 -139.3(2) . .
O10 K2 N5 C37 -30.1(2) . .
O9 K2 N5 C37 -15.87(19) . .
O12 K2 N5 C37 -150.08(19) . .
N6 K2 N5 C37 -109(6) . .
O7 K2 N5 C43 -136.9(2) . .
O8 K2 N5 C43 -148.3(2) . .
O11 K2 N5 C43 -18.9(2) . .
O10 K2 N5 C43 90.3(2) . .
O9 K2 N5 C43 104.6(2) . .
O12 K2 N5 C43 -29.6(2) . .
N6 K2 N5 C43 11(7) . .
O7 K2 N5 C31 -17.1(2) . .
O8 K2 N5 C31 -28.5(2) . .
O11 K2 N5 C31 100.9(2) . .
O10 K2 N5 C31 -149.9(2) . .
O9 K2 N5 C31 -135.7(2) . .
O12 K2 N5 C31 90.1(2) . .
N6 K2 N5 C31 131(6) . .
O7 K2 N6 C36 -25.7(3) . .
O8 K2 N6 C36 -13.9(2) . .
O11 K2 N6 C36 -143.6(2) . .
O10 K2 N6 C36 107.0(2) . .
O9 K2 N6 C36 93.6(2) . .
O12 K2 N6 C36 -132.4(2) . .
N5 K2 N6 C36 -174(85) . .
O7 K2 N6 C48 94.7(2) . .
O8 K2 N6 C48 106.5(2) . .
O11 K2 N6 C48 -23.3(3) . .
O10 K2 N6 C48 -132.7(3) . .
O9 K2 N6 C48 -146.1(2) . .
O12 K2 N6 C48 -12.0(2) . .
N5 K2 N6 C48 -53(7) . .
O7 K2 N6 C42 -145.9(2) . .
O8 K2 N6 C42 -134.1(3) . .
O11 K2 N6 C42 96.2(3) . .
O10 K2 N6 C42 -13.3(2) . .
O9 K2 N6 C42 -26.7(3) . .
O12 K2 N6 C42 107.4(3) . .
N5 K2 N6 C42 66(7) . .
C37 N5 C31 C32 -72.5(4) . .
C43 N5 C31 C32 165.9(3) . .
K2 N5 C31 C32 46.6(3) . .
N5 C31 C32 O7 -60.6(4) . .
C31 C32 O7 C33 -175.8(3) . .
C31 C32 O7 K2 42.3(4) . .
O8 K2 O7 C32 155.1(3) . .
O11 K2 O7 C32 -63.6(2) . .
O10 K2 O7 C32 88.1(3) . .
O9 K2 O7 C32 36.7(2) . .
O12 K2 O7 C32 -122.7(2) . .
N5 K2 O7 C32 -13.7(2) . .
N6 K2 O7 C32 166.8(2) . .
O8 K2 O7 C33 15.39(19) . .
O11 K2 O7 C33 156.7(2) . .
O10 K2 O7 C33 -51.6(2) . .
O9 K2 O7 C33 -103.0(2) . .
O12 K2 O7 C33 97.6(2) . .
N5 K2 O7 C33 -153.4(2) . .
N6 K2 O7 C33 27.1(2) . .
C32 O7 C33 C34 171.9(3) . .
K2 O7 C33 C34 -44.1(3) . .
O7 C33 C34 O8 58.3(4) . .
C33 C34 O8 C35 176.0(3) . .
C33 C34 O8 K2 -44.3(3) . .
O7 K2 O8 C35 151.0(3) . .
O11 K2 O8 C35 85.7(3) . .
O10 K2 O8 C35 -66.5(2) . .
O9 K2 O8 C35 -127.1(2) . .
O12 K2 O8 C35 33.2(2) . .
N5 K2 O8 C35 162.3(2) . .
N6 K2 O8 C35 -17.4(2) . .
O7 K2 O8 C34 15.7(2) . .
O11 K2 O8 C34 -49.6(2) . .
O10 K2 O8 C34 158.2(2) . .
O9 K2 O8 C34 97.6(2) . .
O12 K2 O8 C34 -102.1(2) . .
N5 K2 O8 C34 27.0(2) . .
N6 K2 O8 C34 -152.7(2) . .
C34 O8 C35 C36 -175.7(3) . .
K2 O8 C35 C36 46.6(4) . .
C48 N6 C36 C35 -75.9(4) . .
C42 N6 C36 C35 163.5(3) . .
K2 N6 C36 C35 43.3(4) . .
O8 C35 C36 N6 -60.6(4) . .
C43 N5 C37 C38 -73.4(4) . .
C31 N5 C37 C38 164.9(3) . .
K2 N5 C37 C38 46.7(3) . .
N5 C37 C38 O9 -63.4(4) . .
C37 C38 O9 C39 174.7(3) . .
C37 C38 O9 K2 44.7(4) . .
O7 K2 O9 C39 165.3(2) . .
O8 K2 O9 C39 104.6(2) . .
O11 K2 O9 C39 -97.6(2) . .
O10 K2 O9 C39 21.4(2) . .
O12 K2 O9 C39 -43.9(2) . .
N5 K2 O9 C39 -144.3(2) . .
N6 K2 O9 C39 34.8(2) . .
O7 K2 O9 C38 -65.4(2) . .
O8 K2 O9 C38 -126.2(2) . .
O11 K2 O9 C38 31.6(2) . .
O10 K2 O9 C38 150.6(2) . .
O12 K2 O9 C38 85.3(2) . .
N5 K2 O9 C38 -15.1(2) . .
N6 K2 O9 C38 164.0(2) . .
C38 O9 C39 C40 174.9(3) . .
K2 O9 C39 C40 -52.4(3) . .
O9 C39 C40 O10 64.5(4) . .
C39 C40 O10 C41 177.4(3) . .
C39 C40 O10 K2 -43.1(3) . .
O7 K2 O10 C41 84.8(3) . .
O8 K2 O10 C41 30.3(3) . .
O11 K2 O10 C41 -128.2(2) . .
O9 K2 O10 C41 148.0(3) . .
O12 K2 O10 C41 -67.9(3) . .
N5 K2 O10 C41 162.3(2) . .
N6 K2 O10 C41 -18.6(2) . .
O7 K2 O10 C40 -51.2(3) . .
O8 K2 O10 C40 -105.7(2) . .
O11 K2 O10 C40 95.9(2) . .
O9 K2 O10 C40 12.1(2) . .
O12 K2 O10 C40 156.1(2) . .
N5 K2 O10 C40 26.4(2) . .
N6 K2 O10 C40 -154.5(2) . .
C40 O10 C41 C42 -173.3(3) . .
K2 O10 C41 C42 48.1(4) . .
C36 N6 C42 C41 -77.1(4) . .
C48 N6 C42 C41 161.9(3) . .
K2 N6 C42 C41 43.2(4) . .
O10 C41 C42 N6 -62.1(4) . .
C37 N5 C43 C44 167.6(3) . .
C31 N5 C43 C44 -70.6(4) . .
K2 N5 C43 C44 47.7(3) . .
N5 C43 C44 O11 -58.2(4) . .
C43 C44 O11 C45 -174.1(3) . .
C43 C44 O11 K2 38.5(4) . .
O7 K2 O11 C44 39.6(3) . .
O8 K2 O11 C44 92.7(3) . .
O10 K2 O11 C44 -119.4(3) . .
O9 K2 O11 C44 -58.3(3) . .
O12 K2 O11 C44 158.2(3) . .
N5 K2 O11 C44 -10.9(3) . .
N6 K2 O11 C44 169.5(3) . .
O7 K2 O11 C45 -105.9(3) . .
O8 K2 O11 C45 -52.8(3) . .
O10 K2 O11 C45 95.1(3) . .
O9 K2 O11 C45 156.2(3) . .
O12 K2 O11 C45 12.7(2) . .
N5 K2 O11 C45 -156.4(3) . .
N6 K2 O11 C45 24.0(3) . .
C44 O11 C45 C46 167.5(3) . .
K2 O11 C45 C46 -43.3(4) . .
O11 C45 C46 O12 64.5(4) . .
C45 C46 O12 C47 178.4(3) . .
C45 C46 O12 K2 -52.3(4) . .
O7 K2 O12 C47 -131.9(3) . .
O8 K2 O12 C47 -71.0(3) . .
O11 K2 O12 C47 147.8(3) . .
O10 K2 O12 C47 28.3(3) . .
O9 K2 O12 C47 81.3(3) . .
N5 K2 O12 C47 158.5(3) . .
N6 K2 O12 C47 -20.9(3) . .
O7 K2 O12 C46 100.8(2) . .
O8 K2 O12 C46 161.7(2) . .
O11 K2 O12 C46 20.6(2) . .
O10 K2 O12 C46 -98.9(2) . .
O9 K2 O12 C46 -46.0(3) . .
N5 K2 O12 C46 31.2(3) . .
N6 K2 O12 C46 -148.2(3) . .
C46 O12 C47 C48 179.2(3) . .
K2 O12 C47 C48 51.8(4) . .
C36 N6 C48 C47 164.6(3) . .
C42 N6 C48 C47 -74.8(4) . .
K2 N6 C48 C47 44.6(4) . .
O12 C47 C48 N6 -67.6(4) . .
C52A O13A C49A C50A -22.8(11) . .
O13A C49A C50A C51A 0.3(10) . .
C49A C50A C51A C52A 20.4(8) . .
C49A O13A C52A C51A 35.9(10) . .
C50A C51A C52A O13A -34.7(8) . .
N1A B1 N1B C10B 29(2) . .
C1 B1 N1B C10B -133.4(9) . .
B2 B1 N1B C10B 48.1(14) . .
N1A B1 N1B C9B 167(4) . .
C1 B1 N1B C9B 5.1(17) . .
B2 B1 N1B C9B -173.3(13) . .
C51B C52B O13B C49B 23(3) . .
C52B O13B C49B C50B -40(3) . .
O13B C49B C50B C51B 41(2) . .
C49B C50B C51B C52B -24(3) . .
O13B C52B C51B C50B 2(3) . .
O14 C62 C63 C61 42(3) . 2_655
C63 C62 C63 C61 101(3) 2_655 2_655
C61 C62 C63 C61 75(3) . 2_655
O14 C62 C63 O14 -16(2) . 2_655
C63 C62 C63 O14 43(2) 2_655 2_655
C61 C62 C63 O14 16(2) . 2_655
O14 C62 C63 C62 -60(2) . 2_655
C63 C62 C63 C62 -0.8(19) 2_655 2_655
C61 C62 C63 C62 -27(2) . 2_655
O14 C62 C63 C63 -59.5(13) . 2_655
C61 C62 C63 C63 -26.7(8) . 2_655
O14 C62 C63 C60 20.9(14) . .
C63 C62 C63 C60 80.4(9) 2_655 .
C61 C62 C63 C60 53.6(11) . .
C60 C60 C63 C61 121(3) 2_655 2_655
O14 C60 C63 C61 66.3(19) 2_655 2_655
O14 C60 C63 C61 -173(2) . 2_655
C60 C60 C63 O14 54(2) 2_655 2_655
C61 C60 C63 O14 -66.3(19) 2_655 2_655
O14 C60 C63 O14 120.4(11) . 2_655
C60 C60 C63 C62 29(2) 2_655 2_655
C61 C60 C63 C62 -92(2) 2_655 2_655
O14 C60 C63 C62 -25.6(11) 2_655 2_655
O14 C60 C63 C62 94.8(11) . 2_655
C60 C60 C63 C62 -81(2) 2_655 .
C61 C60 C63 C62 158(2) 2_655 .
O14 C60 C63 C62 -135.6(15) 2_655 .
O14 C60 C63 C62 -15.1(11) . .
C60 C60 C63 C63 -26(2) 2_655 2_655
C61 C60 C63 C63 -146(3) 2_655 2_655
O14 C60 C63 C63 -80.2(14) 2_655 2_655
O14 C60 C63 C63 40.3(10) . 2_655
O14 C62 C61 C63 144(3) . 2_655
C63 C62 C61 C63 50.2(17) . 2_655
C63 C62 C61 O14 -144(3) 2_655 .
C63 C62 C61 O14 -94(3) . .
O14 C62 C61 C60 47(2) . 2_655
C63 C62 C61 C60 -97(2) 2_655 2_655
C63 C62 C61 C60 -46.5(16) . 2_655
C63 C62 O14 C61 22(2) 2_655 .
C63 C62 O14 C61 89(2) . .
C63 C62 O14 C63 66.9(13) . 2_655
C61 C62 O14 C63 -22(2) . 2_655
C63 C62 O14 C60 -62(2) 2_655 2_655
C63 C62 O14 C60 4(3) . 2_655
C61 C62 O14 C60 -84(3) . 2_655
C63 C62 O14 C60 -94.7(16) 2_655 .
C63 C62 O14 C60 -27.8(19) . .
C61 C62 O14 C60 -116(3) . .
C63 C61 O14 C62 -30(3) 2_655 .
C60 C61 O14 C62 -128(2) 2_655 .
C60 C61 O14 C63 -98.4(17) 2_655 2_655
C62 C61 O14 C63 30(3) . 2_655
C63 C61 O14 C60 98.4(17) 2_655 2_655
C62 C61 O14 C60 128(2) . 2_655
C63 C61 O14 C60 92.8(19) 2_655 .
C60 C61 O14 C60 -5.7(12) 2_655 .
C62 C61 O14 C60 123(3) . .
C60 C60 O14 C62 135(2) 2_655 .
C61 C60 O14 C62 20.8(19) 2_655 .
O14 C60 O14 C62 63.8(15) 2_655 .
C63 C60 O14 C62 24.5(17) . .
C60 C60 O14 C61 10(2) 2_655 .
C61 C60 O14 C61 -105(2) 2_655 .
O14 C60 O14 C61 -62(2) 2_655 .
C63 C60 O14 C61 -101(2) . .
C60 C60 O14 C63 56.1(16) 2_655 2_655
C61 C60 O14 C63 -58.1(14) 2_655 2_655
O14 C60 O14 C63 -15.1(13) 2_655 2_655
C63 C60 O14 C63 -54.4(15) . 2_655
C61 C60 O14 C60 -114.1(18) 2_655 2_655
O14 C60 O14 C60 -71.2(14) 2_655 2_655
C63 C60 O14 C60 -110.5(14) . 2_655
