# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1054462'
_audit_update_record             
;
2015-03-16 deposited with the CCDC.
2015-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H72 K4 N12 O14 S4'
_chemical_formula_sum            'C84 H72 K4 N12 O14 S4'
_chemical_formula_weight         1758.17

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.873(4)
_cell_length_b                   31.050(8)
_cell_length_c                   17.737(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.749(5)
_cell_angle_gamma                90
_cell_volume                     8190(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    853
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_F_000             3648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.392
_shelx_estimated_absorpt_T_min   0.951
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55854
_diffrn_reflns_av_unetI/netI     0.1624
_diffrn_reflns_av_R_equivalents  0.1369
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         0.656
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17806
_reflns_number_gt                9401
_reflns_threshold_expression     I>2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1043P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17806
_refine_ls_number_parameters     1068
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1584
_refine_ls_R_factor_gt           0.0765
_refine_ls_wR_factor_ref         0.2236
_refine_ls_wR_factor_gt          0.1771
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K3 K 0.13141(9) 0.26662(4) -0.30130(7) 0.0194(3) Uani 1 1 d . . . . .
K2 K -0.36626(9) 0.26572(4) 0.06192(8) 0.0200(3) Uani 1 1 d . . . . .
K1 K -0.13781(10) 0.27946(5) 0.12670(8) 0.0249(3) Uani 1 1 d . . . . .
K4 K 0.36430(10) 0.28096(5) -0.35666(8) 0.0264(3) Uani 1 1 d . . . . .
S1B S 0.02466(10) 0.17493(5) -0.24324(8) 0.0149(3) Uani 1 1 d . . . . .
S1A S -0.47695(10) 0.17536(5) 0.00696(8) 0.0153(3) Uani 1 1 d . . . . .
S1C S -0.05649(10) 0.17439(5) -0.75966(8) 0.0148(3) Uani 1 1 d . . . . .
S1 S -0.55431(10) 0.17479(4) 0.52290(8) 0.0141(3) Uani 1 1 d . . . . .
O1B O -0.2456(3) 0.33169(13) 0.0307(2) 0.0205(9) Uani 1 1 d . . . . .
O1A O -0.7534(3) 0.33217(13) -0.2649(2) 0.0218(10) Uani 1 1 d . . . . .
O1W O 0.2366(3) 0.22033(13) -0.3997(2) 0.0205(9) Uani 1 1 d . . . . .
H1WA H 0.2708 0.2066 -0.4294 0.025 Uiso 1 1 d R U . . .
H1WB H 0.2275 0.2469 -0.4082 0.025 Uiso 1 1 d R U . . .
O1 O -0.2915(3) 0.31005(13) 0.1968(2) 0.0239(10) Uani 1 1 d . . . . .
O1C O 0.2063(3) 0.31036(14) -0.4289(2) 0.0259(10) Uani 1 1 d . . . . .
O2B O 0.0183(3) 0.19843(12) -0.3145(2) 0.0166(9) Uani 1 1 d . . . . .
O2A O -0.3946(3) 0.18584(13) -0.0336(2) 0.0199(9) Uani 1 1 d . . . . .
O2W O -0.2681(3) 0.21898(14) 0.1647(2) 0.0231(10) Uani 1 1 d . . . . .
H2WA H -0.2324 0.2060 0.1949 0.028 Uiso 1 1 d R U . . .
H2WB H -0.2751 0.2456 0.1739 0.028 Uiso 1 1 d R U . . .
O2 O -0.6499(3) 0.17511(13) 0.5015(2) 0.0183(9) Uani 1 1 d . . . . .
O2C O -0.1496(3) 0.17614(13) -0.7344(2) 0.0171(9) Uani 1 1 d . . . . .
O3B O 0.1093(3) 0.18311(13) -0.2019(2) 0.0195(9) Uani 1 1 d . . . . .
O3A O -0.4837(3) 0.19820(12) 0.0781(2) 0.0172(9) Uani 1 1 d . . . . .
O3 O -0.5316(3) 0.20117(12) 0.5887(2) 0.0182(9) Uani 1 1 d . . . . .
O3C O -0.0395(3) 0.20089(12) -0.8254(2) 0.0179(9) Uani 1 1 d . . . . .
N1B N -0.2116(4) 0.30376(15) -0.0847(3) 0.0191(11) Uani 1 1 d . . . . .
N1A N -0.7216(3) 0.30445(15) -0.1473(3) 0.0171(11) Uani 1 1 d . . . . .
N1 N -0.3502(4) 0.29741(15) 0.3128(3) 0.0194(11) Uani 1 1 d . . . . .
N1C N 0.1508(3) 0.29919(15) -0.5479(3) 0.0181(11) Uani 1 1 d . . . . .
N2B N -0.1906(3) 0.26371(16) -0.0535(3) 0.0203(11) Uani 1 1 d . . . . .
N2A N -0.6996(3) 0.26471(15) -0.1800(3) 0.0172(11) Uani 1 1 d . . . . .
N2 N -0.3733(3) 0.25584(15) 0.2926(3) 0.0167(11) Uani 1 1 d . . . . .
N2C N 0.1278(3) 0.25708(15) -0.5286(3) 0.0169(11) Uani 1 1 d . . . . .
N3B N -0.0604(3) 0.18427(15) -0.1991(3) 0.0178(11) Uani 1 1 d . . . . .
N3A N -0.5640(3) 0.18235(15) -0.0356(3) 0.0186(11) Uani 1 1 d . U . . .
N3 N -0.4897(3) 0.18771(15) 0.4595(3) 0.0153(10) Uani 1 1 d . U . . .
N3C N 0.0153(3) 0.18626(16) -0.6980(3) 0.0164(11) Uani 1 1 d . . . . .
C1B C -0.2379(4) 0.33586(19) -0.0390(3) 0.0185(13) Uani 1 1 d . . . . .
C1A C -0.7476(4) 0.33672(18) -0.1956(3) 0.0167(13) Uani 1 1 d . . . . .
C1 C -0.3109(4) 0.3232(2) 0.2598(3) 0.0185(13) Uani 1 1 d . . . . .
C1C C 0.1900(4) 0.32406(19) -0.4925(3) 0.0174(13) Uani 1 1 d . . . . .
C2B C -0.2587(4) 0.37707(18) -0.0782(3) 0.0170(13) Uani 1 1 d . . . . .
C2A C -0.7679(4) 0.37910(18) -0.1589(4) 0.0186(13) Uani 1 1 d . . . . .
C2 C -0.2981(4) 0.36902(19) 0.2831(3) 0.0184(13) Uani 1 1 d . . . . .
C2C C 0.2083(4) 0.36968(19) -0.5142(3) 0.0204(13) Uani 1 1 d . . . . .
C3B C -0.2427(5) 0.41540(19) -0.0390(4) 0.0242(14) Uani 1 1 d . . . . .
H3BA H -0.2205 0.4146 0.0114 0.029 Uiso 1 1 calc R U . . .
C3A C -0.7684(5) 0.4150(2) -0.2057(4) 0.0290(16) Uani 1 1 d . . . . .
H3AA H -0.7559 0.4119 -0.2578 0.035 Uiso 1 1 calc R U . . .
C3 C -0.3037(5) 0.3992(2) 0.2261(4) 0.0355(18) Uani 1 1 d . . . . .
H3A H -0.3096 0.3902 0.1750 0.043 Uiso 1 1 calc R U . . .
C3C C 0.2178(5) 0.3987(2) -0.4557(4) 0.0326(17) Uani 1 1 d . . . . .
H3CA H 0.2142 0.3890 -0.4050 0.039 Uiso 1 1 calc R U . . .
C4B C -0.2596(5) 0.4549(2) -0.0744(4) 0.0313(16) Uani 1 1 d . . . . .
H4BA H -0.2481 0.4811 -0.0484 0.038 Uiso 1 1 calc R U . . .
C4A C -0.7869(5) 0.4553(2) -0.1765(4) 0.0388(19) Uani 1 1 d . . . . .
H4AA H -0.7882 0.4798 -0.2085 0.047 Uiso 1 1 calc R U . . .
C4 C -0.3006(6) 0.4428(3) 0.2438(5) 0.047(2) Uani 1 1 d . U . . .
H4A H -0.3076 0.4636 0.2050 0.056 Uiso 1 1 calc R U . . .
C4C C 0.2328(5) 0.4423(2) -0.4710(4) 0.039(2) Uani 1 1 d . . . . .
H4CA H 0.2385 0.4623 -0.4306 0.047 Uiso 1 1 calc R U . . .
C5B C -0.2932(5) 0.4557(2) -0.1475(4) 0.0289(16) Uani 1 1 d . . . . .
H5BA H -0.3036 0.4825 -0.1719 0.035 Uiso 1 1 calc R U . . .
C5A C -0.8034(5) 0.4598(2) -0.1004(4) 0.0340(18) Uani 1 1 d . . . . .
H5AA H -0.8141 0.4876 -0.0800 0.041 Uiso 1 1 calc R U . . .
C5 C -0.2872(6) 0.4560(2) 0.3180(4) 0.043(2) Uani 1 1 d . . . . .
H5A H -0.2832 0.4859 0.3296 0.051 Uiso 1 1 calc R U . . .
C5C C 0.2391(5) 0.4563(2) -0.5438(4) 0.0359(18) Uani 1 1 d . . . . .
H5CA H 0.2492 0.4859 -0.5540 0.043 Uiso 1 1 calc R U . . .
C6B C -0.3112(5) 0.4184(2) -0.1844(4) 0.0260(15) Uani 1 1 d . . . . .
H6BA H -0.3373 0.4194 -0.2336 0.031 Uiso 1 1 calc R U . . .
C6A C -0.8046(5) 0.4245(2) -0.0543(4) 0.0281(16) Uani 1 1 d . . . . .
H6AA H -0.8170 0.4277 -0.0022 0.034 Uiso 1 1 calc R U . . .
C6 C -0.2798(5) 0.4261(2) 0.3739(4) 0.0342(17) Uani 1 1 d . . . . .
H6A H -0.2699 0.4352 0.4245 0.041 Uiso 1 1 calc R U . . .
C6C C 0.2308(5) 0.4272(2) -0.6028(4) 0.0310(16) Uani 1 1 d . . . . .
H6CA H 0.2354 0.4370 -0.6533 0.037 Uiso 1 1 calc R U . . .
C7B C -0.2924(4) 0.3789(2) -0.1517(3) 0.0199(13) Uani 1 1 d . . . . .
H7BA H -0.3025 0.3531 -0.1793 0.024 Uiso 1 1 calc R U . . .
C7A C -0.7874(4) 0.38370(19) -0.0843(4) 0.0196(13) Uani 1 1 d . . . . .
H7AA H -0.7893 0.3591 -0.0526 0.024 Uiso 1 1 calc R U . . .
C7 C -0.2867(5) 0.3824(2) 0.3579(4) 0.0262(15) Uani 1 1 d . . . . .
H7A H -0.2838 0.3618 0.3974 0.031 Uiso 1 1 calc R U . . .
C7C C 0.2159(4) 0.3843(2) -0.5888(4) 0.0244(14) Uani 1 1 d . . . . .
H7CA H 0.2108 0.3646 -0.6295 0.029 Uiso 1 1 calc R U . . .
C8B C -0.1558(4) 0.23787(19) -0.1002(3) 0.0172(13) Uani 1 1 d . . . . .
H8BA H -0.1484 0.2465 -0.1511 0.021 Uiso 1 1 calc R U . . .
C8A C -0.6632(4) 0.23781(19) -0.1336(3) 0.0186(13) Uani 1 1 d . . . . .
H8AA H -0.6553 0.2455 -0.0821 0.022 Uiso 1 1 calc R U . . .
C8 C -0.4246(4) 0.23752(19) 0.3405(3) 0.0173(13) Uani 1 1 d . . . . .
H8A H -0.4385 0.2520 0.3861 0.021 Uiso 1 1 calc R U . . .
C8C C 0.0786(4) 0.23788(18) -0.5786(3) 0.0166(12) Uani 1 1 d . . . . .
H8CA H 0.0640 0.2520 -0.6247 0.020 Uiso 1 1 calc R U . . .
C9B C -0.1265(4) 0.19434(18) -0.0759(3) 0.0174(13) Uani 1 1 d . . . . .
C9A C -0.6338(4) 0.19529(17) -0.1598(3) 0.0155(12) Uani 1 1 d . . . . .
C9 C -0.4619(4) 0.19475(18) 0.3261(3) 0.0159(12) Uani 1 1 d . . . . .
C9C C 0.0450(4) 0.19430(18) -0.5644(3) 0.0140(12) Uani 1 1 d . . . . .
C10B C -0.1485(5) 0.1787(2) -0.0057(4) 0.0251(15) Uani 1 1 d . . . . .
H10C H -0.1864 0.1952 0.0257 0.030 Uiso 1 1 calc R U . . .
C10A C -0.6569(4) 0.1811(2) -0.2328(3) 0.0219(14) Uani 1 1 d . . . . .
H10B H -0.6960 0.1980 -0.2635 0.026 Uiso 1 1 calc R U . . .
C10 C -0.4653(4) 0.1780(2) 0.2527(3) 0.0209(13) Uani 1 1 d . . . . .
H10A H -0.4402 0.1942 0.2127 0.025 Uiso 1 1 calc R U . . .
C10C C 0.0445(4) 0.1779(2) -0.4911(3) 0.0216(14) Uani 1 1 d . . . . .
H10D H 0.0680 0.1950 -0.4510 0.026 Uiso 1 1 calc R U . . .
C11B C -0.1166(5) 0.1394(2) 0.0198(4) 0.0306(16) Uani 1 1 d . . . . .
H11C H -0.1328 0.1287 0.0680 0.037 Uiso 1 1 calc R U . . .
C11A C -0.6234(5) 0.1431(2) -0.2600(3) 0.0241(14) Uani 1 1 d . . . . .
H11B H -0.6416 0.1332 -0.3086 0.029 Uiso 1 1 calc R U . . .
C11 C -0.5041(4) 0.1385(2) 0.2372(3) 0.0206(14) Uani 1 1 d . . . . .
H11A H -0.5052 0.1274 0.1872 0.025 Uiso 1 1 calc R U . . .
C11C C 0.0109(4) 0.1375(2) -0.4753(3) 0.0217(14) Uani 1 1 d . . . . .
H11D H 0.0116 0.1267 -0.4252 0.026 Uiso 1 1 calc R U . . .
C12B C -0.0609(5) 0.1160(2) -0.0262(4) 0.0282(16) Uani 1 1 d . . . . .
H12C H -0.0368 0.0895 -0.0085 0.034 Uiso 1 1 calc R U . . .
C12A C -0.5632(5) 0.1190(2) -0.2170(3) 0.0247(15) Uani 1 1 d . . . . .
H12B H -0.5372 0.0936 -0.2371 0.030 Uiso 1 1 calc R U . . .
C12 C -0.5414(4) 0.1152(2) 0.2956(3) 0.0195(13) Uani 1 1 d . . . . .
H12A H -0.5685 0.0880 0.2857 0.023 Uiso 1 1 calc R U . . .
C12C C -0.0241(4) 0.11263(19) -0.5349(3) 0.0197(13) Uani 1 1 d . . . . .
H12D H -0.0473 0.0847 -0.5250 0.024 Uiso 1 1 calc R U . . .
C13B C -0.0390(4) 0.13021(19) -0.0976(3) 0.0215(14) Uani 1 1 d . . . . .
H13C H -0.0001 0.1135 -0.1280 0.026 Uiso 1 1 calc R U . . .
C13A C -0.5410(4) 0.13219(19) -0.1445(3) 0.0203(13) Uani 1 1 d . . . . .
H13B H -0.4999 0.1155 -0.1153 0.024 Uiso 1 1 calc R U . . .
C13 C -0.5394(4) 0.13125(19) 0.3676(3) 0.0194(13) Uani 1 1 d . . . . .
H13A H -0.5661 0.1148 0.4065 0.023 Uiso 1 1 calc R U . . .
C13C C -0.0251(4) 0.12849(18) -0.6080(3) 0.0172(13) Uani 1 1 d . . . . .
H13D H -0.0502 0.1115 -0.6476 0.021 Uiso 1 1 calc R U . . .
C14B C -0.0737(4) 0.16900(19) -0.1250(3) 0.0183(13) Uani 1 1 d . . . . .
C14A C -0.5778(4) 0.16957(18) -0.1130(3) 0.0186(13) Uani 1 1 d . . . . .
C14 C -0.4999(4) 0.17075(18) 0.3865(3) 0.0148(12) Uani 1 1 d . . . . .
C14C C 0.0103(4) 0.16938(18) -0.6245(3) 0.0139(12) Uani 1 1 d . . . . .
C15B C 0.0294(4) 0.12003(18) -0.2720(3) 0.0158(12) Uani 1 1 d . . . . .
C15A C -0.4641(4) 0.12039(19) 0.0349(3) 0.0179(13) Uani 1 1 d . . . . .
C15 C -0.5329(4) 0.12040(18) 0.5484(3) 0.0154(12) Uani 1 1 d . . . . .
C15C C -0.0431(4) 0.11979(18) -0.7902(3) 0.0157(12) Uani 1 1 d . . . . .
C16B C 0.1116(5) 0.1013(2) -0.2881(4) 0.0254(15) Uani 1 1 d . . . . .
H16C H 0.1660 0.1165 -0.2789 0.030 Uiso 1 1 calc R U . . .
C16A C -0.5371(5) 0.0936(2) 0.0380(4) 0.0275(15) Uani 1 1 d . . . . .
H16B H -0.5935 0.1028 0.0182 0.033 Uiso 1 1 calc R U . . .
C16 C -0.6011(4) 0.09190(19) 0.5604(3) 0.0196(13) Uani 1 1 d . . . . .
H16A H -0.6618 0.1010 0.5544 0.024 Uiso 1 1 calc R U . . .
C16C C 0.0398(5) 0.1064(2) -0.8103(4) 0.0316(17) Uani 1 1 d . . . . .
H16D H 0.0898 0.1253 -0.8063 0.038 Uiso 1 1 calc R U . . .
C17B C 0.1132(5) 0.0596(2) -0.3181(4) 0.0277(16) Uani 1 1 d . . . . .
H17C H 0.1694 0.0463 -0.3279 0.033 Uiso 1 1 calc R U . . .
C17A C -0.5285(5) 0.0525(2) 0.0703(4) 0.0344(18) Uani 1 1 d . . . . .
H17B H -0.5792 0.0339 0.0710 0.041 Uiso 1 1 calc R U . . .
C17 C -0.5825(5) 0.0497(2) 0.5813(4) 0.0280(16) Uani 1 1 d . . . . .
H17A H -0.6309 0.0306 0.5909 0.034 Uiso 1 1 calc R U . . .
C17C C 0.0511(5) 0.0643(2) -0.8369(4) 0.0376(18) Uani 1 1 d . . . . .
H17D H 0.1090 0.0552 -0.8522 0.045 Uiso 1 1 calc R U . . .
C18B C 0.0356(5) 0.0375(2) -0.3336(4) 0.0269(15) Uani 1 1 d . . . . .
C18A C -0.4489(5) 0.0387(2) 0.1007(4) 0.0316(17) Uani 1 1 d . . . . .
C18 C -0.4944(5) 0.03467(19) 0.5886(4) 0.0250(15) Uani 1 1 d . . . . .
C18C C -0.0208(5) 0.0357(2) -0.8415(4) 0.0271(15) Uani 1 1 d . . . . .
C19B C -0.0461(5) 0.05610(19) -0.3151(4) 0.0277(15) Uani 1 1 d . . . . .
H19C H -0.1002 0.0404 -0.3228 0.033 Uiso 1 1 calc R U . . .
C19A C -0.3740(5) 0.0661(2) 0.0960(4) 0.0337(17) Uani 1 1 d . . . . .
H19B H -0.3176 0.0566 0.1154 0.040 Uiso 1 1 calc R U . . .
C19 C -0.4255(5) 0.0634(2) 0.5735(4) 0.0266(15) Uani 1 1 d . . . . .
H19A H -0.3649 0.0539 0.5762 0.032 Uiso 1 1 calc R U . . .
C19C C -0.1026(5) 0.0503(2) -0.8193(4) 0.0265(15) Uani 1 1 d . . . . .
H19D H -0.1524 0.0312 -0.8211 0.032 Uiso 1 1 calc R U . . .
C20B C -0.0495(4) 0.09761(19) -0.2851(3) 0.0219(14) Uani 1 1 d . . . . .
H20C H -0.1058 0.1104 -0.2738 0.026 Uiso 1 1 calc R U . . .
C20A C -0.3804(4) 0.1071(2) 0.0637(3) 0.0238(14) Uani 1 1 d . . . . .
H20B H -0.3294 0.1254 0.0613 0.029 Uiso 1 1 calc R U . . .
C20 C -0.4442(4) 0.1061(2) 0.5546(3) 0.0237(14) Uani 1 1 d . . . . .
H20A H -0.3962 0.1256 0.5458 0.028 Uiso 1 1 calc R U . . .
C20C C -0.1159(5) 0.0923(2) -0.7940(3) 0.0244(15) Uani 1 1 d . . . . .
H20D H -0.1739 0.1019 -0.7797 0.029 Uiso 1 1 calc R U . . .
C21B C 0.0368(6) -0.0076(2) -0.3683(4) 0.0403(19) Uani 1 1 d . . . . .
H21G H 0.0889 -0.0235 -0.3486 0.060 Uiso 1 1 calc R U . . .
H21H H 0.0409 -0.0052 -0.4232 0.060 Uiso 1 1 calc R U . . .
H21I H -0.0185 -0.0229 -0.3552 0.060 Uiso 1 1 calc R U . . .
C21A C -0.4420(6) -0.0046(2) 0.1382(5) 0.049(2) Uani 1 1 d . . . . .
H21D H -0.4966 -0.0101 0.1669 0.073 Uiso 1 1 calc R U . . .
H21E H -0.3897 -0.0050 0.1723 0.073 Uiso 1 1 calc R U . . .
H21F H -0.4352 -0.0270 0.0997 0.073 Uiso 1 1 calc R U . . .
C21 C -0.4737(5) -0.0105(2) 0.6118(4) 0.0338(17) Uani 1 1 d . . . . .
H21A H -0.4099 -0.0165 0.6035 0.051 Uiso 1 1 calc R U . . .
H21B H -0.5105 -0.0305 0.5818 0.051 Uiso 1 1 calc R U . . .
H21C H -0.4871 -0.0142 0.6654 0.051 Uiso 1 1 calc R U . . .
C21C C -0.0063(5) -0.0099(2) -0.8711(4) 0.0351(17) Uani 1 1 d . . . . .
H21J H -0.0473 -0.0297 -0.8457 0.053 Uiso 1 1 calc R U . . .
H21K H 0.0560 -0.0187 -0.8610 0.053 Uiso 1 1 calc R U . . .
H21L H -0.0184 -0.0106 -0.9255 0.053 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
K3 O2B 2.712(4) . ?
K3 O1A 2.732(4) 1_655 ?
K3 O1W 2.763(4) . ?
K3 O3C 2.763(4) 4_566 ?
K3 O1C 2.876(5) . ?
K3 N3C 2.925(5) 4_566 ?
K3 O3B 3.155(4) . ?
K3 N2A 3.288(5) 1_655 ?
K3 C1A 3.377(6) 1_655 ?
K3 S1B 3.425(2) . ?
K3 S1C 3.430(2) 4_566 ?
K3 H1WB 2.4661 . ?
K2 O3 2.713(4) 4_565 ?
K2 O2W 2.737(4) . ?
K2 O3A 2.747(4) . ?
K2 O1B 2.783(4) . ?
K2 N3 2.945(5) 4_565 ?
K2 O1 2.964(5) . ?
K2 O2A 3.030(4) . ?
K2 N2B 3.340(5) . ?
K2 S1A 3.390(2) . ?
K2 S1 3.415(2) 4_565 ?
K2 C1B 3.417(6) . ?
K2 H2WB 2.4707 . ?
K1 O2B 2.625(4) 4_566 ?
K1 O1 2.784(5) . ?
K1 O2W 2.787(5) . ?
K1 O1B 2.834(5) . ?
K1 O3C 2.962(4) 1_556 ?
K1 N2B 3.317(5) . ?
K1 S1B 3.608(2) 4_566 ?
K1 H2WA 2.9480 . ?
K1 H2WB 2.4535 . ?
K4 O3A 2.633(4) 4_665 ?
K4 O1W 2.774(4) . ?
K4 O1C 2.814(5) . ?
K4 O1A 2.883(5) 1_655 ?
K4 O3 3.085(4) 1_654 ?
K4 N2A 3.325(5) 1_655 ?
K4 C10 3.419(6) 4_665 ?
K4 S1A 3.663(2) 4_665 ?
K4 H1WA 2.9795 . ?
K4 H1WB 2.4581 . ?
S1B O2B 1.461(4) . ?
S1B O3B 1.470(4) . ?
S1B N3B 1.525(5) . ?
S1B C15B 1.781(6) . ?
S1B K1 3.608(2) 4_565 ?
S1A O3A 1.452(4) . ?
S1A O2A 1.465(4) . ?
S1A N3A 1.506(5) . ?
S1A C15A 1.787(6) . ?
S1A K4 3.663(2) 4_466 ?
S1C O3C 1.452(4) . ?
S1C O2C 1.461(4) . ?
S1C N3C 1.563(5) . ?
S1C C15C 1.792(6) . ?
S1C K3 3.430(2) 4_565 ?
S1 O3 1.462(4) . ?
S1 O2 1.467(4) . ?
S1 N3 1.541(5) . ?
S1 C15 1.776(6) . ?
S1 K2 3.415(2) 4_566 ?
O1B C1B 1.249(7) . ?
O1A C1A 1.240(7) . ?
O1A K3 2.732(4) 1_455 ?
O1A K4 2.883(5) 1_455 ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8498 . ?
O1 C1 1.228(7) . ?
O1C C1C 1.227(7) . ?
O2B K1 2.625(4) 4_565 ?
O2W H2WA 0.8499 . ?
O2W H2WB 0.8499 . ?
O3A K4 2.633(4) 4_466 ?
O3 K2 2.713(4) 4_566 ?
O3 K4 3.085(4) 1_456 ?
O3C K3 2.763(4) 4_565 ?
O3C K1 2.963(4) 1_554 ?
N1B C1B 1.346(7) . ?
N1B N2B 1.395(7) . ?
N1A C1A 1.371(7) . ?
N1A N2A 1.404(6) . ?
N1 C1 1.371(7) . ?
N1 N2 1.382(6) . ?
N1C C1C 1.373(7) . ?
N1C N2C 1.396(6) . ?
N2B C8B 1.269(7) . ?
N2A C8A 1.286(7) . ?
N2A K3 3.288(5) 1_455 ?
N2A K4 3.325(5) 1_455 ?
N2 C8 1.282(7) . ?
N2C C8C 1.288(7) . ?
N3B C14B 1.414(7) . ?
N3A C14A 1.442(7) . ?
N3 C14 1.405(7) . ?
N3 K2 2.945(5) 4_566 ?
N3C C14C 1.409(7) . ?
N3C K3 2.925(5) 4_565 ?
C1B C2B 1.487(8) . ?
C1A C2A 1.500(8) . ?
C1A K3 3.377(6) 1_455 ?
C1 C2 1.492(8) . ?
C1C C2C 1.494(8) . ?
C2B C7B 1.390(9) . ?
C2B C3B 1.398(8) . ?
C2A C7A 1.367(9) . ?
C2A C3A 1.391(8) . ?
C2 C3 1.380(9) . ?
C2 C7 1.399(9) . ?
C2C C3C 1.380(9) . ?
C2C C7C 1.404(9) . ?
C3B C4B 1.401(9) . ?
C3B H3BA 0.9500 . ?
C3A C4A 1.384(9) . ?
C3A H3AA 0.9500 . ?
C3 C4 1.391(10) . ?
C3 H3A 0.9500 . ?
C3C C4C 1.401(9) . ?
C3C H3CA 0.9500 . ?
C4B C5B 1.383(10) . ?
C4B H4BA 0.9500 . ?
C4A C5A 1.381(10) . ?
C4A H4AA 0.9500 . ?
C4 C5 1.389(11) . ?
C4 H4A 0.9500 . ?
C4C C5C 1.367(10) . ?
C4C H4CA 0.9500 . ?
C5B C6B 1.355(9) . ?
C5B H5BA 0.9500 . ?
C5A C6A 1.367(9) . ?
C5A H5AA 0.9500 . ?
C5 C6 1.364(10) . ?
C5 H5A 0.9500 . ?
C5C C6C 1.387(10) . ?
C5C H5CA 0.9500 . ?
C6B C7B 1.385(9) . ?
C6B H6BA 0.9500 . ?
C6A C7A 1.399(9) . ?
C6A H6AA 0.9500 . ?
C6 C7 1.390(9) . ?
C6 H6A 0.9500 . ?
C6C C7C 1.372(9) . ?
C6C H6CA 0.9500 . ?
C7B H7BA 0.9500 . ?
C7A H7AA 0.9500 . ?
C7 H7A 0.9500 . ?
C7C H7CA 0.9500 . ?
C8B C9B 1.482(8) . ?
C8B H8BA 0.9500 . ?
C8A C9A 1.468(8) . ?
C8A H8AA 0.9500 . ?
C8 C9 1.461(8) . ?
C8 H8A 0.9500 . ?
C8C C9C 1.465(8) . ?
C8C H8CA 0.9500 . ?
C9B C10B 1.379(8) . ?
C9B C14B 1.418(8) . ?
C9A C10A 1.406(8) . ?
C9A C14A 1.415(8) . ?
C9 C10 1.402(8) . ?
C9 C14 1.428(8) . ?
C9C C10C 1.396(8) . ?
C9C C14C 1.409(8) . ?
C10B C11B 1.384(9) . ?
C10B H10C 0.9500 . ?
C10A C11A 1.371(8) . ?
C10A H10B 0.9500 . ?
C10 C11 1.382(8) . ?
C10 K4 3.419(6) 4_466 ?
C10 H10A 0.9500 . ?
C10C C11C 1.380(8) . ?
C10C H10D 0.9500 . ?
C11B C12B 1.377(10) . ?
C11B H11C 0.9500 . ?
C11A C12A 1.389(9) . ?
C11A H11B 0.9500 . ?
C11 C12 1.385(8) . ?
C11 H11A 0.9500 . ?
C11C C12C 1.402(8) . ?
C11C H11D 0.9500 . ?
C12B C13B 1.384(9) . ?
C12B H12C 0.9500 . ?
C12A C13A 1.385(8) . ?
C12A H12B 0.9500 . ?
C12 C13 1.372(8) . ?
C12 H12A 0.9500 . ?
C12C C13C 1.388(8) . ?
C12C H12D 0.9500 . ?
C13B C14B 1.395(8) . ?
C13B H13C 0.9500 . ?
C13A C14A 1.402(8) . ?
C13A H13B 0.9500 . ?
C13 C14 1.399(8) . ?
C13 H13A 0.9500 . ?
C13C C14C 1.407(8) . ?
C13C H13D 0.9500 . ?
C15B C20B 1.382(9) . ?
C15B C16B 1.388(9) . ?
C15A C16A 1.370(9) . ?
C15A C20A 1.401(9) . ?
C15 C16 1.366(8) . ?
C15 C20 1.395(9) . ?
C15C C16C 1.353(9) . ?
C15C C20C 1.379(8) . ?
C16B C17B 1.402(8) . ?
C16B H16C 0.9500 . ?
C16A C17A 1.404(9) . ?
C16A H16B 0.9500 . ?
C16 C17 1.389(8) . ?
C16 H16A 0.9500 . ?
C16C C17C 1.400(10) . ?
C16C H16D 0.9500 . ?
C17B C18B 1.367(10) . ?
C17B H17C 0.9500 . ?
C17A C18A 1.362(10) . ?
C17A H17B 0.9500 . ?
C17 C18 1.395(9) . ?
C17 H17A 0.9500 . ?
C17C C18C 1.393(10) . ?
C17C H17D 0.9500 . ?
C18B C19B 1.389(10) . ?
C18B C21B 1.528(9) . ?
C18A C19A 1.405(11) . ?
C18A C21A 1.504(9) . ?
C18 C19 1.388(9) . ?
C18 C21 1.492(8) . ?
C18C C19C 1.362(10) . ?
C18C C21C 1.525(9) . ?
C19B C20B 1.395(8) . ?
C19B H19C 0.9500 . ?
C19A C20A 1.398(9) . ?
C19A H19B 0.9500 . ?
C19 C20 1.395(9) . ?
C19 H19A 0.9500 . ?
C19C C20C 1.395(9) . ?
C19C H19D 0.9500 . ?
C20B H20C 0.9500 . ?
C20A H20B 0.9500 . ?
C20 H20A 0.9500 . ?
C20C H20D 0.9500 . ?
C21B H21G 0.9800 . ?
C21B H21H 0.9800 . ?
C21B H21I 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21C H21J 0.9800 . ?
C21C H21K 0.9800 . ?
C21C H21L 0.9800 . ?

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
O2B K3 O1A 171.15(13) . 1_655 ?
O2B K3 O1W 83.99(12) . . ?
O1A K3 O1W 100.25(13) 1_655 . ?
O2B K3 O3C 72.74(12) . 4_566 ?
O1A K3 O3C 109.73(13) 1_655 4_566 ?
O1W K3 O3C 128.30(12) . 4_566 ?
O2B K3 O1C 123.16(12) . . ?
O1A K3 O1C 65.54(12) 1_655 . ?
O1W K3 O1C 61.33(13) . . ?
O3C K3 O1C 94.05(13) 4_566 . ?
O2B K3 N3C 94.24(13) . 4_566 ?
O1A K3 N3C 81.55(14) 1_655 4_566 ?
O1W K3 N3C 178.20(14) . 4_566 ?
O3C K3 N3C 50.59(12) 4_566 4_566 ?
O1C K3 N3C 119.62(14) . 4_566 ?
O2B K3 O3B 48.50(11) . . ?
O1A K3 O3B 123.36(12) 1_655 . ?
O1W K3 O3B 89.39(12) . . ?
O3C K3 O3B 106.51(12) 4_566 . ?
O1C K3 O3B 150.68(13) . . ?
N3C K3 O3B 89.70(13) 4_566 . ?
O2B K3 N2A 120.68(12) . 1_655 ?
O1A K3 N2A 52.21(12) 1_655 1_655 ?
O1W K3 N2A 88.25(12) . 1_655 ?
O3C K3 N2A 143.31(12) 4_566 1_655 ?
O1C K3 N2A 102.89(13) . 1_655 ?
N3C K3 N2A 92.96(13) 4_566 1_655 ?
O3B K3 N2A 72.78(11) . 1_655 ?
O2B K3 C1A 151.20(13) . 1_655 ?
O1A K3 C1A 20.08(13) 1_655 1_655 ?
O1W K3 C1A 112.58(14) . 1_655 ?
O3C K3 C1A 109.46(13) 4_566 1_655 ?
O1C K3 C1A 85.62(13) . 1_655 ?
N3C K3 C1A 69.17(14) 4_566 1_655 ?
O3B K3 C1A 106.16(13) . 1_655 ?
N2A K3 C1A 41.50(13) 1_655 1_655 ?
O2B K3 S1B 24.15(8) . . ?
O1A K3 S1B 147.14(10) 1_655 . ?
O1W K3 S1B 91.50(10) . . ?
O3C K3 S1B 85.46(9) 4_566 . ?
O1C K3 S1B 144.58(10) . . ?
N3C K3 S1B 87.01(11) 4_566 . ?
O3B K3 S1B 25.40(8) . . ?
N2A K3 S1B 98.14(9) 1_655 . ?
C1A K3 S1B 127.93(11) 1_655 . ?
O2B K3 S1C 85.95(10) . 4_566 ?
O1A K3 S1C 93.53(10) 1_655 4_566 ?
O1W K3 S1C 152.10(10) . 4_566 ?
O3C K3 S1C 24.19(8) 4_566 4_566 ?
O1C K3 S1C 104.01(10) . 4_566 ?
N3C K3 S1C 27.00(9) 4_566 4_566 ?
O3B K3 S1C 103.15(9) . 4_566 ?
N2A K3 S1C 119.13(10) 1_655 4_566 ?
C1A K3 S1C 88.05(11) 1_655 4_566 ?
S1B K3 S1C 89.83(5) . 4_566 ?
O2B K3 K4 131.57(10) . . ?
O1A K3 K4 51.43(10) 1_655 . ?
O1W K3 K4 49.03(9) . . ?
O3C K3 K4 142.23(10) 4_566 . ?
O1C K3 K4 49.49(10) . . ?
N3C K3 K4 132.77(11) 4_566 . ?
O3B K3 K4 110.96(9) . . ?
N2A K3 K4 57.09(9) 1_655 . ?
C1A K3 K4 64.46(11) 1_655 . ?
S1B K3 K4 129.00(5) . . ?
S1C K3 K4 140.68(5) 4_566 . ?
O2B K3 H1WB 96.0 . . ?
O1A K3 H1WB 89.9 1_655 . ?
O1W K3 H1WB 17.6 . . ?
O3C K3 H1WB 120.9 4_566 . ?
O1C K3 H1WB 43.8 . . ?
N3C K3 H1WB 163.3 4_566 . ?
O3B K3 H1WB 106.9 . . ?
N2A K3 H1WB 93.0 1_655 . ?
C1A K3 H1WB 106.1 1_655 . ?
S1B K3 H1WB 107.5 . . ?
S1C K3 H1WB 141.3 4_566 . ?
K4 K3 H1WB 42.3 . . ?
O3 K2 O2W 124.14(13) 4_565 . ?
O3 K2 O3A 72.05(12) 4_565 . ?
O2W K2 O3A 81.97(13) . . ?
O3 K2 O1B 110.11(13) 4_565 . ?
O2W K2 O1B 100.55(13) . . ?
O3A K2 O1B 174.33(12) . . ?
O3 K2 N3 50.40(12) 4_565 4_565 ?
O2W K2 N3 173.68(14) . 4_565 ?
O3A K2 N3 92.68(13) . 4_565 ?
O1B K2 N3 85.07(13) . 4_565 ?
O3 K2 O1 90.79(12) 4_565 . ?
O2W K2 O1 61.15(12) . . ?
O3A K2 O1 120.17(12) . . ?
O1B K2 O1 65.36(12) . . ?
N3 K2 O1 119.60(13) 4_565 . ?
O3 K2 O2A 106.76(12) 4_565 . ?
O2W K2 O2A 90.43(12) . . ?
O3A K2 O2A 49.42(11) . . ?
O1B K2 O2A 125.20(12) . . ?
N3 K2 O2A 88.63(13) 4_565 . ?
O1 K2 O2A 151.58(12) . . ?
O3 K2 N2B 146.33(13) 4_565 . ?
O2W K2 N2B 89.05(13) . . ?
O3A K2 N2B 123.60(12) . . ?
O1B K2 N2B 51.72(12) . . ?
N3 K2 N2B 96.75(13) 4_565 . ?
O1 K2 N2B 102.44(13) . . ?
O2A K2 N2B 75.30(12) . . ?
O3 K2 S1A 85.77(10) 4_565 . ?
O2W K2 S1A 90.32(10) . . ?
O3A K2 S1A 24.63(8) . . ?
O1B K2 S1A 149.74(10) . . ?
N3 K2 S1A 86.13(10) 4_565 . ?
O1 K2 S1A 142.38(9) . . ?
O2A K2 S1A 25.60(8) . . ?
N2B K2 S1A 100.90(10) . . ?
O3 K2 S1 24.31(8) 4_565 4_565 ?
O2W K2 S1 148.23(10) . 4_565 ?
O3A K2 S1 85.04(10) . 4_565 ?
O1B K2 S1 95.15(10) . 4_565 ?
N3 K2 S1 26.76(9) 4_565 4_565 ?
O1 K2 S1 102.11(10) . 4_565 ?
O2A K2 S1 102.82(9) . 4_565 ?
N2B K2 S1 122.07(10) . 4_565 ?
S1A K2 S1 89.77(5) . 4_565 ?
O3 K2 C1B 111.33(14) 4_565 . ?
O2W K2 C1B 112.95(15) . . ?
O3A K2 C1B 154.36(14) . . ?
O1B K2 C1B 20.10(13) . . ?
N3 K2 C1B 73.26(14) 4_565 . ?
O1 K2 C1B 85.45(14) . . ?
O2A K2 C1B 107.67(13) . . ?
N2B K2 C1B 40.92(13) . . ?
S1A K2 C1B 130.49(11) . . ?
S1 K2 C1B 90.61(11) 4_565 . ?
O3 K2 K1 138.89(10) 4_565 . ?
O2W K2 K1 49.97(10) . . ?
O3A K2 K1 131.04(10) . . ?
O1B K2 K1 50.79(10) . . ?
N3 K2 K1 135.83(10) 4_565 . ?
O1 K2 K1 49.05(9) . . ?
O2A K2 K1 113.55(9) . . ?
N2B K2 K1 56.97(10) . . ?
S1A K2 K1 130.02(5) . . ?
S1 K2 K1 140.18(5) 4_565 . ?
C1B K2 K1 63.90(11) . . ?
O3 K2 H2WB 116.4 4_565 . ?
O2W K2 H2WB 17.9 . . ?
O3A K2 H2WB 93.8 . . ?
O1B K2 H2WB 89.9 . . ?
N3 K2 H2WB 162.0 4_565 . ?
O1 K2 H2WB 43.3 . . ?
O2A K2 H2WB 108.3 . . ?
N2B K2 H2WB 93.6 . . ?
S1A K2 H2WB 106.4 . . ?
S1 K2 H2WB 137.6 4_565 . ?
C1B K2 H2WB 106.1 . . ?
K1 K2 H2WB 42.9 . . ?
O2B K1 O1 117.43(13) 4_566 . ?
O2B K1 O2W 133.95(13) 4_566 . ?
O1 K1 O2W 62.89(13) . . ?
O2B K1 O1B 125.46(13) 4_566 . ?
O1 K1 O1B 67.14(12) . . ?
O2W K1 O1B 98.12(13) . . ?
O2B K1 O3C 70.78(12) 4_566 1_556 ?
O1 K1 O3C 123.91(12) . 1_556 ?
O2W K1 O3C 73.60(12) . 1_556 ?
O1B K1 O3C 156.45(12) . 1_556 ?
O2B K1 N2B 128.23(13) 4_566 . ?
O1 K1 N2B 107.16(13) . . ?
O2W K1 N2B 88.69(13) . . ?
O1B K1 N2B 51.72(12) . . ?
O3C K1 N2B 105.34(12) 1_556 . ?
O2B K1 K2 170.02(10) 4_566 . ?
O1 K1 K2 53.52(10) . . ?
O2W K1 K2 48.77(9) . . ?
O1B K1 K2 49.56(9) . . ?
O3C K1 K2 117.01(9) 1_556 . ?
N2B K1 K2 57.59(9) . . ?
O2B K1 S1B 20.21(9) 4_566 4_566 ?
O1 K1 S1B 97.33(10) . 4_566 ?
O2W K1 S1B 124.86(10) . 4_566 ?
O1B K1 S1B 121.91(10) . 4_566 ?
O3C K1 S1B 79.41(9) 1_556 4_566 ?
N2B K1 S1B 145.29(10) . 4_566 ?
K2 K1 S1B 150.74(6) . 4_566 ?
O2B K1 K3 34.64(9) 4_566 4_566 ?
O1 K1 K3 136.62(10) . 4_566 ?
O2W K1 K3 109.97(9) . 4_566 ?
O1B K1 K3 149.48(10) . 4_566 ?
O3C K1 K3 37.79(8) 1_556 4_566 ?
N2B K1 K3 115.62(10) . 4_566 ?
K2 K1 K3 154.30(5) . 4_566 ?
S1B K1 K3 49.19(4) 4_566 4_566 ?
O2B K1 H2WA 117.6 4_566 . ?
O1 K1 H2WA 71.4 . . ?
O2W K1 H2WA 16.7 . . ?
O1B K1 H2WA 114.8 . . ?
O3C K1 H2WA 58.8 1_556 . ?
N2B K1 H2WA 100.0 . . ?
K2 K1 H2WA 65.5 . . ?
S1B K1 H2WA 111.1 4_566 . ?
K3 K1 H2WA 93.8 4_566 . ?
O2B K1 H2WB 135.4 4_566 . ?
O1 K1 H2WB 45.7 . . ?
O2W K1 H2WB 17.2 . . ?
O1B K1 H2WB 89.0 . . ?
O3C K1 H2WB 87.7 1_556 . ?
N2B K1 H2WB 94.5 . . ?
K2 K1 H2WB 43.2 . . ?
S1B K1 H2WB 120.2 4_566 . ?
K3 K1 H2WB 121.1 4_566 . ?
H2WA K1 H2WB 28.9 . . ?
O3A K4 O1W 129.36(13) 4_665 . ?
O3A K4 O1C 115.88(13) 4_665 . ?
O1W K4 O1C 61.98(12) . . ?
O3A K4 O1A 130.03(13) 4_665 1_655 ?
O1W K4 O1A 96.38(13) . 1_655 ?
O1C K4 O1A 64.44(13) . 1_655 ?
O3A K4 O3 67.80(12) 4_665 1_654 ?
O1W K4 O3 73.32(12) . 1_654 ?
O1C K4 O3 122.49(12) . 1_654 ?
O1A K4 O3 158.62(12) 1_655 1_654 ?
O3A K4 N2A 135.15(13) 4_665 1_655 ?
O1W K4 N2A 87.33(12) . 1_655 ?
O1C K4 N2A 103.37(13) . 1_655 ?
O1A K4 N2A 50.87(12) 1_655 1_655 ?
O3 K4 N2A 108.97(12) 1_654 1_655 ?
O3A K4 C10 61.54(13) 4_665 4_665 ?
O1W K4 C10 155.39(14) . 4_665 ?
O1C K4 C10 138.25(14) . 4_665 ?
O1A K4 C10 85.71(14) 1_655 4_665 ?
O3 K4 C10 96.11(13) 1_654 4_665 ?
N2A K4 C10 74.96(14) 1_655 4_665 ?
O3A K4 K3 166.86(10) 4_665 . ?
O1W K4 K3 48.76(9) . . ?
O1C K4 K3 50.99(9) . . ?
O1A K4 K3 47.81(9) 1_655 . ?
O3 K4 K3 118.03(9) 1_654 . ?
N2A K4 K3 56.13(9) 1_655 . ?
C10 K4 K3 126.42(11) 4_665 . ?
O3A K4 S1A 18.98(9) 4_665 4_665 ?
O1W K4 S1A 120.96(10) . 4_665 ?
O1C K4 S1A 96.94(10) . 4_665 ?
O1A K4 S1A 124.73(10) 1_655 4_665 ?
O3 K4 S1A 76.07(8) 1_654 4_665 ?
N2A K4 S1A 150.83(10) 1_655 4_665 ?
C10 K4 S1A 75.94(11) 4_665 4_665 ?
K3 K4 S1A 147.93(5) . 4_665 ?
O3A K4 K2 33.71(9) 4_665 4_665 ?
O1W K4 K2 107.53(10) . 4_665 ?
O1C K4 K2 134.25(10) . 4_665 ?
O1A K4 K2 154.84(10) 1_655 4_665 ?
O3 K4 K2 35.96(8) 1_654 4_665 ?
N2A K4 K2 121.22(9) 1_655 4_665 ?
C10 K4 K2 69.31(11) 4_665 4_665 ?
K3 K4 K2 153.96(5) . 4_665 ?
S1A K4 K2 47.57(3) 4_665 4_665 ?
O3A K4 H1WA 113.5 4_665 . ?
O1W K4 H1WA 16.5 . . ?
O1C K4 H1WA 70.8 . . ?
O1A K4 H1WA 112.8 1_655 . ?
O3 K4 H1WA 58.4 1_654 . ?
N2A K4 H1WA 98.8 1_655 . ?
C10 K4 H1WA 150.8 4_665 . ?
K3 K4 H1WA 65.3 . . ?
S1A K4 H1WA 107.6 4_665 . ?
K2 K4 H1WA 91.4 4_665 . ?
O3A K4 H1WB 130.8 4_665 . ?
O1W K4 H1WB 17.4 . . ?
O1C K4 H1WB 44.6 . . ?
O1A K4 H1WB 86.6 1_655 . ?
O3 K4 H1WB 87.4 1_654 . ?
N2A K4 H1WB 92.3 1_655 . ?
C10 K4 H1WB 167.2 4_665 . ?
K3 K4 H1WB 42.4 . . ?
S1A K4 H1WB 116.8 4_665 . ?
K2 K4 H1WB 118.5 4_665 . ?
H1WA K4 H1WB 29.1 . . ?
O2B S1B O3B 112.9(2) . . ?
O2B S1B N3B 107.7(3) . . ?
O3B S1B N3B 115.0(3) . . ?
O2B S1B C15B 103.5(2) . . ?
O3B S1B C15B 105.7(3) . . ?
N3B S1B C15B 111.4(3) . . ?
O2B S1B K3 49.43(16) . . ?
O3B S1B K3 66.97(17) . . ?
N3B S1B K3 112.79(19) . . ?
C15B S1B K3 133.59(19) . . ?
O2B S1B K1 38.37(17) . 4_565 ?
O3B S1B K1 144.34(18) . 4_565 ?
N3B S1B K1 72.56(19) . 4_565 ?
C15B S1B K1 102.8(2) . 4_565 ?
K3 S1B K1 77.92(5) . 4_565 ?
O3A S1A O2A 112.7(2) . . ?
O3A S1A N3A 107.2(3) . . ?
O2A S1A N3A 116.2(3) . . ?
O3A S1A C15A 103.5(2) . . ?
O2A S1A C15A 105.1(3) . . ?
N3A S1A C15A 111.4(3) . . ?
O3A S1A K2 52.05(16) . . ?
O2A S1A K2 63.35(17) . . ?
N3A S1A K2 115.85(19) . . ?
C15A S1A K2 131.4(2) . . ?
O3A S1A K4 36.14(17) . 4_466 ?
O2A S1A K4 142.40(18) . 4_466 ?
N3A S1A K4 73.74(19) . 4_466 ?
C15A S1A K4 103.78(19) . 4_466 ?
K2 S1A K4 79.54(5) . 4_466 ?
O3C S1C O2C 113.6(2) . . ?
O3C S1C N3C 107.7(3) . . ?
O2C S1C N3C 114.8(2) . . ?
O3C S1C C15C 105.8(2) . . ?
O2C S1C C15C 103.7(3) . . ?
N3C S1C C15C 110.9(3) . . ?
O3C S1C K3 51.23(17) . 4_565 ?
O2C S1C K3 145.47(17) . 4_565 ?
N3C S1C K3 58.20(18) . 4_565 ?
C15C S1C K3 110.2(2) . 4_565 ?
O3 S1 O2 114.6(2) . . ?
O3 S1 N3 107.2(3) . . ?
O2 S1 N3 114.9(3) . . ?
O3 S1 C15 106.9(2) . . ?
O2 S1 C15 104.0(3) . . ?
N3 S1 C15 108.8(3) . . ?
O3 S1 K2 49.83(17) . 4_566 ?
O2 S1 K2 146.86(18) . 4_566 ?
N3 S1 K2 59.35(18) . 4_566 ?
C15 S1 K2 108.6(2) . 4_566 ?
C1B O1B K2 109.9(4) . . ?
C1B O1B K1 126.5(4) . . ?
K2 O1B K1 79.65(11) . . ?
C1A O1A K3 110.7(4) . 1_455 ?
C1A O1A K4 126.0(4) . 1_455 ?
K3 O1A K4 80.76(12) 1_455 1_455 ?
K3 O1W K4 82.21(12) . . ?
K3 O1W H1WA 177.8 . . ?
K4 O1W H1WA 95.6 . . ?
K3 O1W H1WB 61.1 . . ?
K4 O1W H1WB 59.8 . . ?
H1WA O1W H1WB 118.2 . . ?
C1 O1 K1 136.4(4) . . ?
C1 O1 K2 143.1(4) . . ?
K1 O1 K2 77.43(11) . . ?
C1C O1C K4 133.2(4) . . ?
C1C O1C K3 144.5(4) . . ?
K4 O1C K3 79.52(12) . . ?
S1B O2B K1 121.4(2) . 4_565 ?
S1B O2B K3 106.4(2) . . ?
K1 O2B K3 112.00(14) 4_565 . ?
S1A O2A K2 91.05(19) . . ?
K2 O2W K1 81.26(12) . . ?
K2 O2W H2WA 173.6 . . ?
K1 O2W H2WA 92.4 . . ?
K2 O2W H2WB 63.0 . . ?
K1 O2W H2WB 58.6 . . ?
H2WA O2W H2WB 114.6 . . ?
S1B O3B K3 87.62(18) . . ?
S1A O3A K4 124.9(2) . 4_466 ?
S1A O3A K2 103.3(2) . . ?
K4 O3A K2 114.15(14) 4_466 . ?
S1 O3 K2 105.9(2) . 4_566 ?
S1 O3 K4 126.1(2) . 1_456 ?
K2 O3 K4 102.15(13) 4_566 1_456 ?
S1C O3C K3 104.6(2) . 4_565 ?
S1C O3C K1 127.4(2) . 1_554 ?
K3 O3C K1 101.14(12) 4_565 1_554 ?
C1B N1B N2B 119.1(5) . . ?
C1A N1A N2A 116.7(5) . . ?
C1 N1 N2 118.4(5) . . ?
C1C N1C N2C 117.0(5) . . ?
C8B N2B N1B 113.3(5) . . ?
C8B N2B K1 129.0(4) . . ?
N1B N2B K1 107.4(3) . . ?
C8B N2B K2 137.8(4) . . ?
N1B N2B K2 93.1(3) . . ?
K1 N2B K2 65.43(10) . . ?
C8A N2A N1A 113.9(5) . . ?
C8A N2A K3 137.9(4) . 1_455 ?
N1A N2A K3 94.2(3) . 1_455 ?
C8A N2A K4 125.3(4) . 1_455 ?
N1A N2A K4 109.1(3) . 1_455 ?
K3 N2A K4 66.78(10) 1_455 1_455 ?
C8 N2 N1 113.0(5) . . ?
C8C N2C N1C 113.9(5) . . ?
C14B N3B S1B 122.7(4) . . ?
C14A N3A S1A 123.2(4) . . ?
C14 N3 S1 120.9(4) . . ?
C14 N3 K2 144.3(4) . 4_566 ?
S1 N3 K2 93.9(2) . 4_566 ?
C14C N3C S1C 121.1(4) . . ?
C14C N3C K3 143.6(4) . 4_565 ?
S1C N3C K3 94.8(2) . 4_565 ?
O1B C1B N1B 123.4(5) . . ?
O1B C1B C2B 122.1(5) . . ?
N1B C1B C2B 114.6(5) . . ?
O1B C1B K2 50.0(3) . . ?
N1B C1B K2 90.7(3) . . ?
C2B C1B K2 132.8(4) . . ?
O1A C1A N1A 123.5(5) . . ?
O1A C1A C2A 121.2(5) . . ?
N1A C1A C2A 115.3(5) . . ?
O1A C1A K3 49.2(3) . 1_455 ?
N1A C1A K3 91.1(3) . 1_455 ?
C2A C1A K3 134.2(4) . 1_455 ?
O1 C1 N1 122.4(6) . . ?
O1 C1 C2 122.6(5) . . ?
N1 C1 C2 114.9(5) . . ?
O1C C1C N1C 122.7(5) . . ?
O1C C1C C2C 122.1(5) . . ?
N1C C1C C2C 115.2(5) . . ?
C7B C2B C3B 119.3(5) . . ?
C7B C2B C1B 122.9(5) . . ?
C3B C2B C1B 117.8(6) . . ?
C7A C2A C3A 119.6(6) . . ?
C7A C2A C1A 123.9(5) . . ?
C3A C2A C1A 116.4(6) . . ?
C3 C2 C7 120.0(6) . . ?
C3 C2 C1 116.0(6) . . ?
C7 C2 C1 123.9(5) . . ?
C3C C2C C7C 119.2(6) . . ?
C3C C2C C1C 116.2(6) . . ?
C7C C2C C1C 124.5(5) . . ?
C2B C3B C4B 119.7(6) . . ?
C2B C3B H3BA 120.2 . . ?
C4B C3B H3BA 120.2 . . ?
C4A C3A C2A 120.1(7) . . ?
C4A C3A H3AA 119.9 . . ?
C2A C3A H3AA 119.9 . . ?
C2 C3 C4 119.5(7) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C2C C3C C4C 120.0(7) . . ?
C2C C3C H3CA 120.0 . . ?
C4C C3C H3CA 120.0 . . ?
C5B C4B C3B 119.7(6) . . ?
C5B C4B H4BA 120.2 . . ?
C3B C4B H4BA 120.2 . . ?
C5A C4A C3A 119.7(7) . . ?
C5A C4A H4AA 120.2 . . ?
C3A C4A H4AA 120.2 . . ?
C5 C4 C3 120.5(7) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C5C C4C C3C 120.1(6) . . ?
C5C C4C H4CA 119.9 . . ?
C3C C4C H4CA 119.9 . . ?
C6B C5B C4B 120.4(6) . . ?
C6B C5B H5BA 119.8 . . ?
C4B C5B H5BA 119.8 . . ?
C6A C5A C4A 120.6(6) . . ?
C6A C5A H5AA 119.7 . . ?
C4A C5A H5AA 119.7 . . ?
C6 C5 C4 119.7(7) . . ?
C6 C5 H5A 120.1 . . ?
C4 C5 H5A 120.1 . . ?
C4C C5C C6C 120.1(6) . . ?
C4C C5C H5CA 120.0 . . ?
C6C C5C H5CA 120.0 . . ?
C5B C6B C7B 121.1(6) . . ?
C5B C6B H6BA 119.4 . . ?
C7B C6B H6BA 119.4 . . ?
C5A C6A C7A 119.6(6) . . ?
C5A C6A H6AA 120.2 . . ?
C7A C6A H6AA 120.2 . . ?
C5 C6 C7 120.8(7) . . ?
C5 C6 H6A 119.6 . . ?
C7 C6 H6A 119.6 . . ?
C7C C6C C5C 120.5(7) . . ?
C7C C6C H6CA 119.8 . . ?
C5C C6C H6CA 119.8 . . ?
C6B C7B C2B 119.8(6) . . ?
C6B C7B H7BA 120.1 . . ?
C2B C7B H7BA 120.1 . . ?
C2A C7A C6A 120.3(6) . . ?
C2A C7A H7AA 119.8 . . ?
C6A C7A H7AA 119.8 . . ?
C6 C7 C2 119.4(6) . . ?
C6 C7 H7A 120.3 . . ?
C2 C7 H7A 120.3 . . ?
C6C C7C C2C 120.0(6) . . ?
C6C C7C H7CA 120.0 . . ?
C2C C7C H7CA 120.0 . . ?
N2B C8B C9B 120.5(5) . . ?
N2B C8B H8BA 119.7 . . ?
C9B C8B H8BA 119.7 . . ?
N2A C8A C9A 120.4(5) . . ?
N2A C8A H8AA 119.8 . . ?
C9A C8A H8AA 119.8 . . ?
N2 C8 C9 121.0(5) . . ?
N2 C8 H8A 119.5 . . ?
C9 C8 H8A 119.5 . . ?
N2C C8C C9C 120.1(5) . . ?
N2C C8C H8CA 120.0 . . ?
C9C C8C H8CA 120.0 . . ?
C10B C9B C14B 119.8(5) . . ?
C10B C9B C8B 120.8(5) . . ?
C14B C9B C8B 119.4(5) . . ?
C10A C9A C14A 119.9(5) . . ?
C10A C9A C8A 120.2(5) . . ?
C14A C9A C8A 119.8(5) . . ?
C10 C9 C14 119.5(5) . . ?
C10 C9 C8 120.6(5) . . ?
C14 C9 C8 119.8(5) . . ?
C10C C9C C14C 119.8(5) . . ?
C10C C9C C8C 120.2(5) . . ?
C14C C9C C8C 119.9(5) . . ?
C9B C10B C11B 121.5(6) . . ?
C9B C10B H10C 119.3 . . ?
C11B C10B H10C 119.3 . . ?
C11A C10A C9A 120.6(6) . . ?
C11A C10A H10B 119.7 . . ?
C9A C10A H10B 119.7 . . ?
C11 C10 C9 121.7(6) . . ?
C11 C10 K4 85.0(4) . 4_466 ?
C9 C10 K4 113.9(4) . 4_466 ?
C11 C10 H10A 119.2 . . ?
C9 C10 H10A 119.2 . . ?
K4 C10 H10A 71.0 4_466 . ?
C11C C10C C9C 121.7(6) . . ?
C11C C10C H10D 119.1 . . ?
C9C C10C H10D 119.1 . . ?
C12B C11B C10B 118.5(6) . . ?
C12B C11B H11C 120.8 . . ?
C10B C11B H11C 120.8 . . ?
C10A C11A C12A 120.3(6) . . ?
C10A C11A H11B 119.9 . . ?
C12A C11A H11B 119.9 . . ?
C10 C11 C12 118.9(6) . . ?
C10 C11 H11A 120.5 . . ?
C12 C11 H11A 120.5 . . ?
C10C C11C C12C 118.7(5) . . ?
C10C C11C H11D 120.7 . . ?
C12C C11C H11D 120.7 . . ?
C11B C12B C13B 121.7(6) . . ?
C11B C12B H12C 119.2 . . ?
C13B C12B H12C 119.2 . . ?
C13A C12A C11A 119.7(6) . . ?
C13A C12A H12B 120.1 . . ?
C11A C12A H12B 120.1 . . ?
C13 C12 C11 120.2(6) . . ?
C13 C12 H12A 119.9 . . ?
C11 C12 H12A 119.9 . . ?
C13C C12C C11C 120.6(5) . . ?
C13C C12C H12D 119.7 . . ?
C11C C12C H12D 119.7 . . ?
C12B C13B C14B 120.2(6) . . ?
C12B C13B H13C 119.9 . . ?
C14B C13B H13C 119.9 . . ?
C12A C13A C14A 121.6(6) . . ?
C12A C13A H13B 119.2 . . ?
C14A C13A H13B 119.2 . . ?
C12 C13 C14 123.1(6) . . ?
C12 C13 H13A 118.5 . . ?
C14 C13 H13A 118.5 . . ?
C12C C13C C14C 120.9(5) . . ?
C12C C13C H13D 119.5 . . ?
C14C C13C H13D 119.5 . . ?
C13B C14B N3B 123.9(5) . . ?
C13B C14B C9B 118.1(5) . . ?
N3B C14B C9B 118.0(5) . . ?
C13A C14A C9A 117.6(5) . . ?
C13A C14A N3A 123.7(5) . . ?
C9A C14A N3A 118.6(5) . . ?
C13 C14 N3 126.1(5) . . ?
C13 C14 C9 116.6(5) . . ?
N3 C14 C9 117.2(5) . . ?
C13C C14C N3C 123.5(5) . . ?
C13C C14C C9C 118.3(5) . . ?
N3C C14C C9C 118.2(5) . . ?
C20B C15B C16B 120.2(5) . . ?
C20B C15B S1B 119.6(5) . . ?
C16B C15B S1B 119.9(5) . . ?
C16A C15A C20A 120.5(6) . . ?
C16A C15A S1A 120.6(5) . . ?
C20A C15A S1A 118.3(5) . . ?
C16 C15 C20 119.1(6) . . ?
C16 C15 S1 121.6(5) . . ?
C20 C15 S1 119.3(4) . . ?
C16C C15C C20C 121.0(6) . . ?
C16C C15C S1C 118.4(5) . . ?
C20C C15C S1C 120.6(5) . . ?
C15B C16B C17B 119.0(6) . . ?
C15B C16B H16C 120.5 . . ?
C17B C16B H16C 120.5 . . ?
C15A C16A C17A 120.0(7) . . ?
C15A C16A H16B 120.0 . . ?
C17A C16A H16B 120.0 . . ?
C15 C16 C17 120.5(6) . . ?
C15 C16 H16A 119.8 . . ?
C17 C16 H16A 119.8 . . ?
C15C C16C C17C 119.3(6) . . ?
C15C C16C H16D 120.3 . . ?
C17C C16C H16D 120.3 . . ?
C18B C17B C16B 121.5(6) . . ?
C18B C17B H17C 119.3 . . ?
C16B C17B H17C 119.3 . . ?
C18A C17A C16A 121.4(7) . . ?
C18A C17A H17B 119.3 . . ?
C16A C17A H17B 119.3 . . ?
C16 C17 C18 121.6(6) . . ?
C16 C17 H17A 119.2 . . ?
C18 C17 H17A 119.2 . . ?
C18C C17C C16C 121.4(7) . . ?
C18C C17C H17D 119.3 . . ?
C16C C17C H17D 119.3 . . ?
C17B C18B C19B 118.8(6) . . ?
C17B C18B C21B 121.7(6) . . ?
C19B C18B C21B 119.5(6) . . ?
C17A C18A C19A 118.2(6) . . ?
C17A C18A C21A 120.6(7) . . ?
C19A C18A C21A 121.2(7) . . ?
C19 C18 C17 117.5(6) . . ?
C19 C18 C21 120.5(6) . . ?
C17 C18 C21 122.0(6) . . ?
C19C C18C C17C 117.2(6) . . ?
C19C C18C C21C 122.7(6) . . ?
C17C C18C C21C 120.1(6) . . ?
C18B C19B C20B 120.8(6) . . ?
C18B C19B H19C 119.6 . . ?
C20B C19B H19C 119.6 . . ?
C20A C19A C18A 121.7(7) . . ?
C20A C19A H19B 119.2 . . ?
C18A C19A H19B 119.2 . . ?
C18 C19 C20 120.9(6) . . ?
C18 C19 H19A 119.6 . . ?
C20 C19 H19A 119.6 . . ?
C18C C19C C20C 122.4(6) . . ?
C18C C19C H19D 118.8 . . ?
C20C C19C H19D 118.8 . . ?
C15B C20B C19B 119.6(6) . . ?
C15B C20B H20C 120.2 . . ?
C19B C20B H20C 120.2 . . ?
C19A C20A C15A 118.2(6) . . ?
C19A C20A H20B 120.9 . . ?
C15A C20A H20B 120.9 . . ?
C15 C20 C19 120.4(6) . . ?
C15 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C15C C20C C19C 118.7(6) . . ?
C15C C20C H20D 120.7 . . ?
C19C C20C H20D 120.7 . . ?
C18B C21B H21G 109.5 . . ?
C18B C21B H21H 109.5 . . ?
H21G C21B H21H 109.5 . . ?
C18B C21B H21I 109.5 . . ?
H21G C21B H21I 109.5 . . ?
H21H C21B H21I 109.5 . . ?
C18A C21A H21D 109.5 . . ?
C18A C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C18A C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18C C21C H21J 109.5 . . ?
C18C C21C H21K 109.5 . . ?
H21J C21C H21K 109.5 . . ?
C18C C21C H21L 109.5 . . ?
H21J C21C H21L 109.5 . . ?
H21K C21C H21L 109.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3B S1B O2B K1 -152.5(2) . . . 4_565 ?
N3B S1B O2B K1 -24.4(3) . . . 4_565 ?
C15B S1B O2B K1 93.6(3) . . . 4_565 ?
K3 S1B O2B K1 -129.6(3) . . . 4_565 ?
O3B S1B O2B K3 -22.9(3) . . . . ?
N3B S1B O2B K3 105.2(2) . . . . ?
C15B S1B O2B K3 -136.7(2) . . . . ?
K1 S1B O2B K3 129.6(3) 4_565 . . . ?
O3A S1A O2A K2 -17.0(2) . . . . ?
N3A S1A O2A K2 107.3(2) . . . . ?
C15A S1A O2A K2 -129.1(2) . . . . ?
K4 S1A O2A K2 10.0(3) 4_466 . . . ?
O2B S1B O3B K3 18.7(2) . . . . ?
N3B S1B O3B K3 -105.4(2) . . . . ?
C15B S1B O3B K3 131.2(2) . . . . ?
K1 S1B O3B K3 -10.7(3) 4_565 . . . ?
O2A S1A O3A K4 152.0(2) . . . 4_466 ?
N3A S1A O3A K4 22.9(3) . . . 4_466 ?
C15A S1A O3A K4 -94.9(3) . . . 4_466 ?
K2 S1A O3A K4 132.6(3) . . . 4_466 ?
O2A S1A O3A K2 19.3(3) . . . . ?
N3A S1A O3A K2 -109.7(2) . . . . ?
C15A S1A O3A K2 132.4(2) . . . . ?
K4 S1A O3A K2 -132.6(3) 4_466 . . . ?
O2 S1 O3 K2 -145.0(2) . . . 4_566 ?
N3 S1 O3 K2 -16.1(3) . . . 4_566 ?
C15 S1 O3 K2 100.4(2) . . . 4_566 ?
O2 S1 O3 K4 -26.4(3) . . . 1_456 ?
N3 S1 O3 K4 102.4(3) . . . 1_456 ?
C15 S1 O3 K4 -141.1(3) . . . 1_456 ?
K2 S1 O3 K4 118.5(3) 4_566 . . 1_456 ?
O2C S1C O3C K3 143.4(2) . . . 4_565 ?
N3C S1C O3C K3 15.1(3) . . . 4_565 ?
C15C S1C O3C K3 -103.5(2) . . . 4_565 ?
O2C S1C O3C K1 26.6(3) . . . 1_554 ?
N3C S1C O3C K1 -101.6(3) . . . 1_554 ?
C15C S1C O3C K1 139.8(3) . . . 1_554 ?
K3 S1C O3C K1 -116.7(3) 4_565 . . 1_554 ?
C1B N1B N2B C8B -171.4(6) . . . . ?
C1B N1B N2B K1 -22.9(6) . . . . ?
C1B N1B N2B K2 42.3(5) . . . . ?
C1A N1A N2A C8A 170.3(5) . . . . ?
C1A N1A N2A K3 -41.9(5) . . . 1_455 ?
C1A N1A N2A K4 24.9(6) . . . 1_455 ?
C1 N1 N2 C8 -167.3(5) . . . . ?
C1C N1C N2C C8C 169.3(5) . . . . ?
O2B S1B N3B C14B -175.5(4) . . . . ?
O3B S1B N3B C14B -48.6(5) . . . . ?
C15B S1B N3B C14B 71.7(5) . . . . ?
K3 S1B N3B C14B -122.8(4) . . . . ?
K1 S1B N3B C14B 168.9(5) 4_565 . . . ?
O3A S1A N3A C14A 171.2(4) . . . . ?
O2A S1A N3A C14A 44.1(5) . . . . ?
C15A S1A N3A C14A -76.2(5) . . . . ?
K2 S1A N3A C14A 115.6(4) . . . . ?
K4 S1A N3A C14A -175.0(5) 4_466 . . . ?
O3 S1 N3 C14 -174.2(4) . . . . ?
O2 S1 N3 C14 -45.5(5) . . . . ?
C15 S1 N3 C14 70.6(5) . . . . ?
K2 S1 N3 C14 171.5(5) 4_566 . . . ?
O3 S1 N3 K2 14.3(2) . . . 4_566 ?
O2 S1 N3 K2 142.9(2) . . . 4_566 ?
C15 S1 N3 K2 -101.0(2) . . . 4_566 ?
O3C S1C N3C C14C 172.8(4) . . . . ?
O2C S1C N3C C14C 45.2(5) . . . . ?
C15C S1C N3C C14C -71.9(5) . . . . ?
K3 S1C N3C C14C -173.4(5) 4_565 . . . ?
O3C S1C N3C K3 -13.8(3) . . . 4_565 ?
O2C S1C N3C K3 -141.4(2) . . . 4_565 ?
C15C S1C N3C K3 101.5(2) . . . 4_565 ?
K2 O1B C1B N1B -57.7(7) . . . . ?
K1 O1B C1B N1B 34.0(8) . . . . ?
K2 O1B C1B C2B 121.4(5) . . . . ?
K1 O1B C1B C2B -146.9(4) . . . . ?
K1 O1B C1B K2 91.8(4) . . . . ?
N2B N1B C1B O1B -0.7(9) . . . . ?
N2B N1B C1B C2B -179.9(5) . . . . ?
N2B N1B C1B K2 -41.1(5) . . . . ?
K3 O1A C1A N1A 57.3(7) 1_455 . . . ?
K4 O1A C1A N1A -36.3(8) 1_455 . . . ?
K3 O1A C1A C2A -123.6(5) 1_455 . . . ?
K4 O1A C1A C2A 142.7(4) 1_455 . . . ?
K4 O1A C1A K3 -93.6(4) 1_455 . . 1_455 ?
N2A N1A C1A O1A 0.9(9) . . . . ?
N2A N1A C1A C2A -178.2(5) . . . . ?
N2A N1A C1A K3 40.5(5) . . . 1_455 ?
K1 O1 C1 N1 -97.7(7) . . . . ?
K2 O1 C1 N1 53.0(10) . . . . ?
K1 O1 C1 C2 85.7(7) . . . . ?
K2 O1 C1 C2 -123.7(6) . . . . ?
N2 N1 C1 O1 -3.8(9) . . . . ?
N2 N1 C1 C2 173.0(5) . . . . ?
K4 O1C C1C N1C 101.1(7) . . . . ?
K3 O1C C1C N1C -51.2(10) . . . . ?
K4 O1C C1C C2C -81.4(7) . . . . ?
K3 O1C C1C C2C 126.4(6) . . . . ?
N2C N1C C1C O1C 1.3(9) . . . . ?
N2C N1C C1C C2C -176.4(5) . . . . ?
O1B C1B C2B C7B -148.3(6) . . . . ?
N1B C1B C2B C7B 30.9(8) . . . . ?
K2 C1B C2B C7B -85.3(7) . . . . ?
O1B C1B C2B C3B 32.1(9) . . . . ?
N1B C1B C2B C3B -148.7(6) . . . . ?
K2 C1B C2B C3B 95.1(6) . . . . ?
O1A C1A C2A C7A 161.0(6) . . . . ?
N1A C1A C2A C7A -19.9(9) . . . . ?
K3 C1A C2A C7A 99.5(7) 1_455 . . . ?
O1A C1A C2A C3A -17.5(9) . . . . ?
N1A C1A C2A C3A 161.7(6) . . . . ?
K3 C1A C2A C3A -79.0(7) 1_455 . . . ?
O1 C1 C2 C3 28.7(9) . . . . ?
N1 C1 C2 C3 -148.1(6) . . . . ?
O1 C1 C2 C7 -155.3(6) . . . . ?
N1 C1 C2 C7 27.9(9) . . . . ?
O1C C1C C2C C3C -19.2(9) . . . . ?
N1C C1C C2C C3C 158.5(6) . . . . ?
O1C C1C C2C C7C 161.0(6) . . . . ?
N1C C1C C2C C7C -21.3(9) . . . . ?
C7B C2B C3B C4B -0.9(9) . . . . ?
C1B C2B C3B C4B 178.7(6) . . . . ?
C7A C2A C3A C4A 1.2(10) . . . . ?
C1A C2A C3A C4A 179.7(6) . . . . ?
C7 C2 C3 C4 -1.9(11) . . . . ?
C1 C2 C3 C4 174.3(7) . . . . ?
C7C C2C C3C C4C 1.5(11) . . . . ?
C1C C2C C3C C4C -178.4(6) . . . . ?
C2B C3B C4B C5B 0.9(10) . . . . ?
C2A C3A C4A C5A 1.0(11) . . . . ?
C2 C3 C4 C5 3.4(13) . . . . ?
C2C C3C C4C C5C -0.8(12) . . . . ?
C3B C4B C5B C6B 1.2(11) . . . . ?
C3A C4A C5A C6A -2.2(12) . . . . ?
C3 C4 C5 C6 -2.0(13) . . . . ?
C3C C4C C5C C6C 0.0(12) . . . . ?
C4B C5B C6B C7B -3.3(10) . . . . ?
C4A C5A C6A C7A 1.1(11) . . . . ?
C4 C5 C6 C7 -0.9(13) . . . . ?
C4C C5C C6C C7C 0.2(12) . . . . ?
C5B C6B C7B C2B 3.3(10) . . . . ?
C3B C2B C7B C6B -1.2(9) . . . . ?
C1B C2B C7B C6B 179.2(6) . . . . ?
C3A C2A C7A C6A -2.3(9) . . . . ?
C1A C2A C7A C6A 179.3(6) . . . . ?
C5A C6A C7A C2A 1.2(10) . . . . ?
C5 C6 C7 C2 2.3(11) . . . . ?
C3 C2 C7 C6 -0.9(10) . . . . ?
C1 C2 C7 C6 -176.8(6) . . . . ?
C5C C6C C7C C2C 0.5(11) . . . . ?
C3C C2C C7C C6C -1.3(10) . . . . ?
C1C C2C C7C C6C 178.5(6) . . . . ?
N1B N2B C8B C9B 177.9(5) . . . . ?
K1 N2B C8B C9B 37.8(8) . . . . ?
K2 N2B C8B C9B -57.8(8) . . . . ?
N1A N2A C8A C9A -178.1(5) . . . . ?
K3 N2A C8A C9A 54.3(8) 1_455 . . . ?
K4 N2A C8A C9A -39.3(8) 1_455 . . . ?
N1 N2 C8 C9 175.1(5) . . . . ?
N1C N2C C8C C9C -176.7(5) . . . . ?
N2B C8B C9B C10B 9.8(9) . . . . ?
N2B C8B C9B C14B -168.9(6) . . . . ?
N2A C8A C9A C10A -9.5(9) . . . . ?
N2A C8A C9A C14A 167.0(6) . . . . ?
N2 C8 C9 C10 -18.7(9) . . . . ?
N2 C8 C9 C14 164.8(6) . . . . ?
N2C C8C C9C C10C 17.4(9) . . . . ?
N2C C8C C9C C14C -164.6(5) . . . . ?
C14B C9B C10B C11B 3.1(10) . . . . ?
C8B C9B C10B C11B -175.5(6) . . . . ?
C14A C9A C10A C11A -2.0(9) . . . . ?
C8A C9A C10A C11A 174.5(6) . . . . ?
C14 C9 C10 C11 -0.4(9) . . . . ?
C8 C9 C10 C11 -176.9(6) . . . . ?
C14 C9 C10 K4 98.9(5) . . . 4_466 ?
C8 C9 C10 K4 -77.6(6) . . . 4_466 ?
C14C C9C C10C C11C 0.1(9) . . . . ?
C8C C9C C10C C11C 178.1(6) . . . . ?
C9B C10B C11B C12B 0.8(10) . . . . ?
C9A C10A C11A C12A -2.7(10) . . . . ?
C9 C10 C11 C12 0.7(9) . . . . ?
K4 C10 C11 C12 -114.4(5) 4_466 . . . ?
C9C C10C C11C C12C -0.5(10) . . . . ?
C10B C11B C12B C13B -2.2(11) . . . . ?
C10A C11A C12A C13A 3.8(10) . . . . ?
C10 C11 C12 C13 -0.2(9) . . . . ?
C10C C11C C12C C13C -0.2(9) . . . . ?
C11B C12B C13B C14B -0.3(10) . . . . ?
C11A C12A C13A C14A -0.2(10) . . . . ?
C11 C12 C13 C14 -0.7(9) . . . . ?
C11C C12C C13C C14C 1.2(9) . . . . ?
C12B C13B C14B N3B -175.0(6) . . . . ?
C12B C13B C14B C9B 4.1(9) . . . . ?
S1B N3B C14B C13B -31.9(8) . . . . ?
S1B N3B C14B C9B 149.1(5) . . . . ?
C10B C9B C14B C13B -5.5(9) . . . . ?
C8B C9B C14B C13B 173.1(5) . . . . ?
C10B C9B C14B N3B 173.6(6) . . . . ?
C8B C9B C14B N3B -7.7(8) . . . . ?
C12A C13A C14A C9A -4.4(9) . . . . ?
C12A C13A C14A N3A 173.6(6) . . . . ?
C10A C9A C14A C13A 5.5(9) . . . . ?
C8A C9A C14A C13A -171.0(6) . . . . ?
C10A C9A C14A N3A -172.6(5) . . . . ?
C8A C9A C14A N3A 10.9(9) . . . . ?
S1A N3A C14A C13A 36.1(8) . . . . ?
S1A N3A C14A C9A -145.9(5) . . . . ?
C12 C13 C14 N3 -175.1(6) . . . . ?
C12 C13 C14 C9 1.0(9) . . . . ?
S1 N3 C14 C13 -26.4(8) . . . . ?
K2 N3 C14 C13 139.0(5) 4_566 . . . ?
S1 N3 C14 C9 157.5(4) . . . . ?
K2 N3 C14 C9 -37.1(9) 4_566 . . . ?
C10 C9 C14 C13 -0.4(8) . . . . ?
C8 C9 C14 C13 176.1(5) . . . . ?
C10 C9 C14 N3 176.0(5) . . . . ?
C8 C9 C14 N3 -7.4(8) . . . . ?
C12C C13C C14C N3C 176.6(6) . . . . ?
C12C C13C C14C C9C -1.5(9) . . . . ?
S1C N3C C14C C13C 31.7(8) . . . . ?
K3 N3C C14C C13C -137.1(5) 4_565 . . . ?
S1C N3C C14C C9C -150.1(5) . . . . ?
K3 N3C C14C C9C 41.0(9) 4_565 . . . ?
C10C C9C C14C C13C 0.9(8) . . . . ?
C8C C9C C14C C13C -177.1(5) . . . . ?
C10C C9C C14C N3C -177.4(5) . . . . ?
C8C C9C C14C N3C 4.7(8) . . . . ?
O2B S1B C15B C20B -86.3(5) . . . . ?
O3B S1B C15B C20B 154.8(5) . . . . ?
N3B S1B C15B C20B 29.2(6) . . . . ?
K3 S1B C15B C20B -132.3(4) . . . . ?
K1 S1B C15B C20B -46.9(5) 4_565 . . . ?
O2B S1B C15B C16B 87.4(5) . . . . ?
O3B S1B C15B C16B -31.5(5) . . . . ?
N3B S1B C15B C16B -157.1(5) . . . . ?
K3 S1B C15B C16B 41.5(6) . . . . ?
K1 S1B C15B C16B 126.9(5) 4_565 . . . ?
O3A S1A C15A C16A 95.4(5) . . . . ?
O2A S1A C15A C16A -146.1(5) . . . . ?
N3A S1A C15A C16A -19.5(6) . . . . ?
K2 S1A C15A C16A 146.3(4) . . . . ?
K4 S1A C15A C16A 58.2(5) 4_466 . . . ?
O3A S1A C15A C20A -75.7(5) . . . . ?
O2A S1A C15A C20A 42.8(5) . . . . ?
N3A S1A C15A C20A 169.4(5) . . . . ?
K2 S1A C15A C20A -24.8(6) . . . . ?
K4 S1A C15A C20A -112.9(5) 4_466 . . . ?
O3 S1 C15 C16 107.9(5) . . . . ?
O2 S1 C15 C16 -13.7(6) . . . . ?
N3 S1 C15 C16 -136.6(5) . . . . ?
K2 S1 C15 C16 160.4(4) 4_566 . . . ?
O3 S1 C15 C20 -73.6(5) . . . . ?
O2 S1 C15 C20 164.8(5) . . . . ?
N3 S1 C15 C20 41.9(6) . . . . ?
K2 S1 C15 C20 -21.1(5) 4_566 . . . ?
O3C S1C C15C C16C 66.6(6) . . . . ?
O2C S1C C15C C16C -173.6(5) . . . . ?
N3C S1C C15C C16C -49.9(6) . . . . ?
K3 S1C C15C C16C 12.7(6) 4_565 . . . ?
O3C S1C C15C C20C -112.5(5) . . . . ?
O2C S1C C15C C20C 7.3(6) . . . . ?
N3C S1C C15C C20C 131.1(5) . . . . ?
K3 S1C C15C C20C -166.4(4) 4_565 . . . ?
C20B C15B C16B C17B 0.3(9) . . . . ?
S1B C15B C16B C17B -173.4(5) . . . . ?
C20A C15A C16A C17A 0.2(9) . . . . ?
S1A C15A C16A C17A -170.7(5) . . . . ?
C20 C15 C16 C17 2.5(9) . . . . ?
S1 C15 C16 C17 -179.1(5) . . . . ?
C20C C15C C16C C17C 1.4(10) . . . . ?
S1C C15C C16C C17C -177.6(6) . . . . ?
C15B C16B C17B C18B 1.8(10) . . . . ?
C15A C16A C17A C18A 1.5(10) . . . . ?
C15 C16 C17 C18 -1.9(10) . . . . ?
C15C C16C C17C C18C -1.5(12) . . . . ?
C16B C17B C18B C19B -3.7(10) . . . . ?
C16B C17B C18B C21B 178.4(6) . . . . ?
C16A C17A C18A C19A -2.7(10) . . . . ?
C16A C17A C18A C21A 177.3(6) . . . . ?
C16 C17 C18 C19 -0.5(10) . . . . ?
C16 C17 C18 C21 179.4(6) . . . . ?
C16C C17C C18C C19C 0.2(11) . . . . ?
C16C C17C C18C C21C 179.8(7) . . . . ?
C17B C18B C19B C20B 3.7(10) . . . . ?
C21B C18B C19B C20B -178.4(6) . . . . ?
C17A C18A C19A C20A 2.2(10) . . . . ?
C21A C18A C19A C20A -177.7(6) . . . . ?
C17 C18 C19 C20 2.3(10) . . . . ?
C21 C18 C19 C20 -177.6(6) . . . . ?
C17C C18C C19C C20C 1.1(10) . . . . ?
C21C C18C C19C C20C -178.4(6) . . . . ?
C16B C15B C20B C19B -0.3(9) . . . . ?
S1B C15B C20B C19B 173.4(5) . . . . ?
C18B C19B C20B C15B -1.7(10) . . . . ?
C18A C19A C20A C15A -0.6(10) . . . . ?
C16A C15A C20A C19A -0.7(9) . . . . ?
S1A C15A C20A C19A 170.4(5) . . . . ?
C16 C15 C20 C19 -0.7(9) . . . . ?
S1 C15 C20 C19 -179.2(5) . . . . ?
C18 C19 C20 C15 -1.8(10) . . . . ?
C16C C15C C20C C19C -0.2(9) . . . . ?
S1C C15C C20C C19C 178.9(5) . . . . ?
C18C C19C C20C C15C -1.2(10) . . . . ?

_refine_diff_density_max         1.390
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.119

_shelxl_version_number           2014/6

