# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_jhl180411I
_database_code_depnum_ccdc_archive 'CCDC 1950173'
loop_
_audit_author_name
_audit_author_address
'Zdenka Ruzickova'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2019-08-29 deposited with the CCDC.	2019-10-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H59 B20 I18 K N5 O7.50'
_chemical_formula_weight         3005.20

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'
I I -0.4742 1.8119 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   10.1189(10)
_cell_length_b                   20.238(2)
_cell_length_c                   22.110(3)
_cell_angle_alpha                64.047(3)
_cell_angle_beta                 88.647(3)
_cell_angle_gamma                82.635(3)
_cell_volume                     4035.0(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9716
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      29.53

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.474
_exptl_crystal_F_000             2670
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.630
_exptl_crystal_size_mid          0.402
_exptl_crystal_size_min          0.198
_exptl_absorpt_coefficient_mu    6.984
_shelx_estimated_absorpt_T_min   0.096
_shelx_estimated_absorpt_T_max   0.338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0540
_exptl_absorpt_correction_T_max  0.1656
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.326
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            173594
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.190
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             19483
_reflns_number_gt                15564
_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 Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0401P)²+36.9667P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19483
_refine_ls_number_parameters     722
_refine_ls_number_restraints     148
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1041
_refine_ls_wR_factor_gt          0.0973
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_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
I1 I 1.07141(5) 0.21779(3) 0.61918(3) 0.03821(12) Uani 1 1 d . . . . .
I3 I 0.70559(5) 0.34477(3) 0.56692(3) 0.03420(11) Uani 1 1 d . . . . .
I4 I 0.80907(5) 0.13124(3) 0.76749(2) 0.03402(11) Uani 1 1 d . . . . .
I5 I 1.01879(5) 0.00383(3) 0.64738(3) 0.03381(11) Uani 1 1 d . . . . .
I6 I 0.53241(6) 0.27293(3) 0.44615(3) 0.04236(13) Uani 1 1 d . . . . .
I7 I 0.44580(4) 0.20972(3) 0.67748(3) 0.03061(10) Uani 1 1 d . . . . .
I8 I 0.66936(5) -0.02909(3) 0.73568(2) 0.03063(10) Uani 1 1 d . . . . .
I9 I 0.74188(6) 0.04566(3) 0.49891(3) 0.03937(12) Uani 1 1 d . . . . .
I10 I 0.3841(6) 0.0776(2) 0.5861(2) 0.0274(6) Uani 0.77(3) 1 d . . P A 1
I10" I 0.4045(18) 0.0829(7) 0.5752(12) 0.040(2) Uani 0.23(3) 1 d . . P A 2
O1 O 0.9847(9) 0.2201(6) 0.3495(4) 0.060(2) Uani 0.729(8) 1 d . . P B 1
H1A H 1.015833 0.242963 0.311409 0.089 Uiso 0.729(8) 1 calc R U P B 1
O3S O 0.9264(11) 0.3570(6) 0.4365(6) 0.076(3) Uani 0.729(8) 1 d . U P B 1
H3SA H 0.981300 0.331610 0.420930 0.113 Uiso 0.7294 1 d . U P B 1
H3SB H 0.861650 0.377280 0.405210 0.113 Uiso 0.7294 1 d . U P B 1
O1S O 0.8459(12) 0.3715(8) 0.3203(7) 0.080(4) Uani 0.729(8) 1 d . U P B 1
H1SC H 0.842597 0.411861 0.282689 0.120 Uiso 0.729(8) 1 d DR U P B 1
H1SD H 0.776617 0.351321 0.316779 0.120 Uiso 0.729(8) 1 d DR U P B 1
O1* O 1.090(2) 0.2775(17) 0.3923(12) 0.060(2) Uani 0.271(8) 1 d . . P B 2
H1*A H 1.069018 0.308242 0.352428 0.089 Uiso 0.271(8) 1 calc R U P B 2
O6S O 0.952(2) 0.3851(14) 0.1863(10) 0.051(7) Uani 0.271(8) 1 d . . P B 2
H6SA H 1.014320 0.354050 0.181540 0.077 Uiso 0.2706 1 d . U P B 2
H6SB H 0.921380 0.418170 0.145710 0.077 Uiso 0.2706 1 d . U P B 2
O1S' O 0.824(4) 0.368(3) 0.297(2) 0.080(4) Uani 0.271(8) 1 d . U P B 2
H1SA H 0.889670 0.369300 0.335750 0.120 Uiso 0.2706 1 d . U P B 2
H1SB H 0.911690 0.416500 0.270140 0.120 Uiso 0.2706 1 d . U P B 2
N1 N 0.8832(6) 0.2107(4) 0.4719(3) 0.0315(13) Uani 1 1 d D . . . .
H1 H 0.828(7) 0.211(5) 0.440(3) 0.047 Uiso 1 1 d D U . . .
H2 H 0.885(9) 0.2596(14) 0.460(5) 0.047 Uiso 1 1 d D U . . .
N2 N 1.2835(7) 0.2096(4) 0.3379(3) 0.0390(16) Uani 1 1 d . . . . .
H2A H 1.254218 0.253056 0.304941 0.047 Uiso 1 1 calc R U . . .
C2 C 1.0763(8) 0.2131(5) 0.4000(4) 0.0367(17) Uani 1 1 d . . . . .
H2B H 1.092033 0.263392 0.393871 0.044 Uiso 0.271(8) 1 calc R U P B 1
H2C H 1.014187 0.216661 0.363900 0.044 Uiso 0.729(8) 1 calc R U P B 2
C3 C 1.2067(9) 0.1688(5) 0.3990(4) 0.044(2) Uani 1 1 d . . . . .
H3A H 1.261138 0.157111 0.439871 0.053 Uiso 1 1 calc R U . . .
H3B H 1.189399 0.121384 0.399759 0.053 Uiso 1 1 calc R U . . .
C4 C 1.4163(9) 0.1667(5) 0.3406(5) 0.048(2) Uani 1 1 d D . . . .
H4A H 1.407993 0.115106 0.349307 0.058 Uiso 0.292(15) 1 calc R U P C 1
H4B H 1.476786 0.166086 0.375454 0.058 Uiso 0.292(15) 1 calc R U P C 1
H4C H 1.463995 0.156119 0.383098 0.058 Uiso 0.708(15) 1 calc R U P C 2
H4D H 1.402133 0.118555 0.341999 0.058 Uiso 0.708(15) 1 calc R U P C 2
C5 C 1.466(4) 0.212(3) 0.2677(16) 0.054(4) Uani 0.292(15) 1 d D U P C 1
H5A H 1.393797 0.218226 0.235484 0.065 Uiso 0.292(15) 1 calc R U P C 1
H5B H 1.475361 0.262240 0.262983 0.065 Uiso 0.292(15) 1 calc R U P C 1
C6 C 1.597(3) 0.183(2) 0.2448(17) 0.053(3) Uani 0.292(15) 1 d D U P C 1
H6A H 1.587257 0.136569 0.241336 0.063 Uiso 0.292(15) 1 calc R U P C 1
H6B H 1.621050 0.220155 0.200382 0.063 Uiso 0.292(15) 1 calc R U P C 1
C7 C 1.703(5) 0.169(3) 0.299(3) 0.096(6) Uani 0.292(15) 1 d D U P C 1
H7A H 1.757377 0.120699 0.310690 0.144 Uiso 0.292(15) 1 calc R U P C 1
H7B H 1.659177 0.167822 0.339491 0.144 Uiso 0.292(15) 1 calc R U P C 1
H7C H 1.760243 0.208057 0.282249 0.144 Uiso 0.292(15) 1 calc R U P C 1
C5* C 1.5030(13) 0.2035(12) 0.2838(8) 0.054(4) Uani 0.708(15) 1 d D U P C 2
H5*A H 1.518907 0.251432 0.282456 0.065 Uiso 0.708(15) 1 calc R U P C 2
H5*B H 1.456314 0.214157 0.241098 0.065 Uiso 0.708(15) 1 calc R U P C 2
C6* C 1.6380(14) 0.1562(8) 0.2895(7) 0.053(3) Uani 0.708(15) 1 d D U P C 2
H6*A H 1.686713 0.147393 0.331194 0.063 Uiso 0.708(15) 1 calc R U P C 2
H6*B H 1.622357 0.107481 0.292707 0.063 Uiso 0.708(15) 1 calc R U P C 2
C7* C 1.722(2) 0.1929(12) 0.2303(10) 0.096(6) Uani 0.708(15) 1 d D U P C 2
H7*A H 1.806691 0.161159 0.235743 0.144 Uiso 0.708(15) 1 calc R U P C 2
H7*B H 1.674660 0.200827 0.189016 0.144 Uiso 0.708(15) 1 calc R U P C 2
H7*C H 1.738988 0.240721 0.227486 0.144 Uiso 0.708(15) 1 calc R U P C 2
C1 C 1.0173(8) 0.1714(5) 0.4693(4) 0.0403(19) Uani 1 1 d . . . . .
H1C H 1.008882 0.120093 0.477035 0.048 Uiso 1 1 calc R U . . .
H1D H 1.077469 0.168874 0.505083 0.048 Uiso 1 1 calc R U . . .
I1' I 0.25953(4) 0.70678(3) -0.00165(3) 0.03564(11) Uani 1 1 d . . . . .
I3' I -0.05240(6) 0.59469(3) -0.00321(4) 0.04944(15) Uani 1 1 d . . . . .
I4' I -0.03459(5) 0.84812(3) -0.13090(2) 0.03309(11) Uani 1 1 d . . . . .
I5' I 0.10900(4) 0.86816(3) 0.05963(2) 0.02560(9) Uani 1 1 d . . . . .
I6' I -0.26620(7) 0.58375(3) 0.15787(3) 0.05271(17) Uani 1 1 d . . . . .
I7' I -0.37013(5) 0.75353(3) -0.07274(3) 0.04008(13) Uani 1 1 d . . . . .
I8' I -0.25568(5) 0.94347(2) -0.03316(2) 0.02960(10) Uani 1 1 d . . . . .
I9' I -0.14605(5) 0.76195(3) 0.20452(2) 0.02765(10) Uani 1 1 d . . . . .
I10' I -0.48881(4) 0.79342(3) 0.09123(3) 0.03547(11) Uani 1 1 d . . . . .
K2 K 0.5456(6) 0.4391(3) 0.2677(3) 0.0803(17) Uani 0.5 1 d D . P . .
K1 K 0.2836(5) 0.3793(3) 0.3083(2) 0.0698(15) Uani 0.5 1 d . . P B .
O1" O 0.3167(15) 0.5518(9) 0.2056(8) 0.072(3) Uani 0.5 1 d . . P B 2
H1" H 0.342120 0.579940 0.167611 0.108 Uiso 0.5 1 calc R U P B 2
O1' O 0.1829(15) 0.5647(9) 0.2956(7) 0.072(3) Uani 0.5 1 d . . P B 1
H1'A H 0.226903 0.528673 0.327346 0.108 Uiso 0.5 1 calc R U P B 1
N1' N 0.0655(7) 0.6333(4) 0.1637(3) 0.0307(13) Uani 1 1 d . . . . .
H2' H 0.086(9) 0.597(5) 0.159(5) 0.037 Uiso 1 1 d . U . . .
H1' H 0.018(9) 0.608(5) 0.197(5) 0.037 Uiso 1 1 d . U . . .
N2' N 0.4748(7) 0.5647(4) 0.3092(4) 0.0457(17) Uani 1 1 d . . . . .
H2'A H 0.424596 0.543578 0.351577 0.055 Uiso 1 1 calc R U . . .
C1' C 0.1826(8) 0.6590(4) 0.1826(4) 0.0364(17) Uani 1 1 d . . . . .
H1'C H 0.151418 0.698368 0.196706 0.044 Uiso 1 1 calc R U . . .
H1'D H 0.238599 0.680148 0.143105 0.044 Uiso 1 1 calc R U . . .
C2' C 0.2655(8) 0.5948(5) 0.2401(4) 0.0390(18) Uani 1 1 d . . . . .
H2'B H 0.300985 0.555820 0.225416 0.047 Uiso 0.5 1 calc R U P B 1
H2'C H 0.211535 0.567176 0.279515 0.047 Uiso 0.5 1 calc R U P B 2
C3' C 0.3803(8) 0.6252(5) 0.2582(4) 0.0402(18) Uani 1 1 d . . . . .
H3'A H 0.428795 0.652517 0.217116 0.048 Uiso 1 1 calc R U . . .
H3'B H 0.344426 0.660589 0.276278 0.048 Uiso 1 1 calc R U . . .
C4' C 0.5902(8) 0.5949(5) 0.3254(5) 0.046(2) Uani 1 1 d D . . . .
H4'A H 0.557346 0.639361 0.332047 0.055 Uiso 0.387(18) 1 calc R U P D 1
H4'B H 0.651555 0.609483 0.287491 0.055 Uiso 0.387(18) 1 calc R U P D 1
H4'C H 0.556511 0.624392 0.349624 0.055 Uiso 0.613(18) 1 calc R U P D 2
H4'D H 0.625870 0.629031 0.282530 0.055 Uiso 0.613(18) 1 calc R U P D 2
C5' C 0.665(3) 0.5349(19) 0.3900(15) 0.061(5) Uani 0.387(18) 1 d D U P D 1
H5'A H 0.706362 0.492942 0.381393 0.073 Uiso 0.387(18) 1 calc R U P D 1
H5'B H 0.600835 0.516028 0.426207 0.073 Uiso 0.387(18) 1 calc R U P D 1
C6' C 0.776(4) 0.567(3) 0.413(3) 0.113(8) Uani 0.387(18) 1 d D U P D 1
H6'A H 0.754995 0.620833 0.401195 0.135 Uiso 0.387(18) 1 calc R U P D 1
H6'B H 0.803623 0.538612 0.461468 0.135 Uiso 0.387(18) 1 calc R U P D 1
C7' C 0.871(5) 0.550(3) 0.365(3) 0.135(9) Uani 0.387(18) 1 d D U P D 1
H7'A H 0.957765 0.565047 0.368016 0.203 Uiso 0.387(18) 1 calc R U P D 1
H7'B H 0.881187 0.496654 0.378190 0.203 Uiso 0.387(18) 1 calc R U P D 1
H7'C H 0.833534 0.577225 0.319126 0.203 Uiso 0.387(18) 1 calc R U P D 1
C5" C 0.7031(16) 0.5379(11) 0.3670(11) 0.061(5) Uani 0.613(18) 1 d D U P D 2
H5"A H 0.741375 0.508703 0.343197 0.073 Uiso 0.613(18) 1 calc R U P D 2
H5"B H 0.670976 0.503579 0.410779 0.073 Uiso 0.613(18) 1 calc R U P D 2
C6" C 0.811(3) 0.5811(16) 0.3781(16) 0.113(8) Uani 0.613(18) 1 d D U P D 2
H6"A H 0.856118 0.606640 0.335401 0.135 Uiso 0.613(18) 1 calc R U P D 2
H6"B H 0.766732 0.619363 0.391049 0.135 Uiso 0.613(18) 1 calc R U P D 2
C7" C 0.916(3) 0.5293(18) 0.4330(16) 0.135(9) Uani 0.613(18) 1 d D U P D 2
H7"A H 0.980983 0.558251 0.438467 0.203 Uiso 0.613(18) 1 calc R U P D 2
H7"B H 0.871545 0.504695 0.475601 0.203 Uiso 0.613(18) 1 calc R U P D 2
H7"C H 0.960891 0.491977 0.419978 0.203 Uiso 0.613(18) 1 calc R U P D 2
B1 B 0.8892(7) 0.1800(4) 0.6091(4) 0.0236(15) Uani 1 1 d . . . . .
B2 B 0.8164(8) 0.1799(4) 0.5399(4) 0.0231(15) Uani 1 1 d . . . . .
B3 B 0.7333(7) 0.2280(4) 0.5876(4) 0.0206(14) Uani 1 1 d . . . . .
B4 B 0.7741(7) 0.1439(4) 0.6669(4) 0.0207(14) Uani 1 1 d . . . . .
B5 B 0.8585(7) 0.0956(4) 0.6188(4) 0.0212(14) Uani 1 1 d . . . . .
B6 B 0.6351(7) 0.1953(4) 0.5412(4) 0.0216(14) Uani 1 1 d . . . . .
B7 B 0.6044(7) 0.1707(4) 0.6291(3) 0.0185(13) Uani 1 1 d . . . . .
B8 B 0.6927(7) 0.0766(4) 0.6516(3) 0.0187(13) Uani 1 1 d . . . . .
B9 B 0.7226(7) 0.1030(4) 0.5624(4) 0.0210(14) Uani 1 1 d . . . . .
B10 B 0.5708(7) 0.1179(4) 0.5913(4) 0.0226(15) Uani 1 1 d . . . . .
B1' B 0.0582(7) 0.7270(4) 0.0250(4) 0.0224(14) Uani 1 1 d . . . . .
B2' B -0.0157(7) 0.6925(4) 0.0989(4) 0.0218(14) Uani 1 1 d . . . . .
B3' B -0.0770(7) 0.6855(4) 0.0250(4) 0.0231(15) Uani 1 1 d . . . . .
B4' B -0.0705(7) 0.7847(4) -0.0253(4) 0.0207(14) Uani 1 1 d . . . . .
B5' B -0.0103(7) 0.7920(4) 0.0497(3) 0.0181(13) Uani 1 1 d . . . . .
B6' B -0.1918(8) 0.6854(4) 0.0892(4) 0.0262(16) Uani 1 1 d . . . . .
B7' B -0.2302(7) 0.7510(4) 0.0013(4) 0.0219(14) Uani 1 1 d . . . . .
B8' B -0.1843(7) 0.8260(4) 0.0178(3) 0.0177(13) Uani 1 1 d . . . . .
B9' B -0.1451(7) 0.7591(4) 0.1075(4) 0.0209(14) Uani 1 1 d . . . . .
B10' B -0.2892(7) 0.7670(4) 0.0668(4) 0.0216(14) Uani 1 1 d . . . . .
N3 N 0.7075(6) 0.0023(3) 0.1507(3) 0.0289(13) Uani 1 1 d . . . . .
C8 C 0.6577(11) 0.0816(5) 0.1121(6) 0.059(3) Uani 1 1 d . . . . .
H8A H 0.572744 0.093068 0.129942 0.088 Uiso 1 1 calc R U . . .
H8B H 0.644346 0.092938 0.064673 0.088 Uiso 1 1 calc R U . . .
H8C H 0.722799 0.111486 0.116175 0.088 Uiso 1 1 calc R U . . .
C9 C 0.8381(8) -0.0174(5) 0.1253(5) 0.0404(19) Uani 1 1 d . . . . .
H9A H 0.868846 -0.070281 0.151680 0.061 Uiso 1 1 calc R U . . .
H9B H 0.904095 0.011783 0.129897 0.061 Uiso 1 1 calc R U . . .
H9C H 0.826685 -0.006436 0.077862 0.061 Uiso 1 1 calc R U . . .
C10 C 0.6095(8) -0.0423(5) 0.1434(5) 0.0396(18) Uani 1 1 d . . . . .
H10A H 0.527158 -0.034891 0.165193 0.059 Uiso 1 1 calc R U . . .
H10B H 0.646307 -0.094828 0.164700 0.059 Uiso 1 1 calc R U . . .
H10C H 0.590076 -0.026593 0.095524 0.059 Uiso 1 1 calc R U . . .
C11 C 0.7284(10) -0.0172(6) 0.2235(4) 0.054(2) Uani 1 1 d . . . . .
H11A H 0.645356 -0.002737 0.240916 0.082 Uiso 1 1 calc R U . . .
H11B H 0.798782 0.009212 0.228684 0.082 Uiso 1 1 calc R U . . .
H11C H 0.754754 -0.070715 0.248581 0.082 Uiso 1 1 calc R U . . .
O2S O 0.6271(9) 0.5352(6) 0.5571(4) 0.063(4) Uani 0.5 1 d D . P . .
H2SA H 0.688469 0.564305 0.524598 0.094 Uiso 0.5 1 d D U P . .
H2SB H 0.689097 0.518774 0.592175 0.094 Uiso 0.5 1 d D U P . .
O5S O 0.1439(10) 0.4883(7) 0.1696(5) 0.079(5) Uani 0.5 1 d D U P . .
H5SA H 0.220060 0.508140 0.158980 0.119 Uiso 0.5 1 d D U P . .
H5SB H 0.104210 0.508330 0.128100 0.119 Uiso 0.5 1 d D U P . .
O4S O 0.1365(16) 0.2547(9) 0.2200(7) 0.069(4) Uani 0.5 1 d . U P . .
H4SA H 0.133750 0.300810 0.187190 0.104 Uiso 0.5 1 d . U P . .
H4SB H 0.139460 0.228310 0.197570 0.104 Uiso 0.5 1 d . U P . .
O7S O 0.200(3) 0.3708(15) 0.4627(13) 0.127(6) Uani 0.5 1 d . U P E 1
H7SC H 0.235660 0.325010 0.484330 0.191 Uiso 0.5 1 d . U P F 1
H7SD H 0.174550 0.371310 0.422660 0.191 Uiso 0.5 1 d . U P G 1
O7S' O 0.174(3) 0.4215(15) 0.3921(13) 0.127(6) Uani 0.5 1 d . U P B 2
H7SA H 0.222910 0.447960 0.402000 0.191 Uiso 0.5 1 d . U P H 2
H7SB H 0.173420 0.381230 0.433480 0.191 Uiso 0.5 1 d . U P I 2
O8S O 0.663(4) 0.573(2) 0.870(2) 0.217(12) Uani 0.5 1 d . U P J 1
H8SA H 0.743420 0.556760 0.884230 0.326 Uiso 0.5 1 d . U P K 1
H8SB H 0.660560 0.587790 0.824800 0.326 Uiso 0.5 1 d . U P L 1
O8S' O 0.497(4) 0.543(2) 0.925(2) 0.217(12) Uani 0.5 1 d . U P M 2
H8SD H 0.495770 0.522790 0.970270 0.326 Uiso 0.5 1 d . U P N 2
H8SC H 0.412910 0.553820 0.910850 0.326 Uiso 0.5 1 d . U P O 2


_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
I1 B1 2.137(7) . ?
I3 B3 2.182(7) . ?
I4 B4 2.156(7) . ?
I5 B5 2.175(7) . ?
I6 B6 2.182(7) . ?
I6 K1 3.673(4) . ?
I6 K2 3.921(5) . ?
I7 B7 2.163(7) . ?
I8 B8 2.172(7) . ?
I9 B9 2.172(7) . ?
I10 B10 2.176(9) . ?
I10" B10 2.005(16) . ?
O1 C2 1.416(12) . ?
O1 H1A 0.8400 . ?
O3S H3SA 0.8734 . ?
O3S H3SB 0.8829 . ?
O1S K2 3.189(12) . ?
O1S H1SC 0.8721 . ?
O1S H1SD 0.8767 . ?
O1* C2 1.27(3) . ?
O1* K1 3.01(3) 1_655 ?
O1* H1*A 0.8400 . ?
O6S H6SA 0.8705 . ?
O6S H6SB 0.8850 . ?
O1S' K2 2.94(4) . ?
O1S' H1SA 1.1117 . ?
O1S' H1SB 1.3419 . ?
N1 C1 1.495(10) . ?
N1 B2 1.532(9) . ?
N1 H1 0.909(10) . ?
N1 H2 0.909(10) . ?
N2 C4 1.491(11) . ?
N2 C3 1.499(10) . ?
N2 K1 3.202(9) 1_655 ?
N2 H2A 0.8800 . ?
C2 C3 1.503(11) . ?
C2 C1 1.538(10) . ?
C2 H2B 1.0000 . ?
C2 H2C 1.0000 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5* 1.482(16) . ?
C4 C5 1.57(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 H4C 0.9900 . ?
C4 H4D 0.9900 . ?
C5 C6 1.55(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.54(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C5* C6* 1.539(18) . ?
C5* H5*A 0.9900 . ?
C5* H5*B 0.9900 . ?
C6* C7* 1.497(19) . ?
C6* H6*A 0.9900 . ?
C6* H6*B 0.9900 . ?
C7* H7*A 0.9800 . ?
C7* H7*B 0.9800 . ?
C7* H7*C 0.9800 . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
I1' B1' 2.146(7) . ?
I3' B3' 2.171(7) . ?
I4' B4' 2.166(7) . ?
I5' B5' 2.160(7) . ?
I6' B6' 2.172(7) . ?
I6' K2 3.617(5) 1_455 ?
I7' B7' 2.170(7) . ?
I8' B8' 2.167(7) . ?
I9' B9' 2.170(7) . ?
I10' B10' 2.141(7) . ?
K2 O1" 2.916(17) . ?
K2 K1 3.010(8) . ?
K2 N2' 3.060(10) . ?
K2 H1SC 2.9844 . ?
K2 H1SD 2.6768 . ?
K1 O7S' 2.54(3) . ?
K1 O5S 3.122(10) . ?
K1 O1" 3.282(16) . ?
K1 H7SD 2.6818 . ?
K1 H7SA 2.9730 . ?
K1 H7SB 2.9734 . ?
O1" C2' 1.432(19) . ?
O1" H1" 0.8400 . ?
O1' C2' 1.416(17) . ?
O1' H1'A 0.8400 . ?
N1' C1' 1.490(10) . ?
N1' B2' 1.571(10) . ?
N1' H2' 0.79(9) . ?
N1' H1' 0.87(9) . ?
N2' C3' 1.493(10) . ?
N2' C4' 1.502(11) . ?
N2' H2'A 1.0000 . ?
C1' C2' 1.527(11) . ?
C1' H1'C 0.9900 . ?
C1' H1'D 0.9900 . ?
C2' C3' 1.521(12) . ?
C2' H2'B 1.0000 . ?
C2' H2'C 1.0000 . ?
C3' H3'A 0.9900 . ?
C3' H3'B 0.9900 . ?
C4' C5" 1.505(17) . ?
C4' C5' 1.54(2) . ?
C4' H4'A 0.9900 . ?
C4' H4'B 0.9900 . ?
C4' H4'C 0.9900 . ?
C4' H4'D 0.9900 . ?
C5' C6' 1.57(3) . ?
C5' H5'A 0.9900 . ?
C5' H5'B 0.9900 . ?
C6' C7' 1.54(3) . ?
C6' H6'A 0.9900 . ?
C6' H6'B 0.9900 . ?
C7' H7'A 0.9800 . ?
C7' H7'B 0.9800 . ?
C7' H7'C 0.9800 . ?
C5" C6" 1.57(2) . ?
C5" H5"A 0.9900 . ?
C5" H5"B 0.9900 . ?
C6" C7" 1.53(2) . ?
C6" H6"A 0.9900 . ?
C6" H6"B 0.9900 . ?
C7" H7"A 0.9800 . ?
C7" H7"B 0.9800 . ?
C7" H7"C 0.9800 . ?
B1 B4 1.689(10) . ?
B1 B5 1.693(11) . ?
B1 B3 1.702(10) . ?
B1 B2 1.714(11) . ?
B2 B9 1.802(10) . ?
B2 B6 1.823(11) . ?
B2 B5 1.839(11) . ?
B2 B3 1.846(10) . ?
B3 B6 1.813(10) . ?
B3 B7 1.814(10) . ?
B3 B4 1.840(11) . ?
B4 B8 1.833(10) . ?
B4 B7 1.837(10) . ?
B4 B5 1.863(10) . ?
B5 B9 1.825(10) . ?
B5 B8 1.831(10) . ?
B6 B10 1.676(10) . ?
B6 B7 1.812(10) . ?
B6 B9 1.822(10) . ?
B7 B10 1.685(10) . ?
B7 B8 1.851(10) . ?
B8 B10 1.683(9) . ?
B8 B9 1.831(10) . ?
B9 B10 1.692(10) . ?
B1' B2' 1.670(10) . ?
B1' B4' 1.685(10) . ?
B1' B3' 1.693(10) . ?
B1' B5' 1.700(10) . ?
B2' B9' 1.824(10) . ?
B2' B3' 1.828(11) . ?
B2' B5' 1.829(10) . ?
B2' B6' 1.831(11) . ?
B3' B6' 1.812(11) . ?
B3' B7' 1.827(11) . ?
B3' B4' 1.829(11) . ?
B4' B7' 1.819(10) . ?
B4' B8' 1.825(10) . ?
B4' B5' 1.851(10) . ?
B5' B9' 1.828(10) . ?
B5' B8' 1.843(10) . ?
B6' B10' 1.682(11) . ?
B6' B9' 1.825(10) . ?
B6' B7' 1.826(11) . ?
B7' B10' 1.696(10) . ?
B7' B8' 1.824(10) . ?
B8' B10' 1.693(10) . ?
B8' B9' 1.863(10) . ?
B9' B10' 1.685(10) . ?
N3 C8 1.474(10) . ?
N3 C10 1.479(10) . ?
N3 C11 1.493(10) . ?
N3 C9 1.498(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
O2S H2SA 0.9757 . ?
O2S H2SB 0.9211 . ?
O5S H5SA 0.8939 . ?
O5S H5SB 0.9051 . ?
O4S H4SA 0.8943 . ?
O4S H4SB 0.8719 . ?
O7S H7SC 0.8656 . ?
O7S H7SD 0.9230 . ?
O7S' H7SA 0.8707 . ?
O7S' H7SB 0.9213 . ?
O8S H8SA 0.8504 . ?
O8S H8SB 0.9081 . ?
O8S' H8SD 0.8913 . ?
O8S' H8SC 0.8790 . ?

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
B6 I6 K1 164.8(2) . . ?
B6 I6 K2 148.6(2) . . ?
K1 I6 K2 46.56(12) . . ?
C2 O1 H1A 109.5 . . ?
H3SA O3S H3SB 103.1 . . ?
K2 O1S H1SC 68.7 . . ?
K2 O1S H1SD 47.6 . . ?
H1SC O1S H1SD 103.7 . . ?
C2 O1* K1 129.5(14) . 1_655 ?
C2 O1* H1*A 109.5 . . ?
K1 O1* H1*A 59.9 1_655 . ?
H6SA O6S H6SB 108.1 . . ?
K2 O1S' H1SA 123.5 . . ?
K2 O1S' H1SB 112.5 . . ?
H1SA O1S' H1SB 67.5 . . ?
C1 N1 B2 116.1(6) . . ?
C1 N1 H1 109(6) . . ?
B2 N1 H1 109(6) . . ?
C1 N1 H2 113(6) . . ?
B2 N1 H2 106(6) . . ?
H1 N1 H2 103(8) . . ?
C4 N2 C3 110.8(7) . . ?
C4 N2 K1 116.3(5) . 1_655 ?
C3 N2 K1 111.8(5) . 1_655 ?
C4 N2 H2A 124.6 . . ?
C3 N2 H2A 124.6 . . ?
K1 N2 H2A 44.2 1_655 . ?
O1* C2 C3 112.4(13) . . ?
O1 C2 C3 111.8(8) . . ?
O1* C2 C1 108.5(12) . . ?
O1 C2 C1 108.7(7) . . ?
C3 C2 C1 107.3(7) . . ?
O1 C2 H2B 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
O1* C2 H2C 109.5 . . ?
C3 C2 H2C 109.5 . . ?
C1 C2 H2C 109.5 . . ?
N2 C3 C2 112.1(7) . . ?
N2 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
N2 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C5* C4 N2 115.3(10) . . ?
N2 C4 C5 101.5(16) . . ?
N2 C4 H4A 111.5 . . ?
C5 C4 H4A 111.5 . . ?
N2 C4 H4B 111.5 . . ?
C5 C4 H4B 111.5 . . ?
H4A C4 H4B 109.3 . . ?
C5* C4 H4C 108.4 . . ?
N2 C4 H4C 108.4 . . ?
C5* C4 H4D 108.4 . . ?
N2 C4 H4D 108.4 . . ?
H4C C4 H4D 107.5 . . ?
C6 C5 C4 120(3) . . ?
C6 C5 H5A 107.3 . . ?
C4 C5 H5A 107.3 . . ?
C6 C5 H5B 107.3 . . ?
C4 C5 H5B 107.3 . . ?
H5A C5 H5B 106.9 . . ?
C7 C6 C5 105(4) . . ?
C7 C6 H6A 110.7 . . ?
C5 C6 H6A 110.7 . . ?
C7 C6 H6B 110.7 . . ?
C5 C6 H6B 110.7 . . ?
H6A C6 H6B 108.8 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C5* C6* 112.7(13) . . ?
C4 C5* H5*A 109.1 . . ?
C6* C5* H5*A 109.1 . . ?
C4 C5* H5*B 109.1 . . ?
C6* C5* H5*B 109.1 . . ?
H5*A C5* H5*B 107.8 . . ?
C7* C6* C5* 111.9(14) . . ?
C7* C6* H6*A 109.2 . . ?
C5* C6* H6*A 109.2 . . ?
C7* C6* H6*B 109.2 . . ?
C5* C6* H6*B 109.2 . . ?
H6*A C6* H6*B 107.9 . . ?
C6* C7* H7*A 109.5 . . ?
C6* C7* H7*B 109.5 . . ?
H7*A C7* H7*B 109.5 . . ?
C6* C7* H7*C 109.5 . . ?
H7*A C7* H7*C 109.5 . . ?
H7*B C7* H7*C 109.5 . . ?
N1 C1 C2 109.7(7) . . ?
N1 C1 H1C 109.7 . . ?
C2 C1 H1C 109.7 . . ?
N1 C1 H1D 109.7 . . ?
C2 C1 H1D 109.7 . . ?
H1C C1 H1D 108.2 . . ?
B6' I6' K2 168.1(2) . 1_455 ?
O1" K2 O1S' 160.0(10) . . ?
O1" K2 K1 67.2(3) . . ?
O1S' K2 K1 132.4(9) . . ?
O1" K2 N2' 59.0(4) . . ?
O1S' K2 N2' 115.4(10) . . ?
K1 K2 N2' 94.1(2) . . ?
K1 K2 O1S 132.8(3) . . ?
N2' K2 O1S 105.9(4) . . ?
K1 K2 I6' 150.1(2) . 1_655 ?
N2' K2 I6' 75.59(19) . 1_655 ?
O1S K2 I6' 77.1(3) . 1_655 ?
O1" K2 I6 122.1(3) . . ?
O1S' K2 I6 76.7(9) . . ?
K1 K2 I6 62.39(12) . . ?
N2' K2 I6 97.6(2) . . ?
O1S K2 I6 72.8(3) . . ?
I6' K2 I6 145.87(18) 1_655 . ?
K1 K2 H1SC 148.2 . . ?
N2' K2 H1SC 102.7 . . ?
O1S K2 H1SC 15.8 . . ?
I6' K2 H1SC 61.5 1_655 . ?
I6 K2 H1SC 88.5 . . ?
K1 K2 H1SD 120.8 . . ?
N2' K2 H1SD 117.2 . . ?
O1S K2 H1SD 14.0 . . ?
I6' K2 H1SD 88.5 1_655 . ?
I6 K2 H1SD 64.5 . . ?
H1SC K2 H1SD 27.4 . . ?
O7S' K1 K2 110.5(6) . . ?
O1* K1 K2 158.2(5) 1_455 . ?
O7S' K1 O5S 104.9(7) . . ?
O1* K1 O5S 108.8(5) 1_455 . ?
K2 K1 O5S 92.7(2) . . ?
K2 K1 N2 115.7(3) . 1_455 ?
O5S K1 N2 112.0(3) . 1_455 ?
O7S' K1 O1" 90.0(7) . . ?
O1* K1 O1" 144.4(6) 1_455 . ?
K2 K1 O1" 55.0(3) . . ?
O5S K1 O1" 48.3(3) . . ?
N2 K1 O1" 151.1(4) 1_455 . ?
O7S' K1 I6 83.7(6) . . ?
O1* K1 I6 87.3(5) 1_455 . ?
K2 K1 I6 71.05(14) . . ?
O5S K1 I6 163.6(3) . . ?
N2 K1 I6 74.61(16) 1_455 . ?
O1" K1 I6 119.1(3) . . ?
K2 K1 H7SD 120.0 . . ?
O5S K1 H7SD 120.0 . . ?
N2 K1 H7SD 97.8 1_455 . ?
I6 K1 H7SD 72.3 . . ?
O7S' K1 H7SA 15.8 . . ?
O1* K1 H7SA 82.7 1_455 . ?
K2 K1 H7SA 94.7 . . ?
O5S K1 H7SA 107.1 . . ?
N2 K1 H7SA 128.1 1_455 . ?
O1" K1 H7SA 80.8 . . ?
I6 K1 H7SA 77.4 . . ?
O7S' K1 H7SB 17.0 . . ?
O1* K1 H7SB 56.9 1_455 . ?
K2 K1 H7SB 115.9 . . ?
O5S K1 H7SB 119.3 . . ?
N2 K1 H7SB 102.1 1_455 . ?
O1" K1 H7SB 106.4 . . ?
I6 K1 H7SB 71.9 . . ?
H7SA K1 H7SB 26.8 . . ?
C2' O1" K2 117.7(9) . . ?
C2' O1" K1 105.7(8) . . ?
K2 O1" K1 57.7(3) . . ?
C2' O1" H1" 109.5 . . ?
K2 O1" H1" 104.7 . . ?
K1 O1" H1" 144.8 . . ?
C2' O1' H1'A 109.5 . . ?
C1' N1' B2' 114.7(6) . . ?
C1' N1' H2' 112(7) . . ?
B2' N1' H2' 109(7) . . ?
C1' N1' H1' 115(6) . . ?
B2' N1' H1' 115(6) . . ?
H2' N1' H1' 88(8) . . ?
C3' N2' C4' 111.2(7) . . ?
C3' N2' K2 110.2(5) . . ?
C4' N2' K2 116.2(5) . . ?
C3' N2' H2'A 106.2 . . ?
C4' N2' H2'A 106.2 . . ?
K2 N2' H2'A 106.2 . . ?
N1' C1' C2' 110.7(7) . . ?
N1' C1' H1'C 109.5 . . ?
C2' C1' H1'C 109.5 . . ?
N1' C1' H1'D 109.5 . . ?
C2' C1' H1'D 109.5 . . ?
H1'C C1' H1'D 108.1 . . ?
O1' C2' C3' 110.6(9) . . ?
O1" C2' C3' 108.8(9) . . ?
O1' C2' C1' 108.5(9) . . ?
O1" C2' C1' 99.7(9) . . ?
C3' C2' C1' 107.9(7) . . ?
O1' C2' H2'B 109.9 . . ?
C3' C2' H2'B 109.9 . . ?
C1' C2' H2'B 109.9 . . ?
O1" C2' H2'C 113.2 . . ?
C3' C2' H2'C 113.2 . . ?
C1' C2' H2'C 113.2 . . ?
N2' C3' C2' 111.4(7) . . ?
N2' C3' H3'A 109.3 . . ?
C2' C3' H3'A 109.3 . . ?
N2' C3' H3'B 109.3 . . ?
C2' C3' H3'B 109.3 . . ?
H3'A C3' H3'B 108.0 . . ?
N2' C4' C5" 115.6(11) . . ?
N2' C4' C5' 109.3(14) . . ?
N2' C4' H4'A 109.8 . . ?
C5' C4' H4'A 109.8 . . ?
N2' C4' H4'B 109.8 . . ?
C5' C4' H4'B 109.8 . . ?
H4'A C4' H4'B 108.3 . . ?
N2' C4' H4'C 108.4 . . ?
C5" C4' H4'C 108.4 . . ?
N2' C4' H4'D 108.4 . . ?
C5" C4' H4'D 108.4 . . ?
H4'C C4' H4'D 107.4 . . ?
C4' C5' C6' 111(3) . . ?
C4' C5' H5'A 109.5 . . ?
C6' C5' H5'A 109.5 . . ?
C4' C5' H5'B 109.5 . . ?
C6' C5' H5'B 109.5 . . ?
H5'A C5' H5'B 108.1 . . ?
C7' C6' C5' 88(3) . . ?
C7' C6' H6'A 113.9 . . ?
C5' C6' H6'A 113.9 . . ?
C7' C6' H6'B 113.9 . . ?
C5' C6' H6'B 113.9 . . ?
H6'A C6' H6'B 111.1 . . ?
C6' C7' H7'A 109.5 . . ?
C6' C7' H7'B 109.5 . . ?
H7'A C7' H7'B 109.5 . . ?
C6' C7' H7'C 109.5 . . ?
H7'A C7' H7'C 109.5 . . ?
H7'B C7' H7'C 109.5 . . ?
C4' C5" C6" 107.0(17) . . ?
C4' C5" H5"A 110.3 . . ?
C6" C5" H5"A 110.3 . . ?
C4' C5" H5"B 110.3 . . ?
C6" C5" H5"B 110.3 . . ?
H5"A C5" H5"B 108.6 . . ?
C7" C6" C5" 112(2) . . ?
C7" C6" H6"A 109.2 . . ?
C5" C6" H6"A 109.2 . . ?
C7" C6" H6"B 109.2 . . ?
C5" C6" H6"B 109.2 . . ?
H6"A C6" H6"B 107.9 . . ?
C6" C7" H7"A 109.5 . . ?
C6" C7" H7"B 109.5 . . ?
H7"A C7" H7"B 109.5 . . ?
C6" C7" H7"C 109.5 . . ?
H7"A C7" H7"C 109.5 . . ?
H7"B C7" H7"C 109.5 . . ?
B4 B1 B5 66.8(4) . . ?
B4 B1 B3 65.7(4) . . ?
B5 B1 B3 100.5(5) . . ?
B4 B1 B2 100.4(5) . . ?
B5 B1 B2 65.3(5) . . ?
B3 B1 B2 65.4(4) . . ?
B4 B1 I1 129.6(5) . . ?
B5 B1 I1 130.5(5) . . ?
B3 B1 I1 129.0(5) . . ?
B2 B1 I1 130.0(5) . . ?
N1 B2 B1 120.4(6) . . ?
N1 B2 B9 119.7(6) . . ?
B1 B2 B9 111.9(5) . . ?
N1 B2 B6 118.7(6) . . ?
B1 B2 B6 111.3(5) . . ?
B9 B2 B6 60.3(4) . . ?
N1 B2 B5 132.4(6) . . ?
B1 B2 B5 56.8(4) . . ?
B9 B2 B5 60.2(4) . . ?
B6 B2 B5 102.1(5) . . ?
N1 B2 B3 130.5(6) . . ?
B1 B2 B3 57.0(4) . . ?
B9 B2 B3 101.8(5) . . ?
B6 B2 B3 59.2(4) . . ?
B5 B2 B3 90.2(4) . . ?
B1 B3 B6 112.4(5) . . ?
B1 B3 B7 112.4(5) . . ?
B6 B3 B7 59.9(4) . . ?
B1 B3 B4 56.8(4) . . ?
B6 B3 B4 102.0(5) . . ?
B7 B3 B4 60.3(4) . . ?
B1 B3 B2 57.6(4) . . ?
B6 B3 B2 59.7(4) . . ?
B7 B3 B2 102.1(5) . . ?
B4 B3 B2 90.3(4) . . ?
B1 B3 I3 118.6(5) . . ?
B6 B3 I3 120.5(4) . . ?
B7 B3 I3 119.7(4) . . ?
B4 B3 I3 130.6(4) . . ?
B2 B3 I3 131.4(4) . . ?
B1 B4 B8 111.4(5) . . ?
B1 B4 B7 111.9(5) . . ?
B8 B4 B7 60.6(4) . . ?
B1 B4 B3 57.5(4) . . ?
B8 B4 B3 101.3(5) . . ?
B7 B4 B3 59.1(4) . . ?
B1 B4 B5 56.7(4) . . ?
B8 B4 B5 59.4(4) . . ?
B7 B4 B5 101.8(5) . . ?
B3 B4 B5 89.6(4) . . ?
B1 B4 I4 118.2(4) . . ?
B8 B4 I4 121.5(4) . . ?
B7 B4 I4 120.4(4) . . ?
B3 B4 I4 130.5(4) . . ?
B5 B4 I4 131.9(4) . . ?
B1 B5 B9 111.7(5) . . ?
B1 B5 B8 111.3(5) . . ?
B9 B5 B8 60.1(4) . . ?
B1 B5 B2 57.9(4) . . ?
B9 B5 B2 58.9(4) . . ?
B8 B5 B2 101.2(5) . . ?
B1 B5 B4 56.5(4) . . ?
B9 B5 B4 101.3(5) . . ?
B8 B5 B4 59.5(4) . . ?
B2 B5 B4 89.9(5) . . ?
B1 B5 I5 120.7(4) . . ?
B9 B5 I5 119.4(4) . . ?
B8 B5 I5 118.9(4) . . ?
B2 B5 I5 132.3(4) . . ?
B4 B5 I5 131.6(4) . . ?
B10 B6 B7 57.6(4) . . ?
B10 B6 B3 112.8(5) . . ?
B7 B6 B3 60.1(4) . . ?
B10 B6 B9 57.7(4) . . ?
B7 B6 B9 91.2(5) . . ?
B3 B6 B9 102.4(5) . . ?
B10 B6 B2 112.4(5) . . ?
B7 B6 B2 103.1(5) . . ?
B3 B6 B2 61.0(4) . . ?
B9 B6 B2 59.3(4) . . ?
B10 B6 I6 120.0(4) . . ?
B7 B6 I6 134.7(5) . . ?
B3 B6 I6 120.6(4) . . ?
B9 B6 I6 127.6(4) . . ?
B2 B6 I6 116.0(4) . . ?
B10 B7 B6 57.1(4) . . ?
B10 B7 B3 112.3(5) . . ?
B6 B7 B3 60.0(4) . . ?
B10 B7 B4 111.8(5) . . ?
B6 B7 B4 102.2(5) . . ?
B3 B7 B4 60.5(4) . . ?
B10 B7 B8 56.6(4) . . ?
B6 B7 B8 89.4(4) . . ?
B3 B7 B8 101.6(5) . . ?
B4 B7 B8 59.6(4) . . ?
B10 B7 I7 119.1(4) . . ?
B6 B7 I7 131.8(4) . . ?
B3 B7 I7 120.2(4) . . ?
B4 B7 I7 119.5(4) . . ?
B8 B7 I7 131.3(4) . . ?
B10 B8 B9 57.4(4) . . ?
B10 B8 B5 112.6(5) . . ?
B9 B8 B5 59.8(4) . . ?
B10 B8 B4 112.1(5) . . ?
B9 B8 B4 102.3(5) . . ?
B5 B8 B4 61.1(4) . . ?
B10 B8 B7 56.7(4) . . ?
B9 B8 B7 89.7(4) . . ?
B5 B8 B7 102.5(5) . . ?
B4 B8 B7 59.8(4) . . ?
B10 B8 I8 119.2(4) . . ?
B9 B8 I8 132.3(4) . . ?
B5 B8 I8 119.7(4) . . ?
B4 B8 I8 118.8(4) . . ?
B7 B8 I8 130.7(4) . . ?
B10 B9 B2 112.7(5) . . ?
B10 B9 B6 56.8(4) . . ?
B2 B9 B6 60.4(4) . . ?
B10 B9 B5 112.5(5) . . ?
B2 B9 B5 60.9(4) . . ?
B6 B9 B5 102.7(5) . . ?
B10 B9 B8 56.9(4) . . ?
B2 B9 B8 102.6(5) . . ?
B6 B9 B8 89.7(5) . . ?
B5 B9 B8 60.1(4) . . ?
B10 B9 I9 118.7(4) . . ?
B2 B9 I9 116.8(4) . . ?
B6 B9 I9 127.1(4) . . ?
B5 B9 I9 122.0(4) . . ?
B8 B9 I9 135.3(5) . . ?
B6 B10 B8 100.2(5) . . ?
B6 B10 B7 65.2(4) . . ?
B8 B10 B7 66.7(4) . . ?
B6 B10 B9 65.5(5) . . ?
B8 B10 B9 65.7(4) . . ?
B7 B10 B9 100.5(5) . . ?
B6 B10 I10" 128.0(7) . . ?
B8 B10 I10" 131.5(7) . . ?
B7 B10 I10" 134.1(8) . . ?
B9 B10 I10" 125.3(8) . . ?
B6 B10 I10 132.4(5) . . ?
B8 B10 I10 127.4(5) . . ?
B7 B10 I10 128.7(5) . . ?
B9 B10 I10 130.7(5) . . ?
B2' B1' B4' 100.4(5) . . ?
B2' B1' B3' 65.8(4) . . ?
B4' B1' B3' 65.6(4) . . ?
B2' B1' B5' 65.7(4) . . ?
B4' B1' B5' 66.3(4) . . ?
B3' B1' B5' 100.6(5) . . ?
B2' B1' I1' 131.3(5) . . ?
B4' B1' I1' 128.3(5) . . ?
B3' B1' I1' 130.4(5) . . ?
B5' B1' I1' 128.9(5) . . ?
N1' B2' B1' 120.2(6) . . ?
N1' B2' B9' 118.5(5) . . ?
B1' B2' B9' 113.0(5) . . ?
N1' B2' B3' 131.1(6) . . ?
B1' B2' B3' 57.7(4) . . ?
B9' B2' B3' 102.1(5) . . ?
N1' B2' B5' 131.6(6) . . ?
B1' B2' B5' 57.9(4) . . ?
B9' B2' B5' 60.0(4) . . ?
B3' B2' B5' 91.1(5) . . ?
N1' B2' B6' 118.7(6) . . ?
B1' B2' B6' 112.2(5) . . ?
B9' B2' B6' 59.9(4) . . ?
B3' B2' B6' 59.4(4) . . ?
B5' B2' B6' 101.9(5) . . ?
B1' B3' B6' 112.0(5) . . ?
B1' B3' B7' 111.9(5) . . ?
B6' B3' B7' 60.2(4) . . ?
B1' B3' B2' 56.5(4) . . ?
B6' B3' B2' 60.4(4) . . ?
B7' B3' B2' 102.2(5) . . ?
B1' B3' B4' 57.0(4) . . ?
B6' B3' B4' 101.8(5) . . ?
B7' B3' B4' 59.7(4) . . ?
B2' B3' B4' 89.6(5) . . ?
B1' B3' I3' 118.4(5) . . ?
B6' B3' I3' 120.8(4) . . ?
B7' B3' I3' 120.4(4) . . ?
B2' B3' I3' 131.3(5) . . ?
B4' B3' I3' 130.7(4) . . ?
B1' B4' B7' 112.7(5) . . ?
B1' B4' B8' 112.7(5) . . ?
B7' B4' B8' 60.1(4) . . ?
B1' B4' B3' 57.4(4) . . ?
B7' B4' B3' 60.1(4) . . ?
B8' B4' B3' 102.4(5) . . ?
B1' B4' B5' 57.2(4) . . ?
B7' B4' B5' 102.1(5) . . ?
B8' B4' B5' 60.1(4) . . ?
B3' B4' B5' 90.3(5) . . ?
B1' B4' I4' 117.9(4) . . ?
B7' B4' I4' 120.7(4) . . ?
B8' B4' I4' 119.9(4) . . ?
B3' B4' I4' 131.3(4) . . ?
B5' B4' I4' 130.3(4) . . ?
B1' B5' B9' 111.4(5) . . ?
B1' B5' B2' 56.4(4) . . ?
B9' B5' B2' 59.9(4) . . ?
B1' B5' B8' 111.2(5) . . ?
B9' B5' B8' 61.0(4) . . ?
B2' B5' B8' 102.0(4) . . ?
B1' B5' B4' 56.5(4) . . ?
B9' B5' B4' 101.5(5) . . ?
B2' B5' B4' 88.9(4) . . ?
B8' B5' B4' 59.2(4) . . ?
B1' B5' I5' 120.9(4) . . ?
B9' B5' I5' 119.4(4) . . ?
B2' B5' I5' 132.8(4) . . ?
B8' B5' I5' 118.5(4) . . ?
B4' B5' I5' 131.5(4) . . ?
B10' B6' B3' 113.2(6) . . ?
B10' B6' B9' 57.3(4) . . ?
B3' B6' B9' 102.8(5) . . ?
B10' B6' B7' 57.6(4) . . ?
B3' B6' B7' 60.3(4) . . ?
B9' B6' B7' 90.7(5) . . ?
B10' B6' B2' 112.3(5) . . ?
B3' B6' B2' 60.2(4) . . ?
B9' B6' B2' 59.9(4) . . ?
B7' B6' B2' 102.1(5) . . ?
B10' B6' I6' 119.3(5) . . ?
B3' B6' I6' 120.5(4) . . ?
B9' B6' I6' 128.0(5) . . ?
B7' B6' I6' 134.2(5) . . ?
B2' B6' I6' 117.5(5) . . ?
B10' B7' B4' 112.3(5) . . ?
B10' B7' B8' 57.4(4) . . ?
B4' B7' B8' 60.1(4) . . ?
B10' B7' B6' 56.9(4) . . ?
B4' B7' B6' 101.7(5) . . ?
B8' B7' B6' 90.4(5) . . ?
B10' B7' B3' 111.8(5) . . ?
B4' B7' B3' 60.2(4) . . ?
B8' B7' B3' 102.5(5) . . ?
B6' B7' B3' 59.5(4) . . ?
B10' B7' I7' 119.2(4) . . ?
B4' B7' I7' 119.6(4) . . ?
B8' B7' I7' 130.3(5) . . ?
B6' B7' I7' 131.8(4) . . ?
B3' B7' I7' 120.1(4) . . ?
B10' B8' B7' 57.5(4) . . ?
B10' B8' B4' 112.1(5) . . ?
B7' B8' B4' 59.8(4) . . ?
B10' B8' B5' 111.2(5) . . ?
B7' B8' B5' 102.2(5) . . ?
B4' B8' B5' 60.6(4) . . ?
B10' B8' B9' 56.3(4) . . ?
B7' B8' B9' 89.6(4) . . ?
B4' B8' B9' 101.2(5) . . ?
B5' B8' B9' 59.1(4) . . ?
B10' B8' I8' 119.1(4) . . ?
B7' B8' I8' 128.8(4) . . ?
B4' B8' I8' 118.9(4) . . ?
B5' B8' I8' 121.6(4) . . ?
B9' B8' I8' 134.1(4) . . ?
B10' B9' B2' 112.5(5) . . ?
B10' B9' B6' 57.1(4) . . ?
B2' B9' B6' 60.2(4) . . ?
B10' B9' B5' 112.3(5) . . ?
B2' B9' B5' 60.1(4) . . ?
B6' B9' B5' 102.2(5) . . ?
B10' B9' B8' 56.7(4) . . ?
B2' B9' B8' 101.4(5) . . ?
B6' B9' B8' 89.2(5) . . ?
B5' B9' B8' 59.9(4) . . ?
B10' B9' I9' 120.7(4) . . ?
B2' B9' I9' 115.3(4) . . ?
B6' B9' I9' 127.0(5) . . ?
B5' B9' I9' 121.0(4) . . ?
B8' B9' I9' 137.3(4) . . ?
B6' B10' B9' 65.6(5) . . ?
B6' B10' B8' 100.3(5) . . ?
B9' B10' B8' 67.0(4) . . ?
B6' B10' B7' 65.4(5) . . ?
B9' B10' B7' 100.4(5) . . ?
B8' B10' B7' 65.1(4) . . ?
B6' B10' I10' 131.7(5) . . ?
B9' B10' I10' 128.7(5) . . ?
B8' B10' I10' 128.0(5) . . ?
B7' B10' I10' 130.9(5) . . ?
C8 N3 C10 109.0(7) . . ?
C8 N3 C11 111.0(8) . . ?
C10 N3 C11 109.4(7) . . ?
C8 N3 C9 111.1(7) . . ?
C10 N3 C9 108.6(6) . . ?
C11 N3 C9 107.7(7) . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H2SA O2S H2SB 92.4 . . ?
K1 O5S H5SA 86.9 . . ?
K1 O5S H5SB 164.4 . . ?
H5SA O5S H5SB 99.1 . . ?
H4SA O4S H4SB 102.3 . . ?
H7SC O7S H7SD 100.5 . . ?
K1 O7S' H7SA 111.9 . . ?
K1 O7S' H7SB 109.5 . . ?
H7SA O7S' H7SB 100.3 . . ?
H8SA O8S H8SB 107.8 . . ?
H8SD O8S' H8SC 106.7 . . ?

_refine_diff_density_max         1.892
_refine_diff_density_min         -1.763
_refine_diff_density_rms         0.214

