#------------------------------------------------------------------------------
#$Date: 2026-06-16 01:01:12 +0200 (Tue 16 de Jun de 2026) $
#$Revision: 306570 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721133.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7721133
loop_
_publ_author_name
'Hejda, Martin'
'Dostál, Libor'
'Mrózek, Ondřej'
'R°užička, Aleš'
'Lyčka, Antonín'
'Mikysek, Tomas'
'Jirásko, Robert'
'Samsonov, Maxim Andreevich'
_publ_section_title
;
 Boron-Targeted H-Atom Transfer Drives Disproportionation of
 2,1-Benzazaborolyl Radical Anions Beyond Reversible Gomberg-Krause
 Dimerization
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT01280A
_journal_year                    2026
_chemical_formula_sum            'C45 H77 B K N O10'
_chemical_formula_weight         841.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-11-10 deposited with the CCDC.	2026-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.656(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.4752(16)
_cell_length_b                   11.1673(7)
_cell_length_c                   18.8707(10)
_cell_measurement_reflns_used    9843
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.12
_cell_measurement_theta_min      2.85
_cell_volume                     4848.4(5)
_computing_cell_refinement       'APEX3 v2018.1-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0984
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            66636
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.596
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  0.8622
_exptl_absorpt_correction_T_min  0.4795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_description       prism
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          1.669
_exptl_crystal_size_mid          1.294
_exptl_crystal_size_min          0.806
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.37(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         9066
_refine_ls_number_restraints     961
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1431
_refine_ls_R_factor_gt           0.1026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1959P)²+3.4634P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2926
_refine_ls_wR_factor_ref         0.3225
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                5329
_reflns_number_total             9066
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt01280a3.cif
_cod_data_source_block           ld200303B1
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7721133
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_min   0.773
_shelx_estimated_absorpt_t_max   0.880
_exptl_absorpt_special_details
;
The ratio of minimum to maximum
apparent transmission was 0.556
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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
K1 K 0.70341(7) 1.00127(10) 0.50738(10) 0.0303(4) Uani 1 1 d . . . . .
N1 N 0.4733(4) 0.5000(8) 0.3653(6) 0.091(3) Uani 1 1 d D . . . .
O1 O 0.6500(2) 0.7856(4) 0.5040(3) 0.0428(13) Uani 1 1 d . . . . .
O2 O 0.6079(2) 1.0015(4) 0.5323(4) 0.0436(14) Uani 1 1 d . . . . .
O3 O 0.6504(2) 1.2178(4) 0.5044(3) 0.0464(14) Uani 1 1 d . . . . .
O4 O 0.7584(2) 1.2180(4) 0.5118(3) 0.0454(14) Uani 1 1 d . . . . .
O5 O 0.7977(2) 1.0008(3) 0.4802(4) 0.0405(13) Uani 1 1 d . . . . .
O6 O 0.7587(2) 0.7840(4) 0.5131(3) 0.0460(14) Uani 1 1 d . . . . .
O7 O 0.7814(16) 1.0085(17) 0.6592(12) 0.094(4) Uani 0.5 1 d D . P A 1
O8 O 0.6461(8) 1.0032(13) 0.3445(9) 0.072(3) Uani 0.5 1 d D . P A 1
O7' O 0.7763(15) 0.9940(17) 0.6729(15) 0.094(4) Uani 0.5 1 d D . P A 2
O8' O 0.6164(9) 1.0025(13) 0.3473(9) 0.072(3) Uani 0.5 1 d D . P A 2
B1 B 0.5025(4) 0.5013(5) 0.4608(5) 0.0372(16) Uani 1 1 d . . . . .
H1 H 0.550(3) 0.501(3) 0.496(3) 0.010(13) Uiso 1 1 d . . . . .
C1 C 0.4802(3) 0.3831(6) 0.4856(5) 0.0440(17) Uani 1 1 d . . . . .
C2 C 0.4948(4) 0.3502(7) 0.5641(6) 0.066(2) Uani 1 1 d . . . . .
H2A H 0.520539 0.401258 0.607268 0.079 Uiso 1 1 calc R U . . .
C3 C 0.4748(6) 0.2483(10) 0.5850(8) 0.087(3) Uani 1 1 d . . . . .
H3A H 0.487198 0.229776 0.640331 0.104 Uiso 1 1 calc R U . . .
C4 C 0.4382(5) 0.1783(8) 0.5255(9) 0.085(3) Uani 1 1 d . . . . .
H4A H 0.422260 0.110544 0.537856 0.102 Uiso 1 1 calc R U . . .
C5 C 0.4229(4) 0.2014(7) 0.4472(9) 0.076(3) Uani 1 1 d . . . . .
H5A H 0.397692 0.147406 0.405859 0.091 Uiso 1 1 calc R U . . .
C6 C 0.4439(4) 0.3070(7) 0.4244(7) 0.063(2) Uani 1 1 d D . . . .
H6A H 0.432934 0.322591 0.369095 0.076 Uiso 0.5 1 calc R U P B 2
C7 C 0.4504(9) 0.3699(14) 0.3559(11) 0.093(4) Uani 0.5 1 d D . P C 1
H7A H 0.476273 0.318949 0.344758 0.111 Uiso 0.5 1 calc R U P C 1
H7B H 0.411673 0.368007 0.306217 0.111 Uiso 0.5 1 calc R U P C 1
C7' C 0.4504(9) 0.6304(14) 0.3559(11) 0.093(4) Uani 0.5 1 d D . P C 2
H7'A H 0.411768 0.631905 0.306016 0.111 Uiso 0.5 1 calc R U P C 2
H7'B H 0.476331 0.680820 0.344580 0.111 Uiso 0.5 1 calc R U P C 2
C8 C 0.5018(4) 0.5009(6) 0.3189(5) 0.0548(19) Uani 1 1 d D . . . .
C9 C 0.459(2) 0.479(5) 0.2276(12) 0.099(15) Uani 0.5 1 d D . P D 1
H9A H 0.474258 0.514684 0.194790 0.148 Uiso 0.5 1 calc R U P D 1
H9B H 0.421267 0.515033 0.212941 0.148 Uiso 0.5 1 calc R U P D 1
H9C H 0.453915 0.392362 0.217230 0.148 Uiso 0.5 1 calc R U P D 1
C10 C 0.5549(8) 0.4215(19) 0.3407(16) 0.081(6) Uani 0.5 1 d D . P D 1
H10A H 0.579071 0.459158 0.321016 0.121 Uiso 0.5 1 calc R U P D 1
H10B H 0.541827 0.342831 0.314934 0.121 Uiso 0.5 1 calc R U P D 1
H10C H 0.577607 0.411709 0.400001 0.121 Uiso 0.5 1 calc R U P D 1
C11 C 0.5225(9) 0.6305(12) 0.3374(13) 0.067(3) Uani 0.5 1 d D . P D 1
H11A H 0.529609 0.660958 0.294388 0.101 Uiso 0.5 1 calc R U P D 1
H11B H 0.558615 0.634391 0.389983 0.101 Uiso 0.5 1 calc R U P D 1
H11C H 0.492700 0.679539 0.339801 0.101 Uiso 0.5 1 calc R U P D 1
C9' C 0.459(3) 0.521(5) 0.2276(14) 0.093(12) Uani 0.5 1 d D . P D 2
H9'A H 0.470793 0.474620 0.194743 0.139 Uiso 0.5 1 calc R U P D 2
H9'B H 0.457574 0.606404 0.214726 0.139 Uiso 0.5 1 calc R U P D 2
H9'C H 0.419647 0.495278 0.215399 0.139 Uiso 0.5 1 calc R U P D 2
C10' C 0.5225(10) 0.3705(12) 0.3346(12) 0.073(5) Uani 0.5 1 d D . P D 2
H10D H 0.536951 0.348038 0.297603 0.110 Uiso 0.5 1 calc R U P D 2
H10E H 0.490055 0.318159 0.325134 0.110 Uiso 0.5 1 calc R U P D 2
H10F H 0.553851 0.361840 0.391192 0.110 Uiso 0.5 1 calc R U P D 2
C11' C 0.5533(8) 0.5860(16) 0.3385(14) 0.067(3) Uani 0.5 1 d D . P D 2
H11D H 0.569869 0.565999 0.303701 0.101 Uiso 0.5 1 calc R U P D 2
H11E H 0.583103 0.576885 0.395894 0.101 Uiso 0.5 1 calc R U P D 2
H11F H 0.539401 0.668969 0.328363 0.101 Uiso 0.5 1 calc R U P D 2
C12 C 0.4807(3) 0.6196(6) 0.4855(5) 0.0434(17) Uani 1 1 d . . . . .
C13 C 0.4948(4) 0.6506(8) 0.5636(6) 0.066(2) Uani 1 1 d . . . . .
H13A H 0.520107 0.598702 0.606465 0.079 Uiso 1 1 calc R U . . .
C14 C 0.4747(5) 0.7529(9) 0.5850(8) 0.083(3) Uani 1 1 d . . . . .
H14A H 0.486566 0.770341 0.640298 0.100 Uiso 1 1 calc R U . . .
C15 C 0.4389(5) 0.8238(10) 0.5259(8) 0.079(3) Uani 1 1 d . U . . .
H15A H 0.424573 0.893273 0.539080 0.094 Uiso 1 1 calc R U . . .
C16 C 0.4219(4) 0.8010(8) 0.4468(8) 0.073(3) Uani 1 1 d . . . . .
H16A H 0.395614 0.854052 0.405686 0.088 Uiso 1 1 calc R U . . .
C17 C 0.4434(4) 0.6960(7) 0.4237(6) 0.060(2) Uani 1 1 d D . . . .
H17A H 0.432221 0.680595 0.368371 0.072 Uiso 0.5 1 calc R U P C 1
C18 C 0.6125(4) 0.7902(7) 0.5381(5) 0.0510(19) Uani 1 1 d . . . . .
H18A H 0.635670 0.797940 0.598127 0.061 Uiso 1 1 calc R U . . .
H18B H 0.589115 0.716048 0.524833 0.061 Uiso 1 1 calc R U . . .
C19 C 0.5733(3) 0.8975(8) 0.5020(5) 0.051(2) Uani 1 1 d . . . . .
H19A H 0.554270 0.895371 0.441752 0.062 Uiso 1 1 calc R U . . .
H19B H 0.542734 0.897196 0.517695 0.062 Uiso 1 1 calc R U . . .
C20 C 0.5734(3) 1.1080(8) 0.5018(6) 0.056(2) Uani 1 1 d . . . . .
H20A H 0.542580 1.108671 0.517018 0.067 Uiso 1 1 calc R U . . .
H20B H 0.554695 1.110675 0.441623 0.067 Uiso 1 1 calc R U . . .
C21 C 0.6121(3) 1.2126(7) 0.5379(6) 0.053(2) Uani 1 1 d . . . . .
H21A H 0.588821 1.286942 0.524785 0.064 Uiso 1 1 calc R U . . .
H21B H 0.634912 1.204261 0.597927 0.064 Uiso 1 1 calc R U . . .
C22 C 0.6882(4) 1.3182(6) 0.5333(6) 0.055(2) Uani 1 1 d . U . . .
H22A H 0.715150 1.310770 0.592665 0.066 Uiso 1 1 calc R U . . .
H22B H 0.665406 1.392833 0.523293 0.066 Uiso 1 1 calc R U . . .
C23 C 0.7219(4) 1.3216(7) 0.4879(7) 0.068(3) Uani 1 1 d . . . . .
H23A H 0.694905 1.320678 0.428265 0.082 Uiso 1 1 calc R U . . .
H23B H 0.745743 1.395237 0.501829 0.082 Uiso 1 1 calc R U . . .
C24 C 0.7931(4) 1.2123(6) 0.4748(6) 0.055(2) Uani 1 1 d . . . . .
H24A H 0.816752 1.286059 0.487058 0.066 Uiso 1 1 calc R U . . .
H24B H 0.768135 1.206132 0.414864 0.066 Uiso 1 1 calc R U . . .
C25 C 0.8320(3) 1.1058(6) 0.5062(6) 0.0451(19) Uani 1 1 d . . . . .
H25A H 0.859718 1.106243 0.485301 0.054 Uiso 1 1 calc R U . . .
H25B H 0.854523 1.108284 0.566495 0.054 Uiso 1 1 calc R U . . .
C26 C 0.8322(3) 0.8961(6) 0.5064(6) 0.048(2) Uani 1 1 d . . . . .
H26A H 0.854630 0.893810 0.566758 0.057 Uiso 1 1 calc R U . . .
H26B H 0.859995 0.895871 0.485688 0.057 Uiso 1 1 calc R U . . .
C27 C 0.7934(4) 0.7893(6) 0.4749(6) 0.054(2) Uani 1 1 d . . . . .
H27A H 0.768141 0.795550 0.415076 0.065 Uiso 1 1 calc R U . . .
H27B H 0.816988 0.715540 0.487028 0.065 Uiso 1 1 calc R U . . .
C28 C 0.7223(4) 0.6815(7) 0.4897(6) 0.058(2) Uani 1 1 d . . . . .
H28A H 0.746057 0.607676 0.505134 0.070 Uiso 1 1 calc R U . . .
H28B H 0.696053 0.681065 0.429877 0.070 Uiso 1 1 calc R U . . .
C29 C 0.6876(4) 0.6865(7) 0.5323(7) 0.061(2) Uani 1 1 d . . . . .
H29A H 0.664747 0.611983 0.521792 0.074 Uiso 1 1 calc R U . . .
H29B H 0.714009 0.693593 0.591870 0.074 Uiso 1 1 calc R U . . .
C30 C 0.8073(13) 0.9064(15) 0.7097(14) 0.103(6) Uani 0.5 1 d D . P A 1
H30A H 0.849968 0.910307 0.732732 0.123 Uiso 0.5 1 calc R U P A 1
H30B H 0.793152 0.833225 0.675793 0.123 Uiso 0.5 1 calc R U P A 1
C31 C 0.7939(18) 0.897(2) 0.7796(17) 0.128(8) Uani 0.5 1 d D . P A 1
H31A H 0.826397 0.865488 0.830936 0.154 Uiso 0.5 1 calc R U P A 1
H31B H 0.757129 0.854730 0.764924 0.154 Uiso 0.5 1 calc R U P A 1
C32 C 0.7886(18) 1.035(2) 0.777(2) 0.131(6) Uani 0.5 1 d D U P A 1
H32A H 0.813813 1.066147 0.833121 0.158 Uiso 0.5 1 calc R U P A 1
H32B H 0.748003 1.056170 0.761452 0.158 Uiso 0.5 1 calc R U P A 1
C33 C 0.8047(14) 1.1012(15) 0.7190(16) 0.110(6) Uani 0.5 1 d D . P A 1
H33A H 0.784141 1.178513 0.699126 0.132 Uiso 0.5 1 calc R U P A 1
H33B H 0.847064 1.112126 0.742403 0.132 Uiso 0.5 1 calc R U P A 1
C34 C 0.6180(13) 0.9077(19) 0.2885(12) 0.094(5) Uani 0.5 1 d D U P A 1
H34A H 0.583097 0.878233 0.289507 0.113 Uiso 0.5 1 calc R U P A 1
H34B H 0.644583 0.840296 0.296420 0.113 Uiso 0.5 1 calc R U P A 1
C35 C 0.6029(16) 0.982(2) 0.2117(13) 0.113(7) Uani 0.5 1 d D . P A 1
H35A H 0.625865 0.954249 0.186480 0.136 Uiso 0.5 1 calc R U P A 1
H35B H 0.561074 0.973806 0.171174 0.136 Uiso 0.5 1 calc R U P A 1
C36 C 0.6173(11) 1.112(2) 0.2385(12) 0.106(6) Uani 0.5 1 d D . P A 1
H36A H 0.590437 1.169379 0.196520 0.128 Uiso 0.5 1 calc R U P A 1
H36B H 0.658060 1.133226 0.255230 0.128 Uiso 0.5 1 calc R U P A 1
C37 C 0.6068(15) 1.103(2) 0.3110(15) 0.116(6) Uani 0.5 1 d D . P A 1
H37A H 0.619696 1.174641 0.346505 0.139 Uiso 0.5 1 calc R U P A 1
H37B H 0.566145 1.082461 0.294982 0.139 Uiso 0.5 1 calc R U P A 1
C30' C 0.7649(13) 0.9024(14) 0.7162(14) 0.103(6) Uani 0.5 1 d D . P A 2
H30C H 0.786591 0.827377 0.722065 0.123 Uiso 0.5 1 calc R U P A 2
H30D H 0.723018 0.885709 0.693551 0.123 Uiso 0.5 1 calc R U P A 2
C31' C 0.791(2) 0.979(3) 0.7955(15) 0.128(8) Uani 0.5 1 d D . P A 2
H31C H 0.766709 0.967858 0.820724 0.154 Uiso 0.5 1 calc R U P A 2
H31D H 0.830119 0.944732 0.833784 0.154 Uiso 0.5 1 calc R U P A 2
C32' C 0.7992(15) 1.113(2) 0.7891(15) 0.131(6) Uani 0.5 1 d D U P A 2
H32C H 0.784631 1.163987 0.818128 0.158 Uiso 0.5 1 calc R U P A 2
H32D H 0.838680 1.137300 0.801379 0.158 Uiso 0.5 1 calc R U P A 2
C33' C 0.7568(12) 1.0954(14) 0.7001(14) 0.110(6) Uani 0.5 1 d D . P A 2
H33C H 0.717397 1.080400 0.691693 0.132 Uiso 0.5 1 calc R U P A 2
H33D H 0.755430 1.167776 0.668834 0.132 Uiso 0.5 1 calc R U P A 2
C34' C 0.6000(14) 0.893(2) 0.3069(15) 0.094(5) Uani 0.5 1 d D U P A 2
H34C H 0.557735 0.880360 0.283461 0.113 Uiso 0.5 1 calc R U P A 2
H34D H 0.620850 0.826677 0.345230 0.113 Uiso 0.5 1 calc R U P A 2
C35' C 0.6157(11) 0.896(2) 0.2393(13) 0.113(7) Uani 0.5 1 d D . P A 2
H35C H 0.599971 0.827595 0.201141 0.136 Uiso 0.5 1 calc R U P A 2
H35D H 0.657760 0.906390 0.259486 0.136 Uiso 0.5 1 calc R U P A 2
C36' C 0.5801(14) 1.012(2) 0.2060(14) 0.106(6) Uani 0.5 1 d D . P A 2
H36C H 0.586078 1.049149 0.162951 0.128 Uiso 0.5 1 calc R U P A 2
H36D H 0.538124 0.998677 0.184741 0.128 Uiso 0.5 1 calc R U P A 2
C37' C 0.6072(17) 1.088(2) 0.2843(12) 0.116(6) Uani 0.5 1 d D . P A 2
H37C H 0.644436 1.124445 0.294626 0.139 Uiso 0.5 1 calc R U P A 2
H37D H 0.580472 1.152898 0.280822 0.139 Uiso 0.5 1 calc R U P A 2
O1S O 0.3241(10) 1.0000(19) 0.6633(15) 0.109(5) Uani 0.5 1 d D U P E 1
C1S C 0.3622(10) 1.098(2) 0.7008(16) 0.091(6) Uani 0.5 1 d D . P E 1
H1SA H 0.363767 1.118190 0.753003 0.109 Uiso 0.5 1 calc R U P E 1
H1SB H 0.347755 1.169369 0.664853 0.109 Uiso 0.5 1 calc R U P E 1
C2S C 0.4234(11) 1.064(3) 0.7165(16) 0.089(6) Uani 0.5 1 d D . P E 1
H2SA H 0.429651 1.094149 0.672033 0.107 Uiso 0.5 1 calc R U P E 1
H2SB H 0.453776 1.098400 0.768880 0.107 Uiso 0.5 1 calc R U P E 1
C3S C 0.4244(12) 0.927(3) 0.7193(19) 0.097(7) Uani 0.5 1 d D . P E 1
H3SA H 0.452667 0.897299 0.774323 0.117 Uiso 0.5 1 calc R U P E 1
H3SB H 0.433850 0.893120 0.678849 0.117 Uiso 0.5 1 calc R U P E 1
C4S C 0.3616(10) 0.899(2) 0.6976(19) 0.100(8) Uani 0.5 1 d D . P E 1
H4SA H 0.346868 0.831756 0.657985 0.119 Uiso 0.5 1 calc R U P E 1
H4SB H 0.361066 0.872555 0.747308 0.119 Uiso 0.5 1 calc R U P E 1
O1S' O 0.3367(11) 1.0009(19) 0.6329(15) 0.109(5) Uani 0.5 1 d D U P F 2
C1S' C 0.3700(11) 1.106(2) 0.6679(13) 0.091(6) Uani 0.5 1 d D . P F 2
H1SC H 0.346342 1.167400 0.676278 0.109 Uiso 0.5 1 calc R U P F 2
H1SD H 0.383340 1.140352 0.631481 0.109 Uiso 0.5 1 calc R U P F 2
C2S' C 0.4221(12) 1.070(3) 0.7496(13) 0.089(6) Uani 0.5 1 d D . P F 2
H2SC H 0.418153 1.102907 0.795335 0.107 Uiso 0.5 1 calc R U P F 2
H2SD H 0.458635 1.100761 0.753999 0.107 Uiso 0.5 1 calc R U P F 2
C3S' C 0.4229(13) 0.932(3) 0.7523(15) 0.097(7) Uani 0.5 1 d D . P F 2
H3SC H 0.459903 0.900486 0.759018 0.117 Uiso 0.5 1 calc R U P F 2
H3SD H 0.417384 0.902516 0.797423 0.117 Uiso 0.5 1 calc R U P F 2
C4S' C 0.3716(12) 0.897(2) 0.6693(15) 0.100(8) Uani 0.5 1 d D . P F 2
H4SC H 0.386049 0.865512 0.633700 0.119 Uiso 0.5 1 calc R U P F 2
H4SD H 0.348164 0.834419 0.676417 0.119 Uiso 0.5 1 calc R U P F 2
O2S O 0.6586(10) 0.4297(19) 0.2401(14) 0.122(5) Uani 0.5 1 d D U P G 1
C5S C 0.7065(11) 0.350(2) 0.264(2) 0.114(5) Uani 0.5 1 d D U P G 1
H5SA H 0.706377 0.312100 0.216402 0.137 Uiso 0.5 1 calc R U P G 1
H5SB H 0.708233 0.288001 0.302332 0.137 Uiso 0.5 1 calc R U P G 1
C8S C 0.6654(12) 0.538(2) 0.204(2) 0.121(6) Uani 0.5 1 d D . P G 1
H8SA H 0.646915 0.607038 0.215343 0.145 Uiso 0.5 1 calc R U P G 1
H8SB H 0.648809 0.529345 0.144540 0.145 Uiso 0.5 1 calc R U P G 1
C7S C 0.7318(12) 0.551(3) 0.248(2) 0.124(7) Uani 0.5 1 d D . P G 1
H7SA H 0.745957 0.550370 0.208114 0.149 Uiso 0.5 1 calc R U P G 1
H7SB H 0.744101 0.627271 0.278973 0.149 Uiso 0.5 1 calc R U P G 1
C6S C 0.7554(13) 0.443(2) 0.305(2) 0.117(6) Uani 0.5 1 d D U P G 1
H6SA H 0.762095 0.463714 0.360499 0.141 Uiso 0.5 1 calc R U P G 1
H6SB H 0.792094 0.413685 0.309971 0.141 Uiso 0.5 1 calc R U P G 1
O2S' O 0.6584(10) 0.5691(19) 0.2391(14) 0.122(5) Uani 0.5 1 d D U P H 2
C5S' C 0.6694(12) 0.459(2) 0.211(2) 0.114(5) Uani 0.5 1 d D U P H 2
H5SC H 0.651114 0.459428 0.150418 0.137 Uiso 0.5 1 calc R U P H 2
H5SD H 0.653362 0.390492 0.226714 0.137 Uiso 0.5 1 calc R U P H 2
C8S' C 0.7056(11) 0.649(2) 0.264(2) 0.121(6) Uani 0.5 1 d D . P H 2
H8SC H 0.706844 0.710245 0.302553 0.145 Uiso 0.5 1 calc R U P H 2
H8SD H 0.705208 0.689303 0.216514 0.145 Uiso 0.5 1 calc R U P H 2
C7S' C 0.7551(14) 0.558(2) 0.304(2) 0.124(7) Uani 0.5 1 d D . P H 2
H7SC H 0.762208 0.538208 0.359708 0.149 Uiso 0.5 1 calc R U P H 2
H7SD H 0.791402 0.591371 0.309222 0.149 Uiso 0.5 1 calc R U P H 2
C6S' C 0.7359(12) 0.446(3) 0.250(2) 0.117(6) Uani 0.5 1 d D U P H 2
H6SC H 0.750350 0.371909 0.282172 0.141 Uiso 0.5 1 calc R U P H 2
H6SD H 0.748633 0.449353 0.208591 0.141 Uiso 0.5 1 calc R U P H 2
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'
K K 0.2009 0.2494 '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'
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
O7 K1 O8 165.1(9) . . ?
O7' K1 O8' 170.8(8) . . ?
O7 K1 O1 99.9(6) . . ?
O8 K1 O1 89.3(4) . . ?
O7' K1 O1 93.7(5) . . ?
O8' K1 O1 80.7(3) . . ?
O7 K1 O3 96.6(5) . . ?
O8 K1 O3 88.6(4) . . ?
O7' K1 O3 96.5(5) . . ?
O8' K1 O3 80.4(4) . . ?
O1 K1 O3 120.52(17) . . ?
O7 K1 O5 84.6(8) . . ?
O8 K1 O5 80.7(4) . . ?
O7' K1 O5 91.2(7) . . ?
O8' K1 O5 97.9(4) . . ?
O1 K1 O5 119.09(13) . . ?
O3 K1 O5 119.10(14) . . ?
O7 K1 O2 96.2(8) . . ?
O8 K1 O2 98.5(4) . . ?
O7' K1 O2 89.6(7) . . ?
O8' K1 O2 81.3(4) . . ?
O1 K1 O2 60.77(13) . . ?
O3 K1 O2 60.87(14) . . ?
O5 K1 O2 179.2(2) . . ?
O7 K1 O4 79.7(6) . . ?
O8 K1 O4 91.0(4) . . ?
O7' K1 O4 85.9(5) . . ?
O8' K1 O4 99.7(4) . . ?
O1 K1 O4 179.41(19) . . ?
O3 K1 O4 59.97(13) . . ?
O5 K1 O4 60.51(12) . . ?
O2 K1 O4 119.64(13) . . ?
O7 K1 O6 82.4(5) . . ?
O8 K1 O6 92.3(4) . . ?
O7' K1 O6 82.6(5) . . ?
O8' K1 O6 100.6(4) . . ?
O1 K1 O6 60.08(13) . . ?
O3 K1 O6 178.9(2) . . ?
O5 K1 O6 60.52(13) . . ?
O2 K1 O6 119.53(14) . . ?
O4 K1 O6 119.42(16) . . ?
O7' K1 C33' 24.8(4) . . ?
O8' K1 C33' 150.0(6) . . ?
O1 K1 C33' 103.5(4) . . ?
O3 K1 C33' 71.8(4) . . ?
O5 K1 C33' 105.4(6) . . ?
O2 K1 C33' 75.4(6) . . ?
O4 K1 C33' 76.3(4) . . ?
O6 K1 C33' 107.3(4) . . ?
O7 K1 C37 159.1(7) . . ?
O8 K1 C37 22.4(4) . . ?
O1 K1 C37 99.2(6) . . ?
O3 K1 C37 66.3(4) . . ?
O5 K1 C37 93.3(5) . . ?
O2 K1 C37 86.0(5) . . ?
O4 K1 C37 81.2(6) . . ?
O6 K1 C37 114.6(4) . . ?
C8 N1 C7 103.6(8) . . ?
C8 N1 C7' 102.7(8) . . ?
C8 N1 B1 126.9(7) . . ?
C7 N1 B1 94.8(9) . . ?
C7' N1 B1 93.7(9) . . ?
C29 O1 C18 112.1(6) . . ?
C29 O1 K1 114.7(4) . . ?
C18 O1 K1 114.7(4) . . ?
C19 O2 C20 111.3(7) . . ?
C19 O2 K1 113.0(4) . . ?
C20 O2 K1 112.5(4) . . ?
C22 O3 C21 112.2(6) . . ?
C22 O3 K1 115.3(4) . . ?
C21 O3 K1 114.4(4) . . ?
C24 O4 C23 112.7(6) . . ?
C24 O4 K1 113.8(4) . . ?
C23 O4 K1 115.4(4) . . ?
C26 O5 C25 111.9(6) . . ?
C26 O5 K1 114.8(4) . . ?
C25 O5 K1 114.4(4) . . ?
C28 O6 C27 112.7(6) . . ?
C28 O6 K1 115.1(4) . . ?
C27 O6 K1 113.6(4) . . ?
C30 O7 C33 100.0(11) . . ?
C30 O7 K1 125.1(14) . . ?
C33 O7 K1 134.2(14) . . ?
C34 O8 C37 105(2) . . ?
C34 O8 K1 129.6(13) . . ?
C37 O8 K1 112.7(13) . . ?
C30' O7' C33' 98.4(12) . . ?
C30' O7' K1 116.3(19) . . ?
C33' O7' K1 102.0(17) . . ?
C34' O8' C37' 104.6(18) . . ?
C34' O8' K1 117.6(15) . . ?
C37' O8' K1 127.9(16) . . ?
N1 B1 C12 107.3(6) . . ?
N1 B1 C1 106.4(6) . . ?
C12 B1 C1 110.9(6) . . ?
N1 B1 H1 118(3) . . ?
C12 B1 H1 107(2) . . ?
C1 B1 H1 107(2) . . ?
C6 C1 C2 116.5(8) . . ?
C6 C1 B1 117.9(7) . . ?
C2 C1 B1 125.6(8) . . ?
C1 C2 C3 125.2(11) . . ?
C1 C2 H2A 117.4 . . ?
C3 C2 H2A 117.4 . . ?
C4 C3 C2 117.8(11) . . ?
C4 C3 H3A 121.1 . . ?
C2 C3 H3A 121.1 . . ?
C3 C4 C5 121.0(10) . . ?
C3 C4 H4A 119.5 . . ?
C5 C4 H4A 119.5 . . ?
C4 C5 C6 121.8(10) . . ?
C4 C5 H5A 119.1 . . ?
C6 C5 H5A 119.1 . . ?
C1 C6 C5 117.6(10) . . ?
C1 C6 C7 95.8(9) . . ?
C5 C6 C7 145.9(10) . . ?
C1 C6 H6A 121.2 . . ?
C5 C6 H6A 121.2 . . ?
N1 C7 C6 121.8(12) . . ?
N1 C7 H7A 106.9 . . ?
C6 C7 H7A 106.9 . . ?
N1 C7 H7B 106.9 . . ?
C6 C7 H7B 106.9 . . ?
H7A C7 H7B 106.7 . . ?
N1 C7' C17 122.9(12) . . ?
N1 C7' H7'A 106.6 . . ?
C17 C7' H7'A 106.6 . . ?
N1 C7' H7'B 106.6 . . ?
C17 C7' H7'B 106.6 . . ?
H7'A C7' H7'B 106.6 . . ?
N1 C8 C11 96.1(8) . . ?
N1 C8 C10' 97.1(10) . . ?
N1 C8 C10 122.0(12) . . ?
C11 C8 C10 108.0(13) . . ?
N1 C8 C9' 111(3) . . ?
C10' C8 C9' 111(2) . . ?
N1 C8 C9 112(3) . . ?
C11 C8 C9 113(2) . . ?
C10 C8 C9 106(3) . . ?
N1 C8 C11' 122.3(10) . . ?
C10' C8 C11' 110.4(13) . . ?
C9' C8 C11' 105(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C9' H9'A 109.5 . . ?
C8 C9' H9'B 109.5 . . ?
H9'A C9' H9'B 109.5 . . ?
C8 C9' H9'C 109.5 . . ?
H9'A C9' H9'C 109.5 . . ?
H9'B C9' H9'C 109.5 . . ?
C8 C10' H10D 109.5 . . ?
C8 C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C8 C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C8 C11' H11D 109.5 . . ?
C8 C11' H11E 109.5 . . ?
H11D C11' H11E 109.5 . . ?
C8 C11' H11F 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
C13 C12 C17 116.6(7) . . ?
C13 C12 B1 125.1(8) . . ?
C17 C12 B1 118.3(7) . . ?
C12 C13 C14 125.0(11) . . ?
C12 C13 H13A 117.5 . . ?
C14 C13 H13A 117.5 . . ?
C15 C14 C13 117.7(11) . . ?
C15 C14 H14A 121.1 . . ?
C13 C14 H14A 121.1 . . ?
C14 C15 C16 122.0(10) . . ?
C14 C15 H15A 119.0 . . ?
C16 C15 H15A 119.0 . . ?
C15 C16 C17 120.9(10) . . ?
C15 C16 H16A 119.6 . . ?
C17 C16 H16A 119.6 . . ?
C12 C17 C16 117.7(9) . . ?
C12 C17 C7' 94.3(9) . . ?
C16 C17 C7' 147.3(10) . . ?
C12 C17 H17A 121.1 . . ?
C16 C17 H17A 121.1 . . ?
O1 C18 C19 107.6(6) . . ?
O1 C18 H18A 110.2 . . ?
C19 C18 H18A 110.2 . . ?
O1 C18 H18B 110.2 . . ?
C19 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
O2 C19 C18 107.9(6) . . ?
O2 C19 H19A 110.1 . . ?
C18 C19 H19A 110.1 . . ?
O2 C19 H19B 110.1 . . ?
C18 C19 H19B 110.1 . . ?
H19A C19 H19B 108.4 . . ?
O2 C20 C21 108.2(6) . . ?
O2 C20 H20A 110.1 . . ?
C21 C20 H20A 110.1 . . ?
O2 C20 H20B 110.1 . . ?
C21 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?
O3 C21 C20 108.0(6) . . ?
O3 C21 H21A 110.1 . . ?
C20 C21 H21A 110.1 . . ?
O3 C21 H21B 110.1 . . ?
C20 C21 H21B 110.1 . . ?
H21A C21 H21B 108.4 . . ?
O3 C22 C23 107.5(6) . . ?
O3 C22 H22A 110.2 . . ?
C23 C22 H22A 110.2 . . ?
O3 C22 H22B 110.2 . . ?
C23 C22 H22B 110.2 . . ?
H22A C22 H22B 108.5 . . ?
O4 C23 C22 107.3(7) . . ?
O4 C23 H23A 110.3 . . ?
C22 C23 H23A 110.3 . . ?
O4 C23 H23B 110.3 . . ?
C22 C23 H23B 110.3 . . ?
H23A C23 H23B 108.5 . . ?
O4 C24 C25 109.3(6) . . ?
O4 C24 H24A 109.8 . . ?
C25 C24 H24A 109.8 . . ?
O4 C24 H24B 109.8 . . ?
C25 C24 H24B 109.8 . . ?
H24A C24 H24B 108.3 . . ?
O5 C25 C24 109.0(6) . . ?
O5 C25 H25A 109.9 . . ?
C24 C25 H25A 109.9 . . ?
O5 C25 H25B 109.9 . . ?
C24 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
O5 C26 C27 108.9(6) . . ?
O5 C26 H26A 109.9 . . ?
C27 C26 H26A 109.9 . . ?
O5 C26 H26B 109.9 . . ?
C27 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
O6 C27 C26 108.7(6) . . ?
O6 C27 H27A 109.9 . . ?
C26 C27 H27A 109.9 . . ?
O6 C27 H27B 109.9 . . ?
C26 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
O6 C28 C29 107.8(7) . . ?
O6 C28 H28A 110.1 . . ?
C29 C28 H28A 110.1 . . ?
O6 C28 H28B 110.1 . . ?
C29 C28 H28B 110.1 . . ?
H28A C28 H28B 108.5 . . ?
O1 C29 C28 109.5(7) . . ?
O1 C29 H29A 109.8 . . ?
C28 C29 H29A 109.8 . . ?
O1 C29 H29B 109.8 . . ?
C28 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
O7 C30 C31 113(2) . . ?
O7 C30 H30A 109.0 . . ?
C31 C30 H30A 109.0 . . ?
O7 C30 H30B 109.0 . . ?
C31 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C30 C31 C32 88.0(18) . . ?
C30 C31 H31A 114.0 . . ?
C32 C31 H31A 114.0 . . ?
C30 C31 H31B 114.0 . . ?
C32 C31 H31B 114.0 . . ?
H31A C31 H31B 111.2 . . ?
C31 C32 C33 116(2) . . ?
C31 C32 H32A 108.2 . . ?
C33 C32 H32A 108.2 . . ?
C31 C32 H32B 108.2 . . ?
C33 C32 H32B 108.2 . . ?
H32A C32 H32B 107.4 . . ?
O7 C33 C32 93(2) . . ?
O7 C33 H33A 113.1 . . ?
C32 C33 H33A 113.1 . . ?
O7 C33 H33B 113.1 . . ?
C32 C33 H33B 113.1 . . ?
H33A C33 H33B 110.5 . . ?
O8 C34 C35 95.2(16) . . ?
O8 C34 H34A 112.7 . . ?
C35 C34 H34A 112.7 . . ?
O8 C34 H34B 112.7 . . ?
C35 C34 H34B 112.7 . . ?
H34A C34 H34B 110.2 . . ?
C36 C35 C34 107.2(17) . . ?
C36 C35 H35A 110.3 . . ?
C34 C35 H35A 110.3 . . ?
C36 C35 H35B 110.3 . . ?
C34 C35 H35B 110.3 . . ?
H35A C35 H35B 108.5 . . ?
C35 C36 C37 96.0(19) . . ?
C35 C36 H36A 112.6 . . ?
C37 C36 H36A 112.6 . . ?
C35 C36 H36B 112.6 . . ?
C37 C36 H36B 112.6 . . ?
H36A C36 H36B 110.1 . . ?
O8 C37 C36 91.9(15) . . ?
O8 C37 K1 44.9(10) . . ?
C36 C37 K1 127.6(16) . . ?
O8 C37 H37A 113.3 . . ?
C36 C37 H37A 113.3 . . ?
K1 C37 H37A 73.6 . . ?
O8 C37 H37B 113.3 . . ?
C36 C37 H37B 113.3 . . ?
K1 C37 H37B 111.3 . . ?
H37A C37 H37B 110.6 . . ?
O7' C30' C31' 92.0(17) . . ?
O7' C30' H30C 113.3 . . ?
C31' C30' H30C 113.3 . . ?
O7' C30' H30D 113.3 . . ?
C31' C30' H30D 113.3 . . ?
H30C C30' H30D 110.6 . . ?
C32' C31' C30' 118.4(19) . . ?
C32' C31' H31C 107.7 . . ?
C30' C31' H31C 107.7 . . ?
C32' C31' H31D 107.7 . . ?
C30' C31' H31D 107.7 . . ?
H31C C31' H31D 107.1 . . ?
C33' C32' C31' 84.5(19) . . ?
C33' C32' H32C 114.6 . . ?
C31' C32' H32C 114.6 . . ?
C33' C32' H32D 114.6 . . ?
C31' C32' H32D 114.6 . . ?
H32C C32' H32D 111.7 . . ?
O7' C33' C32' 108(2) . . ?
O7' C33' K1 53.2(14) . . ?
C32' C33' K1 159(2) . . ?
O7' C33' H33C 110.2 . . ?
C32' C33' H33C 110.2 . . ?
K1 C33' H33C 85.9 . . ?
O7' C33' H33D 110.2 . . ?
C32' C33' H33D 110.2 . . ?
K1 C33' H33D 74.9 . . ?
H33C C33' H33D 108.5 . . ?
O8' C34' C35' 107.3(19) . . ?
O8' C34' H34C 110.2 . . ?
C35' C34' H34C 110.2 . . ?
O8' C34' H34D 110.2 . . ?
C35' C34' H34D 110.2 . . ?
H34C C34' H34D 108.5 . . ?
C34' C35' C36' 89.8(19) . . ?
C34' C35' H35C 113.7 . . ?
C36' C35' H35C 113.7 . . ?
C34' C35' H35D 113.7 . . ?
C36' C35' H35D 113.7 . . ?
H35C C35' H35D 110.9 . . ?
C37' C36' C35' 99.9(18) . . ?
C37' C36' H36C 111.8 . . ?
C35' C36' H36C 111.8 . . ?
C37' C36' H36D 111.8 . . ?
C35' C36' H36D 111.8 . . ?
H36C C36' H36D 109.5 . . ?
O8' C37' C36' 103.4(19) . . ?
O8' C37' H37C 111.1 . . ?
C36' C37' H37C 111.1 . . ?
O8' C37' H37D 111.1 . . ?
C36' C37' H37D 111.1 . . ?
H37C C37' H37D 109.1 . . ?
C1S O1S C4S 103(2) . . ?
O1S C1S C2S 109(2) . . ?
O1S C1S H1SA 109.9 . . ?
C2S C1S H1SA 109.9 . . ?
O1S C1S H1SB 109.9 . . ?
C2S C1S H1SB 109.9 . . ?
H1SA C1S H1SB 108.3 . . ?
C3S C2S C1S 105(2) . . ?
C3S C2S H2SA 110.9 . . ?
C1S C2S H2SA 110.9 . . ?
C3S C2S H2SB 110.9 . . ?
C1S C2S H2SB 110.9 . . ?
H2SA C2S H2SB 108.9 . . ?
C2S C3S C4S 102(2) . . ?
C2S C3S H3SA 111.5 . . ?
C4S C3S H3SA 111.5 . . ?
C2S C3S H3SB 111.5 . . ?
C4S C3S H3SB 111.5 . . ?
H3SA C3S H3SB 109.3 . . ?
O1S C4S C3S 112(3) . . ?
O1S C4S H4SA 109.2 . . ?
C3S C4S H4SA 109.2 . . ?
O1S C4S H4SB 109.2 . . ?
C3S C4S H4SB 109.2 . . ?
H4SA C4S H4SB 107.9 . . ?
C1S' O1S' C4S' 110(2) . . ?
O1S' C1S' C2S' 107(2) . . ?
O1S' C1S' H1SC 110.3 . . ?
C2S' C1S' H1SC 110.3 . . ?
O1S' C1S' H1SD 110.3 . . ?
C2S' C1S' H1SD 110.3 . . ?
H1SC C1S' H1SD 108.6 . . ?
C1S' C2S' C3S' 107(2) . . ?
C1S' C2S' H2SC 110.4 . . ?
C3S' C2S' H2SC 110.4 . . ?
C1S' C2S' H2SD 110.4 . . ?
C3S' C2S' H2SD 110.4 . . ?
H2SC C2S' H2SD 108.6 . . ?
C4S' C3S' C2S' 103(2) . . ?
C4S' C3S' H3SC 111.1 . . ?
C2S' C3S' H3SC 111.1 . . ?
C4S' C3S' H3SD 111.1 . . ?
C2S' C3S' H3SD 111.1 . . ?
H3SC C3S' H3SD 109.1 . . ?
O1S' C4S' C3S' 109(2) . . ?
O1S' C4S' H4SC 109.9 . . ?
C3S' C4S' H4SC 109.9 . . ?
O1S' C4S' H4SD 109.9 . . ?
C3S' C4S' H4SD 109.9 . . ?
H4SC C4S' H4SD 108.3 . . ?
C5S O2S C8S 112(2) . . ?
O2S C5S C6S 98(2) . . ?
O2S C5S H5SA 112.2 . . ?
C6S C5S H5SA 112.2 . . ?
O2S C5S H5SB 112.2 . . ?
C6S C5S H5SB 112.2 . . ?
H5SA C5S H5SB 109.8 . . ?
O2S C8S C7S 102(2) . . ?
O2S C8S H8SA 111.4 . . ?
C7S C8S H8SA 111.4 . . ?
O2S C8S H8SB 111.4 . . ?
C7S C8S H8SB 111.4 . . ?
H8SA C8S H8SB 109.3 . . ?
C6S C7S C8S 105(2) . . ?
C6S C7S H7SA 110.7 . . ?
C8S C7S H7SA 110.7 . . ?
C6S C7S H7SB 110.7 . . ?
C8S C7S H7SB 110.7 . . ?
H7SA C7S H7SB 108.8 . . ?
C7S C6S C5S 103(2) . . ?
C7S C6S H6SA 111.2 . . ?
C5S C6S H6SA 111.2 . . ?
C7S C6S H6SB 111.2 . . ?
C5S C6S H6SB 111.2 . . ?
H6SA C6S H6SB 109.1 . . ?
C8S' O2S' C5S' 111(2) . . ?
O2S' C5S' C6S' 107(2) . . ?
O2S' C5S' H5SC 110.3 . . ?
C6S' C5S' H5SC 110.3 . . ?
O2S' C5S' H5SD 110.3 . . ?
C6S' C5S' H5SD 110.3 . . ?
H5SC C5S' H5SD 108.6 . . ?
O2S' C8S' C7S' 98(2) . . ?
O2S' C8S' H8SC 112.1 . . ?
C7S' C8S' H8SC 112.1 . . ?
O2S' C8S' H8SD 112.1 . . ?
C7S' C8S' H8SD 112.1 . . ?
H8SC C8S' H8SD 109.8 . . ?
C8S' C7S' C6S' 107(2) . . ?
C8S' C7S' H7SC 110.4 . . ?
C6S' C7S' H7SC 110.4 . . ?
C8S' C7S' H7SD 110.4 . . ?
C6S' C7S' H7SD 110.4 . . ?
H7SC C7S' H7SD 108.6 . . ?
C7S' C6S' C5S' 100(2) . . ?
C7S' C6S' H6SC 111.8 . . ?
C5S' C6S' H6SC 111.8 . . ?
C7S' C6S' H6SD 111.8 . . ?
C5S' C6S' H6SD 111.8 . . ?
H6SC C6S' H6SD 109.5 . . ?
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
K1 O7 2.57(2) . ?
K1 O8 2.672(15) . ?
K1 O7' 2.74(3) . ?
K1 O8' 2.747(16) . ?
K1 O1 2.777(5) . ?
K1 O3 2.782(4) . ?
K1 O5 2.787(5) . ?
K1 O2 2.792(5) . ?
K1 O4 2.804(5) . ?
K1 O6 2.808(5) . ?
K1 C33' 3.35(2) . ?
K1 C37 3.49(2) . ?
N1 C8 1.412(12) . ?
N1 C7 1.550(13) . ?
N1 C7' 1.553(13) . ?
N1 B1 1.570(13) . ?
O1 C29 1.405(9) . ?
O1 C18 1.426(9) . ?
O2 C19 1.413(9) . ?
O2 C20 1.434(9) . ?
O3 C22 1.419(9) . ?
O3 C21 1.438(10) . ?
O4 C24 1.404(10) . ?
O4 C23 1.430(8) . ?
O5 C26 1.413(8) . ?
O5 C25 1.414(8) . ?
O6 C28 1.420(9) . ?
O6 C27 1.421(10) . ?
O7 C30 1.425(10) . ?
O7 C33 1.427(10) . ?
O8 C34 1.424(10) . ?
O8 C37 1.441(10) . ?
O7' C30' 1.431(14) . ?
O7' C33' 1.439(14) . ?
O8' C34' 1.392(13) . ?
O8' C37' 1.451(13) . ?
B1 C12 1.599(9) . ?
B1 C1 1.607(10) . ?
B1 H1 1.10(6) . ?
C1 C6 1.372(12) . ?
C1 C2 1.383(12) . ?
C2 C3 1.392(14) . ?
C2 H2A 0.9500 . ?
C3 C4 1.317(18) . ?
C3 H3A 0.9500 . ?
C4 C5 1.349(17) . ?
C4 H4A 0.9500 . ?
C5 C6 1.458(13) . ?
C5 H5A 0.9500 . ?
C6 C7 1.552(12) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7' C17 1.563(12) . ?
C7' H7'A 0.9900 . ?
C7' H7'B 0.9900 . ?
C8 C11 1.526(12) . ?
C8 C10' 1.533(12) . ?
C8 C10 1.536(12) . ?
C8 C9' 1.542(14) . ?
C8 C9 1.543(14) . ?
C8 C11' 1.548(12) . ?
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 . ?
C9' H9'A 0.9800 . ?
C9' H9'B 0.9800 . ?
C9' H9'C 0.9800 . ?
C10' H10D 0.9800 . ?
C10' H10E 0.9800 . ?
C10' H10F 0.9800 . ?
C11' H11D 0.9800 . ?
C11' H11E 0.9800 . ?
C11' H11F 0.9800 . ?
C12 C13 1.375(12) . ?
C12 C17 1.386(12) . ?
C13 C14 1.401(13) . ?
C13 H13A 0.9500 . ?
C14 C15 1.312(17) . ?
C14 H14A 0.9500 . ?
C15 C16 1.353(16) . ?
C15 H15A 0.9500 . ?
C16 C17 1.461(13) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C19 1.509(12) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.479(12) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.514(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.490(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.493(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.491(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.531(10) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.547(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.547(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.543(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.527(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.528(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C30' C31' 1.555(14) . ?
C30' H30C 0.9900 . ?
C30' H30D 0.9900 . ?
C31' C32' 1.528(14) . ?
C31' H31C 0.9900 . ?
C31' H31D 0.9900 . ?
C32' C33' 1.501(14) . ?
C32' H32C 0.9900 . ?
C32' H32D 0.9900 . ?
C33' H33C 0.9900 . ?
C33' H33D 0.9900 . ?
C34' C35' 1.522(14) . ?
C34' H34C 0.9900 . ?
C34' H34D 0.9900 . ?
C35' C36' 1.544(14) . ?
C35' H35C 0.9900 . ?
C35' H35D 0.9900 . ?
C36' C37' 1.539(14) . ?
C36' H36C 0.9900 . ?
C36' H36D 0.9900 . ?
C37' H37C 0.9900 . ?
C37' H37D 0.9900 . ?
O1S C1S 1.420(13) . ?
O1S C4S 1.431(13) . ?
C1S C2S 1.543(14) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.533(14) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.537(14) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
O1S' C1S' 1.424(13) . ?
O1S' C4S' 1.426(13) . ?
C1S' C2S' 1.531(14) . ?
C1S' H1SC 0.9900 . ?
C1S' H1SD 0.9900 . ?
C2S' C3S' 1.537(14) . ?
C2S' H2SC 0.9900 . ?
C2S' H2SD 0.9900 . ?
C3S' C4S' 1.531(14) . ?
C3S' H3SC 0.9900 . ?
C3S' H3SD 0.9900 . ?
C4S' H4SC 0.9900 . ?
C4S' H4SD 0.9900 . ?
O2S C5S 1.426(14) . ?
O2S C8S 1.440(14) . ?
C5S C6S 1.537(14) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C8S C7S 1.537(14) . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C7S C6S 1.535(14) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
O2S' C8S' 1.416(14) . ?
O2S' C5S' 1.433(14) . ?
C5S' C6S' 1.540(14) . ?
C5S' H5SC 0.9900 . ?
C5S' H5SD 0.9900 . ?
C8S' C7S' 1.532(14) . ?
C8S' H8SC 0.9900 . ?
C8S' H8SD 0.9900 . ?
C7S' C6S' 1.537(14) . ?
C7S' H7SC 0.9900 . ?
C7S' H7SD 0.9900 . ?
C6S' H6SC 0.9900 . ?
C6S' H6SD 0.9900 . ?
