#------------------------------------------------------------------------------
#$Date: 2025-08-06 00:17:58 +0300 (Wed, 06 Aug 2025) $
#$Revision: 301545 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/48/1574809.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_1574809
loop_
_publ_author_name
'Wang, Yuyi'
'Shi, Tao'
'Yue, Ling'
'Zhou, Guijiang'
'Su, Bochao'
_publ_section_title
;
 Carbene-stabilized 6,12-diboraanthanthrenes: unveiling the multistage
 redox properties of polycyclic aromatic hydrocarbons featuring
 electron-rich boron centers.
;
_journal_issue                   27
_journal_name_full               'Chemical science'
_journal_page_first              12510
_journal_page_last               12518
_journal_paper_doi               10.1039/d5sc02449h
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C104 H160 B2 K2 N6 O14'
_chemical_formula_weight         1818.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-01-16 deposited with the CCDC.	2025-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.128(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.9184(6)
_cell_length_b                   17.1615(7)
_cell_length_c                   20.7225(9)
_cell_measurement_reflns_used    9831
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.69
_cell_measurement_theta_min      3.40
_cell_volume                     5096.6(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48818
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.687
_diffrn_reflns_theta_max         66.687
_diffrn_reflns_theta_min         3.400
_exptl_absorpt_coefficient_mu    1.320
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_description       block
_exptl_crystal_F_000             1972
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         8985
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0455
_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)+(0.0782P)²+1.8569P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1328
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7902
_reflns_number_total             8985
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc02449h2.cif
_cod_data_source_block           su11
_cod_depositor_comments
'Adding full bibliography for 1574804--1574812.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1574809
_shelx_shelxl_version_number     2014/7
_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   0.837
_shelx_estimated_absorpt_t_max   0.890
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'
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 0.29854(2) 0.83036(2) 0.44110(2) 0.02988(11) Uani 1 1 d . . . . .
O2 O 0.41810(9) 0.73366(7) 0.39910(6) 0.0349(3) Uani 1 1 d . . . . .
O5 O 0.35944(9) 0.98582(7) 0.46439(6) 0.0371(3) Uani 1 1 d . . . . .
O1 O 0.45245(8) 0.77225(7) 0.53492(6) 0.0350(3) Uani 1 1 d . . . . .
O3 O 0.12490(9) 0.76029(8) 0.39071(7) 0.0421(3) Uani 1 1 d . . . . .
O4 O 0.16309(9) 0.84264(8) 0.51367(7) 0.0416(3) Uani 1 1 d . . . . .
O6 O 0.26526(9) 0.93890(8) 0.33070(6) 0.0397(3) Uani 1 1 d . . . . .
N1 N 0.72091(9) 0.67694(8) 0.47480(7) 0.0267(3) Uani 1 1 d . . . . .
N3 N 0.35373(11) 0.89035(9) 0.58148(8) 0.0358(3) Uani 1 1 d . . . . .
C9 C 0.46660(11) 0.48811(9) 0.46767(8) 0.0251(3) Uani 1 1 d . . . . .
N2 N 0.24234(11) 0.77316(10) 0.29825(8) 0.0396(4) Uani 1 1 d . . . . .
C11 C 0.73727(11) 0.60512(10) 0.46479(8) 0.0271(3) Uani 1 1 d . . . . .
C8 C 0.37669(11) 0.46195(9) 0.46661(8) 0.0268(3) Uani 1 1 d . . . . .
C5 C 0.42511(12) 0.47605(10) 0.34341(8) 0.0301(4) Uani 1 1 d . . . . .
C6 C 0.33924(12) 0.44262(10) 0.34514(9) 0.0339(4) Uani 1 1 d . . . . .
H10 H 0.2966 0.4247 0.3048 0.041 Uiso 1 1 calc R U . . .
C15 C 0.77325(12) 0.74435(10) 0.47018(9) 0.0287(4) Uani 1 1 d . . . . .
C7 C 0.31748(12) 0.43598(10) 0.40441(9) 0.0315(4) Uani 1 1 d . . . . .
H11 H 0.2596 0.4127 0.4041 0.038 Uiso 1 1 calc R U . . .
C1 C 0.58116(11) 0.52671(9) 0.40196(8) 0.0279(3) Uani 1 1 d . . . . .
C10 C 0.49242(11) 0.49594(9) 0.40498(8) 0.0265(3) Uani 1 1 d . . . . .
C4 C 0.44318(13) 0.49133(11) 0.28086(9) 0.0364(4) Uani 1 1 d . . . . .
H8 H 0.3983 0.4773 0.2402 0.044 Uiso 1 1 calc R U . . .
C20 C 0.83541(12) 0.77616(10) 0.52856(9) 0.0317(4) Uani 1 1 d . . . . .
C2 C 0.59207(13) 0.54302(11) 0.33893(9) 0.0340(4) Uani 1 1 d . . . . .
H6 H 0.6484 0.5671 0.3365 0.041 Uiso 1 1 calc R U . . .
C14 C 0.82608(12) 0.57338(11) 0.44721(10) 0.0351(4) Uani 1 1 d . . . . .
C13 C 0.80433(12) 0.48585(11) 0.43383(10) 0.0361(4) Uani 1 1 d . . . . .
H3A H 0.7763 0.4776 0.3851 0.043 Uiso 1 1 calc R U . . .
H3B H 0.8632 0.4558 0.4475 0.043 Uiso 1 1 calc R U . . .
C25 C 0.85389(13) 0.73437(10) 0.59554(9) 0.0338(4) Uani 1 1 d . . . . .
H25 H 0.8380 0.6782 0.5856 0.041 Uiso 1 1 calc R U . . .
C34 C 0.48138(13) 0.68927(11) 0.45064(10) 0.0368(4) Uani 1 1 d . . . . .
H34A H 0.5308 0.6668 0.4329 0.044 Uiso 1 1 calc R U . . .
H34B H 0.4474 0.6458 0.4647 0.044 Uiso 1 1 calc R U . . .
C16 C 0.75223(13) 0.78713(11) 0.40930(9) 0.0357(4) Uani 1 1 d . . . . .
C3 C 0.52443(13) 0.52592(12) 0.27882(9) 0.0381(4) Uani 1 1 d . . . . .
H7 H 0.5351 0.5384 0.2369 0.046 Uiso 1 1 calc R U . . .
C12 C 0.73715(12) 0.45548(10) 0.47232(9) 0.0342(4) Uani 1 1 d . . . . .
C33 C 0.52459(13) 0.73957(11) 0.50977(10) 0.0369(4) Uani 1 1 d . . . . .
H33A H 0.5676 0.7083 0.5453 0.044 Uiso 1 1 calc R U . . .
H33B H 0.5609 0.7819 0.4964 0.044 Uiso 1 1 calc R U . . .
C17 C 0.79720(14) 0.85798(11) 0.40793(11) 0.0425(5) Uani 1 1 d . . . . .
H17 H 0.7847 0.8860 0.3669 0.051 Uiso 1 1 calc R U . . .
C32 C 0.48533(14) 0.79461(12) 0.60285(9) 0.0400(4) Uani 1 1 d . . . . .
H32A H 0.5352 0.8342 0.6082 0.048 Uiso 1 1 calc R U . . .
H32B H 0.5116 0.7489 0.6309 0.048 Uiso 1 1 calc R U . . .
C38 C 0.37347(15) 1.01864(11) 0.52967(10) 0.0422(4) Uani 1 1 d . . . . .
H38A H 0.3132 1.0375 0.5351 0.051 Uiso 1 1 calc R U . . .
H38B H 0.4165 1.0636 0.5352 0.051 Uiso 1 1 calc R U . . .
C18 C 0.85934(14) 0.88871(11) 0.46434(12) 0.0442(5) Uani 1 1 d . . . . .
H18 H 0.8896 0.9369 0.4620 0.053 Uiso 1 1 calc R U . . .
C19 C 0.87711(13) 0.84838(11) 0.52456(11) 0.0379(4) Uani 1 1 d . . . . .
H19 H 0.9184 0.8702 0.5638 0.046 Uiso 1 1 calc R U . . .
C31 C 0.40486(15) 0.82797(12) 0.62490(9) 0.0406(4) Uani 1 1 d . . . . .
H31A H 0.3607 0.7854 0.6263 0.049 Uiso 1 1 calc R U . . .
H31B H 0.4291 0.8486 0.6711 0.049 Uiso 1 1 calc R U . . .
C37 C 0.41389(14) 0.95808(12) 0.58217(10) 0.0414(4) Uani 1 1 d . . . . .
H37A H 0.4737 0.9397 0.5758 0.050 Uiso 1 1 calc R U . . .
H37B H 0.4278 0.9829 0.6270 0.050 Uiso 1 1 calc R U . . .
C28 C 0.67911(16) 0.75875(13) 0.34735(10) 0.0446(5) Uani 1 1 d . . . . .
H28 H 0.6641 0.7034 0.3554 0.054 Uiso 1 1 calc R U . . .
C27 C 0.95598(14) 0.73766(13) 0.63757(11) 0.0454(5) Uani 1 1 d . . . . .
H27A H 0.9959 0.7165 0.6114 0.068 Uiso 1 1 calc R U . . .
H27B H 0.9638 0.7068 0.6785 0.068 Uiso 1 1 calc R U . . .
H27C H 0.9735 0.7919 0.6496 0.068 Uiso 1 1 calc R U . . .
C46 C 0.05386(14) 0.78477(15) 0.41975(12) 0.0519(5) Uani 1 1 d . . . . .
H46A H 0.0000 0.7488 0.4063 0.062 Uiso 1 1 calc R U . . .
H46B H 0.0322 0.8376 0.4035 0.062 Uiso 1 1 calc R U . . .
C39 C 0.31011(15) 1.03827(11) 0.41363(10) 0.0434(5) Uani 1 1 d . . . . .
H39A H 0.3379 1.0909 0.4223 0.052 Uiso 1 1 calc R U . . .
H39B H 0.2441 1.0416 0.4143 0.052 Uiso 1 1 calc R U . . .
C44 C 0.19418(15) 0.85155(14) 0.58464(10) 0.0462(5) Uani 1 1 d . . . . .
H44A H 0.2178 0.8011 0.6058 0.055 Uiso 1 1 calc R U . . .
H44B H 0.1415 0.8682 0.6018 0.055 Uiso 1 1 calc R U . . .
C43 C 0.27050(15) 0.91146(13) 0.60233(11) 0.0462(5) Uani 1 1 d . . . . .
H43A H 0.2458 0.9615 0.5809 0.055 Uiso 1 1 calc R U . . .
H43B H 0.2890 0.9195 0.6516 0.055 Uiso 1 1 calc R U . . .
C45 C 0.09139(14) 0.78536(14) 0.49431(11) 0.0474(5) Uani 1 1 d . . . . .
H45A H 0.0406 0.7974 0.5150 0.057 Uiso 1 1 calc R U . . .
H45B H 0.1169 0.7334 0.5102 0.057 Uiso 1 1 calc R U . . .
C26 C 0.78976(16) 0.76479(13) 0.63563(11) 0.0479(5) Uani 1 1 d . . . . .
H26A H 0.8043 0.8196 0.6472 0.072 Uiso 1 1 calc R U . . .
H26B H 0.7991 0.7341 0.6769 0.072 Uiso 1 1 calc R U . . .
H26C H 0.7247 0.7602 0.6086 0.072 Uiso 1 1 calc R U . . .
C21 C 0.91341(13) 0.58688(12) 0.50584(12) 0.0460(5) Uani 1 1 d . . . . .
H21A H 0.9667 0.5601 0.4968 0.069 Uiso 1 1 calc R U . . .
H21B H 0.9030 0.5663 0.5473 0.069 Uiso 1 1 calc R U . . .
H21C H 0.9264 0.6429 0.5110 0.069 Uiso 1 1 calc R U . . .
C35 C 0.37984(14) 0.68503(12) 0.34221(10) 0.0423(5) Uani 1 1 d . . . . .
H35A H 0.3395 0.6446 0.3537 0.051 Uiso 1 1 calc R U . . .
H35B H 0.4307 0.6587 0.3286 0.051 Uiso 1 1 calc R U . . .
C23 C 0.79048(14) 0.43143(12) 0.54368(11) 0.0444(5) Uani 1 1 d . . . . .
H23A H 0.8368 0.3916 0.5418 0.067 Uiso 1 1 calc R U . . .
H23B H 0.7467 0.4103 0.5667 0.067 Uiso 1 1 calc R U . . .
H23C H 0.8222 0.4770 0.5682 0.067 Uiso 1 1 calc R U . . .
C22 C 0.84549(15) 0.61105(12) 0.38490(11) 0.0449(5) Uani 1 1 d . . . . .
H22A H 0.8601 0.6664 0.3938 0.067 Uiso 1 1 calc R U . . .
H22B H 0.7902 0.6059 0.3464 0.067 Uiso 1 1 calc R U . . .
H22C H 0.8985 0.5848 0.3750 0.067 Uiso 1 1 calc R U . . .
C36 C 0.32324(15) 0.73508(14) 0.28509(10) 0.0465(5) Uani 1 1 d . . . . .
H36A H 0.3646 0.7757 0.2750 0.056 Uiso 1 1 calc R U . . .
H36B H 0.3014 0.7021 0.2446 0.056 Uiso 1 1 calc R U . . .
C24 C 0.68890(14) 0.38178(11) 0.43694(12) 0.0435(5) Uani 1 1 d . . . . .
H24A H 0.7354 0.3406 0.4399 0.065 Uiso 1 1 calc R U . . .
H24B H 0.6586 0.3935 0.3896 0.065 Uiso 1 1 calc R U . . .
H24C H 0.6420 0.3642 0.4587 0.065 Uiso 1 1 calc R U . . .
C42 C 0.21106(17) 0.83773(13) 0.25068(10) 0.0510(5) Uani 1 1 d . . . . .
H42A H 0.1462 0.8516 0.2496 0.061 Uiso 1 1 calc R U . . .
H42B H 0.2106 0.8199 0.2052 0.061 Uiso 1 1 calc R U . . .
C47 C 0.08950(15) 0.74533(15) 0.32101(12) 0.0525(5) Uani 1 1 d . . . . .
H47A H 0.0625 0.7936 0.2974 0.063 Uiso 1 1 calc R U . . .
H47B H 0.0395 0.7056 0.3134 0.063 Uiso 1 1 calc R U . . .
C41 C 0.27099(17) 0.90943(13) 0.26762(10) 0.0504(5) Uani 1 1 d . . . . .
H41A H 0.3365 0.8964 0.2702 0.060 Uiso 1 1 calc R U . . .
H41B H 0.2491 0.9494 0.2323 0.060 Uiso 1 1 calc R U . . .
C40 C 0.31517(16) 1.01010(13) 0.34658(11) 0.0486(5) Uani 1 1 d . . . . .
H40A H 0.2879 1.0496 0.3119 0.058 Uiso 1 1 calc R U . . .
H40B H 0.3812 1.0020 0.3473 0.058 Uiso 1 1 calc R U . . .
C48 C 0.16754(15) 0.71639(13) 0.29353(11) 0.0480(5) Uani 1 1 d . . . . .
H48A H 0.1946 0.6688 0.3183 0.058 Uiso 1 1 calc R U . . .
H48B H 0.1409 0.7019 0.2458 0.058 Uiso 1 1 calc R U . . .
B1 B 0.66534(13) 0.53336(11) 0.46937(10) 0.0285(4) Uani 1 1 d . . . . .
C30 C 0.58972(16) 0.80614(15) 0.33617(12) 0.0554(6) Uani 1 1 d . . . . .
H30A H 0.5652 0.8005 0.3752 0.083 Uiso 1 1 calc R U . . .
H30B H 0.5434 0.7872 0.2959 0.083 Uiso 1 1 calc R U . . .
H30C H 0.6031 0.8612 0.3303 0.083 Uiso 1 1 calc R U . . .
O7 O 0.0289(2) 0.56255(17) 0.19179(16) 0.1252(10) Uani 1 1 d . . . . .
C29 C 0.7123(2) 0.76072(17) 0.28332(12) 0.0643(7) Uani 1 1 d . . . . .
H29A H 0.7185 0.8150 0.2704 0.096 Uiso 1 1 calc R U . . .
H29B H 0.6667 0.7339 0.2469 0.096 Uiso 1 1 calc R U . . .
H29C H 0.7729 0.7346 0.2920 0.096 Uiso 1 1 calc R U . . .
C51 C 0.0798(2) 0.4548(2) 0.2593(2) 0.1041(13) Uani 1 1 d . . . . .
H51A H 0.1355 0.4453 0.2976 0.125 Uiso 1 1 calc R U . . .
H51B H 0.0564 0.4042 0.2384 0.125 Uiso 1 1 calc R U . . .
C50 C 0.0068(3) 0.4956(3) 0.2819(2) 0.1027(12) Uani 1 1 d . . . . .
H50A H -0.0370 0.4579 0.2930 0.123 Uiso 1 1 calc R U . . .
H50B H 0.0347 0.5280 0.3219 0.123 Uiso 1 1 calc R U . . .
C49 C -0.0400(2) 0.5432(2) 0.2257(3) 0.1060(13) Uani 1 1 d . . . . .
H49A H -0.0648 0.5910 0.2412 0.127 Uiso 1 1 calc R U . . .
H49B H -0.0924 0.5143 0.1954 0.127 Uiso 1 1 calc R U . . .
C52 C 0.1020(3) 0.5064(2) 0.2108(3) 0.1171(15) Uani 1 1 d . . . . .
H52A H 0.1624 0.5326 0.2308 0.141 Uiso 1 1 calc R U . . .
H52B H 0.1067 0.4765 0.1710 0.141 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 '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
O2 K1 O1 61.13(4) . . ?
O2 K1 O3 103.80(4) . . ?
O1 K1 O3 128.01(4) . . ?
O2 K1 O5 114.79(4) . . ?
O1 K1 O5 93.22(4) . . ?
O3 K1 O5 134.11(4) . . ?
O2 K1 O4 146.27(4) . . ?
O1 K1 O4 103.27(4) . . ?
O3 K1 O4 60.40(4) . . ?
O5 K1 O4 94.70(4) . . ?
O2 K1 O6 97.04(4) . . ?
O1 K1 O6 136.11(4) . . ?
O3 K1 O6 92.54(4) . . ?
O5 K1 O6 60.03(4) . . ?
O4 K1 O6 112.38(4) . . ?
O2 K1 N3 119.36(4) . . ?
O1 K1 N3 59.00(4) . . ?
O3 K1 N3 119.46(4) . . ?
O5 K1 N3 61.10(4) . . ?
O4 K1 N3 60.12(4) . . ?
O6 K1 N3 119.44(4) . . ?
O2 K1 N2 61.27(4) . . ?
O1 K1 N2 121.79(4) . . ?
O3 K1 N2 60.91(4) . . ?
O5 K1 N2 117.79(4) . . ?
O4 K1 N2 120.00(4) . . ?
O6 K1 N2 59.39(4) . . ?
N3 K1 N2 178.82(5) . . ?
C35 O2 C34 109.53(13) . . ?
C35 O2 K1 117.95(10) . . ?
C34 O2 K1 115.86(10) . . ?
C39 O5 C38 111.13(14) . . ?
C39 O5 K1 113.35(11) . . ?
C38 O5 K1 119.48(11) . . ?
C32 O1 C33 112.43(14) . . ?
C32 O1 K1 126.71(10) . . ?
C33 O1 K1 116.64(10) . . ?
C47 O3 C46 112.02(16) . . ?
C47 O3 K1 120.36(12) . . ?
C46 O3 K1 116.08(12) . . ?
C44 O4 C45 111.64(15) . . ?
C44 O4 K1 118.66(11) . . ?
C45 O4 K1 112.83(11) . . ?
C40 O6 C41 110.86(15) . . ?
C40 O6 K1 114.08(11) . . ?
C41 O6 K1 117.20(12) . . ?
C11 N1 C15 129.87(14) . . ?
C37 N3 C31 111.07(15) . . ?
C37 N3 C43 111.51(15) . . ?
C31 N3 C43 109.71(15) . . ?
C37 N3 K1 106.62(10) . . ?
C31 N3 K1 107.59(10) . . ?
C43 N3 K1 110.22(11) . . ?
C8 C9 C10 120.05(15) . . ?
C8 C9 C9 119.88(18) . 3_666 ?
C10 C9 C9 119.99(18) . 3_666 ?
C36 N2 C48 110.08(17) . . ?
C36 N2 C42 109.64(17) . . ?
C48 N2 C42 111.26(16) . . ?
C36 N2 K1 108.08(11) . . ?
C48 N2 K1 106.37(11) . . ?
C42 N2 K1 111.32(12) . . ?
N1 C11 C14 125.61(15) . . ?
N1 C11 B1 123.37(14) . . ?
C14 C11 B1 111.02(13) . . ?
C9 C8 C7 117.69(15) . . ?
C9 C8 B1 123.71(15) . 3_666 ?
C7 C8 B1 118.39(14) . 3_666 ?
C6 C5 C4 120.10(16) . . ?
C6 C5 C10 119.44(16) . . ?
C4 C5 C10 120.44(16) . . ?
C7 C6 C5 120.17(16) . . ?
C20 C15 N1 120.10(15) . . ?
C20 C15 C16 119.48(16) . . ?
N1 C15 C16 119.62(16) . . ?
C6 C7 C8 123.40(16) . . ?
C2 C1 C10 117.60(16) . . ?
C2 C1 B1 122.51(15) . . ?
C10 C1 B1 119.65(14) . . ?
C5 C10 C1 118.32(15) . . ?
C5 C10 C9 118.62(15) . . ?
C1 C10 C9 122.98(15) . . ?
C3 C4 C5 120.37(17) . . ?
C19 C20 C15 119.21(17) . . ?
C19 C20 C25 120.11(17) . . ?
C15 C20 C25 120.63(15) . . ?
C1 C2 C3 123.44(17) . . ?
C21 C14 C22 106.53(16) . . ?
C21 C14 C13 112.28(16) . . ?
C22 C14 C13 109.65(15) . . ?
C21 C14 C11 110.54(15) . . ?
C22 C14 C11 114.64(15) . . ?
C13 C14 C11 103.34(14) . . ?
C12 C13 C14 111.82(14) . . ?
C20 C25 C26 110.77(15) . . ?
C20 C25 C27 113.70(15) . . ?
C26 C25 C27 110.70(17) . . ?
O2 C34 C33 110.47(14) . . ?
C17 C16 C15 118.78(18) . . ?
C17 C16 C28 120.04(17) . . ?
C15 C16 C28 121.12(16) . . ?
C4 C3 C2 119.48(17) . . ?
C23 C12 C13 110.79(15) . . ?
C23 C12 C24 106.75(16) . . ?
C13 C12 C24 108.57(15) . . ?
C23 C12 B1 113.56(15) . . ?
C13 C12 B1 102.11(13) . . ?
C24 C12 B1 114.97(14) . . ?
O1 C33 C34 109.17(14) . . ?
C18 C17 C16 122.05(18) . . ?
O1 C32 C31 108.67(15) . . ?
O5 C38 C37 109.69(15) . . ?
C17 C18 C19 119.18(18) . . ?
C18 C19 C20 121.22(19) . . ?
N3 C31 C32 114.34(15) . . ?
N3 C37 C38 114.79(16) . . ?
C16 C28 C30 110.53(18) . . ?
C16 C28 C29 113.24(19) . . ?
C30 C28 C29 109.55(18) . . ?
O3 C46 C45 109.38(16) . . ?
O5 C39 C40 109.48(17) . . ?
O4 C44 C43 109.47(16) . . ?
N3 C43 C44 113.87(16) . . ?
O4 C45 C46 109.44(17) . . ?
O2 C35 C36 108.78(16) . . ?
N2 C36 C35 114.64(16) . . ?
N2 C42 C41 113.75(17) . . ?
O3 C47 C48 109.57(17) . . ?
O6 C41 C42 108.72(17) . . ?
O6 C40 C39 109.58(16) . . ?
N2 C48 C47 114.07(18) . . ?
C1 B1 C8 109.26(14) . 3_666 ?
C1 B1 C11 111.53(14) . . ?
C8 B1 C11 114.54(14) 3_666 . ?
C1 B1 C12 107.95(14) . . ?
C8 B1 C12 113.11(14) 3_666 . ?
C11 B1 C12 100.06(13) . . ?
C52 O7 C49 107.7(3) . . ?
C52 C51 C50 105.2(3) . . ?
C49 C50 C51 104.4(3) . . ?
C50 C49 O7 106.1(3) . . ?
O7 C52 C51 107.5(3) . . ?
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 O2 2.7488(12) . ?
K1 O1 2.7507(12) . ?
K1 O3 2.7828(14) . ?
K1 O5 2.8164(13) . ?
K1 O4 2.8420(13) . ?
K1 O6 2.8842(13) . ?
K1 N3 2.9781(15) . ?
K1 N2 3.0084(16) . ?
O2 C35 1.428(2) . ?
O2 C34 1.433(2) . ?
O5 C39 1.424(2) . ?
O5 C38 1.426(2) . ?
O1 C32 1.409(2) . ?
O1 C33 1.434(2) . ?
O3 C47 1.417(3) . ?
O3 C46 1.420(2) . ?
O4 C44 1.422(3) . ?
O4 C45 1.426(3) . ?
O6 C40 1.421(2) . ?
O6 C41 1.426(2) . ?
N1 C11 1.285(2) . ?
N1 C15 1.414(2) . ?
N3 C37 1.466(3) . ?
N3 C31 1.468(2) . ?
N3 C43 1.469(2) . ?
C9 C8 1.409(2) . ?
C9 C10 1.460(2) . ?
C9 C9 1.488(3) 3_666 ?
N2 C36 1.463(3) . ?
N2 C48 1.464(3) . ?
N2 C42 1.470(3) . ?
C11 C14 1.566(2) . ?
C11 B1 1.653(2) . ?
C8 C7 1.417(2) . ?
C8 B1 1.619(2) 3_666 ?
C5 C6 1.413(3) . ?
C5 C4 1.420(3) . ?
C5 C10 1.429(2) . ?
C6 C7 1.360(3) . ?
C15 C20 1.413(3) . ?
C15 C16 1.417(2) . ?
C1 C2 1.389(2) . ?
C1 C10 1.443(2) . ?
C1 B1 1.602(2) . ?
C4 C3 1.361(3) . ?
C20 C19 1.400(3) . ?
C20 C25 1.518(3) . ?
C2 C3 1.399(3) . ?
C14 C21 1.532(3) . ?
C14 C22 1.542(3) . ?
C14 C13 1.546(3) . ?
C13 C12 1.535(3) . ?
C25 C26 1.523(3) . ?
C25 C27 1.531(3) . ?
C34 C33 1.491(3) . ?
C16 C17 1.393(3) . ?
C16 C28 1.516(3) . ?
C12 C23 1.528(3) . ?
C12 C24 1.537(3) . ?
C12 B1 1.703(2) . ?
C17 C18 1.379(3) . ?
C32 C31 1.511(3) . ?
C38 C37 1.504(3) . ?
C18 C19 1.387(3) . ?
C28 C30 1.524(3) . ?
C28 C29 1.540(3) . ?
C46 C45 1.490(3) . ?
C39 C40 1.493(3) . ?
C44 C43 1.502(3) . ?
C35 C36 1.515(3) . ?
C42 C41 1.504(3) . ?
C47 C48 1.515(3) . ?
B1 C8 1.619(2) 3_666 ?
O7 C52 1.426(5) . ?
O7 C49 1.436(5) . ?
C51 C52 1.446(5) . ?
C51 C50 1.476(5) . ?
C50 C49 1.434(5) . ?
