#------------------------------------------------------------------------------
#$Date: 2021-05-14 12:18:56 +0300 (Fri, 14 May 2021) $
#$Revision: 265214 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/03/4130328.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_4130328
loop_
_publ_author_name
'Kaese, Thomas'
'Hübner, Alexander'
'Bolte, Michael'
'Lerner, Hans-Wolfram'
'Wagner, Matthias'
_publ_section_title
;
 Forming B-B Bonds by the Controlled Reduction of a Tetraaryl-diborane(6).
;
_journal_issue                   19
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6224
_journal_page_last               6233
_journal_paper_doi               10.1021/jacs.6b02303
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C48 H65 B2 K O2'
_chemical_formula_sum            'C48 H65 B2 K O2'
_chemical_formula_weight         734.72
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6225(10)
_cell_length_b                   16.3106(8)
_cell_length_c                   19.6114(11)
_cell_measurement_reflns_used    24098
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      3.24
_cell_volume                     4357.5(5)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19597
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.241
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.270
_refine_diff_density_max         1.140
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
; 
 Flack x determined using 2502 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         7695
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1206P)²+1.4085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1820
_refine_ls_wR_factor_ref         0.1907
_reflns_Friedel_coverage         0.799
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                6424
_reflns_number_total             7695
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b02303_si_002.cif
_cod_data_source_block           wa1941
_cod_database_code               4130328
_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   0.945
_shelx_estimated_absorpt_t_max   0.959
_shelxl_version_number           2013-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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 0.22403(12) 0.77224(9) 0.44509(9) 0.0725(5) Uani 1 1 d . . . . .
B1 B 0.5303(4) 0.7041(3) 0.4642(2) 0.0271(10) Uani 1 1 d . . . . .
H1 H 0.465(4) 0.649(3) 0.476(2) 0.027(11) Uiso 1 1 d . . . . .
B2 B 0.5311(4) 0.6238(3) 0.5154(2) 0.0281(10) Uani 1 1 d . . . . .
C1 C 0.4738(3) 0.7830(2) 0.49093(19) 0.0264(8) Uani 1 1 d . . . . .
C2 C 0.4343(3) 0.7822(3) 0.5586(2) 0.0286(9) Uani 1 1 d . . . . .
C3 C 0.3674(4) 0.8437(3) 0.5767(2) 0.0356(10) Uani 1 1 d . . . . .
H3 H 0.3349 0.8396 0.6194 0.043 Uiso 1 1 calc R U . . .
C4 C 0.3466(4) 0.9101(3) 0.5352(2) 0.0349(10) Uani 1 1 d . . . . .
H4 H 0.3018 0.9509 0.5500 0.042 Uiso 1 1 calc R U . . .
C5 C 0.3917(3) 0.9168(3) 0.4715(2) 0.0307(9) Uani 1 1 d . . . . .
C6 C 0.4506(3) 0.8513(3) 0.4510(2) 0.0284(9) Uani 1 1 d . . . . .
H6 H 0.4772 0.8534 0.4062 0.034 Uiso 1 1 calc R U . . .
C7 C 0.3755(4) 0.9905(3) 0.4233(2) 0.0385(11) Uani 1 1 d . . . . .
C8 C 0.3227(7) 0.9618(5) 0.3588(3) 0.081(2) Uani 1 1 d . . . . .
H8A H 0.3617 0.9191 0.3364 0.121 Uiso 1 1 calc R U . . .
H8B H 0.3144 1.0083 0.3276 0.121 Uiso 1 1 calc R U . . .
H8C H 0.2582 0.9397 0.3709 0.121 Uiso 1 1 calc R U . . .
C9 C 0.3127(5) 1.0562(3) 0.4560(4) 0.0644(18) Uani 1 1 d . . . . .
H9A H 0.2487 1.0330 0.4681 0.097 Uiso 1 1 calc R U . . .
H9B H 0.3036 1.1016 0.4239 0.097 Uiso 1 1 calc R U . . .
H9C H 0.3453 1.0765 0.4973 0.097 Uiso 1 1 calc R U . . .
C10 C 0.4741(5) 1.0274(4) 0.4047(4) 0.0683(18) Uani 1 1 d . . . . .
H10A H 0.5153 0.9855 0.3833 0.102 Uiso 1 1 calc R U . . .
H10B H 0.5063 1.0478 0.4460 0.102 Uiso 1 1 calc R U . . .
H10C H 0.4642 1.0729 0.3727 0.102 Uiso 1 1 calc R U . . .
C11 C 0.5066(3) 0.6426(3) 0.5917(2) 0.0300(9) Uani 1 1 d . . . . .
C12 C 0.4636(3) 0.7197(3) 0.60936(19) 0.0309(9) Uani 1 1 d . . . . .
C13 C 0.4553(4) 0.7396(3) 0.6790(2) 0.0389(11) Uani 1 1 d . . . . .
H13 H 0.4282 0.7911 0.6914 0.047 Uiso 1 1 calc R U . . .
C14 C 0.4850(4) 0.6868(3) 0.7296(2) 0.0423(12) Uani 1 1 d . . . . .
H14 H 0.4774 0.7029 0.7759 0.051 Uiso 1 1 calc R U . . .
C15 C 0.5259(4) 0.6107(3) 0.7152(2) 0.0341(10) Uani 1 1 d . . . . .
C16 C 0.5363(4) 0.5919(3) 0.6466(2) 0.0332(9) Uani 1 1 d . . . . .
H16 H 0.5657 0.5408 0.6356 0.040 Uiso 1 1 calc R U . . .
C17 C 0.5580(4) 0.5533(3) 0.7723(2) 0.0427(12) Uani 1 1 d . . . . .
C18 C 0.6500(5) 0.5912(4) 0.8076(3) 0.0582(16) Uani 1 1 d . . . . .
H18A H 0.6716 0.5551 0.8447 0.087 Uiso 1 1 calc R U . . .
H18B H 0.6332 0.6451 0.8262 0.087 Uiso 1 1 calc R U . . .
H18C H 0.7030 0.5971 0.7742 0.087 Uiso 1 1 calc R U . . .
C19 C 0.4771(6) 0.5437(5) 0.8244(3) 0.077(2) Uani 1 1 d . . . . .
H19A H 0.4989 0.5066 0.8606 0.116 Uiso 1 1 calc R U . . .
H19B H 0.4186 0.5209 0.8023 0.116 Uiso 1 1 calc R U . . .
H19C H 0.4613 0.5973 0.8440 0.116 Uiso 1 1 calc R U . . .
C20 C 0.5866(5) 0.4687(4) 0.7467(3) 0.0583(16) Uani 1 1 d . . . . .
H20A H 0.6062 0.4343 0.7854 0.088 Uiso 1 1 calc R U . . .
H20B H 0.6416 0.4736 0.7147 0.088 Uiso 1 1 calc R U . . .
H20C H 0.5305 0.4435 0.7235 0.088 Uiso 1 1 calc R U . . .
C21 C 0.5579(3) 0.5391(3) 0.4817(2) 0.0291(9) Uani 1 1 d . . . . .
C22 C 0.5890(3) 0.5360(3) 0.4126(2) 0.0327(9) Uani 1 1 d . . . . .
C23 C 0.6020(4) 0.4584(3) 0.3827(2) 0.0389(10) Uani 1 1 d . . . . .
H23 H 0.6219 0.4556 0.3363 0.047 Uiso 1 1 calc R U . . .
C24 C 0.5872(4) 0.3863(3) 0.4179(3) 0.0429(12) Uani 1 1 d . . . . .
H24 H 0.5991 0.3354 0.3958 0.051 Uiso 1 1 calc R U . . .
C25 C 0.5551(4) 0.3868(3) 0.4852(2) 0.0386(11) Uani 1 1 d . . . . .
C26 C 0.5412(4) 0.4631(3) 0.5144(2) 0.0356(10) Uani 1 1 d . . . . .
H26 H 0.5186 0.4645 0.5602 0.043 Uiso 1 1 calc R U . . .
C27 C 0.5329(5) 0.3065(3) 0.5226(3) 0.0535(15) Uani 1 1 d . . . . .
C28 C 0.4479(8) 0.2632(6) 0.4881(5) 0.084(3) Uani 0.846(18) 1 d . U P A 1
H28A H 0.4338 0.2118 0.5120 0.126 Uiso 0.846(18) 1 calc R U P A 1
H28B H 0.4652 0.2512 0.4406 0.126 Uiso 0.846(18) 1 calc R U P A 1
H28C H 0.3897 0.2985 0.4892 0.126 Uiso 0.846(18) 1 calc R U P A 1
C29 C 0.5112(12) 0.3190(5) 0.5970(5) 0.086(4) Uani 0.846(18) 1 d . U P A 1
H29A H 0.5660 0.3480 0.6185 0.129 Uiso 0.846(18) 1 calc R U P A 1
H29B H 0.5023 0.2656 0.6191 0.129 Uiso 0.846(18) 1 calc R U P A 1
H29C H 0.4511 0.3515 0.6019 0.129 Uiso 0.846(18) 1 calc R U P A 1
C30 C 0.6239(9) 0.2503(6) 0.5174(5) 0.085(3) Uani 0.846(18) 1 d . U P A 1
H30A H 0.6801 0.2771 0.5392 0.128 Uiso 0.846(18) 1 calc R U P A 1
H30B H 0.6389 0.2400 0.4693 0.128 Uiso 0.846(18) 1 calc R U P A 1
H30C H 0.6104 0.1982 0.5404 0.128 Uiso 0.846(18) 1 calc R U P A 1
C28' C 0.567(6) 0.228(4) 0.486(3) 0.10(2) Uiso 0.154(18) 1 d . . P A 2
H28D H 0.5500 0.1799 0.5137 0.148 Uiso 0.154(18) 1 calc R U P A 2
H28E H 0.6383 0.2297 0.4793 0.148 Uiso 0.154(18) 1 calc R U P A 2
H28F H 0.5344 0.2238 0.4415 0.148 Uiso 0.154(18) 1 calc R U P A 2
C29' C 0.414(4) 0.299(4) 0.526(3) 0.082(17) Uiso 0.154(18) 1 d . . P A 2
H29D H 0.3958 0.2480 0.5504 0.124 Uiso 0.154(18) 1 calc R U P A 2
H29E H 0.3865 0.2973 0.4802 0.124 Uiso 0.154(18) 1 calc R U P A 2
H29F H 0.3866 0.3458 0.5511 0.124 Uiso 0.154(18) 1 calc R U P A 2
C30' C 0.579(5) 0.314(4) 0.594(3) 0.075(16) Uiso 0.154(18) 1 d . . P A 2
H30D H 0.5694 0.2628 0.6187 0.113 Uiso 0.154(18) 1 calc R U P A 2
H30E H 0.5477 0.3592 0.6184 0.113 Uiso 0.154(18) 1 calc R U P A 2
H30F H 0.6494 0.3251 0.5890 0.113 Uiso 0.154(18) 1 calc R U P A 2
C31 C 0.5835(3) 0.6916(3) 0.3937(2) 0.0292(9) Uani 1 1 d . . . . .
C32 C 0.6091(3) 0.6107(3) 0.3717(2) 0.0316(9) Uani 1 1 d . . . . .
C33 C 0.6588(4) 0.6042(3) 0.3091(2) 0.0405(11) Uani 1 1 d . . . . .
H33 H 0.6779 0.5512 0.2940 0.049 Uiso 1 1 calc R U . . .
C34 C 0.6811(4) 0.6700(3) 0.2686(2) 0.0418(12) Uani 1 1 d . . . . .
H34 H 0.7122 0.6613 0.2259 0.050 Uiso 1 1 calc R U . . .
C35 C 0.6587(3) 0.7499(3) 0.2893(2) 0.0356(11) Uani 1 1 d . . . . .
C36 C 0.6123(3) 0.7569(3) 0.3522(2) 0.0312(9) Uani 1 1 d . . . . .
H36 H 0.5990 0.8107 0.3683 0.037 Uiso 1 1 calc R U . . .
C37 C 0.6781(4) 0.8251(4) 0.2454(2) 0.0463(13) Uani 1 1 d . . . . .
C38 C 0.7392(5) 0.8045(4) 0.1818(3) 0.0587(16) Uani 1 1 d . . . . .
H38A H 0.7494 0.8544 0.1548 0.088 Uiso 1 1 calc R U . . .
H38B H 0.7044 0.7637 0.1543 0.088 Uiso 1 1 calc R U . . .
H38C H 0.8030 0.7823 0.1958 0.088 Uiso 1 1 calc R U . . .
C39 C 0.7314(5) 0.8921(3) 0.2862(3) 0.0552(15) Uani 1 1 d . . . . .
H39A H 0.7425 0.9399 0.2570 0.083 Uiso 1 1 calc R U . . .
H39B H 0.7947 0.8710 0.3024 0.083 Uiso 1 1 calc R U . . .
H39C H 0.6911 0.9082 0.3254 0.083 Uiso 1 1 calc R U . . .
C40 C 0.5785(5) 0.8592(5) 0.2207(3) 0.076(2) Uani 1 1 d . . . . .
H40A H 0.5896 0.9076 0.1922 0.113 Uiso 1 1 calc R U . . .
H40B H 0.5384 0.8743 0.2602 0.113 Uiso 1 1 calc R U . . .
H40C H 0.5443 0.8171 0.1940 0.113 Uiso 1 1 calc R U . . .
O41 O 0.2650(4) 0.7238(4) 0.3149(3) 0.102(2) Uani 1 1 d . . . . .
C42 C 0.3604(11) 0.7352(15) 0.2871(10) 0.076(6) Uani 0.53(4) 1 d . U P B 1
H42A H 0.4109 0.7372 0.3234 0.091 Uiso 0.53(4) 1 calc R U P B 1
H42B H 0.3641 0.7860 0.2596 0.091 Uiso 0.53(4) 1 calc R U P B 1
C42' C 0.3651(15) 0.6944(19) 0.3093(12) 0.082(7) Uiso 0.47(4) 1 d . . P B 2
H42C H 0.4124 0.7400 0.3152 0.099 Uiso 0.47(4) 1 calc R U P B 2
H42D H 0.3787 0.6520 0.3442 0.099 Uiso 0.47(4) 1 calc R U P B 2
C43 C 0.3717(11) 0.6616(10) 0.2442(7) 0.141(5) Uani 1 1 d . . . . .
H43A H 0.4269 0.6675 0.2117 0.169 Uiso 0.53(4) 1 calc R U P B 1
H43B H 0.3817 0.6117 0.2721 0.169 Uiso 0.53(4) 1 calc R U P B 1
H43C H 0.3978 0.6051 0.2472 0.169 Uiso 0.47(4) 1 calc R U P B 2
H43D H 0.4187 0.6945 0.2171 0.169 Uiso 0.47(4) 1 calc R U P B 2
C44 C 0.2791(19) 0.6599(12) 0.2097(7) 0.185(8) Uani 1 1 d . . . . .
H44A H 0.2642 0.6043 0.1922 0.222 Uiso 1 1 calc R U . . .
H44B H 0.2778 0.6993 0.1713 0.222 Uiso 1 1 calc R U . . .
C45 C 0.2086(9) 0.6843(8) 0.2644(7) 0.128(4) Uani 1 1 d . . . . .
H45A H 0.1582 0.7220 0.2460 0.154 Uiso 1 1 calc R U . . .
H45B H 0.1755 0.6354 0.2835 0.154 Uiso 1 1 calc R U . . .
O51 O 0.2439(5) 0.6138(3) 0.4609(3) 0.0884(16) Uani 1 1 d . . . . .
C52 C 0.2289(7) 0.5935(5) 0.5240(5) 0.086(2) Uani 1 1 d . . . . .
H52A H 0.1577 0.5928 0.5340 0.103 Uiso 1 1 calc R U . . .
H52B H 0.2608 0.6336 0.5548 0.103 Uiso 1 1 calc R U . . .
C53 C 0.2717(7) 0.5102(6) 0.5348(4) 0.094(3) Uani 1 1 d . . . . .
H53A H 0.3409 0.5137 0.5500 0.113 Uiso 1 1 calc R U . . .
H53B H 0.2334 0.4787 0.5687 0.113 Uiso 1 1 calc R U . . .
C54 C 0.2644(11) 0.4738(5) 0.4675(5) 0.118(4) Uani 1 1 d . . . . .
H54A H 0.3166 0.4324 0.4604 0.141 Uiso 1 1 calc R U . . .
H54B H 0.1996 0.4475 0.4608 0.141 Uiso 1 1 calc R U . . .
C55 C 0.2767(10) 0.5427(6) 0.4219(5) 0.109(3) Uani 1 1 d . . . . .
H55A H 0.2364 0.5356 0.3803 0.131 Uiso 1 1 calc R U . . .
H55B H 0.3464 0.5488 0.4084 0.131 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 0.0033 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'
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
O51 K1 O41 78.7(2) . .
O51 K1 B1 97.95(17) . 4_466
O41 K1 B1 136.22(16) . 4_466
O51 K1 B2 125.16(18) . 4_466
O41 K1 B2 122.95(18) . 4_466
B1 K1 B2 29.77(11) 4_466 4_466
O51 K1 C52 21.63(17) . .
O41 K1 C52 100.3(2) . .
B1 K1 C52 82.11(16) 4_466 .
B2 K1 C52 111.64(17) 4_466 .
O51 K1 C4 123.73(17) . .
O41 K1 C4 126.32(16) . .
B1 K1 C4 92.15(12) 4_466 .
B2 K1 C4 85.74(12) 4_466 .
C52 K1 C4 109.82(19) . .
O51 K1 C5 127.69(17) . .
O41 K1 C5 102.14(16) . .
B1 K1 C5 113.21(12) 4_466 .
B2 K1 C5 98.60(12) 4_466 .
C52 K1 C5 122.7(2) . .
C4 K1 C5 24.31(11) . .
O51 K1 C6 106.34(17) . .
O41 K1 C6 87.43(15) . .
B1 K1 C6 133.92(12) 4_466 .
B2 K1 C6 122.74(12) 4_466 .
C52 K1 C6 107.79(19) . .
C4 K1 C6 41.83(10) . .
C5 K1 C6 24.14(11) . .
O51 K1 C11 121.77(17) . 4_466
O41 K1 C11 95.71(16) . 4_466
B1 K1 C11 48.83(11) 4_466 4_466
B2 K1 C11 27.42(11) 4_466 4_466
C52 K1 C11 119.03(19) . 4_466
C4 K1 C11 106.21(11) . 4_466
C5 K1 C11 110.29(11) . 4_466
C6 K1 C11 131.51(11) . 4_466
O51 K1 C3 100.79(16) . .
O41 K1 C3 133.11(15) . .
B1 K1 C3 90.61(12) 4_466 .
B2 K1 C3 96.00(12) 4_466 .
C52 K1 C3 86.31(19) . .
C4 K1 C3 23.56(11) . .
C5 K1 C3 41.65(11) . .
C6 K1 C3 47.16(11) . .
C11 K1 C3 121.54(11) 4_466 .
O51 K1 C42' 71.1(6) . .
O41 K1 C42' 22.6(4) . .
B1 K1 C42' 155.8(4) 4_466 .
B2 K1 C42' 144.8(5) 4_466 .
C52 K1 C42' 91.4(6) . .
C4 K1 C42' 111.9(4) . .
C5 K1 C42' 89.9(4) . .
C6 K1 C42' 70.2(4) . .
C11 K1 C42' 118.0(4) 4_466 .
C3 K1 C42' 112.3(3) . .
O51 K1 C1 85.37(16) . .
O41 K1 C1 93.18(14) . .
B1 K1 C1 130.35(11) 4_466 .
B2 K1 C1 134.43(11) 4_466 .
C52 K1 C1 84.53(19) . .
C4 K1 C1 48.93(10) . .
C5 K1 C1 42.38(10) . .
C6 K1 C1 23.32(10) . .
C11 K1 C1 152.62(11) 4_466 .
C3 K1 C1 40.84(10) . .
C42' K1 C1 71.6(3) . .
C31 B1 C1 128.2(4) . .
C31 B1 B2 115.3(4) . .
C1 B1 B2 116.5(3) . .
C31 B1 K1 97.1(3) . 4_566
C1 B1 K1 96.8(2) . 4_566
B2 B1 K1 75.6(2) . 4_566
C31 B1 H1 113(2) . .
C1 B1 H1 100(2) . .
B2 B1 H1 48(2) . .
K1 B1 H1 123(2) 4_566 .
C11 B2 C21 128.6(4) . .
C11 B2 B1 115.1(4) . .
C21 B2 B1 116.3(4) . .
C11 B2 K1 80.8(3) . 4_566
C21 B2 K1 111.9(3) . 4_566
B1 B2 K1 74.6(2) . 4_566
C11 B2 H1 112(2) . .
C21 B2 H1 101(2) . .
B1 B2 H1 50(2) . .
K1 B2 H1 124(2) 4_566 .
C6 C1 C2 116.2(4) . .
C6 C1 B1 124.8(3) . .
C2 C1 B1 118.7(3) . .
C6 C1 K1 71.3(2) . .
C2 C1 K1 82.7(2) . .
B1 C1 K1 110.1(3) . .
C3 C2 C1 118.3(4) . .
C3 C2 C12 119.8(4) . .
C1 C2 C12 121.9(4) . .
C4 C3 C2 122.9(4) . .
C4 C3 K1 73.0(3) . .
C2 C3 K1 86.4(3) . .
C4 C3 H3 118.5 . .
C2 C3 H3 118.5 . .
K1 C3 H3 111.9 . .
C3 C4 C5 119.9(4) . .
C3 C4 K1 83.5(3) . .
C5 C4 K1 78.3(3) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
K1 C4 H4 108.4 . .
C6 C5 C4 116.8(4) . .
C6 C5 C7 120.1(4) . .
C4 C5 C7 123.1(4) . .
C6 C5 K1 78.9(3) . .
C4 C5 K1 77.4(3) . .
C7 C5 K1 111.0(3) . .
C5 C6 C1 125.3(4) . .
C5 C6 K1 76.9(3) . .
C1 C6 K1 85.4(3) . .
C5 C6 H6 117.3 . .
C1 C6 H6 117.3 . .
K1 C6 H6 109.5 . .
C9 C7 C10 108.8(5) . .
C9 C7 C8 107.6(5) . .
C10 C7 C8 109.8(5) . .
C9 C7 C5 111.8(4) . .
C10 C7 C5 109.3(4) . .
C8 C7 C5 109.6(4) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C16 C11 C12 116.4(4) . .
C16 C11 B2 123.6(4) . .
C12 C11 B2 119.5(4) . .
C16 C11 K1 98.9(3) . 4_566
C12 C11 K1 92.8(3) . 4_566
B2 C11 K1 71.7(2) . 4_566
C13 C12 C11 118.0(4) . .
C13 C12 C2 118.2(4) . .
C11 C12 C2 123.6(3) . .
C14 C13 C12 122.2(4) . .
C14 C13 H13 118.9 . .
C12 C13 H13 118.9 . .
C13 C14 C15 122.0(4) . .
C13 C14 H14 119.0 . .
C15 C14 H14 119.0 . .
C16 C15 C14 115.8(4) . .
C16 C15 C17 123.2(4) . .
C14 C15 C17 121.0(4) . .
C15 C16 C11 125.4(4) . .
C15 C16 H16 117.3 . .
C11 C16 H16 117.3 . .
C19 C17 C20 108.5(5) . .
C19 C17 C15 110.5(5) . .
C20 C17 C15 112.9(4) . .
C19 C17 C18 109.1(5) . .
C20 C17 C18 107.5(5) . .
C15 C17 C18 108.3(4) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C26 C21 C22 116.7(4) . .
C26 C21 B2 122.8(4) . .
C22 C21 B2 120.0(4) . .
C23 C22 C21 117.9(4) . .
C23 C22 C32 119.4(4) . .
C21 C22 C32 122.8(4) . .
C24 C23 C22 122.7(4) . .
C24 C23 H23 118.6 . .
C22 C23 H23 118.6 . .
C23 C24 C25 121.1(4) . .
C23 C24 H24 119.5 . .
C25 C24 H24 119.5 . .
C26 C25 C24 116.2(4) . .
C26 C25 C27 122.9(4) . .
C24 C25 C27 120.8(4) . .
C25 C26 C21 125.4(4) . .
C25 C26 H26 117.3 . .
C21 C26 H26 117.3 . .
C29 C27 C28 110.3(8) . .
C29 C27 C25 112.8(5) . .
C28 C27 C25 109.5(5) . .
C30' C27 C25 107(2) . .
C30' C27 C28' 112(4) . .
C25 C27 C28' 115(3) . .
C29 C27 C30 107.6(7) . .
C28 C27 C30 107.9(7) . .
C25 C27 C30 108.5(6) . .
C30' C27 C29' 112(3) . .
C25 C27 C29' 107(2) . .
C28' C27 C29' 105(4) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C27 C28' H28D 109.5 . .
C27 C28' H28E 109.5 . .
H28D C28' H28E 109.5 . .
C27 C28' H28F 109.5 . .
H28D C28' H28F 109.5 . .
H28E C28' H28F 109.5 . .
C27 C29' H29D 109.5 . .
C27 C29' H29E 109.5 . .
H29D C29' H29E 109.5 . .
C27 C29' H29F 109.5 . .
H29D C29' H29F 109.5 . .
H29E C29' H29F 109.5 . .
C27 C30' H30D 109.5 . .
C27 C30' H30E 109.5 . .
H30D C30' H30E 109.5 . .
C27 C30' H30F 109.5 . .
H30D C30' H30F 109.5 . .
H30E C30' H30F 109.5 . .
C36 C31 C32 117.3(4) . .
C36 C31 B1 122.8(4) . .
C32 C31 B1 119.8(4) . .
C33 C32 C31 116.7(4) . .
C33 C32 C22 119.9(4) . .
C31 C32 C22 123.3(4) . .
C34 C33 C32 123.6(5) . .
C34 C33 H33 118.2 . .
C32 C33 H33 118.2 . .
C33 C34 C35 121.0(4) . .
C33 C34 H34 119.5 . .
C35 C34 H34 119.5 . .
C36 C35 C34 115.6(4) . .
C36 C35 C37 121.0(4) . .
C34 C35 C37 123.3(4) . .
C35 C36 C31 125.6(4) . .
C35 C36 H36 117.2 . .
C31 C36 H36 117.2 . .
C35 C37 C38 112.2(5) . .
C35 C37 C39 111.1(4) . .
C38 C37 C39 108.8(5) . .
C35 C37 C40 108.3(5) . .
C38 C37 C40 107.5(5) . .
C39 C37 C40 108.8(6) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C45 O41 C42 106.8(9) . .
C45 O41 C42' 108.0(10) . .
C45 O41 K1 132.7(7) . .
C42 O41 K1 120.5(7) . .
C42' O41 K1 111.0(9) . .
O41 C42 C43 101.9(13) . .
O41 C42 H42A 111.4 . .
C43 C42 H42A 111.4 . .
O41 C42 H42B 111.4 . .
C43 C42 H42B 111.4 . .
H42A C42 H42B 109.2 . .
C43 C42' O41 104.9(15) . .
C43 C42' K1 150.5(13) . .
O41 C42' K1 46.4(7) . .
C43 C42' H42C 110.8 . .
O41 C42' H42C 110.8 . .
K1 C42' H42C 89.8 . .
C43 C42' H42D 110.8 . .
O41 C42' H42D 110.8 . .
K1 C42' H42D 80.3 . .
H42C C42' H42D 108.8 . .
C42' C43 C44 112.7(14) . .
C44 C43 C42 101.2(14) . .
C44 C43 H43A 111.5 . .
C42 C43 H43A 111.5 . .
C44 C43 H43B 111.5 . .
C42 C43 H43B 111.5 . .
H43A C43 H43B 109.4 . .
C42' C43 H43C 109.1 . .
C44 C43 H43C 109.1 . .
C42' C43 H43D 109.1 . .
C44 C43 H43D 109.1 . .
H43C C43 H43D 107.8 . .
C43 C44 C45 102.8(10) . .
C43 C44 H44A 111.2 . .
C45 C44 H44A 111.2 . .
C43 C44 H44B 111.2 . .
C45 C44 H44B 111.2 . .
H44A C44 H44B 109.1 . .
O41 C45 C44 106.0(11) . .
O41 C45 H45A 110.5 . .
C44 C45 H45A 110.5 . .
O41 C45 H45B 110.5 . .
C44 C45 H45B 110.5 . .
H45A C45 H45B 108.7 . .
C52 O51 C55 110.2(6) . .
C52 O51 K1 110.4(5) . .
C55 O51 K1 139.0(5) . .
O51 C52 C53 107.8(6) . .
O51 C52 K1 48.0(4) . .
C53 C52 K1 151.4(6) . .
O51 C52 H52A 110.1 . .
C53 C52 H52A 110.1 . .
K1 C52 H52A 94.7 . .
O51 C52 H52B 110.1 . .
C53 C52 H52B 110.1 . .
K1 C52 H52B 73.2 . .
H52A C52 H52B 108.5 . .
C54 C53 C52 102.5(7) . .
C54 C53 H53A 111.3 . .
C52 C53 H53A 111.3 . .
C54 C53 H53B 111.3 . .
C52 C53 H53B 111.3 . .
H53A C53 H53B 109.2 . .
C55 C54 C53 103.7(7) . .
C55 C54 H54A 111.0 . .
C53 C54 H54A 111.0 . .
C55 C54 H54B 111.0 . .
C53 C54 H54B 111.0 . .
H54A C54 H54B 109.0 . .
C54 C55 O51 105.0(7) . .
C54 C55 H55A 110.8 . .
O51 C55 H55A 110.8 . .
C54 C55 H55B 110.8 . .
O51 C55 H55B 110.8 . .
H55A C55 H55B 108.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O51 2.617(5) .
K1 O41 2.731(6) .
K1 B1 3.206(5) 4_466
K1 B2 3.222(5) 4_466
K1 C52 3.301(8) .
K1 C4 3.311(5) .
K1 C5 3.323(5) .
K1 C6 3.347(5) .
K1 C11 3.350(5) 4_466
K1 C3 3.441(5) .
B1 C31 1.576(6) .
B1 C1 1.588(6) .
B1 B2 1.651(6) .
B1 K1 3.206(5) 4_566
B1 H1 1.29(5) .
B2 C11 1.563(6) .
B2 C21 1.574(6) .
B2 K1 3.222(5) 4_566
B2 H1 1.25(5) .
C1 C6 1.399(6) .
C1 C2 1.431(5) .
C2 C3 1.400(6) .
C2 C12 1.480(6) .
C3 C4 1.384(6) .
C3 H3 0.9500 .
C4 C5 1.397(6) .
C4 H4 0.9500 .
C5 C6 1.395(6) .
C5 C7 1.546(6) .
C6 H6 0.9500 .
C7 C9 1.513(8) .
C7 C10 1.516(8) .
C7 C8 1.529(8) .
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 C16 1.416(6) .
C11 C12 1.431(6) .
C11 K1 3.350(5) 4_566
C12 C13 1.408(6) .
C13 C14 1.375(6) .
C13 H13 0.9500 .
C14 C15 1.389(7) .
C14 H14 0.9500 .
C15 C16 1.387(6) .
C15 C17 1.524(6) .
C16 H16 0.9500 .
C17 C19 1.511(8) .
C17 C20 1.519(8) .
C17 C18 1.560(8) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C26 1.414(6) .
C21 C22 1.421(6) .
C22 C23 1.407(6) .
C22 C32 1.484(7) .
C23 C24 1.379(7) .
C23 H23 0.9500 .
C24 C25 1.391(7) .
C24 H24 0.9500 .
C25 C26 1.383(7) .
C25 C27 1.532(7) .
C26 H26 0.9500 .
C27 C29 1.502(11) .
C27 C28 1.517(10) .
C27 C30' 1.53(5) .
C27 C28' 1.54(7) .
C27 C30 1.545(11) .
C27 C29' 1.63(6) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C28' H28D 0.9800 .
C28' H28E 0.9800 .
C28' H28F 0.9800 .
C29' H29D 0.9800 .
C29' H29E 0.9800 .
C29' H29F 0.9800 .
C30' H30D 0.9800 .
C30' H30E 0.9800 .
C30' H30F 0.9800 .
C31 C36 1.397(6) .
C31 C32 1.430(6) .
C32 C33 1.407(6) .
C33 C34 1.368(7) .
C33 H33 0.9500 .
C34 C35 1.398(7) .
C34 H34 0.9500 .
C35 C36 1.390(6) .
C35 C37 1.523(7) .
C36 H36 0.9500 .
C37 C38 1.535(7) .
C37 C39 1.538(9) .
C37 C40 1.544(9) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
O41 C45 1.409(12) .
O41 C42 1.421(16) .
O41 C42' 1.45(2) .
C42 C43 1.48(2) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C42' C43 1.39(2) .
C42' H42C 0.9900 .
C42' H42D 0.9900 .
C43 C44 1.43(2) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C43 H43C 0.9900 .
C43 H43D 0.9900 .
C44 C45 1.49(2) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
O51 C52 1.298(9) .
O51 C55 1.459(11) .
C52 C53 1.493(12) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.451(12) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C55 1.446(13) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C31 B1 B2 C11 163.0(4) . .
C1 B1 B2 C11 -18.7(6) . .
K1 B1 B2 C11 71.8(3) 4_566 .
C31 B1 B2 C21 -16.1(6) . .
C1 B1 B2 C21 162.2(4) . .
K1 B1 B2 C21 -107.2(4) 4_566 .
C31 B1 B2 K1 91.2(3) . 4_566
C1 B1 B2 K1 -90.5(3) . 4_566
C31 B1 C1 C6 9.5(7) . .
B2 B1 C1 C6 -168.6(4) . .
K1 B1 C1 C6 114.1(4) 4_566 .
C31 B1 C1 C2 -177.2(4) . .
B2 B1 C1 C2 4.8(6) . .
K1 B1 C1 C2 -72.5(4) 4_566 .
C31 B1 C1 K1 90.1(4) . .
B2 B1 C1 K1 -87.9(4) . .
K1 B1 C1 K1 -165.25(11) 4_566 .
C6 C1 C2 C3 7.4(6) . .
B1 C1 C2 C3 -166.6(4) . .
K1 C1 C2 C3 -57.6(4) . .
C6 C1 C2 C12 -171.6(4) . .
B1 C1 C2 C12 14.5(6) . .
K1 C1 C2 C12 123.5(4) . .
C1 C2 C3 C4 -7.7(7) . .
C12 C2 C3 C4 171.2(4) . .
C1 C2 C3 K1 59.2(4) . .
C12 C2 C3 K1 -121.8(4) . .
C2 C3 C4 C5 1.4(7) . .
K1 C3 C4 C5 -72.5(4) . .
C2 C3 C4 K1 73.9(5) . .
C3 C4 C5 C6 4.9(7) . .
K1 C4 C5 C6 -70.5(4) . .
C3 C4 C5 C7 -177.6(5) . .
K1 C4 C5 C7 107.1(4) . .
C3 C4 C5 K1 75.4(4) . .
C4 C5 C6 C1 -5.0(7) . .
C7 C5 C6 C1 177.3(4) . .
K1 C5 C6 C1 -74.6(4) . .
C4 C5 C6 K1 69.6(4) . .
C7 C5 C6 K1 -108.0(4) . .
C2 C1 C6 C5 -1.2(6) . .
B1 C1 C6 C5 172.4(4) . .
K1 C1 C6 C5 70.4(4) . .
C2 C1 C6 K1 -71.6(3) . .
B1 C1 C6 K1 101.9(4) . .
C6 C5 C7 C9 -177.8(5) . .
C4 C5 C7 C9 4.7(7) . .
K1 C5 C7 C9 93.1(5) . .
C6 C5 C7 C10 -57.3(6) . .
C4 C5 C7 C10 125.2(5) . .
K1 C5 C7 C10 -146.5(4) . .
C6 C5 C7 C8 63.0(6) . .
C4 C5 C7 C8 -114.5(6) . .
K1 C5 C7 C8 -26.1(5) . .
C21 B2 C11 C16 22.2(7) . .
B1 B2 C11 C16 -156.7(4) . .
K1 B2 C11 C16 -88.6(4) 4_566 .
C21 B2 C11 C12 -166.4(4) . .
B1 B2 C11 C12 14.6(6) . .
K1 B2 C11 C12 82.7(4) 4_566 .
C21 B2 C11 K1 110.8(5) . 4_566
B1 B2 C11 K1 -68.1(3) . 4_566
C16 C11 C12 C13 0.8(6) . .
B2 C11 C12 C13 -171.1(4) . .
K1 C11 C12 C13 -100.6(4) 4_566 .
C16 C11 C12 C2 176.0(4) . .
B2 C11 C12 C2 4.1(7) . .
K1 C11 C12 C2 74.7(4) 4_566 .
C3 C2 C12 C13 -24.0(7) . .
C1 C2 C12 C13 154.9(4) . .
C3 C2 C12 C11 160.8(5) . .
C1 C2 C12 C11 -20.3(7) . .
C11 C12 C13 C14 -1.4(7) . .
C2 C12 C13 C14 -176.9(5) . .
C12 C13 C14 C15 0.5(8) . .
C13 C14 C15 C16 1.0(8) . .
C13 C14 C15 C17 -179.8(5) . .
C14 C15 C16 C11 -1.7(7) . .
C17 C15 C16 C11 179.2(5) . .
C12 C11 C16 C15 0.8(7) . .
B2 C11 C16 C15 172.3(5) . .
K1 C11 C16 C15 98.4(5) 4_566 .
C16 C15 C17 C19 -131.1(6) . .
C14 C15 C17 C19 49.8(7) . .
C16 C15 C17 C20 -9.4(8) . .
C14 C15 C17 C20 171.5(5) . .
C16 C15 C17 C18 109.5(6) . .
C14 C15 C17 C18 -69.6(6) . .
C11 B2 C21 C26 15.3(7) . .
B1 B2 C21 C26 -165.8(4) . .
K1 B2 C21 C26 111.1(4) 4_566 .
C11 B2 C21 C22 -172.7(4) . .
B1 B2 C21 C22 6.2(6) . .
K1 B2 C21 C22 -76.9(4) 4_566 .
C26 C21 C22 C23 -1.0(6) . .
B2 C21 C22 C23 -173.4(4) . .
C26 C21 C22 C32 179.9(4) . .
B2 C21 C22 C32 7.4(6) . .
C21 C22 C23 C24 -0.9(7) . .
C32 C22 C23 C24 178.3(5) . .
C22 C23 C24 C25 2.1(8) . .
C23 C24 C25 C26 -1.3(8) . .
C23 C24 C25 C27 176.3(5) . .
C24 C25 C26 C21 -0.6(7) . .
C27 C25 C26 C21 -178.2(5) . .
C22 C21 C26 C25 1.7(7) . .
B2 C21 C26 C25 174.0(5) . .
C26 C25 C27 C29 -9.6(10) . .
C24 C25 C27 C29 173.0(8) . .
C26 C25 C27 C28 113.7(7) . .
C24 C25 C27 C28 -63.8(9) . .
C26 C25 C27 C30' -47(3) . .
C24 C25 C27 C30' 136(3) . .
C26 C25 C27 C28' -171(3) . .
C24 C25 C27 C28' 11(3) . .
C26 C25 C27 C30 -128.8(7) . .
C24 C25 C27 C30 53.8(7) . .
C26 C25 C27 C29' 73(2) . .
C24 C25 C27 C29' -105(2) . .
C1 B1 C31 C36 19.1(7) . .
B2 B1 C31 C36 -162.9(4) . .
K1 B1 C31 C36 -85.4(4) 4_566 .
C1 B1 C31 C32 -164.4(4) . .
B2 B1 C31 C32 13.6(6) . .
K1 B1 C31 C32 91.1(4) 4_566 .
C36 C31 C32 C33 -1.7(6) . .
B1 C31 C32 C33 -178.4(4) . .
C36 C31 C32 C22 176.0(4) . .
B1 C31 C32 C22 -0.6(6) . .
C23 C22 C32 C33 -12.5(7) . .
C21 C22 C32 C33 166.7(4) . .
C23 C22 C32 C31 169.8(4) . .
C21 C22 C32 C31 -11.0(7) . .
C31 C32 C33 C34 -1.5(7) . .
C22 C32 C33 C34 -179.3(5) . .
C32 C33 C34 C35 2.8(8) . .
C33 C34 C35 C36 -0.7(7) . .
C33 C34 C35 C37 -177.5(5) . .
C34 C35 C36 C31 -2.8(7) . .
C37 C35 C36 C31 174.2(4) . .
C32 C31 C36 C35 4.0(7) . .
B1 C31 C36 C35 -179.5(4) . .
C36 C35 C37 C38 174.2(5) . .
C34 C35 C37 C38 -9.1(7) . .
C36 C35 C37 C39 52.1(6) . .
C34 C35 C37 C39 -131.2(5) . .
C36 C35 C37 C40 -67.3(7) . .
C34 C35 C37 C40 109.4(6) . .
C45 O41 C42 C43 -34.0(19) . .
C42' O41 C42 C43 63(2) . .
K1 O41 C42 C43 144.5(10) . .
C45 O41 C42' C43 19(2) . .
C42 O41 C42' C43 -74(2) . .
K1 O41 C42' C43 172.0(15) . .
C45 O41 C42' K1 -152.6(13) . .
C42 O41 C42' K1 114.2(17) . .
O41 C42' C43 C44 -6(3) . .
K1 C42' C43 C44 6(5) . .
O41 C42' C43 C42 68(2) . .
K1 C42' C43 C42 80(4) . .
O41 C42 C43 C42' -69(2) . .
O41 C42 C43 C44 46(2) . .
C42' C43 C44 C45 -8(2) . .
C42 C43 C44 C45 -39.6(18) . .
C42 O41 C45 C44 9.4(17) . .
C42' O41 C45 C44 -24.5(19) . .
K1 O41 C45 C44 -168.8(9) . .
C43 C44 C45 O41 19.6(17) . .
C55 O51 C52 C53 12.0(11) . .
K1 O51 C52 C53 -162.0(6) . .
C55 O51 C52 K1 174.0(9) . .
O51 C52 C53 C54 -28.2(11) . .
K1 C52 C53 C54 -56.7(16) . .
C52 C53 C54 C55 32.4(12) . .
C53 C54 C55 O51 -26.2(13) . .
C52 O51 C55 C54 9.0(12) . .
K1 O51 C55 C54 -179.6(7) . .
