#------------------------------------------------------------------------------
#$Date: 2021-05-14 12:18:56 +0300 (Fri, 14 May 2021) $
#$Revision: 265214 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/03/4130329.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_4130329
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         'C56 H84 B2 K2 O4'
_chemical_formula_sum            'C56 H84 B2 K2 O4'
_chemical_formula_weight         921.05
_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   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 103.878(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8340(11)
_cell_length_b                   19.2446(12)
_cell_length_c                   21.4964(17)
_cell_measurement_reflns_used    20813
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      3.32
_cell_volume                     5555.9(7)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0388
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23423
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.322
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         9759
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0918P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1483
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7048
_reflns_number_total             9759
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b02303_si_002.cif
_cod_data_source_block           wa1949
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4130329
_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   0.933
_shelx_estimated_absorpt_t_max   0.957
_shelxl_version_number           2013-3
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 0.48218(5) 1.08623(3) 0.23758(3) 0.04811(18) Uani 1 1 d . . . . .
K2 K 0.34561(4) 0.98469(3) 0.44175(2) 0.03828(15) Uani 1 1 d . . . . .
B1 B 0.2818(2) 0.99755(13) 0.25016(11) 0.0287(5) Uani 1 1 d . . . . .
H1 H 0.3397(19) 1.0034(12) 0.2205(11) 0.035(6) Uiso 1 1 d . . . . .
B2 B 0.5780(2) 0.99657(16) 0.41590(12) 0.0382(6) Uani 1 1 d . . . . .
H2A H 0.515(3) 1.0279(18) 0.4180(15) 0.068(10) Uiso 1 1 d . . . . .
H2B H 0.572(3) 0.9522(19) 0.4459(16) 0.074(10) Uiso 1 1 d . . . . .
H2C H 0.646(2) 1.0253(15) 0.4362(13) 0.051(8) Uiso 1 1 d . . . . .
C1 C 0.26297(19) 1.07138(11) 0.28395(10) 0.0324(5) Uani 1 1 d . . . . .
C2 C 0.16807(19) 1.09762(12) 0.25443(10) 0.0355(5) Uani 1 1 d . . . . .
C3 C 0.1352(2) 1.16038(14) 0.27357(12) 0.0492(7) Uani 1 1 d . . . . .
H3 H 0.0713 1.1777 0.2529 0.059 Uiso 1 1 calc R U . . .
C4 C 0.1957(3) 1.19770(14) 0.32291(13) 0.0542(8) Uani 1 1 d . . . . .
H4 H 0.1726 1.2406 0.3358 0.065 Uiso 1 1 calc R U . . .
C5 C 0.2898(3) 1.17368(13) 0.35397(11) 0.0483(7) Uani 1 1 d . . . . .
C6 C 0.3222(2) 1.11053(12) 0.33347(10) 0.0381(6) Uani 1 1 d . . . . .
H6 H 0.3866 1.0938 0.3539 0.046 Uiso 1 1 calc R U . . .
C7 C 0.3579(3) 1.21646(14) 0.40784(12) 0.0563(8) Uani 1 1 d . . . . .
C8 C 0.4233(13) 1.2576(8) 0.3781(7) 0.095(5) Uani 0.564(11) 1 d . U P A 1
H8A H 0.3831 1.2845 0.3425 0.142 Uiso 0.564(11) 1 calc R U P A 1
H8B H 0.4678 1.2265 0.3619 0.142 Uiso 0.564(11) 1 calc R U P A 1
H8C H 0.4629 1.2893 0.4099 0.142 Uiso 0.564(11) 1 calc R U P A 1
C9 C 0.3965(8) 1.1726(3) 0.4613(3) 0.074(3) Uani 0.564(11) 1 d . U P A 1
H9A H 0.3414 1.1500 0.4748 0.111 Uiso 0.564(11) 1 calc R U P A 1
H9B H 0.4354 1.2005 0.4968 0.111 Uiso 0.564(11) 1 calc R U P A 1
H9C H 0.4395 1.1371 0.4492 0.111 Uiso 0.564(11) 1 calc R U P A 1
C10 C 0.2880(6) 1.2726(4) 0.4329(4) 0.083(3) Uani 0.564(11) 1 d . U P A 1
H10A H 0.2585 1.3046 0.3980 0.124 Uiso 0.564(11) 1 calc R U P A 1
H10B H 0.3284 1.2990 0.4689 0.124 Uiso 0.564(11) 1 calc R U P A 1
H10C H 0.2348 1.2482 0.4470 0.124 Uiso 0.564(11) 1 calc R U P A 1
C8' C 0.4010(19) 1.2803(9) 0.3841(9) 0.097(7) Uani 0.436(11) 1 d . U P A 2
H8'1 H 0.4266 1.2682 0.3467 0.146 Uiso 0.436(11) 1 calc R U P A 2
H8'2 H 0.4553 1.2986 0.4181 0.146 Uiso 0.436(11) 1 calc R U P A 2
H8'3 H 0.3490 1.3158 0.3718 0.146 Uiso 0.436(11) 1 calc R U P A 2
C9' C 0.4644(9) 1.1741(4) 0.4427(4) 0.063(3) Uani 0.436(11) 1 d . U P A 2
H9'1 H 0.5018 1.1639 0.4104 0.095 Uiso 0.436(11) 1 calc R U P A 2
H9'2 H 0.4482 1.1306 0.4616 0.095 Uiso 0.436(11) 1 calc R U P A 2
H9'3 H 0.5049 1.2034 0.4764 0.095 Uiso 0.436(11) 1 calc R U P A 2
C10' C 0.3173(9) 1.2259(7) 0.4640(4) 0.087(4) Uani 0.436(11) 1 d . U P A 2
H10D H 0.2914 1.1815 0.4753 0.130 Uiso 0.436(11) 1 calc R U P A 2
H10E H 0.2634 1.2601 0.4544 0.130 Uiso 0.436(11) 1 calc R U P A 2
H10F H 0.3700 1.2424 0.5000 0.130 Uiso 0.436(11) 1 calc R U P A 2
C11 C 0.17390(17) 0.99153(11) 0.20026(10) 0.0284(5) Uani 1 1 d . . . . .
C12 C 0.11510(18) 1.05024(12) 0.20366(10) 0.0329(5) Uani 1 1 d . . . . .
C13 C 0.02131(19) 1.05772(14) 0.16255(11) 0.0392(6) Uani 1 1 d . . . . .
H13 H -0.0174 1.0980 0.1648 0.047 Uiso 1 1 calc R U . . .
C14 C -0.01529(19) 1.00611(14) 0.11828(11) 0.0398(6) Uani 1 1 d . . . . .
H14 H -0.0793 1.0115 0.0903 0.048 Uiso 1 1 calc R U . . .
C15 C 0.03988(19) 0.94649(13) 0.11397(10) 0.0356(5) Uani 1 1 d . . . . .
C16 C 0.13428(18) 0.94093(12) 0.15555(10) 0.0323(5) Uani 1 1 d . . . . .
H16 H 0.1729 0.9007 0.1530 0.039 Uiso 1 1 calc R U . . .
C17 C -0.0003(2) 0.88737(15) 0.06791(12) 0.0503(7) Uani 1 1 d . . . . .
C18 C 0.0734(3) 0.86986(18) 0.02718(13) 0.0634(9) Uani 1 1 d . . . . .
H18A H 0.0466 0.8319 -0.0023 0.095 Uiso 1 1 calc R U . . .
H18B H 0.1371 0.8556 0.0552 0.095 Uiso 1 1 calc R U . . .
H18C H 0.0837 0.9109 0.0026 0.095 Uiso 1 1 calc R U . . .
C19 C -0.1010(3) 0.9052(2) 0.02231(17) 0.0809(12) Uani 1 1 d . . . . .
H19A H -0.1494 0.9167 0.0474 0.121 Uiso 1 1 calc R U . . .
H19B H -0.1250 0.8652 -0.0052 0.121 Uiso 1 1 calc R U . . .
H19C H -0.0929 0.9451 -0.0043 0.121 Uiso 1 1 calc R U . . .
C20 C -0.0150(3) 0.82366(16) 0.10758(16) 0.0633(8) Uani 1 1 d . . . . .
H20A H -0.0621 0.8351 0.1336 0.095 Uiso 1 1 calc R U . . .
H20B H 0.0490 0.8102 0.1357 0.095 Uiso 1 1 calc R U . . .
H20C H -0.0413 0.7850 0.0788 0.095 Uiso 1 1 calc R U . . .
C21 C 0.31133(17) 0.93310(11) 0.29999(9) 0.0267(5) Uani 1 1 d . . . . .
C22 C 0.40946(17) 0.90929(11) 0.32576(9) 0.0266(4) Uani 1 1 d . . . . .
C23 C 0.42523(19) 0.85665(12) 0.37222(10) 0.0335(5) Uani 1 1 d . . . . .
H23 H 0.4913 0.8416 0.3907 0.040 Uiso 1 1 calc R U . . .
C24 C 0.3468(2) 0.82594(12) 0.39185(11) 0.0384(6) Uani 1 1 d . . . . .
H24 H 0.3603 0.7904 0.4234 0.046 Uiso 1 1 calc R U . . .
C25 C 0.24844(19) 0.84630(12) 0.36614(10) 0.0349(5) Uani 1 1 d . . . . .
C26 C 0.23449(18) 0.89994(12) 0.32151(9) 0.0311(5) Uani 1 1 d . . . . .
H26 H 0.1683 0.9154 0.3043 0.037 Uiso 1 1 calc R U . . .
C27 C 0.1629(2) 0.81059(14) 0.38793(12) 0.0465(7) Uani 1 1 d . . . . .
C28 C 0.1726(3) 0.82605(19) 0.45901(14) 0.0632(9) Uani 1 1 d . . . . .
H28A H 0.1180 0.8035 0.4731 0.095 Uiso 1 1 calc R U . . .
H28B H 0.1696 0.8764 0.4653 0.095 Uiso 1 1 calc R U . . .
H28C H 0.2364 0.8082 0.4841 0.095 Uiso 1 1 calc R U . . .
C29 C 0.0607(2) 0.8357(2) 0.35108(17) 0.0742(10) Uani 1 1 d . . . . .
H29A H 0.0089 0.8117 0.3669 0.111 Uiso 1 1 calc R U . . .
H29B H 0.0521 0.8258 0.3054 0.111 Uiso 1 1 calc R U . . .
H29C H 0.0553 0.8859 0.3573 0.111 Uiso 1 1 calc R U . . .
C30 C 0.1681(3) 0.73222(18) 0.3783(2) 0.0811(12) Uani 1 1 d . . . . .
H30A H 0.1135 0.7096 0.3923 0.122 Uiso 1 1 calc R U . . .
H30B H 0.2319 0.7145 0.4036 0.122 Uiso 1 1 calc R U . . .
H30C H 0.1622 0.7222 0.3329 0.122 Uiso 1 1 calc R U . . .
C31 C 0.57801(17) 0.97083(11) 0.34453(9) 0.0272(5) Uani 1 1 d . . . . .
C32 C 0.49893(16) 0.93400(10) 0.30412(9) 0.0254(4) Uani 1 1 d . . . . .
C33 C 0.50610(17) 0.91665(11) 0.24222(10) 0.0290(5) Uani 1 1 d . . . . .
H33 H 0.4526 0.8924 0.2149 0.035 Uiso 1 1 calc R U . . .
C34 C 0.58880(18) 0.93379(12) 0.21953(10) 0.0328(5) Uani 1 1 d . . . . .
H34 H 0.5907 0.9214 0.1771 0.039 Uiso 1 1 calc R U . . .
C35 C 0.66928(18) 0.96895(12) 0.25824(10) 0.0310(5) Uani 1 1 d . . . . .
C36 C 0.66059(17) 0.98654(11) 0.31942(10) 0.0296(5) Uani 1 1 d . . . . .
H36 H 0.7144 1.0110 0.3463 0.036 Uiso 1 1 calc R U . . .
C37 C 0.76133(19) 0.98718(13) 0.23311(11) 0.0374(5) Uani 1 1 d . . . . .
C38 C 0.8013(3) 0.9233(2) 0.2066(3) 0.0982(15) Uani 1 1 d . . . . .
H38A H 0.7484 0.9025 0.1730 0.147 Uiso 1 1 calc R U . . .
H38B H 0.8241 0.8895 0.2411 0.147 Uiso 1 1 calc R U . . .
H38C H 0.8571 0.9366 0.1884 0.147 Uiso 1 1 calc R U . . .
C39 C 0.8460(3) 1.0169(3) 0.28421(17) 0.1011(17) Uani 1 1 d . . . . .
H39A H 0.8230 1.0584 0.3028 0.152 Uiso 1 1 calc R U . . .
H39B H 0.9013 1.0293 0.2651 0.152 Uiso 1 1 calc R U . . .
H39C H 0.8686 0.9821 0.3179 0.152 Uiso 1 1 calc R U . . .
C40 C 0.7327(3) 1.0405(2) 0.1798(2) 0.0847(12) Uani 1 1 d . . . . .
H40A H 0.6779 1.0224 0.1461 0.127 Uiso 1 1 calc R U . . .
H40B H 0.7902 1.0501 0.1620 0.127 Uiso 1 1 calc R U . . .
H40C H 0.7116 1.0836 0.1971 0.127 Uiso 1 1 calc R U . . .
O41 O 0.4429(3) 1.04121(17) 0.10986(13) 0.1100(11) Uani 1 1 d . . . . .
C42 C 0.3992(11) 0.9800(5) 0.0869(4) 0.081(3) Uani 0.61(2) 1 d . U P B 1
H42A H 0.3599 0.9615 0.1161 0.097 Uiso 0.61(2) 1 calc R U P B 1
H42B H 0.4506 0.9453 0.0836 0.097 Uiso 0.61(2) 1 calc R U P B 1
C42' C 0.3434(15) 0.9958(8) 0.0859(5) 0.072(4) Uani 0.39(2) 1 d . U P B 2
H42C H 0.3511 0.9488 0.1053 0.087 Uiso 0.39(2) 1 calc R U P B 2
H42D H 0.2851 1.0190 0.0960 0.087 Uiso 0.39(2) 1 calc R U P B 2
C43 C 0.3355(5) 0.9931(3) 0.0250(2) 0.128(2) Uani 1 1 d . . . . .
H43A H 0.2667 1.0030 0.0282 0.153 Uiso 0.61(2) 1 calc R U P B 1
H43B H 0.3343 0.9526 -0.0037 0.153 Uiso 0.61(2) 1 calc R U P B 1
H43C H 0.2642 0.9899 0.0026 0.153 Uiso 0.39(2) 1 calc R U P B 2
H43D H 0.3689 0.9505 0.0148 0.153 Uiso 0.39(2) 1 calc R U P B 2
C44 C 0.3806(4) 1.0556(3) 0.00046(19) 0.0977(14) Uani 1 1 d . . . . .
H44A H 0.4141 1.0422 -0.0336 0.117 Uiso 1 1 calc R U . . .
H44B H 0.3292 1.0910 -0.0166 0.117 Uiso 1 1 calc R U . . .
C45 C 0.4529(4) 1.0817(3) 0.0572(2) 0.0937(13) Uani 1 1 d . . . . .
H45A H 0.5213 1.0778 0.0511 0.112 Uiso 1 1 calc R U . . .
H45B H 0.4394 1.1312 0.0646 0.112 Uiso 1 1 calc R U . . .
O51 O 0.6217(2) 1.17569(13) 0.29286(11) 0.0777(8) Uani 1 1 d . . . . .
C52 C 0.6507(3) 1.22979(19) 0.25610(18) 0.0793(12) Uani 1 1 d . . . . .
H52A H 0.6767 1.2098 0.2209 0.095 Uiso 0.534(16) 1 calc R U P C 1
H52B H 0.5927 1.2595 0.2371 0.095 Uiso 0.534(16) 1 calc R U P C 1
H52C H 0.6118 1.2726 0.2576 0.095 Uiso 0.466(16) 1 calc R U P C 2
H52D H 0.6428 1.2156 0.2109 0.095 Uiso 0.466(16) 1 calc R U P C 2
C53 C 0.7245(9) 1.2691(5) 0.2966(5) 0.071(3) Uani 0.534(16) 1 d . U P C 1
H53A H 0.7089 1.3193 0.2911 0.085 Uiso 0.534(16) 1 calc R U P C 1
H53B H 0.7899 1.2607 0.2870 0.085 Uiso 0.534(16) 1 calc R U P C 1
C54 C 0.7264(11) 1.2477(5) 0.3609(4) 0.081(3) Uani 0.534(16) 1 d . U P C 1
H54A H 0.6877 1.2805 0.3809 0.098 Uiso 0.534(16) 1 calc R U P C 1
H54B H 0.7957 1.2464 0.3872 0.098 Uiso 0.534(16) 1 calc R U P C 1
C53' C 0.7633(9) 1.2403(8) 0.2907(5) 0.070(3) Uani 0.466(16) 1 d . U P C 2
H53C H 0.8067 1.2133 0.2691 0.084 Uiso 0.466(16) 1 calc R U P C 2
H53D H 0.7820 1.2900 0.2910 0.084 Uiso 0.466(16) 1 calc R U P C 2
C54' C 0.7713(8) 1.2156(7) 0.3540(4) 0.072(3) Uani 0.466(16) 1 d . U P C 2
H54C H 0.7814 1.2551 0.3843 0.086 Uiso 0.466(16) 1 calc R U P C 2
H54D H 0.8293 1.1841 0.3666 0.086 Uiso 0.466(16) 1 calc R U P C 2
C55 C 0.6827(3) 1.1793(2) 0.35648(16) 0.0799(12) Uani 1 1 d . . . . .
H55A H 0.7348 1.1429 0.3636 0.096 Uiso 0.534(16) 1 calc R U P C 1
H55B H 0.6422 1.1734 0.3884 0.096 Uiso 0.534(16) 1 calc R U P C 1
H55C H 0.6472 1.2041 0.3847 0.096 Uiso 0.466(16) 1 calc R U P C 2
H55D H 0.6990 1.1319 0.3738 0.096 Uiso 0.466(16) 1 calc R U P C 2
O61 O 0.36840(17) 1.19035(10) 0.16946(10) 0.0606(6) Uani 1 1 d . . . . .
C62 C 0.2744(2) 1.17103(16) 0.12875(14) 0.0569(8) Uani 1 1 d . . . . .
H62A H 0.2467 1.1306 0.1470 0.068 Uiso 1 1 calc R U . . .
H62B H 0.2827 1.1582 0.0857 0.068 Uiso 1 1 calc R U . . .
C63 C 0.2059(3) 1.2317(2) 0.12381(18) 0.0783(11) Uani 1 1 d . . . . .
H63A H 0.1603 1.2263 0.1527 0.094 Uiso 0.78(2) 1 calc R U P D 1
H63B H 0.1662 1.2382 0.0793 0.094 Uiso 0.78(2) 1 calc R U P D 1
H63C H 0.1951 1.2539 0.0811 0.094 Uiso 0.22(2) 1 calc R U P D 2
H63D H 0.1407 1.2172 0.1309 0.094 Uiso 0.22(2) 1 calc R U P D 2
C64 C 0.2783(7) 1.2920(3) 0.1449(5) 0.079(3) Uani 0.78(2) 1 d . U P D 1
H64A H 0.3018 1.3112 0.1084 0.095 Uiso 0.78(2) 1 calc R U P D 1
H64B H 0.2474 1.3296 0.1649 0.095 Uiso 0.78(2) 1 calc R U P D 1
C64' C 0.256(2) 1.2786(12) 0.1734(15) 0.076(7) Uani 0.22(2) 1 d . U P D 2
H64C H 0.2259 1.2756 0.2108 0.091 Uiso 0.22(2) 1 calc R U P D 2
H64D H 0.2494 1.3270 0.1574 0.091 Uiso 0.22(2) 1 calc R U P D 2
C65 C 0.3596(4) 1.25863(19) 0.19168(19) 0.0858(12) Uani 1 1 d . . . . .
H65A H 0.4225 1.2845 0.1952 0.103 Uiso 0.78(2) 1 calc R U P D 1
H65B H 0.3444 1.2575 0.2344 0.103 Uiso 0.78(2) 1 calc R U P D 1
H65C H 0.3999 1.2910 0.1726 0.103 Uiso 0.22(2) 1 calc R U P D 2
H65D H 0.3840 1.2604 0.2389 0.103 Uiso 0.22(2) 1 calc R U P D 2
O71 O 0.16642(17) 1.02937(13) 0.45553(9) 0.0664(6) Uani 1 1 d . . . . .
C72 C 0.1504(3) 1.0570(2) 0.51319(16) 0.0773(11) Uani 1 1 d . . . . .
H72A H 0.1365 1.0186 0.5404 0.093 Uiso 0.48(4) 1 calc R U P E 1
H72B H 0.2115 1.0810 0.5368 0.093 Uiso 0.48(4) 1 calc R U P E 1
H72C H 0.2143 1.0673 0.5442 0.093 Uiso 0.52(4) 1 calc R U P E 2
H72D H 0.1111 1.0247 0.5332 0.093 Uiso 0.52(4) 1 calc R U P E 2
C73 C 0.072(2) 1.1033(14) 0.5016(11) 0.078(5) Uani 0.48(4) 1 d . U P E 1
H73A H 0.0939 1.1496 0.5194 0.094 Uiso 0.48(4) 1 calc R U P E 1
H73B H 0.0182 1.0867 0.5214 0.094 Uiso 0.48(4) 1 calc R U P E 1
C73' C 0.0906(18) 1.1254(12) 0.4898(14) 0.089(6) Uani 0.52(4) 1 d . U P E 2
H73C H 0.0473 1.1383 0.5186 0.107 Uiso 0.52(4) 1 calc R U P E 2
H73D H 0.1362 1.1645 0.4876 0.107 Uiso 0.52(4) 1 calc R U P E 2
C74 C 0.0331(3) 1.1073(2) 0.4276(2) 0.0854(11) Uani 1 1 d . . . . .
H74A H -0.0402 1.1019 0.4145 0.102 Uiso 0.48(4) 1 calc R U P E 1
H74B H 0.0520 1.1518 0.4107 0.102 Uiso 0.48(4) 1 calc R U P E 1
H74C H 0.0290 1.1470 0.3979 0.102 Uiso 0.52(4) 1 calc R U P E 2
H74D H -0.0353 1.0940 0.4295 0.102 Uiso 0.52(4) 1 calc R U P E 2
C75 C 0.0843(3) 1.0476(2) 0.40542(15) 0.0695(9) Uani 1 1 d . . . . .
H75A H 0.0381 1.0077 0.3945 0.083 Uiso 1 1 calc R U . . .
H75B H 0.1071 1.0608 0.3668 0.083 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 O61 91.59(7) . .
O51 K1 O41 126.14(10) . .
O61 K1 O41 75.62(8) . .
O51 K1 C31 89.83(6) . .
O61 K1 C31 164.38(7) . .
O41 K1 C31 115.64(8) . .
O51 K1 C32 114.98(6) . .
O61 K1 C32 149.98(7) . .
O41 K1 C32 97.43(7) . .
C31 K1 C32 25.17(5) . .
O51 K1 C33 125.20(7) . .
O61 K1 C33 141.60(6) . .
O41 K1 C33 73.55(7) . .
C31 K1 C33 43.59(5) . .
C32 K1 C33 24.75(5) . .
O51 K1 C36 76.46(7) . .
O61 K1 C36 166.80(7) . .
O41 K1 C36 106.74(8) . .
C31 K1 C36 24.92(6) . .
C32 K1 C36 43.21(6) . .
C33 K1 C36 49.08(6) . .
O51 K1 B1 146.20(8) . .
O61 K1 B1 92.04(7) . .
O41 K1 B1 87.22(9) . .
C31 K1 B1 78.32(6) . .
C32 K1 B1 58.18(6) . .
C33 K1 B1 64.29(6) . .
C36 K1 B1 101.00(6) . .
O51 K1 C34 109.15(8) . .
O61 K1 C34 142.22(6) . .
O41 K1 C34 66.62(8) . .
C31 K1 C34 50.61(5) . .
C32 K1 C34 43.35(5) . .
C33 K1 C34 24.13(6) . .
C36 K1 C34 41.82(5) . .
B1 K1 C34 87.63(6) . .
O51 K1 C35 85.55(8) . .
O61 K1 C35 151.67(7) . .
O41 K1 C35 83.39(9) . .
C31 K1 C35 43.94(5) . .
C32 K1 C35 50.80(6) . .
C33 K1 C35 42.56(6) . .
C36 K1 C35 24.03(5) . .
B1 K1 C35 105.89(6) . .
C34 K1 C35 23.91(6) . .
O51 K1 C6 98.56(8) . .
O61 K1 C6 81.35(7) . .
O41 K1 C6 129.41(10) . .
C31 K1 C6 83.06(6) . .
C32 K1 C6 81.08(6) . .
C33 K1 C6 101.19(6) . .
C36 K1 C6 105.69(6) . .
B1 K1 C6 48.99(6) . .
C34 K1 C6 124.05(6) . .
C35 K1 C6 126.95(6) . .
O51 K1 C1 121.68(8) . .
O61 K1 C1 77.38(6) . .
O41 K1 C1 106.39(10) . .
C31 K1 C1 88.65(6) . .
C32 K1 C1 76.75(6) . .
C33 K1 C1 89.89(6) . .
C36 K1 C1 113.56(6) . .
B1 K1 C1 28.18(6) . .
C34 K1 C1 113.97(6) . .
C35 K1 C1 127.55(6) . .
C6 K1 C1 23.65(6) . .
O51 K1 H1 161.5(6) . .
O61 K1 H1 93.2(6) . .
O41 K1 H1 72.4(6) . .
C31 K1 H1 80.9(5) . .
C32 K1 H1 57.2(6) . .
C33 K1 H1 55.9(6) . .
C36 K1 H1 99.9(6) . .
B1 K1 H1 15.7(6) . .
C34 K1 H1 77.1(6) . .
C35 K1 H1 98.4(6) . .
C6 K1 H1 64.6(6) . .
C1 K1 H1 42.7(6) . .
O71 K2 B2 87.59(8) . 3_676
O71 K2 C26 88.55(7) . .
B2 K2 C26 152.25(7) 3_676 .
O71 K2 C21 106.17(6) . .
B2 K2 C21 164.11(8) 3_676 .
C26 K2 C21 26.02(6) . .
O71 K2 C22 131.55(6) . .
B2 K2 C22 138.97(8) 3_676 .
C26 K2 C22 44.78(6) . .
C21 K2 C22 25.84(6) . .
O71 K2 C23 136.08(7) . .
B2 K2 C23 119.30(8) 3_676 .
C26 K2 C23 51.03(6) . .
C21 K2 C23 44.96(6) . .
C22 K2 C23 25.32(5) . .
O71 K2 C24 114.42(8) . .
B2 K2 C24 114.91(8) 3_676 .
C26 K2 C24 43.58(6) . .
C21 K2 C24 52.43(6) . .
C22 K2 C24 44.54(6) . .
C23 K2 C24 24.83(6) . .
O71 K2 C25 92.03(7) . .
B2 K2 C25 127.65(7) 3_676 .
C26 K2 C25 25.15(6) . .
C21 K2 C25 45.83(6) . .
C22 K2 C25 52.61(6) . .
C23 K2 C25 44.18(6) . .
C24 K2 C25 24.89(7) . .
O71 K2 C6 84.68(7) . .
B2 K2 C6 125.22(7) 3_676 .
C26 K2 C6 81.68(6) . .
C21 K2 C6 65.33(6) . .
C22 K2 C6 77.43(6) . .
C23 K2 C6 102.71(6) . .
C24 K2 C6 117.59(6) . .
C25 K2 C6 106.80(6) . .
O71 K2 B2 157.46(8) . .
B2 K2 B2 92.47(7) 3_676 .
C26 K2 B2 101.33(6) . .
C21 K2 B2 77.92(6) . .
C22 K2 B2 56.79(6) . .
C23 K2 B2 62.09(7) . .
C24 K2 B2 85.94(7) . .
C25 K2 B2 105.56(7) . .
C6 K2 B2 76.90(7) . .
O71 K2 K2 132.71(5) . 3_676
B2 K2 K2 49.87(6) 3_676 3_676
C26 K2 K2 138.59(5) . 3_676
C21 K2 K2 119.43(5) . 3_676
C22 K2 K2 95.28(4) . 3_676
C23 K2 K2 88.47(5) . 3_676
C24 K2 K2 103.37(5) . 3_676
C25 K2 K2 128.25(5) . 3_676
C6 K2 K2 102.55(5) . 3_676
B2 K2 K2 42.60(4) . 3_676
O71 K2 H2A 142.9(8) . .
B2 K2 H2A 92.7(7) 3_676 .
C26 K2 H2A 106.6(7) . .
C21 K2 H2A 81.2(7) . .
C22 K2 H2A 64.4(7) . .
C23 K2 H2A 74.5(8) . .
C24 K2 H2A 99.0(8) . .
C25 K2 H2A 116.2(7) . .
C6 K2 H2A 65.1(7) . .
B2 K2 H2A 14.6(8) . .
K2 K2 H2A 44.9(7) 3_676 .
C11 B1 C21 115.30(19) . .
C11 B1 C1 97.78(18) . .
C21 B1 C1 114.17(17) . .
C11 B1 K1 129.61(14) . .
C21 B1 K1 111.31(14) . .
C1 B1 K1 79.40(13) . .
C11 B1 H1 107.2(12) . .
C21 B1 H1 110.2(12) . .
C1 B1 H1 111.6(12) . .
C31 B2 K2 157.6(2) . 3_676
C31 B2 K2 110.52(16) . .
K2 B2 K2 87.53(7) 3_676 .
C31 B2 H2A 113.5(17) . .
K2 B2 H2A 88.9(17) 3_676 .
C31 B2 H2B 109.9(18) . .
K2 B2 H2B 63.2(17) 3_676 .
K2 B2 H2B 69(2) . .
H2A B2 H2B 104(3) . .
C31 B2 H2C 110.0(15) . .
K2 B2 H2C 58.1(14) 3_676 .
K2 B2 H2C 136.8(15) . .
H2A B2 H2C 109(2) . .
H2B B2 H2C 110(2) . .
C6 C1 C2 117.6(2) . .
C6 C1 B1 132.5(2) . .
C2 C1 B1 109.91(19) . .
C6 C1 K1 77.19(15) . .
C2 C1 K1 129.36(15) . .
B1 C1 K1 72.42(13) . .
C3 C2 C1 121.0(2) . .
C3 C2 C12 128.1(2) . .
C1 C2 C12 110.8(2) . .
C4 C3 C2 119.8(3) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C3 C4 C5 121.3(2) . .
C3 C4 H4 119.3 . .
C5 C4 H4 119.3 . .
C4 C5 C6 118.0(2) . .
C4 C5 C7 121.0(2) . .
C6 C5 C7 120.9(3) . .
C1 C6 C5 122.2(3) . .
C1 C6 K2 94.67(14) . .
C5 C6 K2 113.36(15) . .
C1 C6 K1 79.17(14) . .
C5 C6 K1 127.86(17) . .
K2 C6 K1 110.89(8) . .
C1 C6 H6 118.9 . .
C5 C6 H6 118.9 . .
K2 C6 H6 60.4 . .
K1 C6 H6 63.9 . .
C9 C7 C8 121.5(8) . .
C10' C7 C8' 116.1(9) . .
C9 C7 C5 109.5(3) . .
C10' C7 C5 113.6(5) . .
C8 C7 C5 107.0(6) . .
C8' C7 C5 113.6(8) . .
C9 C7 C10 105.3(5) . .
C8 C7 C10 105.4(7) . .
C5 C7 C10 107.4(3) . .
C10' C7 C9' 99.2(6) . .
C8' C7 C9' 99.8(10) . .
C5 C7 C9' 112.7(3) . .
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 . .
C7 C8' H8'1 109.5 . .
C7 C8' H8'2 109.5 . .
H8'1 C8' H8'2 109.5 . .
C7 C8' H8'3 109.5 . .
H8'1 C8' H8'3 109.5 . .
H8'2 C8' H8'3 109.5 . .
C7 C9' H9'1 109.5 . .
C7 C9' H9'2 109.5 . .
H9'1 C9' H9'2 109.5 . .
C7 C9' H9'3 109.5 . .
H9'1 C9' H9'3 109.5 . .
H9'2 C9' H9'3 109.5 . .
C7 C10' H10D 109.5 . .
C7 C10' H10E 109.5 . .
H10D C10' H10E 109.5 . .
C7 C10' H10F 109.5 . .
H10D C10' H10F 109.5 . .
H10E C10' H10F 109.5 . .
C16 C11 C12 117.6(2) . .
C16 C11 B1 131.1(2) . .
C12 C11 B1 111.18(19) . .
C13 C12 C11 120.9(2) . .
C13 C12 C2 128.9(2) . .
C11 C12 C2 110.2(2) . .
C14 C13 C12 119.6(2) . .
C14 C13 H13 120.2 . .
C12 C13 H13 120.2 . .
C13 C14 C15 121.4(2) . .
C13 C14 H14 119.3 . .
C15 C14 H14 119.3 . .
C14 C15 C16 117.6(2) . .
C14 C15 C17 122.6(2) . .
C16 C15 C17 119.8(2) . .
C11 C16 C15 122.9(2) . .
C11 C16 H16 118.6 . .
C15 C16 H16 118.6 . .
C15 C17 C18 110.3(2) . .
C15 C17 C20 108.2(2) . .
C18 C17 C20 109.7(3) . .
C15 C17 C19 112.4(2) . .
C18 C17 C19 108.1(3) . .
C20 C17 C19 108.2(3) . .
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 116.96(19) . .
C26 C21 B1 118.2(2) . .
C22 C21 B1 124.8(2) . .
C26 C21 K2 76.95(11) . .
C22 C21 K2 79.30(11) . .
B1 C21 K2 110.78(12) . .
C23 C22 C21 118.9(2) . .
C23 C22 C32 116.8(2) . .
C21 C22 C32 124.18(18) . .
C23 C22 K2 78.28(12) . .
C21 C22 K2 74.86(11) . .
C32 C22 K2 120.15(12) . .
C24 C23 C22 121.7(2) . .
C24 C23 K2 78.74(14) . .
C22 C23 K2 76.40(13) . .
C24 C23 H23 119.2 . .
C22 C23 H23 119.2 . .
K2 C23 H23 116.2 . .
C23 C24 C25 121.3(2) . .
C23 C24 K2 76.43(14) . .
C25 C24 K2 77.55(14) . .
C23 C24 H24 119.4 . .
C25 C24 H24 119.4 . .
K2 C24 H24 117.3 . .
C26 C25 C24 116.2(2) . .
C26 C25 C27 123.6(2) . .
C24 C25 C27 120.2(2) . .
C26 C25 K2 73.03(12) . .
C24 C25 K2 77.55(13) . .
C27 C25 K2 118.18(15) . .
C25 C26 C21 124.9(2) . .
C25 C26 K2 81.82(12) . .
C21 C26 K2 77.03(11) . .
C25 C26 H26 117.6 . .
C21 C26 H26 117.6 . .
K2 C26 H26 113.3 . .
C29 C27 C30 108.1(3) . .
C29 C27 C28 107.8(3) . .
C30 C27 C28 109.4(3) . .
C29 C27 C25 112.7(2) . .
C30 C27 C25 109.7(3) . .
C28 C27 C25 109.2(2) . .
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 . .
C36 C31 C32 116.84(18) . .
C36 C31 B2 118.9(2) . .
C32 C31 B2 124.2(2) . .
C36 C31 K1 79.19(12) . .
C32 C31 K1 77.48(11) . .
B2 C31 K1 111.79(15) . .
C33 C32 C31 118.9(2) . .
C33 C32 C22 118.13(19) . .
C31 C32 C22 122.88(18) . .
C33 C32 K1 79.04(12) . .
C31 C32 K1 77.35(12) . .
C22 C32 K1 116.49(13) . .
C34 C33 C32 122.0(2) . .
C34 C33 K1 80.69(13) . .
C32 C33 K1 76.22(12) . .
C34 C33 H33 119.0 . .
C32 C33 H33 119.0 . .
K1 C33 H33 114.4 . .
C33 C34 C35 120.89(19) . .
C33 C34 K1 75.17(13) . .
C35 C34 K1 79.44(13) . .
C33 C34 H34 119.6 . .
C35 C34 H34 119.6 . .
K1 C34 H34 116.4 . .
C36 C35 C34 116.4(2) . .
C36 C35 C37 122.9(2) . .
C34 C35 C37 120.71(19) . .
C36 C35 K1 74.02(13) . .
C34 C35 K1 76.65(13) . .
C37 C35 K1 118.26(14) . .
C35 C36 C31 124.9(2) . .
C35 C36 K1 81.95(13) . .
C31 C36 K1 75.89(12) . .
C35 C36 H36 117.6 . .
C31 C36 H36 117.6 . .
K1 C36 H36 114.5 . .
C39 C37 C38 106.9(3) . .
C39 C37 C40 108.0(3) . .
C38 C37 C40 108.5(3) . .
C39 C37 C35 113.2(2) . .
C38 C37 C35 110.8(2) . .
C40 C37 C35 109.3(2) . .
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 . .
C42 O41 C45 108.0(4) . .
C45 O41 C42' 106.6(5) . .
C42 O41 K1 125.9(4) . .
C45 O41 K1 125.6(3) . .
C42' O41 K1 115.6(5) . .
O41 C42 C43 107.8(6) . .
O41 C42 H42A 110.1 . .
C43 C42 H42A 110.1 . .
O41 C42 H42B 110.1 . .
C43 C42 H42B 110.1 . .
H42A C42 H42B 108.5 . .
C43 C42' O41 101.9(10) . .
C43 C42' H42C 111.4 . .
O41 C42' H42C 111.4 . .
C43 C42' H42D 111.4 . .
O41 C42' H42D 111.4 . .
H42C C42' H42D 109.3 . .
C42' C43 C44 112.4(7) . .
C42 C43 C44 104.5(6) . .
C42 C43 H43A 110.8 . .
C44 C43 H43A 110.8 . .
C42 C43 H43B 110.8 . .
C44 C43 H43B 110.8 . .
H43A C43 H43B 108.9 . .
C42' C43 H43C 109.1 . .
C44 C43 H43C 109.1 . .
C42' C43 H43D 109.1 . .
C44 C43 H43D 109.1 . .
H43C C43 H43D 107.9 . .
C45 C44 C43 103.9(4) . .
C45 C44 H44A 111.0 . .
C43 C44 H44A 111.0 . .
C45 C44 H44B 111.0 . .
C43 C44 H44B 111.0 . .
H44A C44 H44B 109.0 . .
O41 C45 C44 107.4(4) . .
O41 C45 H45A 110.2 . .
C44 C45 H45A 110.2 . .
O41 C45 H45B 110.2 . .
C44 C45 H45B 110.2 . .
H45A C45 H45B 108.5 . .
C52 O51 C55 108.5(2) . .
C52 O51 K1 119.97(18) . .
C55 O51 K1 131.47(19) . .
C53 C52 O51 108.2(4) . .
O51 C52 C53' 102.2(5) . .
C53 C52 H52A 110.1 . .
O51 C52 H52A 110.1 . .
C53 C52 H52B 110.1 . .
O51 C52 H52B 110.1 . .
H52A C52 H52B 108.4 . .
O51 C52 H52C 111.3 . .
C53' C52 H52C 111.3 . .
O51 C52 H52D 111.3 . .
C53' C52 H52D 111.3 . .
H52C C52 H52D 109.2 . .
C52 C53 C54 106.7(7) . .
C52 C53 H53A 110.4 . .
C54 C53 H53A 110.4 . .
C52 C53 H53B 110.4 . .
C54 C53 H53B 110.4 . .
H53A C53 H53B 108.6 . .
C53 C54 C55 106.7(6) . .
C53 C54 H54A 110.4 . .
C55 C54 H54A 110.4 . .
C53 C54 H54B 110.4 . .
C55 C54 H54B 110.4 . .
H54A C54 H54B 108.6 . .
C54' C53' C52 104.6(7) . .
C54' C53' H53C 110.8 . .
C52 C53' H53C 110.8 . .
C54' C53' H53D 110.8 . .
C52 C53' H53D 110.8 . .
H53C C53' H53D 108.9 . .
C53' C54' C55 109.3(7) . .
C53' C54' H54C 109.8 . .
C55 C54' H54C 109.8 . .
C53' C54' H54D 109.8 . .
C55 C54' H54D 109.8 . .
H54C C54' H54D 108.3 . .
C54' C55 O51 107.7(4) . .
O51 C55 C54 104.4(4) . .
O51 C55 H55A 110.9 . .
C54 C55 H55A 110.9 . .
O51 C55 H55B 110.9 . .
C54 C55 H55B 110.9 . .
H55A C55 H55B 108.9 . .
C54' C55 H55C 110.2 . .
O51 C55 H55C 110.2 . .
C54' C55 H55D 110.2 . .
O51 C55 H55D 110.2 . .
H55C C55 H55D 108.5 . .
C65 O61 C62 108.0(3) . .
C65 O61 K1 125.7(2) . .
C62 O61 K1 117.21(16) . .
O61 C62 C63 108.0(3) . .
O61 C62 H62A 110.1 . .
C63 C62 H62A 110.1 . .
O61 C62 H62B 110.1 . .
C63 C62 H62B 110.1 . .
H62A C62 H62B 108.4 . .
C64' C63 C62 104.7(9) . .
C62 C63 C64 102.3(4) . .
C62 C63 H63A 111.3 . .
C64 C63 H63A 111.3 . .
C62 C63 H63B 111.3 . .
C64 C63 H63B 111.3 . .
H63A C63 H63B 109.2 . .
C64' C63 H63C 110.8 . .
C62 C63 H63C 110.8 . .
C64' C63 H63D 110.8 . .
C62 C63 H63D 110.8 . .
H63C C63 H63D 108.9 . .
C65 C64 C63 102.2(5) . .
C65 C64 H64A 111.3 . .
C63 C64 H64A 111.3 . .
C65 C64 H64B 111.3 . .
C63 C64 H64B 111.3 . .
H64A C64 H64B 109.2 . .
C63 C64' C65 107.6(13) . .
C63 C64' H64C 110.2 . .
C65 C64' H64C 110.2 . .
C63 C64' H64D 110.2 . .
C65 C64' H64D 110.2 . .
H64C C64' H64D 108.5 . .
O61 C65 C64' 108.4(9) . .
O61 C65 C64 106.9(3) . .
O61 C65 H65A 110.3 . .
C64 C65 H65A 110.3 . .
O61 C65 H65B 110.3 . .
C64 C65 H65B 110.3 . .
H65A C65 H65B 108.6 . .
O61 C65 H65C 110.0 . .
C64' C65 H65C 110.0 . .
O61 C65 H65D 110.0 . .
C64' C65 H65D 110.0 . .
H65C C65 H65D 108.4 . .
C75 O71 C72 108.0(3) . .
C75 O71 K2 125.94(18) . .
C72 O71 K2 123.7(2) . .
C73 C72 O71 111.5(10) . .
O71 C72 C73' 102.4(11) . .
C73 C72 H72A 109.3 . .
O71 C72 H72A 109.3 . .
C73 C72 H72B 109.3 . .
O71 C72 H72B 109.3 . .
H72A C72 H72B 108.0 . .
O71 C72 H72C 111.3 . .
C73' C72 H72C 111.3 . .
O71 C72 H72D 111.3 . .
C73' C72 H72D 111.3 . .
H72C C72 H72D 109.2 . .
C72 C73 C74 106.1(14) . .
C72 C73 H73A 110.5 . .
C74 C73 H73A 110.5 . .
C72 C73 H73B 110.5 . .
C74 C73 H73B 110.5 . .
H73A C73 H73B 108.7 . .
C74 C73' C72 103.1(12) . .
C74 C73' H73C 111.1 . .
C72 C73' H73C 111.1 . .
C74 C73' H73D 111.1 . .
C72 C73' H73D 111.1 . .
H73C C73' H73D 109.1 . .
C73' C74 C75 106.7(9) . .
C75 C74 C73 102.6(10) . .
C75 C74 H74A 111.2 . .
C73 C74 H74A 111.2 . .
C75 C74 H74B 111.2 . .
C73 C74 H74B 111.2 . .
H74A C74 H74B 109.2 . .
C73' C74 H74C 110.4 . .
C75 C74 H74C 110.4 . .
C73' C74 H74D 110.4 . .
C75 C74 H74D 110.4 . .
H74C C74 H74D 108.6 . .
O71 C75 C74 107.8(3) . .
O71 C75 H75A 110.1 . .
C74 C75 H75A 110.1 . .
O71 C75 H75B 110.1 . .
C74 C75 H75B 110.1 . .
H75A C75 H75B 108.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O51 2.646(2) .
K1 O61 2.744(2) .
K1 O41 2.805(3) .
K1 C31 3.242(2) .
K1 C32 3.244(2) .
K1 C33 3.279(2) .
K1 C36 3.284(2) .
K1 B1 3.320(3) .
K1 C34 3.348(2) .
K1 C35 3.382(2) .
K1 C6 3.399(3) .
K1 C1 3.424(3) .
K1 H1 2.49(3) .
K2 O71 2.706(2) .
K2 B2 3.010(3) 3_676
K2 C26 3.130(2) .
K2 C21 3.1310(19) .
K2 C22 3.187(2) .
K2 C23 3.211(2) .
K2 C24 3.239(2) .
K2 C25 3.239(2) .
K2 C6 3.320(2) .
K2 B2 3.400(3) .
K2 K2 4.4425(11) 3_676
K2 H2A 2.65(4) .
B1 C11 1.620(3) .
B1 C21 1.626(3) .
B1 C1 1.645(3) .
B1 H1 1.14(3) .
B2 C31 1.612(3) .
B2 K2 3.010(3) 3_676
B2 H2A 1.07(4) .
B2 H2B 1.09(4) .
B2 H2C 1.09(3) .
C1 C6 1.398(3) .
C1 C2 1.408(4) .
C2 C3 1.387(3) .
C2 C12 1.475(3) .
C3 C4 1.384(4) .
C3 H3 0.9500 .
C4 C5 1.391(5) .
C4 H4 0.9500 .
C5 C6 1.403(4) .
C5 C7 1.544(4) .
C6 H6 0.9500 .
C7 C9 1.423(6) .
C7 C10' 1.459(9) .
C7 C8 1.460(17) .
C7 C8' 1.508(18) .
C7 C10 1.627(7) .
C7 C9' 1.694(10) .
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 .
C8' H8'1 0.9800 .
C8' H8'2 0.9800 .
C8' H8'3 0.9800 .
C9' H9'1 0.9800 .
C9' H9'2 0.9800 .
C9' H9'3 0.9800 .
C10' H10D 0.9800 .
C10' H10E 0.9800 .
C10' H10F 0.9800 .
C11 C16 1.386(3) .
C11 C12 1.404(3) .
C12 C13 1.391(3) .
C13 C14 1.385(4) .
C13 H13 0.9500 .
C14 C15 1.393(4) .
C14 H14 0.9500 .
C15 C16 1.399(3) .
C15 C17 1.523(3) .
C16 H16 0.9500 .
C17 C18 1.532(5) .
C17 C20 1.535(4) .
C17 C19 1.538(4) .
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 1.410(3) .
C21 C22 1.414(3) .
C22 C23 1.402(3) .
C22 C32 1.500(3) .
C23 C24 1.387(4) .
C23 H23 0.9500 .
C24 C25 1.396(4) .
C24 H24 0.9500 .
C25 C26 1.391(3) .
C25 C27 1.535(3) .
C26 H26 0.9500 .
C27 C29 1.525(5) .
C27 C30 1.526(4) .
C27 C28 1.531(4) .
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 .
C31 C36 1.408(3) .
C31 C32 1.414(3) .
C32 C33 1.398(3) .
C33 C34 1.387(3) .
C33 H33 0.9500 .
C34 C35 1.395(3) .
C34 H34 0.9500 .
C35 C36 1.391(3) .
C35 C37 1.538(3) .
C36 H36 0.9500 .
C37 C39 1.513(4) .
C37 C38 1.514(4) .
C37 C40 1.518(4) .
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 C42 1.362(9) .
O41 C45 1.408(5) .
O41 C42' 1.607(15) .
C42 C43 1.432(10) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C42' C43 1.289(11) .
C42' H42C 0.9900 .
C42' H42D 0.9900 .
C43 C44 1.508(7) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C43 H43C 0.9900 .
C43 H43D 0.9900 .
C44 C45 1.469(6) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
O51 C52 1.422(4) .
O51 C55 1.426(4) .
C52 C53 1.396(9) .
C52 C53' 1.569(12) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C52 H52C 0.9900 .
C52 H52D 0.9900 .
C53 C54 1.436(12) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C55 1.444(8) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C53' C54' 1.420(13) .
C53' H53C 0.9900 .
C53' H53D 0.9900 .
C54' C55 1.424(10) .
C54' H54C 0.9900 .
C54' H54D 0.9900 .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C55 H55C 0.9900 .
C55 H55D 0.9900 .
O61 C65 1.413(4) .
O61 C62 1.432(4) .
C62 C63 1.491(5) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64' 1.44(2) .
C63 C64 1.529(8) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C63 H63C 0.9900 .
C63 H63D 0.9900 .
C64 C65 1.464(8) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C64' C65 1.45(2) .
C64' H64C 0.9900 .
C64' H64D 0.9900 .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C65 H65C 0.9900 .
C65 H65D 0.9900 .
O71 C75 1.410(4) .
O71 C72 1.414(4) .
C72 C73 1.39(3) .
C72 C73' 1.57(2) .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C72 H72C 0.9900 .
C72 H72D 0.9900 .
C73 C74 1.55(2) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C73' C74 1.43(2) .
C73' H73C 0.9900 .
C73' H73D 0.9900 .
C74 C75 1.486(5) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C74 H74C 0.9900 .
C74 H74D 0.9900 .
C75 H75A 0.9900 .
C75 H75B 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
C11 B1 C1 C6 178.3(2) .
C21 B1 C1 C6 56.0(3) .
K1 B1 C1 C6 -52.7(2) .
C11 B1 C1 C2 -2.6(2) .
C21 B1 C1 C2 -124.9(2) .
K1 B1 C1 C2 126.36(17) .
C11 B1 C1 K1 -128.98(14) .
C21 B1 C1 K1 108.74(18) .
C6 C1 C2 C3 0.6(3) .
B1 C1 C2 C3 -178.7(2) .
K1 C1 C2 C3 -95.5(3) .
C6 C1 C2 C12 -179.70(19) .
B1 C1 C2 C12 1.1(3) .
K1 C1 C2 C12 84.3(2) .
C1 C2 C3 C4 -0.8(4) .
C12 C2 C3 C4 179.5(2) .
C2 C3 C4 C5 0.2(4) .
C3 C4 C5 C6 0.5(4) .
C3 C4 C5 C7 178.5(3) .
C2 C1 C6 C5 0.2(3) .
B1 C1 C6 C5 179.2(2) .
K1 C1 C6 C5 128.2(2) .
C2 C1 C6 K2 121.64(19) .
B1 C1 C6 K2 -59.4(3) .
K1 C1 C6 K2 -110.41(7) .
C2 C1 C6 K1 -128.0(2) .
B1 C1 C6 K1 51.1(2) .
C4 C5 C6 C1 -0.7(4) .
C7 C5 C6 C1 -178.7(2) .
C4 C5 C6 K2 -112.9(2) .
C7 C5 C6 K2 69.2(3) .
C4 C5 C6 K1 101.3(3) .
C7 C5 C6 K1 -76.7(3) .
C4 C5 C7 C9 131.9(6) .
C6 C5 C7 C9 -50.2(6) .
C4 C5 C7 C10' 63.4(7) .
C6 C5 C7 C10' -118.7(7) .
C4 C5 C7 C8 -94.6(8) .
C6 C5 C7 C8 83.3(8) .
C4 C5 C7 C8' -72.2(11) .
C6 C5 C7 C8' 105.6(11) .
C4 C5 C7 C10 18.1(5) .
C6 C5 C7 C10 -164.0(4) .
C4 C5 C7 C9' 175.2(5) .
C6 C5 C7 C9' -6.9(6) .
C21 B1 C11 C16 -57.5(3) .
C1 B1 C11 C16 -179.0(2) .
K1 B1 C11 C16 98.4(3) .
C21 B1 C11 C12 124.9(2) .
C1 B1 C11 C12 3.4(2) .
K1 B1 C11 C12 -79.2(2) .
C16 C11 C12 C13 -1.3(3) .
B1 C11 C12 C13 176.6(2) .
C16 C11 C12 C2 178.9(2) .
B1 C11 C12 C2 -3.2(3) .
C3 C2 C12 C13 1.3(4) .
C1 C2 C12 C13 -178.4(2) .
C3 C2 C12 C11 -179.0(2) .
C1 C2 C12 C11 1.3(3) .
C11 C12 C13 C14 1.0(4) .
C2 C12 C13 C14 -179.3(2) .
C12 C13 C14 C15 0.1(4) .
C13 C14 C15 C16 -0.7(4) .
C13 C14 C15 C17 177.1(2) .
C12 C11 C16 C15 0.7(3) .
B1 C11 C16 C15 -176.8(2) .
C14 C15 C16 C11 0.3(4) .
C17 C15 C16 C11 -177.6(2) .
C14 C15 C17 C18 127.6(3) .
C16 C15 C17 C18 -54.6(3) .
C14 C15 C17 C20 -112.4(3) .
C16 C15 C17 C20 65.4(3) .
C14 C15 C17 C19 6.9(4) .
C16 C15 C17 C19 -175.3(3) .
C11 B1 C21 C26 -33.5(3) .
C1 B1 C21 C26 78.6(2) .
K1 B1 C21 C26 166.21(14) .
C11 B1 C21 C22 149.27(19) .
C1 B1 C21 C22 -98.6(2) .
K1 B1 C21 C22 -11.0(2) .
C11 B1 C21 K2 -119.46(16) .
C1 B1 C21 K2 -7.4(2) .
K1 B1 C21 K2 80.27(13) .
C26 C21 C22 C23 -2.2(3) .
B1 C21 C22 C23 175.00(19) .
K2 C21 C22 C23 67.04(17) .
C26 C21 C22 C32 174.29(18) .
B1 C21 C22 C32 -8.5(3) .
K2 C21 C22 C32 -116.44(18) .
C26 C21 C22 K2 -69.27(16) .
B1 C21 C22 K2 107.97(19) .
C21 C22 C23 C24 2.1(3) .
C32 C22 C23 C24 -174.6(2) .
K2 C22 C23 C24 67.3(2) .
C21 C22 C23 K2 -65.19(17) .
C32 C22 C23 K2 118.03(16) .
C22 C23 C24 C25 -0.1(4) .
K2 C23 C24 C25 66.1(2) .
C22 C23 C24 K2 -66.1(2) .
C23 C24 C25 C26 -1.7(3) .
K2 C24 C25 C26 63.76(18) .
C23 C24 C25 C27 179.0(2) .
K2 C24 C25 C27 -115.5(2) .
C23 C24 C25 K2 -65.5(2) .
C24 C25 C26 C21 1.6(3) .
C27 C25 C26 C21 -179.2(2) .
K2 C25 C26 C21 67.88(19) .
C24 C25 C26 K2 -66.32(19) .
C27 C25 C26 K2 113.0(2) .
C22 C21 C26 C25 0.4(3) .
B1 C21 C26 C25 -177.0(2) .
K2 C21 C26 C25 -70.2(2) .
C22 C21 C26 K2 70.63(16) .
B1 C21 C26 K2 -106.80(16) .
C26 C25 C27 C29 5.1(4) .
C24 C25 C27 C29 -175.6(3) .
K2 C25 C27 C29 92.7(3) .
C26 C25 C27 C30 125.6(3) .
C24 C25 C27 C30 -55.1(3) .
K2 C25 C27 C30 -146.7(2) .
C26 C25 C27 C28 -114.6(3) .
C24 C25 C27 C28 64.7(3) .
K2 C25 C27 C28 -27.0(3) .
K2 B2 C31 C36 -52.7(5) 3_676
K2 B2 C31 C36 165.46(16) .
K2 B2 C31 C32 128.4(4) 3_676
K2 B2 C31 C32 -13.4(3) .
K2 B2 C31 K1 -142.2(4) 3_676
K2 B2 C31 K1 76.02(15) .
C36 C31 C32 C33 -1.2(3) .
B2 C31 C32 C33 177.7(2) .
K1 C31 C32 C33 69.72(17) .
C36 C31 C32 C22 175.60(19) .
B2 C31 C32 C22 -5.5(3) .
K1 C31 C32 C22 -113.53(19) .
C36 C31 C32 K1 -70.87(17) .
B2 C31 C32 K1 108.0(2) .
C23 C22 C32 C33 109.1(2) .
C21 C22 C32 C33 -67.4(3) .
K2 C22 C32 C33 -159.12(14) .
C23 C22 C32 C31 -67.6(3) .
C21 C22 C32 C31 115.8(2) .
K2 C22 C32 C31 24.1(3) .
C23 C22 C32 K1 -159.39(14) .
C21 C22 C32 K1 24.0(2) .
K2 C22 C32 K1 -67.66(15) .
C31 C32 C33 C34 0.7(3) .
C22 C32 C33 C34 -176.2(2) .
K1 C32 C33 C34 69.5(2) .
C31 C32 C33 K1 -68.79(17) .
C22 C32 C33 K1 114.30(17) .
C32 C33 C34 C35 0.5(3) .
K1 C33 C34 C35 67.7(2) .
C32 C33 C34 K1 -67.21(19) .
C33 C34 C35 C36 -1.2(3) .
K1 C34 C35 C36 64.30(18) .
C33 C34 C35 C37 179.4(2) .
K1 C34 C35 C37 -115.2(2) .
C33 C34 C35 K1 -65.5(2) .
C34 C35 C36 C31 0.7(3) .
C37 C35 C36 C31 -179.8(2) .
K1 C35 C36 C31 66.5(2) .
C34 C35 C36 K1 -65.78(19) .
C37 C35 C36 K1 113.7(2) .
C32 C31 C36 C35 0.4(3) .
B2 C31 C36 C35 -178.5(2) .
K1 C31 C36 C35 -69.4(2) .
C32 C31 C36 K1 69.88(17) .
B2 C31 C36 K1 -109.0(2) .
C36 C35 C37 C39 7.9(4) .
C34 C35 C37 C39 -172.6(3) .
K1 C35 C37 C39 96.5(3) .
C36 C35 C37 C38 128.0(3) .
C34 C35 C37 C38 -52.6(4) .
K1 C35 C37 C38 -143.4(3) .
C36 C35 C37 C40 -112.5(3) .
C34 C35 C37 C40 66.9(3) .
K1 C35 C37 C40 -23.9(3) .
C45 O41 C42 C43 -30.3(11) .
C42' O41 C42 C43 62.1(11) .
K1 O41 C42 C43 142.0(6) .
C42 O41 C42' C43 -72.7(14) .
C45 O41 C42' C43 24.8(14) .
K1 O41 C42' C43 169.4(9) .
O41 C42' C43 C42 54.7(11) .
O41 C42' C43 C44 -28.5(15) .
O41 C42 C43 C42' -82.1(12) .
O41 C42 C43 C44 26.3(11) .
C42' C43 C44 C45 23.2(13) .
C42 C43 C44 C45 -12.6(8) .
C42 O41 C45 C44 21.4(8) .
C42' O41 C45 C44 -10.9(9) .
K1 O41 C45 C44 -150.9(3) .
C43 C44 C45 O41 -4.6(5) .
C55 O51 C52 C53 -3.3(8) .
K1 O51 C52 C53 179.8(7) .
C55 O51 C52 C53' 28.0(7) .
K1 O51 C52 C53' -148.9(6) .
O51 C52 C53 C54 -11.5(10) .
C53' C52 C53 C54 -94.8(13) .
C52 C53 C54 C55 21.9(11) .
C53 C52 C53' C54' 81.0(13) .
O51 C52 C53' C54' -24.2(9) .
C52 C53' C54' C55 11.8(11) .
C53' C54' C55 O51 5.2(11) .
C53' C54' C55 C54 -85.6(11) .
C52 O51 C55 C54' -22.1(8) .
K1 O51 C55 C54' 154.3(7) .
C52 O51 C55 C54 16.5(8) .
K1 O51 C55 C54 -167.1(7) .
C53 C54 C55 C54' 76.9(10) .
C53 C54 C55 O51 -23.4(10) .
C65 O61 C62 C63 2.3(4) .
K1 O61 C62 C63 151.3(2) .
O61 C62 C63 C64' -12.6(15) .
O61 C62 C63 C64 19.0(6) .
C64' C63 C64 C65 65.9(18) .
C62 C63 C64 C65 -32.3(8) .
C62 C63 C64' C65 18(2) .
C64 C63 C64' C65 -71(2) .
C62 O61 C65 C64' 9.0(16) .
K1 O61 C65 C64' -136.5(15) .
C62 O61 C65 C64 -24.2(7) .
K1 O61 C65 C64 -169.8(6) .
C63 C64' C65 O61 -17(2) .
C63 C64' C65 C64 75(2) .
C63 C64 C65 O61 35.3(9) .
C63 C64 C65 C64' -62.6(17) .
C75 O71 C72 C73 -11.4(13) .
K2 O71 C72 C73 152.2(12) .
C75 O71 C72 C73' -32.2(11) .
K2 O71 C72 C73' 131.4(10) .
O71 C72 C73 C74 -1.2(19) .
C73' C72 C73 C74 68(4) .
C73 C72 C73' C74 -84(4) .
O71 C72 C73' C74 33.5(18) .
C72 C73' C74 C75 -22.0(19) .
C72 C73' C74 C73 60(4) .
C72 C73 C74 C73' -91(5) .
C72 C73 C74 C75 12.4(18) .
C72 O71 C75 C74 19.6(4) .
K2 O71 C75 C74 -143.6(3) .
C73' C74 C75 O71 3.3(14) .
C73 C74 C75 O71 -19.3(11) .
