#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:07:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179232 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/52/4315255.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_4315255
loop_
_publ_author_name
'Elena V. Mutseneck'
'Susanne Bieller'
'Michael Bolte'
'Hans-Wolfram Lerner'
'Matthias Wagner'
_publ_section_title
;
 Fourth Generation Scorpionates: Coordination Behavior of a New Class of
 Conformationally Flexible Mixed-Donor (Pyrazol-1-yl)borates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3540
_journal_page_last               3552
_journal_paper_doi               10.1021/ic100104t
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C58 H68 B6 K2 N4 O10'
_chemical_formula_sum            'C58 H68 B6 K2 N4 O10'
_chemical_formula_weight         1124.22
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.923(3)
_cell_angle_beta                 98.620(3)
_cell_angle_gamma                100.821(3)
_cell_formula_units_Z            2
_cell_length_a                   12.8574(5)
_cell_length_b                   14.4976(6)
_cell_length_c                   16.6411(7)
_cell_measurement_reflns_used    42510
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      3.3
_cell_volume                     2997.4(2)
_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, 1991)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            52206
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.66
_diffrn_reflns_theta_min         3.26
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_T_max  0.9498
_exptl_absorpt_correction_T_min  0.9417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS (Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         11223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0776P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                8804
_reflns_number_total             11223
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100104t_si_002_15.cif
_cod_data_source_block           wa929
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4315255
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.12274(3) 0.42278(2) 0.04723(2) 0.03236(10) Uani 1 1 d . . .
B1 B 0.17160(15) 0.67426(13) 0.00649(12) 0.0272(4) Uani 1 1 d . . .
B2 B 0.21880(15) 0.56236(13) -0.09134(12) 0.0284(4) Uani 1 1 d . A .
B3 B 0.09077(15) 0.65514(13) -0.13845(12) 0.0287(4) Uani 1 1 d . . .
O1 O 0.21212(9) 0.58753(8) -0.01328(7) 0.0284(3) Uani 1 1 d . A .
O2 O 0.16577(10) 0.60222(8) -0.15527(7) 0.0312(3) Uani 1 1 d . A .
O3 O 0.08497(9) 0.68466(8) -0.06091(7) 0.0303(3) Uani 1 1 d . . .
N1 N 0.12267(11) 0.66393(9) 0.08654(9) 0.0292(3) Uani 1 1 d . A .
N2 N 0.04642(12) 0.58818(10) 0.09433(10) 0.0344(3) Uani 1 1 d . . .
C3 C 0.02324(16) 0.60202(13) 0.16933(12) 0.0368(4) Uani 1 1 d . . .
H3 H -0.0280 0.5597 0.1917 0.044 Uiso 1 1 calc R A .
C4 C 0.08359(17) 0.68621(14) 0.21045(12) 0.0403(4) Uani 1 1 d . A .
H4 H 0.0822 0.7121 0.2642 0.048 Uiso 1 1 calc R . .
C5 C 0.14541(15) 0.72332(13) 0.15585(12) 0.0368(4) Uani 1 1 d . . .
H5 H 0.1961 0.7814 0.1651 0.044 Uiso 1 1 calc R A .
C11 C 0.26875(14) 0.76584(12) 0.02270(11) 0.0322(4) Uani 1 1 d . A .
C12 C 0.25332(19) 0.85666(15) 0.0120(2) 0.0662(8) Uani 1 1 d . . .
H12 H 0.1836 0.8660 -0.0089 0.079 Uiso 1 1 calc R A .
C13 C 0.3379(2) 0.93462(16) 0.0314(3) 0.0898(11) Uani 1 1 d . A .
H13 H 0.3248 0.9962 0.0250 0.108 Uiso 1 1 calc R . .
C14 C 0.43994(19) 0.92272(15) 0.05958(17) 0.0586(6) Uani 1 1 d . . .
H14 H 0.4971 0.9759 0.0745 0.070 Uiso 1 1 calc R A .
C15 C 0.45801(17) 0.83456(14) 0.06588(12) 0.0420(4) Uani 1 1 d . A .
H15 H 0.5289 0.8254 0.0830 0.050 Uiso 1 1 calc R . .
C16 C 0.37362(15) 0.75734(13) 0.04755(11) 0.0342(4) Uani 1 1 d . . .
H16 H 0.3886 0.6960 0.0523 0.041 Uiso 1 1 calc R A .
C21 C 0.28284(14) 0.48465(12) -0.11287(11) 0.0316(4) Uani 1 1 d . . .
C22 C 0.27671(17) 0.44663(15) -0.19327(12) 0.0447(5) Uani 1 1 d . A .
H22 H 0.2334 0.4687 -0.2362 0.054 Uiso 1 1 calc R . .
C23 C 0.3326(2) 0.37753(18) -0.21127(13) 0.0560(6) Uani 1 1 d . . .
H23 H 0.3277 0.3527 -0.2663 0.067 Uiso 1 1 calc R A .
C24 C 0.39560(19) 0.34432(17) -0.14949(14) 0.0534(6) Uani 1 1 d . A .
H24 H 0.4336 0.2964 -0.1621 0.064 Uiso 1 1 calc R . .
C25 C 0.40335(17) 0.38076(15) -0.06961(13) 0.0462(5) Uani 1 1 d . . .
H25 H 0.4469 0.3582 -0.0271 0.055 Uiso 1 1 calc R A .
C26 C 0.34734(15) 0.45041(13) -0.05160(12) 0.0362(4) Uani 1 1 d . A .
H26 H 0.3530 0.4753 0.0036 0.043 Uiso 1 1 calc R . .
C31 C 0.00957(14) 0.67569(12) -0.21220(11) 0.0311(4) Uani 1 1 d . A .
C32 C -0.05937(16) 0.73712(14) -0.20073(13) 0.0406(4) Uani 1 1 d . . .
H32 H -0.0573 0.7662 -0.1475 0.049 Uiso 1 1 calc R A .
C33 C -0.13114(18) 0.75690(16) -0.26533(14) 0.0505(5) Uani 1 1 d . A .
H33 H -0.1767 0.7997 -0.2563 0.061 Uiso 1 1 calc R . .
C34 C -0.13563(18) 0.71375(16) -0.34292(13) 0.0503(5) Uani 1 1 d . . .
H34 H -0.1850 0.7264 -0.3872 0.060 Uiso 1 1 calc R A .
C35 C -0.06846(17) 0.65234(15) -0.35593(13) 0.0458(5) Uani 1 1 d . A .
H35 H -0.0716 0.6228 -0.4092 0.055 Uiso 1 1 calc R . .
C36 C 0.00362(15) 0.63366(13) -0.29131(12) 0.0375(4) Uani 1 1 d . . .
H36 H 0.0498 0.5915 -0.3010 0.045 Uiso 1 1 calc R A .
O41 O 0.17410(13) 0.25581(10) 0.00879(10) 0.0560(4) Uani 1 1 d . A .
C42 C 0.2220(2) 0.1870(2) 0.0475(2) 0.0789(9) Uani 1 1 d . . .
H42A H 0.2401 0.2038 0.1073 0.095 Uiso 1 1 calc R A .
H42B H 0.2881 0.1798 0.0260 0.095 Uiso 1 1 calc R . .
C43 C 0.1368(3) 0.0979(2) 0.0268(3) 0.1033(12) Uani 1 1 d . A .
H43A H 0.1697 0.0423 0.0180 0.124 Uiso 1 1 calc R . .
H43B H 0.0937 0.0879 0.0712 0.124 Uiso 1 1 calc R . .
C44 C 0.0697(4) 0.1134(2) -0.0488(2) 0.1017(12) Uani 1 1 d . . .
H44A H -0.0060 0.1079 -0.0410 0.122 Uiso 1 1 calc R A .
H44B H 0.0728 0.0666 -0.0941 0.122 Uiso 1 1 calc R . .
C45 C 0.1144(3) 0.20984(19) -0.06664(18) 0.0769(8) Uani 1 1 d . A .
H45A H 0.1614 0.2081 -0.1085 0.092 Uiso 1 1 calc R . .
H45B H 0.0561 0.2427 -0.0867 0.092 Uiso 1 1 calc R . .
O51 O 0.30465(13) 0.45357(13) 0.15892(10) 0.0604(4) Uani 1 1 d . A .
C52 C 0.2830(6) 0.5025(5) 0.2289(3) 0.0512(19) Uiso 0.445(12) 1 d P A 1
H52A H 0.2152 0.4694 0.2441 0.061 Uiso 0.445(12) 1 calc PR A 1
H52B H 0.2748 0.5671 0.2172 0.061 Uiso 0.445(12) 1 calc PR A 1
C52' C 0.3216(5) 0.5391(4) 0.2151(3) 0.0511(15) Uiso 0.555(12) 1 d P A 2
H52E H 0.2531 0.5591 0.2197 0.061 Uiso 0.555(12) 1 calc PR A 2
H52F H 0.3718 0.5916 0.1977 0.061 Uiso 0.555(12) 1 calc PR A 2
C53 C 0.3698(3) 0.5071(2) 0.29456(18) 0.0803(9) Uani 1 1 d . . .
H53A H 0.3424 0.4948 0.3461 0.096 Uiso 0.445(12) 1 calc PR A 1
H53B H 0.4178 0.5701 0.3022 0.096 Uiso 0.445(12) 1 calc PR A 1
H53E H 0.4198 0.5604 0.3289 0.096 Uiso 0.555(12) 1 calc PR A 2
H53F H 0.3128 0.4812 0.3255 0.096 Uiso 0.555(12) 1 calc PR A 2
C54 C 0.4275(3) 0.4338(2) 0.27098(19) 0.0812(9) Uani 1 1 d . A .
H54A H 0.4060 0.3761 0.2980 0.097 Uiso 1 1 calc R . .
H54B H 0.5060 0.4564 0.2863 0.097 Uiso 1 1 calc R . .
C55 C 0.3965(2) 0.4146(2) 0.18112(18) 0.0733(8) Uani 1 1 d . . .
H55A H 0.4558 0.4442 0.1537 0.088 Uiso 1 1 calc R A .
H55B H 0.3800 0.3458 0.1649 0.088 Uiso 1 1 calc R . .
K1A K 0.63730(3) 0.08053(3) 0.45844(2) 0.03311(11) Uani 1 1 d . . .
B1A B 0.40561(14) 0.17681(13) 0.51653(11) 0.0262(4) Uani 1 1 d . . .
B2A B 0.42498(15) 0.16558(13) 0.37267(12) 0.0269(4) Uani 1 1 d . B .
B3A B 0.27251(15) 0.07228(12) 0.41410(12) 0.0261(4) Uani 1 1 d . . .
O1A O 0.47287(9) 0.18847(8) 0.45135(7) 0.0290(3) Uani 1 1 d . B .
O2A O 0.31977(9) 0.11585(8) 0.35313(7) 0.0288(3) Uani 1 1 d . B .
O3A O 0.31928(9) 0.09116(8) 0.49315(7) 0.0270(2) Uani 1 1 d . . .
N1A N 0.47836(11) 0.16163(9) 0.59638(8) 0.0251(3) Uani 1 1 d . B .
N2A N 0.52951(12) 0.08669(10) 0.60017(9) 0.0315(3) Uani 1 1 d . . .
C3A C 0.58545(14) 0.09679(13) 0.67572(11) 0.0340(4) Uani 1 1 d . . .
H3A H 0.6292 0.0547 0.6959 0.041 Uiso 1 1 calc R B .
C4A C 0.57190(15) 0.17631(13) 0.72121(11) 0.0359(4) Uani 1 1 d . B .
H4A H 0.6030 0.1987 0.7762 0.043 Uiso 1 1 calc R . .
C5A C 0.50327(14) 0.21532(12) 0.66862(10) 0.0308(4) Uani 1 1 d . . .
H5A H 0.4776 0.2710 0.6811 0.037 Uiso 1 1 calc R B .
C11A C 0.35433(13) 0.26888(11) 0.53257(10) 0.0276(3) Uani 1 1 d . B .
C12A C 0.40337(17) 0.35842(13) 0.51791(14) 0.0445(5) Uani 1 1 d . . .
H12A H 0.4689 0.3662 0.4969 0.053 Uiso 1 1 calc R B .
C13A C 0.3592(2) 0.43705(14) 0.53321(16) 0.0554(6) Uani 1 1 d . B .
H13A H 0.3952 0.4976 0.5232 0.067 Uiso 1 1 calc R . .
C14A C 0.26422(19) 0.42773(15) 0.56266(13) 0.0476(5) Uani 1 1 d . . .
H14A H 0.2343 0.4815 0.5735 0.057 Uiso 1 1 calc R B .
C15A C 0.21266(17) 0.33964(15) 0.57627(13) 0.0437(5) Uani 1 1 d . B .
H15A H 0.1461 0.3322 0.5958 0.052 Uiso 1 1 calc R . .
C16A C 0.25740(15) 0.26156(13) 0.56157(11) 0.0340(4) Uani 1 1 d . . .
H16A H 0.2208 0.2013 0.5716 0.041 Uiso 1 1 calc R B .
C21A C 0.48874(14) 0.19089(11) 0.30162(10) 0.0281(3) Uani 1 1 d . . .
C22A C 0.44682(15) 0.15575(13) 0.22046(11) 0.0338(4) Uani 1 1 d . B .
H22A H 0.3783 0.1149 0.2081 0.041 Uiso 1 1 calc R . .
C23A C 0.50319(17) 0.17942(14) 0.15800(12) 0.0423(4) Uani 1 1 d . . .
H23A H 0.4734 0.1548 0.1033 0.051 Uiso 1 1 calc R B .
C24A C 0.60257(18) 0.23876(15) 0.17490(13) 0.0460(5) Uani 1 1 d . B .
H24A H 0.6413 0.2550 0.1319 0.055 Uiso 1 1 calc R . .
C25A C 0.64600(17) 0.27469(16) 0.25460(13) 0.0471(5) Uani 1 1 d . . .
H25A H 0.7144 0.3158 0.2663 0.057 Uiso 1 1 calc R B .
C26A C 0.58985(15) 0.25072(13) 0.31700(12) 0.0375(4) Uani 1 1 d . B .
H26A H 0.6205 0.2754 0.3716 0.045 Uiso 1 1 calc R . .
C31A C 0.16555(13) -0.00262(11) 0.38870(11) 0.0296(4) Uani 1 1 d . B .
C32A C 0.12321(15) -0.03222(13) 0.30656(12) 0.0379(4) Uani 1 1 d . . .
H32A H 0.1597 -0.0062 0.2652 0.045 Uiso 1 1 calc R B .
C33A C 0.02889(17) -0.09878(15) 0.28473(13) 0.0469(5) Uani 1 1 d . B .
H33A H 0.0016 -0.1185 0.2287 0.056 Uiso 1 1 calc R . .
C34A C -0.02567(16) -0.13666(14) 0.34373(14) 0.0481(5) Uani 1 1 d . . .
H34A H -0.0905 -0.1822 0.3284 0.058 Uiso 1 1 calc R B .
C35A C 0.01403(16) -0.10828(14) 0.42520(14) 0.0440(5) Uani 1 1 d . B .
H35A H -0.0236 -0.1342 0.4660 0.053 Uiso 1 1 calc R . .
C36A C 0.10886(15) -0.04203(13) 0.44748(12) 0.0355(4) Uani 1 1 d . . .
H36A H 0.1357 -0.0231 0.5037 0.043 Uiso 1 1 calc R B .
O41A O 0.75709(14) 0.05723(12) 0.34016(10) 0.0599(4) Uani 1 1 d . B .
C42A C 0.6832(5) 0.0008(4) 0.2719(3) 0.0627(16) Uiso 0.613(13) 1 d P B 1
H42C H 0.6500 -0.0604 0.2891 0.075 Uiso 0.613(13) 1 calc PR B 1
H42D H 0.6254 0.0343 0.2523 0.075 Uiso 0.613(13) 1 calc PR B 1
C42' C 0.7140(7) -0.0290(5) 0.2924(5) 0.054(2) Uiso 0.387(13) 1 d P B 2
H42E H 0.6351 -0.0451 0.2893 0.064 Uiso 0.387(13) 1 calc PR B 2
H42F H 0.7455 -0.0805 0.3158 0.064 Uiso 0.387(13) 1 calc PR B 2
C43A C 0.7427(3) -0.0144(2) 0.2088(2) 0.0883(10) Uani 1 1 d . . .
H43C H 0.6971 -0.0208 0.1544 0.106 Uiso 0.613(13) 1 calc PR B 1
H43D H 0.7730 -0.0720 0.2149 0.106 Uiso 0.613(13) 1 calc PR B 1
H43E H 0.7680 -0.0698 0.1867 0.106 Uiso 0.387(13) 1 calc PR B 2
H43F H 0.6794 -0.0054 0.1706 0.106 Uiso 0.387(13) 1 calc PR B 2
C44A C 0.8299(2) 0.0717(2) 0.21932(17) 0.0688(7) Uani 1 1 d . B .
H44C H 0.8070 0.1215 0.1871 0.083 Uiso 1 1 calc R . .
H44D H 0.8959 0.0568 0.2024 0.083 Uiso 1 1 calc R . .
C45A C 0.8477(2) 0.10208(18) 0.30905(17) 0.0650(7) Uani 1 1 d . . .
H45C H 0.9134 0.0836 0.3366 0.078 Uiso 1 1 calc R B .
H45D H 0.8566 0.1715 0.3185 0.078 Uiso 1 1 calc R . .
O51A O 0.76411(13) 0.25151(11) 0.50688(11) 0.0579(4) Uani 1 1 d . B .
C52A C 0.7372(2) 0.3032(2) 0.57319(18) 0.0735(8) Uani 1 1 d . . .
H52C H 0.7396 0.2671 0.6216 0.088 Uiso 1 1 calc R B .
H52D H 0.6636 0.3151 0.5588 0.088 Uiso 1 1 calc R . .
C53A C 0.8161(2) 0.39415(16) 0.59158(15) 0.0532(5) Uani 1 1 d . B .
H53C H 0.8379 0.4107 0.6512 0.064 Uiso 1 1 calc R . .
H53D H 0.7862 0.4461 0.5674 0.064 Uiso 1 1 calc R . .
C54A C 0.9087(2) 0.37478(18) 0.55264(18) 0.0651(7) Uani 1 1 d . . .
H54C H 0.9466 0.4327 0.5331 0.078 Uiso 1 1 calc R B .
H54D H 0.9603 0.3502 0.5916 0.078 Uiso 1 1 calc R . .
C55A C 0.8580(2) 0.30285(17) 0.48344(17) 0.0598(6) Uani 1 1 d . B .
H55C H 0.8394 0.3335 0.4333 0.072 Uiso 1 1 calc R . .
H55D H 0.9074 0.2604 0.4727 0.072 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O41 K1 O51 84.87(5) . . ?
O41 K1 O1 122.52(5) . . ?
O51 K1 O1 86.20(5) . . ?
O41 K1 N2 173.28(5) . . ?
O51 K1 N2 97.94(5) . . ?
O1 K1 N2 63.91(4) . . ?
O41 K1 O3 86.06(4) . 2_565 ?
O51 K1 O3 127.67(5) . 2_565 ?
O1 K1 O3 139.57(3) . 2_565 ?
N2 K1 O3 87.41(4) . 2_565 ?
O41 K1 N2 96.46(5) . 2_565 ?
O51 K1 N2 168.25(5) . 2_565 ?
O1 K1 N2 83.25(4) . 2_565 ?
N2 K1 N2 82.04(4) . 2_565 ?
O3 K1 N2 64.07(4) 2_565 2_565 ?
O41 K1 B3 98.66(5) . 2_565 ?
O51 K1 B3 109.47(5) . 2_565 ?
O1 K1 B3 137.47(4) . 2_565 ?
N2 K1 B3 74.66(5) . 2_565 ?
O3 K1 B3 23.13(4) 2_565 2_565 ?
N2 K1 B3 81.93(5) 2_565 2_565 ?
O41 K1 C52 103.53(10) . . ?
O51 K1 C52 23.56(10) . . ?
O1 K1 C52 88.24(14) . . ?
N2 K1 C52 77.79(9) . . ?
O3 K1 C52 114.16(14) 2_565 . ?
N2 K1 C52 159.83(9) 2_565 . ?
B3 K1 C52 92.26(14) 2_565 . ?
O41 K1 B2 104.26(5) . . ?
O51 K1 B2 97.57(5) . . ?
O1 K1 B2 22.47(4) . . ?
N2 K1 B2 81.49(5) . . ?
O3 K1 B2 134.55(4) 2_565 . ?
N2 K1 B2 70.76(5) 2_565 . ?
B3 K1 B2 145.88(5) 2_565 . ?
C52 K1 B2 106.28(15) . . ?
O41 K1 C45 22.11(6) . . ?
O51 K1 C45 106.28(6) . . ?
O1 K1 C45 117.55(6) . . ?
N2 K1 C45 155.77(6) . . ?
O3 K1 C45 77.46(7) 2_565 . ?
N2 K1 C45 74.37(6) 2_565 . ?
B3 K1 C45 96.28(7) 2_565 . ?
C52 K1 C45 125.64(11) . . ?
B2 K1 C45 95.66(7) . . ?
O41 K1 C26 68.60(5) . . ?
O51 K1 C26 70.08(5) . . ?
O1 K1 C26 55.05(4) . . ?
N2 K1 C26 118.09(5) . . ?
O3 K1 C26 148.56(4) 2_565 . ?
N2 K1 C26 99.47(5) 2_565 . ?
B3 K1 C26 167.25(5) 2_565 . ?
C52 K1 C26 90.45(13) . . ?
B2 K1 C26 43.81(4) . . ?
C45 K1 C26 72.13(7) . . ?
O41 K1 K1 136.52(4) . 2_565 ?
O51 K1 K1 138.34(4) . 2_565 ?
O1 K1 K1 68.49(3) . 2_565 ?
N2 K1 K1 41.62(3) . 2_565 ?
O3 K1 K1 71.16(2) 2_565 2_565 ?
N2 K1 K1 40.42(3) 2_565 2_565 ?
B3 K1 K1 74.49(3) 2_565 2_565 ?
C52 K1 K1 119.41(9) . 2_565 ?
B2 K1 K1 71.47(3) . 2_565 ?
C45 K1 K1 114.61(5) . 2_565 ?
C26 K1 K1 114.75(3) . 2_565 ?
O1 B1 O3 109.46(13) . . ?
O1 B1 N1 108.52(13) . . ?
O3 B1 N1 108.46(14) . . ?
O1 B1 C11 110.68(14) . . ?
O3 B1 C11 111.76(14) . . ?
N1 B1 C11 107.87(14) . . ?
O1 B2 O2 120.86(15) . . ?
O1 B2 C21 120.75(16) . . ?
O2 B2 C21 118.34(16) . . ?
O1 B2 K1 51.99(8) . . ?
O2 B2 K1 131.05(11) . . ?
C21 B2 K1 87.14(10) . . ?
O3 B3 O2 120.98(16) . . ?
O3 B3 C31 121.03(16) . . ?
O2 B3 C31 117.93(16) . . ?
O3 B3 K1 56.94(9) . 2_565 ?
O2 B3 K1 124.72(11) . 2_565 ?
C31 B3 K1 87.78(10) . 2_565 ?
B2 O1 B1 119.18(14) . . ?
B2 O1 K1 105.55(10) . . ?
B1 O1 K1 118.03(10) . . ?
B3 O2 B2 118.57(14) . . ?
B3 O3 B1 119.28(13) . . ?
B3 O3 K1 99.93(10) . 2_565 ?
B1 O3 K1 113.31(10) . 2_565 ?
C5 N1 N2 109.82(15) . . ?
C5 N1 B1 128.65(15) . . ?
N2 N1 B1 121.53(13) . . ?
C3 N2 N1 105.71(14) . . ?
C3 N2 K1 120.24(11) . . ?
N1 N2 K1 107.39(10) . . ?
C3 N2 K1 119.07(12) . 2_565 ?
N1 N2 K1 105.24(10) . 2_565 ?
K1 N2 K1 97.96(4) . 2_565 ?
N2 C3 C4 111.42(17) . . ?
N2 C3 H3 124.3 . . ?
C4 C3 H3 124.3 . . ?
C5 C4 C3 104.20(17) . . ?
C5 C4 H4 127.9 . . ?
C3 C4 H4 127.9 . . ?
N1 C5 C4 108.85(16) . . ?
N1 C5 H5 125.6 . . ?
C4 C5 H5 125.6 . . ?
C16 C11 C12 115.73(18) . . ?
C16 C11 B1 121.18(15) . . ?
C12 C11 B1 123.08(17) . . ?
C11 C12 C13 121.5(2) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C14 C13 C12 120.4(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 119.2(2) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 120.3(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 122.73(17) . . ?
C11 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C26 C21 C22 117.72(16) . . ?
C26 C21 B2 120.64(16) . . ?
C22 C21 B2 121.64(16) . . ?
C23 C22 C21 121.03(18) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 120.25(19) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 119.96(18) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 119.74(19) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C21 121.30(18) . . ?
C25 C26 K1 126.07(14) . . ?
C21 C26 K1 85.24(11) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
C32 C31 C36 117.53(17) . . ?
C32 C31 B3 120.75(16) . . ?
C36 C31 B3 121.73(16) . . ?
C33 C32 C31 121.63(19) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C34 C33 C32 119.5(2) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C35 C34 C33 120.03(18) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.1(2) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 121.19(19) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?
C42 O41 C45 106.0(2) . . ?
C42 O41 K1 139.25(17) . . ?
C45 O41 K1 112.45(15) . . ?
O41 C42 C43 103.8(2) . . ?
O41 C42 H42A 111.0 . . ?
C43 C42 H42A 111.0 . . ?
O41 C42 H42B 111.0 . . ?
C43 C42 H42B 111.0 . . ?
H42A C42 H42B 109.0 . . ?
C44 C43 C42 104.8(3) . . ?
C44 C43 H43A 110.8 . . ?
C42 C43 H43A 110.8 . . ?
C44 C43 H43B 110.8 . . ?
C42 C43 H43B 110.8 . . ?
H43A C43 H43B 108.9 . . ?
C43 C44 C45 105.7(3) . . ?
C43 C44 H44A 110.6 . . ?
C45 C44 H44A 110.6 . . ?
C43 C44 H44B 110.6 . . ?
C45 C44 H44B 110.6 . . ?
H44A C44 H44B 108.7 . . ?
O41 C45 C44 105.1(2) . . ?
O41 C45 K1 45.45(11) . . ?
C44 C45 K1 128.1(2) . . ?
O41 C45 H45A 110.7 . . ?
C44 C45 H45A 110.7 . . ?
K1 C45 H45A 119.3 . . ?
O41 C45 H45B 110.7 . . ?
C44 C45 H45B 110.7 . . ?
K1 C45 H45B 65.9 . . ?
H45A C45 H45B 108.8 . . ?
C52 O51 C55 109.0(3) . . ?
C52 O51 C52' 29.3(2) . . ?
C55 O51 C52' 104.6(2) . . ?
C52 O51 K1 106.5(3) . . ?
C55 O51 K1 140.45(14) . . ?
C52' O51 K1 114.89(19) . . ?
O51 C52 C53 108.9(4) . . ?
O51 C52 K1 49.96(19) . . ?
C53 C52 K1 157.4(3) . . ?
O51 C52 H52A 109.9 . . ?
C53 C52 H52A 109.9 . . ?
K1 C52 H52A 75.9 . . ?
O51 C52 H52B 109.9 . . ?
C53 C52 H52B 109.9 . . ?
K1 C52 H52B 87.8 . . ?
H52A C52 H52B 108.3 . . ?
O51 C52' C53 102.0(3) . . ?
O51 C52' H52E 111.4 . . ?
C53 C52' H52E 111.4 . . ?
O51 C52' H52F 111.4 . . ?
C53 C52' H52F 111.4 . . ?
H52E C52' H52F 109.2 . . ?
C52 C53 C54 105.7(3) . . ?
C54 C53 C52' 105.5(3) . . ?
C52 C53 H53A 110.6 . . ?
C54 C53 H53A 110.6 . . ?
C52' C53 H53A 133.0 . . ?
C52 C53 H53B 110.6 . . ?
C54 C53 H53B 110.6 . . ?
C52' C53 H53B 84.7 . . ?
H53A C53 H53B 108.7 . . ?
C52 C53 H53E 132.8 . . ?
C54 C53 H53E 110.6 . . ?
C52' C53 H53E 110.6 . . ?
H53A C53 H53E 83.7 . . ?
H53B C53 H53E 27.6 . . ?
C52 C53 H53F 84.6 . . ?
C54 C53 H53F 110.6 . . ?
C52' C53 H53F 110.6 . . ?
H53A C53 H53F 27.7 . . ?
H53B C53 H53F 129.5 . . ?
H53E C53 H53F 108.8 . . ?
C53 C54 C55 105.2(2) . . ?
C53 C54 H54A 110.7 . . ?
C55 C54 H54A 110.7 . . ?
C53 C54 H54B 110.7 . . ?
C55 C54 H54B 110.7 . . ?
H54A C54 H54B 108.8 . . ?
O51 C55 C54 107.0(2) . . ?
O51 C55 H55A 110.3 . . ?
C54 C55 H55A 110.3 . . ?
O51 C55 H55B 110.3 . . ?
C54 C55 H55B 110.3 . . ?
H55A C55 H55B 108.6 . . ?
O51A K1A O41A 89.05(5) . . ?
O51A K1A O3A 125.45(5) . 2_656 ?
O41A K1A O3A 85.98(5) . 2_656 ?
O51A K1A O1A 82.07(4) . . ?
O41A K1A O1A 125.79(5) . . ?
O3A K1A O1A 140.66(4) 2_656 . ?
O51A K1A N2A 92.43(5) . . ?
O41A K1A N2A 170.70(5) . . ?
O3A K1A N2A 85.68(4) 2_656 . ?
O1A K1A N2A 63.51(4) . . ?
O51A K1A N2A 170.16(5) . 2_656 ?
O41A K1A N2A 95.47(5) . 2_656 ?
O3A K1A N2A 63.75(4) 2_656 2_656 ?
O1A K1A N2A 88.20(4) . 2_656 ?
N2A K1A N2A 84.51(4) . 2_656 ?
O51A K1A B2A 95.05(5) . . ?
O41A K1A B2A 107.06(5) . . ?
O3A K1A B2A 138.10(4) 2_656 . ?
O1A K1A B2A 23.23(4) . . ?
N2A K1A B2A 81.97(4) . . ?
N2A K1A B2A 75.28(4) 2_656 . ?
O51A K1A B3A 106.75(5) . 2_656 ?
O41A K1A B3A 98.22(5) . 2_656 ?
O3A K1A B3A 22.44(4) 2_656 2_656 ?
O1A K1A B3A 135.59(4) . 2_656 ?
N2A K1A B3A 72.56(4) . 2_656 ?
N2A K1A B3A 81.30(4) 2_656 2_656 ?
B2A K1A B3A 146.79(5) . 2_656 ?
O51A K1A C42A 109.37(9) . . ?
O41A K1A C42A 24.26(9) . . ?
O3A K1A C42A 85.02(13) 2_656 . ?
O1A K1A C42A 114.12(13) . . ?
N2A K1A C42A 157.79(8) . . ?
N2A K1A C42A 73.28(8) 2_656 . ?
B2A K1A C42A 91.64(13) . . ?
B3A K1A C42A 103.89(13) 2_656 . ?
O51A K1A C42' 111.53(11) . . ?
O41A K1A C42' 22.50(11) . . ?
O3A K1A C42' 74.18(16) 2_656 . ?
O1A K1A C42' 125.64(18) . . ?
N2A K1A C42' 154.77(12) . . ?
N2A K1A C42' 73.10(11) 2_656 . ?
B2A K1A C42' 102.85(18) . . ?
B3A K1A C42' 92.27(17) 2_656 . ?
C42A K1A C42' 11.84(12) . . ?
O51A K1A K1A 134.02(4) . 2_656 ?
O41A K1A K1A 136.93(4) . 2_656 ?
O3A K1A K1A 69.52(3) 2_656 2_656 ?
O1A K1A K1A 71.20(2) . 2_656 ?
N2A K1A K1A 42.31(3) . 2_656 ?
N2A K1A K1A 42.20(3) 2_656 2_656 ?
B2A K1A K1A 74.56(3) . 2_656 ?
B3A K1A K1A 72.27(3) 2_656 2_656 ?
C42A K1A K1A 115.48(8) . 2_656 ?
C42' K1A K1A 114.45(11) . 2_656 ?
O1A B1A O3A 109.26(13) . . ?
O1A B1A N1A 107.99(13) . . ?
O3A B1A N1A 108.27(13) . . ?
O1A B1A C11A 111.35(13) . . ?
O3A B1A C11A 110.44(13) . . ?
N1A B1A C11A 109.45(13) . . ?
O1A B2A O2A 120.90(16) . . ?
O1A B2A C21A 120.54(15) . . ?
O2A B2A C21A 118.51(15) . . ?
O1A B2A K1A 56.33(8) . . ?
O2A B2A K1A 125.98(11) . . ?
C21A B2A K1A 87.04(9) . . ?
O3A B3A O2A 121.04(15) . . ?
O3A B3A C31A 120.51(15) . . ?
O2A B3A C31A 118.40(15) . . ?
O3A B3A K1A 52.30(8) . 2_656 ?
O2A B3A K1A 129.26(11) . 2_656 ?
C31A B3A K1A 88.04(10) . 2_656 ?
B2A O1A B1A 118.76(13) . . ?
B2A O1A K1A 100.44(9) . . ?
B1A O1A K1A 115.67(9) . . ?
B2A O2A B3A 118.44(14) . . ?
B3A O3A B1A 118.24(13) . . ?
B3A O3A K1A 105.26(9) . 2_656 ?
B1A O3A K1A 117.77(9) . 2_656 ?
C5A N1A N2A 109.78(13) . . ?
C5A N1A B1A 128.79(14) . . ?
N2A N1A B1A 121.43(13) . . ?
C3A N2A N1A 105.31(13) . . ?
C3A N2A K1A 120.64(11) . . ?
N1A N2A K1A 107.44(9) . . ?
C3A N2A K1A 121.03(12) . 2_656 ?
N1A N2A K1A 105.61(9) . 2_656 ?
K1A N2A K1A 95.49(4) . 2_656 ?
N2A C3A C4A 111.81(16) . . ?
N2A C3A H3A 124.1 . . ?
C4A C3A H3A 124.1 . . ?
C5A C4A C3A 104.26(15) . . ?
C5A C4A H4A 127.9 . . ?
C3A C4A H4A 127.9 . . ?
N1A C5A C4A 108.85(15) . . ?
N1A C5A H5A 125.6 . . ?
C4A C5A H5A 125.6 . . ?
C12A C11A C16A 116.49(17) . . ?
C12A C11A B1A 122.41(16) . . ?
C16A C11A B1A 121.09(15) . . ?
C11A C12A C13A 121.8(2) . . ?
C11A C12A H12A 119.1 . . ?
C13A C12A H12A 119.1 . . ?
C14A C13A C12A 120.4(2) . . ?
C14A C13A H13A 119.8 . . ?
C12A C13A H13A 119.8 . . ?
C13A C14A C15A 119.21(19) . . ?
C13A C14A H14A 120.4 . . ?
C15A C14A H14A 120.4 . . ?
C14A C15A C16A 120.2(2) . . ?
C14A C15A H15A 119.9 . . ?
C16A C15A H15A 119.9 . . ?
C15A C16A C11A 121.94(18) . . ?
C15A C16A H16A 119.0 . . ?
C11A C16A H16A 119.0 . . ?
C26A C21A C22A 117.50(16) . . ?
C26A C21A B2A 120.87(16) . . ?
C22A C21A B2A 121.63(16) . . ?
C23A C22A C21A 121.20(18) . . ?
C23A C22A H22A 119.4 . . ?
C21A C22A H22A 119.4 . . ?
C24A C23A C22A 120.07(19) . . ?
C24A C23A H23A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C23A C24A C25A 120.00(18) . . ?
C23A C24A H24A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C26A C25A C24A 119.90(19) . . ?
C26A C25A H25A 120.1 . . ?
C24A C25A H25A 120.1 . . ?
C25A C26A C21A 121.33(18) . . ?
C25A C26A H26A 119.3 . . ?
C21A C26A H26A 119.3 . . ?
C36A C31A C32A 117.65(16) . . ?
C36A C31A B3A 120.98(16) . . ?
C32A C31A B3A 121.37(16) . . ?
C33A C32A C31A 120.94(19) . . ?
C33A C32A H32A 119.5 . . ?
C31A C32A H32A 119.5 . . ?
C34A C33A C32A 120.40(19) . . ?
C34A C33A H33A 119.8 . . ?
C32A C33A H33A 119.8 . . ?
C33A C34A C35A 119.83(18) . . ?
C33A C34A H34A 120.1 . . ?
C35A C34A H34A 120.1 . . ?
C34A C35A C36A 120.05(19) . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C35A C36A C31A 121.13(18) . . ?
C35A C36A H36A 119.4 . . ?
C31A C36A H36A 119.4 . . ?
C42' O41A C45A 108.2(3) . . ?
C42' O41A C42A 28.6(3) . . ?
C45A O41A C42A 107.3(2) . . ?
C42' O41A K1A 109.8(3) . . ?
C45A O41A K1A 141.99(14) . . ?
C42A O41A K1A 105.7(2) . . ?
C43A C42A O41A 107.8(4) . . ?
C43A C42A K1A 157.8(3) . . ?
O41A C42A K1A 50.01(15) . . ?
C43A C42A H42C 110.2 . . ?
O41A C42A H42C 110.2 . . ?
K1A C42A H42C 81.4 . . ?
C43A C42A H42D 110.2 . . ?
O41A C42A H42D 110.2 . . ?
K1A C42A H42D 82.4 . . ?
H42C C42A H42D 108.5 . . ?
O41A C42' C43A 105.5(5) . . ?
O41A C42' K1A 47.7(2) . . ?
C43A C42' K1A 143.4(5) . . ?
O41A C42' H42E 110.6 . . ?
C43A C42' H42E 110.6 . . ?
K1A C42' H42E 69.3 . . ?
O41A C42' H42F 110.6 . . ?
C43A C42' H42F 110.6 . . ?
K1A C42' H42F 103.2 . . ?
H42E C42' H42F 108.8 . . ?
C42A C43A C44A 104.0(3) . . ?
C42A C43A C42' 27.8(3) . . ?
C44A C43A C42' 106.6(3) . . ?
C42A C43A H43C 110.9 . . ?
C44A C43A H43C 110.9 . . ?
C42' C43A H43C 131.1 . . ?
C42A C43A H43D 110.9 . . ?
C44A C43A H43D 110.9 . . ?
C42' C43A H43D 84.7 . . ?
H43C C43A H43D 109.0 . . ?
C42A C43A H43E 133.8 . . ?
C44A C43A H43E 110.4 . . ?
C42' C43A H43E 110.4 . . ?
H43C C43A H43E 84.6 . . ?
H43D C43A H43E 27.4 . . ?
C42A C43A H43F 86.2 . . ?
C44A C43A H43F 110.4 . . ?
C42' C43A H43F 110.4 . . ?
H43C C43A H43F 26.3 . . ?
H43D C43A H43F 129.0 . . ?
H43E C43A H43F 108.6 . . ?
C43A C44A C45A 103.8(2) . . ?
C43A C44A H44C 111.0 . . ?
C45A C44A H44C 111.0 . . ?
C43A C44A H44D 111.0 . . ?
C45A C44A H44D 111.0 . . ?
H44C C44A H44D 109.0 . . ?
O41A C45A C44A 107.5(2) . . ?
O41A C45A H45C 110.2 . . ?
C44A C45A H45C 110.2 . . ?
O41A C45A H45D 110.2 . . ?
C44A C45A H45D 110.2 . . ?
H45C C45A H45D 108.5 . . ?
C52A O51A C55A 109.50(17) . . ?
C52A O51A K1A 115.78(13) . . ?
C55A O51A K1A 134.64(14) . . ?
O51A C52A C53A 108.0(2) . . ?
O51A C52A H52C 110.1 . . ?
C53A C52A H52C 110.1 . . ?
O51A C52A H52D 110.1 . . ?
C53A C52A H52D 110.1 . . ?
H52C C52A H52D 108.4 . . ?
C52A C53A C54A 103.1(2) . . ?
C52A C53A H53C 111.1 . . ?
C54A C53A H53C 111.1 . . ?
C52A C53A H53D 111.1 . . ?
C54A C53A H53D 111.1 . . ?
H53C C53A H53D 109.1 . . ?
C55A C54A C53A 104.0(2) . . ?
C55A C54A H54C 111.0 . . ?
C53A C54A H54C 111.0 . . ?
C55A C54A H54D 111.0 . . ?
C53A C54A H54D 111.0 . . ?
H54C C54A H54D 109.0 . . ?
O51A C55A C54A 106.2(2) . . ?
O51A C55A H55C 110.5 . . ?
C54A C55A H55C 110.5 . . ?
O51A C55A H55D 110.5 . . ?
C54A C55A H55D 110.5 . . ?
H55C C55A H55D 108.7 . . ?
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 O41 2.6870(14) . ?
K1 O51 2.7047(16) . ?
K1 O1 2.7722(12) . ?
K1 N2 2.8608(15) . ?
K1 O3 2.8773(13) 2_565 ?
K1 N2 2.9306(16) 2_565 ?
K1 B3 3.382(2) 2_565 ?
K1 C52 3.388(5) . ?
K1 B2 3.390(2) . ?
K1 C45 3.485(3) . ?
K1 C26 3.505(2) . ?
B1 O1 1.484(2) . ?
B1 O3 1.494(2) . ?
B1 N1 1.561(2) . ?
B1 C11 1.620(3) . ?
B2 O1 1.345(2) . ?
B2 O2 1.395(2) . ?
B2 C21 1.567(2) . ?
B3 O3 1.349(2) . ?
B3 O2 1.388(2) . ?
B3 C31 1.571(2) . ?
B3 K1 3.382(2) 2_565 ?
O3 K1 2.8773(13) 2_565 ?
N1 C5 1.351(2) . ?
N1 N2 1.355(2) . ?
N2 C3 1.336(2) . ?
N2 K1 2.9307(16) 2_565 ?
C3 C4 1.390(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.367(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C11 C16 1.381(3) . ?
C11 C12 1.387(3) . ?
C12 C13 1.396(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.372(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.350(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.394(3) . ?
C21 C22 1.397(3) . ?
C22 C23 1.379(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.393(3) . ?
C31 C36 1.397(3) . ?
C32 C33 1.390(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O41 C42 1.410(3) . ?
O41 C45 1.419(3) . ?
C42 C43 1.511(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.471(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.476(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
O51 C52 1.412(6) . ?
O51 C55 1.413(3) . ?
O51 C52' 1.462(5) . ?
C52 C53 1.430(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52' C53 1.514(5) . ?
C52' H52E 0.9900 . ?
C52' H52F 0.9900 . ?
C53 C54 1.469(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 H53E 0.9900 . ?
C53 H53F 0.9900 . ?
C54 C55 1.482(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
K1A O51A 2.6960(15) . ?
K1A O41A 2.7155(16) . ?
K1A O3A 2.7960(12) 2_656 ?
K1A O1A 2.8505(12) . ?
K1A N2A 2.9134(15) . ?
K1A N2A 2.9198(15) 2_656 ?
K1A B2A 3.3685(18) . ?
K1A B3A 3.4090(19) 2_656 ?
K1A C42A 3.412(4) . ?
K1A C42' 3.454(6) . ?
B1A O1A 1.485(2) . ?
B1A O3A 1.487(2) . ?
B1A N1A 1.560(2) . ?
B1A C11A 1.619(2) . ?
B2A O1A 1.351(2) . ?
B2A O2A 1.388(2) . ?
B2A C21A 1.563(3) . ?
B3A O3A 1.349(2) . ?
B3A O2A 1.388(2) . ?
B3A C31A 1.566(2) . ?
B3A K1A 3.4090(19) 2_656 ?
O3A K1A 2.7959(12) 2_656 ?
N1A C5A 1.348(2) . ?
N1A N2A 1.3719(19) . ?
N2A C3A 1.336(2) . ?
N2A K1A 2.9197(15) 2_656 ?
C3A C4A 1.388(3) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.374(3) . ?
C4A H4A 0.9500 . ?
C5A H5A 0.9500 . ?
C11A C12A 1.387(3) . ?
C11A C16A 1.391(2) . ?
C12A C13A 1.390(3) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.370(3) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.374(3) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.386(3) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C21A C26A 1.398(3) . ?
C21A C22A 1.399(2) . ?
C22A C23A 1.380(3) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.378(3) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.384(3) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.378(3) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C31A C36A 1.396(3) . ?
C31A C32A 1.399(3) . ?
C32A C33A 1.384(3) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.376(3) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.380(3) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.387(3) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
O41A C42' 1.405(6) . ?
O41A C45A 1.411(3) . ?
O41A C42A 1.456(5) . ?
C42A C43A 1.417(5) . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C42' C43A 1.511(8) . ?
C42' H42E 0.9900 . ?
C42' H42F 0.9900 . ?
C43A C44A 1.494(4) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C43A H43E 0.9900 . ?
C43A H43F 0.9900 . ?
C44A C45A 1.499(4) . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
O51A C52A 1.414(3) . ?
O51A C55A 1.417(3) . ?
C52A C53A 1.487(3) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C53A C54A 1.499(3) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C54A C55A 1.481(4) . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
C55A H55C 0.9900 . ?
C55A H55D 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O41 K1 B2 O1 -146.83(10) . . . . ?
O51 K1 B2 O1 -60.23(11) . . . . ?
N2 K1 B2 O1 36.72(10) . . . . ?
O3 K1 B2 O1 114.51(10) 2_565 . . . ?
N2 K1 B2 O1 121.21(11) 2_565 . . . ?
B3 K1 B2 O1 82.47(13) 2_565 . . . ?
C52 K1 B2 O1 -37.82(14) . . . . ?
C45 K1 B2 O1 -167.53(11) . . . . ?
C26 K1 B2 O1 -110.81(12) . . . . ?
K1 K1 B2 O1 78.39(10) 2_565 . . . ?
O41 K1 B2 O2 112.65(15) . . . . ?
O51 K1 B2 O2 -160.75(15) . . . . ?
O1 K1 B2 O2 -100.52(19) . . . . ?
N2 K1 B2 O2 -63.80(15) . . . . ?
O3 K1 B2 O2 13.99(18) 2_565 . . . ?
N2 K1 B2 O2 20.69(14) 2_565 . . . ?
B3 K1 B2 O2 -18.1(2) 2_565 . . . ?
C52 K1 B2 O2 -138.34(17) . . . . ?
C45 K1 B2 O2 91.95(16) . . . . ?
C26 K1 B2 O2 148.67(18) . . . . ?
K1 K1 B2 O2 -22.14(14) 2_565 . . . ?
O41 K1 B2 C21 -13.28(11) . . . . ?
O51 K1 B2 C21 73.32(10) . . . . ?
O1 K1 B2 C21 133.54(16) . . . . ?
N2 K1 B2 C21 170.27(10) . . . . ?
O3 K1 B2 C21 -111.95(10) 2_565 . . . ?
N2 K1 B2 C21 -105.25(10) 2_565 . . . ?
B3 K1 B2 C21 -143.99(10) 2_565 . . . ?
C52 K1 B2 C21 95.72(13) . . . . ?
C45 K1 B2 C21 -33.99(11) . . . . ?
C26 K1 B2 C21 22.74(9) . . . . ?
K1 K1 B2 C21 -148.07(10) 2_565 . . . ?
O2 B2 O1 B1 -15.3(2) . . . . ?
C21 B2 O1 B1 167.04(15) . . . . ?
K1 B2 O1 B1 -135.57(15) . . . . ?
O2 B2 O1 K1 120.26(14) . . . . ?
C21 B2 O1 K1 -57.40(17) . . . . ?
O3 B1 O1 B2 36.1(2) . . . . ?
N1 B1 O1 B2 154.26(14) . . . . ?
C11 B1 O1 B2 -87.55(18) . . . . ?
O3 B1 O1 K1 -94.10(13) . . . . ?
N1 B1 O1 K1 24.09(16) . . . . ?
C11 B1 O1 K1 142.28(11) . . . . ?
O41 K1 O1 B2 38.97(12) . . . . ?
O51 K1 O1 B2 120.42(11) . . . . ?
N2 K1 O1 B2 -138.82(11) . . . . ?
O3 K1 O1 B2 -89.55(11) 2_565 . . . ?
N2 K1 O1 B2 -54.40(11) 2_565 . . . ?
B3 K1 O1 B2 -124.65(11) 2_565 . . . ?
C52 K1 O1 B2 143.92(14) . . . . ?
C45 K1 O1 B2 14.03(12) . . . . ?
C26 K1 O1 B2 52.14(10) . . . . ?
K1 K1 O1 B2 -93.38(10) 2_565 . . . ?
O41 K1 O1 B1 175.15(10) . . . . ?
O51 K1 O1 B1 -103.40(11) . . . . ?
N2 K1 O1 B1 -2.65(10) . . . . ?
O3 K1 O1 B1 46.63(13) 2_565 . . . ?
N2 K1 O1 B1 81.77(11) 2_565 . . . ?
B3 K1 O1 B1 11.53(13) 2_565 . . . ?
C52 K1 O1 B1 -79.90(14) . . . . ?
B2 K1 O1 B1 136.17(16) . . . . ?
C45 K1 O1 B1 150.20(12) . . . . ?
C26 K1 O1 B1 -171.68(12) . . . . ?
K1 K1 O1 B1 42.79(10) 2_565 . . . ?
O3 B3 O2 B2 14.0(2) . . . . ?
C31 B3 O2 B2 -163.33(15) . . . . ?
K1 B3 O2 B2 -55.02(19) 2_565 . . . ?
O1 B2 O2 B3 -11.5(2) . . . . ?
C21 B2 O2 B3 166.23(15) . . . . ?
K1 B2 O2 B3 53.0(2) . . . . ?
O2 B3 O3 B1 10.3(2) . . . . ?
C31 B3 O3 B1 -172.49(14) . . . . ?
K1 B3 O3 B1 123.97(14) 2_565 . . . ?
O2 B3 O3 K1 -113.70(15) . . . 2_565 ?
C31 B3 O3 K1 63.54(16) . . . 2_565 ?
O1 B1 O3 B3 -33.6(2) . . . . ?
N1 B1 O3 B3 -151.81(14) . . . . ?
C11 B1 O3 B3 89.40(17) . . . . ?
O1 B1 O3 K1 83.60(13) . . . 2_565 ?
N1 B1 O3 K1 -34.63(14) . . . 2_565 ?
C11 B1 O3 K1 -153.41(10) . . . 2_565 ?
O1 B1 N1 C5 126.56(17) . . . . ?
O3 B1 N1 C5 -114.61(18) . . . . ?
C11 B1 N1 C5 6.6(2) . . . . ?
O1 B1 N1 N2 -53.57(19) . . . . ?
O3 B1 N1 N2 65.26(18) . . . . ?
C11 B1 N1 N2 -173.53(14) . . . . ?
C5 N1 N2 C3 -0.19(19) . . . . ?
B1 N1 N2 C3 179.92(14) . . . . ?
C5 N1 N2 K1 -129.71(12) . . . . ?
B1 N1 N2 K1 50.41(16) . . . . ?
C5 N1 N2 K1 126.66(12) . . . 2_565 ?
B1 N1 N2 K1 -53.22(15) . . . 2_565 ?
O41 K1 N2 C3 53.0(5) . . . . ?
O51 K1 N2 C3 -61.36(14) . . . . ?
O1 K1 N2 C3 -143.15(15) . . . . ?
O3 K1 N2 C3 66.32(14) 2_565 . . . ?
N2 K1 N2 C3 130.50(15) 2_565 . . . ?
B3 K1 N2 C3 46.73(14) 2_565 . . . ?
C52 K1 N2 C3 -49.1(2) . . . . ?
B2 K1 N2 C3 -157.89(14) . . . . ?
C45 K1 N2 C3 117.2(2) . . . . ?
C26 K1 N2 C3 -132.97(13) . . . . ?
K1 K1 N2 C3 130.50(15) 2_565 . . . ?
O41 K1 N2 N1 173.7(4) . . . . ?
O51 K1 N2 N1 59.36(11) . . . . ?
O1 K1 N2 N1 -22.42(9) . . . . ?
O3 K1 N2 N1 -172.95(10) 2_565 . . . ?
N2 K1 N2 N1 -108.78(12) 2_565 . . . ?
B3 K1 N2 N1 167.46(11) 2_565 . . . ?
C52 K1 N2 N1 71.65(18) . . . . ?
B2 K1 N2 N1 -37.16(10) . . . . ?
C45 K1 N2 N1 -122.02(17) . . . . ?
C26 K1 N2 N1 -12.25(12) . . . . ?
K1 K1 N2 N1 -108.78(12) 2_565 . . . ?
O41 K1 N2 K1 -77.5(4) . . . 2_565 ?
O51 K1 N2 K1 168.14(5) . . . 2_565 ?
O1 K1 N2 K1 86.35(5) . . . 2_565 ?
O3 K1 N2 K1 -64.18(4) 2_565 . . 2_565 ?
N2 K1 N2 K1 0.0 2_565 . . 2_565 ?
B3 K1 N2 K1 -83.76(5) 2_565 . . 2_565 ?
C52 K1 N2 K1 -179.58(15) . . . 2_565 ?
B2 K1 N2 K1 71.61(5) . . . 2_565 ?
C45 K1 N2 K1 -13.25(18) . . . 2_565 ?
C26 K1 N2 K1 96.53(5) . . . 2_565 ?
N1 N2 C3 C4 0.1(2) . . . . ?
K1 N2 C3 C4 121.66(15) . . . . ?
K1 N2 C3 C4 -117.85(15) 2_565 . . . ?
N2 C3 C4 C5 0.0(2) . . . . ?
N2 N1 C5 C4 0.2(2) . . . . ?
B1 N1 C5 C4 -179.91(16) . . . . ?
C3 C4 C5 N1 -0.1(2) . . . . ?
O1 B1 C11 C16 -24.4(2) . . . . ?
O3 B1 C11 C16 -146.69(16) . . . . ?
N1 B1 C11 C16 94.18(19) . . . . ?
O1 B1 C11 C12 154.9(2) . . . . ?
O3 B1 C11 C12 32.6(3) . . . . ?
N1 B1 C11 C12 -86.5(2) . . . . ?
C16 C11 C12 C13 -4.7(4) . . . . ?
B1 C11 C12 C13 176.0(3) . . . . ?
C11 C12 C13 C14 1.8(5) . . . . ?
C12 C13 C14 C15 2.1(5) . . . . ?
C13 C14 C15 C16 -2.9(4) . . . . ?
C12 C11 C16 C15 3.9(3) . . . . ?
B1 C11 C16 C15 -176.72(17) . . . . ?
C14 C15 C16 C11 -0.2(3) . . . . ?
O1 B2 C21 C26 -9.8(3) . . . . ?
O2 B2 C21 C26 172.51(16) . . . . ?
K1 B2 C21 C26 -51.42(17) . . . . ?
O1 B2 C21 C22 169.53(18) . . . . ?
O2 B2 C21 C22 -8.2(3) . . . . ?
K1 B2 C21 C22 127.88(17) . . . . ?
C26 C21 C22 C23 0.1(3) . . . . ?
B2 C21 C22 C23 -179.3(2) . . . . ?
C21 C22 C23 C24 0.3(4) . . . . ?
C22 C23 C24 C25 -0.4(4) . . . . ?
C23 C24 C25 C26 0.3(4) . . . . ?
C24 C25 C26 C21 0.0(3) . . . . ?
C24 C25 C26 K1 108.9(2) . . . . ?
C22 C21 C26 C25 -0.2(3) . . . . ?
B2 C21 C26 C25 179.13(18) . . . . ?
C22 C21 C26 K1 -130.06(17) . . . . ?
B2 C21 C26 K1 49.27(16) . . . . ?
O41 K1 C26 C25 -9.32(16) . . . . ?
O51 K1 C26 C25 82.97(17) . . . . ?
O1 K1 C26 C25 -177.41(18) . . . . ?
N2 K1 C26 C25 171.43(16) . . . . ?
O3 K1 C26 C25 -47.8(2) 2_565 . . . ?
N2 K1 C26 C25 -102.59(16) 2_565 . . . ?
B3 K1 C26 C25 -7.3(3) 2_565 . . . ?
C52 K1 C26 C25 95.1(2) . . . . ?
B2 K1 C26 C25 -151.57(19) . . . . ?
C45 K1 C26 C25 -32.51(16) . . . . ?
K1 K1 C26 C25 -141.97(16) 2_565 . . . ?
O41 K1 C26 C21 116.44(12) . . . . ?
O51 K1 C26 C21 -151.28(12) . . . . ?
O1 K1 C26 C21 -51.65(10) . . . . ?
N2 K1 C26 C21 -62.82(12) . . . . ?
O3 K1 C26 C21 77.94(13) 2_565 . . . ?
N2 K1 C26 C21 23.17(11) 2_565 . . . ?
B3 K1 C26 C21 118.5(2) 2_565 . . . ?
C52 K1 C26 C21 -139.19(15) . . . . ?
B2 K1 C26 C21 -25.81(10) . . . . ?
C45 K1 C26 C21 93.25(12) . . . . ?
K1 K1 C26 C21 -16.21(12) 2_565 . . . ?
O3 B3 C31 C32 10.1(3) . . . . ?
O2 B3 C31 C32 -172.58(16) . . . . ?
K1 B3 C31 C32 58.76(16) 2_565 . . . ?
O3 B3 C31 C36 -170.01(16) . . . . ?
O2 B3 C31 C36 7.3(2) . . . . ?
K1 B3 C31 C36 -121.35(15) 2_565 . . . ?
C36 C31 C32 C33 -0.5(3) . . . . ?
B3 C31 C32 C33 179.41(19) . . . . ?
C31 C32 C33 C34 0.9(3) . . . . ?
C32 C33 C34 C35 -0.7(3) . . . . ?
C33 C34 C35 C36 0.1(3) . . . . ?
C34 C35 C36 C31 0.3(3) . . . . ?
C32 C31 C36 C35 -0.1(3) . . . . ?
B3 C31 C36 C35 179.97(17) . . . . ?
O51 K1 O41 C42 35.0(3) . . . . ?
O1 K1 O41 C42 117.2(3) . . . . ?
N2 K1 O41 C42 -80.0(5) . . . . ?
O3 K1 O41 C42 -93.4(3) 2_565 . . . ?
N2 K1 O41 C42 -156.7(3) 2_565 . . . ?
B3 K1 O41 C42 -73.9(3) 2_565 . . . ?
C52 K1 O41 C42 20.5(3) . . . . ?
B2 K1 O41 C42 131.6(3) . . . . ?
C45 K1 O41 C42 -159.3(4) . . . . ?
C26 K1 O41 C42 105.6(3) . . . . ?
K1 K1 O41 C42 -150.5(2) 2_565 . . . ?
O51 K1 O41 C45 -165.71(19) . . . . ?
O1 K1 O41 C45 -83.55(19) . . . . ?
N2 K1 O41 C45 79.3(5) . . . . ?
O3 K1 O41 C45 65.89(19) 2_565 . . . ?
N2 K1 O41 C45 2.55(19) 2_565 . . . ?
B3 K1 O41 C45 85.34(19) 2_565 . . . ?
C52 K1 O41 C45 179.8(2) . . . . ?
B2 K1 O41 C45 -69.19(19) . . . . ?
C26 K1 O41 C45 -95.12(19) . . . . ?
K1 K1 O41 C45 8.8(2) 2_565 . . . ?
C45 O41 C42 C43 -37.9(4) . . . . ?
K1 O41 C42 C43 122.2(3) . . . . ?
O41 C42 C43 C44 24.2(4) . . . . ?
C42 C43 C44 C45 -2.3(4) . . . . ?
C42 O41 C45 C44 36.9(4) . . . . ?
K1 O41 C45 C44 -129.1(3) . . . . ?
C42 O41 C45 K1 166.1(3) . . . . ?
C43 C44 C45 O41 -20.4(4) . . . . ?
C43 C44 C45 K1 -65.0(4) . . . . ?
O51 K1 C45 O41 14.8(2) . . . . ?
O1 K1 C45 O41 109.10(18) . . . . ?
N2 K1 C45 O41 -163.73(14) . . . . ?
O3 K1 C45 O41 -111.12(19) 2_565 . . . ?
N2 K1 C45 O41 -177.4(2) 2_565 . . . ?
B3 K1 C45 O41 -97.58(19) 2_565 . . . ?
C52 K1 C45 O41 -0.2(3) . . . . ?
B2 K1 C45 O41 114.44(18) . . . . ?
C26 K1 C45 O41 76.99(18) . . . . ?
K1 K1 C45 O41 -173.37(16) 2_565 . . . ?
O41 K1 C45 C44 72.1(3) . . . . ?
O51 K1 C45 C44 86.9(3) . . . . ?
O1 K1 C45 C44 -178.8(3) . . . . ?
N2 K1 C45 C44 -91.6(3) . . . . ?
O3 K1 C45 C44 -39.0(3) 2_565 . . . ?
N2 K1 C45 C44 -105.3(3) 2_565 . . . ?
B3 K1 C45 C44 -25.5(3) 2_565 . . . ?
C52 K1 C45 C44 71.8(4) . . . . ?
B2 K1 C45 C44 -173.5(3) . . . . ?
C26 K1 C45 C44 149.1(3) . . . . ?
K1 K1 C45 C44 -101.3(3) 2_565 . . . ?
O41 K1 O51 C52 -142.5(4) . . . . ?
O1 K1 O51 C52 94.3(4) . . . . ?
N2 K1 O51 C52 31.3(4) . . . . ?
O3 K1 O51 C52 -61.5(4) 2_565 . . . ?
N2 K1 O51 C52 120.4(4) 2_565 . . . ?
B3 K1 O51 C52 -45.1(4) 2_565 . . . ?
B2 K1 O51 C52 113.7(4) . . . . ?
C45 K1 O51 C52 -148.1(4) . . . . ?
C26 K1 O51 C52 148.4(4) . . . . ?
K1 K1 O51 C52 43.2(4) 2_565 . . . ?
O41 K1 O51 C55 10.6(3) . . . . ?
O1 K1 O51 C55 -112.6(3) . . . . ?
N2 K1 O51 C55 -175.6(3) . . . . ?
O3 K1 O51 C55 91.6(3) 2_565 . . . ?
N2 K1 O51 C55 -86.5(4) 2_565 . . . ?
B3 K1 O51 C55 108.0(3) 2_565 . . . ?
C52 K1 O51 C55 153.1(5) . . . . ?
B2 K1 O51 C55 -93.2(3) . . . . ?
C45 K1 O51 C55 5.0(3) . . . . ?
C26 K1 O51 C55 -58.5(3) . . . . ?
K1 K1 O51 C55 -163.7(3) 2_565 . . . ?
O41 K1 O51 C52' -172.6(3) . . . . ?
O1 K1 O51 C52' 64.2(3) . . . . ?
N2 K1 O51 C52' 1.2(3) . . . . ?
O3 K1 O51 C52' -91.6(3) 2_565 . . . ?
N2 K1 O51 C52' 90.3(4) 2_565 . . . ?
B3 K1 O51 C52' -75.2(3) 2_565 . . . ?
C52 K1 O51 C52' -30.1(3) . . . . ?
B2 K1 O51 C52' 83.6(3) . . . . ?
C45 K1 O51 C52' -178.2(3) . . . . ?
C26 K1 O51 C52' 118.3(3) . . . . ?
K1 K1 O51 C52' 13.1(3) 2_565 . . . ?
C55 O51 C52 C53 8.3(7) . . . . ?
C52' O51 C52 C53 -77.8(7) . . . . ?
K1 O51 C52 C53 170.5(4) . . . . ?
C55 O51 C52 K1 -162.3(3) . . . . ?
C52' O51 C52 K1 111.7(6) . . . . ?
O41 K1 C52 O51 38.6(4) . . . . ?
O1 K1 C52 O51 -84.5(3) . . . . ?
N2 K1 C52 O51 -148.2(4) . . . . ?
O3 K1 C52 O51 130.3(3) 2_565 . . . ?
N2 K1 C52 O51 -149.4(2) 2_565 . . . ?
B3 K1 C52 O51 138.0(3) 2_565 . . . ?
B2 K1 C52 O51 -71.0(3) . . . . ?
C45 K1 C52 O51 38.7(4) . . . . ?
C26 K1 C52 O51 -29.5(3) . . . . ?
K1 K1 C52 O51 -148.5(3) 2_565 . . . ?
O41 K1 C52 C53 14.7(14) . . . . ?
O51 K1 C52 C53 -23.9(11) . . . . ?
O1 K1 C52 C53 -108.4(13) . . . . ?
N2 K1 C52 C53 -172.1(14) . . . . ?
O3 K1 C52 C53 106.4(13) 2_565 . . . ?
N2 K1 C52 C53 -173.3(10) 2_565 . . . ?
B3 K1 C52 C53 114.2(13) 2_565 . . . ?
B2 K1 C52 C53 -94.8(13) . . . . ?
C45 K1 C52 C53 14.8(14) . . . . ?
C26 K1 C52 C53 -53.4(13) . . . . ?
K1 K1 C52 C53 -172.4(13) 2_565 . . . ?
C52 O51 C52' C53 63.1(6) . . . . ?
C55 O51 C52' C53 -39.8(4) . . . . ?
K1 O51 C52' C53 142.3(3) . . . . ?
O51 C52 C53 C54 -18.1(7) . . . . ?
K1 C52 C53 C54 1.0(15) . . . . ?
O51 C52 C53 C52' 75.6(7) . . . . ?
K1 C52 C53 C52' 94.8(14) . . . . ?
O51 C52' C53 C52 -64.8(6) . . . . ?
O51 C52' C53 C54 29.6(5) . . . . ?
C52 C53 C54 C55 20.5(5) . . . . ?
C52' C53 C54 C55 -9.1(4) . . . . ?
C52 O51 C55 C54 5.0(5) . . . . ?
C52' O51 C55 C54 35.4(4) . . . . ?
K1 O51 C55 C54 -147.7(2) . . . . ?
C53 C54 C55 O51 -15.8(4) . . . . ?
O51A K1A B2A O1A -56.17(10) . . . . ?
O41A K1A B2A O1A -146.72(10) . . . . ?
O3A K1A B2A O1A 109.85(10) 2_656 . . . ?
N2A K1A B2A O1A 35.59(10) . . . . ?
N2A K1A B2A O1A 121.99(10) 2_656 . . . ?
B3A K1A B2A O1A 75.38(13) 2_656 . . . ?
C42A K1A B2A O1A -165.77(13) . . . . ?
C42' K1A B2A O1A -169.62(15) . . . . ?
K1A K1A B2A O1A 78.21(9) 2_656 . . . ?
O51A K1A B2A O2A -162.35(14) . . . . ?
O41A K1A B2A O2A 107.09(14) . . . . ?
O3A K1A B2A O2A 3.66(17) 2_656 . . . ?
O1A K1A B2A O2A -106.19(18) . . . . ?
N2A K1A B2A O2A -70.60(14) . . . . ?
N2A K1A B2A O2A 15.80(13) 2_656 . . . ?
B3A K1A B2A O2A -30.81(18) 2_656 . . . ?
C42A K1A B2A O2A 88.04(16) . . . . ?
C42' K1A B2A O2A 84.19(18) . . . . ?
K1A K1A B2A O2A -27.98(13) 2_656 . . . ?
O51A K1A B2A C21A 74.07(10) . . . . ?
O41A K1A B2A C21A -16.49(10) . . . . ?
O3A K1A B2A C21A -119.92(9) 2_656 . . . ?
O1A K1A B2A C21A 130.23(15) . . . . ?
N2A K1A B2A C21A 165.82(10) . . . . ?
N2A K1A B2A C21A -107.78(10) 2_656 . . . ?
B3A K1A B2A C21A -154.39(9) 2_656 . . . ?
C42A K1A B2A C21A -35.54(12) . . . . ?
C42' K1A B2A C21A -39.39(15) . . . . ?
K1A K1A B2A C21A -151.56(10) 2_656 . . . ?
O2A B2A O1A B1A -12.0(2) . . . . ?
C21A B2A O1A B1A 170.60(14) . . . . ?
K1A B2A O1A B1A -127.13(14) . . . . ?
O2A B2A O1A K1A 115.09(14) . . . . ?
C21A B2A O1A K1A -62.28(15) . . . . ?
O3A B1A O1A B2A 36.47(19) . . . . ?
N1A B1A O1A B2A 154.02(13) . . . . ?
C11A B1A O1A B2A -85.79(17) . . . . ?
O3A B1A O1A K1A -83.08(13) . . . . ?
N1A B1A O1A K1A 34.47(14) . . . . ?
C11A B1A O1A K1A 154.66(9) . . . . ?
O51A K1A O1A B2A 123.34(11) . . . . ?
O41A K1A O1A B2A 40.30(12) . . . . ?
O3A K1A O1A B2A -97.73(11) 2_656 . . . ?
N2A K1A O1A B2A -139.92(11) . . . . ?
N2A K1A O1A B2A -55.16(10) 2_656 . . . ?
B3A K1A O1A B2A -130.78(10) 2_656 . . . ?
C42A K1A O1A B2A 15.62(13) . . . . ?
C42' K1A O1A B2A 12.49(17) . . . . ?
K1A K1A O1A B2A -94.60(10) 2_656 . . . ?
O51A K1A O1A B1A -107.51(11) . . . . ?
O41A K1A O1A B1A 169.45(10) . . . . ?
O3A K1A O1A B1A 31.42(12) 2_656 . . . ?
N2A K1A O1A B1A -10.77(10) . . . . ?
N2A K1A O1A B1A 73.99(10) 2_656 . . . ?
B2A K1A O1A B1A 129.15(15) . . . . ?
B3A K1A O1A B1A -1.63(12) 2_656 . . . ?
C42A K1A O1A B1A 144.77(13) . . . . ?
C42' K1A O1A B1A 141.64(16) . . . . ?
K1A K1A O1A B1A 34.55(9) 2_656 . . . ?
O1A B2A O2A B3A -13.9(2) . . . . ?
C21A B2A O2A B3A 163.47(14) . . . . ?
K1A B2A O2A B3A 54.71(18) . . . . ?
O3A B3A O2A B2A 11.8(2) . . . . ?
C31A B3A O2A B2A -165.79(14) . . . . ?
K1A B3A O2A B2A -52.73(19) 2_656 . . . ?
O2A B3A O3A B1A 16.1(2) . . . . ?
C31A B3A O3A B1A -166.37(14) . . . . ?
K1A B3A O3A B1A 134.01(15) 2_656 . . . ?
O2A B3A O3A K1A -117.93(14) . . . 2_656 ?
C31A B3A O3A K1A 59.62(16) . . . 2_656 ?
O1A B1A O3A B3A -38.44(19) . . . . ?
N1A B1A O3A B3A -155.82(13) . . . . ?
C11A B1A O3A B3A 84.37(17) . . . . ?
O1A B1A O3A K1A 89.92(13) . . . 2_656 ?
N1A B1A O3A K1A -27.46(15) . . . 2_656 ?
C11A B1A O3A K1A -147.28(10) . . . 2_656 ?
O1A B1A N1A C5A 118.37(17) . . . . ?
O3A B1A N1A C5A -123.44(17) . . . . ?
C11A B1A N1A C5A -3.0(2) . . . . ?
O1A B1A N1A N2A -60.36(18) . . . . ?
O3A B1A N1A N2A 57.83(19) . . . . ?
C11A B1A N1A N2A 178.27(13) . . . . ?
C5A N1A N2A C3A -0.16(18) . . . . ?
B1A N1A N2A C3A 178.78(15) . . . . ?
C5A N1A N2A K1A -129.95(11) . . . . ?
B1A N1A N2A K1A 48.99(15) . . . . ?
C5A N1A N2A K1A 128.99(11) . . . 2_656 ?
B1A N1A N2A K1A -52.07(15) . . . 2_656 ?
O51A K1A N2A C3A -58.17(13) . . . . ?
O41A K1A N2A C3A 40.8(4) . . . . ?
O3A K1A N2A C3A 67.21(13) 2_656 . . . ?
O1A K1A N2A C3A -138.07(14) . . . . ?
N2A K1A N2A C3A 131.21(14) 2_656 . . . ?
B2A K1A N2A C3A -152.93(13) . . . . ?
B3A K1A N2A C3A 48.62(13) 2_656 . . . ?
C42A K1A N2A C3A 132.7(4) . . . . ?
C42' K1A N2A C3A 103.9(4) . . . . ?
K1A K1A N2A C3A 131.21(14) 2_656 . . . ?
O51A K1A N2A N1A 62.35(10) . . . . ?
O41A K1A N2A N1A 161.3(3) . . . . ?
O3A K1A N2A N1A -172.27(10) 2_656 . . . ?
O1A K1A N2A N1A -17.55(9) . . . . ?
N2A K1A N2A N1A -108.28(11) 2_656 . . . ?
B2A K1A N2A N1A -32.41(10) . . . . ?
B3A K1A N2A N1A 169.14(11) 2_656 . . . ?
C42A K1A N2A N1A -106.8(4) . . . . ?
C42' K1A N2A N1A -135.6(4) . . . . ?
K1A K1A N2A N1A -108.27(11) 2_656 . . . ?
O51A K1A N2A K1A 170.62(5) . . . 2_656 ?
O41A K1A N2A K1A -90.4(3) . . . 2_656 ?
O3A K1A N2A K1A -64.00(4) 2_656 . . 2_656 ?
O1A K1A N2A K1A 90.72(4) . . . 2_656 ?
N2A K1A N2A K1A 0.0 2_656 . . 2_656 ?
B2A K1A N2A K1A 75.86(4) . . . 2_656 ?
B3A K1A N2A K1A -82.58(5) 2_656 . . 2_656 ?
C42A K1A N2A K1A 1.5(4) . . . 2_656 ?
C42' K1A N2A K1A -27.3(4) . . . 2_656 ?
N1A N2A C3A C4A 0.1(2) . . . . ?
K1A N2A C3A C4A 121.63(14) . . . . ?
K1A N2A C3A C4A -119.29(14) 2_656 . . . ?
N2A C3A C4A C5A 0.0(2) . . . . ?
N2A N1A C5A C4A 0.19(19) . . . . ?
B1A N1A C5A C4A -178.65(16) . . . . ?
C3A C4A C5A N1A -0.1(2) . . . . ?
O1A B1A C11A C12A -27.7(2) . . . . ?
O3A B1A C11A C12A -149.28(17) . . . . ?
N1A B1A C11A C12A 91.6(2) . . . . ?
O1A B1A C11A C16A 151.87(15) . . . . ?
O3A B1A C11A C16A 30.3(2) . . . . ?
N1A B1A C11A C16A -88.81(18) . . . . ?
C16A C11A C12A C13A 1.5(3) . . . . ?
B1A C11A C12A C13A -178.95(19) . . . . ?
C11A C12A C13A C14A -0.8(4) . . . . ?
C12A C13A C14A C15A -0.5(4) . . . . ?
C13A C14A C15A C16A 1.0(3) . . . . ?
C14A C15A C16A C11A -0.3(3) . . . . ?
C12A C11A C16A C15A -0.9(3) . . . . ?
B1A C11A C16A C15A 179.49(17) . . . . ?
O1A B2A C21A C26A -10.6(2) . . . . ?
O2A B2A C21A C26A 171.95(15) . . . . ?
K1A B2A C21A C26A -58.15(15) . . . . ?
O1A B2A C21A C22A 170.11(15) . . . . ?
O2A B2A C21A C22A -7.3(2) . . . . ?
K1A B2A C21A C22A 122.58(15) . . . . ?
C26A C21A C22A C23A -0.1(3) . . . . ?
B2A C21A C22A C23A 179.21(16) . . . . ?
C21A C22A C23A C24A -0.1(3) . . . . ?
C22A C23A C24A C25A 0.0(3) . . . . ?
C23A C24A C25A C26A 0.2(3) . . . . ?
C24A C25A C26A C21A -0.4(3) . . . . ?
C22A C21A C26A C25A 0.3(3) . . . . ?
B2A C21A C26A C25A -178.95(18) . . . . ?
O3A B3A C31A C36A 8.7(2) . . . . ?
O2A B3A C31A C36A -173.74(15) . . . . ?
K1A B3A C31A C36A 51.73(15) 2_656 . . . ?
O3A B3A C31A C32A -171.55(16) . . . . ?
O2A B3A C31A C32A 6.1(2) . . . . ?
K1A B3A C31A C32A -128.47(15) 2_656 . . . ?
C36A C31A C32A C33A -0.5(3) . . . . ?
B3A C31A C32A C33A 179.69(17) . . . . ?
C31A C32A C33A C34A 0.5(3) . . . . ?
C32A C33A C34A C35A -0.2(3) . . . . ?
C33A C34A C35A C36A -0.2(3) . . . . ?
C34A C35A C36A C31A 0.3(3) . . . . ?
C32A C31A C36A C35A 0.1(3) . . . . ?
B3A C31A C36A C35A 179.91(17) . . . . ?
O51A K1A O41A C42' -177.4(5) . . . . ?
O3A K1A O41A C42' 57.0(5) 2_656 . . . ?
O1A K1A O41A C42' -97.8(5) . . . . ?
N2A K1A O41A C42' 83.4(6) . . . . ?
N2A K1A O41A C42' -6.1(5) 2_656 . . . ?
B2A K1A O41A C42' -82.4(5) . . . . ?
B3A K1A O41A C42' 75.9(5) 2_656 . . . ?
C42A K1A O41A C42' -29.8(3) . . . . ?
K1A K1A O41A C42' 3.1(5) 2_656 . . . ?
O51A K1A O41A C45A 1.9(3) . . . . ?
O3A K1A O41A C45A -123.8(3) 2_656 . . . ?
O1A K1A O41A C45A 81.4(3) . . . . ?
N2A K1A O41A C45A -97.4(4) . . . . ?
N2A K1A O41A C45A 173.1(3) 2_656 . . . ?
B2A K1A O41A C45A 96.8(3) . . . . ?
B3A K1A O41A C45A -104.9(3) 2_656 . . . ?
C42A K1A O41A C45A 149.4(4) . . . . ?
C42' K1A O41A C45A 179.2(6) . . . . ?
K1A K1A O41A C45A -177.7(3) 2_656 . . . ?
O51A K1A O41A C42A -147.6(3) . . . . ?
O3A K1A O41A C42A 86.8(3) 2_656 . . . ?
O1A K1A O41A C42A -68.0(3) . . . . ?
N2A K1A O41A C42A 113.2(4) . . . . ?
N2A K1A O41A C42A 23.7(3) 2_656 . . . ?
B2A K1A O41A C42A -52.6(3) . . . . ?
B3A K1A O41A C42A 105.7(3) 2_656 . . . ?
C42' K1A O41A C42A 29.8(3) . . . . ?
K1A K1A O41A C42A 32.9(3) 2_656 . . . ?
C42' O41A C42A C43A -76.6(8) . . . . ?
C45A O41A C42A C43A 20.0(6) . . . . ?
K1A O41A C42A C43A -179.2(4) . . . . ?
C42' O41A C42A K1A 102.6(7) . . . . ?
C45A O41A C42A K1A -160.8(3) . . . . ?
O51A K1A C42A C43A 36.7(12) . . . . ?
O41A K1A C42A C43A 2.0(10) . . . . ?
O3A K1A C42A C43A -89.2(12) 2_656 . . . ?
O1A K1A C42A C43A 126.5(12) . . . . ?
N2A K1A C42A C43A -154.8(9) . . . . ?
N2A K1A C42A C43A -153.3(12) 2_656 . . . ?
B2A K1A C42A C43A 132.6(12) . . . . ?
B3A K1A C42A C43A -77.0(12) 2_656 . . . ?
C42' K1A C42A C43A -66.0(13) . . . . ?
K1A K1A C42A C43A -153.7(12) 2_656 . . . ?
O51A K1A C42A O41A 34.6(3) . . . . ?
O3A K1A C42A O41A -91.3(3) 2_656 . . . ?
O1A K1A C42A O41A 124.5(3) . . . . ?
N2A K1A C42A O41A -156.85(15) . . . . ?
N2A K1A C42A O41A -155.3(3) 2_656 . . . ?
B2A K1A C42A O41A 130.6(3) . . . . ?
B3A K1A C42A O41A -79.0(3) 2_656 . . . ?
C42' K1A C42A O41A -68.0(7) . . . . ?
K1A K1A C42A O41A -155.8(2) 2_656 . . . ?
C45A O41A C42' C43A -28.4(7) . . . . ?
C42A O41A C42' C43A 64.4(7) . . . . ?
K1A O41A C42' C43A 151.0(4) . . . . ?
C45A O41A C42' K1A -179.5(4) . . . . ?
C42A O41A C42' K1A -86.7(7) . . . . ?
O51A K1A C42' O41A 2.8(5) . . . . ?
O3A K1A C42' O41A -119.6(5) 2_656 . . . ?
O1A K1A C42' O41A 98.6(4) . . . . ?
N2A K1A C42' O41A -157.87(17) . . . . ?
N2A K1A C42' O41A 173.6(5) 2_656 . . . ?
B2A K1A C42' O41A 103.6(4) . . . . ?
B3A K1A C42' O41A -106.2(4) 2_656 . . . ?
C42A K1A C42' O41A 84.5(8) . . . . ?
K1A K1A C42' O41A -177.7(4) 2_656 . . . ?
O51A K1A C42' C43A -48.7(8) . . . . ?
O41A K1A C42' C43A -51.6(5) . . . . ?
O3A K1A C42' C43A -171.2(8) 2_656 . . . ?
O1A K1A C42' C43A 47.0(8) . . . . ?
N2A K1A C42' C43A 150.5(5) . . . . ?
N2A K1A C42' C43A 122.1(8) 2_656 . . . ?
B2A K1A C42' C43A 52.0(7) . . . . ?
B3A K1A C42' C43A -157.7(7) 2_656 . . . ?
C42A K1A C42' C43A 33.0(6) . . . . ?
K1A K1A C42' C43A 130.7(7) 2_656 . . . ?
O41A C42A C43A C44A -30.6(6) . . . . ?
K1A C42A C43A C44A -32.3(13) . . . . ?
O41A C42A C43A C42' 68.3(7) . . . . ?
K1A C42A C43A C42' 66.7(12) . . . . ?
O41A C42' C43A C42A -72.1(7) . . . . ?
K1A C42' C43A C42A -35.2(6) . . . . ?
O41A C42' C43A C44A 16.6(7) . . . . ?
K1A C42' C43A C44A 53.6(8) . . . . ?
C42A C43A C44A C45A 29.2(5) . . . . ?
C42' C43A C44A C45A 0.5(5) . . . . ?
C42' O41A C45A C44A 29.5(5) . . . . ?
C42A O41A C45A C44A -0.6(4) . . . . ?
K1A O41A C45A C44A -149.7(2) . . . . ?
C43A C44A C45A O41A -17.6(3) . . . . ?
O41A K1A O51A C52A 179.3(2) . . . . ?
O3A K1A O51A C52A -96.28(19) 2_656 . . . ?
O1A K1A O51A C52A 52.98(19) . . . . ?
N2A K1A O51A C52A -9.8(2) . . . . ?
N2A K1A O51A C52A 61.8(4) 2_656 . . . ?
B2A K1A O51A C52A 72.3(2) . . . . ?
B3A K1A O51A C52A -82.4(2) 2_656 . . . ?
C42A K1A O51A C52A 165.8(2) . . . . ?
C42' K1A O51A C52A 178.3(3) . . . . ?
K1A K1A O51A C52A -1.1(2) 2_656 . . . ?
O41A K1A O51A C55A -4.1(2) . . . . ?
O3A K1A O51A C55A 80.3(2) 2_656 . . . ?
O1A K1A O51A C55A -130.5(2) . . . . ?
N2A K1A O51A C55A 166.7(2) . . . . ?
N2A K1A O51A C55A -121.6(3) 2_656 . . . ?
B2A K1A O51A C55A -111.1(2) . . . . ?
B3A K1A O51A C55A 94.2(2) 2_656 . . . ?
C42A K1A O51A C55A -17.6(3) . . . . ?
C42' K1A O51A C55A -5.2(3) . . . . ?
K1A K1A O51A C55A 175.5(2) 2_656 . . . ?
C55A O51A C52A C53A 1.9(3) . . . . ?
K1A O51A C52A C53A 179.33(17) . . . . ?
O51A C52A C53A C54A -19.6(3) . . . . ?
C52A C53A C54A C55A 29.1(3) . . . . ?
C52A O51A C55A C54A 17.1(3) . . . . ?
K1A O51A C55A C54A -159.64(18) . . . . ?
C53A C54A C55A O51A -28.9(3) . . . . ?
