#------------------------------------------------------------------------------
#$Date: 2016-10-07 10:37:42 +0300 (Fri, 07 Oct 2016) $
#$Revision: 187017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/53/7115306.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_7115306
loop_
_publ_author_name
'Yusuke Makida'
'Enrico Marelli'
'Alexandra M. Z. Slawin'
'Steven P. Nolan'
_publ_section_title
;
 Nickel-catalysed carboxylation of organoboronates
;
_journal_name_full               Chem.Commun.
_journal_page_first              8010
_journal_paper_doi               10.1039/C4CC03650F
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C17 H27 B F K O3.5'
_chemical_formula_weight         356.30
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                102.149(5)
_cell_angle_beta                 103.237(5)
_cell_angle_gamma                90.795(3)
_cell_formula_units_Z            4
_cell_length_a                   11.369(2)
_cell_length_b                   13.198(2)
_cell_length_c                   13.395(2)
_cell_measurement_reflns_used    4208
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.58
_cell_volume                     1908.6(5)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            38786
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.380
_diffrn_reflns_theta_min         1.582
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.301
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             760.00
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     434
_refine_ls_number_reflns         6968
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0635P)²+0.6450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                4945
_reflns_number_total             6968
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c4cc03650f2.cif
_cod_data_source_block           6f
_cod_original_cell_volume        1908.6(6)
_cod_database_code               7115306
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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_site_symmetry_multiplicity
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags
K1 K -0.00662(4) 0.08826(4) 0.12067(4) 0.03192(14) Uani 1 2 0 d .
K21 K -0.11120(5) 0.44537(4) 0.58006(4) 0.03276(14) Uani 1 2 0 d .
F4 F 0.59858(16) -0.34586(15) 0.07740(15) 0.0736(5) Uani 1 2 0 d .
F24 F -0.15747(15) 0.55248(12) 0.05283(12) 0.0544(4) Uani 1 2 0 d .
O7 O 0.08647(13) -0.14211(11) 0.06685(12) 0.0308(4) Uani 1 2 0 d .
O9 O 0.20400(14) -0.03307(11) 0.22748(12) 0.0332(4) Uani 1 2 0 d .
O12 O 0.18962(13) 0.00619(11) 0.05903(12) 0.0299(3) Uani 1 2 0 d .
O27 O 0.01472(13) 0.20895(11) 0.31835(11) 0.0286(3) Uani 1 2 0 d .
O29 O 0.05471(13) 0.37228(10) 0.45307(11) 0.0270(3) Uani 1 2 0 d .
O32 O -0.13661(13) 0.28405(11) 0.41622(11) 0.0288(3) Uani 1 2 0 d .
O36 O -0.30294(17) 0.46193(16) 0.68139(15) 0.0566(5) Uani 1 2 0 d .
C1 C 0.3182(2) -0.15083(17) 0.10621(17) 0.0302(5) Uani 1 2 0 d .
C2 C 0.4239(2) -0.1423(2) 0.18519(19) 0.0383(6) Uani 1 2 0 d .
C3 C 0.5186(2) -0.2064(2) 0.1761(2) 0.0468(7) Uani 1 2 0 d .
C4 C 0.5061(3) -0.2815(2) 0.0861(2) 0.0476(7) Uani 1 2 0 d .
C5 C 0.4050(2) -0.2949(2) 0.0058(2) 0.0439(6) Uani 1 2 0 d .
C6 C 0.3120(2) -0.22962(18) 0.01711(18) 0.0341(5) Uani 1 2 0 d .
C7 C 0.0702(2) -0.22175(17) 0.11964(18) 0.0336(5) Uani 1 2 0 d .
C8 C 0.0745(2) -0.17974(18) 0.23610(19) 0.0349(5) Uani 1 2 0 d .
C9 C 0.1886(2) -0.10849(18) 0.28589(18) 0.0373(6) Uani 1 2 0 d .
C10 C -0.0385(3) -0.1230(2) 0.2510(2) 0.0451(6) Uani 1 2 0 d .
C11 C 0.0803(3) -0.27189(19) 0.2899(2) 0.0431(6) Uani 1 2 0 d .
C12 C 0.2842(2) 0.07910(18) 0.05643(19) 0.0335(5) Uani 1 2 0 d .
C13 C 0.3333(3) 0.0365(2) -0.0401(2) 0.0503(7) Uani 1 2 0 d .
C14 C 0.2237(2) 0.1791(2) 0.0442(2) 0.0491(7) Uani 1 2 0 d .
C15 C 0.3865(3) 0.1012(2) 0.1546(2) 0.0518(7) Uani 1 2 0 d .
C21 C -0.07545(19) 0.37110(16) 0.27556(16) 0.0264(5) Uani 1 2 0 d .
C22 C -0.1673(2) 0.44022(17) 0.27502(18) 0.0323(5) Uani 1 2 0 d .
C23 C -0.1955(2) 0.50148(18) 0.20140(19) 0.0367(6) Uani 1 2 0 d .
C24 C -0.1306(2) 0.49312(18) 0.12598(18) 0.0364(6) Uani 1 2 0 d .
C25 C -0.0387(2) 0.42785(18) 0.12205(18) 0.0352(5) Uani 1 2 0 d .
C26 C -0.0118(2) 0.36818(17) 0.19714(17) 0.0305(5) Uani 1 2 0 d .
C27 C 0.0968(2) 0.15998(17) 0.38783(18) 0.0352(6) Uani 1 2 0 d .
C28 C 0.1969(2) 0.23580(18) 0.46308(18) 0.0338(5) Uani 1 2 0 d .
C29 C 0.1339(2) 0.32132(17) 0.52212(17) 0.0325(5) Uani 1 2 0 d .
C30 C 0.2763(2) 0.2810(2) 0.4034(2) 0.0481(7) Uani 1 2 0 d .
C31 C 0.2735(3) 0.1791(2) 0.5407(2) 0.0521(7) Uani 1 2 0 d .
C32 C -0.2383(2) 0.20900(18) 0.37040(18) 0.0342(5) Uani 1 2 0 d .
C33 C -0.3358(2) 0.2474(2) 0.4274(2) 0.0505(7) Uani 1 2 0 d .
C34 C -0.2035(3) 0.10296(19) 0.3905(2) 0.0496(7) Uani 1 2 0 d .
C35 C -0.2849(2) 0.2004(2) 0.2536(2) 0.0446(6) Uani 1 2 0 d .
C37 C -0.2931(4) 0.4966(5) 0.7902(3) 0.1122(17) Uani 1 2 0 d .
C38 C -0.4076(4) 0.5190(4) 0.8097(4) 0.126(2) Uani 1 2 0 d .
C39 C -0.4953(4) 0.4770(5) 0.7108(4) 0.128(2) Uani 1 2 0 d .
C40 C -0.4247(3) 0.4394(5) 0.6361(3) 0.139(2) Uani 1 2 0 d .
B1 B 0.2036(2) -0.07797(19) 0.1166(2) 0.0278(6) Uani 1 2 0 d .
B21 B -0.0377(2) 0.30317(19) 0.36556(19) 0.0269(5) Uani 1 2 0 d .
H2 H 0.43163 -0.09051 0.24785 0.0459 Uiso 1 2 0 calc R
H3 H 0.59011 -0.19834 0.23089 0.0562 Uiso 1 2 0 calc R
H5 H 0.39838 -0.3474 -0.05616 0.0526 Uiso 1 2 0 calc R
H6 H 0.24094 -0.23899 -0.03827 0.0409 Uiso 1 2 0 calc R
H7A H 0.13425 -0.27113 0.1135 0.0403 Uiso 1 2 0 calc R
H7B H -0.00893 -0.26033 0.08499 0.0403 Uiso 1 2 0 calc R
H9A H 0.18506 -0.07253 0.35777 0.0448 Uiso 1 2 0 calc R
H9B H 0.25984 -0.15107 0.2919 0.0448 Uiso 1 2 0 calc R
H10A H -0.1106 -0.17031 0.21836 0.0541 Uiso 1 2 0 calc R
H10B H -0.04339 -0.06311 0.21794 0.0541 Uiso 1 2 0 calc R
H10C H -0.03397 -0.09903 0.32625 0.0541 Uiso 1 2 0 calc R
H13A H 0.26821 0.03001 -0.10378 0.0603 Uiso 1 2 0 calc R
H13B H 0.36395 -0.03195 -0.03606 0.0603 Uiso 1 2 0 calc R
H13C H 0.39912 0.08395 -0.04247 0.0603 Uiso 1 2 0 calc R
H14A H 0.20431 0.21251 0.11056 0.0590 Uiso 1 2 0 calc R
H14B H 0.14904 0.16336 -0.01151 0.0590 Uiso 1 2 0 calc R
H14C H 0.2787 0.226 0.02568 0.0590 Uiso 1 2 0 calc R
H15A H 0.43619 0.04119 0.15536 0.0622 Uiso 1 2 0 calc R
H15B H 0.35275 0.1144 0.2169 0.0622 Uiso 1 2 0 calc R
H15C H 0.43665 0.1624 0.15513 0.0622 Uiso 1 2 0 calc R
H22 H -0.2125 0.44554 0.32723 0.0388 Uiso 1 2 0 calc R
H23 H -0.25828 0.54808 0.20331 0.0440 Uiso 1 2 0 calc R
H25 H 0.00552 0.42344 0.06928 0.0422 Uiso 1 2 0 calc R
H26 H 0.05274 0.32336 0.19528 0.0366 Uiso 1 2 0 calc R
H27A H 0.13396 0.10406 0.34598 0.0422 Uiso 1 2 0 calc R
H27B H 0.05139 0.12761 0.42915 0.0422 Uiso 1 2 0 calc R
H29A H 0.08704 0.29088 0.56376 0.0390 Uiso 1 2 0 calc R
H29B H 0.19566 0.37288 0.57164 0.0390 Uiso 1 2 0 calc R
H30A H 0.33763 0.33138 0.45311 0.0577 Uiso 1 2 0 calc R
H30B H 0.22594 0.31563 0.35256 0.0577 Uiso 1 2 0 calc R
H30C H 0.31628 0.22493 0.36617 0.0577 Uiso 1 2 0 calc R
H31A H 0.22204 0.15175 0.57974 0.0626 Uiso 1 2 0 calc R
H31B H 0.33735 0.22749 0.58989 0.0626 Uiso 1 2 0 calc R
H31C H 0.31035 0.12156 0.50217 0.0626 Uiso 1 2 0 calc R
H33A H -0.35669 0.3165 0.41598 0.0606 Uiso 1 2 0 calc R
H33B H -0.30571 0.25114 0.50283 0.0606 Uiso 1 2 0 calc R
H33C H -0.40794 0.19921 0.40015 0.0606 Uiso 1 2 0 calc R
H34A H -0.16515 0.10971 0.46514 0.0595 Uiso 1 2 0 calc R
H34B H -0.14673 0.07512 0.34813 0.0595 Uiso 1 2 0 calc R
H34C H -0.27633 0.0557 0.37108 0.0595 Uiso 1 2 0 calc R
H35A H -0.21931 0.18183 0.21806 0.0535 Uiso 1 2 0 calc R
H35B H -0.31406 0.26714 0.24088 0.0535 Uiso 1 2 0 calc R
H35C H -0.35149 0.14659 0.22603 0.0535 Uiso 1 2 0 calc R
H37A H -0.25898 0.4423 0.82732 0.1346 Uiso 1 2 0 calc R
H37B H -0.23735 0.55974 0.81752 0.1346 Uiso 1 2 0 calc R
H38A H -0.4131 0.59492 0.83163 0.1508 Uiso 1 2 0 calc R
H38B H -0.42239 0.48588 0.86591 0.1508 Uiso 1 2 0 calc R
H39A H -0.54757 0.41973 0.71822 0.1535 Uiso 1 2 0 calc R
H39B H -0.54705 0.53164 0.68839 0.1535 Uiso 1 2 0 calc R
H40A H -0.4408 0.36332 0.61065 0.1672 Uiso 1 2 0 calc R
H40B H -0.44845 0.47209 0.57501 0.1672 Uiso 1 2 0 calc R
H11A H 0.00806 -0.31913 0.25734 0.0518 Uiso 1 2 0 calc R
H11B H 0.0837 -0.24641 0.36479 0.0518 Uiso 1 2 0 calc R
H11C H 0.1528 -0.30902 0.282 0.0518 Uiso 1 2 0 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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
K K 0.2009 0.2494
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O7 K1 O12 90.73(5) yes 2_555 .
O7 K1 O12 48.93(5) yes 2_555 2_555
O7 K1 O27 128.02(5) yes 2_555 .
O7 K1 B1 112.76(6) yes 2_555 .
O12 K1 O12 99.16(5) yes . 2_555
O12 K1 O27 121.07(4) yes . .
O12 K1 B1 26.44(6) yes . .
O12 K1 O27 139.49(5) yes 2_555 .
O12 K1 B1 102.21(5) yes 2_555 .
O27 K1 B1 111.66(5) yes . .
O29 K21 O29 83.89(5) yes . 2_566
O29 K21 O32 50.06(4) yes . .
O29 K21 O36 164.34(5) yes . .
O29 K21 C11 97.09(6) yes . 2_556
O29 K21 C21 92.57(5) yes . 2_566
O29 K21 O32 116.10(5) yes 2_566 .
O29 K21 O36 109.70(6) yes 2_566 .
O29 K21 C11 153.16(5) yes 2_566 2_556
O29 K21 C21 49.70(5) yes 2_566 2_566
O32 K21 O36 114.99(5) yes . .
O32 K21 C11 83.38(6) yes . 2_556
O32 K21 C21 142.62(6) yes . 2_566
O36 K21 C11 74.44(7) yes . 2_556
O36 K21 C21 102.15(6) yes . 2_566
C11 K21 C21 103.54(6) yes 2_556 2_566
K1 O7 C7 141.00(11) yes 2_555 .
K1 O7 B1 104.64(14) yes 2_555 .
C7 O7 B1 112.35(17) yes . .
C9 O9 B1 113.73(16) yes . .
K1 O12 K1 80.84(4) yes . 2_555
K1 O12 C12 116.56(12) yes . .
K1 O12 B1 98.30(14) yes . .
K1 O12 C12 123.34(13) yes 2_555 .
K1 O12 B1 100.17(11) yes 2_555 .
C12 O12 B1 126.50(17) yes . .
K1 O27 C27 105.95(11) yes . .
K1 O27 B21 136.78(12) yes . .
C27 O27 B21 117.24(16) yes . .
K21 O29 K21 96.11(5) yes . 2_566
K21 O29 C29 99.91(13) yes . .
K21 O29 B21 95.77(13) yes . .
K21 O29 C29 123.27(12) yes 2_566 .
K21 O29 B21 115.89(13) yes 2_566 .
C29 O29 B21 116.05(16) yes . .
K21 O32 C32 128.40(13) yes . .
K21 O32 B21 104.50(11) yes . .
C32 O32 B21 125.53(16) yes . .
K21 O36 C37 126.25(19) yes . .
K21 O36 C40 127.7(2) yes . .
C37 O36 C40 106.1(3) yes . .
C2 C1 C6 115.7(2) yes . .
C2 C1 B1 123.51(19) yes . .
C6 C1 B1 120.74(18) yes . .
C1 C2 C3 122.7(2) yes . .
C2 C3 C4 118.2(2) yes . .
F4 C4 C3 118.4(2) yes . .
F4 C4 C5 119.2(2) yes . .
C3 C4 C5 122.3(3) yes . .
C4 C5 C6 118.1(2) yes . .
C1 C6 C5 122.9(2) yes . .
O7 C7 C8 112.63(17) yes . .
C7 C8 C9 108.9(2) yes . .
C7 C8 C10 111.6(2) yes . .
C7 C8 C11 108.30(19) yes . .
C9 C8 C10 111.00(19) yes . .
C9 C8 C11 108.8(2) yes . .
C10 C8 C11 108.1(2) yes . .
O9 C9 C8 112.90(19) yes . .
K21 C11 C8 174.01(15) yes 2_556 .
O12 C12 C13 108.08(18) yes . .
O12 C12 C14 105.95(19) yes . .
O12 C12 C15 113.9(2) yes . .
C13 C12 C14 109.5(2) yes . .
C13 C12 C15 110.2(2) yes . .
C14 C12 C15 109.10(19) yes . .
K21 C21 C22 88.89(12) yes 2_566 .
K21 C21 C26 88.34(12) yes 2_566 .
K21 C21 B21 89.38(11) yes 2_566 .
C22 C21 C26 115.5(2) yes . .
C22 C21 B21 122.8(2) yes . .
C26 C21 B21 121.5(2) yes . .
C21 C22 C23 122.8(2) yes . .
C22 C23 C24 118.4(2) yes . .
F24 C24 C23 119.1(2) yes . .
F24 C24 C25 118.7(2) yes . .
C23 C24 C25 122.2(2) yes . .
C24 C25 C26 118.3(2) yes . .
C21 C26 C25 122.9(2) yes . .
O27 C27 C28 112.56(18) yes . .
C27 C28 C29 106.41(19) yes . .
C27 C28 C30 111.1(2) yes . .
C27 C28 C31 109.0(2) yes . .
C29 C28 C30 110.6(2) yes . .
C29 C28 C31 109.6(2) yes . .
C30 C28 C31 110.1(2) yes . .
O29 C29 C28 112.07(18) yes . .
O32 C32 C33 105.21(18) yes . .
O32 C32 C34 109.98(18) yes . .
O32 C32 C35 112.8(2) yes . .
C33 C32 C34 109.5(2) yes . .
C33 C32 C35 109.9(2) yes . .
C34 C32 C35 109.3(2) yes . .
O36 C37 C38 110.3(3) yes . .
C37 C38 C39 105.8(4) yes . .
C38 C39 C40 105.5(4) yes . .
O36 C40 C39 110.5(3) yes . .
K1 B1 O7 75.02(11) yes . .
K1 B1 O9 71.79(11) yes . .
K1 B1 O12 55.26(11) yes . .
K1 B1 C1 171.87(18) yes . .
O7 B1 O9 108.0(2) yes . .
O7 B1 O12 101.42(17) yes . .
O7 B1 C1 109.73(17) yes . .
O9 B1 O12 108.31(17) yes . .
O9 B1 C1 111.89(18) yes . .
O12 B1 C1 116.7(2) yes . .
O27 B21 O29 111.66(18) yes . .
O27 B21 O32 114.77(19) yes . .
O27 B21 C21 107.35(18) yes . .
O29 B21 O32 103.66(17) yes . .
O29 B21 C21 105.03(17) yes . .
O32 B21 C21 113.99(19) yes . .
O7 K1 H10B 139.787 no 2_555 .
O12 K1 H10B 94.602 no . .
O12 K1 H10B 90.913 no 2_555 .
O27 K1 H10B 81.870 no . .
B1 K1 H10B 68.387 no . .
C1 C2 H2 118.659 no . .
C3 C2 H2 118.667 no . .
C2 C3 H3 120.874 no . .
C4 C3 H3 120.880 no . .
C4 C5 H5 120.950 no . .
C6 C5 H5 120.942 no . .
C1 C6 H6 118.530 no . .
C5 C6 H6 118.540 no . .
O7 C7 H7A 109.074 no . .
O7 C7 H7B 109.068 no . .
C8 C7 H7A 109.065 no . .
C8 C7 H7B 109.066 no . .
H7A C7 H7B 107.826 no . .
O9 C9 H9A 108.999 no . .
O9 C9 H9B 109.005 no . .
C8 C9 H9A 109.007 no . .
C8 C9 H9B 109.010 no . .
H9A C9 H9B 107.796 no . .
C8 C10 H10A 109.473 no . .
C8 C10 H10B 109.468 no . .
C8 C10 H10C 109.476 no . .
H10A C10 H10B 109.467 no . .
H10A C10 H10C 109.481 no . .
H10B C10 H10C 109.464 no . .
K21 C11 H11A 76.122 no 2_556 .
K21 C11 H11B 65.902 no 2_556 .
K21 C11 H11C 69.732 no 2_556 .
C8 C11 H11A 109.472 no . .
C8 C11 H11B 109.471 no . .
C8 C11 H11C 109.473 no . .
H11A C11 H11B 109.476 no . .
H11A C11 H11C 109.462 no . .
H11B C11 H11C 109.474 no . .
C12 C13 H13A 109.472 no . .
C12 C13 H13B 109.472 no . .
C12 C13 H13C 109.472 no . .
H13A C13 H13B 109.468 no . .
H13A C13 H13C 109.473 no . .
H13B C13 H13C 109.470 no . .
C12 C14 H14A 109.480 no . .
C12 C14 H14B 109.472 no . .
C12 C14 H14C 109.473 no . .
H14A C14 H14B 109.473 no . .
H14A C14 H14C 109.466 no . .
H14B C14 H14C 109.463 no . .
C12 C15 H15A 109.477 no . .
C12 C15 H15B 109.477 no . .
C12 C15 H15C 109.469 no . .
H15A C15 H15B 109.473 no . .
H15A C15 H15C 109.470 no . .
H15B C15 H15C 109.461 no . .
C21 C22 H22 118.612 no . .
C23 C22 H22 118.621 no . .
C22 C23 H23 120.800 no . .
C24 C23 H23 120.803 no . .
C24 C25 H25 120.865 no . .
C26 C25 H25 120.874 no . .
C21 C26 H26 118.548 no . .
C25 C26 H26 118.554 no . .
O27 C27 H27A 109.083 no . .
O27 C27 H27B 109.084 no . .
C28 C27 H27A 109.086 no . .
C28 C27 H27B 109.090 no . .
H27A C27 H27B 107.830 no . .
O29 C29 H29A 109.199 no . .
O29 C29 H29B 109.197 no . .
C28 C29 H29A 109.197 no . .
C28 C29 H29B 109.196 no . .
H29A C29 H29B 107.892 no . .
C28 C30 H30A 109.471 no . .
C28 C30 H30B 109.469 no . .
C28 C30 H30C 109.469 no . .
H30A C30 H30B 109.471 no . .
H30A C30 H30C 109.477 no . .
H30B C30 H30C 109.471 no . .
C28 C31 H31A 109.470 no . .
C28 C31 H31B 109.471 no . .
C28 C31 H31C 109.475 no . .
H31A C31 H31B 109.466 no . .
H31A C31 H31C 109.472 no . .
H31B C31 H31C 109.474 no . .
C32 C33 H33A 109.470 no . .
C32 C33 H33B 109.471 no . .
C32 C33 H33C 109.465 no . .
H33A C33 H33B 109.468 no . .
H33A C33 H33C 109.477 no . .
H33B C33 H33C 109.477 no . .
C32 C34 H34A 109.476 no . .
C32 C34 H34B 109.473 no . .
C32 C34 H34C 109.471 no . .
H34A C34 H34B 109.471 no . .
H34A C34 H34C 109.463 no . .
H34B C34 H34C 109.475 no . .
C32 C35 H35A 109.474 no . .
C32 C35 H35B 109.468 no . .
C32 C35 H35C 109.468 no . .
H35A C35 H35B 109.475 no . .
H35A C35 H35C 109.472 no . .
H35B C35 H35C 109.470 no . .
O36 C37 H37A 109.601 no . .
O36 C37 H37B 109.591 no . .
C38 C37 H37A 109.592 no . .
C38 C37 H37B 109.590 no . .
H37A C37 H37B 108.123 no . .
C37 C38 H38A 110.581 no . .
C37 C38 H38B 110.590 no . .
C39 C38 H38A 110.576 no . .
C39 C38 H38B 110.582 no . .
H38A C38 H38B 108.727 no . .
C38 C39 H39A 110.632 no . .
C38 C39 H39B 110.637 no . .
C40 C39 H39A 110.629 no . .
C40 C39 H39B 110.634 no . .
H39A C39 H39B 108.761 no . .
O36 C40 H40A 109.542 no . .
O36 C40 H40B 109.534 no . .
C39 C40 H40A 109.552 no . .
C39 C40 H40B 109.541 no . .
H40A C40 H40B 108.094 no . .
K1 H10B C10 166.785 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
K1 O7 2.7136(17) yes 2_555
K1 O12 2.7141(17) yes .
K1 O12 2.8369(14) yes 2_555
K1 O27 2.7436(15) yes .
K1 B1 3.268(3) yes .
K21 O29 2.8655(17) yes .
K21 O29 2.6341(16) yes 2_566
K21 O32 2.6756(14) yes .
K21 O36 2.808(2) yes .
K21 C11 3.134(3) yes 2_556
K21 C21 3.1806(19) yes 2_566
F4 C4 1.371(3) yes .
F24 C24 1.364(3) yes .
O7 C7 1.417(3) yes .
O7 B1 1.503(3) yes .
O9 C9 1.421(3) yes .
O9 B1 1.478(3) yes .
O12 C12 1.445(3) yes .
O12 B1 1.471(3) yes .
O27 C27 1.424(3) yes .
O27 B21 1.471(3) yes .
O29 C29 1.420(3) yes .
O29 B21 1.507(2) yes .
O32 C32 1.443(3) yes .
O32 B21 1.484(3) yes .
O36 C37 1.411(4) yes .
O36 C40 1.378(4) yes .
C1 C2 1.393(3) yes .
C1 C6 1.396(3) yes .
C1 B1 1.645(3) yes .
C2 C3 1.390(4) yes .
C3 C4 1.367(4) yes .
C4 C5 1.363(4) yes .
C5 C6 1.388(4) yes .
C7 C8 1.531(3) yes .
C8 C9 1.523(3) yes .
C8 C10 1.527(4) yes .
C8 C11 1.534(4) yes .
C12 C13 1.527(4) yes .
C12 C14 1.519(4) yes .
C12 C15 1.515(3) yes .
C21 C22 1.396(3) yes .
C21 C26 1.400(3) yes .
C21 B21 1.634(4) yes .
C22 C23 1.388(4) yes .
C23 C24 1.369(4) yes .
C24 C25 1.366(4) yes .
C25 C26 1.387(4) yes .
C27 C28 1.527(3) yes .
C28 C29 1.523(3) yes .
C28 C30 1.525(4) yes .
C28 C31 1.527(4) yes .
C32 C33 1.520(4) yes .
C32 C34 1.521(4) yes .
C32 C35 1.512(3) yes .
C37 C38 1.409(7) yes .
C38 C39 1.458(6) yes .
C39 C40 1.436(7) yes .
K1 H10B 2.681 no .
C2 H2 0.950 no .
C3 H3 0.950 no .
C5 H5 0.950 no .
C6 H6 0.950 no .
C7 H7A 0.990 no .
C7 H7B 0.990 no .
C9 H9A 0.990 no .
C9 H9B 0.990 no .
C10 H10A 0.980 no .
C10 H10B 0.980 no .
C10 H10C 0.980 no .
C11 H11A 0.980 no .
C11 H11B 0.980 no .
C11 H11C 0.980 no .
C13 H13A 0.980 no .
C13 H13B 0.980 no .
C13 H13C 0.980 no .
C14 H14A 0.980 no .
C14 H14B 0.980 no .
C14 H14C 0.980 no .
C15 H15A 0.980 no .
C15 H15B 0.980 no .
C15 H15C 0.980 no .
C22 H22 0.950 no .
C23 H23 0.950 no .
C25 H25 0.950 no .
C26 H26 0.950 no .
C27 H27A 0.990 no .
C27 H27B 0.990 no .
C29 H29A 0.990 no .
C29 H29B 0.990 no .
C30 H30A 0.980 no .
C30 H30B 0.980 no .
C30 H30C 0.980 no .
C31 H31A 0.980 no .
C31 H31B 0.980 no .
C31 H31C 0.980 no .
C33 H33A 0.980 no .
C33 H33B 0.980 no .
C33 H33C 0.980 no .
C34 H34A 0.980 no .
C34 H34B 0.980 no .
C34 H34C 0.980 no .
C35 H35A 0.980 no .
C35 H35B 0.980 no .
C35 H35C 0.980 no .
C37 H37A 0.990 no .
C37 H37B 0.990 no .
C38 H38A 0.990 no .
C38 H38B 0.990 no .
C39 H39A 0.990 no .
C39 H39B 0.990 no .
C40 H40A 0.990 no .
C40 H40B 0.990 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
K1 C14 3.317(3) no .
K21 C33 3.565(3) no .
F4 F24 3.152(3) no 1_645
F4 C23 3.472(3) no 1_645
F24 C37 3.419(4) no 1_554
O7 C6 2.982(3) no .
O7 C9 2.834(3) no .
O7 C10 3.085(4) no .
O7 C14 3.483(3) no 2_555
O9 C2 3.009(3) no .
O9 C7 2.824(2) no .
O9 C10 3.094(3) no .
O9 C12 3.259(3) no .
O9 C15 3.154(4) no .
O9 C27 3.402(3) no .
O12 C6 3.418(3) no .
O27 C26 2.894(3) no .
O27 C29 2.834(2) no .
O27 C30 2.993(3) no .
O27 C32 3.111(3) no .
O27 C34 3.258(4) no .
O27 C35 3.311(3) no .
O29 C22 3.327(3) no .
O29 C26 3.326(3) no .
O29 C27 2.836(3) no .
O29 C30 2.959(3) no .
O32 C22 3.051(3) no .
O32 C27 3.192(3) no .
O32 C29 3.062(3) no .
C1 C4 2.789(4) no .
C1 C7 3.015(4) no .
C1 C9 3.059(4) no .
C1 C12 3.251(3) no .
C1 C13 3.487(4) no .
C1 C15 3.298(4) no .
C2 C5 2.755(3) no .
C2 C9 3.257(4) no .
C2 C15 3.345(4) no .
C3 C6 2.749(3) no .
C6 C7 3.337(4) no .
C8 B1 2.906(4) no .
C13 B1 3.399(4) no .
C15 B1 3.008(4) no .
C21 C24 2.795(3) no .
C21 C32 3.425(4) no .
C21 C35 3.175(4) no .
C22 C25 2.757(4) no .
C22 C35 3.348(4) no .
C23 C26 2.752(3) no .
C27 C34 3.496(4) no .
C28 B21 2.928(3) no .
C30 B21 3.514(4) no .
C34 B21 3.342(4) no .
C35 B21 3.015(3) no .
K1 H6 3.4636 no 2_555
K1 H13A 3.2782 no 2_555
K1 H14A 2.9310 no .
K1 H14B 3.0617 no .
K1 H14B 3.5370 no 2_555
K1 H26 3.0675 no .
K1 H27A 3.0370 no .
K1 H35A 3.1501 no .
K21 H22 3.3186 no .
K21 H29A 3.0741 no .
K21 H29B 3.4680 no 2_566
K21 H30B 3.4527 no 2_566
K21 H33A 3.3164 no .
K21 H33B 3.1954 no .
F4 H3 2.5374 no .
F4 H5 2.5495 no .
F4 H13C 3.5850 no 2_655
F4 H14C 2.8453 no 2_655
F4 H23 2.6930 no 1_645
F4 H38A 3.1907 no 1_644
F4 H38B 3.1689 no 1_644
F4 H38B 3.0312 no 2_556
F4 H39A 3.2583 no 2_556
F24 H7B 2.8712 no 1_565
F24 H14C 3.5065 no 2_565
F24 H23 2.5466 no .
F24 H25 2.5379 no .
F24 H25 2.6941 no 2_565
F24 H37A 3.0132 no 1_554
F24 H37B 3.0964 no 1_554
F24 H38B 3.4146 no 1_554
F24 H11A 3.0845 no 1_565
O7 H6 2.6718 no .
O7 H9B 3.2283 no .
O7 H10A 3.4138 no .
O7 H10B 2.8081 no .
O7 H14A 3.5814 no 2_555
O7 H14B 2.6037 no 2_555
O9 H2 2.6766 no .
O9 H7A 3.1920 no .
O9 H10B 2.8048 no .
O9 H10C 3.4476 no .
O9 H15A 3.2181 no .
O9 H15B 2.6082 no .
O9 H27A 2.4164 no .
O9 H30C 3.5786 no .
O12 H6 3.3370 no .
O12 H13A 2.6127 no .
O12 H13B 2.5918 no .
O12 H13C 3.2522 no .
O12 H14A 2.6576 no .
O12 H14B 2.4618 no .
O12 H14C 3.2113 no .
O12 H15A 2.7916 no .
O12 H15B 2.6096 no .
O12 H15C 3.2956 no .
O27 H26 2.5575 no .
O27 H29A 3.1453 no .
O27 H30B 2.6626 no .
O27 H30C 3.3355 no .
O27 H34A 3.5517 no .
O27 H34B 2.6814 no .
O27 H35A 2.6732 no .
O29 H22 3.3804 no .
O29 H22 3.4849 no 2_566
O29 H26 3.3716 no .
O29 H27B 3.1760 no .
O29 H30A 3.2687 no .
O29 H30B 2.6416 no .
O32 H22 2.7125 no .
O32 H27B 2.9941 no .
O32 H29A 2.8277 no .
O32 H33A 2.5436 no .
O32 H33B 2.5379 no .
O32 H33C 3.2115 no .
O32 H34A 2.5574 no .
O32 H34B 2.7080 no .
O32 H34C 3.2607 no .
O32 H35A 2.6579 no .
O32 H35B 2.6894 no .
O32 H35C 3.2910 no .
O32 H11B 3.0045 no 2_556
O36 H30A 3.5519 no 2_566
O36 H30B 3.2039 no 2_566
O36 H33A 3.5773 no .
O36 H33B 3.2594 no .
O36 H38A 2.9031 no .
O36 H38B 3.0452 no .
O36 H39A 2.9982 no .
O36 H39B 2.9514 no .
O36 H11C 2.7121 no 2_556
C1 H3 3.2963 no .
C1 H5 3.2998 no .
C1 H7A 2.6406 no .
C1 H9B 2.7180 no .
C1 H13B 2.8378 no .
C1 H15A 2.7300 no .
C1 H15B 3.4809 no .
C2 H6 3.2223 no .
C2 H7A 3.5168 no .
C2 H9B 2.6118 no .
C2 H13B 3.5054 no .
C2 H13C 3.2607 no 2_655
C2 H15A 2.5429 no .
C2 H15B 3.4555 no .
C3 H5 3.2483 no .
C3 H13C 2.9382 no 2_655
C3 H15A 3.4619 no .
C3 H31B 3.2581 no 2_656
C3 H39A 3.3952 no 2_556
C4 H2 3.2197 no .
C4 H6 3.2126 no .
C4 H13C 3.0256 no 2_655
C4 H14C 3.2945 no 2_655
C4 H38B 3.0874 no 2_556
C4 H39A 3.4480 no 2_556
C5 H3 3.2474 no .
C5 H13C 3.4209 no 2_655
C5 H35B 3.3283 no 2_555
C5 H38A 3.5635 no 1_644
C5 H38B 3.3207 no 2_556
C6 H2 3.2234 no .
C6 H7A 2.7410 no .
C6 H13B 2.9316 no .
C6 H35A 3.2812 no 2_555
C6 H35B 3.3920 no 2_555
C7 H6 3.1599 no .
C7 H9A 3.3370 no .
C7 H9B 2.7574 no .
C7 H10A 2.7091 no .
C7 H10B 2.7346 no .
C7 H10C 3.3693 no .
C7 H14B 2.7880 no 2_555
C7 H25 3.2147 no 2_555
C7 H11A 2.6687 no .
C7 H11B 3.3366 no .
C7 H11C 2.6623 no .
C8 H14B 3.5131 no 2_555
C9 H2 2.9371 no .
C9 H7A 2.7469 no .
C9 H7B 3.3375 no .
C9 H10A 3.3553 no .
C9 H10B 2.7051 no .
C9 H10C 2.7051 no .
C9 H27A 2.8689 no .
C9 H34A 3.4093 no 2_556
C9 H11A 3.3351 no .
C9 H11B 2.6795 no .
C9 H11C 2.6600 no .
C10 H7A 3.3645 no .
C10 H7B 2.6470 no .
C10 H9A 2.6144 no .
C10 H9B 3.3481 no .
C10 H13A 3.3111 no 2_555
C10 H14B 3.0936 no 2_555
C10 H27A 3.3957 no .
C10 H31A 3.4852 no 2_556
C10 H34B 3.0713 no .
C10 H11A 2.6646 no .
C10 H11B 2.6543 no .
C10 H11C 3.3309 no .
C11 H7A 2.5759 no .
C11 H7B 2.7373 no .
C11 H9A 2.7529 no .
C11 H9B 2.5647 no .
C11 H10A 2.6635 no .
C11 H10B 3.3323 no .
C11 H10C 2.6520 no .
C11 H29A 3.0698 no 2_556
C11 H33B 3.2791 no 2_556
C11 H34A 3.4372 no 2_556
C11 H37A 3.4283 no 2_556
C13 H13B 3.3639 no 2_655
C13 H13C 3.5126 no 2_655
C13 H14A 3.3313 no .
C13 H14B 2.7447 no .
C13 H14C 2.6048 no .
C13 H15A 2.5991 no .
C13 H15A 3.4006 no 2_655
C13 H15B 3.3338 no .
C13 H15C 2.7736 no .
C13 H35A 3.3544 no 2_555
C13 H35C 3.1303 no 2_555
C14 H7B 3.0040 no 2_555
C14 H10A 3.4337 no 2_555
C14 H13A 2.6274 no .
C14 H13B 3.3325 no .
C14 H13C 2.7237 no .
C14 H15A 3.3138 no .
C14 H15B 2.7468 no .
C14 H15C 2.5734 no .
C14 H26 3.4321 no .
C14 H37B 3.5356 no 2_566
C14 H38A 3.5201 no 2_566
C15 H2 3.0494 no .
C15 H13A 3.3371 no .
C15 H13B 2.7344 no .
C15 H13B 3.5962 no 2_655
C15 H13C 2.6389 no .
C15 H14A 2.5854 no .
C15 H14B 3.3151 no .
C15 H14C 2.7351 no .
C15 H30C 3.2338 no .
C15 H33C 3.5437 no 1_655
C15 H35C 2.9244 no 1_655
C21 H6 3.3942 no 2_555
C21 H23 3.2982 no .
C21 H25 3.3031 no .
C21 H30B 3.4798 no .
C21 H35A 2.8298 no .
C21 H35B 2.9169 no .
C22 H5 3.4449 no 2_555
C22 H26 3.2276 no .
C22 H29B 2.9325 no 2_566
C22 H35A 3.3472 no .
C22 H35B 2.7046 no .
C22 H39B 3.4069 no 2_466
C23 H5 3.0643 no 2_555
C23 H25 3.2504 no .
C23 H29B 3.1422 no 2_566
C23 H35B 3.5442 no .
C23 H39A 3.4390 no 2_466
C23 H11A 3.1351 no 1_565
C24 H5 3.4087 no 2_555
C24 H6 3.4283 no 2_555
C24 H22 3.2210 no .
C24 H25 3.5982 no 2_565
C24 H26 3.2162 no .
C24 H11A 2.9167 no 1_565
C25 H6 3.1999 no 2_555
C25 H7A 3.3218 no 2_555
C25 H7B 3.3187 no 2_555
C25 H23 3.2496 no .
C25 H37B 3.0495 no 2_566
C25 H11A 3.4177 no 1_565
C26 H6 3.1677 no 2_555
C26 H14A 3.4702 no .
C26 H22 3.2286 no .
C26 H30B 3.1940 no .
C26 H35A 3.4823 no .
C26 H37B 3.0370 no 2_566
C27 H9A 3.2149 no .
C27 H10B 3.4318 no .
C27 H10C 3.5619 no .
C27 H29A 2.6386 no .
C27 H29B 3.3096 no .
C27 H30A 3.3580 no .
C27 H30B 2.6908 no .
C27 H30C 2.7241 no .
C27 H31A 2.6632 no .
C27 H31B 3.3354 no .
C27 H31C 2.6747 no .
C27 H34A 3.4683 no .
C27 H34B 2.8623 no .
C29 H22 3.2899 no 2_566
C29 H27A 3.3080 no .
C29 H27B 2.6504 no .
C29 H30A 2.6949 no .
C29 H30B 2.6981 no .
C29 H30C 3.3499 no .
C29 H31A 2.6541 no .
C29 H31B 2.7019 no .
C29 H31C 3.3382 no .
C29 H11B 3.4159 no 2_556
C30 H15B 3.2505 no .
C30 H26 3.4633 no .
C30 H27A 2.6889 no .
C30 H27B 3.3625 no .
C30 H29A 3.3564 no .
C30 H29B 2.6863 no .
C30 H31A 3.3469 no .
C30 H31B 2.6799 no .
C30 H31C 2.6993 no .
C31 H3 3.0531 no 2_656
C31 H27A 2.6968 no .
C31 H27B 2.6206 no .
C31 H29A 2.6387 no .
C31 H29B 2.6987 no .
C31 H30A 2.7001 no .
C31 H30B 3.3472 no .
C31 H30C 2.6783 no .
C31 H34C 3.5393 no 2_556
C32 H22 3.3134 no .
C32 H27B 3.4475 no .
C32 H11B 3.5069 no 2_556
C33 H22 3.5838 no .
C33 H34A 2.7123 no .
C33 H34B 3.3289 no .
C33 H34C 2.6275 no .
C33 H35A 3.3283 no .
C33 H35B 2.6320 no .
C33 H35C 2.7093 no .
C33 H40A 3.0988 no .
C33 H11B 3.5109 no 2_556
C34 H9A 3.4390 no 2_556
C34 H10C 3.3911 no .
C34 H27B 2.8264 no .
C34 H31A 3.4768 no 2_556
C34 H33A 3.3309 no .
C34 H33B 2.6579 no .
C34 H33C 2.6798 no .
C34 H35A 2.6975 no .
C34 H35B 3.3226 no .
C34 H35C 2.6224 no .
C34 H11B 3.3850 no 2_556
C35 H6 3.1776 no 2_555
C35 H13A 3.3060 no 2_555
C35 H13B 3.2027 no 2_555
C35 H15A 3.5975 no 1_455
C35 H15C 3.1270 no 1_455
C35 H22 3.2141 no .
C35 H33A 2.6820 no .
C35 H33B 3.3285 no .
C35 H33C 2.6615 no .
C35 H34A 3.3201 no .
C35 H34B 2.6167 no .
C35 H34C 2.7081 no .
C37 H25 3.4047 no 2_566
C37 H26 3.5399 no 2_566
C37 H39A 2.9258 no .
C37 H39B 2.9852 no .
C37 H40A 2.8264 no .
C37 H40B 2.9658 no .
C37 H11C 3.0685 no 2_556
C38 H5 3.4336 no 1_466
C38 H40A 2.9475 no .
C38 H40B 2.9982 no .
C39 H22 3.4472 no 2_466
C39 H23 3.3005 no 2_466
C39 H37A 2.8765 no .
C39 H37B 3.0278 no .
C40 H30A 3.2762 no 1_455
C40 H33A 3.3150 no .
C40 H33B 3.2437 no .
C40 H37A 2.8028 no .
C40 H37B 2.9788 no .
C40 H38A 2.9430 no .
C40 H38B 3.0032 no .
C40 H40B 3.3187 no 2_466
B1 H2 2.8085 no .
B1 H6 2.7519 no .
B1 H7A 2.6470 no .
B1 H7B 3.2787 no .
B1 H9A 3.2712 no .
B1 H9B 2.6716 no .
B1 H13B 3.1739 no .
B1 H15A 2.9409 no .
B1 H15B 2.9204 no .
B21 H22 2.7901 no .
B21 H26 2.7666 no .
B21 H27A 3.2971 no .
B21 H27B 2.7607 no .
B21 H29A 2.7477 no .
B21 H29B 3.3190 no .
B21 H30B 3.0463 no .
B21 H34A 3.5515 no .
B21 H34B 3.1808 no .
B21 H35A 2.7273 no .
B21 H35B 3.1790 no .
H2 H3 2.3336 no .
H2 H9A 3.4414 no .
H2 H9B 2.3418 no .
H2 H15A 2.3436 no .
H2 H15B 2.9426 no .
H3 H10A 3.4634 no 1_655
H3 H13C 3.2256 no 2_655
H3 H31A 2.8635 no 2_656
H3 H31B 2.4662 no 2_656
H3 H31C 3.4181 no 2_656
H3 H39A 3.1916 no 2_556
H5 H6 2.3305 no .
H5 H23 3.1121 no 2_555
H5 H35B 2.8651 no 2_555
H5 H38A 2.9105 no 1_644
H5 H38B 3.1961 no 1_644
H5 H38B 3.4008 no 2_556
H6 H7A 2.6948 no .
H6 H13B 3.0437 no .
H6 H25 3.5779 no 2_555
H6 H26 3.5363 no 2_555
H6 H35A 2.6322 no 2_555
H6 H35B 2.9685 no 2_555
H6 H35C 3.4768 no 2_555
H7A H9B 2.6535 no .
H7A H10A 3.5495 no .
H7A H25 2.9357 no 2_555
H7A H37A 2.8409 no 2_556
H7A H11A 2.8154 no .
H7A H11B 3.4923 no .
H7A H11C 2.3768 no .
H7B H10A 2.4555 no .
H7B H10B 2.9150 no .
H7B H10C 3.5496 no .
H7B H14A 3.2037 no 2_555
H7B H14B 2.2389 no 2_555
H7B H14C 3.1699 no 2_555
H7B H25 2.6595 no 2_555
H7B H26 3.5850 no 2_555
H7B H11A 2.5541 no .
H7B H11C 3.0467 no .
H9A H10A 3.5272 no .
H9A H10B 2.8545 no .
H9A H10C 2.4358 no .
H9A H27A 2.4382 no .
H9A H27B 3.1487 no .
H9A H31C 2.9805 no .
H9A H33B 3.4197 no 2_556
H9A H34A 2.5791 no 2_556
H9A H34C 3.4995 no 2_556
H9A H11B 2.5827 no .
H9A H11C 3.0612 no .
H9B H10C 3.5320 no .
H9B H33B 3.2354 no 2_556
H9B H34A 3.5947 no 2_556
H9B H11A 3.4803 no .
H9B H11B 2.8088 no .
H9B H11C 2.3629 no .
H10A H13A 3.0040 no 2_555
H10A H14B 2.7259 no 2_555
H10A H14C 3.3117 no 2_555
H10A H29A 3.5680 no 2_556
H10A H31A 3.2060 no 2_556
H10A H34B 3.4171 no .
H10A H11A 2.4765 no .
H10A H11B 2.9397 no .
H10A H11C 3.5616 no .
H10B H13A 2.7539 no 2_555
H10B H14B 2.7811 no 2_555
H10B H27A 2.9283 no .
H10B H27B 3.3215 no .
H10B H34B 2.7218 no .
H10B H11A 3.5640 no .
H10B H11B 3.5508 no .
H10C H27A 3.1981 no .
H10C H27B 3.0595 no .
H10C H27B 3.4252 no 2_556
H10C H29A 3.2986 no 2_556
H10C H31A 2.8639 no 2_556
H10C H34A 3.5359 no .
H10C H34A 3.1985 no 2_556
H10C H34B 2.6424 no .
H10C H34C 3.5384 no .
H10C H11A 2.9378 no .
H10C H11B 2.4532 no .
H10C H11C 3.5481 no .
H13A H14A 3.5589 no .
H13A H14B 2.5255 no .
H13A H14C 2.7787 no .
H13A H15A 3.5297 no .
H13A H34B 3.2421 no 2_555
H13A H34C 3.5437 no 2_555
H13A H35A 2.8697 no 2_555
H13A H35C 2.8592 no 2_555
H13B H13B 3.0708 no 2_655
H13B H13C 2.8090 no 2_655
H13B H14B 3.5928 no .
H13B H14C 3.5337 no .
H13B H15A 2.4805 no .
H13B H15A 3.0528 no 2_655
H13B H15B 3.5607 no .
H13B H15C 3.1667 no .
H13B H15C 3.3549 no 2_655
H13B H35A 2.9333 no 2_555
H13B H35C 2.6445 no 2_555
H13C H13C 3.3872 no 2_655
H13C H14A 3.5644 no .
H13C H14B 3.1294 no .
H13C H14C 2.4790 no .
H13C H15A 2.7646 no .
H13C H15A 2.9751 no 2_655
H13C H15B 3.5731 no .
H13C H15C 2.5646 no .
H13C H35C 3.4340 no 2_555
H14A H15A 3.5262 no .
H14A H15B 2.5079 no .
H14A H15C 2.6950 no .
H14A H26 2.5815 no .
H14A H30B 3.1921 no .
H14A H30C 3.3366 no .
H14A H37B 2.9476 no 2_566
H14A H38A 3.2948 no 2_566
H14B H15B 3.5736 no .
H14B H15C 3.5135 no .
H14B H26 3.5102 no .
H14C H15A 3.5571 no .
H14C H15B 3.1740 no .
H14C H15C 2.4828 no .
H14C H37B 3.2586 no 2_566
H14C H38A 2.8697 no 2_566
H15A H33C 3.5496 no 1_655
H15A H35C 2.6389 no 1_655
H15B H27A 3.3548 no .
H15B H30B 3.4218 no .
H15B H30C 2.3381 no .
H15B H33C 3.2219 no 1_655
H15B H35C 3.3543 no 1_655
H15C H30C 3.3714 no .
H15C H33C 3.2832 no 1_655
H15C H35B 2.9991 no 1_655
H15C H35C 2.4076 no 1_655
H15C H38A 3.1888 no 2_566
H22 H23 2.3296 no .
H22 H29B 2.4733 no 2_566
H22 H33A 2.9442 no .
H22 H35A 3.4723 no .
H22 H35B 2.5262 no .
H22 H39A 3.2867 no 2_466
H22 H39B 2.7193 no 2_466
H23 H29A 3.5149 no 2_566
H23 H29B 2.8906 no 2_566
H23 H38B 3.5325 no 2_466
H23 H39A 2.6566 no 2_466
H23 H39B 3.1871 no 2_466
H23 H11A 3.3285 no 1_565
H25 H25 3.0040 no 2_565
H25 H26 2.3291 no .
H25 H37A 3.2185 no 2_566
H25 H37B 2.7031 no 2_566
H26 H30B 2.5539 no .
H26 H37B 2.6459 no 2_566
H27A H29A 3.5490 no .
H27A H30A 3.5910 no .
H27A H30B 2.9447 no .
H27A H30C 2.5267 no .
H27A H31A 2.9868 no .
H27A H31B 3.5876 no .
H27A H31C 2.5128 no .
H27A H34B 3.2160 no .
H27B H29A 2.4626 no .
H27B H29B 3.5539 no .
H27B H30C 3.5976 no .
H27B H31A 2.4196 no .
H27B H31B 3.5247 no .
H27B H31C 2.8898 no .
H27B H34A 2.6313 no .
H27B H34B 2.2916 no .
H27B H11B 3.5528 no 2_556
H29A H30A 3.5810 no .
H29A H31A 2.4221 no .
H29A H31B 2.9417 no .
H29A H31C 3.5299 no .
H29A H34A 3.5254 no .
H29A H11A 2.8058 no 2_556
H29A H11B 2.4666 no 2_556
H29B H30A 2.5016 no .
H29B H30B 2.9729 no .
H29B H30C 3.5790 no .
H29B H31A 2.9601 no .
H29B H31B 2.5376 no .
H29B H31C 3.5979 no .
H29B H39A 3.0940 no 1_655
H29B H39B 3.4275 no 1_655
H30A H31A 3.5849 no .
H30A H31B 2.5094 no .
H30A H31C 3.0054 no .
H30A H33C 3.5315 no 1_655
H30A H39A 3.4302 no 1_655
H30A H40A 2.8527 no 1_655
H30A H40B 2.9680 no 1_655
H30A H40B 2.9992 no 2_566
H30B H31B 3.5802 no .
H30B H31C 3.5841 no .
H30B H37B 3.1016 no 2_566
H30B H40B 3.5672 no 2_566
H30C H31A 3.5781 no .
H30C H31B 2.9441 no .
H30C H31C 2.5069 no .
H30C H33C 3.0973 no 1_655
H31A H34A 3.4021 no 2_556
H31A H34B 3.4868 no 2_556
H31A H34C 2.9885 no 2_556
H31B H39A 2.8542 no 1_655
H31B H40A 2.9993 no 1_655
H31C H34C 3.2331 no 2_556
H33A H34A 3.5901 no .
H33A H34C 3.5372 no .
H33A H35A 3.5520 no .
H33A H35B 2.4590 no .
H33A H35C 3.0294 no .
H33A H39B 2.7765 no 2_466
H33A H40A 2.9285 no .
H33A H40B 3.0131 no .
H33A H40B 3.5860 no 2_466
H33B H34A 2.5196 no .
H33B H34B 3.5726 no .
H33B H34C 2.8736 no .
H33B H35B 3.5392 no .
H33B H35C 3.5868 no .
H33B H40A 2.6106 no .
H33B H40B 3.4256 no .
H33B H11B 2.7423 no 2_556
H33B H11C 2.9419 no 2_556
H33C H34A 3.0323 no .
H33C H34B 3.5480 no .
H33C H34C 2.4521 no .
H33C H35A 3.5741 no .
H33C H35B 2.8837 no .
H33C H35C 2.5200 no .
H33C H40A 3.2735 no .
H34A H35A 3.5564 no .
H34A H35C 3.5441 no .
H34A H11B 2.5612 no 2_556
H34B H35A 2.4712 no .
H34B H35B 3.5384 no .
H34B H35C 2.8196 no .
H34C H35A 3.0672 no .
H34C H35B 3.5710 no .
H34C H35C 2.4887 no .
H35B H39B 3.1916 no 2_466
H37A H38A 2.6881 no .
H37A H38B 2.0961 no .
H37A H39A 3.2531 no .
H37A H40A 3.1148 no .
H37A H11A 3.5917 no 2_556
H37A H11C 2.5456 no 2_556
H37B H38A 2.0989 no .
H37B H38B 2.5747 no .
H37B H39B 3.5257 no .
H37B H40B 3.5244 no .
H37B H11C 3.5312 no 2_556
H38A H39A 2.7113 no .
H38A H39B 2.1564 no .
H38A H40B 3.4073 no .
H38B H39A 2.1565 no .
H38B H39B 2.6669 no .
H38B H40A 3.4186 no .
H39A H40A 2.1162 no .
H39A H40B 2.6370 no .
H39B H40A 2.6749 no .
H39B H40B 2.1172 no .
H39B H40B 3.5069 no 2_466
H40A H11C 3.4124 no 2_556
H40B H40B 2.3502 no 2_466
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O7 K1 O12 K1 -48.43(4) no 2_555 . 2_555
O7 K1 O12 C12 74.38(9) no 2_555 . .
O7 K1 O12 B1 -147.47(6) no 2_555 . .
O12 K1 O7 C7 -83.24(14) no . 2_555 2_555
O12 K1 O7 B1 115.42(7) no . 2_555 2_555
O7 K1 O12 K1 82.92(6) no 2_555 2_555 2_555
O7 K1 O12 C12 -161.23(12) no 2_555 2_555 2_555
O7 K1 O12 B1 -13.95(6) no 2_555 2_555 2_555
O12 K1 O7 C7 175.22(17) no 2_555 2_555 2_555
O12 K1 O7 B1 13.89(6) no 2_555 2_555 2_555
O7 K1 O27 C27 -160.48(7) no 2_555 . .
O7 K1 O27 B21 21.69(16) no 2_555 . .
O27 K1 O7 C7 48.45(17) no . 2_555 2_555
O27 K1 O7 B1 -112.89(7) no . 2_555 2_555
O7 K1 B1 O7 -80.12(11) no 2_555 . .
O7 K1 B1 O9 164.76(8) no 2_555 . .
O7 K1 B1 O12 35.66(10) no 2_555 . .
B1 K1 O7 C7 -98.29(15) no . 2_555 2_555
B1 K1 O7 B1 100.38(8) no . 2_555 2_555
O12 K1 O12 K1 0.00(5) no . 2_555 2_555
O12 K1 O12 C12 115.85(10) no . 2_555 2_555
O12 K1 O12 B1 -96.87(8) no . 2_555 2_555
O12 K1 O12 K1 0.00(5) no 2_555 . 2_555
O12 K1 O12 C12 122.81(9) no 2_555 . .
O12 K1 O12 B1 -99.04(7) no 2_555 . .
O12 K1 O27 C27 -41.14(10) no . . .
O12 K1 O27 B21 141.03(12) no . . .
O27 K1 O12 K1 174.94(5) no . . 2_555
O27 K1 O12 C12 -62.25(11) no . . .
O27 K1 O12 B1 75.90(8) no . . .
O12 K1 B1 O7 -115.79(16) no . . .
O12 K1 B1 O9 129.10(16) no . . .
O12 K1 B1 O12 0.00(6) no . . .
B1 K1 O12 K1 99.04(11) no . . 2_555
B1 K1 O12 C12 -138.15(15) no . . .
B1 K1 O12 B1 0.00(9) no . . .
O12 K1 O27 C27 131.16(8) no 2_555 . .
O12 K1 O27 B21 -46.66(17) no 2_555 . .
O27 K1 O12 K1 -173.33(6) no . 2_555 2_555
O27 K1 O12 C12 -57.48(13) no . 2_555 2_555
O27 K1 O12 B1 89.81(10) no . 2_555 2_555
O12 K1 B1 O7 -29.78(12) no 2_555 . .
O12 K1 B1 O9 -144.90(9) no 2_555 . .
O12 K1 B1 O12 86.01(9) no 2_555 . .
B1 K1 O12 K1 -26.74(7) no . 2_555 2_555
B1 K1 O12 C12 89.11(11) no . 2_555 2_555
B1 K1 O12 B1 -123.61(9) no . 2_555 2_555
O27 K1 B1 O7 127.58(9) no . . .
O27 K1 B1 O9 12.47(12) no . . .
O27 K1 B1 O12 -116.63(8) no . . .
B1 K1 O27 C27 -13.45(10) no . . .
B1 K1 O27 B21 168.72(12) no . . .
O29 K21 O29 K21 -0.00(4) no . 2_566 2_566
O29 K21 O29 C29 106.10(10) no . 2_566 2_566
O29 K21 O29 B21 -99.46(9) no . 2_566 2_566
O29 K21 O29 K21 0.00(4) no 2_566 . 2_566
O29 K21 O29 C29 125.36(6) no 2_566 . .
O29 K21 O29 B21 -116.88(7) no 2_566 . .
O29 K21 O32 C32 178.26(14) no . . .
O29 K21 O32 B21 -15.60(6) no . . .
O32 K21 O29 K21 131.81(7) no . . 2_566
O32 K21 O29 C29 -102.82(8) no . . .
O32 K21 O29 B21 14.93(6) no . . .
C11 K21 O29 K21 -153.00(5) no 2_556 . 2_566
C11 K21 O29 C29 -27.63(7) no 2_556 . .
C11 K21 O29 B21 90.12(7) no 2_556 . .
O29 K21 C21 C22 -42.39(10) no . 2_566 2_566
O29 K21 C21 C26 -157.96(9) no . 2_566 2_566
O29 K21 C21 B21 80.46(9) no . 2_566 2_566
C21 K21 O29 K21 -49.00(5) no 2_566 . 2_566
C21 K21 O29 C29 76.36(7) no 2_566 . .
C21 K21 O29 B21 -165.88(7) no 2_566 . .
O29 K21 O32 C32 -126.12(10) no 2_566 . .
O29 K21 O32 B21 40.01(9) no 2_566 . .
O32 K21 O29 K21 -39.52(6) no . 2_566 2_566
O32 K21 O29 C29 66.58(11) no . 2_566 2_566
O32 K21 O29 B21 -138.98(8) no . 2_566 2_566
O29 K21 O36 C37 -82.66(15) no 2_566 . .
O29 K21 O36 C40 96.61(15) no 2_566 . .
O36 K21 O29 K21 -171.99(4) no . 2_566 2_566
O36 K21 O29 C29 -65.89(11) no . 2_566 2_566
O36 K21 O29 B21 88.55(9) no . 2_566 2_566
C11 K21 O29 K21 93.62(15) no 2_556 2_566 2_566
C11 K21 O29 C29 -160.28(13) no 2_556 2_566 2_566
C11 K21 O29 B21 -5.8(2) no 2_556 2_566 2_566
O29 K21 C21 C22 -122.15(13) no 2_566 2_566 2_566
O29 K21 C21 C26 122.28(12) no 2_566 2_566 2_566
O29 K21 C21 B21 0.70(6) no 2_566 2_566 2_566
C21 K21 O29 K21 98.62(7) no 2_566 2_566 2_566
C21 K21 O29 C29 -155.28(13) no 2_566 2_566 2_566
C21 K21 O29 B21 -0.84(8) no 2_566 2_566 2_566
O32 K21 O36 C37 144.30(13) no . . .
O32 K21 O36 C40 -36.44(17) no . . .
O36 K21 O32 C32 3.86(13) no . . .
O36 K21 O32 B21 170.00(7) no . . .
C11 K21 O32 C32 73.24(12) no 2_556 . .
C11 K21 O32 B21 -120.62(9) no 2_556 . .
O32 K21 C21 C22 -41.36(16) no . 2_566 2_566
O32 K21 C21 C26 -156.92(8) no . 2_566 2_566
O32 K21 C21 B21 81.49(12) no . 2_566 2_566
C21 K21 O32 C32 176.92(9) no 2_566 . .
C21 K21 O32 B21 -16.95(13) no 2_566 . .
C11 K21 O36 C37 69.49(15) no 2_556 . .
C11 K21 O36 C40 -111.25(16) no 2_556 . .
O36 K21 C21 C22 132.20(10) no . 2_566 2_566
O36 K21 C21 C26 16.64(11) no . 2_566 2_566
O36 K21 C21 B21 -104.95(9) no . 2_566 2_566
C21 K21 O36 C37 -31.39(16) no 2_566 . .
C21 K21 O36 C40 147.87(15) no 2_566 . .
C11 K21 C21 C22 55.53(12) no 2_556 2_566 2_566
C11 K21 C21 C26 -60.03(11) no 2_556 2_566 2_566
C11 K21 C21 B21 178.38(9) no 2_556 2_566 2_566
K1 O7 C7 C8 -142.25(13) no 2_555 . .
K1 O7 B1 K1 69.88(6) no 2_555 . .
K1 O7 B1 O9 134.60(13) no 2_555 . .
K1 O7 B1 O12 20.86(16) no 2_555 . .
K1 O7 B1 C1 -103.20(15) no 2_555 . .
C7 O7 B1 K1 -122.70(15) no . . .
C7 O7 B1 O9 -58.0(2) no . . .
C7 O7 B1 O12 -171.71(16) no . . .
C7 O7 B1 C1 64.2(2) no . . .
B1 O7 C7 C8 57.3(2) no . . .
C9 O9 B1 K1 123.93(16) no . . .
C9 O9 B1 O7 57.1(2) no . . .
C9 O9 B1 O12 166.14(17) no . . .
C9 O9 B1 C1 -63.8(2) no . . .
B1 O9 C9 C8 -55.4(2) no . . .
K1 O12 C12 C13 -141.15(11) no . . .
K1 O12 C12 C14 -23.89(19) no . . .
K1 O12 C12 C15 96.03(16) no . . .
K1 O12 B1 K1 0.0 no . . .
K1 O12 B1 O7 62.55(14) no . . .
K1 O12 B1 O9 -50.95(15) no . . .
K1 O12 B1 C1 -178.28(12) no . . .
K1 O12 C12 C13 -44.50(19) no 2_555 . .
K1 O12 C12 C14 72.76(17) no 2_555 . .
K1 O12 C12 C15 -167.32(9) no 2_555 . .
K1 O12 B1 K1 -82.11(6) no 2_555 . .
K1 O12 B1 O7 -19.56(15) no 2_555 . .
K1 O12 B1 O9 -133.06(13) no 2_555 . .
K1 O12 B1 C1 99.61(13) no 2_555 . .
C12 O12 B1 K1 132.1(2) no . . .
C12 O12 B1 O7 -165.39(17) no . . .
C12 O12 B1 O9 81.1(2) no . . .
C12 O12 B1 C1 -46.2(3) no . . .
B1 O12 C12 C13 94.1(2) no . . .
B1 O12 C12 C14 -148.68(17) no . . .
B1 O12 C12 C15 -28.8(3) no . . .
K1 O27 C27 C28 130.75(14) no . . .
K1 O27 B21 O29 -141.90(13) no . . .
K1 O27 B21 O32 100.5(2) no . . .
K1 O27 B21 C21 -27.3(3) no . . .
C27 O27 B21 O29 40.5(3) no . . .
C27 O27 B21 O32 -77.1(2) no . . .
C27 O27 B21 C21 155.06(16) no . . .
B21 O27 C27 C28 -50.9(3) no . . .
K21 O29 C29 C28 154.60(12) no . . .
K21 O29 B21 O27 -145.59(16) no . . .
K21 O29 B21 O32 -21.51(15) no . . .
K21 O29 B21 C21 98.38(13) no . . .
K21 O29 C29 C28 -101.28(14) no 2_566 . .
K21 O29 B21 O27 114.74(16) no 2_566 . .
K21 O29 B21 O32 -121.18(13) no 2_566 . .
K21 O29 B21 C21 -1.3(2) no 2_566 . .
C29 O29 B21 O27 -41.6(3) no . . .
C29 O29 B21 O32 82.5(2) no . . .
C29 O29 B21 C21 -157.62(17) no . . .
B21 O29 C29 C28 53.1(2) no . . .
K21 O32 C32 C33 6.1(2) no . . .
K21 O32 C32 C34 -111.71(15) no . . .
K21 O32 C32 C35 125.93(14) no . . .
K21 O32 B21 O27 145.84(12) no . . .
K21 O32 B21 O29 23.80(16) no . . .
K21 O32 B21 C21 -89.78(13) no . . .
C32 O32 B21 O27 -47.5(3) no . . .
C32 O32 B21 O29 -169.54(17) no . . .
C32 O32 B21 C21 76.9(2) no . . .
B21 O32 C32 C33 -157.35(17) no . . .
B21 O32 C32 C34 84.8(2) no . . .
B21 O32 C32 C35 -37.5(3) no . . .
K21 O36 C37 C38 165.5(2) no . . .
K21 O36 C40 C39 -168.7(2) no . . .
C37 O36 C40 C39 10.7(6) no . . .
C40 O36 C37 C38 -13.9(5) no . . .
C2 C1 C6 C5 -1.0(4) no . . .
C6 C1 C2 C3 1.1(4) no . . .
C2 C1 B1 O7 -141.4(2) no . . .
C2 C1 B1 O9 -21.6(3) no . . .
C2 C1 B1 O12 104.0(3) no . . .
B1 C1 C2 C3 178.2(2) no . . .
C6 C1 B1 O7 35.6(3) no . . .
C6 C1 B1 O9 155.5(2) no . . .
C6 C1 B1 O12 -79.0(3) no . . .
B1 C1 C6 C5 -178.3(2) no . . .
C1 C2 C3 C4 -0.8(4) no . . .
C2 C3 C4 F4 -179.1(3) no . . .
C2 C3 C4 C5 0.3(5) no . . .
F4 C4 C5 C6 179.2(2) no . . .
C3 C4 C5 C6 -0.3(5) no . . .
C4 C5 C6 C1 0.6(4) no . . .
O7 C7 C8 C9 -51.2(2) no . . .
O7 C7 C8 C10 71.7(2) no . . .
O7 C7 C8 C11 -169.40(16) no . . .
C7 C8 C9 O9 49.7(3) no . . .
C10 C8 C9 O9 -73.6(3) no . . .
C11 C8 C9 O9 167.56(19) no . . .
K21 C21 C22 C23 88.34(16) no 2_566 . .
K21 C21 C26 C25 -89.28(16) no 2_566 . .
K21 C21 B21 O27 -118.00(13) no 2_566 . .
K21 C21 B21 O29 0.96(15) no 2_566 . .
K21 C21 B21 O32 113.73(13) no 2_566 . .
C22 C21 C26 C25 -1.3(3) no . . .
C26 C21 C22 C23 0.7(3) no . . .
C22 C21 B21 O27 153.72(17) no . . .
C22 C21 B21 O29 -87.3(2) no . . .
C22 C21 B21 O32 25.4(3) no . . .
B21 C21 C22 C23 176.89(16) no . . .
C26 C21 B21 O27 -30.3(2) no . . .
C26 C21 B21 O29 88.6(2) no . . .
C26 C21 B21 O32 -158.60(16) no . . .
B21 C21 C26 C25 -177.53(15) no . . .
C21 C22 C23 C24 0.3(3) no . . .
C22 C23 C24 F24 179.74(17) no . . .
C22 C23 C24 C25 -0.9(3) no . . .
F24 C24 C25 C26 179.70(15) no . . .
C23 C24 C25 C26 0.3(3) no . . .
C24 C25 C26 C21 0.8(3) no . . .
O27 C27 C28 C29 56.9(3) no . . .
O27 C27 C28 C30 -63.5(2) no . . .
O27 C27 C28 C31 174.97(17) no . . .
C27 C28 C29 O29 -58.4(2) no . . .
C30 C28 C29 O29 62.4(2) no . . .
C31 C28 C29 O29 -176.01(18) no . . .
O36 C37 C38 C39 11.4(6) no . . .
C37 C38 C39 C40 -4.6(6) no . . .
C38 C39 C40 O36 -3.8(7) no . . .
