#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/49/4334991.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_4334991
loop_
_publ_author_name
'Keith Searles'
'Atanu K. Das'
'René W. Buell'
'Maren Pink'
'Chun-Hsing Chen'
'Kuntal Pal'
'David Gene Morgan'
'Daniel J. Mindiola'
'Kenneth G. Caulton'
_publ_section_title
;
 Correction to 2,2'-Pyridylpyrrolide Ligand Redistribution Following
 Reduction
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6231
_journal_page_last               6231
_journal_paper_doi               10.1021/ic401081m
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C40 H23 Co F18 K N6, 0.5 C7 H8'
_chemical_formula_sum            'C43.5 H27 Co F18 K N6'
_chemical_formula_weight         1073.74
_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                104.836(4)
_cell_angle_beta                 93.786(4)
_cell_angle_gamma                104.228(5)
_cell_formula_units_Z            2
_cell_length_a                   10.375(3)
_cell_length_b                   12.143(3)
_cell_length_c                   18.907(5)
_cell_measurement_reflns_used    2616
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.39
_cell_measurement_theta_min      2.25
_cell_volume                     2210.7(10)
_computing_cell_refinement       'APEX II v2010.11.3 (Bruker, 2010)'
_computing_data_collection       'APEX II v2010.11.3 (Bruker, 2010)'
_computing_data_reduction        'APEX II v2010.11.3 (Bruker, 2010)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2010)'
_computing_publication_material  'SHELXTL (Bruker, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2010)'
_computing_structure_solution    'SIR-2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 83.33
_diffrn_detector_type            'Bruker APEXII'
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_details
'0.50 degree frames measured for 60 seconds each'
_diffrn_measurement_device       'APEX Kappa Duo'
_diffrn_measurement_device_type  Kappa
_diffrn_measurement_method       'omega and phi scans'
_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  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0800
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26038
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         26.32
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  0.9823
_exptl_absorpt_correction_T_min  0.8647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing; 1995'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_description       flat
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         8361
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1315
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0727P)²+3.5559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1818
_reflns_number_gt                4752
_reflns_number_total             8361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401081m_si_004.cif
_cod_data_source_block           11060
_cod_original_cell_volume        2210.8(11)
_cod_original_formula_sum        'C43.50 H27 Co F18 K N6'
_cod_database_code               4334991
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
Co1 Co 0.85404(7) 0.62543(5) 0.70463(3) 0.0358(2) Uani 1 1 d . . .
K1 K 0.85328(14) 0.31592(10) 0.76102(7) 0.0495(3) Uani 1 1 d . . .
F4 F 0.4409(4) 0.7729(3) 0.74784(19) 0.0694(10) Uani 1 1 d . . .
F5 F 0.4836(4) 0.6081(3) 0.70074(19) 0.0679(10) Uani 1 1 d . . .
F6 F 0.5930(4) 0.7211(3) 0.80460(18) 0.0712(10) Uani 1 1 d . . .
F7 F 0.4764(4) 0.1440(3) 0.6167(2) 0.0824(12) Uani 1 1 d . . .
F8 F 0.3248(4) 0.2305(3) 0.6424(2) 0.0885(13) Uani 1 1 d . . .
F9 F 0.3984(5) 0.1485(4) 0.7188(3) 0.1082(17) Uani 1 1 d . . .
F10 F 0.6741(4) 0.4983(3) 0.93137(17) 0.0676(10) Uani 1 1 d . . .
F11 F 0.7470(4) 0.6561(3) 0.89716(16) 0.0631(10) Uani 1 1 d . . .
F12 F 0.8661(4) 0.5336(3) 0.89158(16) 0.0547(8) Uani 1 1 d . . .
F13 F 1.3775(3) 0.6187(3) 0.87209(19) 0.0690(10) Uani 1 1 d . . .
F14 F 1.2149(3) 0.5411(3) 0.92296(15) 0.0522(8) Uani 1 1 d . . .
F15 F 1.3116(4) 0.4290(3) 0.85105(19) 0.0657(9) Uani 1 1 d . . .
F16 F 1.0631(4) 0.2936(3) 0.58018(17) 0.0611(9) Uani 1 1 d . . .
F17 F 0.8633(3) 0.3068(2) 0.60179(15) 0.0477(8) Uani 1 1 d . . .
F18 F 0.9916(4) 0.4357(3) 0.55873(15) 0.0565(9) Uani 1 1 d . . .
N1 N 1.0001(5) 0.7375(4) 0.6529(2) 0.0490(12) Uani 1 1 d . . .
N2 N 0.7596(5) 0.7572(4) 0.6889(2) 0.0466(12) Uani 1 1 d . . .
N3 N 0.7389(4) 0.5119(3) 0.6036(2) 0.0384(10) Uani 1 1 d . . .
N4 N 0.7061(4) 0.4985(3) 0.7416(2) 0.0338(9) Uani 1 1 d . . .
N5 N 0.9640(4) 0.7301(3) 0.8086(2) 0.0363(10) Uani 1 1 d . . .
N6 N 1.0061(4) 0.5375(3) 0.7186(2) 0.0381(10) Uani 1 1 d . . .
C1 C 1.1245(6) 0.7251(6) 0.6386(3) 0.0604(17) Uani 1 1 d . . .
H1A H 1.1504 0.6595 0.6475 0.072 Uiso 1 1 calc R . .
C2 C 1.2140(7) 0.8046(5) 0.6117(3) 0.0551(15) Uani 1 1 d . . .
H2A H 1.3026 0.7982 0.6068 0.066 Uiso 1 1 calc R . .
C3 C 1.1736(7) 0.8885(6) 0.5932(3) 0.0631(18) Uani 1 1 d . . .
H3A H 1.2320 0.9405 0.5719 0.076 Uiso 1 1 calc R . .
C4 C 1.0430(7) 0.9038(5) 0.6045(3) 0.0546(16) Uani 1 1 d . . .
H4A H 1.0125 0.9645 0.5915 0.066 Uiso 1 1 calc R . .
C5 C 0.9649(6) 0.8248(4) 0.6355(3) 0.0435(14) Uani 1 1 d . . .
C6 C 0.8271(6) 0.8332(4) 0.6524(2) 0.0380(12) Uani 1 1 d . . .
C7 C 0.7513(8) 0.9078(5) 0.6403(4) 0.071(2) Uani 1 1 d . A .
C8 C 0.6264(7) 0.8780(5) 0.6737(3) 0.0562(16) Uani 1 1 d . . .
H8A H 0.5537 0.9128 0.6767 0.067 Uiso 1 1 calc R . .
C9 C 0.6451(5) 0.7861(5) 0.6991(3) 0.0444(14) Uani 1 1 d . . .
C10 C 0.7866(8) 1.0072(7) 0.6037(6) 0.105(3) Uani 1 1 d D . .
F1 F 0.8091(8) 0.9746(7) 0.5360(4) 0.128(3) Uani 0.819(7) 1 d PD A 1
F2 F 0.8865(7) 1.0986(4) 0.6477(3) 0.100(2) Uani 0.819(7) 1 d PD . 1
F3 F 0.6755(9) 1.0498(10) 0.6002(8) 0.233(6) Uani 0.819(7) 1 d PD A 1
F1D F 0.875(3) 1.049(3) 0.5601(15) 0.128(3) Uani 0.181(7) 1 d PD A 2
F2D F 0.750(3) 1.0954(17) 0.6480(15) 0.100(2) Uani 0.181(7) 1 d PD . 2
F3D F 0.675(3) 0.952(2) 0.5531(17) 0.233(6) Uani 0.181(7) 1 d PD A 2
C11 C 0.5420(6) 0.7199(5) 0.7381(3) 0.0476(14) Uani 1 1 d . . .
C12 C 0.7539(6) 0.5312(5) 0.5373(3) 0.0468(14) Uani 1 1 d . . .
H12 H 0.8275 0.5931 0.5338 0.056 Uiso 1 1 calc R . .
C13 C 0.6665(7) 0.4647(5) 0.4741(3) 0.0575(17) Uani 1 1 d . . .
H13 H 0.6789 0.4808 0.4281 0.069 Uiso 1 1 calc R . .
C14 C 0.5601(7) 0.3738(6) 0.4796(3) 0.0662(19) Uani 1 1 d . . .
H14 H 0.4985 0.3265 0.4370 0.079 Uiso 1 1 calc R . .
C15 C 0.5442(6) 0.3524(5) 0.5470(3) 0.0555(16) Uani 1 1 d . . .
H15 H 0.4716 0.2901 0.5512 0.067 Uiso 1 1 calc R . .
C16 C 0.6351(6) 0.4224(4) 0.6091(3) 0.0409(13) Uani 1 1 d . . .
C17 C 0.6247(5) 0.4105(4) 0.6843(3) 0.0392(12) Uani 1 1 d . . .
C18 C 0.5404(6) 0.3255(4) 0.7116(3) 0.0464(14) Uani 1 1 d . . .
C19 C 0.5706(6) 0.3648(5) 0.7883(3) 0.0501(15) Uani 1 1 d . . .
H19 H 0.5126 0.3362 0.8236 0.060 Uiso 1 1 calc R . .
C20 C 0.6696(6) 0.4705(5) 0.8052(3) 0.0426(13) Uani 1 1 d . . .
C21 C 0.4366(7) 0.2155(5) 0.6726(4) 0.0645(18) Uani 1 1 d . . .
C22 C 0.7376(7) 0.5408(5) 0.8798(3) 0.0497(15) Uani 1 1 d . . .
C23 C 0.9434(6) 0.8316(4) 0.8466(3) 0.0459(14) Uani 1 1 d . . .
H23 H 0.8692 0.8545 0.8287 0.055 Uiso 1 1 calc R . .
C24 C 1.0242(6) 0.9051(4) 0.9104(3) 0.0492(15) Uani 1 1 d . . .
H24 H 1.0065 0.9770 0.9357 0.059 Uiso 1 1 calc R . .
C25 C 1.1298(6) 0.8720(5) 0.9361(3) 0.0472(14) Uani 1 1 d . . .
H25 H 1.1871 0.9206 0.9800 0.057 Uiso 1 1 calc R . .
C26 C 1.1534(6) 0.7665(4) 0.8977(3) 0.0444(13) Uani 1 1 d . . .
H26 H 1.2275 0.7428 0.9147 0.053 Uiso 1 1 calc R . .
C27 C 1.0666(5) 0.6955(4) 0.8335(2) 0.0361(12) Uani 1 1 d . . .
C28 C 1.0847(5) 0.5837(4) 0.7870(2) 0.0375(12) Uani 1 1 d . . .
C29 C 1.1714(5) 0.5150(4) 0.7950(3) 0.0396(12) Uani 1 1 d . . .
C30 C 1.1514(6) 0.4253(4) 0.7275(3) 0.0446(14) Uani 1 1 d . . .
H30 H 1.2164 0.3791 0.7100 0.054 Uiso 1 1 calc R . .
C31 C 1.0516(5) 0.4425(4) 0.6830(3) 0.0382(12) Uani 1 1 d . . .
C32 C 1.2681(6) 0.5257(5) 0.8586(3) 0.0471(14) Uani 1 1 d . . .
C33 C 0.9929(6) 0.3713(4) 0.6067(3) 0.0449(14) Uani 1 1 d . . .
C34 C 1.0032(7) 0.1613(5) 0.8444(3) 0.0610(17) Uani 1 1 d . . .
C35 C 0.8713(7) 0.0962(5) 0.8217(3) 0.0609(18) Uani 1 1 d . . .
H35 H 0.8521 0.0249 0.7826 0.073 Uiso 1 1 calc R . .
C36 C 0.7664(7) 0.1300(5) 0.8529(3) 0.0593(17) Uani 1 1 d . . .
H36 H 0.6769 0.0823 0.8359 0.071 Uiso 1 1 calc R . .
C37 C 0.7922(7) 0.2340(6) 0.9095(3) 0.0563(16) Uani 1 1 d . . .
H37 H 0.7204 0.2592 0.9310 0.068 Uiso 1 1 calc R . .
C38 C 0.9220(7) 0.3004(5) 0.9341(3) 0.0603(18) Uani 1 1 d . . .
H38 H 0.9399 0.3713 0.9733 0.072 Uiso 1 1 calc R . .
C39 C 1.0273(7) 0.2658(5) 0.9028(3) 0.0595(17) Uani 1 1 d . . .
H39A H 1.1168 0.3129 0.9207 0.071 Uiso 1 1 calc R . .
C40 C 1.1163(9) 0.1247(7) 0.8075(5) 0.092(2) Uani 1 1 d . . .
H40A H 1.1919 0.1365 0.8452 0.138 Uiso 1 1 calc R . .
H40B H 1.1451 0.1728 0.7740 0.138 Uiso 1 1 calc R . .
H40C H 1.0856 0.0409 0.7794 0.138 Uiso 1 1 calc R . .
C7S C 0.438(3) 0.119(2) -0.0251(11) 0.115(4) Uani 0.50 1 d PDU B -1
H7S1 H 0.5032 0.1969 -0.0077 0.172 Uiso 0.50 1 calc PR B -1
H7S2 H 0.3531 0.1235 -0.0059 0.172 Uiso 0.50 1 calc PR B -1
H7S3 H 0.4220 0.0942 -0.0792 0.172 Uiso 0.50 1 calc PR B -1
C1S C 0.489(2) 0.0334(13) 0.0011(6) 0.092(4) Uani 0.50 1 d PGDU B -1
C2S C 0.5124(15) -0.0646(12) -0.0478(5) 0.095(4) Uani 0.50 1 d PGDU B -1
H2S H 0.4932 -0.0774 -0.0995 0.114 Uiso 0.50 1 calc PR B -1
C3S C 0.5636(14) -0.1439(11) -0.0209(7) 0.111(5) Uani 0.50 1 d PGDU B -1
H3S H 0.5793 -0.2109 -0.0543 0.133 Uiso 0.50 1 calc PR B -1
C4S C 0.5917(16) -0.1251(13) 0.0549(8) 0.115(4) Uani 0.50 1 d PGDU B -1
H4S H 0.6266 -0.1793 0.0732 0.138 Uiso 0.50 1 calc PR B -1
C5S C 0.5686(13) -0.0272(13) 0.1037(5) 0.108(4) Uani 0.50 1 d PGDU B -1
H5S H 0.5878 -0.0143 0.1554 0.130 Uiso 0.50 1 calc PR B -1
C6S C 0.5175(15) 0.0521(12) 0.0768(6) 0.095(4) Uani 0.50 1 d PGDU B -1
H6S H 0.5017 0.1191 0.1102 0.114 Uiso 0.50 1 calc PR B -1
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Co Co 0.3494 0.9721 '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
N5 Co1 N3 176.37(15) . .
N5 Co1 N2 94.69(16) . .
N3 Co1 N2 87.43(16) . .
N5 Co1 N6 77.41(16) . .
N3 Co1 N6 101.43(15) . .
N2 Co1 N6 161.08(17) . .
N5 Co1 N4 99.10(15) . .
N3 Co1 N4 77.46(15) . .
N2 Co1 N4 106.51(17) . .
N6 Co1 N4 91.81(15) . .
N5 Co1 N1 87.69(16) . .
N3 Co1 N1 95.70(16) . .
N2 Co1 N1 75.60(18) . .
N6 Co1 N1 86.82(17) . .
N4 Co1 N1 172.62(15) . .
F2D K1 C31 99.4(5) 1_545 .
F2D K1 F17 59.7(5) 1_545 .
C31 K1 F17 46.87(12) . .
F2D K1 C20 118.7(6) 1_545 .
C31 K1 C20 105.75(15) . .
F17 K1 C20 102.43(12) . .
F2D K1 F2 27.2(6) 1_545 1_545
C31 K1 F2 82.45(13) . 1_545
F17 K1 F2 58.00(12) . 1_545
C20 K1 F2 144.77(18) . 1_545
F2D K1 N4 111.5(7) 1_545 .
C31 K1 N4 82.73(13) . .
F17 K1 N4 77.39(9) . .
C20 K1 N4 26.33(11) . .
F2 K1 N4 129.94(15) 1_545 .
F2D K1 F12 160.9(6) 1_545 .
C31 K1 F12 96.19(11) . .
F17 K1 F12 127.71(9) . .
C20 K1 F12 45.52(12) . .
F2 K1 F12 169.59(16) 1_545 .
N4 K1 F12 59.75(10) . .
F2D K1 N6 119.3(5) 1_545 .
C31 K1 N6 26.30(12) . .
F17 K1 N6 60.00(9) . .
C20 K1 N6 80.66(13) . .
F2 K1 N6 107.59(12) 1_545 .
N4 K1 N6 60.62(12) . .
F12 K1 N6 72.88(9) . .
F2D K1 C19 96.5(6) 1_545 .
C31 K1 C19 125.01(15) . .
F17 K1 C19 102.94(13) . .
C20 K1 C19 25.58(14) . .
F2 K1 C19 123.69(17) 1_545 .
N4 K1 C19 42.64(12) . .
F12 K1 C19 65.42(13) . .
N6 K1 C19 102.93(13) . .
F2D K1 C36 77.0(6) 1_545 .
C31 K1 C36 151.16(18) . .
F17 K1 C36 136.57(13) . .
C20 K1 C36 100.82(17) . .
F2 K1 C36 82.32(15) 1_545 .
N4 K1 C36 125.53(16) . .
F12 K1 C36 94.41(14) . .
N6 K1 C36 160.91(15) . .
C19 K1 C36 83.75(17) . .
F2D K1 C35 68.6(6) 1_545 .
C31 K1 C35 127.14(18) . .
F17 K1 C35 121.86(13) . .
C20 K1 C35 125.53(17) . .
F2 K1 C35 63.87(16) 1_545 .
N4 K1 C35 150.12(16) . .
F12 K1 C35 109.87(13) . .
N6 K1 C35 147.28(17) . .
C19 K1 C35 107.70(17) . .
C36 K1 C35 24.79(16) . .
F2D K1 C30 105.3(5) 1_545 .
C31 K1 C30 25.33(14) . .
F17 K1 C30 67.09(11) . .
C20 K1 C30 120.85(15) . .
F2 K1 C30 80.84(15) 1_545 .
N4 K1 C30 103.09(13) . .
F12 K1 C30 93.48(11) . .
N6 K1 C30 42.46(13) . .
C19 K1 C30 145.07(14) . .
C36 K1 C30 127.30(17) . .
C35 K1 C30 105.58(17) . .
C22 F12 K1 99.3(3) . .
C33 F17 K1 99.3(3) . .
C5 N1 C1 116.7(5) . .
C5 N1 Co1 117.0(4) . .
C1 N1 Co1 126.2(4) . .
C9 N2 C6 105.2(5) . .
C9 N2 Co1 139.1(4) . .
C6 N2 Co1 115.5(4) . .
C12 N3 C16 119.3(4) . .
C12 N3 Co1 124.0(3) . .
C16 N3 Co1 116.3(3) . .
C17 N4 C20 105.8(4) . .
C17 N4 Co1 112.8(3) . .
C20 N4 Co1 141.2(3) . .
C17 N4 K1 86.8(3) . .
C20 N4 K1 74.4(3) . .
Co1 N4 K1 103.68(15) . .
C23 N5 C27 119.1(4) . .
C23 N5 Co1 123.9(4) . .
C27 N5 Co1 116.7(3) . .
C31 N6 C28 104.9(4) . .
C31 N6 Co1 141.4(4) . .
C28 N6 Co1 113.6(3) . .
C31 N6 K1 71.6(2) . .
C28 N6 K1 91.9(3) . .
Co1 N6 K1 103.54(15) . .
N1 C1 C2 122.6(6) . .
N1 C1 H1A 118.7 . .
C2 C1 H1A 118.7 . .
C3 C2 C1 118.5(6) . .
C3 C2 H2A 120.8 . .
C1 C2 H2A 120.8 . .
C2 C3 C4 121.4(6) . .
C2 C3 H3A 119.3 . .
C4 C3 H3A 119.3 . .
C5 C4 C3 115.6(5) . .
C5 C4 H4A 122.2 . .
C3 C4 H4A 122.2 . .
N1 C5 C4 125.0(6) . .
N1 C5 C6 114.0(5) . .
C4 C5 C6 121.0(5) . .
N2 C6 C7 110.1(5) . .
N2 C6 C5 117.6(4) . .
C7 C6 C5 132.4(5) . .
C6 C7 C8 107.2(5) . .
C6 C7 C10 128.6(7) . .
C8 C7 C10 124.1(6) . .
C9 C8 C7 100.7(6) . .
C9 C8 H8A 129.7 . .
C7 C8 H8A 129.7 . .
N2 C9 C8 116.8(6) . .
N2 C9 C11 120.7(5) . .
C8 C9 C11 122.5(6) . .
F1 C10 F2D 138.5(15) . .
F1 C10 F2 113.5(8) . .
F2D C10 F2 63.1(15) . .
F1 C10 F3D 64.7(17) . .
F2D C10 F3D 102.7(18) . .
F2 C10 F3D 157.8(15) . .
F1 C10 F1D 42.6(14) . .
F2D C10 F1D 110.6(17) . .
F2 C10 F1D 71.7(15) . .
F3D C10 F1D 100.5(16) . .
F1 C10 F3 105.0(10) . .
F2D C10 F3 46.9(14) . .
F2 C10 F3 106.1(9) . .
F3D C10 F3 56.2(15) . .
F1D C10 F3 110.3(16) . .
F1 C10 C7 114.9(7) . .
F2D C10 C7 103.8(13) . .
F2 C10 C7 109.9(7) . .
F3D C10 C7 89.4(14) . .
F1D C10 C7 140.8(16) . .
F3 C10 C7 106.7(7) . .
C10 F2 K1 126.6(5) . 1_565
C10 F2D K1 143(2) . 1_565
F5 C11 F6 107.7(5) . .
F5 C11 F4 105.6(4) . .
F6 C11 F4 106.8(4) . .
F5 C11 C9 114.3(4) . .
F6 C11 C9 112.6(5) . .
F4 C11 C9 109.3(5) . .
N3 C12 C13 122.6(5) . .
N3 C12 H12 118.7 . .
C13 C12 H12 118.7 . .
C12 C13 C14 118.3(5) . .
C12 C13 H13 120.8 . .
C14 C13 H13 120.8 . .
C15 C14 C13 119.7(5) . .
C15 C14 H14 120.1 . .
C13 C14 H14 120.1 . .
C14 C15 C16 119.6(6) . .
C14 C15 H15 120.2 . .
C16 C15 H15 120.2 . .
N3 C16 C15 120.5(5) . .
N3 C16 C17 115.3(4) . .
C15 C16 C17 124.2(5) . .
N4 C17 C18 110.0(4) . .
N4 C17 C16 117.5(4) . .
C18 C17 C16 132.4(5) . .
N4 C17 K1 68.7(3) . .
C18 C17 K1 80.6(3) . .
C16 C17 K1 118.2(3) . .
C19 C18 C17 106.5(5) . .
C19 C18 C21 122.8(5) . .
C17 C18 C21 130.7(5) . .
C19 C18 K1 70.7(3) . .
C17 C18 K1 74.9(3) . .
C21 C18 K1 120.0(4) . .
C20 C19 C18 106.9(5) . .
C20 C19 K1 70.0(3) . .
C18 C19 K1 84.9(3) . .
C20 C19 H19 125.2 . .
C18 C19 H19 125.2 . .
K1 C19 H19 125.2 . .
C19 C20 N4 110.7(5) . .
C19 C20 C22 125.8(5) . .
N4 C20 C22 123.2(5) . .
C19 C20 K1 84.4(3) . .
N4 C20 K1 79.3(3) . .
C22 C20 K1 100.3(4) . .
F8 C21 F7 104.4(6) . .
F8 C21 F9 106.4(6) . .
F7 C21 F9 104.7(5) . .
F8 C21 C18 115.2(5) . .
F7 C21 C18 114.4(5) . .
F9 C21 C18 110.9(6) . .
F11 C22 F10 107.1(4) . .
F11 C22 F12 105.3(5) . .
F10 C22 F12 105.3(4) . .
F11 C22 C20 116.0(5) . .
F10 C22 C20 110.1(5) . .
F12 C22 C20 112.3(4) . .
N5 C23 C24 123.4(6) . .
N5 C23 H23 118.3 . .
C24 C23 H23 118.3 . .
C25 C24 C23 118.2(5) . .
C25 C24 H24 120.9 . .
C23 C24 H24 120.9 . .
C24 C25 C26 119.5(5) . .
C24 C25 H25 120.2 . .
C26 C25 H25 120.2 . .
C25 C26 C27 119.3(6) . .
C25 C26 H26 120.4 . .
C27 C26 H26 120.4 . .
N5 C27 C26 120.4(5) . .
N5 C27 C28 115.7(4) . .
C26 C27 C28 123.9(5) . .
N6 C28 C29 110.4(4) . .
N6 C28 C27 115.9(5) . .
C29 C28 C27 133.6(5) . .
N6 C28 K1 64.3(2) . .
C29 C28 K1 80.6(3) . .
C27 C28 K1 122.3(3) . .
C28 C29 C30 107.0(5) . .
C28 C29 C32 130.1(5) . .
C30 C29 C32 122.9(5) . .
C28 C29 K1 76.1(3) . .
C30 C29 K1 67.6(3) . .
C32 C29 K1 120.8(3) . .
C31 C30 C29 105.7(5) . .
C31 C30 K1 66.7(3) . .
C29 C30 K1 88.4(3) . .
C31 C30 H30 125.6 . .
C29 C30 H30 125.6 . .
K1 C30 H30 125.6 . .
C30 C31 N6 112.0(4) . .
C30 C31 C33 127.1(5) . .
N6 C31 C33 120.9(5) . .
C30 C31 K1 88.0(3) . .
N6 C31 K1 82.1(3) . .
C33 C31 K1 97.7(3) . .
F15 C32 F13 107.0(5) . .
F15 C32 F14 105.8(4) . .
F13 C32 F14 104.3(4) . .
F15 C32 C29 112.2(5) . .
F13 C32 C29 114.2(5) . .
F14 C32 C29 112.7(5) . .
F18 C33 F16 106.4(4) . .
F18 C33 F17 105.8(5) . .
F16 C33 F17 106.7(4) . .
F18 C33 C31 113.9(4) . .
F16 C33 C31 110.6(5) . .
F17 C33 C31 113.0(4) . .
F18 C33 K1 142.3(3) . .
F16 C33 K1 110.8(3) . .
F17 C33 K1 58.0(2) . .
C31 C33 K1 57.4(2) . .
C35 C34 C39 116.8(6) . .
C35 C34 C40 121.9(6) . .
C39 C34 C40 121.3(7) . .
C35 C34 K1 72.8(4) . .
C39 C34 K1 80.9(4) . .
C40 C34 K1 114.4(4) . .
C36 C35 C34 122.8(6) . .
C36 C35 K1 77.0(3) . .
C34 C35 K1 82.9(3) . .
C36 C35 H35 118.6 . .
C34 C35 H35 118.6 . .
K1 C35 H35 111.4 . .
C35 C36 C37 119.4(6) . .
C35 C36 K1 78.3(3) . .
C37 C36 K1 80.6(3) . .
C35 C36 H36 120.3 . .
C37 C36 H36 120.3 . .
K1 C36 H36 111.3 . .
C38 C37 C36 119.4(6) . .
C38 C37 K1 82.5(3) . .
C36 C37 K1 74.6(3) . .
C38 C37 H37 120.3 . .
C36 C37 H37 120.3 . .
K1 C37 H37 113.1 . .
C37 C38 C39 120.9(6) . .
C37 C38 K1 73.8(3) . .
C39 C38 K1 79.6(3) . .
C37 C38 H38 119.5 . .
C39 C38 H38 119.5 . .
K1 C38 H38 117.9 . .
C38 C39 C34 120.5(6) . .
C38 C39 K1 76.9(4) . .
C34 C39 K1 75.0(4) . .
C38 C39 H39A 119.7 . .
C34 C39 H39A 119.7 . .
K1 C39 H39A 119.3 . .
C34 C40 H40A 109.5 . .
C34 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C34 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C2S C1S C6S 120.0 . .
C2S C1S C7S 121.5(10) . .
C6S C1S C7S 118.5(10) . .
C1S C2S C3S 120.0 . .
C1S C2S H2S 120.0 . .
C3S C2S H2S 120.0 . .
C2S C3S C4S 120.0 . .
C2S C3S H3S 120.0 . .
C4S C3S H3S 120.0 . .
C5S C4S C3S 120.0 . .
C5S C4S H4S 120.0 . .
C3S C4S H4S 120.0 . .
C4S C5S C6S 120.0 . .
C4S C5S H5S 120.0 . .
C6S C5S H5S 120.0 . .
C5S C6S C1S 120.0 . .
C5S C6S H6S 120.0 . .
C1S C6S H6S 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N5 2.120(4) .
Co1 N3 2.126(4) .
Co1 N2 2.141(5) .
Co1 N6 2.149(4) .
Co1 N4 2.179(4) .
Co1 N1 2.229(5) .
K1 F2D 2.87(2) 1_545
K1 C31 2.963(5) .
K1 F17 2.994(3) .
K1 C20 3.003(6) .
K1 F2 3.054(5) 1_545
K1 N4 3.065(4) .
K1 F12 3.089(3) .
K1 N6 3.094(4) .
K1 C19 3.180(6) .
K1 C36 3.185(6) .
K1 C35 3.201(6) .
K1 C30 3.225(6) .
F4 C11 1.357(7) .
F5 C11 1.325(6) .
F6 C11 1.326(6) .
F7 C21 1.345(7) .
F8 C21 1.332(8) .
F9 C21 1.355(7) .
F10 C22 1.351(6) .
F11 C22 1.330(6) .
F12 C22 1.365(7) .
F13 C32 1.347(6) .
F14 C32 1.357(6) .
F15 C32 1.336(6) .
F16 C33 1.348(6) .
F17 C33 1.363(7) .
F18 C33 1.343(6) .
N1 C5 1.312(7) .
N1 C1 1.372(7) .
N2 C9 1.332(7) .
N2 C6 1.375(6) .
N3 C12 1.345(6) .
N3 C16 1.359(6) .
N4 C17 1.368(6) .
N4 C20 1.384(6) .
N5 C23 1.332(6) .
N5 C27 1.337(6) .
N6 C31 1.384(6) .
N6 C28 1.385(6) .
C1 C2 1.388(8) .
C1 H1A 0.9500 .
C2 C3 1.307(9) .
C2 H2A 0.9500 .
C3 C4 1.435(9) .
C3 H3A 0.9500 .
C4 C5 1.374(7) .
C4 H4A 0.9500 .
C5 C6 1.507(8) .
C6 C7 1.388(8) .
C7 C8 1.485(10) .
C7 C10 1.521(10) .
C8 C9 1.371(8) .
C8 H8A 0.9500 .
C9 C11 1.523(8) .
C10 F1 1.295(9) .
C10 F2D 1.331(14) .
C10 F2 1.358(9) .
C10 F3D 1.358(15) .
C10 F1D 1.366(14) .
C10 F3 1.380(9) .
F2 K1 3.054(5) 1_565
F2D K1 2.87(2) 1_565
C12 C13 1.380(7) .
C12 H12 0.9500 .
C13 C14 1.386(8) .
C13 H13 0.9500 .
C14 C15 1.378(8) .
C14 H14 0.9500 .
C15 C16 1.392(7) .
C15 H15 0.9500 .
C16 C17 1.474(7) .
C17 C18 1.410(7) .
C18 C19 1.392(7) .
C18 C21 1.474(8) .
C19 C20 1.380(7) .
C19 H19 1.0000 .
C20 C22 1.474(7) .
C23 C24 1.380(7) .
C23 H23 0.9500 .
C24 C25 1.358(8) .
C24 H24 0.9500 .
C25 C26 1.388(8) .
C25 H25 0.9500 .
C26 C27 1.402(7) .
C26 H26 0.9500 .
C27 C28 1.479(7) .
C28 C29 1.395(7) .
C29 C30 1.414(7) .
C29 C32 1.473(8) .
C30 C31 1.381(8) .
C30 H30 1.0000 .
C31 C33 1.478(7) .
C34 C35 1.378(9) .
C34 C39 1.407(8) .
C34 C40 1.506(9) .
C35 C36 1.371(9) .
C35 H35 0.9500 .
C36 C37 1.384(8) .
C36 H36 0.9500 .
C37 C38 1.368(9) .
C37 H37 0.9500 .
C38 C39 1.380(9) .
C38 H38 0.9500 .
C39 H39A 0.9500 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C7S C1S 1.45(2) .
C7S H7S1 0.9800 .
C7S H7S2 0.9800 .
C7S H7S3 0.9800 .
C1S C2S 1.3900 .
C1S C6S 1.3900 .
C2S C3S 1.3900 .
C2S H2S 0.9500 .
C3S C4S 1.3900 .
C3S H3S 0.9500 .
C4S C5S 1.3900 .
C4S H4S 0.9500 .
C5S C6S 1.3900 .
C5S H5S 0.9500 .
C6S H6S 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
F2D K1 F12 C22 -29.0(19) 1_545 .
C31 K1 F12 C22 115.9(3) . .
F17 K1 F12 C22 77.6(3) . .
C20 K1 F12 C22 9.8(3) . .
F2 K1 F12 C22 -162.3(6) 1_545 .
N4 K1 F12 C22 38.0(3) . .
N6 K1 F12 C22 103.5(3) . .
C19 K1 F12 C22 -10.0(3) . .
C36 K1 F12 C22 -91.0(3) . .
C35 K1 F12 C22 -110.9(3) . .
C30 K1 F12 C22 141.1(3) . .
F2D K1 F17 C33 -133.0(8) 1_545 .
C31 K1 F17 C33 10.7(3) . .
C20 K1 F17 C33 110.8(3) . .
F2 K1 F17 C33 -101.2(3) 1_545 .
N4 K1 F17 C33 102.6(3) . .
F12 K1 F17 C33 68.2(3) . .
N6 K1 F17 C33 39.4(3) . .
C19 K1 F17 C33 137.0(3) . .
C36 K1 F17 C33 -128.4(3) . .
C35 K1 F17 C33 -102.3(3) . .
C30 K1 F17 C33 -7.7(3) . .
N5 Co1 N1 C5 -97.1(4) . .
N3 Co1 N1 C5 84.2(4) . .
N2 Co1 N1 C5 -1.7(3) . .
N6 Co1 N1 C5 -174.6(4) . .
N4 Co1 N1 C5 105.9(13) . .
N5 Co1 N1 C1 81.8(5) . .
N3 Co1 N1 C1 -96.9(5) . .
N2 Co1 N1 C1 177.2(5) . .
N6 Co1 N1 C1 4.3(5) . .
N4 Co1 N1 C1 -75.2(15) . .
N5 Co1 N2 C9 -95.6(5) . .
N3 Co1 N2 C9 81.4(5) . .
N6 Co1 N2 C9 -159.8(5) . .
N4 Co1 N2 C9 5.3(5) . .
N1 Co1 N2 C9 178.0(5) . .
N5 Co1 N2 C6 90.8(3) . .
N3 Co1 N2 C6 -92.1(3) . .
N6 Co1 N2 C6 26.6(6) . .
N4 Co1 N2 C6 -168.2(3) . .
N1 Co1 N2 C6 4.4(3) . .
N5 Co1 N3 C12 -168(3) . .
N2 Co1 N3 C12 65.9(4) . .
N6 Co1 N3 C12 -97.2(4) . .
N4 Co1 N3 C12 173.4(4) . .
N1 Co1 N3 C12 -9.3(4) . .
N5 Co1 N3 C16 19(3) . .
N2 Co1 N3 C16 -106.7(4) . .
N6 Co1 N3 C16 90.1(4) . .
N4 Co1 N3 C16 0.8(4) . .
N1 Co1 N3 C16 178.0(4) . .
N5 Co1 N4 C17 -174.9(3) . .
N3 Co1 N4 C17 4.0(3) . .
N2 Co1 N4 C17 87.5(3) . .
N6 Co1 N4 C17 -97.3(3) . .
N1 Co1 N4 C17 -18.2(15) . .
N5 Co1 N4 C20 -0.6(5) . .
N3 Co1 N4 C20 178.2(5) . .
N2 Co1 N4 C20 -98.3(5) . .
N6 Co1 N4 C20 76.9(5) . .
N1 Co1 N4 C20 156.1(12) . .
N5 Co1 N4 K1 -82.58(16) . .
N3 Co1 N4 K1 96.26(15) . .
N2 Co1 N4 K1 179.73(13) . .
N6 Co1 N4 K1 -5.04(14) . .
N1 Co1 N4 K1 74.1(14) . .
F2D K1 N4 C17 4.3(6) 1_545 .
C31 K1 N4 C17 101.6(3) . .
F17 K1 N4 C17 54.3(3) . .
C20 K1 N4 C17 -107.4(4) . .
F2 K1 N4 C17 27.8(3) 1_545 .
F12 K1 N4 C17 -156.9(3) . .
N6 K1 N4 C17 116.7(3) . .
C19 K1 N4 C17 -71.3(3) . .
C36 K1 N4 C17 -84.7(3) . .
C35 K1 N4 C17 -79.9(4) . .
C30 K1 N4 C17 116.8(3) . .
F2D K1 N4 C20 111.7(6) 1_545 .
C31 K1 N4 C20 -151.0(3) . .
F17 K1 N4 C20 161.7(3) . .
F2 K1 N4 C20 135.2(3) 1_545 .
F12 K1 N4 C20 -49.4(3) . .
N6 K1 N4 C20 -135.8(3) . .
C19 K1 N4 C20 36.1(3) . .
C36 K1 N4 C20 22.7(3) . .
C35 K1 N4 C20 27.5(4) . .
C30 K1 N4 C20 -135.8(3) . .
F2D K1 N4 Co1 -108.4(5) 1_545 .
C31 K1 N4 Co1 -11.13(14) . .
F17 K1 N4 Co1 -58.47(13) . .
C20 K1 N4 Co1 139.9(3) . .
F2 K1 N4 Co1 -84.9(2) 1_545 .
F12 K1 N4 Co1 90.42(15) . .
N6 K1 N4 Co1 4.02(11) . .
C19 K1 N4 Co1 176.0(2) . .
C36 K1 N4 Co1 162.54(16) . .
C35 K1 N4 Co1 167.4(2) . .
C30 K1 N4 Co1 4.05(16) . .
N3 Co1 N5 C23 -115(3) . .
N2 Co1 N5 C23 10.7(4) . .
N6 Co1 N5 C23 173.3(4) . .
N4 Co1 N5 C23 -96.9(4) . .
N1 Co1 N5 C23 86.0(4) . .
N3 Co1 N5 C27 71(3) . .
N2 Co1 N5 C27 -163.6(3) . .
N6 Co1 N5 C27 -1.0(3) . .
N4 Co1 N5 C27 88.8(3) . .
N1 Co1 N5 C27 -88.2(3) . .
N5 Co1 N6 C31 -178.8(5) . .
N3 Co1 N6 C31 4.7(5) . .
N2 Co1 N6 C31 -111.9(6) . .
N4 Co1 N6 C31 82.3(5) . .
N1 Co1 N6 C31 -90.4(5) . .
N5 Co1 N6 C28 5.8(3) . .
N3 Co1 N6 C28 -170.7(3) . .
N2 Co1 N6 C28 72.6(6) . .
N4 Co1 N6 C28 -93.2(3) . .
N1 Co1 N6 C28 94.1(3) . .
N5 Co1 N6 K1 103.91(15) . .
N3 Co1 N6 K1 -72.57(16) . .
N2 Co1 N6 K1 170.7(4) . .
N4 Co1 N6 K1 4.99(14) . .
N1 Co1 N6 K1 -167.75(15) . .
F2D K1 N6 C31 -44.7(8) 1_545 .
F17 K1 N6 C31 -52.2(3) . .
C20 K1 N6 C31 -162.5(3) . .
F2 K1 N6 C31 -17.7(3) 1_545 .
N4 K1 N6 C31 -144.2(3) . .
F12 K1 N6 C31 151.4(3) . .
C19 K1 N6 C31 -149.8(3) . .
C36 K1 N6 C31 101.4(5) . .
C35 K1 N6 C31 51.1(4) . .
C30 K1 N6 C31 35.8(3) . .
F2D K1 N6 C28 -149.7(8) 1_545 .
C31 K1 N6 C28 -105.1(4) . .
F17 K1 N6 C28 -157.2(3) . .
C20 K1 N6 C28 92.5(3) . .
F2 K1 N6 C28 -122.8(3) 1_545 .
N4 K1 N6 C28 110.7(3) . .
F12 K1 N6 C28 46.3(3) . .
C19 K1 N6 C28 105.2(3) . .
C36 K1 N6 C28 -3.6(6) . .
C35 K1 N6 C28 -54.0(4) . .
C30 K1 N6 C28 -69.2(3) . .
F2D K1 N6 Co1 95.5(8) 1_545 .
C31 K1 N6 Co1 140.1(4) . .
F17 K1 N6 Co1 87.97(15) . .
C20 K1 N6 Co1 -22.32(15) . .
F2 K1 N6 Co1 122.40(18) 1_545 .
N4 K1 N6 Co1 -4.07(11) . .
F12 K1 N6 Co1 -68.50(13) . .
C19 K1 N6 Co1 -9.65(18) . .
C36 K1 N6 Co1 -118.4(5) . .
C35 K1 N6 Co1 -168.8(2) . .
C30 K1 N6 Co1 176.0(2) . .
C5 N1 C1 C2 4.3(8) . .
Co1 N1 C1 C2 -174.6(4) . .
N1 C1 C2 C3 -6.1(9) . .
C1 C2 C3 C4 3.8(9) . .
C2 C3 C4 C5 -0.1(8) . .
C1 N1 C5 C4 -0.2(8) . .
Co1 N1 C5 C4 178.8(4) . .
C1 N1 C5 C6 179.9(4) . .
Co1 N1 C5 C6 -1.2(5) . .
C3 C4 C5 N1 -1.8(8) . .
C3 C4 C5 C6 178.1(5) . .
C9 N2 C6 C7 -0.4(6) . .
Co1 N2 C6 C7 175.2(4) . .
C9 N2 C6 C5 177.7(4) . .
Co1 N2 C6 C5 -6.6(5) . .
N1 C5 C6 N2 5.2(6) . .
C4 C5 C6 N2 -174.8(5) . .
N1 C5 C6 C7 -177.2(6) . .
C4 C5 C6 C7 2.9(9) . .
N2 C6 C7 C8 1.5(6) . .
C5 C6 C7 C8 -176.3(5) . .
N2 C6 C7 C10 178.6(7) . .
C5 C6 C7 C10 0.8(11) . .
C6 C7 C8 C9 -1.8(6) . .
C10 C7 C8 C9 -179.1(7) . .
C6 N2 C9 C8 -0.9(6) . .
Co1 N2 C9 C8 -174.9(4) . .
C6 N2 C9 C11 179.8(4) . .
Co1 N2 C9 C11 5.8(7) . .
C7 C8 C9 N2 1.7(6) . .
C7 C8 C9 C11 -179.0(5) . .
C6 C7 C10 F1 60.0(11) . .
C8 C7 C10 F1 -123.3(8) . .
C6 C7 C10 F2D -135.4(17) . .
C8 C7 C10 F2D 41.2(19) . .
C6 C7 C10 F2 -69.4(10) . .
C8 C7 C10 F2 107.2(8) . .
C6 C7 C10 F3D 121.7(18) . .
C8 C7 C10 F3D -61.7(18) . .
C6 C7 C10 F1D 16(3) . .
C8 C7 C10 F1D -168(2) . .
C6 C7 C10 F3 175.9(9) . .
C8 C7 C10 F3 -7.4(13) . .
F1 C10 F2 K1 136.0(5) . 1_565
F2D C10 F2 K1 2.0(15) . 1_565
F3D C10 F2 K1 55(5) . 1_565
F1D C10 F2 K1 127.7(15) . 1_565
F3 C10 F2 K1 21.2(10) . 1_565
C7 C10 F2 K1 -93.8(6) . 1_565
F1 C10 F2D K1 -99(4) . 1_565
F2 C10 F2D K1 -3(2) . 1_565
F3D C10 F2D K1 -165(3) . 1_565
F1D C10 F2D K1 -58(3) . 1_565
F3 C10 F2D K1 -157(4) . 1_565
C7 C10 F2D K1 103(2) . 1_565
N2 C9 C11 F5 -67.7(6) . .
C8 C9 C11 F5 113.1(6) . .
N2 C9 C11 F6 55.7(6) . .
C8 C9 C11 F6 -123.5(6) . .
N2 C9 C11 F4 174.3(4) . .
C8 C9 C11 F4 -5.0(7) . .
C16 N3 C12 C13 1.0(8) . .
Co1 N3 C12 C13 -171.4(5) . .
N3 C12 C13 C14 -0.7(9) . .
C12 C13 C14 C15 0.1(10) . .
C13 C14 C15 C16 0.1(9) . .
C12 N3 C16 C15 -0.8(8) . .
Co1 N3 C16 C15 172.2(4) . .
C12 N3 C16 C17 -178.2(4) . .
Co1 N3 C16 C17 -5.2(6) . .
C14 C15 C16 N3 0.2(9) . .
C14 C15 C16 C17 177.4(5) . .
C20 N4 C17 C18 -1.9(5) . .
Co1 N4 C17 C18 174.3(3) . .
K1 N4 C17 C18 70.8(4) . .
C20 N4 C17 C16 175.7(4) . .
Co1 N4 C17 C16 -8.1(5) . .
K1 N4 C17 C16 -111.6(4) . .
C20 N4 C17 K1 -72.7(3) . .
Co1 N4 C17 K1 103.5(2) . .
N3 C16 C17 N4 9.0(7) . .
C15 C16 C17 N4 -168.3(5) . .
N3 C16 C17 C18 -174.0(5) . .
C15 C16 C17 C18 8.6(9) . .
N3 C16 C17 K1 -70.2(5) . .
C15 C16 C17 K1 112.5(5) . .
F2D K1 C17 N4 -176.0(5) 1_545 .
C31 K1 C17 N4 -76.5(3) . .
F17 K1 C17 N4 -118.4(3) . .
C20 K1 C17 N4 40.6(3) . .
F2 K1 C17 N4 -157.9(3) 1_545 .
F12 K1 C17 N4 20.0(3) . .
N6 K1 C17 N4 -54.2(3) . .
C19 K1 C17 N4 80.4(3) . .
C36 K1 C17 N4 110.9(3) . .
C35 K1 C17 N4 131.9(3) . .
C30 K1 C17 N4 -70.7(3) . .
F2D K1 C17 C18 68.1(6) 1_545 .
C31 K1 C17 C18 167.7(3) . .
F17 K1 C17 C18 125.8(3) . .
C20 K1 C17 C18 -75.2(3) . .
F2 K1 C17 C18 86.2(3) 1_545 .
N4 K1 C17 C18 -115.9(4) . .
F12 K1 C17 C18 -95.8(3) . .
N6 K1 C17 C18 -170.1(3) . .
C19 K1 C17 C18 -35.4(3) . .
C36 K1 C17 C18 -5.0(3) . .
C35 K1 C17 C18 16.0(4) . .
C30 K1 C17 C18 173.5(3) . .
F2D K1 C17 C16 -65.3(6) 1_545 .
C31 K1 C17 C16 34.3(3) . .
F17 K1 C17 C16 -7.6(3) . .
C20 K1 C17 C16 151.4(4) . .
F2 K1 C17 C16 -47.2(4) 1_545 .
N4 K1 C17 C16 110.7(5) . .
F12 K1 C17 C16 130.7(3) . .
N6 K1 C17 C16 56.5(3) . .
C19 K1 C17 C16 -168.9(4) . .
C36 K1 C17 C16 -138.4(3) . .
C35 K1 C17 C16 -117.4(4) . .
C30 K1 C17 C16 40.0(4) . .
N4 C17 C18 C19 1.0(6) . .
C16 C17 C18 C19 -176.1(5) . .
K1 C17 C18 C19 64.1(4) . .
N4 C17 C18 C21 -179.9(6) . .
C16 C17 C18 C21 3.0(10) . .
K1 C17 C18 C21 -116.8(6) . .
N4 C17 C18 K1 -63.1(3) . .
C16 C17 C18 K1 119.8(6) . .
F2D K1 C18 C19 137.2(6) 1_545 .
C31 K1 C18 C19 -127.3(3) . .
F17 K1 C18 C19 -161.9(3) . .
C20 K1 C18 C19 -38.6(3) . .
F2 K1 C18 C19 145.1(3) 1_545 .
N4 K1 C18 C19 -79.4(3) . .
F12 K1 C18 C19 -32.4(3) . .
N6 K1 C18 C19 -104.4(3) . .
C36 K1 C18 C19 61.7(3) . .
C35 K1 C18 C19 77.6(3) . .
C30 K1 C18 C19 -122.9(3) . .
F2D K1 C18 C17 -108.8(6) 1_545 .
C31 K1 C18 C17 -13.3(3) . .
F17 K1 C18 C17 -47.9(3) . .
C20 K1 C18 C17 75.4(3) . .
F2 K1 C18 C17 -100.9(3) 1_545 .
N4 K1 C18 C17 34.6(2) . .
F12 K1 C18 C17 81.6(3) . .
N6 K1 C18 C17 9.6(3) . .
C19 K1 C18 C17 114.0(4) . .
C36 K1 C18 C17 175.7(3) . .
C35 K1 C18 C17 -168.4(3) . .
C30 K1 C18 C17 -8.9(4) . .
F2D K1 C18 C21 19.8(7) 1_545 .
C31 K1 C18 C21 115.3(4) . .
F17 K1 C18 C21 80.7(4) . .
C20 K1 C18 C21 -156.0(5) . .
F2 K1 C18 C21 27.7(5) 1_545 .
N4 K1 C18 C21 163.2(5) . .
F12 K1 C18 C21 -149.7(4) . .
N6 K1 C18 C21 138.2(4) . .
C19 K1 C18 C21 -117.4(6) . .
C36 K1 C18 C21 -55.7(5) . .
C35 K1 C18 C21 -39.8(5) . .
C30 K1 C18 C21 119.7(4) . .
C17 C18 C19 C20 0.4(6) . .
C21 C18 C19 C20 -178.8(6) . .
K1 C18 C19 C20 67.3(4) . .
C17 C18 C19 K1 -66.9(4) . .
C21 C18 C19 K1 113.9(6) . .
F2D K1 C19 C20 -152.2(7) 1_545 .
C31 K1 C19 C20 -45.9(4) . .
F17 K1 C19 C20 -91.8(3) . .
F2 K1 C19 C20 -151.8(3) 1_545 .
N4 K1 C19 C20 -37.3(3) . .
F12 K1 C19 C20 34.0(3) . .
N6 K1 C19 C20 -30.1(3) . .
C36 K1 C19 C20 131.8(3) . .
C35 K1 C19 C20 138.3(3) . .
C30 K1 C19 C20 -23.4(5) . .
F2D K1 C19 C18 -42.1(7) 1_545 .
C31 K1 C19 C18 64.2(4) . .
F17 K1 C19 C18 18.3(3) . .
C20 K1 C19 C18 110.1(5) . .
F2 K1 C19 C18 -41.7(4) 1_545 .
N4 K1 C19 C18 72.8(3) . .
F12 K1 C19 C18 144.1(3) . .
N6 K1 C19 C18 80.0(3) . .
C36 K1 C19 C18 -118.2(3) . .
C35 K1 C19 C18 -111.7(3) . .
C30 K1 C19 C18 86.6(4) . .
C18 C19 C20 N4 -1.6(6) . .
K1 C19 C20 N4 76.3(4) . .
C18 C19 C20 C22 -176.6(5) . .
K1 C19 C20 C22 -98.6(5) . .
C18 C19 C20 K1 -77.9(4) . .
C17 N4 C20 C19 2.2(6) . .
Co1 N4 C20 C19 -172.3(4) . .
K1 N4 C20 C19 -79.8(4) . .
C17 N4 C20 C22 177.3(5) . .
Co1 N4 C20 C22 2.8(8) . .
K1 N4 C20 C22 95.3(5) . .
C17 N4 C20 K1 81.9(3) . .
Co1 N4 C20 K1 -92.5(4) . .
F2D K1 C20 C19 32.0(7) 1_545 .
C31 K1 C20 C19 142.3(3) . .
F17 K1 C20 C19 94.0(3) . .
F2 K1 C20 C19 43.0(4) 1_545 .
N4 K1 C20 C19 112.4(5) . .
F12 K1 C20 C19 -134.6(4) . .
N6 K1 C20 C19 150.3(3) . .
C36 K1 C20 C19 -49.0(3) . .
C35 K1 C20 C19 -51.2(4) . .
C30 K1 C20 C19 164.6(3) . .
F2D K1 C20 N4 -80.4(7) 1_545 .
C31 K1 C20 N4 30.0(3) . .
F17 K1 C20 N4 -18.3(3) . .
F2 K1 C20 N4 -69.4(4) 1_545 .
F12 K1 C20 N4 113.1(3) . .
N6 K1 C20 N4 38.0(3) . .
C19 K1 C20 N4 -112.4(5) . .
C36 K1 C20 N4 -161.4(3) . .
C35 K1 C20 N4 -163.6(3) . .
C30 K1 C20 N4 52.3(3) . .
F2D K1 C20 C22 157.4(7) 1_545 .
C31 K1 C20 C22 -92.2(3) . .
F17 K1 C20 C22 -140.5(3) . .
F2 K1 C20 C22 168.4(3) 1_545 .
N4 K1 C20 C22 -122.2(5) . .
F12 K1 C20 C22 -9.1(3) . .
N6 K1 C20 C22 -84.2(3) . .
C19 K1 C20 C22 125.4(5) . .
C36 K1 C20 C22 76.4(3) . .
C35 K1 C20 C22 74.2(4) . .
C30 K1 C20 C22 -69.9(3) . .
C19 C18 C21 F8 107.7(7) . .
C17 C18 C21 F8 -71.3(8) . .
K1 C18 C21 F8 -167.0(4) . .
C19 C18 C21 F7 -131.3(6) . .
C17 C18 C21 F7 49.8(10) . .
K1 C18 C21 F7 -46.0(8) . .
C19 C18 C21 F9 -13.2(9) . .
C17 C18 C21 F9 167.8(6) . .
K1 C18 C21 F9 72.1(6) . .
K1 F12 C22 F11 -142.7(3) . .
K1 F12 C22 F10 104.3(3) . .
K1 F12 C22 C20 -15.5(4) . .
C19 C20 C22 F11 -132.3(6) . .
N4 C20 C22 F11 53.3(8) . .
K1 C20 C22 F11 137.2(4) . .
C19 C20 C22 F10 -10.5(8) . .
N4 C20 C22 F10 175.2(5) . .
K1 C20 C22 F10 -101.0(4) . .
C19 C20 C22 F12 106.5(6) . .
N4 C20 C22 F12 -67.8(6) . .
K1 C20 C22 F12 16.0(4) . .
C27 N5 C23 C24 1.0(8) . .
Co1 N5 C23 C24 -173.1(4) . .
N5 C23 C24 C25 -0.3(8) . .
C23 C24 C25 C26 0.2(8) . .
C24 C25 C26 C27 -0.7(8) . .
C23 N5 C27 C26 -1.5(7) . .
Co1 N5 C27 C26 173.0(3) . .
C23 N5 C27 C28 -178.3(4) . .
Co1 N5 C27 C28 -3.7(5) . .
C25 C26 C27 N5 1.4(7) . .
C25 C26 C27 C28 177.9(5) . .
C31 N6 C28 C29 -3.3(5) . .
Co1 N6 C28 C29 173.8(3) . .
K1 N6 C28 C29 68.2(4) . .
C31 N6 C28 C27 173.4(4) . .
Co1 N6 C28 C27 -9.5(5) . .
K1 N6 C28 C27 -115.2(4) . .
C31 N6 C28 K1 -71.4(3) . .
Co1 N6 C28 K1 105.7(2) . .
N5 C27 C28 N6 8.9(6) . .
C26 C27 C28 N6 -167.7(4) . .
N5 C27 C28 C29 -175.4(5) . .
C26 C27 C28 C29 8.0(8) . .
N5 C27 C28 K1 -65.8(5) . .
C26 C27 C28 K1 117.5(5) . .
F2D K1 C28 N6 41.8(11) 1_545 .
C31 K1 C28 N6 42.5(3) . .
F17 K1 C28 N6 19.8(3) . .
C20 K1 C28 N6 -83.9(3) . .
F2 K1 C28 N6 66.4(3) 1_545 .
N4 K1 C28 N6 -59.5(3) . .
F12 K1 C28 N6 -125.1(3) . .
C19 K1 C28 N6 -81.4(3) . .
C36 K1 C28 N6 178.3(3) . .
C35 K1 C28 N6 145.3(3) . .
C30 K1 C28 N6 82.9(3) . .
F2D K1 C28 C29 -76.3(11) 1_545 .
C31 K1 C28 C29 -75.6(3) . .
F17 K1 C28 C29 -98.3(3) . .
C20 K1 C28 C29 157.9(3) . .
F2 K1 C28 C29 -51.8(3) 1_545 .
N4 K1 C28 C29 -177.6(3) . .
F12 K1 C28 C29 116.8(3) . .
N6 K1 C28 C29 -118.1(4) . .
C19 K1 C28 C29 160.5(3) . .
C36 K1 C28 C29 60.1(4) . .
C35 K1 C28 C29 27.1(3) . .
C30 K1 C28 C29 -35.2(3) . .
F2D K1 C28 C27 147.4(11) 1_545 .
C31 K1 C28 C27 148.1(5) . .
F17 K1 C28 C27 125.4(4) . .
C20 K1 C28 C27 21.7(4) . .
F2 K1 C28 C27 172.0(4) 1_545 .
N4 K1 C28 C27 46.1(4) . .
F12 K1 C28 C27 -19.5(3) . .
N6 K1 C28 C27 105.6(5) . .
C19 K1 C28 C27 24.3(4) . .
C36 K1 C28 C27 -76.1(5) . .
C35 K1 C28 C27 -109.1(4) . .
C30 K1 C28 C27 -171.4(5) . .
N6 C28 C29 C30 3.0(6) . .
C27 C28 C29 C30 -172.9(5) . .
K1 C28 C29 C30 61.0(3) . .
N6 C28 C29 C32 -176.7(5) . .
C27 C28 C29 C32 7.4(9) . .
K1 C28 C29 C32 -118.8(5) . .
N6 C28 C29 K1 -58.0(3) . .
C27 C28 C29 K1 126.1(5) . .
F2D K1 C29 C28 124.5(9) 1_545 .
C31 K1 C29 C28 75.3(3) . .
F17 K1 C29 C28 79.3(3) . .
C20 K1 C29 C28 -22.6(3) . .
F2 K1 C29 C28 135.1(3) 1_545 .
N4 K1 C29 C28 2.3(3) . .
F12 K1 C29 C28 -53.3(3) . .
N6 K1 C29 C28 33.6(2) . .
C19 K1 C29 C28 -24.3(3) . .
C36 K1 C29 C28 -135.5(3) . .
C35 K1 C29 C28 -158.3(3) . .
C30 K1 C29 C28 115.2(4) . .
F2D K1 C29 C30 9.2(9) 1_545 .
C31 K1 C29 C30 -39.9(3) . .
F17 K1 C29 C30 -36.0(3) . .
C20 K1 C29 C30 -137.8(3) . .
F2 K1 C29 C30 19.8(3) 1_545 .
N4 K1 C29 C30 -113.0(3) . .
F12 K1 C29 C30 -168.6(3) . .
N6 K1 C29 C30 -81.7(3) . .
C19 K1 C29 C30 -139.5(3) . .
C36 K1 C29 C30 109.2(3) . .
C35 K1 C29 C30 86.4(3) . .
F2D K1 C29 C32 -106.8(9) 1_545 .
C31 K1 C29 C32 -156.0(5) . .
F17 K1 C29 C32 -152.0(4) . .
C20 K1 C29 C32 106.2(4) . .
F2 K1 C29 C32 -96.2(4) 1_545 .
N4 K1 C29 C32 131.0(4) . .
F12 K1 C29 C32 75.4(4) . .
N6 K1 C29 C32 162.3(5) . .
C19 K1 C29 C32 104.4(4) . .
C36 K1 C29 C32 -6.8(5) . .
C35 K1 C29 C32 -29.6(4) . .
C30 K1 C29 C32 -116.0(6) . .
C28 C29 C30 C31 -1.5(5) . .
C32 C29 C30 C31 178.3(5) . .
K1 C29 C30 C31 65.2(3) . .
C28 C29 C30 K1 -66.7(4) . .
C32 C29 C30 K1 113.1(5) . .
F2D K1 C30 C31 79.6(7) 1_545 .
F17 K1 C30 C31 32.7(3) . .
C20 K1 C30 C31 -58.5(3) . .
F2 K1 C30 C31 91.7(3) 1_545 .
N4 K1 C30 C31 -37.4(3) . .
F12 K1 C30 C31 -97.1(3) . .
N6 K1 C30 C31 -37.3(3) . .
C19 K1 C30 C31 -46.9(4) . .
C36 K1 C30 C31 164.7(3) . .
C35 K1 C30 C31 151.1(3) . .
F2D K1 C30 C29 -172.6(7) 1_545 .
C31 K1 C30 C29 107.9(5) . .
F17 K1 C30 C29 140.5(3) . .
C20 K1 C30 C29 49.4(4) . .
F2 K1 C30 C29 -160.5(3) 1_545 .
N4 K1 C30 C29 70.5(3) . .
F12 K1 C30 C29 10.8(3) . .
N6 K1 C30 C29 70.5(3) . .
C19 K1 C30 C29 60.9(4) . .
C36 K1 C30 C29 -87.5(4) . .
C35 K1 C30 C29 -101.0(3) . .
C29 C30 C31 N6 -0.6(6) . .
K1 C30 C31 N6 80.7(3) . .
C29 C30 C31 C33 -179.4(5) . .
K1 C30 C31 C33 -98.2(5) . .
C29 C30 C31 K1 -81.3(4) . .
C28 N6 C31 C30 2.4(5) . .
Co1 N6 C31 C30 -173.4(4) . .
K1 N6 C31 C30 -84.6(4) . .
C28 N6 C31 C33 -178.7(4) . .
Co1 N6 C31 C33 5.6(8) . .
K1 N6 C31 C33 94.3(4) . .
C28 N6 C31 K1 87.0(3) . .
Co1 N6 C31 K1 -88.7(4) . .
F2D K1 C31 C30 -105.9(7) 1_545 .
F17 K1 C31 C30 -137.1(4) . .
C20 K1 C31 C30 130.5(3) . .
F2 K1 C31 C30 -84.5(3) 1_545 .
N4 K1 C31 C30 143.4(3) . .
F12 K1 C31 C30 85.1(3) . .
N6 K1 C31 C30 112.5(4) . .
C19 K1 C31 C30 149.3(3) . .
C36 K1 C31 C30 -25.9(5) . .
C35 K1 C31 C30 -35.7(4) . .
F2D K1 C31 N6 141.6(7) 1_545 .
F17 K1 C31 N6 110.4(3) . .
C20 K1 C31 N6 18.0(3) . .
F2 K1 C31 N6 163.0(3) 1_545 .
N4 K1 C31 N6 30.9(3) . .
F12 K1 C31 N6 -27.4(3) . .
C19 K1 C31 N6 36.8(4) . .
C36 K1 C31 N6 -138.4(3) . .
C35 K1 C31 N6 -148.2(3) . .
C30 K1 C31 N6 -112.5(4) . .
F2D K1 C31 C33 21.3(8) 1_545 .
F17 K1 C31 C33 -9.9(3) . .
C20 K1 C31 C33 -102.3(3) . .
F2 K1 C31 C33 42.7(3) 1_545 .
N4 K1 C31 C33 -89.4(3) . .
F12 K1 C31 C33 -147.7(3) . .
N6 K1 C31 C33 -120.3(5) . .
C19 K1 C31 C33 -83.5(3) . .
C36 K1 C31 C33 101.4(4) . .
C35 K1 C31 C33 91.6(4) . .
C30 K1 C31 C33 127.2(5) . .
C28 C29 C32 F15 166.4(5) . .
C30 C29 C32 F15 -13.4(7) . .
K1 C29 C32 F15 68.5(5) . .
C28 C29 C32 F13 -71.6(7) . .
C30 C29 C32 F13 108.6(6) . .
K1 C29 C32 F13 -169.5(3) . .
C28 C29 C32 F14 47.1(7) . .
C30 C29 C32 F14 -132.6(5) . .
K1 C29 C32 F14 -50.8(6) . .
K1 F17 C33 F18 -142.5(3) . .
K1 F17 C33 F16 104.5(3) . .
K1 F17 C33 C31 -17.2(4) . .
C30 C31 C33 F18 -128.6(5) . .
N6 C31 C33 F18 52.7(7) . .
K1 C31 C33 F18 138.1(4) . .
C30 C31 C33 F16 -8.8(7) . .
N6 C31 C33 F16 172.4(4) . .
K1 C31 C33 F16 -102.2(4) . .
C30 C31 C33 F17 110.7(6) . .
N6 C31 C33 F17 -68.1(6) . .
K1 C31 C33 F17 17.3(4) . .
C30 C31 C33 K1 93.4(5) . .
N6 C31 C33 K1 -85.4(4) . .
F2D K1 C33 F18 114.0(9) 1_545 .
C31 K1 C33 F18 -87.7(6) . .
F17 K1 C33 F18 73.4(6) . .
C20 K1 C33 F18 -2.0(6) . .
F2 K1 C33 F18 140.3(6) 1_545 .
N4 K1 C33 F18 -0.2(6) . .
F12 K1 C33 F18 -51.2(6) . .
N6 K1 C33 F18 -54.2(5) . .
C19 K1 C33 F18 24.1(6) . .
C36 K1 C33 F18 151.5(5) . .
C35 K1 C33 F18 166.0(5) . .
C30 K1 C33 F18 -116.7(6) . .
F2D K1 C33 F16 -56.7(8) 1_545 .
C31 K1 C33 F16 101.7(5) . .
F17 K1 C33 F16 -97.2(4) . .
C20 K1 C33 F16 -172.7(3) . .
F2 K1 C33 F16 -30.3(3) 1_545 .
N4 K1 C33 F16 -170.8(4) . .
F12 K1 C33 F16 138.2(3) . .
N6 K1 C33 F16 135.1(4) . .
C19 K1 C33 F16 -146.5(3) . .
C36 K1 C33 F16 -19.1(5) . .
C35 K1 C33 F16 -4.7(4) . .
C30 K1 C33 F16 72.7(4) . .
F2D K1 C33 F17 40.5(7) 1_545 .
C31 K1 C33 F17 -161.1(5) . .
C20 K1 C33 F17 -75.5(3) . .
F2 K1 C33 F17 66.8(3) 1_545 .
N4 K1 C33 F17 -73.6(3) . .
F12 K1 C33 F17 -124.6(3) . .
N6 K1 C33 F17 -127.7(3) . .
C19 K1 C33 F17 -49.3(3) . .
C36 K1 C33 F17 78.1(4) . .
C35 K1 C33 F17 92.5(3) . .
C30 K1 C33 F17 169.9(4) . .
F2D K1 C33 C31 -158.4(8) 1_545 .
F17 K1 C33 C31 161.1(5) . .
C20 K1 C33 C31 85.6(3) . .
F2 K1 C33 C31 -132.0(4) 1_545 .
N4 K1 C33 C31 87.5(3) . .
F12 K1 C33 C31 36.5(3) . .
N6 K1 C33 C31 33.4(3) . .
C19 K1 C33 C31 111.8(3) . .
C36 K1 C33 C31 -120.8(4) . .
C35 K1 C33 C31 -106.4(3) . .
C30 K1 C33 C31 -29.0(3) . .
F2D K1 C34 C35 -47.3(6) 1_545 .
C31 K1 C34 C35 -145.5(4) . .
F17 K1 C34 C35 -95.7(4) . .
C20 K1 C34 C35 78.4(4) . .
F2 K1 C34 C35 -70.9(4) 1_545 .
N4 K1 C34 C35 95.3(6) . .
F12 K1 C34 C35 114.3(4) . .
N6 K1 C34 C35 -169.1(4) . .
C19 K1 C34 C35 46.7(4) . .
C36 K1 C34 C35 29.5(4) . .
C30 K1 C34 C35 -153.4(4) . .
F2D K1 C34 C39 -169.2(6) 1_545 .
C31 K1 C34 C39 92.7(4) . .
F17 K1 C34 C39 142.5(3) . .
C20 K1 C34 C39 -43.5(5) . .
F2 K1 C34 C39 167.2(4) 1_545 .
N4 K1 C34 C39 -26.6(7) . .
F12 K1 C34 C39 -7.6(4) . .
N6 K1 C34 C39 69.0(4) . .
C19 K1 C34 C39 -75.1(4) . .
C36 K1 C34 C39 -92.4(4) . .
C35 K1 C34 C39 -121.9(6) . .
C30 K1 C34 C39 84.8(4) . .
F2D K1 C34 C40 70.5(7) 1_545 .
C31 K1 C34 C40 -27.6(5) . .
F17 K1 C34 C40 22.2(6) . .
C20 K1 C34 C40 -163.7(5) . .
F2 K1 C34 C40 46.9(5) 1_545 .
N4 K1 C34 C40 -146.9(5) . .
F12 K1 C34 C40 -127.9(5) . .
N6 K1 C34 C40 -51.2(5) . .
C19 K1 C34 C40 164.6(5) . .
C36 K1 C34 C40 147.3(6) . .
C35 K1 C34 C40 117.8(7) . .
C30 K1 C34 C40 -35.5(5) . .
C39 C34 C35 C36 0.5(9) . .
C40 C34 C35 C36 -177.9(6) . .
K1 C34 C35 C36 -69.4(5) . .
C39 C34 C35 K1 70.0(5) . .
C40 C34 C35 K1 -108.4(6) . .
F2D K1 C35 C36 -105.6(7) 1_545 .
C31 K1 C35 C36 168.7(4) . .
F17 K1 C35 C36 -133.9(4) . .
C20 K1 C35 C36 5.1(5) . .
F2 K1 C35 C36 -135.0(4) 1_545 .
N4 K1 C35 C36 -9.5(6) . .
F12 K1 C35 C36 54.0(4) . .
N6 K1 C35 C36 143.1(4) . .
C19 K1 C35 C36 -15.5(4) . .
C30 K1 C35 C36 153.7(4) . .
F2D K1 C35 C34 128.2(7) 1_545 .
C31 K1 C35 C34 42.6(4) . .
F17 K1 C35 C34 100.0(4) . .
C20 K1 C35 C34 -121.0(4) . .
F2 K1 C35 C34 98.8(4) 1_545 .
N4 K1 C35 C34 -135.6(4) . .
F12 K1 C35 C34 -72.1(4) . .
N6 K1 C35 C34 16.9(5) . .
C19 K1 C35 C34 -141.7(4) . .
C36 K1 C35 C34 -126.1(6) . .
C30 K1 C35 C34 27.6(4) . .
C34 C35 C36 C37 0.5(9) . .
K1 C35 C36 C37 -72.0(5) . .
C34 C35 C36 K1 72.5(6) . .
F2D K1 C36 C35 67.0(7) 1_545 .
C31 K1 C36 C35 -18.9(6) . .
F17 K1 C36 C35 62.9(5) . .
C20 K1 C36 C35 -175.7(4) . .
F2 K1 C36 C35 39.8(4) 1_545 .
N4 K1 C36 C35 174.2(3) . .
F12 K1 C36 C35 -130.2(4) . .
N6 K1 C36 C35 -83.1(6) . .
C19 K1 C36 C35 165.1(4) . .
C30 K1 C36 C35 -32.4(4) . .
F2D K1 C36 C37 -170.1(8) 1_545 .
C31 K1 C36 C37 104.0(5) . .
F17 K1 C36 C37 -174.2(3) . .
C20 K1 C36 C37 -52.8(4) . .
F2 K1 C36 C37 162.7(4) 1_545 .
N4 K1 C36 C37 -62.9(4) . .
F12 K1 C36 C37 -7.3(4) . .
N6 K1 C36 C37 39.8(7) . .
C19 K1 C36 C37 -72.0(4) . .
C35 K1 C36 C37 122.9(6) . .
C30 K1 C36 C37 90.5(4) . .
C35 C36 C37 C38 -1.2(9) . .
K1 C36 C37 C38 -71.9(5) . .
C35 C36 C37 K1 70.7(5) . .
F2D K1 C37 C38 133.2(8) 1_545 .
C31 K1 C37 C38 4.3(6) . .
F17 K1 C37 C38 135.7(5) . .
C20 K1 C37 C38 -108.3(4) . .
F2 K1 C37 C38 105.6(4) 1_545 .
N4 K1 C37 C38 -107.9(4) . .
F12 K1 C37 C38 -64.4(4) . .
N6 K1 C37 C38 -38.0(5) . .
C19 K1 C37 C38 -132.7(4) . .
C36 K1 C37 C38 123.4(6) . .
C35 K1 C37 C38 92.4(5) . .
C30 K1 C37 C38 16.1(5) . .
F2D K1 C37 C36 9.8(8) 1_545 .
C31 K1 C37 C36 -119.1(4) . .
F17 K1 C37 C36 12.3(7) . .
C20 K1 C37 C36 128.3(4) . .
F2 K1 C37 C36 -17.8(5) 1_545 .
N4 K1 C37 C36 128.7(4) . .
F12 K1 C37 C36 172.2(4) . .
N6 K1 C37 C36 -161.4(4) . .
C19 K1 C37 C36 103.9(4) . .
C35 K1 C37 C36 -30.9(4) . .
C30 K1 C37 C36 -107.3(4) . .
C36 C37 C38 C39 0.8(9) . .
K1 C37 C38 C39 -66.8(5) . .
C36 C37 C38 K1 67.6(5) . .
F2D K1 C38 C37 -53.2(8) 1_545 .
C31 K1 C38 C37 -177.2(4) . .
F17 K1 C38 C37 -126.7(5) . .
C20 K1 C38 C37 71.4(4) . .
F2 K1 C38 C37 -82.3(4) 1_545 .
N4 K1 C38 C37 82.8(4) . .
F12 K1 C38 C37 105.4(4) . .
N6 K1 C38 C37 152.5(4) . .
C19 K1 C38 C37 45.8(4) . .
C36 K1 C38 C37 -31.2(4) . .
C35 K1 C38 C37 -64.9(4) . .
C30 K1 C38 C37 -166.4(4) . .
F2D K1 C38 C39 73.6(7) 1_545 .
C31 K1 C38 C39 -50.5(4) . .
F17 K1 C38 C39 0.1(7) . .
C20 K1 C38 C39 -161.9(4) . .
F2 K1 C38 C39 44.4(4) 1_545 .
N4 K1 C38 C39 -150.4(3) . .
F12 K1 C38 C39 -127.9(4) . .
N6 K1 C38 C39 -80.8(4) . .
C19 K1 C38 C39 172.5(4) . .
C36 K1 C38 C39 95.5(4) . .
C35 K1 C38 C39 61.9(4) . .
C30 K1 C38 C39 -39.7(4) . .
C37 C38 C39 C34 0.2(9) . .
K1 C38 C39 C34 -63.5(5) . .
C37 C38 C39 K1 63.8(5) . .
C35 C34 C39 C38 -0.9(9) . .
C40 C34 C39 C38 177.5(6) . .
K1 C34 C39 C38 64.5(5) . .
C35 C34 C39 K1 -65.4(5) . .
C40 C34 C39 K1 113.0(6) . .
F2D K1 C39 C38 -115.7(6) 1_545 .
C31 K1 C39 C38 137.8(4) . .
F17 K1 C39 C38 -180.0(3) . .
C20 K1 C39 C38 20.1(4) . .
F2 K1 C39 C38 -139.0(4) 1_545 .
N4 K1 C39 C38 39.8(4) . .
F12 K1 C39 C38 45.3(4) . .
N6 K1 C39 C38 110.3(4) . .
C19 K1 C39 C38 -8.4(4) . .
C36 K1 C39 C38 -62.2(4) . .
C35 K1 C39 C38 -95.6(4) . .
C30 K1 C39 C38 140.7(4) . .
F2D K1 C39 C34 11.4(7) 1_545 .
C31 K1 C39 C34 -95.2(4) . .
F17 K1 C39 C34 -52.9(4) . .
C20 K1 C39 C34 147.2(4) . .
F2 K1 C39 C34 -12.0(4) 1_545 .
N4 K1 C39 C34 166.8(3) . .
F12 K1 C39 C34 172.3(4) . .
N6 K1 C39 C34 -122.7(4) . .
C19 K1 C39 C34 118.7(4) . .
C36 K1 C39 C34 64.8(4) . .
C35 K1 C39 C34 31.5(4) . .
C30 K1 C39 C34 -92.3(4) . .
C6S C1S C2S C3S 0.0 . .
C7S C1S C2S C3S 179(2) . .
C1S C2S C3S C4S 0.0 . .
C2S C3S C4S C5S 0.0 . .
C3S C4S C5S C6S 0.0 . .
C4S C5S C6S C1S 0.0 . .
C2S C1S C6S C5S 0.0 . .
C7S C1S C6S C5S -179(2) . .
