#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:49:12 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178583 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/94/4069428.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_4069428
loop_
_publ_author_name
'Kunz, Kerstin'
'Bolte, Michael'
'Lerner, Hans-Wolfram'
'Wagner, Matthias'
_publ_section_title
;
 Photochemistry of Cymantrenyl Scorpionates: Formation of a Novel Tritopic
 Cyclopentadienyl/Scorpionate Hybrid Ligand
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              3079
_journal_paper_doi               10.1021/om900190r
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C68 H74 B4 K4 Mn2 N24 O10'
_chemical_formula_weight         1697.03
_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                103.277(13)
_cell_angle_beta                 95.658(12)
_cell_angle_gamma                108.072(12)
_cell_formula_units_Z            1
_cell_length_a                   10.3852(16)
_cell_length_b                   11.819(2)
_cell_length_c                   17.954(3)
_cell_measurement_reflns_used    7626
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.2
_cell_measurement_theta_min      3.1
_cell_volume                     2004.4(6)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997) '
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990) '
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2858
_diffrn_reflns_av_sigmaI/netI    0.2352
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27650
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  0.9929
_exptl_absorpt_correction_T_min  0.9767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS (Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         7069
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.2168
_refine_ls_R_factor_gt           0.1048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1115P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2256
_refine_ls_wR_factor_ref         0.2846
_reflns_number_gt                2931
_reflns_number_total             7069
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om900190r_si_001.cif
_cod_data_source_block           wa567
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4069428
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.3363(2) 0.3511(2) 0.38773(13) 0.0500(6) Uani 1 1 d . . .
K2 K 1.0496(3) 0.8117(4) 0.85613(18) 0.1167(15) Uani 1 1 d . . .
Mn1 Mn 0.37368(13) 0.43878(13) 0.81513(9) 0.0410(4) Uani 1 1 d . A .
C1 C 0.2285(10) 0.3020(11) 0.7939(7) 0.062(3) Uani 1 1 d . . .
O1 O 0.1301(9) 0.2097(8) 0.7802(6) 0.105(4) Uani 1 1 d . . .
C2 C 0.3523(10) 0.4739(8) 0.9133(7) 0.047(2) Uani 1 1 d . . .
O2 O 0.3321(10) 0.4971(8) 0.9778(5) 0.079(3) Uani 1 1 d . . .
C3 C 0.4851(10) 0.3562(10) 0.8347(6) 0.053(3) Uani 1 1 d . . .
O3 O 0.5534(9) 0.2991(7) 0.8469(5) 0.078(2) Uani 1 1 d . . .
B1 B 0.2636(10) 0.3627(10) 0.6136(7) 0.042(3) Uani 1 1 d . . .
B2 B 0.6760(10) 0.6952(10) 0.8329(7) 0.049(3) Uani 1 1 d . . .
C11 C 0.3387(9) 0.4570(8) 0.6982(5) 0.043(2) Uani 1 1 d . A .
C12 C 0.4820(7) 0.5055(8) 0.7299(5) 0.041(2) Uani 1 1 d . . .
H12 H 0.5477 0.4743 0.7077 0.049 Uiso 1 1 calc R A .
C13 C 0.5168(8) 0.6062(8) 0.7989(6) 0.039(2) Uani 1 1 d . A .
C14 C 0.3860(9) 0.6191(9) 0.8093(6) 0.046(2) Uani 1 1 d . . .
H14 H 0.3726 0.6779 0.8510 0.055 Uiso 1 1 calc R A .
C15 C 0.2802(9) 0.5321(9) 0.7489(6) 0.048(3) Uani 1 1 d . A .
H15 H 0.1857 0.5245 0.7427 0.057 Uiso 1 1 calc R . .
N21 N 0.2545(6) 0.4395(6) 0.5561(4) 0.0356(17) Uani 1 1 d . . .
N22 N 0.3688(7) 0.5349(7) 0.5520(5) 0.044(2) Uani 1 1 d . . .
C23 C 0.3244(10) 0.5875(9) 0.5018(6) 0.051(2) Uani 1 1 d . . .
H23 H 0.3819 0.6559 0.4875 0.061 Uiso 1 1 calc R . .
C24 C 0.1820(10) 0.5300(11) 0.4723(7) 0.059(3) Uani 1 1 d . . .
H24 H 0.1262 0.5509 0.4363 0.071 Uiso 1 1 calc R . .
C25 C 0.1431(9) 0.4369(10) 0.5077(5) 0.052(3) Uani 1 1 d . . .
H25 H 0.0524 0.3794 0.4998 0.063 Uiso 1 1 calc R . .
N31 N 0.1155(7) 0.2751(7) 0.6109(5) 0.048(2) Uani 1 1 d . . .
N32 N 0.0183(7) 0.3223(8) 0.6404(5) 0.059(2) Uani 1 1 d . . .
C33 C -0.0948(10) 0.2247(13) 0.6275(7) 0.075(4) Uani 1 1 d . . .
H33 H -0.1787 0.2294 0.6423 0.090 Uiso 1 1 calc R . .
C34 C -0.0790(10) 0.1156(11) 0.5906(8) 0.071(4) Uani 1 1 d . . .
H34 H -0.1463 0.0349 0.5750 0.086 Uiso 1 1 calc R . .
C35 C 0.0580(11) 0.1505(9) 0.5814(6) 0.055(3) Uani 1 1 d . . .
H35 H 0.1033 0.0965 0.5584 0.066 Uiso 1 1 calc R . .
N41 N 0.3467(7) 0.2750(7) 0.5819(5) 0.0408(18) Uani 1 1 d . . .
N42 N 0.3342(7) 0.2283(7) 0.5040(4) 0.0420(19) Uani 1 1 d . . .
C43 C 0.4024(9) 0.1474(9) 0.4977(7) 0.053(3) Uani 1 1 d . . .
H43 H 0.4114 0.0993 0.4496 0.063 Uiso 1 1 calc R . .
C44 C 0.4577(12) 0.1428(10) 0.5696(7) 0.062(3) Uani 1 1 d . . .
H44 H 0.5115 0.0944 0.5802 0.074 Uiso 1 1 calc R . .
C45 C 0.4180(11) 0.2236(9) 0.6228(7) 0.057(3) Uani 1 1 d . . .
H45 H 0.4370 0.2401 0.6778 0.068 Uiso 1 1 calc R . .
N51 N 0.7744(7) 0.6203(8) 0.8133(5) 0.052(2) Uani 1 1 d . A .
N52 N 0.8094(8) 0.5973(9) 0.7396(5) 0.059(2) Uani 1 1 d . . .
C53 C 0.8853(11) 0.5233(14) 0.7446(7) 0.075(4) Uani 1 1 d . A .
H53 H 0.9260 0.4916 0.7032 0.090 Uiso 1 1 calc R . .
C54 C 0.8966(12) 0.4995(13) 0.8146(7) 0.076(4) Uani 1 1 d . A .
H54 H 0.9453 0.4507 0.8309 0.091 Uiso 1 1 calc R . .
C55 C 0.8223(10) 0.5611(12) 0.8580(7) 0.069(3) Uani 1 1 d . A .
H55 H 0.8085 0.5610 0.9095 0.083 Uiso 1 1 calc R . .
N61 N 0.7143(8) 0.7558(7) 0.9211(5) 0.049(2) Uani 1 1 d . A .
N62 N 0.8500(9) 0.8303(10) 0.9546(6) 0.081(3) Uani 1 1 d . A .
C63 C 0.8527(12) 0.8698(11) 1.0283(7) 0.071(4) Uani 1 1 d . . .
H63 H 0.9337 0.9209 1.0652 0.085 Uiso 1 1 calc R A .
C64 C 0.7224(12) 0.8284(9) 1.0471(6) 0.056(3) Uani 1 1 d . A .
H64 H 0.6974 0.8454 1.0969 0.068 Uiso 1 1 calc R . .
C65 C 0.6387(10) 0.7578(9) 0.9778(5) 0.046(2) Uani 1 1 d . . .
H65 H 0.5422 0.7164 0.9706 0.055 Uiso 1 1 calc R A .
N71 N 0.7027(9) 0.7976(7) 0.7880(5) 0.053(2) Uani 1 1 d . . .
N72 N 0.8365(10) 0.8700(10) 0.7851(6) 0.080(3) Uani 1 1 d . . .
C73 C 0.8244(17) 0.9543(11) 0.7490(7) 0.088(5) Uani 1 1 d . . .
H73 H 0.8999 1.0167 0.7401 0.105 Uiso 1 1 calc R A .
C74 C 0.6848(18) 0.9383(11) 0.7258(7) 0.091(5) Uani 1 1 d . . .
H74 H 0.6485 0.9846 0.6982 0.109 Uiso 1 1 calc R . .
C75 C 0.6109(13) 0.8385(9) 0.7526(6) 0.060(3) Uani 1 1 d . . .
H75 H 0.5135 0.8053 0.7470 0.072 Uiso 1 1 calc R A .
O81 O 1.2281(18) 0.7730(19) 0.9594(10) 0.178(7) Uani 1 1 d . A .
C82 C 1.161(4) 0.707(3) 1.0216(17) 0.214(16) Uani 1 1 d . . .
H82A H 1.0603 0.6666 1.0047 0.256 Uiso 1 1 calc R A .
H82B H 1.2025 0.6455 1.0304 0.256 Uiso 1 1 calc R . .
C83 C 1.196(3) 0.815(3) 1.0940(12) 0.190(14) Uani 1 1 d . A .
H83A H 1.2300 0.7938 1.1408 0.228 Uiso 1 1 calc R . .
H83B H 1.1159 0.8411 1.1027 0.228 Uiso 1 1 calc R . .
C84 C 1.317(5) 0.919(2) 1.0718(13) 0.29(3) Uani 1 1 d . . .
H84A H 1.2946 0.9964 1.0794 0.352 Uiso 1 1 calc R A .
H84B H 1.4052 0.9382 1.1067 0.352 Uiso 1 1 calc R . .
C85 C 1.331(4) 0.879(3) 0.9941(16) 0.26(2) Uani 1 1 d . A .
H85A H 1.3286 0.9423 0.9667 0.313 Uiso 1 1 calc R . .
H85B H 1.4208 0.8662 0.9923 0.313 Uiso 1 1 calc R . .
O91 O 1.201(2) 0.9261(18) 0.7516(11) 0.156(6) Uiso 0.480(17) 1 d P A 1
C92 C 1.313(3) 0.926(2) 0.7459(14) 0.067(7) Uiso 0.480(17) 1 d P A 1
H92A H 1.3456 0.8882 0.7842 0.080 Uiso 0.480(17) 1 calc PR A 1
H92B H 1.3772 1.0122 0.7563 0.080 Uiso 0.480(17) 1 calc PR A 1
C93 C 1.310(3) 0.848(3) 0.6586(19) 0.102(11) Uiso 0.480(17) 1 d P A 1
H93A H 1.3841 0.8947 0.6354 0.123 Uiso 0.480(17) 1 calc PR A 1
H93B H 1.3198 0.7675 0.6585 0.123 Uiso 0.480(17) 1 calc PR A 1
C94 C 1.177(2) 0.8310(18) 0.6173(12) 0.131(6) Uiso 1 1 d . . .
H94A H 1.1868 0.8613 0.5704 0.157 Uiso 0.480(17) 1 calc PR A 1
H94B H 1.1198 0.7422 0.6008 0.157 Uiso 0.480(17) 1 calc PR A 1
H94C H 1.2295 0.8196 0.5746 0.157 Uiso 0.520(17) 1 calc PR A 2
H94D H 1.0809 0.8158 0.5941 0.157 Uiso 0.520(17) 1 calc PR A 2
C95 C 1.117(5) 0.899(4) 0.669(2) 0.129(14) Uiso 0.480(17) 1 d P A 1
H95A H 1.0185 0.8507 0.6655 0.155 Uiso 0.480(17) 1 calc PR A 1
H95B H 1.1221 0.9775 0.6557 0.155 Uiso 0.480(17) 1 calc PR A 1
O91' O 1.2179(16) 0.8153(15) 0.7446(9) 0.072(6) Uiso 0.520(17) 1 d P A 2
C92' C 1.201(2) 0.9261(18) 0.7516(11) 0.156(6) Uiso 0.520(17) 1 d P A 2
H92C H 1.2650 0.9905 0.7969 0.187 Uiso 0.520(17) 1 calc PR A 2
H92D H 1.1049 0.9203 0.7565 0.187 Uiso 0.520(17) 1 calc PR A 2
C93' C 1.237(6) 0.955(5) 0.667(3) 0.19(2) Uiso 0.520(17) 1 d P A 2
H93C H 1.1927 1.0110 0.6520 0.228 Uiso 0.520(17) 1 calc PR A 2
H93D H 1.3380 0.9892 0.6689 0.228 Uiso 0.520(17) 1 calc PR A 2
C95' C 1.181(3) 0.742(2) 0.6637(14) 0.073(7) Uiso 0.520(17) 1 d P A 2
H95C H 1.0895 0.6767 0.6540 0.087 Uiso 0.520(17) 1 calc PR A 2
H95D H 1.2500 0.7031 0.6501 0.087 Uiso 0.520(17) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N42 K1 N52 150.2(2) . 2_666
N42 K1 N22 85.0(2) . 2_666
N52 K1 N22 124.8(2) 2_666 2_666
N42 K1 C23 92.9(3) . .
N52 K1 C23 90.0(3) 2_666 .
N22 K1 C23 83.2(2) 2_666 .
N42 K1 N22 69.9(2) . .
N52 K1 N22 114.1(2) 2_666 .
N22 K1 N22 73.8(2) 2_666 .
C23 K1 N22 24.5(2) . .
N42 K1 N71 119.5(2) . 2_666
N52 K1 N71 57.2(3) 2_666 2_666
N22 K1 N71 107.6(2) 2_666 2_666
C23 K1 N71 146.1(3) . 2_666
N22 K1 N71 170.5(2) . 2_666
N42 K1 C75 100.8(3) . 2_666
N52 K1 C75 81.7(3) 2_666 2_666
N22 K1 C75 90.8(3) 2_666 2_666
C23 K1 C75 164.5(3) . 2_666
N22 K1 C75 162.3(3) . 2_666
N71 K1 C75 24.8(2) 2_666 2_666
N42 K1 C24 94.7(3) . .
N52 K1 C24 75.8(3) 2_666 .
N22 K1 C24 108.8(2) 2_666 .
C23 K1 C24 25.6(3) . .
N22 K1 C24 41.7(2) . .
N71 K1 C24 131.5(3) 2_666 .
C75 K1 C24 156.0(3) 2_666 .
N42 K1 N21 55.7(2) . .
N52 K1 N21 114.8(2) 2_666 .
N22 K1 N21 93.5(2) 2_666 .
C23 K1 N21 39.7(2) . .
N22 K1 N21 24.89(16) . .
N71 K1 N21 158.3(2) 2_666 .
C75 K1 N21 155.6(3) 2_666 .
C24 K1 N21 40.3(3) . .
N42 K1 C25 72.2(3) . .
N52 K1 C25 91.9(3) 2_666 .
N22 K1 C25 114.2(2) 2_666 .
C23 K1 C25 39.8(3) . .
N22 K1 C25 40.5(2) . .
N71 K1 C25 137.6(2) 2_666 .
C75 K1 C25 152.7(3) 2_666 .
C24 K1 C25 24.2(3) . .
N21 K1 C25 24.1(2) . .
N42 K1 C12 147.5(2) . 2_666
N52 K1 C12 61.0(2) 2_666 2_666
N22 K1 C12 65.6(2) 2_666 2_666
C23 K1 C12 96.8(3) . 2_666
N22 K1 C12 111.7(2) . 2_666
N71 K1 C12 61.7(2) 2_666 2_666
C75 K1 C12 67.7(3) 2_666 2_666
C24 K1 C12 107.2(3) . 2_666
N21 K1 C12 135.4(2) . 2_666
C25 K1 C12 131.4(3) . 2_666
N42 K1 N72 107.4(2) . 2_666
N52 K1 N72 56.6(3) 2_666 2_666
N22 K1 N72 129.5(2) 2_666 2_666
C23 K1 N72 141.8(3) . 2_666
N22 K1 N72 156.7(2) . 2_666
N71 K1 N72 23.9(2) 2_666 2_666
C75 K1 N72 39.3(3) 2_666 2_666
C24 K1 N72 118.2(3) . 2_666
N21 K1 N72 134.4(2) . 2_666
C25 K1 N72 116.2(2) . 2_666
C12 K1 N72 83.3(2) 2_666 2_666
O81 K2 O91' 93.4(6) . .
O81 K2 N72 164.6(5) . .
O91' K2 N72 101.3(4) . .
O81 K2 O91 108.5(6) . .
O91' K2 O91 27.7(4) . .
N72 K2 O91 83.3(5) . .
O81 K2 N62 96.9(5) . .
O91' K2 N62 169.2(5) . .
N72 K2 N62 68.2(3) . .
O91 K2 N62 143.2(5) . .
O81 K2 N51 114.1(6) . .
O91' K2 N51 117.3(4) . .
N72 K2 N51 62.9(3) . .
O91 K2 N51 125.9(4) . .
N62 K2 N51 61.0(2) . .
O81 K2 N52 122.8(5) . .
O91' K2 N52 91.0(4) . .
N72 K2 N52 62.1(3) . .
O91 K2 N52 101.1(4) . .
N62 K2 N52 86.2(2) . .
N51 K2 N52 26.5(2) . .
O81 K2 C55 89.3(6) . .
O91' K2 C55 120.7(4) . .
N72 K2 C55 87.1(3) . .
O91 K2 C55 140.9(4) . .
N62 K2 C55 62.8(3) . .
N51 K2 C55 24.8(3) . .
N52 K2 C55 42.2(3) . .
O81 K2 C53 100.7(5) . .
O91' K2 C53 82.5(4) . .
N72 K2 C53 85.9(3) . .
O91 K2 C53 102.1(4) . .
N62 K2 C53 98.7(3) . .
N51 K2 C53 39.4(3) . .
N52 K2 C53 24.0(2) . .
C55 K2 C53 39.2(3) . .
O81 K2 C85 21.7(7) . .
O91' K2 C85 88.7(7) . .
N72 K2 C85 152.5(5) . .
O91 K2 C85 95.1(9) . .
N62 K2 C85 99.7(6) . .
N51 K2 C85 134.2(7) . .
N52 K2 C85 144.1(6) . .
C55 K2 C85 109.9(7) . .
C53 K2 C85 121.1(5) . .
O81 K2 C54 82.7(5) . .
O91' K2 C54 97.9(4) . .
N72 K2 C54 99.7(3) . .
O91 K2 C54 121.9(4) . .
N62 K2 C54 86.7(3) . .
N51 K2 C54 39.5(3) . .
N52 K2 C54 40.3(3) . .
C55 K2 C54 24.1(3) . .
C53 K2 C54 23.1(3) . .
C85 K2 C54 104.3(6) . .
C1 Mn1 C2 89.7(5) . .
C1 Mn1 C3 90.7(5) . .
C2 Mn1 C3 91.7(5) . .
C1 Mn1 C14 129.8(4) . .
C2 Mn1 C14 91.1(4) . .
C3 Mn1 C14 139.5(4) . .
C1 Mn1 C12 124.4(5) . .
C2 Mn1 C12 145.4(4) . .
C3 Mn1 C12 93.3(4) . .
C14 Mn1 C12 63.8(4) . .
C1 Mn1 C15 96.0(4) . .
C2 Mn1 C15 111.8(4) . .
C3 Mn1 C15 155.6(4) . .
C14 Mn1 C15 38.6(3) . .
C12 Mn1 C15 63.6(3) . .
C1 Mn1 C11 92.5(4) . .
C2 Mn1 C11 150.7(4) . .
C3 Mn1 C11 117.6(4) . .
C14 Mn1 C11 65.3(4) . .
C12 Mn1 C11 38.5(3) . .
C15 Mn1 C11 38.8(3) . .
C1 Mn1 C13 158.6(4) . .
C2 Mn1 C13 106.8(4) . .
C3 Mn1 C13 102.1(4) . .
C14 Mn1 C13 39.1(3) . .
C12 Mn1 C13 38.8(3) . .
C15 Mn1 C13 65.6(3) . .
C11 Mn1 C13 66.4(3) . .
O1 C1 Mn1 179.4(12) . .
O2 C2 Mn1 177.0(9) . .
O3 C3 Mn1 177.6(10) . .
N21 B1 N31 107.9(8) . .
N21 B1 N41 108.0(8) . .
N31 B1 N41 105.8(7) . .
N21 B1 C11 108.2(8) . .
N31 B1 C11 114.5(8) . .
N41 B1 C11 112.3(8) . .
N61 B2 N51 106.2(9) . .
N61 B2 N71 110.1(8) . .
N51 B2 N71 108.7(8) . .
N61 B2 C13 116.5(8) . .
N51 B2 C13 110.0(8) . .
N71 B2 C13 105.2(9) . .
C12 C11 C15 104.6(7) . .
C12 C11 B1 127.6(8) . .
C15 C11 B1 126.3(8) . .
C12 C11 Mn1 69.6(5) . .
C15 C11 Mn1 69.9(6) . .
B1 C11 Mn1 135.1(7) . .
C11 C12 C13 112.9(8) . .
C11 C12 Mn1 71.8(5) . .
C13 C12 Mn1 72.0(5) . .
C11 C12 K1 111.0(6) . 2_666
C13 C12 K1 100.3(5) . 2_666
Mn1 C12 K1 172.3(4) . 2_666
C11 C12 H12 123.6 . .
C13 C12 H12 123.6 . .
Mn1 C12 H12 124.1 . .
K1 C12 H12 60.9 2_666 .
C12 C13 C14 103.2(7) . .
C12 C13 B2 120.7(7) . .
C14 C13 B2 134.0(8) . .
C12 C13 Mn1 69.2(5) . .
C14 C13 Mn1 68.5(5) . .
B2 C13 Mn1 137.7(7) . .
C15 C14 C13 110.4(8) . .
C15 C14 Mn1 71.7(6) . .
C13 C14 Mn1 72.4(5) . .
C15 C14 H14 124.8 . .
C13 C14 H14 124.8 . .
Mn1 C14 H14 122.7 . .
C14 C15 C11 108.8(8) . .
C14 C15 Mn1 69.7(6) . .
C11 C15 Mn1 71.3(6) . .
C14 C15 H15 125.6 . .
C11 C15 H15 125.6 . .
Mn1 C15 H15 125.0 . .
C25 N21 N22 108.9(8) . .
C25 N21 B1 130.1(8) . .
N22 N21 B1 120.8(7) . .
C25 N21 K1 79.5(5) . .
N22 N21 K1 73.6(4) . .
B1 N21 K1 116.9(5) . .
C23 N22 N21 105.7(7) . .
C23 N22 K1 112.9(6) . 2_666
N21 N22 K1 141.4(6) . 2_666
C23 N22 K1 75.8(6) . .
N21 N22 K1 81.5(4) . .
K1 N22 K1 106.2(2) 2_666 .
N22 C23 C24 112.1(10) . .
N22 C23 K1 79.7(6) . .
C24 C23 K1 82.2(6) . .
N22 C23 H23 123.9 . .
C24 C23 H23 123.9 . .
K1 C23 H23 106.4 . .
C25 C24 C23 103.6(10) . .
C25 C24 K1 80.1(6) . .
C23 C24 K1 72.2(6) . .
C25 C24 H24 128.2 . .
C23 C24 H24 128.2 . .
K1 C24 H24 112.7 . .
N21 C25 C24 109.6(8) . .
N21 C25 K1 76.4(5) . .
C24 C25 K1 75.7(6) . .
N21 C25 H25 125.2 . .
C24 C25 H25 125.2 . .
K1 C25 H25 114.8 . .
C35 N31 N32 109.6(7) . .
C35 N31 B1 129.8(8) . .
N32 N31 B1 120.6(7) . .
C33 N32 N31 104.8(9) . .
N32 C33 C34 113.4(10) . .
N32 C33 H33 123.3 . .
C34 C33 H33 123.3 . .
C33 C34 C35 104.2(9) . .
C33 C34 H34 127.9 . .
C35 C34 H34 127.9 . .
N31 C35 C34 108.0(10) . .
N31 C35 H35 126.0 . .
C34 C35 H35 126.0 . .
C45 N41 N42 111.5(8) . .
C45 N41 B1 128.1(9) . .
N42 N41 B1 119.7(8) . .
C43 N42 N41 104.3(8) . .
C43 N42 K1 117.2(6) . .
N41 N42 K1 128.3(6) . .
N42 C43 C44 111.9(9) . .
N42 C43 H43 124.1 . .
C44 C43 H43 124.1 . .
C45 C44 C43 105.1(10) . .
C45 C44 H44 127.5 . .
C43 C44 H44 127.5 . .
N41 C45 C44 107.2(10) . .
N41 C45 H45 126.4 . .
C44 C45 H45 126.4 . .
C55 N51 N52 112.0(9) . .
C55 N51 B2 126.8(9) . .
N52 N51 B2 120.9(9) . .
C55 N51 K2 87.5(6) . .
N52 N51 K2 83.4(5) . .
B2 N51 K2 103.5(5) . .
C53 N52 N51 102.5(9) . .
C53 N52 K1 134.7(7) . 2_666
N51 N52 K1 120.2(6) . 2_666
C53 N52 K2 87.6(6) . .
N51 N52 K2 70.1(4) . .
K1 N52 K2 119.1(3) 2_666 .
C54 C53 N52 112.8(10) . .
C54 C53 K2 81.1(8) . .
N52 C53 K2 68.4(6) . .
C54 C53 H53 123.6 . .
N52 C53 H53 123.6 . .
K2 C53 H53 118.2 . .
C53 C54 C55 105.9(12) . .
C53 C54 K2 75.8(9) . .
C55 C54 K2 68.7(8) . .
C53 C54 H54 127.0 . .
C55 C54 H54 127.0 . .
K2 C54 H54 120.3 . .
N51 C55 C54 106.7(11) . .
N51 C55 K2 67.7(6) . .
C54 C55 K2 87.1(8) . .
N51 C55 H55 126.6 . .
C54 C55 H55 126.6 . .
K2 C55 H55 111.1 . .
C65 N61 N62 107.8(8) . .
C65 N61 B2 132.4(8) . .
N62 N61 B2 119.7(8) . .
C63 N62 N61 106.7(9) . .
C63 N62 K2 136.3(8) . .
N61 N62 K2 115.1(6) . .
N62 C63 C64 111.8(9) . .
N62 C63 H63 124.1 . .
C64 C63 H63 124.1 . .
C65 C64 C63 104.3(9) . .
C65 C64 H64 127.9 . .
C63 C64 H64 127.9 . .
N61 C65 C64 109.4(9) . .
N61 C65 H65 125.3 . .
C64 C65 H65 125.3 . .
C75 N71 N72 109.0(9) . .
C75 N71 B2 129.3(9) . .
N72 N71 B2 121.5(9) . .
C75 N71 K1 78.5(6) . 2_666
N72 N71 K1 90.1(6) . 2_666
B2 N71 K1 104.1(6) . 2_666
C73 N72 N71 106.8(11) . .
C73 N72 K2 137.2(9) . .
N71 N72 K2 115.9(7) . .
C73 N72 K1 86.8(7) . 2_666
N71 N72 K1 66.0(5) . 2_666
K2 N72 K1 111.5(4) . 2_666
N72 C73 C74 111.0(12) . .
N72 C73 H73 124.5 . .
C74 C73 H73 124.5 . .
C75 C74 C73 104.7(13) . .
C75 C74 K1 65.8(6) . 2_666
C73 C74 K1 84.7(8) . 2_666
C75 C74 H74 127.6 . .
C73 C74 H74 127.6 . .
K1 C74 H74 114.3 2_666 .
N71 C75 C74 108.5(12) . .
N71 C75 K1 76.7(6) . 2_666
C74 C75 K1 90.3(8) . 2_666
N71 C75 H75 125.8 . .
C74 C75 H75 125.8 . .
K1 C75 H75 101.1 2_666 .
C85 O81 C82 111(2) . .
C85 O81 K2 109.7(18) . .
C82 O81 K2 115.5(14) . .
C83 C82 O81 103(3) . .
C83 C82 H82A 111.2 . .
O81 C82 H82A 111.2 . .
C83 C82 H82B 111.2 . .
O81 C82 H82B 111.2 . .
H82A C82 H82B 109.1 . .
C82 C83 C84 101(2) . .
C82 C83 H83A 111.6 . .
C84 C83 H83A 111.6 . .
C82 C83 H83B 111.6 . .
C84 C83 H83B 111.6 . .
H83A C83 H83B 109.4 . .
C85 C84 C83 111(3) . .
C85 C84 H84A 109.5 . .
C83 C84 H84A 109.5 . .
C85 C84 H84B 109.5 . .
C83 C84 H84B 109.5 . .
H84A C84 H84B 108.0 . .
O81 C85 C84 109(4) . .
O81 C85 K2 48.6(13) . .
C84 C85 K2 116(3) . .
O81 C85 H85A 110.0 . .
C84 C85 H85A 110.0 . .
K2 C85 H85A 62.3 . .
O81 C85 H85B 110.0 . .
C84 C85 H85B 110.0 . .
K2 C85 H85B 133.2 . .
H85A C85 H85B 108.4 . .
C92 O91 C95 109(3) . .
C92 O91 K2 122(2) . .
C95 O91 K2 115(2) . .
O91 C92 C93 109(2) . .
O91 C92 H92A 110.0 . .
C93 C92 H92A 110.0 . .
O91 C92 H92B 110.0 . .
C93 C92 H92B 110.0 . .
H92A C92 H92B 108.3 . .
C94 C93 C92 104(2) . .
C94 C93 H93A 111.0 . .
C92 C93 H93A 111.0 . .
C94 C93 H93B 111.0 . .
C92 C93 H93B 111.0 . .
H93A C93 H93B 109.0 . .
C95 C94 C93 107(2) . .
C95 C94 C93' 51(2) . .
C93 C94 C93' 70(3) . .
C95 C94 C95' 95(2) . .
C93 C94 C95' 64.1(19) . .
C93' C94 C95' 109(3) . .
C95 C94 H94A 110.3 . .
C93 C94 H94A 110.3 . .
C93' C94 H94A 91.2 . .
C95' C94 H94A 153.8 . .
C95 C94 H94B 110.3 . .
C93 C94 H94B 110.3 . .
C93' C94 H94B 157.8 . .
C95' C94 H94B 55.7 . .
H94A C94 H94B 108.6 . .
C95 C94 H94C 153.3 . .
C93 C94 H94C 78.0 . .
C93' C94 H94C 109.9 . .
C95' C94 H94C 109.9 . .
H94A C94 H94C 45.7 . .
H94B C94 H94C 91.5 . .
C95 C94 H94D 69.1 . .
C93 C94 H94D 172.9 . .
C93' C94 H94D 109.9 . .
C95' C94 H94D 109.9 . .
H94A C94 H94D 76.7 . .
H94B C94 H94D 66.8 . .
H94C C94 H94D 108.3 . .
C94 C95 O91 106(3) . .
C94 C95 H95A 110.6 . .
O91 C95 H95A 110.6 . .
C94 C95 H95B 110.6 . .
O91 C95 H95B 110.6 . .
H95A C95 H95B 108.8 . .
C95' O91' K2 127.5(13) . .
C94 C93' H93C 112.0 . .
C94 C93' H93D 112.0 . .
H93C C93' H93D 109.7 . .
O91' C95' C94 105.7(18) . .
O91' C95' H95C 110.6 . .
C94 C95' H95C 110.6 . .
O91' C95' H95D 110.6 . .
C94 C95' H95D 110.6 . .
H95C C95' H95D 108.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 N42 2.802(9) .
K1 N52 2.901(9) 2_666
K1 N22 2.913(7) 2_666
K1 C23 3.107(10) .
K1 N22 3.153(8) .
K1 N71 3.157(9) 2_666
K1 C75 3.180(11) 2_666
K1 C24 3.233(10) .
K1 N21 3.249(7) .
K1 C25 3.287(9) .
K1 C12 3.367(10) 2_666
K1 N72 3.456(10) 2_666
K2 O81 2.706(17) .
K2 O91' 2.784(16) .
K2 N72 2.791(13) .
K2 O91 2.87(2) .
K2 N62 2.880(10) .
K2 N51 2.938(8) .
K2 N52 3.104(9) .
K2 C55 3.173(13) .
K2 C53 3.336(14) .
K2 C85 3.40(3) .
K2 C54 3.400(15) .
Mn1 C1 1.767(11) .
Mn1 C2 1.769(12) .
Mn1 C3 1.787(11) .
Mn1 C14 2.123(10) .
Mn1 C12 2.138(9) .
Mn1 C15 2.148(11) .
Mn1 C11 2.167(10) .
Mn1 C13 2.176(9) .
C1 O1 1.196(12) .
C2 O2 1.182(12) .
C3 O3 1.159(11) .
B1 N21 1.538(14) .
B1 N31 1.554(12) .
B1 N41 1.588(12) .
B1 C11 1.614(14) .
B2 N61 1.535(14) .
B2 N51 1.562(14) .
B2 N71 1.573(15) .
B2 C13 1.625(12) .
C11 C12 1.421(11) .
C11 C15 1.435(12) .
C12 C13 1.433(12) .
C12 K1 3.368(9) 2_666
C12 H12 0.9500 .
C13 C14 1.438(12) .
C14 C15 1.412(13) .
C14 H14 0.9500 .
C15 H15 0.9500 .
N21 C25 1.365(12) .
N21 N22 1.383(9) .
N22 C23 1.329(12) .
N22 K1 2.913(7) 2_666
C23 C24 1.409(14) .
C23 H23 0.9500 .
C24 C25 1.369(15) .
C24 H24 0.9500 .
C25 H25 0.9500 .
N31 C35 1.356(12) .
N31 N32 1.389(10) .
N32 C33 1.322(13) .
C33 C34 1.373(17) .
C33 H33 0.9500 .
C34 C35 1.392(14) .
C34 H34 0.9500 .
C35 H35 0.9500 .
N41 C45 1.353(13) .
N41 N42 1.358(10) .
N42 C43 1.347(12) .
C43 C44 1.380(15) .
C43 H43 0.9500 .
C44 C45 1.377(14) .
C44 H44 0.9500 .
C45 H45 0.9500 .
N51 C55 1.333(15) .
N51 N52 1.395(11) .
N52 C53 1.358(15) .
N52 K1 2.901(9) 2_666
C53 C54 1.352(17) .
C53 H53 0.9500 .
C54 C55 1.392(16) .
C54 H54 0.9500 .
C55 H55 0.9500 .
N61 C65 1.346(12) .
N61 N62 1.393(11) .
N62 C63 1.293(14) .
C63 C64 1.393(16) .
C63 H63 0.9500 .
C64 C65 1.364(13) .
C64 H64 0.9500 .
C65 H65 0.9500 .
N71 C75 1.361(14) .
N71 N72 1.402(12) .
N71 K1 3.157(9) 2_666
N72 C73 1.337(17) .
N72 K1 3.456(10) 2_666
C73 C74 1.41(2) .
C73 H73 0.9500 .
C74 C75 1.409(16) .
C74 K1 3.485(13) 2_666
C74 H74 0.9500 .
C75 K1 3.180(11) 2_666
C75 H75 0.9500 .
O81 C85 1.34(4) .
O81 C82 1.60(4) .
C82 C83 1.51(3) .
C82 H82A 0.9900 .
C82 H82B 0.9900 .
C83 C84 1.62(4) .
C83 H83A 0.9900 .
C83 H83B 0.9900 .
C84 C85 1.41(4) .
C84 H84A 0.9900 .
C84 H84B 0.9900 .
C85 H85A 0.9900 .
C85 H85B 0.9900 .
O91 C92 1.18(3) .
O91 C95 1.56(4) .
C92 C93 1.62(4) .
C92 H92A 0.9900 .
C92 H92B 0.9900 .
C93 C94 1.43(4) .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C94 C95 1.41(4) .
C94 C93' 1.43(5) .
C94 C95' 1.49(3) .
C94 H94A 0.9900 .
C94 H94B 0.9900 .
C94 H94C 0.9900 .
C94 H94D 0.9900 .
C95 H95A 0.9900 .
C95 H95B 0.9900 .
O91' C95' 1.45(3) .
C93' H93C 0.9900 .
C93' H93D 0.9900 .
C95' H95C 0.9900 .
C95' H95D 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C2 Mn1 C1 O1 -2(100) . .
C3 Mn1 C1 O1 90(100) . .
C14 Mn1 C1 O1 -93(100) . .
C12 Mn1 C1 O1 -176(100) . .
C15 Mn1 C1 O1 -114(100) . .
C11 Mn1 C1 O1 -152(100) . .
C13 Mn1 C1 O1 -143(100) . .
C1 Mn1 C2 O2 -57(16) . .
C3 Mn1 C2 O2 -147(16) . .
C14 Mn1 C2 O2 73(16) . .
C12 Mn1 C2 O2 114(16) . .
C15 Mn1 C2 O2 40(16) . .
C11 Mn1 C2 O2 38(16) . .
C13 Mn1 C2 O2 109(16) . .
C1 Mn1 C3 O3 -3(24) . .
C2 Mn1 C3 O3 87(24) . .
C14 Mn1 C3 O3 -179(100) . .
C12 Mn1 C3 O3 -127(24) . .
C15 Mn1 C3 O3 -109(23) . .
C11 Mn1 C3 O3 -96(24) . .
C13 Mn1 C3 O3 -165(24) . .
N21 B1 C11 C12 -90.8(11) . .
N31 B1 C11 C12 148.9(10) . .
N41 B1 C11 C12 28.2(14) . .
N21 B1 C11 C15 73.0(12) . .
N31 B1 C11 C15 -47.3(14) . .
N41 B1 C11 C15 -168.0(9) . .
N21 B1 C11 Mn1 170.6(6) . .
N31 B1 C11 Mn1 50.3(12) . .
N41 B1 C11 Mn1 -70.4(11) . .
C1 Mn1 C11 C12 -148.6(6) . .
C2 Mn1 C11 C12 117.6(8) . .
C3 Mn1 C11 C12 -56.5(7) . .
C14 Mn1 C11 C12 78.2(6) . .
C15 Mn1 C11 C12 115.0(7) . .
C13 Mn1 C11 C12 35.2(5) . .
C1 Mn1 C11 C15 96.4(6) . .
C2 Mn1 C11 C15 2.6(10) . .
C3 Mn1 C11 C15 -171.5(6) . .
C14 Mn1 C11 C15 -36.8(5) . .
C12 Mn1 C11 C15 -115.0(7) . .
C13 Mn1 C11 C15 -79.8(5) . .
C1 Mn1 C11 B1 -25.3(9) . .
C2 Mn1 C11 B1 -119.1(10) . .
C3 Mn1 C11 B1 66.8(10) . .
C14 Mn1 C11 B1 -158.5(9) . .
C12 Mn1 C11 B1 123.3(11) . .
C15 Mn1 C11 B1 -121.7(10) . .
C13 Mn1 C11 B1 158.5(9) . .
C15 C11 C12 C13 1.0(12) . .
B1 C11 C12 C13 167.5(9) . .
Mn1 C11 C12 C13 -60.6(7) . .
C15 C11 C12 Mn1 61.6(7) . .
B1 C11 C12 Mn1 -131.9(11) . .
C15 C11 C12 K1 -110.8(7) . 2_666
B1 C11 C12 K1 55.7(12) . 2_666
Mn1 C11 C12 K1 -172.4(5) . 2_666
C1 Mn1 C12 C11 39.1(8) . .
C2 Mn1 C12 C11 -130.1(7) . .
C3 Mn1 C12 C11 132.2(6) . .
C14 Mn1 C12 C11 -82.6(6) . .
C15 Mn1 C12 C11 -39.4(5) . .
C13 Mn1 C12 C11 -122.4(8) . .
C1 Mn1 C12 C13 161.6(6) . .
C2 Mn1 C12 C13 -7.6(9) . .
C3 Mn1 C12 C13 -105.4(6) . .
C14 Mn1 C12 C13 39.8(5) . .
C15 Mn1 C12 C13 83.1(5) . .
C11 Mn1 C12 C13 122.4(8) . .
C1 Mn1 C12 K1 152(3) . 2_666
C2 Mn1 C12 K1 -17(3) . 2_666
C3 Mn1 C12 K1 -115(3) . 2_666
C14 Mn1 C12 K1 30(3) . 2_666
C15 Mn1 C12 K1 73(3) . 2_666
C11 Mn1 C12 K1 113(3) . 2_666
C13 Mn1 C12 K1 -10(2) . 2_666
C11 C12 C13 C14 0.0(11) . .
Mn1 C12 C13 C14 -60.5(6) . .
K1 C12 C13 C14 118.2(7) 2_666 .
C11 C12 C13 B2 -165.6(9) . .
Mn1 C12 C13 B2 134.0(9) . .
K1 C12 C13 B2 -47.3(10) 2_666 .
C11 C12 C13 Mn1 60.5(7) . .
K1 C12 C13 Mn1 178.7(3) 2_666 .
N61 B2 C13 C12 -151.7(9) . .
N51 B2 C13 C12 -30.8(14) . .
N71 B2 C13 C12 86.1(11) . .
N61 B2 C13 C14 48.1(17) . .
N51 B2 C13 C14 169.0(11) . .
N71 B2 C13 C14 -74.1(14) . .
N61 B2 C13 Mn1 -59.5(13) . .
N51 B2 C13 Mn1 61.4(13) . .
N71 B2 C13 Mn1 178.3(7) . .
C1 Mn1 C13 C12 -45.6(14) . .
C2 Mn1 C13 C12 175.5(5) . .
C3 Mn1 C13 C12 80.0(6) . .
C14 Mn1 C13 C12 -114.4(7) . .
C15 Mn1 C13 C12 -77.7(5) . .
C11 Mn1 C13 C12 -35.0(5) . .
C1 Mn1 C13 C14 68.8(14) . .
C2 Mn1 C13 C14 -70.1(6) . .
C3 Mn1 C13 C14 -165.6(6) . .
C12 Mn1 C13 C14 114.4(7) . .
C15 Mn1 C13 C14 36.7(5) . .
C11 Mn1 C13 C14 79.4(6) . .
C1 Mn1 C13 B2 -158.7(13) . .
C2 Mn1 C13 B2 62.3(10) . .
C3 Mn1 C13 B2 -33.2(10) . .
C14 Mn1 C13 B2 132.5(12) . .
C12 Mn1 C13 B2 -113.1(11) . .
C15 Mn1 C13 B2 169.1(10) . .
C11 Mn1 C13 B2 -148.2(10) . .
C12 C13 C14 C15 -1.0(11) . .
B2 C13 C14 C15 161.7(11) . .
Mn1 C13 C14 C15 -62.0(7) . .
C12 C13 C14 Mn1 61.0(6) . .
B2 C13 C14 Mn1 -136.4(12) . .
C1 Mn1 C14 C15 -34.3(8) . .
C2 Mn1 C14 C15 -124.9(6) . .
C3 Mn1 C14 C15 141.3(7) . .
C12 Mn1 C14 C15 79.9(5) . .
C11 Mn1 C14 C15 37.0(5) . .
C13 Mn1 C14 C15 119.4(8) . .
C1 Mn1 C14 C13 -153.7(7) . .
C2 Mn1 C14 C13 115.8(6) . .
C3 Mn1 C14 C13 21.9(9) . .
C12 Mn1 C14 C13 -39.5(5) . .
C15 Mn1 C14 C13 -119.4(8) . .
C11 Mn1 C14 C13 -82.3(6) . .
C13 C14 C15 C11 1.6(12) . .
Mn1 C14 C15 C11 -60.8(7) . .
C13 C14 C15 Mn1 62.4(7) . .
C12 C11 C15 C14 -1.5(12) . .
B1 C11 C15 C14 -168.3(10) . .
Mn1 C11 C15 C14 59.9(7) . .
C12 C11 C15 Mn1 -61.4(7) . .
B1 C11 C15 Mn1 131.8(10) . .
C1 Mn1 C15 C14 154.1(6) . .
C2 Mn1 C15 C14 62.1(6) . .
C3 Mn1 C15 C14 -100.9(11) . .
C12 Mn1 C15 C14 -80.2(6) . .
C11 Mn1 C15 C14 -119.3(7) . .
C13 Mn1 C15 C14 -37.1(5) . .
C1 Mn1 C15 C11 -86.6(6) . .
C2 Mn1 C15 C11 -178.6(5) . .
C3 Mn1 C15 C11 18.4(12) . .
C14 Mn1 C15 C11 119.3(7) . .
C12 Mn1 C15 C11 39.1(5) . .
C13 Mn1 C15 C11 82.1(5) . .
N31 B1 N21 C25 -1.3(13) . .
N41 B1 N21 C25 112.7(9) . .
C11 B1 N21 C25 -125.6(9) . .
N31 B1 N21 N22 173.1(7) . .
N41 B1 N21 N22 -72.9(10) . .
C11 B1 N21 N22 48.8(10) . .
N31 B1 N21 K1 -100.6(6) . .
N41 B1 N21 K1 13.4(8) . .
C11 B1 N21 K1 135.1(5) . .
N42 K1 N21 C25 -128.0(6) . .
N52 K1 N21 C25 19.3(6) 2_666 .
N22 K1 N21 C25 150.5(6) 2_666 .
C23 K1 N21 C25 75.4(7) . .
N22 K1 N21 C25 113.4(8) . .
N71 K1 N21 C25 -43.8(9) 2_666 .
C75 K1 N21 C25 -109.9(8) 2_666 .
C24 K1 N21 C25 35.2(6) . .
C12 K1 N21 C25 92.3(6) 2_666 .
N72 K1 N21 C25 -47.3(7) 2_666 .
N42 K1 N21 N22 118.6(5) . .
N52 K1 N21 N22 -94.1(5) 2_666 .
N22 K1 N21 N22 37.1(6) 2_666 .
C23 K1 N21 N22 -38.0(5) . .
N71 K1 N21 N22 -157.2(6) 2_666 .
C75 K1 N21 N22 136.7(7) 2_666 .
C24 K1 N21 N22 -78.2(6) . .
C25 K1 N21 N22 -113.4(8) . .
C12 K1 N21 N22 -21.1(6) 2_666 .
N72 K1 N21 N22 -160.7(5) 2_666 .
N42 K1 N21 B1 1.9(5) . .
N52 K1 N21 B1 149.2(5) 2_666 .
N22 K1 N21 B1 -79.6(6) 2_666 .
C23 K1 N21 B1 -154.7(7) . .
N22 K1 N21 B1 -116.7(7) . .
N71 K1 N21 B1 86.1(8) 2_666 .
C75 K1 N21 B1 20.0(9) 2_666 .
C24 K1 N21 B1 165.0(7) . .
C25 K1 N21 B1 129.9(8) . .
C12 K1 N21 B1 -137.9(5) 2_666 .
N72 K1 N21 B1 82.6(6) 2_666 .
C25 N21 N22 C23 0.1(9) . .
B1 N21 N22 C23 -175.4(8) . .
K1 N21 N22 C23 72.6(6) . .
C25 N21 N22 K1 -177.9(7) . 2_666
B1 N21 N22 K1 6.6(12) . 2_666
K1 N21 N22 K1 -105.4(7) . 2_666
C25 N21 N22 K1 -72.5(6) . .
B1 N21 N22 K1 112.0(7) . .
N42 K1 N22 C23 -159.3(6) . .
N52 K1 N22 C23 -11.3(6) 2_666 .
N22 K1 N22 C23 110.1(6) 2_666 .
N71 K1 N22 C23 10.8(15) 2_666 .
C75 K1 N22 C23 140.1(9) 2_666 .
C24 K1 N22 C23 -36.3(6) . .
N21 K1 N22 C23 -108.7(7) . .
C25 K1 N22 C23 -73.5(6) . .
C12 K1 N22 C23 55.5(6) 2_666 .
N72 K1 N22 C23 -72.1(8) 2_666 .
N42 K1 N22 N21 -50.6(5) . .
N52 K1 N22 N21 97.4(5) 2_666 .
N22 K1 N22 N21 -141.2(6) 2_666 .
C23 K1 N22 N21 108.7(7) . .
N71 K1 N22 N21 119.5(13) 2_666 .
C75 K1 N22 N21 -111.2(9) 2_666 .
C24 K1 N22 N21 72.4(5) . .
C25 K1 N22 N21 35.2(5) . .
C12 K1 N22 N21 164.2(4) 2_666 .
N72 K1 N22 N21 36.6(9) 2_666 .
N42 K1 N22 K1 90.6(3) . 2_666
N52 K1 N22 K1 -121.4(3) 2_666 2_666
N22 K1 N22 K1 0.0 2_666 2_666
C23 K1 N22 K1 -110.1(6) . 2_666
N71 K1 N22 K1 -99.3(13) 2_666 2_666
C75 K1 N22 K1 30.0(9) 2_666 2_666
C24 K1 N22 K1 -146.4(5) . 2_666
N21 K1 N22 K1 141.2(6) . 2_666
C25 K1 N22 K1 176.4(5) . 2_666
C12 K1 N22 K1 -54.6(3) 2_666 2_666
N72 K1 N22 K1 177.8(6) 2_666 2_666
N21 N22 C23 C24 0.4(11) . .
K1 N22 C23 C24 179.0(6) 2_666 .
K1 N22 C23 C24 77.1(8) . .
N21 N22 C23 K1 -76.7(5) . .
K1 N22 C23 K1 101.9(4) 2_666 .
N42 K1 C23 N22 19.4(5) . .
N52 K1 C23 N22 169.7(5) 2_666 .
N22 K1 C23 N22 -65.2(5) 2_666 .
N71 K1 C23 N22 -176.8(4) 2_666 .
C75 K1 C23 N22 -133.2(11) 2_666 .
C24 K1 C23 N22 114.3(9) . .
N21 K1 C23 N22 38.6(4) . .
C25 K1 C23 N22 76.7(6) . .
C12 K1 C23 N22 -129.6(5) 2_666 .
N72 K1 C23 N22 142.6(5) 2_666 .
N42 K1 C23 C24 -94.9(7) . .
N52 K1 C23 C24 55.4(7) 2_666 .
N22 K1 C23 C24 -179.5(7) 2_666 .
N22 K1 C23 C24 -114.3(9) . .
N71 K1 C23 C24 68.9(8) 2_666 .
C75 K1 C23 C24 112.6(12) 2_666 .
N21 K1 C23 C24 -75.7(7) . .
C25 K1 C23 C24 -37.6(6) . .
C12 K1 C23 C24 116.1(7) 2_666 .
N72 K1 C23 C24 28.3(9) 2_666 .
N22 C23 C24 C25 -0.7(12) . .
K1 C23 C24 C25 74.7(7) . .
N22 C23 C24 K1 -75.5(7) . .
N42 K1 C24 C25 -21.1(6) . .
N52 K1 C24 C25 130.2(6) 2_666 .
N22 K1 C24 C25 -107.4(6) 2_666 .
C23 K1 C24 C25 -107.9(10) . .
N22 K1 C24 C25 -73.2(6) . .
N71 K1 C24 C25 116.0(6) 2_666 .
C75 K1 C24 C25 109.4(9) 2_666 .
N21 K1 C24 C25 -34.9(5) . .
C12 K1 C24 C25 -176.8(6) 2_666 .
N72 K1 C24 C25 91.6(6) 2_666 .
N42 K1 C24 C23 86.8(7) . .
N52 K1 C24 C23 -121.9(7) 2_666 .
N22 K1 C24 C23 0.5(8) 2_666 .
N22 K1 C24 C23 34.6(6) . .
N71 K1 C24 C23 -136.1(6) 2_666 .
C75 K1 C24 C23 -142.7(7) 2_666 .
N21 K1 C24 C23 72.9(7) . .
C25 K1 C24 C23 107.9(10) . .
C12 K1 C24 C23 -68.9(7) 2_666 .
N72 K1 C24 C23 -160.6(6) 2_666 .
N22 N21 C25 C24 -0.5(11) . .
B1 N21 C25 C24 174.4(9) . .
K1 N21 C25 C24 -69.1(7) . .
N22 N21 C25 K1 68.5(5) . .
B1 N21 C25 K1 -116.5(9) . .
C23 C24 C25 N21 0.7(11) . .
K1 C24 C25 N21 69.6(7) . .
C23 C24 C25 K1 -68.8(7) . .
N42 K1 C25 N21 43.1(5) . .
N52 K1 C25 N21 -162.5(6) 2_666 .
N22 K1 C25 N21 -32.7(6) 2_666 .
C23 K1 C25 N21 -74.8(6) . .
N22 K1 C25 N21 -36.5(5) . .
N71 K1 C25 N21 157.6(5) 2_666 .
C75 K1 C25 N21 122.0(7) 2_666 .
C24 K1 C25 N21 -114.8(9) . .
C12 K1 C25 N21 -110.7(6) 2_666 .
N72 K1 C25 N21 144.2(5) 2_666 .
N42 K1 C25 C24 157.9(6) . .
N52 K1 C25 C24 -47.8(6) 2_666 .
N22 K1 C25 C24 82.1(6) 2_666 .
C23 K1 C25 C24 39.9(6) . .
N22 K1 C25 C24 78.3(7) . .
N71 K1 C25 C24 -87.6(7) 2_666 .
C75 K1 C25 C24 -123.2(8) 2_666 .
N21 K1 C25 C24 114.8(9) . .
C12 K1 C25 C24 4.0(7) 2_666 .
N72 K1 C25 C24 -101.1(6) 2_666 .
N21 B1 N31 C35 109.2(11) . .
N41 B1 N31 C35 -6.2(14) . .
C11 B1 N31 C35 -130.3(11) . .
N21 B1 N31 N32 -69.4(11) . .
N41 B1 N31 N32 175.2(8) . .
C11 B1 N31 N32 51.1(13) . .
C35 N31 N32 C33 -0.1(12) . .
B1 N31 N32 C33 178.7(9) . .
N31 N32 C33 C34 -0.6(14) . .
N32 C33 C34 C35 1.0(16) . .
N32 N31 C35 C34 0.7(13) . .
B1 N31 C35 C34 -178.0(10) . .
C33 C34 C35 N31 -1.0(14) . .
N21 B1 N41 C45 156.1(8) . .
N31 B1 N41 C45 -88.5(11) . .
C11 B1 N41 C45 37.0(13) . .
N21 B1 N41 N42 -34.1(10) . .
N31 B1 N41 N42 81.3(10) . .
C11 B1 N41 N42 -153.2(8) . .
C45 N41 N42 C43 -1.1(9) . .
B1 N41 N42 C43 -172.5(7) . .
C45 N41 N42 K1 -144.4(7) . .
B1 N41 N42 K1 44.3(9) . .
N52 K1 N42 C43 116.6(7) 2_666 .
N22 K1 N42 C43 -65.4(6) 2_666 .
C23 K1 N42 C43 -148.4(6) . .
N22 K1 N42 C43 -139.9(6) . .
N71 K1 N42 C43 41.9(7) 2_666 .
C75 K1 N42 C43 24.4(7) 2_666 .
C24 K1 N42 C43 -174.0(6) . .
N21 K1 N42 C43 -163.1(7) . .
C25 K1 N42 C43 177.1(7) . .
C12 K1 N42 C43 -40.9(8) 2_666 .
N72 K1 N42 C43 64.5(6) 2_666 .
N52 K1 N42 N41 -104.1(7) 2_666 .
N22 K1 N42 N41 73.9(6) 2_666 .
C23 K1 N42 N41 -9.0(6) . .
N22 K1 N42 N41 -0.6(6) . .
N71 K1 N42 N41 -178.7(6) 2_666 .
C75 K1 N42 N41 163.8(6) 2_666 .
C24 K1 N42 N41 -34.6(6) . .
N21 K1 N42 N41 -23.8(6) . .
C25 K1 N42 N41 -43.5(6) . .
C12 K1 N42 N41 98.5(7) 2_666 .
N72 K1 N42 N41 -156.2(6) 2_666 .
N41 N42 C43 C44 -0.3(10) . .
K1 N42 C43 C44 147.9(7) . .
N42 C43 C44 C45 1.4(12) . .
N42 N41 C45 C44 2.0(11) . .
B1 N41 C45 C44 172.5(9) . .
C43 C44 C45 N41 -2.0(12) . .
N61 B2 N51 C55 34.4(13) . .
N71 B2 N51 C55 152.8(10) . .
C13 B2 N51 C55 -92.5(12) . .
N61 B2 N51 N52 -153.1(8) . .
N71 B2 N51 N52 -34.7(11) . .
C13 B2 N51 N52 80.0(11) . .
N61 B2 N51 K2 -62.7(8) . .
N71 B2 N51 K2 55.7(8) . .
C13 B2 N51 K2 170.4(7) . .
O81 K2 N51 C55 -3.0(8) . .
O91' K2 N51 C55 104.7(8) . .
N72 K2 N51 C55 -166.3(7) . .
O91 K2 N51 C55 135.8(8) . .
N62 K2 N51 C55 -87.4(7) . .
N52 K2 N51 C55 112.5(9) . .
C53 K2 N51 C55 74.1(8) . .
C85 K2 N51 C55 -13.1(9) . .
C54 K2 N51 C55 37.3(7) . .
O81 K2 N51 N52 -115.5(7) . .
O91' K2 N51 N52 -7.7(8) . .
N72 K2 N51 N52 81.3(6) . .
O91 K2 N51 N52 23.3(8) . .
N62 K2 N51 N52 160.1(7) . .
C55 K2 N51 N52 -112.5(9) . .
C53 K2 N51 N52 -38.4(6) . .
C85 K2 N51 N52 -125.6(8) . .
C54 K2 N51 N52 -75.2(6) . .
O81 K2 N51 B2 124.3(7) . .
O91' K2 N51 B2 -128.0(7) . .
N72 K2 N51 B2 -39.0(6) . .
O91 K2 N51 B2 -96.9(8) . .
N62 K2 N51 B2 39.9(6) . .
N52 K2 N51 B2 -120.2(9) . .
C55 K2 N51 B2 127.3(10) . .
C53 K2 N51 B2 -158.6(8) . .
C85 K2 N51 B2 114.2(9) . .
C54 K2 N51 B2 164.6(8) . .
C55 N51 N52 C53 -1.8(11) . .
B2 N51 N52 C53 -175.4(9) . .
K2 N51 N52 C53 82.7(7) . .
C55 N51 N52 K1 162.6(7) . 2_666
B2 N51 N52 K1 -11.0(11) . 2_666
K2 N51 N52 K1 -112.8(5) . 2_666
C55 N51 N52 K2 -84.6(7) . .
B2 N51 N52 K2 101.9(8) . .
O81 K2 N52 C53 -25.8(9) . .
O91' K2 N52 C53 68.9(7) . .
N72 K2 N52 C53 171.1(7) . .
O91 K2 N52 C53 94.8(8) . .
N62 K2 N52 C53 -121.6(7) . .
N51 K2 N52 C53 -104.2(9) . .
C55 K2 N52 C53 -69.0(7) . .
C85 K2 N52 C53 -20.3(13) . .
C54 K2 N52 C53 -32.1(6) . .
O81 K2 N52 N51 78.4(8) . .
O91' K2 N52 N51 173.1(7) . .
N72 K2 N52 N51 -84.6(6) . .
O91 K2 N52 N51 -160.9(7) . .
N62 K2 N52 N51 -17.3(6) . .
C55 K2 N52 N51 35.2(6) . .
C53 K2 N52 N51 104.2(9) . .
C85 K2 N52 N51 83.9(13) . .
C54 K2 N52 N51 72.1(6) . .
O81 K2 N52 K1 -167.3(6) . 2_666
O91' K2 N52 K1 -72.6(5) . 2_666
N72 K2 N52 K1 29.7(3) . 2_666
O91 K2 N52 K1 -46.6(5) . 2_666
N62 K2 N52 K1 97.0(4) . 2_666
N51 K2 N52 K1 114.3(7) . 2_666
C55 K2 N52 K1 149.6(5) . 2_666
C53 K2 N52 K1 -141.5(8) . 2_666
C85 K2 N52 K1 -161.8(11) . 2_666
C54 K2 N52 K1 -173.6(5) . 2_666
N51 N52 C53 C54 0.8(13) . .
K1 N52 C53 C54 -160.2(8) 2_666 .
K2 N52 C53 C54 69.7(10) . .
N51 N52 C53 K2 -69.0(5) . .
K1 N52 C53 K2 130.0(9) 2_666 .
O81 K2 C53 C54 39.2(8) . .
O91' K2 C53 C54 131.3(7) . .
N72 K2 C53 C54 -126.8(7) . .
O91 K2 C53 C54 151.0(7) . .
N62 K2 C53 C54 -59.6(7) . .
N51 K2 C53 C54 -75.9(7) . .
N52 K2 C53 C54 -118.9(10) . .
C55 K2 C53 C54 -36.3(6) . .
C85 K2 C53 C54 47.4(11) . .
O81 K2 C53 N52 158.1(8) . .
O91' K2 C53 N52 -109.8(7) . .
N72 K2 C53 N52 -7.9(6) . .
O91 K2 C53 N52 -90.1(7) . .
N62 K2 C53 N52 59.3(7) . .
N51 K2 C53 N52 43.0(6) . .
C55 K2 C53 N52 82.6(7) . .
C85 K2 C53 N52 166.3(10) . .
C54 K2 C53 N52 118.9(10) . .
N52 C53 C54 C55 0.5(15) . .
K2 C53 C54 C55 62.5(9) . .
N52 C53 C54 K2 -62.0(9) . .
O81 K2 C54 C53 -141.2(8) . .
O91' K2 C54 C53 -48.8(7) . .
N72 K2 C54 C53 54.2(7) . .
O91 K2 C54 C53 -34.0(8) . .
N62 K2 C54 C53 121.4(7) . .
N51 K2 C54 C53 75.3(7) . .
N52 K2 C54 C53 33.4(6) . .
C55 K2 C54 C53 113.8(10) . .
C85 K2 C54 C53 -139.5(9) . .
O81 K2 C54 C55 105.0(9) . .
O91' K2 C54 C55 -162.5(8) . .
N72 K2 C54 C55 -59.6(8) . .
O91 K2 C54 C55 -147.7(8) . .
N62 K2 C54 C55 7.6(8) . .
N51 K2 C54 C55 -38.5(6) . .
N52 K2 C54 C55 -80.3(7) . .
C53 K2 C54 C55 -113.8(10) . .
C85 K2 C54 C55 106.8(9) . .
N52 N51 C55 C54 2.2(12) . .
B2 N51 C55 C54 175.3(9) . .
K2 N51 C55 C54 -79.6(9) . .
N52 N51 C55 K2 81.8(6) . .
B2 N51 C55 K2 -105.1(9) . .
C53 C54 C55 N51 -1.6(14) . .
K2 C54 C55 N51 65.7(8) . .
C53 C54 C55 K2 -67.3(10) . .
O81 K2 C55 N51 177.2(7) . .
O91' K2 C55 N51 -89.1(8) . .
N72 K2 C55 N51 12.2(7) . .
O91 K2 C55 N51 -63.5(10) . .
N62 K2 C55 N51 79.1(7) . .
N52 K2 C55 N51 -37.9(5) . .
C53 K2 C55 N51 -74.8(7) . .
C85 K2 C55 N51 170.0(7) . .
C54 K2 C55 N51 -109.4(10) . .
O81 K2 C55 C54 -73.4(8) . .
O91' K2 C55 C54 20.3(9) . .
N72 K2 C55 C54 121.6(8) . .
O91 K2 C55 C54 45.9(11) . .
N62 K2 C55 C54 -171.5(8) . .
N51 K2 C55 C54 109.4(10) . .
N52 K2 C55 C54 71.5(8) . .
C53 K2 C55 C54 34.6(7) . .
C85 K2 C55 C54 -80.6(9) . .
N51 B2 N61 C65 -128.5(10) . .
N71 B2 N61 C65 114.0(11) . .
C13 B2 N61 C65 -5.6(16) . .
N51 B2 N61 N62 55.1(12) . .
N71 B2 N61 N62 -62.4(12) . .
C13 B2 N61 N62 178.0(9) . .
C65 N61 N62 C63 2.1(13) . .
B2 N61 N62 C63 179.3(10) . .
C65 N61 N62 K2 169.1(7) . .
B2 N61 N62 K2 -13.7(13) . .
O81 K2 N62 C63 32.4(14) . .
O91' K2 N62 C63 -130(2) . .
N72 K2 N62 C63 -143.6(14) . .
O91 K2 N62 C63 -101.6(15) . .
N51 K2 N62 C63 146.2(14) . .
N52 K2 N62 C63 155.0(13) . .
C55 K2 N62 C63 118.1(14) . .
C53 K2 N62 C63 134.5(13) . .
C85 K2 N62 C63 10.7(15) . .
C54 K2 N62 C63 114.6(13) . .
O81 K2 N62 N61 -129.3(9) . .
O91' K2 N62 N61 68(2) . .
N72 K2 N62 N61 54.7(8) . .
O91 K2 N62 N61 96.6(10) . .
N51 K2 N62 N61 -15.5(7) . .
N52 K2 N62 N61 -6.8(8) . .
C55 K2 N62 N61 -43.6(8) . .
C53 K2 N62 N61 -27.3(9) . .
C85 K2 N62 N61 -151.1(10) . .
C54 K2 N62 N61 -47.1(8) . .
N61 N62 C63 C64 -1.8(15) . .
K2 N62 C63 C64 -164.6(9) . .
N62 C63 C64 C65 0.8(14) . .
N62 N61 C65 C64 -1.7(12) . .
B2 N61 C65 C64 -178.4(10) . .
C63 C64 C65 N61 0.6(12) . .
N61 B2 N71 C75 -102.5(11) . .
N51 B2 N71 C75 141.5(9) . .
C13 B2 N71 C75 23.8(13) . .
N61 B2 N71 N72 71.8(11) . .
N51 B2 N71 N72 -44.1(12) . .
C13 B2 N71 N72 -161.9(8) . .
N61 B2 N71 K1 170.8(6) . 2_666
N51 B2 N71 K1 54.9(8) . 2_666
C13 B2 N71 K1 -62.9(7) . 2_666
C75 N71 N72 C73 0.7(12) . .
B2 N71 N72 C73 -174.7(10) . .
K1 N71 N72 C73 78.6(9) 2_666 .
C75 N71 N72 K2 178.8(6) . .
B2 N71 N72 K2 3.4(12) . .
K1 N71 N72 K2 -103.3(5) 2_666 .
C75 N71 N72 K1 -77.9(7) . 2_666
B2 N71 N72 K1 106.7(9) . 2_666
O81 K2 N72 C73 115(2) . .
O91' K2 N72 C73 -47.7(13) . .
O91 K2 N72 C73 -26.5(13) . .
N62 K2 N72 C73 129.7(13) . .
N51 K2 N72 C73 -162.8(14) . .
N52 K2 N72 C73 -132.8(13) . .
C55 K2 N72 C73 -168.5(13) . .
C53 K2 N72 C73 -129.2(13) . .
C85 K2 N72 C73 62(2) . .
C54 K2 N72 C73 -147.8(12) . .
O81 K2 N72 N71 -63(2) . .
O91' K2 N72 N71 135.0(8) . .
O91 K2 N72 N71 156.2(8) . .
N62 K2 N72 N71 -47.6(7) . .
N51 K2 N72 N71 19.9(6) . .
N52 K2 N72 N71 49.9(7) . .
C55 K2 N72 N71 14.2(7) . .
C53 K2 N72 N71 53.5(7) . .
C85 K2 N72 N71 -115.6(17) . .
C54 K2 N72 N71 34.9(8) . .
O81 K2 N72 K1 -136(2) . 2_666
O91' K2 N72 K1 62.1(4) . 2_666
O91 K2 N72 K1 83.3(4) . 2_666
N62 K2 N72 K1 -120.5(3) . 2_666
N51 K2 N72 K1 -52.9(3) . 2_666
N52 K2 N72 K1 -23.0(2) . 2_666
C55 K2 N72 K1 -58.7(3) . 2_666
C53 K2 N72 K1 -19.4(3) . 2_666
C85 K2 N72 K1 171.6(16) . 2_666
C54 K2 N72 K1 -38.0(3) . 2_666
N71 N72 C73 C74 -1.4(14) . .
K2 N72 C73 C74 -178.9(9) . .
K1 N72 C73 C74 62.3(10) 2_666 .
N72 C73 C74 C75 1.6(15) . .
N72 C73 C74 K1 -61.7(10) . 2_666
N72 N71 C75 C74 0.3(12) . .
B2 N71 C75 C74 175.2(10) . .
K1 N71 C75 C74 -85.8(8) 2_666 .
N72 N71 C75 K1 86.1(7) . 2_666
B2 N71 C75 K1 -99.0(10) . 2_666
C73 C74 C75 N71 -1.1(13) . .
K1 C74 C75 N71 76.0(7) 2_666 .
C73 C74 C75 K1 -77.1(9) . 2_666
O91' K2 O81 C85 78(2) . .
N72 K2 O81 C85 -85(3) . .
O91 K2 O81 C85 54(2) . .
N62 K2 O81 C85 -99(2) . .
N51 K2 O81 C85 -160.2(19) . .
N52 K2 O81 C85 171.2(18) . .
C55 K2 O81 C85 -161(2) . .
C53 K2 O81 C85 160.8(19) . .
C54 K2 O81 C85 175(2) . .
O91' K2 O81 C82 -155.2(16) . .
N72 K2 O81 C82 42(3) . .
O91 K2 O81 C82 -179.0(15) . .
N62 K2 O81 C82 28.0(16) . .
N51 K2 O81 C82 -33.2(16) . .
N52 K2 O81 C82 -61.8(16) . .
C55 K2 O81 C82 -34.5(16) . .
C53 K2 O81 C82 -72.2(16) . .
C85 K2 O81 C82 127(3) . .
C54 K2 O81 C82 -57.7(15) . .
C85 O81 C82 C83 24(3) . .
K2 O81 C82 C83 -101.7(17) . .
O81 C82 C83 C84 -17(2) . .
C82 C83 C84 C85 7(3) . .
C82 O81 C85 C84 -20(3) . .
K2 O81 C85 C84 109(2) . .
C82 O81 C85 K2 -129(2) . .
C83 C84 C85 O81 8(4) . .
C83 C84 C85 K2 60(3) . .
O91' K2 C85 O81 -102.6(19) . .
N72 K2 C85 O81 145.1(13) . .
O91 K2 C85 O81 -129.6(19) . .
N62 K2 C85 O81 84.2(19) . .
N51 K2 C85 O81 26(2) . .
N52 K2 C85 O81 -13(3) . .
C55 K2 C85 O81 20(2) . .
C53 K2 C85 O81 -22(2) . .
C54 K2 C85 O81 -5(2) . .
O81 K2 C85 C84 -92(4) . .
O91' K2 C85 C84 165(2) . .
N72 K2 C85 C84 53(4) . .
O91 K2 C85 C84 138(2) . .
N62 K2 C85 C84 -8(2) . .
N51 K2 C85 C84 -67(2) . .
N52 K2 C85 C84 -105(2) . .
C55 K2 C85 C84 -72(2) . .
C53 K2 C85 C84 -114(2) . .
C54 K2 C85 C84 -97(2) . .
O81 K2 O91 C92 16(2) . .
O91' K2 O91 C92 -43.8(18) . .
N72 K2 O91 C92 -174(2) . .
N62 K2 O91 C92 147.3(18) . .
N51 K2 O91 C92 -124.6(19) . .
N52 K2 O91 C92 -114(2) . .
C55 K2 O91 C92 -97(2) . .
C53 K2 O91 C92 -90(2) . .
C85 K2 O91 C92 34(2) . .
C54 K2 O91 C92 -77(2) . .
O81 K2 O91 C95 151.9(19) . .
O91' K2 O91 C95 92(2) . .
N72 K2 O91 C95 -38.2(19) . .
N62 K2 O91 C95 -77(2) . .
N51 K2 O91 C95 11(2) . .
N52 K2 O91 C95 22(2) . .
C55 K2 O91 C95 39(2) . .
C53 K2 O91 C95 46(2) . .
C85 K2 O91 C95 169.4(19) . .
C54 K2 O91 C95 59(2) . .
C95 O91 C92 C93 -22(3) . .
K2 O91 C92 C93 116(2) . .
O91 C92 C93 C94 12(3) . .
C92 C93 C94 C95 6(3) . .
C92 C93 C94 C93' 42(3) . .
C92 C93 C94 C95' -82(2) . .
C93 C94 C95 O91 -17(4) . .
C93' C94 C95 O91 -63(4) . .
C95' C94 C95 O91 48(3) . .
C92 O91 C95 C94 26(4) . .
K2 O91 C95 C94 -115(3) . .
O81 K2 O91' C95' 127.1(18) . .
N72 K2 O91' C95' -57.5(18) . .
O91 K2 O91' C95' -108(2) . .
N62 K2 O91' C95' -70(3) . .
N51 K2 O91' C95' 7.7(19) . .
N52 K2 O91' C95' 4.2(17) . .
C55 K2 O91' C95' 35.8(19) . .
C53 K2 O91' C95' 26.7(17) . .
C85 K2 O91' C95' 148.3(18) . .
C54 K2 O91' C95' 44.1(18) . .
K2 O91' C95' C94 109.0(18) . .
C95 C94 C95' O91' -39(3) . .
C93 C94 C95' O91' 67(2) . .
C93' C94 C95' O91' 11(3) . .
