#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:49:12 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178583 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/94/4069429.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_4069429
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            'C43 H62 B2 K2 N12 O8'
_chemical_formula_weight         974.87
_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                110.104(6)
_cell_angle_beta                 107.520(6)
_cell_angle_gamma                92.996(6)
_cell_formula_units_Z            2
_cell_length_a                   13.4501(11)
_cell_length_b                   13.8661(10)
_cell_length_c                   16.1710(13)
_cell_measurement_reflns_used    19004
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      3.5
_cell_volume                     2659.6(4)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0680
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28579
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.43
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_T_max  0.9565
_exptl_absorpt_correction_T_min  0.9477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS (Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.595
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         9346
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.0908
_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)+(0.1998P)²+0.0915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2601
_refine_ls_wR_factor_ref         0.2891
_reflns_number_gt                6404
_reflns_number_total             9346
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900190r_si_001.cif
_cod_data_source_block           wa709
_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               4069429
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 0.91038(7) 0.59823(8) 0.41695(6) 0.0373(3) Uani 1 1 d . . .
B1 B 1.1190(4) 0.3550(4) 0.7995(3) 0.0336(10) Uani 1 1 d . . .
B2 B 0.8322(3) 0.5550(4) 0.6358(3) 0.0325(10) Uani 1 1 d . . .
N11 N 1.0702(3) 0.2439(3) 0.7224(2) 0.0338(8) Uani 1 1 d . . .
N12 N 1.0481(3) 0.2260(3) 0.6294(3) 0.0425(9) Uani 1 1 d . . .
C13 C 0.9993(4) 0.1271(4) 0.5831(4) 0.0482(12) Uani 1 1 d . . .
H13 H 0.9751 0.0932 0.5169 0.058 Uiso 1 1 calc R . .
C14 C 0.9883(5) 0.0798(4) 0.6432(4) 0.0606(14) Uani 1 1 d . . .
H14 H 0.9565 0.0102 0.6276 0.073 Uiso 1 1 calc R . .
C15 C 1.0340(4) 0.1570(4) 0.7312(4) 0.0522(12) Uani 1 1 d . . .
H15 H 1.0391 0.1499 0.7886 0.063 Uiso 1 1 calc R . .
N21 N 1.2388(3) 0.3844(3) 0.8089(2) 0.0350(8) Uani 1 1 d . . .
N22 N 1.2614(3) 0.3842(4) 0.7325(3) 0.0527(11) Uani 1 1 d . . .
C23 C 1.3652(4) 0.4259(5) 0.7648(4) 0.0540(13) Uani 1 1 d . . .
H23 H 1.4039 0.4351 0.7268 0.065 Uiso 1 1 calc R . .
C24 C 1.4073(4) 0.4532(4) 0.8601(4) 0.0518(13) Uani 1 1 d . . .
H24 H 1.4782 0.4840 0.8996 0.062 Uiso 1 1 calc R . .
C25 C 1.3254(4) 0.4267(4) 0.8860(3) 0.0475(12) Uani 1 1 d . . .
H25 H 1.3291 0.4364 0.9480 0.057 Uiso 1 1 calc R . .
N31 N 1.1188(3) 0.3520(3) 0.8940(3) 0.0417(9) Uani 1 1 d . . .
N32 N 1.1827(4) 0.2967(4) 0.9379(3) 0.0600(12) Uani 1 1 d . . .
C33 C 1.1587(5) 0.3106(6) 1.0149(4) 0.0679(16) Uani 1 1 d . . .
H33 H 1.1920 0.2827 1.0602 0.082 Uiso 1 1 calc R . .
C34 C 1.0803(5) 0.3698(5) 1.0215(4) 0.0649(15) Uani 1 1 d . . .
H34 H 1.0493 0.3889 1.0691 0.078 Uiso 1 1 calc R . .
C35 C 1.0573(4) 0.3949(4) 0.9437(3) 0.0499(12) Uani 1 1 d . . .
H35 H 1.0061 0.4360 0.9274 0.060 Uiso 1 1 calc R . .
N41 N 0.7336(3) 0.5419(3) 0.6650(3) 0.0397(9) Uani 1 1 d . . .
N42 N 0.6376(3) 0.5623(4) 0.6188(3) 0.0568(12) Uani 1 1 d . . .
C43 C 0.5747(4) 0.5492(5) 0.6650(5) 0.0678(17) Uani 1 1 d . . .
H43 H 0.5026 0.5578 0.6485 0.081 Uiso 1 1 calc R . .
C44 C 0.6261(4) 0.5212(5) 0.7408(5) 0.0673(16) Uani 1 1 d . . .
H44 H 0.5981 0.5078 0.7840 0.081 Uiso 1 1 calc R . .
C45 C 0.7268(4) 0.5180(4) 0.7373(4) 0.0497(12) Uani 1 1 d . . .
H45 H 0.7830 0.5015 0.7794 0.060 Uiso 1 1 calc R . .
N51 N 0.8070(3) 0.4821(3) 0.5310(2) 0.0340(8) Uani 1 1 d . . .
N52 N 0.8770(3) 0.4218(3) 0.5023(2) 0.0370(8) Uani 1 1 d . . .
C53 C 0.8323(4) 0.3733(4) 0.4097(3) 0.0419(10) Uani 1 1 d . . .
H53 H 0.8626 0.3250 0.3710 0.050 Uiso 1 1 calc R . .
C54 C 0.7336(4) 0.4033(4) 0.3769(3) 0.0482(12) Uani 1 1 d . . .
H54 H 0.6865 0.3811 0.3142 0.058 Uiso 1 1 calc R . .
C55 C 0.7216(4) 0.4715(4) 0.4559(3) 0.0424(11) Uani 1 1 d . . .
H55 H 0.6628 0.5060 0.4580 0.051 Uiso 1 1 calc R . .
N61 N 0.8522(3) 0.6702(3) 0.6435(2) 0.0342(8) Uani 1 1 d . . .
N62 N 0.9106(3) 0.6980(3) 0.5971(3) 0.0441(9) Uani 1 1 d . . .
C63 C 0.9327(4) 0.8026(4) 0.6348(4) 0.0531(13) Uani 1 1 d . . .
H63 H 0.9725 0.8439 0.6155 0.064 Uiso 1 1 calc R . .
C64 C 0.8903(5) 0.8432(4) 0.7055(4) 0.0553(13) Uani 1 1 d . . .
H64 H 0.8950 0.9143 0.7427 0.066 Uiso 1 1 calc R . .
C65 C 0.8397(4) 0.7562(4) 0.7093(4) 0.0486(11) Uani 1 1 d . . .
H65 H 0.8025 0.7566 0.7508 0.058 Uiso 1 1 calc R . .
C71 C 1.0553(3) 0.4411(3) 0.7745(3) 0.0302(8) Uani 1 1 d . . .
C72 C 0.9558(3) 0.4308(3) 0.7121(3) 0.0301(8) Uani 1 1 d . . .
H72 H 0.9071 0.3670 0.6786 0.036 Uiso 1 1 calc R . .
C73 C 0.9340(3) 0.5318(3) 0.7035(3) 0.0298(8) Uani 1 1 d . . .
C74 C 1.0210(3) 0.6035(3) 0.7641(3) 0.0353(9) Uani 1 1 d . . .
H74 H 1.0290 0.6755 0.7739 0.042 Uiso 1 1 calc R . .
C75 C 1.1027(3) 0.5541(3) 0.8132(3) 0.0385(10) Uani 1 1 d . . .
H75A H 1.1179 0.5850 0.8817 0.046 Uiso 1 1 calc R . .
H75B H 1.1693 0.5636 0.8005 0.046 Uiso 1 1 calc R . .
K2 K 0.5000 1.0000 0.5000 0.0502(4) Uani 1 2 d SD . .
O81 O 0.6316(3) 1.1240(4) 0.6853(3) 0.0813(13) Uani 1 1 d D . .
C82 C 0.6107(7) 1.2080(7) 0.7518(6) 0.099(3) Uani 1 1 d D . .
H82A H 0.5737 1.1820 0.7864 0.119 Uiso 1 1 calc R . .
H82B H 0.5639 1.2468 0.7200 0.119 Uiso 1 1 calc R . .
C83 C 0.7055(9) 1.2749(8) 0.8148(9) 0.131(4) Uani 1 1 d D . .
H83A H 0.7080 1.2938 0.8803 0.158 Uiso 1 1 calc R . .
H83B H 0.7140 1.3394 0.8024 0.158 Uiso 1 1 calc R . .
C84 C 0.7883(9) 1.2117(13) 0.7961(10) 0.198(8) Uani 1 1 d D . .
H84A H 0.8433 1.2528 0.7865 0.237 Uiso 1 1 calc R . .
H84B H 0.8226 1.1925 0.8502 0.237 Uiso 1 1 calc R . .
C85 C 0.7413(5) 1.1237(7) 0.7175(6) 0.095(2) Uani 1 1 d D . .
H85A H 0.7543 1.0609 0.7324 0.114 Uiso 1 1 calc R . .
H85B H 0.7714 1.1223 0.6684 0.114 Uiso 1 1 calc R . .
O91 O 0.3952(4) 1.1714(3) 0.5473(3) 0.0724(12) Uani 1 1 d . . .
C92 C 0.2886(5) 1.1442(6) 0.5432(5) 0.082(2) Uani 1 1 d . . .
H92A H 0.2406 1.1171 0.4772 0.098 Uiso 1 1 calc R . .
H92B H 0.2651 1.2070 0.5784 0.098 Uiso 1 1 calc R . .
C93 C 0.2832(6) 1.0633(8) 0.5840(6) 0.093(2) Uani 1 1 d . . .
H93A H 0.3330 1.0896 0.6493 0.111 Uiso 1 1 calc R . .
H93B H 0.2109 1.0490 0.5852 0.111 Uiso 1 1 calc R . .
O94 O 0.3085(3) 0.9729(4) 0.5323(3) 0.0774(13) Uani 1 1 d . . .
C95 C 0.2946(6) 0.8860(7) 0.5600(7) 0.089(2) Uani 1 1 d . . .
H95A H 0.2189 0.8675 0.5507 0.107 Uiso 1 1 calc R . .
H95B H 0.3352 0.9069 0.6275 0.107 Uiso 1 1 calc R . .
C96 C 0.3307(7) 0.7929(7) 0.5054(7) 0.103(3) Uani 1 1 d . . .
H96A H 0.3152 0.7333 0.5227 0.123 Uiso 1 1 calc R . .
H96B H 0.2927 0.7730 0.4376 0.123 Uiso 1 1 calc R . .
O97 O 0.4392(4) 0.8170(3) 0.5251(3) 0.0772(13) Uani 1 1 d . . .
C98 C 0.4845(8) 0.7286(5) 0.4830(6) 0.087(2) Uani 1 1 d . . .
H98A H 0.4430 0.6950 0.4154 0.104 Uiso 1 1 calc R . .
H98B H 0.4797 0.6769 0.5119 0.104 Uiso 1 1 calc R . .
C99 C 0.5972(7) 0.7594(6) 0.4951(5) 0.090(2) Uani 1 1 d . . .
H99A H 0.6394 0.7920 0.5627 0.108 Uiso 1 1 calc R . .
H99B H 0.6259 0.6968 0.4670 0.108 Uiso 1 1 calc R . .
K3 K 0.5000 1.0000 1.0000 0.0467(4) Uani 1 2 d SD . .
O101 O 0.4591(7) 1.1592(8) 0.9312(7) 0.065(3) Uani 0.450(9) 1 d P . 1
C102 C 0.350(3) 1.163(4) 0.890(3) 0.102(15) Uani 0.450(9) 1 d P . 1
H10A H 0.3441 1.2112 0.8557 0.122 Uiso 0.450(9) 1 calc PR . 1
H10B H 0.3182 1.1901 0.9393 0.122 Uiso 0.450(9) 1 calc PR . 1
C103 C 0.293(3) 1.055(2) 0.823(2) 0.114(12) Uani 0.450(9) 1 d P . 1
H10C H 0.2174 1.0580 0.7927 0.137 Uiso 0.450(9) 1 calc PR . 1
H10D H 0.3245 1.0293 0.7736 0.137 Uiso 0.450(9) 1 calc PR . 1
O104 O 0.2983(9) 0.9852(8) 0.8721(9) 0.084(4) Uani 0.450(9) 1 d P . 1
C105 C 0.2503(14) 0.8845(15) 0.8121(13) 0.083(5) Uani 0.450(9) 1 d P . 1
H10E H 0.2845 0.8598 0.7641 0.099 Uiso 0.450(9) 1 calc PR . 1
H10F H 0.1748 0.8836 0.7796 0.099 Uiso 0.450(9) 1 calc PR . 1
C106 C 0.2583(19) 0.809(2) 0.866(2) 0.125(10) Uani 0.450(9) 1 d P . 1
H10G H 0.2185 0.8300 0.9101 0.150 Uiso 0.450(9) 1 calc PR . 1
H10H H 0.2248 0.7372 0.8207 0.150 Uiso 0.450(9) 1 calc PR . 1
O107 O 0.3597(8) 0.8078(7) 0.9149(7) 0.076(3) Uani 0.450(9) 1 d P . 1
C108 C 0.354(4) 0.742(4) 0.966(4) 0.126(14) Uiso 0.450(9) 1 d P . 1
H10I H 0.3139 0.6712 0.9250 0.151 Uiso 0.450(9) 1 calc PR . 1
H10J H 0.3226 0.7733 1.0158 0.151 Uiso 0.450(9) 1 calc PR . 1
C109 C 0.4833(18) 0.7431(19) 1.0112(18) 0.075(6) Uani 0.450(9) 1 d P . 1
H10K H 0.4937 0.6971 1.0472 0.089 Uiso 0.450(9) 1 calc PR . 1
H10L H 0.5109 0.7140 0.9592 0.089 Uiso 0.450(9) 1 calc PR . 1
O201 O 0.5552(6) 1.1869(6) 0.9818(6) 0.067(3) Uani 0.550(9) 1 d P . 2
C202 C 0.4702(15) 1.2390(19) 0.9557(14) 0.075(5) Uani 0.550(9) 1 d P . 2
H20A H 0.4938 1.2942 0.9366 0.089 Uiso 0.550(9) 1 calc PR . 2
H20B H 0.4464 1.2720 1.0095 0.089 Uiso 0.550(9) 1 calc PR . 2
C203 C 0.379(2) 1.160(3) 0.8743(16) 0.058(5) Uani 0.550(9) 1 d PU . 2
H20C H 0.3203 1.1956 0.8541 0.070 Uiso 0.550(9) 1 calc PR . 2
H20D H 0.4034 1.1270 0.8207 0.070 Uiso 0.550(9) 1 calc PR . 2
O204 O 0.3437(6) 1.0830(6) 0.9015(6) 0.072(3) Uani 0.550(9) 1 d P . 2
C205 C 0.2606(13) 1.0180(16) 0.8317(11) 0.076(5) Uani 0.550(9) 1 d P . 2
H20E H 0.2813 0.9825 0.7765 0.091 Uiso 0.550(9) 1 calc PR . 2
H20F H 0.2039 1.0572 0.8136 0.091 Uiso 0.550(9) 1 calc PR . 2
C206 C 0.2191(12) 0.9344(16) 0.8663(16) 0.107(6) Uani 0.550(9) 1 d P . 2
H20G H 0.1976 0.9701 0.9211 0.128 Uiso 0.550(9) 1 calc PR . 2
H20H H 0.1565 0.8857 0.8157 0.128 Uiso 0.550(9) 1 calc PR . 2
O207 O 0.2988(7) 0.8795(7) 0.8906(6) 0.077(3) Uani 0.550(9) 1 d P . 2
C208 C 0.2660(15) 0.8139(15) 0.9337(18) 0.117(7) Uani 0.550(9) 1 d P . 2
H20I H 0.1980 0.7670 0.8920 0.140 Uiso 0.550(9) 1 calc PR . 2
H20J H 0.2581 0.8564 0.9940 0.140 Uiso 0.550(9) 1 calc PR . 2
C209 C 0.3656(18) 0.7450(13) 0.951(2) 0.100(9) Uani 0.550(9) 1 d PU . 2
H20K H 0.3457 0.6878 0.9693 0.120 Uiso 0.550(9) 1 calc PR . 2
H20L H 0.3838 0.7150 0.8933 0.120 Uiso 0.550(9) 1 calc PR . 2
O301 O 0.6196(18) 0.9157(15) 0.8841(14) 0.258(9) Uiso 0.578(11) 1 d PD A 1
C302 C 0.657(3) 0.959(2) 0.830(2) 0.258(9) Uiso 0.578(11) 1 d PD A 1
H30A H 0.5959 0.9699 0.7833 0.310 Uiso 0.578(11) 1 calc PR A 1
H30B H 0.7026 1.0271 0.8706 0.310 Uiso 0.578(11) 1 calc PR A 1
C303 C 0.713(3) 0.892(2) 0.784(2) 0.258(9) Uiso 0.578(11) 1 d PD A 1
H30C H 0.7903 0.9193 0.8127 0.310 Uiso 0.578(11) 1 calc PR A 1
H30D H 0.6901 0.8801 0.7169 0.310 Uiso 0.578(11) 1 calc PR A 1
C304 C 0.688(3) 0.793(2) 0.798(2) 0.258(9) Uiso 0.578(11) 1 d PD A 1
H30E H 0.6598 0.7332 0.7369 0.310 Uiso 0.578(11) 1 calc PR A 1
H30F H 0.7521 0.7774 0.8375 0.310 Uiso 0.578(11) 1 calc PR A 1
C305 C 0.613(3) 0.8068(15) 0.841(2) 0.258(9) Uiso 0.578(11) 1 d PD A 1
H30G H 0.6273 0.7746 0.8884 0.310 Uiso 0.578(11) 1 calc PR A 1
H30H H 0.5415 0.7745 0.7944 0.310 Uiso 0.578(11) 1 calc PR A 1
O401 O 0.4854(10) 0.9133(10) 0.8083(8) 0.096(4) Uiso 0.422(11) 1 d PD A 2
C402 C 0.5587(11) 0.9577(10) 0.7822(9) 0.060(4) Uiso 0.422(11) 1 d PD A 2
H40A H 0.5231 1.0018 0.7497 0.072 Uiso 0.422(11) 1 calc PR A 2
H40B H 0.6147 1.0050 0.8404 0.072 Uiso 0.422(11) 1 calc PR A 2
C403 C 0.605(2) 0.8997(18) 0.730(2) 0.153(11) Uiso 0.422(11) 1 d PD A 2
H40C H 0.6817 0.9080 0.7628 0.183 Uiso 0.422(11) 1 calc PR A 2
H40D H 0.5920 0.9103 0.6705 0.183 Uiso 0.422(11) 1 calc PR A 2
C404 C 0.544(2) 0.7973(16) 0.7171(16) 0.116(8) Uiso 0.422(11) 1 d PD A 2
H40E H 0.4851 0.7706 0.6563 0.139 Uiso 0.422(11) 1 calc PR A 2
H40F H 0.5913 0.7450 0.7167 0.139 Uiso 0.422(11) 1 calc PR A 2
C405 C 0.5050(19) 0.8121(14) 0.7875(15) 0.111(7) Uiso 0.422(11) 1 d PD A 2
H40G H 0.5573 0.8050 0.8422 0.133 Uiso 0.422(11) 1 calc PR A 2
H40H H 0.4391 0.7619 0.7671 0.133 Uiso 0.422(11) 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'
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
N62 K1 N52 87.29(11) . 2_766
N62 K1 N12 100.40(12) . 2_766
N52 K1 N12 98.19(11) 2_766 2_766
N62 K1 N22 116.92(13) . 2_766
N52 K1 N22 152.30(12) 2_766 2_766
N12 K1 N22 65.88(12) 2_766 2_766
N62 K1 C72 144.60(12) . 2_766
N52 K1 C72 65.06(10) 2_766 2_766
N12 K1 C72 64.69(11) 2_766 2_766
N22 K1 C72 87.33(11) 2_766 2_766
N62 K1 C71 161.16(12) . 2_766
N52 K1 C71 90.33(10) 2_766 2_766
N12 K1 C71 61.45(11) 2_766 2_766
N22 K1 C71 62.34(11) 2_766 2_766
C72 K1 C71 25.58(10) 2_766 2_766
N62 K1 C53 93.12(12) . .
N52 K1 C53 89.61(12) 2_766 .
N12 K1 C53 164.66(11) 2_766 .
N22 K1 C53 101.52(13) 2_766 .
C72 K1 C53 107.57(12) 2_766 .
C71 K1 C53 105.56(11) 2_766 .
N62 K1 C54 92.29(13) . .
N52 K1 C54 114.89(12) 2_766 .
N12 K1 C54 145.11(12) 2_766 .
N22 K1 C54 79.37(12) 2_766 .
C72 K1 C54 118.62(12) 2_766 .
C71 K1 C54 105.62(12) 2_766 .
C53 K1 C54 25.34(12) . .
N62 K1 N52 71.54(10) . .
N52 K1 N52 78.95(11) 2_766 .
N12 K1 N52 171.46(10) 2_766 .
N22 K1 N52 119.88(11) 2_766 .
C72 K1 N52 120.24(10) 2_766 .
C71 K1 N52 126.26(10) 2_766 .
C53 K1 N52 23.80(10) . .
C54 K1 N52 40.69(10) . .
N62 K1 C55 69.28(12) . .
N52 K1 C55 117.76(11) 2_766 .
N12 K1 C55 141.22(12) 2_766 .
N22 K1 C55 85.17(11) 2_766 .
C72 K1 C55 142.39(11) 2_766 .
C71 K1 C55 127.63(11) 2_766 .
C53 K1 C55 39.11(12) . .
C54 K1 C55 23.82(12) . .
N52 K1 C55 39.38(10) . .
N62 K1 N51 55.92(10) . .
N52 K1 N51 96.28(10) 2_766 .
N12 K1 N51 151.52(10) 2_766 .
N22 K1 N51 108.23(10) 2_766 .
C72 K1 N51 143.74(10) 2_766 .
C71 K1 N51 142.90(10) 2_766 .
C53 K1 N51 38.38(10) . .
C54 K1 N51 39.14(10) . .
N52 K1 N51 23.84(9) . .
C55 K1 N51 23.31(9) . .
N62 K1 C73 141.25(11) . 2_766
N52 K1 C73 54.16(9) 2_766 2_766
N12 K1 C73 90.08(11) 2_766 2_766
N22 K1 C73 101.47(11) 2_766 2_766
C72 K1 C73 25.62(10) 2_766 2_766
C71 K1 C73 42.00(10) 2_766 2_766
C53 K1 C73 83.78(11) . 2_766
C54 K1 C73 100.11(12) . 2_766
N52 K1 C73 94.62(10) . 2_766
C55 K1 C73 121.92(11) . 2_766
N51 K1 C73 118.21(9) . 2_766
N31 B1 N11 108.1(4) . .
N31 B1 N21 107.5(3) . .
N11 B1 N21 109.8(3) . .
N31 B1 C71 111.5(3) . .
N11 B1 C71 111.2(3) . .
N21 B1 C71 108.6(3) . .
N41 B2 N61 107.1(3) . .
N41 B2 N51 109.4(3) . .
N61 B2 N51 107.8(3) . .
N41 B2 C73 110.9(3) . .
N61 B2 C73 109.8(3) . .
N51 B2 C73 111.7(3) . .
C15 N11 N12 109.5(4) . .
C15 N11 B1 129.0(4) . .
N12 N11 B1 121.2(3) . .
C13 N12 N11 105.7(4) . .
C13 N12 K1 136.7(3) . 2_766
N11 N12 K1 117.1(2) . 2_766
N12 C13 C14 111.8(5) . .
N12 C13 H13 124.1 . .
C14 C13 H13 124.1 . .
C15 C14 C13 104.1(4) . .
C15 C14 H14 127.9 . .
C13 C14 H14 127.9 . .
N11 C15 C14 108.9(5) . .
N11 C15 H15 125.5 . .
C14 C15 H15 125.5 . .
C25 N21 N22 110.1(4) . .
C25 N21 B1 129.8(4) . .
N22 N21 B1 119.3(3) . .
C23 N22 N21 105.4(4) . .
C23 N22 K1 129.4(4) . 2_766
N21 N22 K1 116.4(3) . 2_766
N22 C23 C24 110.7(5) . .
N22 C23 H23 124.7 . .
C24 C23 H23 124.7 . .
C25 C24 C23 105.3(4) . .
C25 C24 H24 127.3 . .
C23 C24 H24 127.3 . .
N21 C25 C24 108.5(4) . .
N21 C25 H25 125.8 . .
C24 C25 H25 125.8 . .
C35 N31 N32 109.6(4) . .
C35 N31 B1 128.2(4) . .
N32 N31 B1 122.1(4) . .
C33 N32 N31 104.6(4) . .
N32 C33 C34 112.5(5) . .
N32 C33 H33 123.7 . .
C34 C33 H33 123.7 . .
C35 C34 C33 104.2(5) . .
C35 C34 H34 127.9 . .
C33 C34 H34 127.9 . .
N31 C35 C34 109.0(5) . .
N31 C35 H35 125.5 . .
C34 C35 H35 125.5 . .
C45 N41 N42 110.0(4) . .
C45 N41 B2 128.8(4) . .
N42 N41 B2 121.0(4) . .
C43 N42 N41 104.7(4) . .
N42 C43 C44 112.8(5) . .
N42 C43 H43 123.6 . .
C44 C43 H43 123.6 . .
C45 C44 C43 103.0(5) . .
C45 C44 H44 128.5 . .
C43 C44 H44 128.5 . .
N41 C45 C44 109.5(5) . .
N41 C45 H45 125.2 . .
C44 C45 H45 125.2 . .
C55 N51 N52 109.7(3) . .
C55 N51 B2 128.3(4) . .
N52 N51 B2 121.8(3) . .
C55 N51 K1 77.8(3) . .
N52 N51 K1 74.3(2) . .
B2 N51 K1 111.8(2) . .
C53 N52 N51 105.8(3) . .
C53 N52 K1 116.9(3) . 2_766
N51 N52 K1 136.4(2) . 2_766
C53 N52 K1 74.9(2) . .
N51 N52 K1 81.8(2) . .
K1 N52 K1 101.05(11) 2_766 .
N52 C53 C54 111.1(4) . .
N52 C53 K1 81.3(3) . .
C54 C53 K1 79.8(3) . .
N52 C53 H53 124.5 . .
C54 C53 H53 124.5 . .
K1 C53 H53 106.9 . .
C55 C54 C53 104.1(4) . .
C55 C54 K1 81.9(3) . .
C53 C54 K1 74.9(3) . .
C55 C54 H54 127.9 . .
C53 C54 H54 127.9 . .
K1 C54 H54 109.1 . .
N51 C55 C54 109.2(4) . .
N51 C55 K1 78.9(3) . .
C54 C55 K1 74.3(3) . .
N51 C55 H55 125.4 . .
C54 C55 H55 125.4 . .
K1 C55 H55 113.6 . .
C65 N61 N62 110.2(4) . .
C65 N61 B2 127.0(4) . .
N62 N61 B2 120.9(3) . .
C63 N62 N61 105.5(4) . .
C63 N62 K1 118.3(3) . .
N61 N62 K1 130.2(3) . .
N62 C63 C64 111.7(5) . .
N62 C63 H63 124.2 . .
C64 C63 H63 124.2 . .
C65 C64 C63 104.2(4) . .
C65 C64 H64 127.9 . .
C63 C64 H64 127.9 . .
N61 C65 C64 108.4(5) . .
N61 C65 H65 125.8 . .
C64 C65 H65 125.8 . .
C72 C71 C75 106.2(3) . .
C72 C71 B1 130.6(4) . .
C75 C71 B1 123.0(3) . .
C72 C71 K1 75.2(2) . 2_766
C75 C71 K1 92.8(3) . 2_766
B1 C71 K1 96.9(2) . 2_766
C71 C72 C73 111.8(3) . .
C71 C72 K1 79.2(2) . 2_766
C73 C72 K1 90.8(2) . 2_766
C71 C72 H72 124.1 . .
C73 C72 H72 124.1 . .
K1 C72 H72 98.9 2_766 .
C74 C73 C72 105.9(3) . .
C74 C73 B2 125.2(4) . .
C72 C73 B2 128.9(3) . .
C74 C73 K1 88.9(3) . 2_766
C72 C73 K1 63.6(2) . 2_766
B2 C73 K1 111.9(2) . 2_766
C73 C74 C75 110.9(4) . .
C73 C74 H74 124.5 . .
C75 C74 H74 124.5 . .
C74 C75 C71 105.1(3) . .
C74 C75 K1 83.3(2) . 2_766
C71 C75 K1 62.3(2) . 2_766
C74 C75 H75A 110.7 . .
C71 C75 H75A 110.7 . .
K1 C75 H75A 165.9 2_766 .
C74 C75 H75B 110.7 . .
C71 C75 H75B 110.7 . .
K1 C75 H75B 65.6 2_766 .
H75A C75 H75B 108.8 . .
O94 K2 O94 180.0 2_676 .
O94 K2 O97 119.18(15) 2_676 .
O94 K2 O97 60.82(15) . .
O94 K2 O97 60.82(15) 2_676 2_676
O94 K2 O97 119.18(15) . 2_676
O97 K2 O97 180.000(1) . 2_676
O94 K2 O91 119.58(16) 2_676 .
O94 K2 O91 60.42(15) . .
O97 K2 O91 119.80(15) . .
O97 K2 O91 60.20(15) 2_676 .
O94 K2 O91 60.42(15) 2_676 2_676
O94 K2 O91 119.58(16) . 2_676
O97 K2 O91 60.20(15) . 2_676
O97 K2 O91 119.80(15) 2_676 2_676
O91 K2 O91 180.000(2) . 2_676
O94 K2 O81 80.96(14) 2_676 .
O94 K2 O81 99.04(14) . .
O97 K2 O81 100.02(14) . .
O97 K2 O81 79.98(14) 2_676 .
O91 K2 O81 77.32(13) . .
O91 K2 O81 102.68(13) 2_676 .
O94 K2 O81 99.04(14) 2_676 2_676
O94 K2 O81 80.96(14) . 2_676
O97 K2 O81 79.98(14) . 2_676
O97 K2 O81 100.02(14) 2_676 2_676
O91 K2 O81 102.68(13) . 2_676
O91 K2 O81 77.32(13) 2_676 2_676
O81 K2 O81 180.0 . 2_676
C82 O81 C85 107.5(6) . .
C82 O81 K2 129.1(4) . .
C85 O81 K2 122.1(5) . .
O81 C82 C83 110.2(8) . .
O81 C82 H82A 109.6 . .
C83 C82 H82A 109.6 . .
O81 C82 H82B 109.6 . .
C83 C82 H82B 109.6 . .
H82A C82 H82B 108.1 . .
C82 C83 C84 103.3(9) . .
C82 C83 H83A 111.1 . .
C84 C83 H83A 111.1 . .
C82 C83 H83B 111.1 . .
C84 C83 H83B 111.1 . .
H83A C83 H83B 109.1 . .
C85 C84 C83 108.6(9) . .
C85 C84 H84A 110.0 . .
C83 C84 H84A 110.0 . .
C85 C84 H84B 110.0 . .
C83 C84 H84B 110.0 . .
H84A C84 H84B 108.4 . .
C84 C85 O81 108.6(8) . .
C84 C85 H85A 110.0 . .
O81 C85 H85A 110.0 . .
C84 C85 H85B 110.0 . .
O81 C85 H85B 110.0 . .
H85A C85 H85B 108.4 . .
C99 O91 C92 112.3(6) 2_676 .
C99 O91 K2 115.4(4) 2_676 .
C92 O91 K2 114.4(4) . .
O91 C92 C93 110.2(5) . .
O91 C92 H92A 109.6 . .
C93 C92 H92A 109.6 . .
O91 C92 H92B 109.6 . .
C93 C92 H92B 109.6 . .
H92A C92 H92B 108.1 . .
O94 C93 C92 110.6(7) . .
O94 C93 H93A 109.5 . .
C92 C93 H93A 109.5 . .
O94 C93 H93B 109.5 . .
C92 C93 H93B 109.5 . .
H93A C93 H93B 108.1 . .
C93 O94 C95 115.0(7) . .
C93 O94 K2 114.3(4) . .
C95 O94 K2 114.0(4) . .
O94 C95 C96 112.0(7) . .
O94 C95 H95A 109.2 . .
C96 C95 H95A 109.2 . .
O94 C95 H95B 109.2 . .
C96 C95 H95B 109.2 . .
H95A C95 H95B 107.9 . .
O97 C96 C95 108.8(7) . .
O97 C96 H96A 109.9 . .
C95 C96 H96A 109.9 . .
O97 C96 H96B 109.9 . .
C95 C96 H96B 109.9 . .
H96A C96 H96B 108.3 . .
C96 O97 C98 113.3(6) . .
C96 O97 K2 113.6(4) . .
C98 O97 K2 114.7(4) . .
O97 C98 C99 112.0(6) . .
O97 C98 H98A 109.2 . .
C99 C98 H98A 109.2 . .
O97 C98 H98B 109.2 . .
C99 C98 H98B 109.2 . .
H98A C98 H98B 107.9 . .
O91 C99 C98 109.9(6) 2_676 .
O91 C99 H99A 109.7 2_676 .
C98 C99 H99A 109.7 . .
O91 C99 H99B 109.7 2_676 .
C98 C99 H99B 109.7 . .
H99A C99 H99B 108.2 . .
O204 K3 O204 180.0(3) . 2_677
O204 K3 O201 119.5(2) . 2_677
O204 K3 O201 60.5(2) 2_677 2_677
O204 K3 O201 60.5(2) . .
O204 K3 O201 119.5(2) 2_677 .
O201 K3 O201 179.999(1) 2_677 .
O204 K3 O207 59.8(2) . .
O204 K3 O207 120.2(2) 2_677 .
O201 K3 O207 60.8(2) 2_677 .
O201 K3 O207 119.2(2) . .
O204 K3 O207 120.2(2) . 2_677
O204 K3 O207 59.8(2) 2_677 2_677
O201 K3 O207 119.2(2) 2_677 2_677
O201 K3 O207 60.8(2) . 2_677
O207 K3 O207 179.999(2) . 2_677
O204 K3 O101 34.7(3) . .
O204 K3 O101 145.3(3) 2_677 .
O201 K3 O101 154.0(2) 2_677 .
O201 K3 O101 26.0(2) . .
O207 K3 O101 93.4(3) . .
O207 K3 O101 86.6(3) 2_677 .
O204 K3 O101 145.3(3) . 2_677
O204 K3 O101 34.7(3) 2_677 2_677
O201 K3 O101 26.0(2) 2_677 2_677
O201 K3 O101 154.0(2) . 2_677
O207 K3 O101 86.6(3) . 2_677
O207 K3 O101 93.4(3) 2_677 2_677
O101 K3 O101 179.999(3) . 2_677
O204 K3 O104 152.9(3) . 2_677
O204 K3 O104 27.1(3) 2_677 2_677
O201 K3 O104 86.5(3) 2_677 2_677
O201 K3 O104 93.5(3) . 2_677
O207 K3 O104 147.1(3) . 2_677
O207 K3 O104 32.9(3) 2_677 2_677
O101 K3 O104 119.5(3) . 2_677
O101 K3 O104 60.5(3) 2_677 2_677
O204 K3 O104 27.1(3) . .
O204 K3 O104 152.9(3) 2_677 .
O201 K3 O104 93.5(3) 2_677 .
O201 K3 O104 86.5(3) . .
O207 K3 O104 32.9(3) . .
O207 K3 O104 147.1(3) 2_677 .
O101 K3 O104 60.5(3) . .
O101 K3 O104 119.5(3) 2_677 .
O104 K3 O104 180.0(3) 2_677 .
O204 K3 O107 91.6(3) . 2_677
O204 K3 O107 88.4(3) 2_677 2_677
O201 K3 O107 144.9(3) 2_677 2_677
O201 K3 O107 35.1(3) . 2_677
O207 K3 O107 151.1(3) . 2_677
O207 K3 O107 28.9(3) 2_677 2_677
O101 K3 O107 59.6(3) . 2_677
O101 K3 O107 120.4(3) 2_677 2_677
O104 K3 O107 61.2(3) 2_677 2_677
O104 K3 O107 118.8(3) . 2_677
O204 K3 O107 88.4(3) . .
O204 K3 O107 91.6(3) 2_677 .
O201 K3 O107 35.1(3) 2_677 .
O201 K3 O107 144.9(3) . .
O207 K3 O107 28.9(3) . .
O207 K3 O107 151.1(3) 2_677 .
O101 K3 O107 120.4(3) . .
O101 K3 O107 59.6(3) 2_677 .
O104 K3 O107 118.8(3) 2_677 .
O104 K3 O107 61.2(3) . .
O107 K3 O107 179.999(1) 2_677 .
C109 O101 C102 111(3) 2_677 .
C109 O101 K3 116.2(11) 2_677 .
C102 O101 K3 116(2) . .
O101 C102 C103 109(3) . .
O101 C102 H10A 109.9 . .
C103 C102 H10A 109.9 . .
O101 C102 H10B 109.9 . .
C103 C102 H10B 109.9 . .
H10A C102 H10B 108.3 . .
O104 C103 C102 111(3) . .
O104 C103 H10C 109.5 . .
C102 C103 H10C 109.5 . .
O104 C103 H10D 109.5 . .
C102 C103 H10D 109.5 . .
H10C C103 H10D 108.1 . .
C105 O104 C103 112.0(17) . .
C105 O104 K3 114.0(10) . .
C103 O104 K3 115.1(14) . .
O104 C105 C106 111.5(16) . .
O104 C105 H10E 109.3 . .
C106 C105 H10E 109.3 . .
O104 C105 H10F 109.3 . .
C106 C105 H10F 109.3 . .
H10E C105 H10F 108.0 . .
O107 C106 C105 112.8(18) . .
O107 C106 H10G 109.0 . .
C105 C106 H10G 109.0 . .
O107 C106 H10H 109.0 . .
C105 C106 H10H 109.0 . .
H10G C106 H10H 107.8 . .
C106 O107 C108 106(3) . .
C106 O107 K3 116.5(12) . .
C108 O107 K3 121(2) . .
O107 C108 C109 98(3) . .
O107 C108 H10I 112.2 . .
C109 C108 H10I 112.2 . .
O107 C108 H10J 112.2 . .
C109 C108 H10J 112.2 . .
H10I C108 H10J 109.8 . .
O101 C109 C108 114(2) 2_677 .
O101 C109 H10K 108.9 2_677 .
C108 C109 H10K 108.9 . .
O101 C109 H10L 108.9 2_677 .
C108 C109 H10L 108.9 . .
H10K C109 H10L 107.7 . .
C209 O201 C202 109.0(15) 2_677 .
C209 O201 K3 118.0(11) 2_677 .
C202 O201 K3 115.7(11) . .
O201 C202 C203 108.9(18) . .
O201 C202 H20A 109.9 . .
C203 C202 H20A 109.9 . .
O201 C202 H20B 109.9 . .
C203 C202 H20B 109.9 . .
H20A C202 H20B 108.3 . .
O204 C203 C202 110.3(17) . .
O204 C203 H20C 109.6 . .
C202 C203 H20C 109.6 . .
O204 C203 H20D 109.6 . .
C202 C203 H20D 109.6 . .
H20C C203 H20D 108.1 . .
C205 O204 C203 109.6(15) . .
C205 O204 K3 118.7(9) . .
C203 O204 K3 116.1(10) . .
O204 C205 C206 108.3(13) . .
O204 C205 H20E 110.0 . .
C206 C205 H20E 110.0 . .
O204 C205 H20F 110.0 . .
C206 C205 H20F 110.0 . .
H20E C205 H20F 108.4 . .
O207 C206 C205 109.5(14) . .
O207 C206 H20G 109.8 . .
C205 C206 H20G 109.8 . .
O207 C206 H20H 109.8 . .
C205 C206 H20H 109.8 . .
H20G C206 H20H 108.2 . .
C206 O207 C208 109.2(15) . .
C206 O207 K3 115.7(9) . .
C208 O207 K3 111.6(9) . .
O207 C208 C209 103.8(18) . .
O207 C208 H20I 111.0 . .
C209 C208 H20I 111.0 . .
O207 C208 H20J 111.0 . .
C209 C208 H20J 111.0 . .
H20I C208 H20J 109.0 . .
O201 C209 C208 104.5(15) 2_677 .
O201 C209 H20K 110.9 2_677 .
C208 C209 H20K 110.9 . .
O201 C209 H20L 110.9 2_677 .
C208 C209 H20L 110.9 . .
H20K C209 H20L 108.9 . .
C302 O301 C305 105.2(10) . .
C302 O301 K3 128.5(9) . .
C305 O301 K3 121.6(8) . .
C303 C302 O301 109.6(11) . .
C303 C302 H30A 109.7 . .
O301 C302 H30A 109.7 . .
C303 C302 H30B 109.7 . .
O301 C302 H30B 109.7 . .
H30A C302 H30B 108.2 . .
C302 C303 C304 103.3(10) . .
C302 C303 H30C 111.1 . .
C304 C303 H30C 111.1 . .
C302 C303 H30D 111.1 . .
C304 C303 H30D 111.1 . .
H30C C303 H30D 109.1 . .
C305 C304 C303 107.4(11) . .
C305 C304 H30E 110.2 . .
C303 C304 H30E 110.2 . .
C305 C304 H30F 110.2 . .
C303 C304 H30F 110.2 . .
H30E C304 H30F 108.5 . .
C304 C305 O301 106.8(12) . .
C304 C305 H30G 110.4 . .
O301 C305 H30G 110.4 . .
C304 C305 H30H 110.4 . .
O301 C305 H30H 110.4 . .
H30G C305 H30H 108.6 . .
C402 O401 C405 102.0(12) . .
C402 O401 K3 117.6(9) . .
C405 O401 K3 108.8(10) . .
C403 C402 O401 120.1(14) . .
C403 C402 H40A 107.3 . .
O401 C402 H40A 107.3 . .
C403 C402 H40B 107.3 . .
O401 C402 H40B 107.3 . .
H40A C402 H40B 106.9 . .
C402 C403 C404 95.5(15) . .
C402 C403 H40C 112.7 . .
C404 C403 H40C 112.7 . .
C402 C403 H40D 112.7 . .
C404 C403 H40D 112.7 . .
H40C C403 H40D 110.1 . .
C405 C404 C403 109.5(16) . .
C405 C404 H40E 109.8 . .
C403 C404 H40E 109.8 . .
C405 C404 H40F 109.8 . .
C403 C404 H40F 109.8 . .
H40E C404 H40F 108.2 . .
C404 C405 O401 103.0(15) . .
C404 C405 H40G 111.2 . .
O401 C405 H40G 111.2 . .
C404 C405 H40H 111.2 . .
O401 C405 H40H 111.2 . .
H40G C405 H40H 109.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 N62 2.762(4) .
K1 N52 2.836(4) 2_766
K1 N12 2.859(4) 2_766
K1 N22 2.889(4) 2_766
K1 C72 3.084(4) 2_766
K1 C71 3.134(4) 2_766
K1 C53 3.191(5) .
K1 C54 3.252(5) .
K1 N52 3.267(4) .
K1 C55 3.345(5) .
K1 N51 3.358(4) .
K1 C73 3.444(4) 2_766
B1 N31 1.544(6) .
B1 N11 1.562(6) .
B1 N21 1.590(6) .
B1 C71 1.597(6) .
B2 N41 1.557(6) .
B2 N61 1.562(6) .
B2 N51 1.566(6) .
B2 C73 1.601(5) .
N11 C15 1.345(6) .
N11 N12 1.371(5) .
N12 C13 1.333(6) .
N12 K1 2.859(4) 2_766
C13 C14 1.383(8) .
C13 H13 0.9500 .
C14 C15 1.380(8) .
C14 H14 0.9500 .
C15 H15 0.9500 .
N21 C25 1.344(6) .
N21 N22 1.357(6) .
N22 C23 1.351(6) .
N22 K1 2.889(4) 2_766
C23 C24 1.376(8) .
C23 H23 0.9500 .
C24 C25 1.365(8) .
C24 H24 0.9500 .
C25 H25 0.9500 .
N31 C35 1.343(6) .
N31 N32 1.381(5) .
N32 C33 1.332(8) .
C33 C34 1.376(9) .
C33 H33 0.9500 .
C34 C35 1.370(7) .
C34 H34 0.9500 .
C35 H35 0.9500 .
N41 C45 1.346(7) .
N41 N42 1.381(5) .
N42 C43 1.328(8) .
C43 C44 1.407(10) .
C43 H43 0.9500 .
C44 C45 1.375(7) .
C44 H44 0.9500 .
C45 H45 0.9500 .
N51 C55 1.354(5) .
N51 N52 1.371(5) .
N52 C53 1.334(6) .
N52 K1 2.836(4) 2_766
C53 C54 1.415(7) .
C53 H53 0.9500 .
C54 C55 1.365(7) .
C54 H54 0.9500 .
C55 H55 0.9500 .
N61 C65 1.356(6) .
N61 N62 1.360(5) .
N62 C63 1.343(6) .
C63 C64 1.391(8) .
C63 H63 0.9500 .
C64 C65 1.382(8) .
C64 H64 0.9500 .
C65 H65 0.9500 .
C71 C72 1.377(5) .
C71 C75 1.495(6) .
C71 K1 3.134(4) 2_766
C72 C73 1.490(6) .
C72 K1 3.084(4) 2_766
C72 H72 0.9500 .
C73 C74 1.354(6) .
C73 K1 3.444(4) 2_766
C74 C75 1.495(6) .
C74 H74 0.9500 .
C75 K1 3.537(5) 2_766
C75 H75A 0.9900 .
C75 H75B 0.9900 .
K2 O94 2.810(4) 2_676
K2 O94 2.810(4) .
K2 O97 2.822(4) .
K2 O97 2.822(4) 2_676
K2 O91 2.823(4) .
K2 O91 2.823(4) 2_676
K2 O81 2.832(5) .
K2 O81 2.832(5) 2_676
O81 C82 1.395(9) .
O81 C85 1.409(8) .
C82 C83 1.403(12) .
C82 H82A 0.9900 .
C82 H82B 0.9900 .
C83 C84 1.491(16) .
C83 H83A 0.9900 .
C83 H83B 0.9900 .
C84 C85 1.369(13) .
C84 H84A 0.9900 .
C84 H84B 0.9900 .
C85 H85A 0.9900 .
C85 H85B 0.9900 .
O91 C99 1.373(9) 2_676
O91 C92 1.440(9) .
C92 C93 1.492(12) .
C92 H92A 0.9900 .
C92 H92B 0.9900 .
C93 O94 1.372(9) .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
O94 C95 1.444(9) .
C95 C96 1.491(13) .
C95 H95A 0.9900 .
C95 H95B 0.9900 .
C96 O97 1.393(9) .
C96 H96A 0.9900 .
C96 H96B 0.9900 .
O97 C98 1.446(9) .
C98 C99 1.488(12) .
C98 H98A 0.9900 .
C98 H98B 0.9900 .
C99 O91 1.373(9) 2_676
C99 H99A 0.9900 .
C99 H99B 0.9900 .
K3 O204 2.790(7) .
K3 O204 2.790(7) 2_677
K3 O201 2.795(8) 2_677
K3 O201 2.795(8) .
K3 O207 2.804(9) .
K3 O207 2.804(9) 2_677
K3 O101 2.804(10) .
K3 O101 2.804(10) 2_677
K3 O104 2.820(12) 2_677
K3 O104 2.820(12) .
K3 O107 2.818(9) 2_677
K3 O107 2.818(9) .
O101 C109 1.38(3) 2_677
O101 C102 1.43(4) .
C102 C103 1.51(6) .
C102 H10A 0.9900 .
C102 H10B 0.9900 .
C103 O104 1.44(2) .
C103 H10C 0.9900 .
C103 H10D 0.9900 .
O104 C105 1.38(2) .
C105 C106 1.57(3) .
C105 H10E 0.9900 .
C105 H10F 0.9900 .
C106 O107 1.36(3) .
C106 H10G 0.9900 .
C106 H10H 0.9900 .
O107 C108 1.44(4) .
C108 C109 1.67(6) .
C108 H10I 0.9900 .
C108 H10J 0.9900 .
C109 O101 1.38(3) 2_677
C109 H10K 0.9900 .
C109 H10L 0.9900 .
O201 C209 1.31(2) 2_677
O201 C202 1.42(2) .
C202 C203 1.53(4) .
C202 H20A 0.9900 .
C202 H20B 0.9900 .
C203 O204 1.40(4) .
C203 H20C 0.9900 .
C203 H20D 0.9900 .
O204 C205 1.33(2) .
C205 C206 1.59(3) .
C205 H20E 0.9900 .
C205 H20F 0.9900 .
C206 O207 1.386(18) .
C206 H20G 0.9900 .
C206 H20H 0.9900 .
O207 C208 1.44(3) .
C208 C209 1.70(3) .
C208 H20I 0.9900 .
C208 H20J 0.9900 .
C209 O201 1.31(2) 2_677
C209 H20K 0.9900 .
C209 H20L 0.9900 .
O301 C302 1.401(13) .
O301 C305 1.414(12) .
C302 C303 1.393(15) .
C302 H30A 0.9900 .
C302 H30B 0.9900 .
C303 C304 1.503(18) .
C303 H30C 0.9900 .
C303 H30D 0.9900 .
C304 C305 1.370(16) .
C304 H30E 0.9900 .
C304 H30F 0.9900 .
C305 H30G 0.9900 .
C305 H30H 0.9900 .
O401 C402 1.376(14) .
O401 C405 1.386(16) .
C402 C403 1.281(19) .
C402 H40A 0.9900 .
C402 H40B 0.9900 .
C403 C404 1.52(2) .
C403 H40C 0.9900 .
C403 H40D 0.9900 .
C404 C405 1.350(19) .
C404 H40E 0.9900 .
C404 H40F 0.9900 .
C405 H40G 0.9900 .
C405 H40H 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
N31 B1 N11 C15 -0.9(6) . .
N21 B1 N11 C15 116.2(5) . .
C71 B1 N11 C15 -123.6(5) . .
N31 B1 N11 N12 171.9(3) . .
N21 B1 N11 N12 -71.1(4) . .
C71 B1 N11 N12 49.1(5) . .
C15 N11 N12 C13 -0.6(5) . .
B1 N11 N12 C13 -174.6(4) . .
C15 N11 N12 K1 172.2(3) . 2_766
B1 N11 N12 K1 -1.8(5) . 2_766
N11 N12 C13 C14 0.3(6) . .
K1 N12 C13 C14 -170.3(4) 2_766 .
N12 C13 C14 C15 0.0(6) . .
N12 N11 C15 C14 0.6(6) . .
B1 N11 C15 C14 174.0(4) . .
C13 C14 C15 N11 -0.4(6) . .
N31 B1 N21 C25 -16.8(6) . .
N11 B1 N21 C25 -134.3(4) . .
C71 B1 N21 C25 104.0(5) . .
N31 B1 N21 N22 174.9(4) . .
N11 B1 N21 N22 57.5(5) . .
C71 B1 N21 N22 -64.3(5) . .
C25 N21 N22 C23 1.1(6) . .
B1 N21 N22 C23 171.5(4) . .
C25 N21 N22 K1 -149.6(3) . 2_766
B1 N21 N22 K1 20.9(5) . 2_766
N21 N22 C23 C24 -0.7(6) . .
K1 N22 C23 C24 144.7(4) 2_766 .
N22 C23 C24 C25 0.1(7) . .
N22 N21 C25 C24 -1.1(6) . .
B1 N21 C25 C24 -170.2(4) . .
C23 C24 C25 N21 0.6(6) . .
N11 B1 N31 C35 -108.2(5) . .
N21 B1 N31 C35 133.3(5) . .
C71 B1 N31 C35 14.4(7) . .
N11 B1 N31 N32 68.4(5) . .
N21 B1 N31 N32 -50.1(6) . .
C71 B1 N31 N32 -169.0(4) . .
C35 N31 N32 C33 -1.4(6) . .
B1 N31 N32 C33 -178.5(5) . .
N31 N32 C33 C34 1.6(7) . .
N32 C33 C34 C35 -1.3(8) . .
N32 N31 C35 C34 0.7(6) . .
B1 N31 C35 C34 177.6(5) . .
C33 C34 C35 N31 0.3(7) . .
N61 B2 N41 C45 -117.8(5) . .
N51 B2 N41 C45 125.6(5) . .
C73 B2 N41 C45 2.0(6) . .
N61 B2 N41 N42 57.5(5) . .
N51 B2 N41 N42 -59.2(5) . .
C73 B2 N41 N42 177.2(4) . .
C45 N41 N42 C43 -0.5(6) . .
B2 N41 N42 C43 -176.5(4) . .
N41 N42 C43 C44 0.3(7) . .
N42 C43 C44 C45 -0.1(8) . .
N42 N41 C45 C44 0.4(6) . .
B2 N41 C45 C44 176.0(5) . .
C43 C44 C45 N41 -0.2(7) . .
N41 B2 N51 C55 49.2(6) . .
N61 B2 N51 C55 -66.9(5) . .
C73 B2 N51 C55 172.4(4) . .
N41 B2 N51 N52 -134.7(4) . .
N61 B2 N51 N52 109.1(4) . .
C73 B2 N51 N52 -11.5(5) . .
N41 B2 N51 K1 140.7(3) . .
N61 B2 N51 K1 24.5(3) . .
C73 B2 N51 K1 -96.1(3) . .
N62 K1 N51 C55 119.4(3) . .
N52 K1 N51 C55 -158.2(3) 2_766 .
N12 K1 N51 C55 81.6(3) 2_766 .
N22 K1 N51 C55 8.7(3) 2_766 .
C72 K1 N51 C55 -102.8(3) 2_766 .
C71 K1 N51 C55 -59.3(3) 2_766 .
C53 K1 N51 C55 -76.8(3) . .
C54 K1 N51 C55 -35.8(3) . .
N52 K1 N51 C55 -114.8(3) . .
C73 K1 N51 C55 -105.7(3) 2_766 .
N62 K1 N51 N52 -125.8(2) . .
N52 K1 N51 N52 -43.4(2) 2_766 .
N12 K1 N51 N52 -163.6(2) 2_766 .
N22 K1 N51 N52 123.5(2) 2_766 .
C72 K1 N51 N52 12.0(3) 2_766 .
C71 K1 N51 N52 55.5(3) 2_766 .
C53 K1 N51 N52 37.9(2) . .
C54 K1 N51 N52 79.0(2) . .
C55 K1 N51 N52 114.8(3) . .
C73 K1 N51 N52 9.0(2) 2_766 .
N62 K1 N51 B2 -7.3(2) . .
N52 K1 N51 B2 75.1(2) 2_766 .
N12 K1 N51 B2 -45.1(3) 2_766 .
N22 K1 N51 B2 -117.9(2) 2_766 .
C72 K1 N51 B2 130.6(2) 2_766 .
C71 K1 N51 B2 174.1(2) 2_766 .
C53 K1 N51 B2 156.5(3) . .
C54 K1 N51 B2 -162.5(3) . .
N52 K1 N51 B2 118.5(3) . .
C55 K1 N51 B2 -126.7(4) . .
C73 K1 N51 B2 127.6(2) 2_766 .
C55 N51 N52 C53 -1.2(5) . .
B2 N51 N52 C53 -177.9(4) . .
K1 N51 N52 C53 -71.7(3) . .
C55 N51 N52 K1 168.0(3) . 2_766
B2 N51 N52 K1 -8.8(6) . 2_766
K1 N51 N52 K1 97.5(3) . 2_766
C55 N51 N52 K1 70.5(3) . .
B2 N51 N52 K1 -106.2(3) . .
N62 K1 N52 C53 154.0(3) . .
N52 K1 N52 C53 -115.2(3) 2_766 .
N12 K1 N52 C53 173.7(7) 2_766 .
N22 K1 N52 C53 43.0(3) 2_766 .
C72 K1 N52 C53 -62.9(3) 2_766 .
C71 K1 N52 C53 -33.0(3) 2_766 .
C54 K1 N52 C53 37.1(3) . .
C55 K1 N52 C53 74.4(3) . .
N51 K1 N52 C53 108.9(3) . .
C73 K1 N52 C53 -63.1(3) 2_766 .
N62 K1 N52 N51 45.1(2) . .
N52 K1 N52 N51 135.9(2) 2_766 .
N12 K1 N52 N51 64.8(8) 2_766 .
N22 K1 N52 N51 -66.0(2) 2_766 .
C72 K1 N52 N51 -171.79(19) 2_766 .
C71 K1 N52 N51 -141.93(19) 2_766 .
C53 K1 N52 N51 -108.9(3) . .
C54 K1 N52 N51 -71.9(2) . .
C55 K1 N52 N51 -34.5(2) . .
C73 K1 N52 N51 -172.01(19) 2_766 .
N62 K1 N52 K1 -90.82(12) . 2_766
N52 K1 N52 K1 0.0 2_766 2_766
N12 K1 N52 K1 -71.1(7) 2_766 2_766
N22 K1 N52 K1 158.15(13) 2_766 2_766
C72 K1 N52 K1 52.32(14) 2_766 2_766
C71 K1 N52 K1 82.18(13) 2_766 2_766
C53 K1 N52 K1 115.2(3) . 2_766
C54 K1 N52 K1 152.2(2) . 2_766
C55 K1 N52 K1 -170.4(2) . 2_766
N51 K1 N52 K1 -135.9(2) . 2_766
C73 K1 N52 K1 52.10(11) 2_766 2_766
N51 N52 C53 C54 1.3(5) . .
K1 N52 C53 C54 -170.3(3) 2_766 .
K1 N52 C53 C54 -75.4(4) . .
N51 N52 C53 K1 76.7(3) . .
K1 N52 C53 K1 -94.9(2) 2_766 .
N62 K1 C53 N52 -24.6(3) . .
N52 K1 C53 N52 62.6(3) 2_766 .
N12 K1 C53 N52 -176.5(4) 2_766 .
N22 K1 C53 N52 -142.9(3) 2_766 .
C72 K1 C53 N52 126.3(3) 2_766 .
C71 K1 C53 N52 152.9(3) 2_766 .
C54 K1 C53 N52 -113.4(4) . .
C55 K1 C53 N52 -75.7(3) . .
N51 K1 C53 N52 -38.0(2) . .
C73 K1 C53 N52 116.6(3) 2_766 .
N62 K1 C53 C54 88.8(3) . .
N52 K1 C53 C54 176.0(3) 2_766 .
N12 K1 C53 C54 -63.1(6) 2_766 .
N22 K1 C53 C54 -29.5(3) 2_766 .
C72 K1 C53 C54 -120.4(3) 2_766 .
C71 K1 C53 C54 -93.7(3) 2_766 .
N52 K1 C53 C54 113.4(4) . .
C55 K1 C53 C54 37.7(3) . .
N51 K1 C53 C54 75.4(3) . .
C73 K1 C53 C54 -130.0(3) 2_766 .
N52 C53 C54 C55 -0.9(6) . .
K1 C53 C54 C55 -77.4(4) . .
N52 C53 C54 K1 76.5(3) . .
N62 K1 C54 C55 14.7(3) . .
N52 K1 C54 C55 102.7(3) 2_766 .
N12 K1 C54 C55 -97.3(3) 2_766 .
N22 K1 C54 C55 -102.3(3) 2_766 .
C72 K1 C54 C55 176.7(2) 2_766 .
C71 K1 C54 C55 -159.4(3) 2_766 .
C53 K1 C54 C55 107.1(4) . .
N52 K1 C54 C55 72.5(3) . .
N51 K1 C54 C55 35.0(2) . .
C73 K1 C54 C55 157.8(3) 2_766 .
N62 K1 C54 C53 -92.4(3) . .
N52 K1 C54 C53 -4.4(3) 2_766 .
N12 K1 C54 C53 155.6(3) 2_766 .
N22 K1 C54 C53 150.6(3) 2_766 .
C72 K1 C54 C53 69.6(3) 2_766 .
C71 K1 C54 C53 93.5(3) 2_766 .
N52 K1 C54 C53 -34.6(2) . .
C55 K1 C54 C53 -107.1(4) . .
N51 K1 C54 C53 -72.1(3) . .
C73 K1 C54 C53 50.7(3) 2_766 .
N52 N51 C55 C54 0.6(5) . .
B2 N51 C55 C54 177.1(4) . .
K1 N51 C55 C54 68.8(4) . .
N52 N51 C55 K1 -68.2(3) . .
B2 N51 C55 K1 108.2(4) . .
C53 C54 C55 N51 0.2(6) . .
K1 C54 C55 N51 -71.9(3) . .
C53 C54 C55 K1 72.1(3) . .
N62 K1 C55 N51 -50.5(2) . .
N52 K1 C55 N51 24.6(3) 2_766 .
N12 K1 C55 N51 -131.1(2) 2_766 .
N22 K1 C55 N51 -171.7(3) 2_766 .
C72 K1 C55 N51 109.0(3) 2_766 .
C71 K1 C55 N51 139.1(2) 2_766 .
C53 K1 C55 N51 73.4(3) . .
C54 K1 C55 N51 113.8(4) . .
N52 K1 C55 N51 35.3(2) . .
C73 K1 C55 N51 87.8(3) 2_766 .
N62 K1 C55 C54 -164.3(3) . .
N52 K1 C55 C54 -89.2(3) 2_766 .
N12 K1 C55 C54 115.1(3) 2_766 .
N22 K1 C55 C54 74.5(3) 2_766 .
C72 K1 C55 C54 -4.8(4) 2_766 .
C71 K1 C55 C54 25.3(3) 2_766 .
C53 K1 C55 C54 -40.4(3) . .
N52 K1 C55 C54 -78.5(3) . .
N51 K1 C55 C54 -113.8(4) . .
C73 K1 C55 C54 -26.0(3) 2_766 .
N41 B2 N61 C65 37.2(5) . .
N51 B2 N61 C65 154.9(4) . .
C73 B2 N61 C65 -83.3(5) . .
N41 B2 N61 N62 -160.0(3) . .
N51 B2 N61 N62 -42.3(4) . .
C73 B2 N61 N62 79.5(4) . .
C65 N61 N62 C63 -0.7(5) . .
B2 N61 N62 C63 -166.2(4) . .
C65 N61 N62 K1 -152.0(3) . .
B2 N61 N62 K1 42.5(5) . .
N52 K1 N62 C63 94.9(4) 2_766 .
N12 K1 N62 C63 -2.9(4) 2_766 .
N22 K1 N62 C63 -71.0(4) 2_766 .
C72 K1 N62 C63 57.6(4) 2_766 .
C71 K1 N62 C63 11.9(6) 2_766 .
C53 K1 N62 C63 -175.6(4) . .
C54 K1 N62 C63 -150.2(4) . .
N52 K1 N62 C63 174.2(4) . .
C55 K1 N62 C63 -144.0(4) . .
N51 K1 N62 C63 -165.6(4) . .
C73 K1 N62 C63 100.5(4) 2_766 .
N52 K1 N62 N61 -116.7(3) 2_766 .
N12 K1 N62 N61 145.4(3) 2_766 .
N22 K1 N62 N61 77.3(4) 2_766 .
C72 K1 N62 N61 -154.0(3) 2_766 .
C71 K1 N62 N61 160.2(3) 2_766 .
C53 K1 N62 N61 -27.3(3) . .
C54 K1 N62 N61 -1.9(3) . .
N52 K1 N62 N61 -37.5(3) . .
C55 K1 N62 N61 4.3(3) . .
N51 K1 N62 N61 -17.3(3) . .
C73 K1 N62 N61 -111.2(3) 2_766 .
N61 N62 C63 C64 0.5(5) . .
K1 N62 C63 C64 155.9(3) . .
N62 C63 C64 C65 -0.1(6) . .
N62 N61 C65 C64 0.7(5) . .
B2 N61 C65 C64 165.0(4) . .
C63 C64 C65 N61 -0.3(6) . .
N31 B1 C71 C72 -103.6(5) . .
N11 B1 C71 C72 17.2(6) . .
N21 B1 C71 C72 138.1(4) . .
N31 B1 C71 C75 82.1(5) . .
N11 B1 C71 C75 -157.1(4) . .
N21 B1 C71 C75 -36.2(5) . .
N31 B1 C71 K1 -180.0(3) . 2_766
N11 B1 C71 K1 -59.2(3) . 2_766
N21 B1 C71 K1 61.7(3) . 2_766
C75 C71 C72 C73 2.1(5) . .
B1 C71 C72 C73 -173.0(4) . .
K1 C71 C72 C73 -86.5(3) 2_766 .
C75 C71 C72 K1 88.6(3) . 2_766
B1 C71 C72 K1 -86.4(4) . 2_766
C71 C72 C73 C74 -1.8(5) . .
K1 C72 C73 C74 -80.5(3) 2_766 .
C71 C72 C73 B2 176.4(4) . .
K1 C72 C73 B2 97.7(4) 2_766 .
C71 C72 C73 K1 78.7(3) . 2_766
N41 B2 C73 C74 -113.1(5) . .
N61 B2 C73 C74 5.1(6) . .
N51 B2 C73 C74 124.5(4) . .
N41 B2 C73 C72 69.0(5) . .
N61 B2 C73 C72 -172.8(4) . .
N51 B2 C73 C72 -53.3(6) . .
N41 B2 C73 K1 142.0(3) . 2_766
N61 B2 C73 K1 -99.8(3) . 2_766
N51 B2 C73 K1 19.7(4) . 2_766
C72 C73 C74 C75 0.7(5) . .
B2 C73 C74 C75 -177.6(4) . .
K1 C73 C74 C75 -61.4(3) 2_766 .
C73 C74 C75 C71 0.5(5) . .
C73 C74 C75 K1 59.4(3) . 2_766
C72 C71 C75 C74 -1.6(5) . .
B1 C71 C75 C74 173.9(4) . .
K1 C71 C75 C74 73.8(3) 2_766 .
C72 C71 C75 K1 -75.4(3) . 2_766
B1 C71 C75 K1 100.1(4) . 2_766
O94 K2 O81 C82 136.9(7) 2_676 .
O94 K2 O81 C82 -43.1(7) . .
O97 K2 O81 C82 -104.9(7) . .
O97 K2 O81 C82 75.1(7) 2_676 .
O91 K2 O81 C82 13.7(7) . .
O91 K2 O81 C82 -166.3(7) 2_676 .
O81 K2 O81 C82 -61(19) 2_676 .
O94 K2 O81 C85 -28.0(6) 2_676 .
O94 K2 O81 C85 152.0(6) . .
O97 K2 O81 C85 90.3(6) . .
O97 K2 O81 C85 -89.7(6) 2_676 .
O91 K2 O81 C85 -151.2(6) . .
O91 K2 O81 C85 28.8(6) 2_676 .
O81 K2 O81 C85 134(19) 2_676 .
C85 O81 C82 C83 13.2(10) . .
K2 O81 C82 C83 -153.4(7) . .
O81 C82 C83 C84 -13.6(14) . .
C82 C83 C84 C85 9.4(17) . .
C83 C84 C85 O81 -1.8(17) . .
C82 O81 C85 C84 -6.7(12) . .
K2 O81 C85 C84 161.0(10) . .
O94 K2 O91 C99 35.2(5) 2_676 2_676
O94 K2 O91 C99 -144.8(5) . 2_676
O97 K2 O91 C99 -158.6(5) . 2_676
O97 K2 O91 C99 21.4(5) 2_676 2_676
O91 K2 O91 C99 43(33) 2_676 2_676
O81 K2 O91 C99 107.0(5) . 2_676
O81 K2 O91 C99 -73.0(5) 2_676 2_676
O94 K2 O91 C92 167.8(4) 2_676 .
O94 K2 O91 C92 -12.2(4) . .
O97 K2 O91 C92 -26.1(5) . .
O97 K2 O91 C92 153.9(5) 2_676 .
O91 K2 O91 C92 175(33) 2_676 .
O81 K2 O91 C92 -120.4(4) . .
O81 K2 O91 C92 59.6(4) 2_676 .
C99 O91 C92 C93 176.0(6) 2_676 .
K2 O91 C92 C93 41.9(7) . .
O91 C92 C93 O94 -63.4(8) . .
C92 C93 O94 C95 -173.6(6) . .
C92 C93 O94 K2 51.6(6) . .
O94 K2 O94 C93 -38(3) 2_676 .
O97 K2 O94 C93 145.3(5) . .
O97 K2 O94 C93 -34.7(5) 2_676 .
O91 K2 O94 C93 -20.9(5) . .
O91 K2 O94 C93 159.1(5) 2_676 .
O81 K2 O94 C93 48.8(5) . .
O81 K2 O94 C93 -131.2(5) 2_676 .
O94 K2 O94 C95 -173(3) 2_676 .
O97 K2 O94 C95 10.2(5) . .
O97 K2 O94 C95 -169.8(5) 2_676 .
O91 K2 O94 C95 -156.1(5) . .
O91 K2 O94 C95 23.9(5) 2_676 .
O81 K2 O94 C95 -86.3(5) . .
O81 K2 O94 C95 93.7(5) 2_676 .
C93 O94 C95 C96 -176.0(6) . .
K2 O94 C95 C96 -41.1(8) . .
O94 C95 C96 O97 63.8(8) . .
C95 C96 O97 C98 174.1(6) . .
C95 C96 O97 K2 -52.8(7) . .
O94 K2 O97 C96 -157.1(5) 2_676 .
O94 K2 O97 C96 22.9(5) . .
O97 K2 O97 C96 2(60) 2_676 .
O91 K2 O97 C96 36.7(6) . .
O91 K2 O97 C96 -143.3(6) 2_676 .
O81 K2 O97 C96 117.7(6) . .
O81 K2 O97 C96 -62.3(6) 2_676 .
O94 K2 O97 C98 -24.5(5) 2_676 .
O94 K2 O97 C98 155.5(5) . .
O97 K2 O97 C98 135(58) 2_676 .
O91 K2 O97 C98 169.3(4) . .
O91 K2 O97 C98 -10.7(4) 2_676 .
O81 K2 O97 C98 -109.7(5) . .
O81 K2 O97 C98 70.3(5) 2_676 .
C96 O97 C98 C99 172.8(6) . .
K2 O97 C98 C99 40.1(7) . .
O97 C98 C99 O91 -60.9(8) . 2_676
O204 K3 O101 C109 140.3(16) . 2_677
O204 K3 O101 C109 -39.7(16) 2_677 2_677
O201 K3 O101 C109 149.1(13) 2_677 2_677
O201 K3 O101 C109 -30.9(13) . 2_677
O207 K3 O101 C109 154.6(14) . 2_677
O207 K3 O101 C109 -25.4(14) 2_677 2_677
O101 K3 O101 C109 16(12) 2_677 2_677
O104 K3 O101 C109 -27.9(15) 2_677 2_677
O104 K3 O101 C109 152.0(15) . 2_677
O107 K3 O101 C109 -14.7(14) 2_677 2_677
O107 K3 O101 C109 165.3(14) . 2_677
O204 K3 O101 C102 6(2) . .
O204 K3 O101 C102 -174(2) 2_677 .
O201 K3 O101 C102 15(2) 2_677 .
O201 K3 O101 C102 -165(2) . .
O207 K3 O101 C102 20(2) . .
O207 K3 O101 C102 -160(2) 2_677 .
O101 K3 O101 C102 -118(14) 2_677 .
O104 K3 O101 C102 -162(2) 2_677 .
O104 K3 O101 C102 18(2) . .
O107 K3 O101 C102 -149(2) 2_677 .
O107 K3 O101 C102 31(2) . .
C109 O101 C102 C103 177(3) 2_677 .
K3 O101 C102 C103 -47(3) . .
O101 C102 C103 O104 61(4) . .
C102 C103 O104 C105 -177(2) . .
C102 C103 O104 K3 -45(3) . .
O204 K3 O104 C105 161.1(18) . .
O204 K3 O104 C105 -18.9(18) 2_677 .
O201 K3 O104 C105 -34.9(14) 2_677 .
O201 K3 O104 C105 145.1(14) . .
O207 K3 O104 C105 -29.0(12) . .
O207 K3 O104 C105 151.0(12) 2_677 .
O101 K3 O104 C105 146.4(15) . .
O101 K3 O104 C105 -33.6(15) 2_677 .
O104 K3 O104 C105 -161(30) 2_677 .
O107 K3 O104 C105 159.5(13) 2_677 .
O107 K3 O104 C105 -20.5(13) . .
O204 K3 O104 C103 29.7(18) . .
O204 K3 O104 C103 -150.3(18) 2_677 .
O201 K3 O104 C103 -166.3(19) 2_677 .
O201 K3 O104 C103 13.7(19) . .
O207 K3 O104 C103 -160(2) . .
O207 K3 O104 C103 20(2) 2_677 .
O101 K3 O104 C103 14.9(18) . .
O101 K3 O104 C103 -165.1(18) 2_677 .
O104 K3 O104 C103 67(37) 2_677 .
O107 K3 O104 C103 28.0(19) 2_677 .
O107 K3 O104 C103 -152.0(19) . .
C103 O104 C105 C106 179(2) . .
K3 O104 C105 C106 46(2) . .
O104 C105 C106 O107 -57(3) . .
C105 C106 O107 C108 175(3) . .
C105 C106 O107 K3 37(3) . .
O204 K3 O107 C106 -9.7(19) . .
O204 K3 O107 C106 170.3(19) 2_677 .
O201 K3 O107 C106 144(2) 2_677 .
O201 K3 O107 C106 -36(2) . .
O207 K3 O107 C106 -1.0(18) . .
O207 K3 O107 C106 179.0(18) 2_677 .
O101 K3 O107 C106 -23.7(19) . .
O101 K3 O107 C106 156.3(19) 2_677 .
O104 K3 O107 C106 169.5(18) 2_677 .
O104 K3 O107 C106 -10.5(18) . .
O107 K3 O107 C106 139(23) 2_677 .
O204 K3 O107 C108 -142(3) . .
O204 K3 O107 C108 38(3) 2_677 .
O201 K3 O107 C108 12(3) 2_677 .
O201 K3 O107 C108 -168(3) . .
O207 K3 O107 C108 -133(3) . .
O207 K3 O107 C108 47(3) 2_677 .
O101 K3 O107 C108 -155(3) . .
O101 K3 O107 C108 25(3) 2_677 .
O104 K3 O107 C108 38(3) 2_677 .
O104 K3 O107 C108 -142(3) . .
O107 K3 O107 C108 7(32) 2_677 .
C106 O107 C108 C109 175(2) . .
K3 O107 C108 C109 -49(3) . .
O107 C108 C109 O101 62(3) . 2_677
O204 K3 O201 C209 149.2(18) . 2_677
O204 K3 O201 C209 -30.8(18) 2_677 2_677
O201 K3 O201 C209 -48(14) 2_677 2_677
O207 K3 O201 C209 161.2(18) . 2_677
O207 K3 O201 C209 -18.8(18) 2_677 2_677
O101 K3 O201 C209 155(2) . 2_677
O101 K3 O201 C209 -25(2) 2_677 2_677
O104 K3 O201 C209 -22.5(18) 2_677 2_677
O104 K3 O201 C209 157.5(18) . 2_677
O107 K3 O201 C209 -0.3(18) 2_677 2_677
O107 K3 O201 C209 179.7(18) . 2_677
O204 K3 O201 C202 17.6(11) . .
O204 K3 O201 C202 -162.4(11) 2_677 .
O201 K3 O201 C202 -180(13) 2_677 .
O207 K3 O201 C202 29.6(12) . .
O207 K3 O201 C202 -150.4(12) 2_677 .
O101 K3 O201 C202 23.4(11) . .
O101 K3 O201 C202 -156.6(11) 2_677 .
O104 K3 O201 C202 -154.1(12) 2_677 .
O104 K3 O201 C202 25.9(12) . .
O107 K3 O201 C202 -131.9(13) 2_677 .
O107 K3 O201 C202 48.1(13) . .
C209 O201 C202 C203 178(2) 2_677 .
K3 O201 C202 C203 -46(2) . .
O201 C202 C203 O204 61(2) . .
C202 C203 O204 C205 176.5(15) . .
C202 C203 O204 K3 -45.6(19) . .
O204 K3 O204 C205 -88(70) 2_677 .
O201 K3 O204 C205 -30.0(12) 2_677 .
O201 K3 O204 C205 150.0(12) . .
O207 K3 O204 C205 -18.0(11) . .
O207 K3 O204 C205 162.0(11) 2_677 .
O101 K3 O204 C205 145.5(14) . .
O101 K3 O204 C205 -34.5(14) 2_677 .
O104 K3 O204 C205 168.4(11) 2_677 .
O104 K3 O204 C205 -11.6(11) . .
O107 K3 O204 C205 166.9(12) 2_677 .
O107 K3 O204 C205 -13.1(12) . .
O204 K3 O204 C203 138(73) 2_677 .
O201 K3 O204 C203 -164.0(12) 2_677 .
O201 K3 O204 C203 16.0(12) . .
O207 K3 O204 C203 -151.9(13) . .
O207 K3 O204 C203 28.1(13) 2_677 .
O101 K3 O204 C203 11.6(12) . .
O101 K3 O204 C203 -168.4(12) 2_677 .
O104 K3 O204 C203 34.5(16) 2_677 .
O104 K3 O204 C203 -145.6(16) . .
O107 K3 O204 C203 33.0(13) 2_677 .
O107 K3 O204 C203 -147.0(13) . .
C203 O204 C205 C206 -177.7(15) . .
K3 O204 C205 C206 45.6(16) . .
O204 C205 C206 O207 -60(2) . .
C205 C206 O207 C208 172.3(15) . .
C205 C206 O207 K3 45.3(19) . .
O204 K3 O207 C206 -17.5(13) . .
O204 K3 O207 C206 162.5(13) 2_677 .
O201 K3 O207 C206 150.4(14) 2_677 .
O201 K3 O207 C206 -29.6(14) . .
O207 K3 O207 C206 -4(16) 2_677 .
O101 K3 O207 C206 -26.9(14) . .
O101 K3 O207 C206 153.1(14) 2_677 .
O104 K3 O207 C206 157.2(14) 2_677 .
O104 K3 O207 C206 -22.8(14) . .
O107 K3 O207 C206 -7.4(16) 2_677 .
O107 K3 O207 C206 172.6(16) . .
O204 K3 O207 C208 -143.3(13) . .
O204 K3 O207 C208 36.7(13) 2_677 .
O201 K3 O207 C208 24.7(12) 2_677 .
O201 K3 O207 C208 -155.3(12) . .
O207 K3 O207 C208 -130(17) 2_677 .
O101 K3 O207 C208 -152.6(12) . .
O101 K3 O207 C208 27.4(12) 2_677 .
O104 K3 O207 C208 31.4(14) 2_677 .
O104 K3 O207 C208 -148.6(14) . .
O107 K3 O207 C208 -133.1(12) 2_677 .
O107 K3 O207 C208 46.9(12) . .
C206 O207 C208 C209 175.4(16) . .
K3 O207 C208 C209 -55.4(17) . .
O207 C208 C209 O201 71(2) . 2_677
O204 K3 O301 C302 43(3) . .
O204 K3 O301 C302 -137(3) 2_677 .
O201 K3 O301 C302 166(3) 2_677 .
O201 K3 O301 C302 -14(3) . .
O207 K3 O301 C302 105(3) . .
O207 K3 O301 C302 -75(3) 2_677 .
O101 K3 O301 C302 11(3) . .
O101 K3 O301 C302 -169(3) 2_677 .
O104 K3 O301 C302 -109(3) 2_677 .
O104 K3 O301 C302 71(3) . .
O107 K3 O301 C302 -49(3) 2_677 .
O107 K3 O301 C302 131(3) . .
O204 K3 O301 C305 -109(2) . .
O204 K3 O301 C305 71(2) 2_677 .
O201 K3 O301 C305 14(2) 2_677 .
O201 K3 O301 C305 -166(2) . .
O207 K3 O301 C305 -47(2) . .
O207 K3 O301 C305 133(2) 2_677 .
O101 K3 O301 C305 -141(2) . .
O101 K3 O301 C305 39(2) 2_677 .
O104 K3 O301 C305 99(2) 2_677 .
O104 K3 O301 C305 -81(2) . .
O107 K3 O301 C305 159(2) 2_677 .
O107 K3 O301 C305 -21(2) . .
C305 O301 C302 C303 -25(4) . .
K3 O301 C302 C303 179(2) . .
O301 C302 C303 C304 12(4) . .
C302 C303 C304 C305 6(4) . .
C303 C304 C305 O301 -21(4) . .
C302 O301 C305 C304 28(3) . .
K3 O301 C305 C304 -174(2) . .
O204 K3 O401 C402 98.9(10) . .
O204 K3 O401 C402 -81.1(10) 2_677 .
O201 K3 O401 C402 -142.4(10) 2_677 .
O201 K3 O401 C402 37.5(10) . .
O207 K3 O401 C402 162.3(11) . .
O207 K3 O401 C402 -17.7(11) 2_677 .
O101 K3 O401 C402 62.7(10) . .
O101 K3 O401 C402 -117.3(10) 2_677 .
O104 K3 O401 C402 -52.9(11) 2_677 .
O104 K3 O401 C402 127.1(11) . .
O107 K3 O401 C402 12.8(11) 2_677 .
O107 K3 O401 C402 -167.2(11) . .
O204 K3 O401 C405 -145.9(13) . .
O204 K3 O401 C405 34.1(13) 2_677 .
O201 K3 O401 C405 -27.3(12) 2_677 .
O201 K3 O401 C405 152.7(12) . .
O207 K3 O401 C405 -82.5(12) . .
O207 K3 O401 C405 97.5(12) 2_677 .
O101 K3 O401 C405 177.8(13) . .
O101 K3 O401 C405 -2.2(13) 2_677 .
O104 K3 O401 C405 62.2(13) 2_677 .
O104 K3 O401 C405 -117.8(13) . .
O107 K3 O401 C405 128.0(12) 2_677 .
O107 K3 O401 C405 -52.0(12) . .
C405 O401 C402 C403 16(3) . .
K3 O401 C402 C403 134(2) . .
O401 C402 C403 C404 3(3) . .
C402 C403 C404 C405 -22(3) . .
C403 C404 C405 O401 32(3) . .
C402 O401 C405 C404 -28(2) . .
K3 O401 C405 C404 -152.7(15) . .
