#------------------------------------------------------------------------------
#$Date: 2018-08-11 21:53:31 +0300 (Sat, 11 Aug 2018) $
#$Revision: 209589 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/05/7030569.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_7030569
loop_
_publ_author_name
'Kaufmann, Linda'
'Breunig, Jens-Michael'
'Vitze, Hannes'
'Schödel, Frauke'
'Nowik, Israel'
'Pichlmaier, Markus'
'Bolte, Michael'
'Lerner, Hans-Wolfram'
'Winter, Rainer F.'
'Herber, Rolfe H.'
'Wagner, Matthias'
_publ_section_title
;
 Electronic communication in oligonuclear ferrocene complexes with
 anionic four-coordinate boron bridges
;
_journal_coden_ASTM              DTARAF
_journal_issue                   16
_journal_name_full               'Dalton Transactions'
_journal_page_first              2940
_journal_page_last               2950
_journal_paper_doi               10.1039/b821406a
_journal_year                    2009
_chemical_formula_sum            'C74 H86 B2 Fe3 Li O9'
_chemical_formula_weight         1315.54
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4879(19)
_cell_length_b                   27.436(3)
_cell_length_c                   15.5563(17)
_cell_measurement_reflns_used    6098
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.5
_cell_volume                     7463.9(14)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.1866
_diffrn_reflns_av_sigmaI/netI    0.2210
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            33604
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  0.9343
_exptl_absorpt_correction_T_min  0.8344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS (Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            brown-orange
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2772
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         6709
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.2222
_refine_ls_R_factor_gt           0.1029
_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)+(0.0812P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1944
_refine_ls_wR_factor_ref         0.2438
_reflns_number_gt                2804
_reflns_number_total             6709
_reflns_threshold_expression     I>2σ(I)
_cod_duplicate_entry             7001038
_cod_data_source_file            b821406a.txt
_cod_data_source_block           wa710
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P nma'
_cod_database_code               7030569
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, 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
B1 B 0.4270(5) 0.5302(4) 0.2010(6) 0.031(2) Uani 1 1 d . . .
Fe1 Fe 0.5000 0.5000 0.0000 0.0299(4) Uani 1 2 d S . .
Fe2 Fe 0.57752(6) 0.50781(5) 0.34082(7) 0.0350(3) Uani 1 1 d . . .
C11 C 0.4484(4) 0.4902(3) 0.1258(5) 0.0311(19) Uani 1 1 d . . .
C12 C 0.3992(5) 0.4748(4) 0.0573(5) 0.036(2) Uani 1 1 d . . .
H12 H 0.3495 0.4875 0.0465 0.044 Uiso 1 1 calc R . .
C13 C 0.4358(6) 0.4374(4) 0.0072(6) 0.046(2) Uani 1 1 d . . .
H13 H 0.4150 0.4211 -0.0414 0.056 Uiso 1 1 calc R . .
C14 C 0.5091(5) 0.4294(4) 0.0443(6) 0.042(2) Uani 1 1 d . . .
H14 H 0.5465 0.4068 0.0251 0.050 Uiso 1 1 calc R . .
C15 C 0.5156(4) 0.4611(3) 0.1148(6) 0.035(2) Uani 1 1 d . . .
H15 H 0.5594 0.4631 0.1508 0.042 Uiso 1 1 calc R . .
C21 C 0.5016(4) 0.5453(3) 0.2594(5) 0.0326(19) Uani 1 1 d . . .
C22 C 0.4979(5) 0.5630(3) 0.3482(6) 0.040(2) Uani 1 1 d . . .
H22 H 0.4533 0.5634 0.3829 0.048 Uiso 1 1 calc R . .
C23 C 0.5716(5) 0.5796(4) 0.3745(6) 0.047(2) Uani 1 1 d . . .
H23 H 0.5841 0.5924 0.4295 0.056 Uiso 1 1 calc R . .
C24 C 0.6230(5) 0.5739(4) 0.3049(7) 0.049(3) Uani 1 1 d . . .
H24 H 0.6756 0.5827 0.3041 0.059 Uiso 1 1 calc R . .
C25 C 0.5800(5) 0.5519(3) 0.2346(6) 0.037(2) Uani 1 1 d . . .
H25 H 0.6008 0.5432 0.1803 0.044 Uiso 1 1 calc R . .
C31 C 0.5520(5) 0.4350(4) 0.3345(7) 0.042(2) Uani 1 1 d . . .
H31 H 0.5141 0.4206 0.2989 0.051 Uiso 1 1 calc R . .
C32 C 0.5403(5) 0.4522(4) 0.4181(6) 0.041(2) Uani 1 1 d . . .
H32 H 0.4933 0.4520 0.4486 0.049 Uiso 1 1 calc R . .
C33 C 0.6112(6) 0.4701(4) 0.4492(7) 0.054(3) Uani 1 1 d . . .
H33 H 0.6205 0.4838 0.5044 0.065 Uiso 1 1 calc R . .
C34 C 0.6657(5) 0.4638(5) 0.3824(8) 0.060(3) Uani 1 1 d . . .
H34 H 0.7181 0.4727 0.3854 0.072 Uiso 1 1 calc R . .
C35 C 0.6294(5) 0.4424(4) 0.3113(6) 0.045(3) Uani 1 1 d . . .
H35 H 0.6524 0.4343 0.2578 0.054 Uiso 1 1 calc R . .
C41 C 0.3950(4) 0.5808(3) 0.1566(6) 0.0334(19) Uani 1 1 d . . .
C42 C 0.4373(4) 0.6251(3) 0.1536(6) 0.040(2) Uani 1 1 d . . .
H42 H 0.4861 0.6261 0.1805 0.047 Uiso 1 1 calc R . .
C43 C 0.4104(6) 0.6669(4) 0.1130(7) 0.051(3) Uani 1 1 d . . .
H43 H 0.4410 0.6955 0.1126 0.061 Uiso 1 1 calc R . .
C44 C 0.3400(6) 0.6674(4) 0.0734(7) 0.056(3) Uani 1 1 d . . .
H44 H 0.3218 0.6961 0.0461 0.068 Uiso 1 1 calc R . .
C45 C 0.2953(5) 0.6245(4) 0.0741(7) 0.046(2) Uani 1 1 d . . .
H45 H 0.2468 0.6237 0.0468 0.055 Uiso 1 1 calc R . .
C46 C 0.3240(4) 0.5833(4) 0.1156(6) 0.038(2) Uani 1 1 d . . .
H46 H 0.2930 0.5548 0.1161 0.046 Uiso 1 1 calc R . .
C51 C 0.3617(4) 0.5051(4) 0.2633(4) 0.0314(19) Uani 1 1 d . . .
C52 C 0.3541(5) 0.4549(4) 0.2745(6) 0.042(2) Uani 1 1 d . . .
H52 H 0.3853 0.4337 0.2412 0.050 Uiso 1 1 calc R . .
C53 C 0.3033(6) 0.4347(4) 0.3317(8) 0.060(3) Uani 1 1 d . . .
H53 H 0.3000 0.4003 0.3372 0.072 Uiso 1 1 calc R . .
C54 C 0.2556(5) 0.4651(5) 0.3828(6) 0.050(3) Uani 1 1 d . . .
H54 H 0.2210 0.4516 0.4234 0.060 Uiso 1 1 calc R . .
C55 C 0.2610(5) 0.5141(4) 0.3718(6) 0.047(3) Uani 1 1 d . . .
H55 H 0.2297 0.5352 0.4052 0.057 Uiso 1 1 calc R . .
C56 C 0.3125(5) 0.5342(4) 0.3117(5) 0.039(2) Uani 1 1 d . . .
H56 H 0.3137 0.5686 0.3039 0.047 Uiso 1 1 calc R . .
Li1 Li 0.7272(12) 0.2500 0.5295(16) 0.053(6) Uani 1 2 d S . .
O1 O 0.6314(9) 0.2973(7) 0.4694(11) 0.079(6) Uiso 0.512(14) 1 d PD A 1
O2 O 0.6773(10) 0.3004(7) 0.6392(12) 0.084(6) Uiso 0.512(14) 1 d PD A 1
O3 O 0.8252(9) 0.2992(7) 0.5776(11) 0.079(6) Uiso 0.512(14) 1 d PD A 1
O4 O 0.7786(12) 0.2990(8) 0.4097(14) 0.111(8) Uiso 0.512(14) 1 d PD A 1
C1 C 0.5820(16) 0.3173(11) 0.5346(19) 0.094(9) Uiso 0.512(14) 1 d PD A 1
H1A H 0.5464 0.3414 0.5092 0.113 Uiso 0.512(14) 1 calc PR A 1
H1B H 0.5517 0.2912 0.5623 0.113 Uiso 0.512(14) 1 calc PR A 1
C2 C 0.629(2) 0.3391(14) 0.593(3) 0.143(19) Uiso 0.512(14) 1 d PD A 1
H2A H 0.5974 0.3572 0.6352 0.171 Uiso 0.512(14) 1 calc PR A 1
H2B H 0.6624 0.3626 0.5631 0.171 Uiso 0.512(14) 1 calc PR A 1
C3 C 0.7329(13) 0.3238(9) 0.6900(14) 0.071(7) Uiso 0.512(14) 1 d PD A 1
H3A H 0.7486 0.3023 0.7379 0.085 Uiso 0.512(14) 1 calc PR A 1
H3B H 0.7115 0.3542 0.7148 0.085 Uiso 0.512(14) 1 calc PR A 1
C4 C 0.8060(10) 0.3365(7) 0.6301(12) 0.130(7) Uiso 1 1 d D . .
H4A H 0.7943 0.3656 0.5948 0.156 Uiso 0.512(14) 1 calc PR A 1
H4B H 0.8502 0.3445 0.6673 0.156 Uiso 0.512(14) 1 calc PR A 1
H3'1 H 0.8317 0.3493 0.6821 0.156 Uiso 0.488(14) 1 calc PR A 2
H3'2 H 0.7747 0.3629 0.6048 0.156 Uiso 0.488(14) 1 calc PR A 2
C5 C 0.8732(19) 0.3154(13) 0.500(2) 0.109(11) Uiso 0.512(14) 1 d PD A 1
H5A H 0.9109 0.3400 0.5191 0.131 Uiso 0.512(14) 1 calc PR A 1
H5B H 0.9021 0.2869 0.4779 0.131 Uiso 0.512(14) 1 calc PR A 1
C6 C 0.8338(17) 0.3332(10) 0.4391(19) 0.066(8) Uiso 0.512(14) 1 d PD A 1
H6A H 0.8679 0.3424 0.3910 0.079 Uiso 0.512(14) 1 calc PR A 1
H6B H 0.8075 0.3630 0.4595 0.079 Uiso 0.512(14) 1 calc PR A 1
C7 C 0.7174(17) 0.3187(13) 0.357(2) 0.107(11) Uiso 0.512(14) 1 d PD A 1
H7A H 0.7369 0.3463 0.3228 0.128 Uiso 0.512(14) 1 calc PR A 1
H7B H 0.6988 0.2932 0.3174 0.128 Uiso 0.512(14) 1 calc PR A 1
C8 C 0.663(2) 0.3331(14) 0.404(2) 0.117(15) Uiso 0.512(14) 1 d PD A 1
H8A H 0.6203 0.3432 0.3665 0.140 Uiso 0.512(14) 1 calc PR A 1
H8B H 0.6802 0.3624 0.4360 0.140 Uiso 0.512(14) 1 calc PR A 1
O1' O 0.6230(10) 0.2969(7) 0.5645(13) 0.090(7) Uiso 0.488(14) 1 d PD A 2
O2' O 0.7590(11) 0.2960(7) 0.6517(13) 0.100(7) Uiso 0.488(14) 1 d PD A 2
O3' O 0.8330(9) 0.2965(6) 0.4929(11) 0.068(5) Uiso 0.488(14) 1 d PD A 2
O4' O 0.6958(10) 0.2985(7) 0.4094(12) 0.080(6) Uiso 0.488(14) 1 d PD A 2
C1' C 0.6332(17) 0.3333(11) 0.630(2) 0.080(9) Uiso 0.488(14) 1 d PD A 2
H1'1 H 0.6542 0.3637 0.6055 0.096 Uiso 0.488(14) 1 calc PR A 2
H1'2 H 0.5839 0.3409 0.6586 0.096 Uiso 0.488(14) 1 calc PR A 2
C2' C 0.683(2) 0.3140(16) 0.687(3) 0.138(17) Uiso 0.488(14) 1 d PD A 2
H2'1 H 0.6569 0.2863 0.7158 0.166 Uiso 0.488(14) 1 calc PR A 2
H2'2 H 0.6932 0.3388 0.7317 0.166 Uiso 0.488(14) 1 calc PR A 2
C4' C 0.8692(15) 0.3176(13) 0.5609(19) 0.108(12) Uiso 0.488(14) 1 d PD A 2
H4'1 H 0.9004 0.3454 0.5407 0.129 Uiso 0.488(14) 1 calc PR A 2
H4'2 H 0.9037 0.2937 0.5885 0.129 Uiso 0.488(14) 1 calc PR A 2
C5' C 0.808(3) 0.3370(16) 0.430(3) 0.19(3) Uiso 0.488(14) 1 d PD A 2
H5'1 H 0.7818 0.3632 0.4629 0.225 Uiso 0.488(14) 1 calc PR A 2
H5'2 H 0.8532 0.3512 0.4021 0.225 Uiso 0.488(14) 1 calc PR A 2
C6' C 0.762(2) 0.3212(17) 0.373(2) 0.16(2) Uiso 0.488(14) 1 d PD A 2
H6'1 H 0.7895 0.2972 0.3363 0.189 Uiso 0.488(14) 1 calc PR A 2
H6'2 H 0.7461 0.3486 0.3355 0.189 Uiso 0.488(14) 1 calc PR A 2
C7' C 0.6346(16) 0.3328(10) 0.4248(19) 0.068(8) Uiso 0.488(14) 1 d PD A 2
H7'1 H 0.6556 0.3640 0.4461 0.082 Uiso 0.488(14) 1 calc PR A 2
H7'2 H 0.6063 0.3392 0.3708 0.082 Uiso 0.488(14) 1 calc PR A 2
C8' C 0.591(2) 0.3145(17) 0.480(3) 0.16(2) Uiso 0.488(14) 1 d PD A 2
H8'1 H 0.5644 0.2866 0.4525 0.191 Uiso 0.488(14) 1 calc PR A 2
H8'2 H 0.5509 0.3391 0.4931 0.191 Uiso 0.488(14) 1 calc PR A 2
O61 O 0.952(4) 0.2500 -0.215(5) 0.47(4) Uiso 1 2 d SD . .
C62 C 0.912(3) 0.2892(19) -0.178(3) 0.35(3) Uiso 1 1 d D . .
H62A H 0.8783 0.3033 -0.2229 0.424 Uiso 1 1 calc R . .
H62B H 0.9494 0.3146 -0.1618 0.424 Uiso 1 1 calc R . .
C63 C 0.864(2) 0.27723(19) -0.101(3) 0.30(2) Uiso 1 1 d D . .
H63A H 0.8875 0.2903 -0.0481 0.356 Uiso 1 1 calc R . .
H63B H 0.8118 0.2903 -0.1074 0.356 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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
C21 B1 C11 112.4(6) . .
C21 B1 C41 106.8(7) . .
C11 B1 C41 110.0(7) . .
C21 B1 C51 109.3(6) . .
C11 B1 C51 107.2(7) . .
C41 B1 C51 111.3(6) . .
C13 Fe1 C13 179.999(1) 5_665 .
C13 Fe1 C14 40.4(4) 5_665 5_665
C13 Fe1 C14 139.6(4) . 5_665
C13 Fe1 C14 139.6(4) 5_665 .
C13 Fe1 C14 40.4(4) . .
C14 Fe1 C14 180.00(18) 5_665 .
C13 Fe1 C12 139.4(4) 5_665 .
C13 Fe1 C12 40.6(4) . .
C14 Fe1 C12 112.8(4) 5_665 .
C14 Fe1 C12 67.2(4) . .
C13 Fe1 C12 40.6(4) 5_665 5_665
C13 Fe1 C12 139.4(4) . 5_665
C14 Fe1 C12 67.2(4) 5_665 5_665
C14 Fe1 C12 112.8(4) . 5_665
C12 Fe1 C12 179.999(1) . 5_665
C13 Fe1 C15 113.6(4) 5_665 .
C13 Fe1 C15 66.4(4) . .
C14 Fe1 C15 140.5(4) 5_665 .
C14 Fe1 C15 39.5(4) . .
C12 Fe1 C15 65.1(3) . .
C12 Fe1 C15 114.9(3) 5_665 .
C13 Fe1 C15 66.4(4) 5_665 5_665
C13 Fe1 C15 113.6(4) . 5_665
C14 Fe1 C15 39.5(4) 5_665 5_665
C14 Fe1 C15 140.5(3) . 5_665
C12 Fe1 C15 114.9(3) . 5_665
C12 Fe1 C15 65.1(3) 5_665 5_665
C15 Fe1 C15 179.999(1) . 5_665
C13 Fe1 C11 67.7(3) 5_665 5_665
C13 Fe1 C11 112.3(3) . 5_665
C14 Fe1 C11 67.3(4) 5_665 5_665
C14 Fe1 C11 112.7(4) . 5_665
C12 Fe1 C11 140.8(3) . 5_665
C12 Fe1 C11 39.2(3) 5_665 5_665
C15 Fe1 C11 140.9(3) . 5_665
C15 Fe1 C11 39.1(3) 5_665 5_665
C13 Fe1 C11 112.3(3) 5_665 .
C13 Fe1 C11 67.7(3) . .
C14 Fe1 C11 112.7(4) 5_665 .
C14 Fe1 C11 67.3(4) . .
C12 Fe1 C11 39.2(3) . .
C12 Fe1 C11 140.8(3) 5_665 .
C15 Fe1 C11 39.1(3) . .
C15 Fe1 C11 140.9(3) 5_665 .
C11 Fe1 C11 179.998(1) 5_665 .
C23 Fe2 C32 123.5(4) . .
C23 Fe2 C25 68.8(4) . .
C32 Fe2 C25 156.9(4) . .
C23 Fe2 C31 160.4(4) . .
C32 Fe2 C31 39.9(4) . .
C25 Fe2 C31 122.8(4) . .
C23 Fe2 C24 40.5(4) . .
C32 Fe2 C24 159.8(4) . .
C25 Fe2 C24 41.6(4) . .
C31 Fe2 C24 158.4(4) . .
C23 Fe2 C22 40.7(3) . .
C32 Fe2 C22 107.5(4) . .
C25 Fe2 C22 68.0(4) . .
C31 Fe2 C22 124.9(3) . .
C24 Fe2 C22 68.2(4) . .
C23 Fe2 C34 121.5(4) . .
C32 Fe2 C34 67.5(4) . .
C25 Fe2 C34 125.7(4) . .
C31 Fe2 C34 66.9(4) . .
C24 Fe2 C34 108.2(4) . .
C22 Fe2 C34 156.6(4) . .
C23 Fe2 C33 106.8(4) . .
C32 Fe2 C33 40.4(4) . .
C25 Fe2 C33 161.6(4) . .
C31 Fe2 C33 67.2(4) . .
C24 Fe2 C33 123.6(4) . .
C22 Fe2 C33 121.0(4) . .
C34 Fe2 C33 40.3(4) . .
C23 Fe2 C35 156.8(4) . .
C32 Fe2 C35 67.8(4) . .
C25 Fe2 C35 109.0(4) . .
C31 Fe2 C35 40.2(4) . .
C24 Fe2 C35 122.4(4) . .
C22 Fe2 C35 161.6(4) . .
C34 Fe2 C35 39.8(4) . .
C33 Fe2 C35 67.7(4) . .
C23 Fe2 C21 69.5(3) . .
C32 Fe2 C21 121.2(3) . .
C25 Fe2 C21 40.4(3) . .
C31 Fe2 C21 108.1(3) . .
C24 Fe2 C21 69.5(4) . .
C22 Fe2 C21 41.2(3) . .
C34 Fe2 C21 161.3(4) . .
C33 Fe2 C21 156.5(4) . .
C35 Fe2 C21 124.7(4) . .
C12 C11 C15 103.9(8) . .
C12 C11 B1 126.0(7) . .
C15 C11 B1 130.0(7) . .
C12 C11 Fe1 67.4(4) . .
C15 C11 Fe1 67.6(4) . .
B1 C11 Fe1 130.7(6) . .
C11 C12 C13 110.3(8) . .
C11 C12 Fe1 73.4(4) . .
C13 C12 Fe1 68.3(5) . .
C11 C12 H12 124.9 . .
C13 C12 H12 124.9 . .
Fe1 C12 H12 125.0 . .
C14 C13 C12 106.8(8) . .
C14 C13 Fe1 70.0(5) . .
C12 C13 Fe1 71.1(5) . .
C14 C13 H13 126.6 . .
C12 C13 H13 126.6 . .
Fe1 C13 H13 124.0 . .
C15 C14 C13 107.2(8) . .
C15 C14 Fe1 71.7(5) . .
C13 C14 Fe1 69.6(5) . .
C15 C14 H14 126.4 . .
C13 C14 H14 126.4 . .
Fe1 C14 H14 124.0 . .
C14 C15 C11 111.8(8) . .
C14 C15 Fe1 68.9(5) . .
C11 C15 Fe1 73.2(5) . .
C14 C15 H15 124.1 . .
C11 C15 H15 124.1 . .
Fe1 C15 H15 125.3 . .
C25 C21 C22 104.7(7) . .
C25 C21 B1 129.9(7) . .
C22 C21 B1 124.7(7) . .
C25 C21 Fe2 67.7(4) . .
C22 C21 Fe2 67.8(5) . .
B1 C21 Fe2 135.3(6) . .
C23 C22 C21 109.7(8) . .
C23 C22 Fe2 68.9(5) . .
C21 C22 Fe2 71.0(5) . .
C23 C22 H22 125.2 . .
C21 C22 H22 125.2 . .
Fe2 C22 H22 126.5 . .
C24 C23 C22 108.6(8) . .
C24 C23 Fe2 70.4(6) . .
C22 C23 Fe2 70.4(5) . .
C24 C23 H23 125.7 . .
C22 C23 H23 125.7 . .
Fe2 C23 H23 125.1 . .
C23 C24 C25 106.9(7) . .
C23 C24 Fe2 69.2(6) . .
C25 C24 Fe2 68.9(5) . .
C23 C24 H24 126.5 . .
C25 C24 H24 126.5 . .
Fe2 C24 H24 127.0 . .
C21 C25 C24 110.1(8) . .
C21 C25 Fe2 71.8(5) . .
C24 C25 Fe2 69.5(5) . .
C21 C25 H25 125.0 . .
C24 C25 H25 125.0 . .
Fe2 C25 H25 125.2 . .
C32 C31 C35 109.2(8) . .
C32 C31 Fe2 69.9(6) . .
C35 C31 Fe2 70.4(6) . .
C32 C31 H31 125.4 . .
C35 C31 H31 125.4 . .
Fe2 C31 H31 125.8 . .
C31 C32 C33 107.9(9) . .
C31 C32 Fe2 70.1(6) . .
C33 C32 Fe2 70.4(6) . .
C31 C32 H32 126.1 . .
C33 C32 H32 126.1 . .
Fe2 C32 H32 125.0 . .
C32 C33 C34 107.1(10) . .
C32 C33 Fe2 69.2(6) . .
C34 C33 Fe2 69.8(6) . .
C32 C33 H33 126.4 . .
C34 C33 H33 126.4 . .
Fe2 C33 H33 126.1 . .
C35 C34 C33 108.9(8) . .
C35 C34 Fe2 70.2(6) . .
C33 C34 Fe2 69.9(5) . .
C35 C34 H34 125.5 . .
C33 C34 H34 125.5 . .
Fe2 C34 H34 125.9 . .
C34 C35 C31 106.9(8) . .
C34 C35 Fe2 70.0(6) . .
C31 C35 Fe2 69.4(5) . .
C34 C35 H35 126.6 . .
C31 C35 H35 126.6 . .
Fe2 C35 H35 125.7 . .
C46 C41 C42 114.0(8) . .
C46 C41 B1 122.2(8) . .
C42 C41 B1 123.8(7) . .
C43 C42 C41 122.8(8) . .
C43 C42 H42 118.6 . .
C41 C42 H42 118.6 . .
C44 C43 C42 120.9(9) . .
C44 C43 H43 119.5 . .
C42 C43 H43 119.5 . .
C43 C44 C45 118.9(10) . .
C43 C44 H44 120.6 . .
C45 C44 H44 120.6 . .
C46 C45 C44 118.6(9) . .
C46 C45 H45 120.7 . .
C44 C45 H45 120.7 . .
C45 C46 C41 124.7(9) . .
C45 C46 H46 117.6 . .
C41 C46 H46 117.6 . .
C56 C51 C52 116.1(8) . .
C56 C51 B1 120.3(9) . .
C52 C51 B1 123.5(7) . .
C53 C52 C51 122.7(10) . .
C53 C52 H52 118.7 . .
C51 C52 H52 118.7 . .
C52 C53 C54 120.3(11) . .
C52 C53 H53 119.8 . .
C54 C53 H53 119.8 . .
C55 C54 C53 118.0(9) . .
C55 C54 H54 121.0 . .
C53 C54 H54 121.0 . .
C54 C55 C56 121.0(9) . .
C54 C55 H55 119.5 . .
C56 C55 H55 119.5 . .
C51 C56 C55 121.8(10) . .
C51 C56 H56 119.1 . .
C55 C56 H56 119.1 . .
O1' Li1 O1' 68.2(11) . 8_565
O1' Li1 O3 147.2(14) . 8_565
O1' Li1 O3 100.7(8) 8_565 8_565
O1' Li1 O3 100.7(8) . .
O1' Li1 O3 147.2(14) 8_565 .
O3 Li1 O3 71.6(11) 8_565 .
O1' Li1 O1 37.6(6) . .
O1' Li1 O1 80.6(9) 8_565 .
O3 Li1 O1 175.1(13) 8_565 .
O3 Li1 O1 109.9(6) . .
O1' Li1 O1 80.6(9) . 8_565
O1' Li1 O1 37.6(6) 8_565 8_565
O3 Li1 O1 109.9(6) 8_565 8_565
O3 Li1 O1 175.1(13) . 8_565
O1 Li1 O1 68.2(11) . 8_565
O1' Li1 O3' 179.2(11) . 8_565
O1' Li1 O3' 112.6(6) 8_565 8_565
O3 Li1 O3' 33.3(5) 8_565 8_565
O3 Li1 O3' 78.9(9) . 8_565
O1 Li1 O3' 141.8(13) . 8_565
O1 Li1 O3' 99.8(8) 8_565 8_565
O1' Li1 O3' 112.6(6) . .
O1' Li1 O3' 179.2(11) 8_565 .
O3 Li1 O3' 78.9(9) 8_565 .
O3 Li1 O3' 33.3(5) . .
O1 Li1 O3' 99.8(8) . .
O1 Li1 O3' 141.8(13) 8_565 .
O3' Li1 O3' 66.7(10) 8_565 .
O1' Li1 O2' 107.3(12) . 8_565
O1' Li1 O2' 72.2(8) 8_565 8_565
O3 Li1 O2' 41.2(7) 8_565 8_565
O3 Li1 O2' 82.9(10) . 8_565
O1 Li1 O2' 143.1(12) . 8_565
O1 Li1 O2' 101.4(8) 8_565 8_565
O3' Li1 O2' 73.4(8) 8_565 8_565
O3' Li1 O2' 107.8(11) . 8_565
O1' Li1 O2' 72.2(8) . .
O1' Li1 O2' 107.3(12) 8_565 .
O3 Li1 O2' 82.9(10) 8_565 .
O3 Li1 O2' 41.2(7) . .
O1 Li1 O2' 101.4(8) . .
O1 Li1 O2' 143.1(12) 8_565 .
O3' Li1 O2' 107.8(11) 8_565 .
O3' Li1 O2' 73.4(8) . .
O2' Li1 O2' 65.0(12) 8_565 .
O1' Li1 O4' 108.6(11) . 8_565
O1' Li1 O4' 71.8(8) 8_565 8_565
O3 Li1 O4' 95.7(8) 8_565 8_565
O3 Li1 O4' 139.4(12) . 8_565
O1 Li1 O4' 80.1(10) . 8_565
O1 Li1 O4' 36.5(7) 8_565 8_565
O3' Li1 O4' 71.4(8) 8_565 8_565
O3' Li1 O4' 107.5(11) . 8_565
O2' Li1 O4' 113.2(6) 8_565 8_565
O2' Li1 O4' 178.2(10) . 8_565
O1' Li1 O4' 71.8(8) . .
O1' Li1 O4' 108.6(11) 8_565 .
O3 Li1 O4' 139.4(12) 8_565 .
O3 Li1 O4' 95.7(8) . .
O1 Li1 O4' 36.5(7) . .
O1 Li1 O4' 80.1(10) 8_565 .
O3' Li1 O4' 107.5(11) 8_565 .
O3' Li1 O4' 71.4(8) . .
O2' Li1 O4' 178.2(10) 8_565 .
O2' Li1 O4' 113.2(6) . .
O4' Li1 O4' 68.7(12) 8_565 .
C1 O1 C8 116(2) . .
C1 O1 Li1 111.3(16) . .
C8 O1 Li1 111.8(18) . .
C3 O2 C2 109.3(19) . .
C3 O2 Li1 114.7(14) . .
C2 O2 Li1 105.6(19) . .
C4 O3 C5 113.0(18) . .
C4 O3 Li1 117.0(13) . .
C5 O3 Li1 108.7(18) . .
C6 O4 C7 116(2) . .
C6 O4 Li1 111.3(17) . .
C7 O4 Li1 111.0(17) . .
C2 C1 O1 106(3) . .
C2 C1 H1A 110.5 . .
O1 C1 H1A 110.5 . .
C2 C1 H1B 110.5 . .
O1 C1 H1B 110.5 . .
H1A C1 H1B 108.7 . .
C1 C2 O2 110(3) . .
C1 C2 H2A 109.7 . .
O2 C2 H2A 109.7 . .
C1 C2 H2B 109.7 . .
O2 C2 H2B 109.7 . .
H2A C2 H2B 108.2 . .
O2 C3 C4 108.6(15) . .
O2 C3 H3A 110.0 . .
C4 C3 H3A 110.0 . .
O2 C3 H3B 110.0 . .
C4 C3 H3B 110.0 . .
H3A C3 H3B 108.3 . .
O3 C4 O2' 72.3(13) . .
O3 C4 C3 112.4(14) . .
O2' C4 C3 40.5(11) . .
O3 C4 C4' 36.0(13) . .
O2' C4 C4' 107.5(16) . .
C3 C4 C4' 148.0(16) . .
O3 C4 H4A 109.1 . .
O2' C4 H4A 129.8 . .
C3 C4 H4A 109.1 . .
C4' C4 H4A 91.8 . .
O3 C4 H4B 109.1 . .
O2' C4 H4B 119.1 . .
C3 C4 H4B 109.1 . .
C4' C4 H4B 85.9 . .
H4A C4 H4B 107.9 . .
O3 C4 H3'1 130.5 . .
O2' C4 H3'1 110.2 . .
C3 C4 H3'1 87.9 . .
C4' C4 H3'1 110.2 . .
H4A C4 H3'1 105.2 . .
H4B C4 H3'1 24.4 . .
O3 C4 H3'2 116.9 . .
O2' C4 H3'2 110.2 . .
C3 C4 H3'2 87.1 . .
C4' C4 H3'2 110.2 . .
H4A C4 H3'2 22.3 . .
H4B C4 H3'2 120.1 . .
H3'1 C4 H3'2 108.5 . .
C6 C5 O3 114(3) . .
C6 C5 H5A 108.8 . .
O3 C5 H5A 108.8 . .
C6 C5 H5B 108.8 . .
O3 C5 H5B 108.8 . .
H5A C5 H5B 107.7 . .
C5 C6 O4 111(3) . .
C5 C6 H6A 109.5 . .
O4 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
O4 C6 H6B 109.5 . .
H6A C6 H6B 108.1 . .
C8 C7 O4 110(3) . .
C8 C7 H7A 109.6 . .
O4 C7 H7A 109.6 . .
C8 C7 H7B 109.6 . .
O4 C7 H7B 109.6 . .
H7A C7 H7B 108.1 . .
C7 C8 O1 117(3) . .
C7 C8 H8A 108.0 . .
O1 C8 H8A 108.0 . .
C7 C8 H8B 108.0 . .
O1 C8 H8B 108.0 . .
H8A C8 H8B 107.2 . .
C1' O1' C8' 116(2) . .
C1' O1' Li1 117.3(16) . .
C8' O1' Li1 106(2) . .
C4 O2' C2' 110(2) . .
C4 O2' Li1 111.4(13) . .
C2' O2' Li1 105(2) . .
C4' O3' C5' 109(2) . .
C4' O3' Li1 114.5(17) . .
C5' O3' Li1 109(2) . .
C6' O4' C7' 113(2) . .
C6' O4' Li1 111.8(19) . .
C7' O4' Li1 114.1(15) . .
C2' C1' O1' 106(3) . .
C2' C1' H1'1 110.6 . .
O1' C1' H1'1 110.6 . .
C2' C1' H1'2 110.6 . .
O1' C1' H1'2 110.6 . .
H1'1 C1' H1'2 108.7 . .
C1' C2' O2' 117(3) . .
C1' C2' H2'1 108.1 . .
O2' C2' H2'1 108.1 . .
C1' C2' H2'2 108.1 . .
O2' C2' H2'2 108.1 . .
H2'1 C2' H2'2 107.3 . .
O3' C4' C4 109.5(17) . .
O3' C4' H4'1 109.8 . .
C4 C4' H4'1 109.8 . .
O3' C4' H4'2 109.8 . .
C4 C4' H4'2 109.8 . .
H4'1 C4' H4'2 108.2 . .
C6' C5' O3' 112(3) . .
C6' C5' H5'1 109.2 . .
O3' C5' H5'1 109.2 . .
C6' C5' H5'2 109.2 . .
O3' C5' H5'2 109.2 . .
H5'1 C5' H5'2 107.9 . .
C5' C6' O4' 112(4) . .
C5' C6' H6'1 109.2 . .
O4' C6' H6'1 109.2 . .
C5' C6' H6'2 109.2 . .
O4' C6' H6'2 109.2 . .
H6'1 C6' H6'2 107.9 . .
C8' C7' O4' 108(3) . .
C8' C7' H7'1 110.1 . .
O4' C7' H7'1 110.1 . .
C8' C7' H7'2 110.1 . .
O4' C7' H7'2 110.1 . .
H7'1 C7' H7'2 108.4 . .
C7' C8' O1' 120(3) . .
C7' C8' H8'1 107.4 . .
O1' C8' H8'1 107.4 . .
C7' C8' H8'2 107.4 . .
O1' C8' H8'2 107.4 . .
H8'1 C8' H8'2 107.0 . .
C62 O61 C62 100(7) 8_565 .
O61 C62 C63 116(5) . .
O61 C62 H62A 108.3 . .
C63 C62 H62A 108.3 . .
O61 C62 H62B 108.3 . .
C63 C62 H62B 108.3 . .
H62A C62 H62B 107.4 . .
C63 C63 C62 103(2) 8_565 .
C63 C63 H63A 111.2 8_565 .
C62 C63 H63A 111.2 . .
C63 C63 H63B 111.2 8_565 .
C62 C63 H63B 111.2 . .
H63A C63 H63B 109.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 C21 1.644(12) .
B1 C11 1.646(12) .
B1 C41 1.649(13) .
B1 C51 1.649(12) .
Fe1 C13 2.056(9) 5_665
Fe1 C13 2.056(9) .
Fe1 C14 2.062(9) 5_665
Fe1 C14 2.062(9) .
Fe1 C12 2.093(8) .
Fe1 C12 2.093(8) 5_665
Fe1 C15 2.098(9) .
Fe1 C15 2.098(9) 5_665
Fe1 C11 2.172(7) 5_665
Fe1 C11 2.172(7) .
Fe2 C23 2.041(11) .
Fe2 C32 2.048(9) .
Fe2 C25 2.048(9) .
Fe2 C31 2.050(10) .
Fe2 C24 2.058(10) .
Fe2 C22 2.060(9) .
Fe2 C34 2.062(10) .
Fe2 C33 2.064(10) .
Fe2 C35 2.064(10) .
Fe2 C21 2.103(8) .
C11 C12 1.433(11) .
C11 C15 1.432(11) .
C12 C13 1.440(13) .
C12 H12 0.9500 .
C13 C14 1.422(13) .
C13 H13 0.9500 .
C14 C15 1.405(13) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C21 C25 1.435(11) .
C21 C22 1.465(12) .
C22 C23 1.426(12) .
C22 H22 0.9500 .
C23 C24 1.417(14) .
C23 H23 0.9500 .
C24 C25 1.458(13) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C31 C32 1.400(14) .
C31 C35 1.415(12) .
C31 H31 0.9500 .
C32 C33 1.418(13) .
C32 H32 0.9500 .
C33 C34 1.420(16) .
C33 H33 0.9500 .
C34 C35 1.406(15) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C41 C46 1.397(11) .
C41 C42 1.421(12) .
C42 C43 1.392(13) .
C42 H42 0.9500 .
C43 C44 1.376(15) .
C43 H43 0.9500 .
C44 C45 1.414(16) .
C44 H44 0.9500 .
C45 C46 1.395(13) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C51 C56 1.395(12) .
C51 C52 1.396(14) .
C52 C53 1.373(13) .
C52 H52 0.9500 .
C53 C54 1.423(16) .
C53 H53 0.9500 .
C54 C55 1.358(15) .
C54 H54 0.9500 .
C55 C56 1.410(12) .
C55 H55 0.9500 .
C56 H56 0.9500 .
Li1 O1' 2.30(3) .
Li1 O1' 2.30(3) 8_565
Li1 O3 2.31(2) 8_565
Li1 O3 2.31(2) .
Li1 O1 2.32(3) .
Li1 O1 2.32(3) 8_565
Li1 O3' 2.32(2) 8_565
Li1 O3' 2.32(2) .
Li1 O2' 2.35(3) 8_565
Li1 O2' 2.35(3) .
Li1 O4' 2.36(3) 8_565
Li1 O4' 2.36(3) .
O1 C1 1.44(3) .
O1 C8 1.51(4) .
O2 C3 1.41(2) .
O2 C2 1.54(4) .
O3 C4 1.35(2) .
O3 C5 1.54(4) .
O4 C6 1.42(3) .
O4 C7 1.45(3) .
C1 C2 1.35(4) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.62(2) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 O2' 1.42(2) .
C4 C4' 1.63(2) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C4 H3'1 0.9900 .
C4 H3'2 0.9900 .
C5 C6 1.27(4) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.27(4) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
O1' C1' 1.44(3) .
O1' C8' 1.51(4) .
O2' C2' 1.53(4) .
O3' C4' 1.36(3) .
O3' C5' 1.55(4) .
O4' C6' 1.44(3) .
O4' C7' 1.45(3) .
C1' C2' 1.34(4) .
C1' H1'1 0.9900 .
C1' H1'2 0.9900 .
C2' H2'1 0.9900 .
C2' H2'2 0.9900 .
C4' H4'1 0.9900 .
C4' H4'2 0.9900 .
C5' C6' 1.27(4) .
C5' H5'1 0.9900 .
C5' H5'2 0.9900 .
C6' H6'1 0.9900 .
C6' H6'2 0.9900 .
C7' C8' 1.25(4) .
C7' H7'1 0.9900 .
C7' H7'2 0.9900 .
C8' H8'1 0.9900 .
C8' H8'2 0.9900 .
O61 C62 1.402(10) 8_565
O61 C62 1.402(10) .
C62 C63 1.495(10) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C63 1.494(10) 8_565
C63 H63A 0.9900 .
C63 H63B 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
C21 B1 C11 C12 -170.9(8) . .
C41 B1 C11 C12 -52.1(11) . .
C51 B1 C11 C12 69.1(10) . .
C21 B1 C11 C15 12.9(13) . .
C41 B1 C11 C15 131.6(9) . .
C51 B1 C11 C15 -107.2(9) . .
C21 B1 C11 Fe1 -80.9(8) . .
C41 B1 C11 Fe1 37.8(9) . .
C51 B1 C11 Fe1 159.0(5) . .
C13 Fe1 C11 C12 142.7(6) 5_665 .
C13 Fe1 C11 C12 -37.3(6) . .
C14 Fe1 C11 C12 98.8(6) 5_665 .
C14 Fe1 C11 C12 -81.2(6) . .
C12 Fe1 C11 C12 180.0 5_665 .
C15 Fe1 C11 C12 -116.9(8) . .
C15 Fe1 C11 C12 63.1(8) 5_665 .
C11 Fe1 C11 C12 -28(4) 5_665 .
C13 Fe1 C11 C15 -100.4(6) 5_665 .
C13 Fe1 C11 C15 79.6(6) . .
C14 Fe1 C11 C15 -144.3(5) 5_665 .
C14 Fe1 C11 C15 35.7(5) . .
C12 Fe1 C11 C15 116.9(8) . .
C12 Fe1 C11 C15 -63.1(8) 5_665 .
C15 Fe1 C11 C15 179.998(1) 5_665 .
C11 Fe1 C11 C15 89(4) 5_665 .
C13 Fe1 C11 B1 23.9(8) 5_665 .
C13 Fe1 C11 B1 -156.1(8) . .
C14 Fe1 C11 B1 -20.0(7) 5_665 .
C14 Fe1 C11 B1 160.0(7) . .
C12 Fe1 C11 B1 -118.8(9) . .
C12 Fe1 C11 B1 61.2(9) 5_665 .
C15 Fe1 C11 B1 124.3(9) . .
C15 Fe1 C11 B1 -55.7(9) 5_665 .
C11 Fe1 C11 B1 -146(4) 5_665 .
C15 C11 C12 C13 0.4(10) . .
B1 C11 C12 C13 -176.7(8) . .
Fe1 C11 C12 C13 58.6(6) . .
C15 C11 C12 Fe1 -58.2(6) . .
B1 C11 C12 Fe1 124.8(8) . .
C13 Fe1 C12 C11 -59.5(8) 5_665 .
C13 Fe1 C12 C11 120.5(8) . .
C14 Fe1 C12 C11 -98.4(6) 5_665 .
C14 Fe1 C12 C11 81.6(6) . .
C12 Fe1 C12 C11 -81(4) 5_665 .
C15 Fe1 C12 C11 38.3(5) . .
C15 Fe1 C12 C11 -141.7(5) 5_665 .
C11 Fe1 C12 C11 180.0 5_665 .
C13 Fe1 C12 C13 180.001(1) 5_665 .
C14 Fe1 C12 C13 141.1(6) 5_665 .
C14 Fe1 C12 C13 -38.9(6) . .
C12 Fe1 C12 C13 158(5) 5_665 .
C15 Fe1 C12 C13 -82.2(6) . .
C15 Fe1 C12 C13 97.8(6) 5_665 .
C11 Fe1 C12 C13 59.5(8) 5_665 .
C11 Fe1 C12 C13 -120.5(8) . .
C11 C12 C13 C14 -0.4(10) . .
Fe1 C12 C13 C14 61.2(6) . .
C11 C12 C13 Fe1 -61.6(6) . .
C13 Fe1 C13 C14 -63.3(4) 5_665 .
C14 Fe1 C13 C14 180.0 5_665 .
C12 Fe1 C13 C14 -116.8(8) . .
C12 Fe1 C13 C14 63.2(8) 5_665 .
C15 Fe1 C13 C14 -38.1(5) . .
C15 Fe1 C13 C14 141.9(5) 5_665 .
C11 Fe1 C13 C14 99.3(5) 5_665 .
C11 Fe1 C13 C14 -80.7(5) . .
C13 Fe1 C13 C12 53.4(8) 5_665 .
C14 Fe1 C13 C12 -63.2(8) 5_665 .
C14 Fe1 C13 C12 116.8(8) . .
C12 Fe1 C13 C12 180.001(2) 5_665 .
C15 Fe1 C13 C12 78.7(6) . .
C15 Fe1 C13 C12 -101.3(6) 5_665 .
C11 Fe1 C13 C12 -143.9(5) 5_665 .
C11 Fe1 C13 C12 36.1(5) . .
C12 C13 C14 C15 0.2(10) . .
Fe1 C13 C14 C15 62.2(6) . .
C12 C13 C14 Fe1 -61.9(6) . .
C13 Fe1 C14 C15 62.8(7) 5_665 .
C13 Fe1 C14 C15 -117.2(7) . .
C14 Fe1 C14 C15 103(8) 5_665 .
C12 Fe1 C14 C15 -78.1(5) . .
C12 Fe1 C14 C15 101.9(5) 5_665 .
C15 Fe1 C14 C15 180.002(2) 5_665 .
C11 Fe1 C14 C15 144.6(5) 5_665 .
C11 Fe1 C14 C15 -35.4(5) . .
C13 Fe1 C14 C13 180.0 5_665 .
C14 Fe1 C14 C13 -140(8) 5_665 .
C12 Fe1 C14 C13 39.1(5) . .
C12 Fe1 C14 C13 -140.9(5) 5_665 .
C15 Fe1 C14 C13 117.2(7) . .
C15 Fe1 C14 C13 -62.8(7) 5_665 .
C11 Fe1 C14 C13 -98.2(5) 5_665 .
C11 Fe1 C14 C13 81.8(5) . .
C13 C14 C15 C11 0.0(10) . .
Fe1 C14 C15 C11 60.8(6) . .
C13 C14 C15 Fe1 -60.8(6) . .
C12 C11 C15 C14 -0.3(10) . .
B1 C11 C15 C14 176.6(8) . .
Fe1 C11 C15 C14 -58.3(6) . .
C12 C11 C15 Fe1 58.0(6) . .
B1 C11 C15 Fe1 -125.1(9) . .
C13 Fe1 C15 C14 -141.0(5) 5_665 .
C13 Fe1 C15 C14 39.0(5) . .
C14 Fe1 C15 C14 180.002(2) 5_665 .
C12 Fe1 C15 C14 83.7(6) . .
C12 Fe1 C15 C14 -96.3(6) 5_665 .
C15 Fe1 C15 C14 63(12) 5_665 .
C11 Fe1 C15 C14 -57.9(7) 5_665 .
C11 Fe1 C15 C14 122.1(7) . .
C13 Fe1 C15 C11 96.9(5) 5_665 .
C13 Fe1 C15 C11 -83.1(5) . .
C14 Fe1 C15 C11 57.9(7) 5_665 .
C14 Fe1 C15 C11 -122.1(7) . .
C12 Fe1 C15 C11 -38.4(5) . .
C12 Fe1 C15 C11 141.6(5) 5_665 .
C15 Fe1 C15 C11 -59(12) 5_665 .
C11 Fe1 C15 C11 180.003(2) 5_665 .
C11 B1 C21 C25 36.9(12) . .
C41 B1 C21 C25 -83.7(11) . .
C51 B1 C21 C25 155.8(9) . .
C11 B1 C21 C22 -154.0(8) . .
C41 B1 C21 C22 85.3(10) . .
C51 B1 C21 C22 -35.2(12) . .
C11 B1 C21 Fe2 -61.3(10) . .
C41 B1 C21 Fe2 178.1(6) . .
C51 B1 C21 Fe2 57.6(10) . .
C23 Fe2 C21 C25 80.9(6) . .
C32 Fe2 C21 C25 -161.5(5) . .
C31 Fe2 C21 C25 -119.7(5) . .
C24 Fe2 C21 C25 37.6(6) . .
C22 Fe2 C21 C25 117.6(7) . .
C34 Fe2 C21 C25 -48.5(14) . .
C33 Fe2 C21 C25 165.9(10) . .
C35 Fe2 C21 C25 -78.3(6) . .
C23 Fe2 C21 C22 -36.7(5) . .
C32 Fe2 C21 C22 80.9(6) . .
C25 Fe2 C21 C22 -117.6(7) . .
C31 Fe2 C21 C22 122.8(6) . .
C24 Fe2 C21 C22 -80.0(6) . .
C34 Fe2 C21 C22 -166.1(12) . .
C33 Fe2 C21 C22 48.4(12) . .
C35 Fe2 C21 C22 164.1(5) . .
C23 Fe2 C21 B1 -154.2(9) . .
C32 Fe2 C21 B1 -36.7(9) . .
C25 Fe2 C21 B1 124.8(10) . .
C31 Fe2 C21 B1 5.2(9) . .
C24 Fe2 C21 B1 162.5(9) . .
C22 Fe2 C21 B1 -117.6(9) . .
C34 Fe2 C21 B1 76.4(15) . .
C33 Fe2 C21 B1 -69.2(13) . .
C35 Fe2 C21 B1 46.6(9) . .
C25 C21 C22 C23 0.2(10) . .
B1 C21 C22 C23 -171.1(8) . .
Fe2 C21 C22 C23 58.2(6) . .
C25 C21 C22 Fe2 -58.0(6) . .
B1 C21 C22 Fe2 130.7(8) . .
C32 Fe2 C22 C23 121.4(6) . .
C25 Fe2 C22 C23 -82.6(6) . .
C31 Fe2 C22 C23 161.9(6) . .
C24 Fe2 C22 C23 -37.6(6) . .
C34 Fe2 C22 C23 47.8(12) . .
C33 Fe2 C22 C23 79.4(6) . .
C35 Fe2 C22 C23 -166.5(11) . .
C21 Fe2 C22 C23 -120.9(7) . .
C23 Fe2 C22 C21 120.9(7) . .
C32 Fe2 C22 C21 -117.6(5) . .
C25 Fe2 C22 C21 38.3(5) . .
C31 Fe2 C22 C21 -77.2(6) . .
C24 Fe2 C22 C21 83.3(6) . .
C34 Fe2 C22 C21 168.8(9) . .
C33 Fe2 C22 C21 -159.7(5) . .
C35 Fe2 C22 C21 -45.6(14) . .
C21 C22 C23 C24 0.8(11) . .
Fe2 C22 C23 C24 60.3(7) . .
C21 C22 C23 Fe2 -59.4(6) . .
C32 Fe2 C23 C24 163.5(5) . .
C25 Fe2 C23 C24 -38.6(5) . .
C31 Fe2 C23 C24 -168.6(10) . .
C22 Fe2 C23 C24 -119.1(8) . .
C34 Fe2 C23 C24 81.1(7) . .
C33 Fe2 C23 C24 122.5(6) . .
C35 Fe2 C23 C24 50.1(12) . .
C21 Fe2 C23 C24 -82.0(6) . .
C32 Fe2 C23 C22 -77.5(6) . .
C25 Fe2 C23 C22 80.5(5) . .
C31 Fe2 C23 C22 -49.5(13) . .
C24 Fe2 C23 C22 119.1(8) . .
C34 Fe2 C23 C22 -159.8(6) . .
C33 Fe2 C23 C22 -118.4(6) . .
C35 Fe2 C23 C22 169.2(9) . .
C21 Fe2 C23 C22 37.1(5) . .
C22 C23 C24 C25 -1.5(11) . .
Fe2 C23 C24 C25 58.7(7) . .
C22 C23 C24 Fe2 -60.3(7) . .
C32 Fe2 C24 C23 -43.5(13) . .
C25 Fe2 C24 C23 118.8(7) . .
C31 Fe2 C24 C23 169.6(9) . .
C22 Fe2 C24 C23 37.9(5) . .
C34 Fe2 C24 C23 -117.5(6) . .
C33 Fe2 C24 C23 -75.8(6) . .
C35 Fe2 C24 C23 -159.0(5) . .
C21 Fe2 C24 C23 82.2(5) . .
C23 Fe2 C24 C25 -118.8(7) . .
C32 Fe2 C24 C25 -162.2(10) . .
C31 Fe2 C24 C25 50.8(11) . .
C22 Fe2 C24 C25 -80.9(5) . .
C34 Fe2 C24 C25 123.7(6) . .
C33 Fe2 C24 C25 165.4(5) . .
C35 Fe2 C24 C25 82.2(6) . .
C21 Fe2 C24 C25 -36.6(5) . .
C22 C21 C25 C24 -1.2(10) . .
B1 C21 C25 C24 169.6(9) . .
Fe2 C21 C25 C24 -59.2(6) . .
C22 C21 C25 Fe2 58.1(6) . .
B1 C21 C25 Fe2 -131.2(9) . .
C23 C24 C25 C21 1.7(11) . .
Fe2 C24 C25 C21 60.6(6) . .
C23 C24 C25 Fe2 -58.9(7) . .
C23 Fe2 C25 C21 -82.9(5) . .
C32 Fe2 C25 C21 43.9(12) . .
C31 Fe2 C25 C21 79.3(6) . .
C24 Fe2 C25 C21 -120.6(8) . .
C22 Fe2 C25 C21 -39.0(5) . .
C34 Fe2 C25 C21 162.8(6) . .
C33 Fe2 C25 C21 -162.1(12) . .
C35 Fe2 C25 C21 121.6(5) . .
C23 Fe2 C25 C24 37.6(5) . .
C32 Fe2 C25 C24 164.4(9) . .
C31 Fe2 C25 C24 -160.2(5) . .
C22 Fe2 C25 C24 81.5(6) . .
C34 Fe2 C25 C24 -76.6(7) . .
C33 Fe2 C25 C24 -41.6(15) . .
C35 Fe2 C25 C24 -117.8(6) . .
C21 Fe2 C25 C24 120.6(8) . .
C23 Fe2 C31 C32 -37.5(14) . .
C25 Fe2 C31 C32 -159.3(5) . .
C24 Fe2 C31 C32 163.0(9) . .
C22 Fe2 C31 C32 -74.7(6) . .
C34 Fe2 C31 C32 82.1(6) . .
C33 Fe2 C31 C32 38.2(5) . .
C35 Fe2 C31 C32 120.1(7) . .
C21 Fe2 C31 C32 -117.2(5) . .
C23 Fe2 C31 C35 -157.6(10) . .
C32 Fe2 C31 C35 -120.1(7) . .
C25 Fe2 C31 C35 80.6(6) . .
C24 Fe2 C31 C35 42.9(12) . .
C22 Fe2 C31 C35 165.2(5) . .
C34 Fe2 C31 C35 -38.0(6) . .
C33 Fe2 C31 C35 -81.9(6) . .
C21 Fe2 C31 C35 122.7(5) . .
C35 C31 C32 C33 -0.9(11) . .
Fe2 C31 C32 C33 -60.6(7) . .
C35 C31 C32 Fe2 59.7(7) . .
C23 Fe2 C32 C31 165.8(5) . .
C25 Fe2 C32 C31 49.3(12) . .
C24 Fe2 C32 C31 -161.8(9) . .
C22 Fe2 C32 C31 124.0(5) . .
C34 Fe2 C32 C31 -80.4(6) . .
C33 Fe2 C32 C31 -118.3(8) . .
C35 Fe2 C32 C31 -37.1(5) . .
C21 Fe2 C32 C31 81.0(6) . .
C23 Fe2 C32 C33 -75.8(7) . .
C25 Fe2 C32 C33 167.7(9) . .
C31 Fe2 C32 C33 118.3(8) . .
C24 Fe2 C32 C33 -43.5(13) . .
C22 Fe2 C32 C33 -117.7(6) . .
C34 Fe2 C32 C33 38.0(7) . .
C35 Fe2 C32 C33 81.2(7) . .
C21 Fe2 C32 C33 -160.7(6) . .
C31 C32 C33 C34 0.6(12) . .
Fe2 C32 C33 C34 -59.8(7) . .
C31 C32 C33 Fe2 60.4(7) . .
C23 Fe2 C33 C32 122.4(6) . .
C25 Fe2 C33 C32 -164.6(12) . .
C31 Fe2 C33 C32 -37.8(6) . .
C24 Fe2 C33 C32 163.5(6) . .
C22 Fe2 C33 C32 80.4(7) . .
C34 Fe2 C33 C32 -118.4(10) . .
C35 Fe2 C33 C32 -81.5(7) . .
C21 Fe2 C33 C32 45.3(13) . .
C23 Fe2 C33 C34 -119.2(7) . .
C32 Fe2 C33 C34 118.4(10) . .
C25 Fe2 C33 C34 -46.2(16) . .
C31 Fe2 C33 C34 80.6(7) . .
C24 Fe2 C33 C34 -78.2(8) . .
C22 Fe2 C33 C34 -161.2(7) . .
C35 Fe2 C33 C34 36.9(6) . .
C21 Fe2 C33 C34 163.7(9) . .
C32 C33 C34 C35 -0.1(12) . .
Fe2 C33 C34 C35 -59.5(8) . .
C32 C33 C34 Fe2 59.4(7) . .
C23 Fe2 C34 C35 -161.6(6) . .
C32 Fe2 C34 C35 81.9(6) . .
C25 Fe2 C34 C35 -76.3(7) . .
C31 Fe2 C34 C35 38.4(6) . .
C24 Fe2 C34 C35 -119.2(6) . .
C22 Fe2 C34 C35 163.9(9) . .
C33 Fe2 C34 C35 119.9(9) . .
C21 Fe2 C34 C35 -39.7(15) . .
C23 Fe2 C34 C33 78.5(7) . .
C32 Fe2 C34 C33 -38.1(6) . .
C25 Fe2 C34 C33 163.7(6) . .
C31 Fe2 C34 C33 -81.6(7) . .
C24 Fe2 C34 C33 120.9(7) . .
C22 Fe2 C34 C33 44.0(13) . .
C35 Fe2 C34 C33 -119.9(9) . .
C21 Fe2 C34 C33 -159.6(11) . .
C33 C34 C35 C31 -0.4(12) . .
Fe2 C34 C35 C31 -59.8(7) . .
C33 C34 C35 Fe2 59.4(8) . .
C32 C31 C35 C34 0.9(11) . .
Fe2 C31 C35 C34 60.2(8) . .
C32 C31 C35 Fe2 -59.4(7) . .
C23 Fe2 C35 C34 43.2(12) . .
C32 Fe2 C35 C34 -81.0(6) . .
C25 Fe2 C35 C34 123.4(6) . .
C31 Fe2 C35 C34 -117.9(8) . .
C24 Fe2 C35 C34 79.4(7) . .
C22 Fe2 C35 C34 -159.5(11) . .
C33 Fe2 C35 C34 -37.2(6) . .
C21 Fe2 C35 C34 165.6(6) . .
C23 Fe2 C35 C31 161.1(9) . .
C32 Fe2 C35 C31 36.9(5) . .
C25 Fe2 C35 C31 -118.7(6) . .
C24 Fe2 C35 C31 -162.8(6) . .
C22 Fe2 C35 C31 -41.7(14) . .
C34 Fe2 C35 C31 117.9(8) . .
C33 Fe2 C35 C31 80.6(6) . .
C21 Fe2 C35 C31 -76.6(6) . .
C21 B1 C41 C46 -167.8(7) . .
C11 B1 C41 C46 70.0(10) . .
C51 B1 C41 C46 -48.6(11) . .
C21 B1 C41 C42 14.4(11) . .
C11 B1 C41 C42 -107.7(9) . .
C51 B1 C41 C42 133.6(8) . .
C46 C41 C42 C43 -0.4(13) . .
B1 C41 C42 C43 177.6(9) . .
C41 C42 C43 C44 0.3(16) . .
C42 C43 C44 C45 -0.4(16) . .
C43 C44 C45 C46 0.6(15) . .
C44 C45 C46 C41 -0.8(15) . .
C42 C41 C46 C45 0.6(13) . .
B1 C41 C46 C45 -177.3(9) . .
C21 B1 C51 C56 81.5(9) . .
C11 B1 C51 C56 -156.4(7) . .
C41 B1 C51 C56 -36.1(10) . .
C21 B1 C51 C52 -95.3(9) . .
C11 B1 C51 C52 26.7(10) . .
C41 B1 C51 C52 147.0(8) . .
C56 C51 C52 C53 -2.2(13) . .
B1 C51 C52 C53 174.8(9) . .
C51 C52 C53 C54 0.0(16) . .
C52 C53 C54 C55 1.2(16) . .
C53 C54 C55 C56 -0.1(15) . .
C52 C51 C56 C55 3.3(12) . .
B1 C51 C56 C55 -173.7(8) . .
C54 C55 C56 C51 -2.3(14) . .
O1' Li1 O1 C1 0.0(17) . .
O1' Li1 O1 C1 66.3(16) 8_565 .
O3 Li1 O1 C1 171(10) 8_565 .
O3 Li1 O1 C1 -81.5(18) . .
O1 Li1 O1 C1 103.3(15) 8_565 .
O3' Li1 O1 C1 -179.0(16) 8_565 .
O3' Li1 O1 C1 -114.5(17) . .
O2' Li1 O1 C1 24(2) 8_565 .
O2' Li1 O1 C1 -39.6(17) . .
O4' Li1 O1 C1 139.3(16) 8_565 .
O4' Li1 O1 C1 -153(2) . .
O1' Li1 O1 C8 132(2) . .
O1' Li1 O1 C8 -162.1(19) 8_565 .
O3 Li1 O1 C8 -57(11) 8_565 .
O3 Li1 O1 C8 50(2) . .
O1 Li1 O1 C8 -125.0(18) 8_565 .
O3' Li1 O1 C8 -47(2) 8_565 .
O3' Li1 O1 C8 17(2) . .
O2' Li1 O1 C8 155(2) 8_565 .
O2' Li1 O1 C8 92(2) . .
O4' Li1 O1 C8 -89.1(19) 8_565 .
O4' Li1 O1 C8 -22(2) . .
O1' Li1 O2 C3 -152(2) . .
O1' Li1 O2 C3 143.9(16) 8_565 .
O3 Li1 O2 C3 45.6(17) 8_565 .
O3 Li1 O2 C3 -15.1(16) . .
O1 Li1 O2 C3 -133.5(17) . .
O1 Li1 O2 C3 168.9(15) 8_565 .
O3' Li1 O2 C3 27(2) 8_565 .
O3' Li1 O2 C3 -36.0(18) . .
O2' Li1 O2 C3 70.6(15) 8_565 .
O2' Li1 O2 C3 9.1(16) . .
O4' Li1 O2 C3 -173.9(17) 8_565 .
O4' Li1 O2 C3 -108.3(17) . .
O1' Li1 O2 C2 -31.6(19) . .
O1' Li1 O2 C2 -95.7(19) 8_565 .
O3 Li1 O2 C2 165.9(18) 8_565 .
O3 Li1 O2 C2 105.2(19) . .
O1 Li1 O2 C2 -13.2(18) . .
O1 Li1 O2 C2 -70.7(19) 8_565 .
O3' Li1 O2 C2 147(2) 8_565 .
O3' Li1 O2 C2 84.4(19) . .
O2' Li1 O2 C2 -169.0(18) 8_565 .
O2' Li1 O2 C2 130(2) . .
O4' Li1 O2 C2 -54(2) 8_565 .
O4' Li1 O2 C2 12(2) . .
O1' Li1 O3 C4 14.1(19) . .
O1' Li1 O3 C4 -52(2) 8_565 .
O3 Li1 O3 C4 -132.9(13) 8_565 .
O1 Li1 O3 C4 52.1(19) . .
O1 Li1 O3 C4 118(10) 8_565 .
O3' Li1 O3 C4 -166.6(15) 8_565 .
O3' Li1 O3 C4 129.2(19) . .
O2' Li1 O3 C4 -92.2(16) 8_565 .
O2' Li1 O3 C4 -32.4(14) . .
O4' Li1 O3 C4 150.2(16) 8_565 .
O4' Li1 O3 C4 86.6(17) . .
O1' Li1 O3 C5 -115.4(17) . .
O1' Li1 O3 C5 178.6(19) 8_565 .
O3 Li1 O3 C5 97.6(16) 8_565 .
O1 Li1 O3 C5 -77.4(18) . .
O1 Li1 O3 C5 -11(11) 8_565 .
O3' Li1 O3 C5 63.9(16) 8_565 .
O3' Li1 O3 C5 -0.3(17) . .
O2' Li1 O3 C5 138.3(17) 8_565 .
O2' Li1 O3 C5 -161.9(19) . .
O4' Li1 O3 C5 21(2) 8_565 .
O4' Li1 O3 C5 -42.9(17) . .
O1' Li1 O4 C6 92.1(19) . .
O1' Li1 O4 C6 158.9(18) 8_565 .
O3 Li1 O4 C6 -68.2(19) 8_565 .
O3 Li1 O4 C6 -5.9(17) . .
O1 Li1 O4 C6 115.6(18) . .
O1 Li1 O4 C6 174.8(17) 8_565 .
O3' Li1 O4 C6 -87.7(18) 8_565 .
O3' Li1 O4 C6 -22.3(16) . .
O2' Li1 O4 C6 -47(3) 8_565 .
O2' Li1 O4 C6 18(2) . .
O4' Li1 O4 C6 -160.7(18) 8_565 .
O4' Li1 O4 C6 130(2) . .
O1' Li1 O4 C7 -39(2) . .
O1' Li1 O4 C7 28(2) 8_565 .
O3 Li1 O4 C7 161.0(18) 8_565 .
O3 Li1 O4 C7 -136.7(19) . .
O1 Li1 O4 C7 -15.1(18) . .
O1 Li1 O4 C7 44.1(19) 8_565 .
O3' Li1 O4 C7 141.5(19) 8_565 .
O3' Li1 O4 C7 -153(2) . .
O2' Li1 O4 C7 -177.9(19) 8_565 .
O2' Li1 O4 C7 -112.5(19) . .
O4' Li1 O4 C7 68.6(18) 8_565 .
O4' Li1 O4 C7 -1.0(18) . .
C8 O1 C1 C2 -78(3) . .
Li1 O1 C1 C2 52(3) . .
O1 C1 C2 O2 -67(3) . .
C3 O2 C2 C1 172(3) . .
Li1 O2 C2 C1 48(3) . .
C2 O2 C3 C4 -84(3) . .
Li1 O2 C3 C4 34(2) . .
C5 O3 C4 O2' 165(2) . .
Li1 O3 C4 O2' 37.7(16) . .
C5 O3 C4 C3 159(2) . .
Li1 O3 C4 C3 32(2) . .
C5 O3 C4 C4' -27(2) . .
Li1 O3 C4 C4' -154(3) . .
O2 C3 C4 O3 -44(2) . .
O2 C3 C4 O2' -51.9(17) . .
O2 C3 C4 C4' -50(4) . .
C4 O3 C5 C6 -81(3) . .
Li1 O3 C5 C6 51(3) . .
O3 C5 C6 O4 -58(4) . .
C7 O4 C6 C5 164(3) . .
Li1 O4 C6 C5 36(3) . .
C6 O4 C7 C8 -88(4) . .
Li1 O4 C7 C8 41(3) . .
O4 C7 C8 O1 -53(4) . .
C1 O1 C8 C7 167(3) . .
Li1 O1 C8 C7 37(4) . .
O1' Li1 O1' C1' 126.3(18) 8_565 .
O3 Li1 O1' C1' 51(3) 8_565 .
O3 Li1 O1' C1' -21(2) . .
O1 Li1 O1' C1' -130(2) . .
O1 Li1 O1' C1' 163.3(19) 8_565 .
O3' Li1 O1' C1' -81(100) 8_565 .
O3' Li1 O1' C1' -54(2) . .
O2' Li1 O1' C1' 64(2) 8_565 .
O2' Li1 O1' C1' 8.6(19) . .
O4' Li1 O1' C1' -173.1(18) 8_565 .
O4' Li1 O1' C1' -114.1(19) . .
O1' Li1 O1' C8' -102(2) 8_565 .
O3 Li1 O1' C8' -178(2) 8_565 .
O3 Li1 O1' C8' 110(2) . .
O1 Li1 O1' C8' 1(2) . .
O1 Li1 O1' C8' -65.2(19) 8_565 .
O3' Li1 O1' C8' 51(100) 8_565 .
O3' Li1 O1' C8' 77(2) . .
O2' Li1 O1' C8' -164(2) 8_565 .
O2' Li1 O1' C8' 140(2) . .
O4' Li1 O1' C8' -42(2) 8_565 .
O4' Li1 O1' C8' 17(2) . .
O3 C4 O2' C2' -151(2) . .
C3 C4 O2' C2' 21(2) . .
C4' C4 O2' C2' -158(2) . .
O3 C4 O2' Li1 -35.1(14) . .
C3 C4 O2' Li1 137(2) . .
C4' C4 O2' Li1 -42(2) . .
O1' Li1 O2' C4 -102.3(15) . .
O1' Li1 O2' C4 -161.7(13) 8_565 .
O3 Li1 O2' C4 99.3(14) 8_565 .
O3 Li1 O2' C4 29.2(13) . .
O1 Li1 O2' C4 -78.2(16) . .
O1 Li1 O2' C4 -146.9(15) 8_565 .
O3' Li1 O2' C4 76.8(15) 8_565 .
O3' Li1 O2' C4 18.8(14) . .
O2' Li1 O2' C4 138.1(12) 8_565 .
O4' Li1 O2' C4 139(37) 8_565 .
O4' Li1 O2' C4 -41.9(18) . .
O1' Li1 O2' C2' 16.5(18) . .
O1' Li1 O2' C2' -43.0(19) 8_565 .
O3 Li1 O2' C2' -142.0(19) 8_565 .
O3 Li1 O2' C2' 148(2) . .
O1 Li1 O2' C2' 40.6(19) . .
O1 Li1 O2' C2' -28(2) 8_565 .
O3' Li1 O2' C2' -164.4(18) 8_565 .
O3' Li1 O2' C2' 137.5(19) . .
O2' Li1 O2' C2' -103.1(17) 8_565 .
O4' Li1 O2' C2' -102(37) 8_565 .
O4' Li1 O2' C2' 77(2) . .
O1' Li1 O3' C4' 75(2) . .
O1' Li1 O3' C4' -132(100) 8_565 .
O3 Li1 O3' C4' -72.5(17) 8_565 .
O3 Li1 O3' C4' 0.8(19) . .
O1 Li1 O3' C4' 112.3(19) . .
O1 Li1 O3' C4' 179.3(18) 8_565 .
O3' Li1 O3' C4' -105.1(17) 8_565 .
O2' Li1 O3' C4' -42.8(19) 8_565 .
O2' Li1 O3' C4' 13.3(18) . .
O4' Li1 O3' C4' -165.1(18) 8_565 .
O4' Li1 O3' C4' 135.5(19) . .
O1' Li1 O3' C5' -46(3) . .
O1' Li1 O3' C5' 107(100) 8_565 .
O3 Li1 O3' C5' 166(2) 8_565 .
O3 Li1 O3' C5' -121(3) . .
O1 Li1 O3' C5' -9(2) . .
O1 Li1 O3' C5' 58(3) 8_565 .
O3' Li1 O3' C5' 133(2) 8_565 .
O2' Li1 O3' C5' -164(2) 8_565 .
O2' Li1 O3' C5' -108(2) . .
O4' Li1 O3' C5' 73(2) 8_565 .
O4' Li1 O3' C5' 14(2) . .
O1' Li1 O4' C6' 134(2) . .
O1' Li1 O4' C6' -168(2) 8_565 .
O3 Li1 O4' C6' -34(3) 8_565 .
O3 Li1 O4' C6' 34(2) . .
O1 Li1 O4' C6' 150(3) . .
O1 Li1 O4' C6' -143(2) 8_565 .
O3' Li1 O4' C6' -46(2) 8_565 .
O3' Li1 O4' C6' 11(2) . .
O2' Li1 O4' C6' 74(38) 8_565 .
O2' Li1 O4' C6' 73(2) . .
O4' Li1 O4' C6' -107(2) 8_565 .
O1' Li1 O4' C7' 4.6(17) . .
O1' Li1 O4' C7' 63.0(19) 8_565 .
O3 Li1 O4' C7' -163.0(17) 8_565 .
O3 Li1 O4' C7' -94.8(18) . .
O1 Li1 O4' C7' 21.4(16) . .
O1 Li1 O4' C7' 87.9(17) 8_565 .
O3' Li1 O4' C7' -174.9(16) 8_565 .
O3' Li1 O4' C7' -117.9(18) . .
O2' Li1 O4' C7' -55(38) 8_565 .
O2' Li1 O4' C7' -56(2) . .
O4' Li1 O4' C7' 123.9(16) 8_565 .
C8' O1' C1' C2' -161(3) . .
Li1 O1' C1' C2' -35(3) . .
O1' C1' C2' O2' 55(4) . .
C4 O2' C2' C1' 73(4) . .
Li1 O2' C2' C1' -47(4) . .
C5' O3' C4' C4 83(3) . .
Li1 O3' C4' C4 -39(3) . .
O3 C4 C4' O3' 42.9(18) . .
O2' C4 C4' O3' 55(3) . .
C3 C4 C4' O3' 54(4) . .
C4' O3' C5' C6' -169(4) . .
Li1 O3' C5' C6' -44(5) . .
O3' C5' C6' O4' 57(5) . .
C7' O4' C6' C5' 89(4) . .
Li1 O4' C6' C5' -41(4) . .
C6' O4' C7' C8' -159(3) . .
Li1 O4' C7' C8' -30(3) . .
O4' C7' C8' O1' 54(4) . .
C1' O1' C8' C7' 84(4) . .
Li1 O1' C8' C7' -48(4) . .
C62 O61 C62 C63 17(10) 8_565 .
O61 C62 C63 C63 -11(7) . 8_565
