#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:08:07 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179678 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/00/7000001.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_7000001
loop_
_publ_author_name
'Scheibitz, Matthias'
'Heilmann, Julia B.'
'Winter, Rainer F.'
'Bolte, Michael'
'Bats, Jan W.'
'Wagner, Matthias'
_publ_section_title
;
 Electronic interactions in oligoferrocenes with cationic, neutral and
 anionic four-coordinate boron bridges.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              159
_journal_page_last               170
_journal_paper_doi               10.1039/b413581d
_journal_year                    2005
_chemical_formula_sum            'C39 H58 B Cl2 Fe2 Li O8'
_chemical_formula_weight         855.20
_chemical_name_common            Li(2)
_chemical_name_systematic
;
Li[2]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 122.115(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   33.7681(17)
_cell_length_b                   25.2931(11)
_cell_length_c                   22.5567(11)
_cell_measurement_reflns_used    57254
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.1
_cell_volume                     16317.7(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_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0826
_diffrn_reflns_av_sigmaI/netI    0.0745
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            110409
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  0.7949
_exptl_absorpt_correction_T_min  0.6743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS (Spek, 1990; Blessing, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7200
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.885
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     955
_refine_ls_number_reflns         18539
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.885
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0564
_reflns_number_gt                11675
_reflns_number_total             18539
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b413581d.txt
_cod_data_source_block           wa264_compund_Li[2]
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        16317.7(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7000001
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Fe1 Fe 0.752112(9) 0.516602(10) 0.111919(15) 0.01848(6) Uani 1 1 d . . .
Fe2 Fe 0.980488(9) 0.505377(11) 0.357924(15) 0.02270(6) Uani 1 1 d . . .
B1 B 0.86674(7) 0.49170(8) 0.22545(11) 0.0211(5) Uani 1 1 d . . .
C1' C 0.87446(7) 0.46391(7) 0.16692(11) 0.0257(5) Uani 1 1 d . . .
H1'A H 0.8795 0.4913 0.1409 0.039 Uiso 1 1 calc R . .
H1'B H 0.8467 0.4432 0.1345 0.039 Uiso 1 1 calc R . .
H1'C H 0.9018 0.4406 0.1903 0.039 Uiso 1 1 calc R . .
C1" C 0.85827(7) 0.44700(7) 0.27042(12) 0.0264(5) Uani 1 1 d . . .
H1"A H 0.8538 0.4646 0.3052 0.040 Uiso 1 1 calc R . .
H1"B H 0.8855 0.4236 0.2943 0.040 Uiso 1 1 calc R . .
H1"C H 0.8304 0.4262 0.2386 0.040 Uiso 1 1 calc R . .
C21 C 0.82249(6) 0.53273(7) 0.18695(10) 0.0187(4) Uani 1 1 d . . .
C22 C 0.79188(7) 0.54923(7) 0.20985(11) 0.0210(4) Uani 1 1 d . . .
H22 H 0.7936 0.5371 0.2510 0.025 Uiso 1 1 calc R . .
C23 C 0.75859(7) 0.58645(7) 0.16179(11) 0.0231(5) Uani 1 1 d . . .
H23 H 0.7349 0.6034 0.1656 0.028 Uiso 1 1 calc R . .
C24 C 0.76720(7) 0.59365(7) 0.10724(11) 0.0237(5) Uani 1 1 d . . .
H24 H 0.7503 0.6161 0.0677 0.028 Uiso 1 1 calc R . .
C25 C 0.80611(6) 0.56077(7) 0.12278(10) 0.0203(4) Uani 1 1 d . . .
H25 H 0.8192 0.5579 0.0946 0.024 Uiso 1 1 calc R . .
C31 C 0.74988(7) 0.43703(7) 0.09847(11) 0.0237(5) Uani 1 1 d . . .
H31 H 0.7755 0.4134 0.1227 0.028 Uiso 1 1 calc R . .
C32 C 0.71855(7) 0.45237(7) 0.12038(11) 0.0238(5) Uani 1 1 d . . .
H32 H 0.7198 0.4411 0.1615 0.029 Uiso 1 1 calc R . .
C33 C 0.68532(6) 0.48775(7) 0.06867(10) 0.0236(4) Uani 1 1 d . . .
H33 H 0.6602 0.5042 0.0692 0.028 Uiso 1 1 calc R . .
C34 C 0.69597(6) 0.49440(7) 0.01624(10) 0.0229(4) Uani 1 1 d . . .
H34 H 0.6793 0.5160 -0.0242 0.027 Uiso 1 1 calc R . .
C35 C 0.73598(7) 0.46308(7) 0.03475(11) 0.0235(4) Uani 1 1 d . . .
H35 H 0.7507 0.4602 0.0089 0.028 Uiso 1 1 calc R . .
C11 C 0.91239(6) 0.52780(7) 0.27928(10) 0.0204(4) Uani 1 1 d . . .
C12 C 0.92509(7) 0.54695(7) 0.34695(11) 0.0250(5) Uani 1 1 d . . .
H12 H 0.9086 0.5391 0.3693 0.030 Uiso 1 1 calc R . .
C13 C 0.96586(7) 0.57938(8) 0.37616(12) 0.0296(5) Uani 1 1 d . . .
H13 H 0.9810 0.5965 0.4204 0.035 Uiso 1 1 calc R . .
C14 C 0.97942(7) 0.58119(7) 0.32635(12) 0.0278(5) Uani 1 1 d . . .
H14 H 1.0054 0.6000 0.3312 0.033 Uiso 1 1 calc R . .
C15 C 0.94721(7) 0.54994(7) 0.26796(11) 0.0218(4) Uani 1 1 d . . .
H15 H 0.9484 0.5444 0.2273 0.026 Uiso 1 1 calc R . .
C1 C 0.98392(7) 0.42577(8) 0.34877(12) 0.0302(5) Uani 1 1 d . . .
H1 H 0.9606 0.4045 0.3120 0.036 Uiso 1 1 calc R . .
C2 C 0.98664(8) 0.43821(8) 0.41209(12) 0.0325(5) Uani 1 1 d . . .
H2 H 0.9656 0.4267 0.4252 0.039 Uiso 1 1 calc R . .
C3 C 1.02652(8) 0.47102(9) 0.45265(12) 0.0346(5) Uani 1 1 d . . .
H3 H 1.0368 0.4853 0.4975 0.042 Uiso 1 1 calc R . .
C4 C 1.04819(7) 0.47853(8) 0.41374(12) 0.0311(5) Uani 1 1 d . . .
H4 H 1.0755 0.4988 0.4282 0.037 Uiso 1 1 calc R . .
C5 C 1.02197(7) 0.45055(8) 0.34962(12) 0.0285(5) Uani 1 1 d . . .
H5 H 1.0287 0.4487 0.3137 0.034 Uiso 1 1 calc R . .
Fe1A Fe 0.492945(9) 0.492580(10) 0.867826(15) 0.01943(6) Uani 1 1 d . . .
Fe2A Fe 0.260865(9) 0.494568(10) 0.647922(14) 0.01889(6) Uani 1 1 d . . .
B1A B 0.37715(8) 0.52054(8) 0.76343(12) 0.0201(4) Uani 1 1 d . . .
C1'A C 0.37437(7) 0.55251(7) 0.82413(11) 0.0258(5) Uani 1 1 d . . .
H1'D H 0.4014 0.5761 0.8492 0.039 Uiso 1 1 calc R . .
H1'E H 0.3745 0.5272 0.8571 0.039 Uiso 1 1 calc R . .
H1'F H 0.3455 0.5734 0.8025 0.039 Uiso 1 1 calc R . .
C1"A C 0.38065(7) 0.56128(7) 0.70953(11) 0.0253(5) Uani 1 1 d . . .
H1"D H 0.3821 0.5409 0.6738 0.038 Uiso 1 1 calc R . .
H1"E H 0.4089 0.5830 0.7358 0.038 Uiso 1 1 calc R . .
H1"F H 0.3531 0.5843 0.6870 0.038 Uiso 1 1 calc R . .
C21A C 0.42141(6) 0.47968(7) 0.79783(10) 0.0183(4) Uani 1 1 d . . .
C22A C 0.43917(7) 0.44979(7) 0.86109(11) 0.0211(4) Uani 1 1 d . . .
H22A H 0.4280 0.4522 0.8918 0.025 Uiso 1 1 calc R . .
C23A C 0.47605(7) 0.41587(7) 0.87117(12) 0.0255(5) Uani 1 1 d . . .
H23A H 0.4936 0.3924 0.9093 0.031 Uiso 1 1 calc R . .
C24A C 0.48180(7) 0.42360(7) 0.81408(11) 0.0247(5) Uani 1 1 d . . .
H24A H 0.5038 0.4062 0.8067 0.030 Uiso 1 1 calc R . .
C25A C 0.44849(6) 0.46246(7) 0.76953(11) 0.0204(4) Uani 1 1 d . . .
H25A H 0.4448 0.4751 0.7272 0.024 Uiso 1 1 calc R . .
C31A C 0.49895(7) 0.57260(7) 0.88030(11) 0.0253(5) Uani 1 1 d . . .
H31A H 0.4745 0.5977 0.8565 0.030 Uiso 1 1 calc R . .
C32A C 0.51250(7) 0.54750(7) 0.94485(11) 0.0258(5) Uani 1 1 d . . .
H32A H 0.4984 0.5525 0.9713 0.031 Uiso 1 1 calc R . .
C33A C 0.55083(7) 0.51366(7) 0.96284(11) 0.0266(5) Uani 1 1 d . . .
H33A H 0.5671 0.4923 1.0037 0.032 Uiso 1 1 calc R . .
C34A C 0.56073(7) 0.51728(8) 0.90882(11) 0.0258(5) Uani 1 1 d . . .
H34A H 0.5847 0.4987 0.9074 0.031 Uiso 1 1 calc R . .
C35A C 0.52847(7) 0.55360(7) 0.85741(12) 0.0254(5) Uani 1 1 d . . .
H35A H 0.5269 0.5634 0.8155 0.031 Uiso 1 1 calc R . .
C11A C 0.33235(6) 0.48095(7) 0.72078(10) 0.0186(4) Uani 1 1 d . . .
C12A C 0.31651(6) 0.45654(7) 0.65434(10) 0.0188(4) Uani 1 1 d . . .
H12A H 0.3290 0.4634 0.6260 0.023 Uiso 1 1 calc R . .
C13A C 0.27948(7) 0.42052(7) 0.63698(11) 0.0210(4) Uani 1 1 d . . .
H13A H 0.2634 0.3995 0.5959 0.025 Uiso 1 1 calc R . .
C14A C 0.27095(7) 0.42171(7) 0.69211(11) 0.0213(4) Uani 1 1 d . . .
H14A H 0.2481 0.4017 0.6947 0.026 Uiso 1 1 calc R . .
C15A C 0.30314(7) 0.45854(7) 0.74300(11) 0.0199(4) Uani 1 1 d . . .
H15A H 0.3050 0.4670 0.7854 0.024 Uiso 1 1 calc R . .
C1A C 0.25399(7) 0.57451(7) 0.64194(12) 0.0274(5) Uani 1 1 d . . .
H1A H 0.2783 0.5993 0.6681 0.033 Uiso 1 1 calc R . .
C2A C 0.24077(7) 0.55331(7) 0.57541(12) 0.0269(5) Uani 1 1 d . . .
H2A H 0.2548 0.5614 0.5495 0.032 Uiso 1 1 calc R . .
C3A C 0.20296(7) 0.51789(8) 0.55469(11) 0.0270(5) Uani 1 1 d . . .
H3A H 0.1872 0.4982 0.5124 0.032 Uiso 1 1 calc R . .
C4A C 0.19283(7) 0.51708(8) 0.60825(11) 0.0266(5) Uani 1 1 d . . .
H4A H 0.1691 0.4967 0.6079 0.032 Uiso 1 1 calc R . .
C5A C 0.22427(7) 0.55189(7) 0.66238(12) 0.0258(5) Uani 1 1 d . . .
H5A H 0.2253 0.5589 0.7046 0.031 Uiso 1 1 calc R . .
Li1 Li 0.12695(13) 0.24814(14) 0.49232(19) 0.0305(9) Uani 1 1 d . . .
C51 C 0.02107(7) 0.29441(9) 0.40632(13) 0.0368(6) Uani 1 1 d . . .
H51A H 0.0269 0.3318 0.4002 0.044 Uiso 1 1 calc R . .
H51B H -0.0116 0.2911 0.3945 0.044 Uiso 1 1 calc R . .
C52 C 0.02895(7) 0.25926(8) 0.36012(12) 0.0328(5) Uani 1 1 d . . .
H52A H 0.0223 0.2222 0.3660 0.039 Uiso 1 1 calc R . .
H52B H 0.0071 0.2693 0.3106 0.039 Uiso 1 1 calc R . .
O52 O 0.07574(5) 0.26317(5) 0.37637(8) 0.0270(3) Uani 1 1 d . . .
C53 C 0.08316(7) 0.30745(8) 0.34450(11) 0.0273(5) Uani 1 1 d . . .
H53A H 0.0736 0.3405 0.3571 0.033 Uiso 1 1 calc R . .
H53B H 0.0646 0.3037 0.2929 0.033 Uiso 1 1 calc R . .
C54 C 0.13466(7) 0.30902(8) 0.37109(11) 0.0288(5) Uani 1 1 d . . .
H54A H 0.1432 0.2768 0.3555 0.035 Uiso 1 1 calc R . .
H54B H 0.1412 0.3400 0.3508 0.035 Uiso 1 1 calc R . .
O54 O 0.16254(5) 0.31218(5) 0.44521(8) 0.0276(3) Uani 1 1 d . . .
C55 C 0.16462(7) 0.36396(7) 0.47268(11) 0.0264(5) Uani 1 1 d . . .
H55A H 0.1345 0.3826 0.4430 0.032 Uiso 1 1 calc R . .
H55B H 0.1897 0.3850 0.4737 0.032 Uiso 1 1 calc R . .
C56 C 0.17448(7) 0.35711(7) 0.54497(11) 0.0261(5) Uani 1 1 d . . .
H56A H 0.2052 0.3396 0.5745 0.031 Uiso 1 1 calc R . .
H56B H 0.1761 0.3922 0.5655 0.031 Uiso 1 1 calc R . .
O56 O 0.13900(5) 0.32608(5) 0.54468(8) 0.0272(3) Uani 1 1 d . . .
C57 C 0.09974(8) 0.35624(8) 0.53230(14) 0.0375(6) Uani 1 1 d . . .
H57A H 0.0864 0.3762 0.4880 0.045 Uiso 1 1 calc R . .
H57B H 0.1091 0.3817 0.5709 0.045 Uiso 1 1 calc R . .
C58 C 0.06418(8) 0.31783(8) 0.52806(14) 0.0363(6) Uani 1 1 d . . .
H58A H 0.0767 0.3010 0.5743 0.044 Uiso 1 1 calc R . .
H58B H 0.0354 0.3373 0.5161 0.044 Uiso 1 1 calc R . .
O58 O 0.05289(5) 0.27790(5) 0.47670(8) 0.0301(3) Uani 1 1 d . . .
C61 C 0.20908(7) 0.19556(8) 0.48597(11) 0.0298(5) Uani 1 1 d . . .
H61A H 0.2161 0.2293 0.4711 0.036 Uiso 1 1 calc R . .
H61B H 0.2238 0.1666 0.4748 0.036 Uiso 1 1 calc R . .
C62 C 0.22950(7) 0.19687(8) 0.56332(11) 0.0288(5) Uani 1 1 d . . .
H62A H 0.2245 0.1626 0.5794 0.035 Uiso 1 1 calc R . .
H62B H 0.2635 0.2037 0.5884 0.035 Uiso 1 1 calc R . .
O62 O 0.20665(5) 0.23821(5) 0.57691(8) 0.0267(3) Uani 1 1 d . . .
C63 C 0.21209(7) 0.23469(8) 0.64389(11) 0.0286(5) Uani 1 1 d . . .
H63A H 0.2078 0.2701 0.6582 0.034 Uiso 1 1 calc R . .
H63B H 0.2442 0.2226 0.6788 0.034 Uiso 1 1 calc R . .
C64 C 0.17725(7) 0.19676(8) 0.64285(11) 0.0292(5) Uani 1 1 d . . .
H64A H 0.1831 0.1604 0.6332 0.035 Uiso 1 1 calc R . .
H64B H 0.1796 0.1970 0.6885 0.035 Uiso 1 1 calc R . .
O64 O 0.13233(5) 0.21428(5) 0.58881(8) 0.0292(3) Uani 1 1 d . . .
C65 C 0.09595(7) 0.17735(8) 0.57318(12) 0.0304(5) Uani 1 1 d . . .
H65A H 0.0657 0.1962 0.5521 0.036 Uiso 1 1 calc R . .
H65B H 0.1023 0.1603 0.6169 0.036 Uiso 1 1 calc R . .
C66 C 0.09298(7) 0.13593(8) 0.52332(12) 0.0308(5) Uani 1 1 d . . .
H66A H 0.1226 0.1157 0.5446 0.037 Uiso 1 1 calc R . .
H66B H 0.0671 0.1110 0.5112 0.037 Uiso 1 1 calc R . .
O66 O 0.08461(5) 0.16339(5) 0.46225(8) 0.0309(4) Uani 1 1 d . . .
C67 C 0.09515(7) 0.13347(8) 0.41905(12) 0.0315(5) Uani 1 1 d . . .
H67A H 0.0781 0.1485 0.3712 0.038 Uiso 1 1 calc R . .
H67B H 0.0844 0.0966 0.4162 0.038 Uiso 1 1 calc R . .
C68 C 0.14668(7) 0.13363(7) 0.44708(12) 0.0312(5) Uani 1 1 d . . .
H68A H 0.1643 0.1185 0.4948 0.037 Uiso 1 1 calc R . .
H68B H 0.1534 0.1124 0.4166 0.037 Uiso 1 1 calc R . .
O68 O 0.15982(5) 0.18777(5) 0.44823(8) 0.0281(3) Uani 1 1 d . . .
Li2 Li 0.87487(13) 0.25030(14) 0.4902(2) 0.0289(8) Uani 1 1 d . . .
C71 C 0.95886(8) 0.23967(8) 0.64686(12) 0.0328(5) Uani 1 1 d . . .
H71A H 0.9478 0.2697 0.6624 0.039 Uiso 1 1 calc R . .
H71B H 0.9922 0.2334 0.6831 0.039 Uiso 1 1 calc R . .
C72 C 0.93083(7) 0.19092(8) 0.63986(12) 0.0319(5) Uani 1 1 d . . .
H72A H 0.9433 0.1597 0.6285 0.038 Uiso 1 1 calc R . .
H72B H 0.9322 0.1840 0.6841 0.038 Uiso 1 1 calc R . .
O72 O 0.88389(5) 0.20127(5) 0.58463(8) 0.0296(3) Uani 1 1 d . . .
C73 C 0.85513(8) 0.15487(8) 0.55945(13) 0.0323(5) Uani 1 1 d . . .
H73A H 0.8220 0.1650 0.5387 0.039 Uiso 1 1 calc R . .
H73B H 0.8640 0.1306 0.5991 0.039 Uiso 1 1 calc R . .
C74 C 0.86060(8) 0.12700(7) 0.50534(12) 0.0298(5) Uani 1 1 d . . .
H74A H 0.8935 0.1158 0.5257 0.036 Uiso 1 1 calc R . .
H74B H 0.8404 0.0953 0.4878 0.036 Uiso 1 1 calc R . .
O74 O 0.84714(5) 0.16384(5) 0.44977(8) 0.0264(3) Uani 1 1 d . . .
C75 C 0.86119(7) 0.14837(8) 0.40290(12) 0.0295(5) Uani 1 1 d . . .
H75A H 0.8418 0.1671 0.3578 0.035 Uiso 1 1 calc R . .
H75B H 0.8561 0.1099 0.3938 0.035 Uiso 1 1 calc R . .
C76 C 0.91192(7) 0.16094(8) 0.43288(12) 0.0301(5) Uani 1 1 d . . .
H76A H 0.9319 0.1397 0.4756 0.036 Uiso 1 1 calc R . .
H76B H 0.9207 0.1529 0.3984 0.036 Uiso 1 1 calc R . .
O76 O 0.91771(5) 0.21612(5) 0.44930(8) 0.0270(3) Uani 1 1 d . . .
C77 C 0.96533(7) 0.23194(8) 0.49101(12) 0.0289(5) Uani 1 1 d . . .
H77A H 0.9681 0.2699 0.4829 0.035 Uiso 1 1 calc R . .
H77B H 0.9841 0.2115 0.4772 0.035 Uiso 1 1 calc R . .
C78 C 0.98404(7) 0.22300(9) 0.56745(12) 0.0328(5) Uani 1 1 d . . .
H78A H 0.9827 0.1850 0.5768 0.039 Uiso 1 1 calc R . .
H78B H 1.0169 0.2351 0.5964 0.039 Uiso 1 1 calc R . .
O78 O 0.95490(5) 0.25301(5) 0.58298(8) 0.0308(3) Uani 1 1 d . . .
C81 C 0.86538(9) 0.35039(9) 0.39706(13) 0.0414(6) Uani 1 1 d . . .
H81A H 0.8801 0.3754 0.3806 0.050 Uiso 1 1 calc R . .
H81B H 0.8410 0.3695 0.4002 0.050 Uiso 1 1 calc R . .
C82 C 0.84436(9) 0.30467(8) 0.34770(12) 0.0372(6) Uani 1 1 d . . .
H82A H 0.8206 0.3179 0.3006 0.045 Uiso 1 1 calc R . .
H82B H 0.8690 0.2865 0.3442 0.045 Uiso 1 1 calc R . .
O82 O 0.82282(5) 0.26737(5) 0.37083(8) 0.0298(3) Uani 1 1 d . . .
C83 C 0.77664(8) 0.28083(9) 0.34913(13) 0.0393(6) Uani 1 1 d . . .
H83A H 0.7554 0.2737 0.2985 0.047 Uiso 1 1 calc R . .
H83B H 0.7746 0.3189 0.3575 0.047 Uiso 1 1 calc R . .
C84 C 0.76305(8) 0.24818(9) 0.39029(13) 0.0376(5) Uani 1 1 d . . .
H84A H 0.7310 0.2580 0.3773 0.045 Uiso 1 1 calc R . .
H84B H 0.7627 0.2105 0.3783 0.045 Uiso 1 1 calc R . .
O84 O 0.79458(5) 0.25504(5) 0.46465(8) 0.0310(3) Uani 1 1 d . . .
C85 C 0.78741(8) 0.30222(8) 0.49156(13) 0.0360(6) Uani 1 1 d . . .
H85A H 0.7601 0.2985 0.4964 0.043 Uiso 1 1 calc R . .
H85B H 0.7818 0.3323 0.4600 0.043 Uiso 1 1 calc R . .
C86 C 0.83086(8) 0.31091(9) 0.56124(13) 0.0374(6) Uani 1 1 d . . .
H86A H 0.8273 0.3431 0.5829 0.045 Uiso 1 1 calc R . .
H86B H 0.8358 0.2806 0.5922 0.045 Uiso 1 1 calc R . .
O86 O 0.87106(5) 0.31674(5) 0.55513(8) 0.0335(4) Uani 1 1 d . . .
C87 C 0.87826(9) 0.36924(8) 0.54091(14) 0.0400(6) Uani 1 1 d . . .
H87A H 0.8900 0.3917 0.5830 0.048 Uiso 1 1 calc R . .
H87B H 0.8487 0.3845 0.5024 0.048 Uiso 1 1 calc R . .
C88 C 0.91337(8) 0.36593(8) 0.52049(14) 0.0378(6) Uani 1 1 d . . .
H88A H 0.9179 0.4015 0.5067 0.045 Uiso 1 1 calc R . .
H88B H 0.9437 0.3542 0.5613 0.045 Uiso 1 1 calc R . .
O88 O 0.89922(5) 0.32946(5) 0.46285(8) 0.0337(4) Uani 1 1 d . . .
C1L C 0.86875(8) 0.16693(9) 0.22988(14) 0.0397(6) Uani 1 1 d . . .
H1L1 H 0.8707 0.1352 0.2571 0.048 Uiso 1 1 calc R . .
H1L2 H 0.8655 0.1549 0.1857 0.048 Uiso 1 1 calc R . .
Cl11 Cl 0.81944(2) 0.20450(2) 0.21063(4) 0.04146(15) Uani 1 1 d . . .
Cl12 Cl 0.92023(2) 0.20440(2) 0.27818(4) 0.05143(19) Uani 1 1 d . . .
C2L C 0.37019(9) 0.16120(8) 0.25101(14) 0.0391(6) Uani 1 1 d . . .
H2L1 H 0.3488 0.1482 0.2027 0.047 Uiso 1 1 calc R . .
H2L2 H 0.3911 0.1318 0.2791 0.047 Uiso 1 1 calc R . .
Cl21 Cl 0.33797(3) 0.18075(4) 0.28615(6) 0.0904(3) Uani 1 1 d . . .
Cl22 Cl 0.40364(4) 0.21366(4) 0.24974(5) 0.1090(4) Uani 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
C31 Fe1 C24 158.99(9) . . ?
C31 Fe1 C35 40.72(8) . . ?
C24 Fe1 C35 123.61(9) . . ?
C31 Fe1 C25 121.38(8) . . ?
C24 Fe1 C25 41.20(7) . . ?
C35 Fe1 C25 106.41(8) . . ?
C31 Fe1 C23 157.51(9) . . ?
C24 Fe1 C23 40.76(8) . . ?
C35 Fe1 C23 161.23(8) . . ?
C25 Fe1 C23 68.46(8) . . ?
C31 Fe1 C32 41.32(8) . . ?
C24 Fe1 C32 158.90(9) . . ?
C35 Fe1 C32 69.06(9) . . ?
C25 Fe1 C32 158.07(8) . . ?
C23 Fe1 C32 122.51(9) . . ?
C31 Fe1 C22 120.70(8) . . ?
C24 Fe1 C22 68.37(8) . . ?
C35 Fe1 C22 155.75(8) . . ?
C25 Fe1 C22 67.58(8) . . ?
C23 Fe1 C22 40.72(7) . . ?
C32 Fe1 C22 107.26(8) . . ?
C31 Fe1 C34 68.40(8) . . ?
C24 Fe1 C34 108.94(8) . . ?
C35 Fe1 C34 40.73(7) . . ?
C25 Fe1 C34 122.89(8) . . ?
C23 Fe1 C34 125.73(8) . . ?
C32 Fe1 C34 68.50(8) . . ?
C22 Fe1 C34 162.10(8) . . ?
C31 Fe1 C33 68.49(8) . . ?
C24 Fe1 C33 123.90(8) . . ?
C35 Fe1 C33 68.37(8) . . ?
C25 Fe1 C33 159.44(8) . . ?
C23 Fe1 C33 109.71(8) . . ?
C32 Fe1 C33 40.62(8) . . ?
C22 Fe1 C33 125.33(8) . . ?
C34 Fe1 C33 40.34(8) . . ?
C31 Fe1 C21 104.44(7) . . ?
C24 Fe1 C21 69.36(7) . . ?
C35 Fe1 C21 119.48(8) . . ?
C25 Fe1 C21 40.49(7) . . ?
C23 Fe1 C21 69.14(7) . . ?
C32 Fe1 C21 121.66(8) . . ?
C22 Fe1 C21 40.62(8) . . ?
C34 Fe1 C21 156.62(8) . . ?
C33 Fe1 C21 159.66(8) . . ?
C13 Fe2 C1 164.85(10) . . ?
C13 Fe2 C2 127.20(10) . . ?
C1 Fe2 C2 40.73(9) . . ?
C13 Fe2 C14 40.86(9) . . ?
C1 Fe2 C14 152.50(10) . . ?
C2 Fe2 C14 166.08(10) . . ?
C13 Fe2 C12 41.00(8) . . ?
C1 Fe2 C12 126.53(8) . . ?
C2 Fe2 C12 107.26(9) . . ?
C14 Fe2 C12 68.20(9) . . ?
C13 Fe2 C5 153.25(9) . . ?
C1 Fe2 C5 40.72(9) . . ?
C2 Fe2 C5 68.52(9) . . ?
C14 Fe2 C5 119.37(9) . . ?
C12 Fe2 C5 164.49(8) . . ?
C13 Fe2 C3 108.09(9) . . ?
C1 Fe2 C3 68.51(9) . . ?
C2 Fe2 C3 40.78(9) . . ?
C14 Fe2 C3 128.70(9) . . ?
C12 Fe2 C3 118.85(9) . . ?
C5 Fe2 C3 68.41(9) . . ?
C13 Fe2 C4 119.45(9) . . ?
C1 Fe2 C4 68.26(9) . . ?
C2 Fe2 C4 68.35(9) . . ?
C14 Fe2 C4 109.42(9) . . ?
C12 Fe2 C4 153.41(9) . . ?
C5 Fe2 C4 40.49(9) . . ?
C3 Fe2 C4 40.58(9) . . ?
C13 Fe2 C15 68.34(8) . . ?
C1 Fe2 C15 118.26(8) . . ?
C2 Fe2 C15 151.28(8) . . ?
C14 Fe2 C15 40.60(8) . . ?
C12 Fe2 C15 67.26(9) . . ?
C5 Fe2 C15 108.80(9) . . ?
C3 Fe2 C15 167.05(9) . . ?
C4 Fe2 C15 129.26(9) . . ?
C13 Fe2 C11 69.38(8) . . ?
C1 Fe2 C11 106.10(8) . . ?
C2 Fe2 C11 116.62(8) . . ?
C14 Fe2 C11 69.10(8) . . ?
C12 Fe2 C11 40.40(8) . . ?
C5 Fe2 C11 126.85(8) . . ?
C3 Fe2 C11 151.25(9) . . ?
C4 Fe2 C11 165.68(9) . . ?
C15 Fe2 C11 40.58(8) . . ?
C1' B1 C21 109.65(16) . . ?
C1' B1 C11 110.27(16) . . ?
C21 B1 C11 105.84(14) . . ?
C1' B1 C1" 110.96(16) . . ?
C21 B1 C1" 110.75(16) . . ?
C11 B1 C1" 109.24(16) . . ?
B1 C1' H1'A 109.5 . . ?
B1 C1' H1'B 109.5 . . ?
H1'A C1' H1'B 109.5 . . ?
B1 C1' H1'C 109.5 . . ?
H1'A C1' H1'C 109.5 . . ?
H1'B C1' H1'C 109.5 . . ?
B1 C1" H1"A 109.5 . . ?
B1 C1" H1"B 109.5 . . ?
H1"A C1" H1"B 109.5 . . ?
B1 C1" H1"C 109.5 . . ?
H1"A C1" H1"C 109.5 . . ?
H1"B C1" H1"C 109.5 . . ?
C25 C21 C22 104.67(16) . . ?
C25 C21 B1 127.06(18) . . ?
C22 C21 B1 128.26(18) . . ?
C25 C21 Fe1 67.53(10) . . ?
C22 C21 Fe1 67.96(10) . . ?
B1 C21 Fe1 128.84(12) . . ?
C23 C22 C21 110.18(19) . . ?
C23 C22 Fe1 69.30(11) . . ?
C21 C22 Fe1 71.42(11) . . ?
C23 C22 H22 124.9 . . ?
C21 C22 H22 124.9 . . ?
Fe1 C22 H22 126.0 . . ?
C24 C23 C22 107.59(18) . . ?
C24 C23 Fe1 69.19(11) . . ?
C22 C23 Fe1 69.99(10) . . ?
C24 C23 H23 126.2 . . ?
C22 C23 H23 126.2 . . ?
Fe1 C23 H23 126.2 . . ?
C23 C24 C25 107.30(17) . . ?
C23 C24 Fe1 70.06(11) . . ?
C25 C24 Fe1 69.68(10) . . ?
C23 C24 H24 126.3 . . ?
C25 C24 H24 126.3 . . ?
Fe1 C24 H24 125.5 . . ?
C24 C25 C21 110.25(18) . . ?
C24 C25 Fe1 69.11(11) . . ?
C21 C25 Fe1 71.98(11) . . ?
C24 C25 H25 124.9 . . ?
C21 C25 H25 124.9 . . ?
Fe1 C25 H25 125.6 . . ?
C35 C31 C32 108.41(18) . . ?
C35 C31 Fe1 69.89(11) . . ?
C32 C31 Fe1 69.94(10) . . ?
C35 C31 H31 125.8 . . ?
C32 C31 H31 125.8 . . ?
Fe1 C31 H31 126.0 . . ?
C33 C32 C31 106.93(19) . . ?
C33 C32 Fe1 70.07(11) . . ?
C31 C32 Fe1 68.74(11) . . ?
C33 C32 H32 126.5 . . ?
C31 C32 H32 126.5 . . ?
Fe1 C32 H32 126.2 . . ?
C34 C33 C32 108.60(18) . . ?
C34 C33 Fe1 69.70(11) . . ?
C32 C33 Fe1 69.31(10) . . ?
C34 C33 H33 125.7 . . ?
C32 C33 H33 125.7 . . ?
Fe1 C33 H33 126.9 . . ?
C33 C34 C35 108.15(17) . . ?
C33 C34 Fe1 69.97(11) . . ?
C35 C34 Fe1 69.03(10) . . ?
C33 C34 H34 125.9 . . ?
C35 C34 H34 125.9 . . ?
Fe1 C34 H34 126.7 . . ?
C31 C35 C34 107.90(19) . . ?
C31 C35 Fe1 69.39(11) . . ?
C34 C35 Fe1 70.24(11) . . ?
C31 C35 H35 126.0 . . ?
C34 C35 H35 126.0 . . ?
Fe1 C35 H35 125.9 . . ?
C12 C11 C15 104.29(17) . . ?
C12 C11 B1 127.42(18) . . ?
C15 C11 B1 128.20(18) . . ?
C12 C11 Fe2 67.57(10) . . ?
C15 C11 Fe2 67.98(10) . . ?
B1 C11 Fe2 130.53(12) . . ?
C13 C12 C11 110.81(19) . . ?
C13 C12 Fe2 69.12(11) . . ?
C11 C12 Fe2 72.03(11) . . ?
C13 C12 H12 124.6 . . ?
C11 C12 H12 124.6 . . ?
Fe2 C12 H12 125.8 . . ?
C14 C13 C12 106.88(18) . . ?
C14 C13 Fe2 69.81(11) . . ?
C12 C13 Fe2 69.87(11) . . ?
C14 C13 H13 126.6 . . ?
C12 C13 H13 126.6 . . ?
Fe2 C13 H13 125.3 . . ?
C15 C14 C13 107.78(19) . . ?
C15 C14 Fe2 70.33(11) . . ?
C13 C14 Fe2 69.33(12) . . ?
C15 C14 H14 126.1 . . ?
C13 C14 H14 126.1 . . ?
Fe2 C14 H14 125.8 . . ?
C14 C15 C11 110.2(2) . . ?
C14 C15 Fe2 69.07(12) . . ?
C11 C15 Fe2 71.44(11) . . ?
C14 C15 H15 124.9 . . ?
C11 C15 H15 124.9 . . ?
Fe2 C15 H15 126.2 . . ?
C2 C1 C5 108.35(19) . . ?
C2 C1 Fe2 69.79(12) . . ?
C5 C1 Fe2 70.22(11) . . ?
C2 C1 H1 125.8 . . ?
C5 C1 H1 125.8 . . ?
Fe2 C1 H1 125.7 . . ?
C1 C2 C3 108.0(2) . . ?
C1 C2 Fe2 69.48(12) . . ?
C3 C2 Fe2 70.10(12) . . ?
C1 C2 H2 126.0 . . ?
C3 C2 H2 126.0 . . ?
Fe2 C2 H2 126.0 . . ?
C4 C3 C2 107.6(2) . . ?
C4 C3 Fe2 69.78(12) . . ?
C2 C3 Fe2 69.12(12) . . ?
C4 C3 H3 126.2 . . ?
C2 C3 H3 126.2 . . ?
Fe2 C3 H3 126.5 . . ?
C5 C4 C3 108.4(2) . . ?
C5 C4 Fe2 69.63(11) . . ?
C3 C4 Fe2 69.64(12) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
Fe2 C4 H4 126.5 . . ?
C4 C5 C1 107.7(2) . . ?
C4 C5 Fe2 69.88(12) . . ?
C1 C5 Fe2 69.05(12) . . ?
C4 C5 H5 126.2 . . ?
C1 C5 H5 126.2 . . ?
Fe2 C5 H5 126.5 . . ?
C23A Fe1A C31A 161.93(9) . . ?
C23A Fe1A C32A 125.98(9) . . ?
C31A Fe1A C32A 40.83(8) . . ?
C23A Fe1A C24A 40.59(9) . . ?
C31A Fe1A C24A 154.63(9) . . ?
C32A Fe1A C24A 163.96(8) . . ?
C23A Fe1A C35A 156.58(9) . . ?
C31A Fe1A C35A 40.95(9) . . ?
C32A Fe1A C35A 68.89(9) . . ?
C24A Fe1A C35A 120.74(9) . . ?
C23A Fe1A C22A 40.91(8) . . ?
C31A Fe1A C22A 123.63(8) . . ?
C32A Fe1A C22A 107.19(9) . . ?
C24A Fe1A C22A 68.18(8) . . ?
C35A Fe1A C22A 160.34(8) . . ?
C23A Fe1A C25A 68.14(8) . . ?
C31A Fe1A C25A 118.66(8) . . ?
C32A Fe1A C25A 153.17(8) . . ?
C24A Fe1A C25A 40.82(8) . . ?
C35A Fe1A C25A 107.05(9) . . ?
C22A Fe1A C25A 67.26(8) . . ?
C23A Fe1A C34A 122.65(8) . . ?
C31A Fe1A C34A 68.37(8) . . ?
C32A Fe1A C34A 68.39(8) . . ?
C24A Fe1A C34A 109.63(8) . . ?
C35A Fe1A C34A 40.68(8) . . ?
C22A Fe1A C34A 157.50(8) . . ?
C25A Fe1A C34A 126.74(9) . . ?
C23A Fe1A C33A 109.75(8) . . ?
C31A Fe1A C33A 68.27(8) . . ?
C32A Fe1A C33A 40.49(8) . . ?
C24A Fe1A C33A 127.75(8) . . ?
C35A Fe1A C33A 68.52(9) . . ?
C22A Fe1A C33A 121.81(9) . . ?
C25A Fe1A C33A 164.71(8) . . ?
C34A Fe1A C33A 40.57(8) . . ?
C23A Fe1A C21A 69.23(8) . . ?
C31A Fe1A C21A 104.43(8) . . ?
C32A Fe1A C21A 118.02(8) . . ?
C24A Fe1A C21A 69.17(8) . . ?
C35A Fe1A C21A 122.94(8) . . ?
C22A Fe1A C21A 40.51(7) . . ?
C25A Fe1A C21A 40.45(8) . . ?
C34A Fe1A C21A 161.53(8) . . ?
C33A Fe1A C21A 154.36(8) . . ?
C1A Fe2A C13A 160.24(9) . . ?
C1A Fe2A C14A 156.48(9) . . ?
C13A Fe2A C14A 40.81(8) . . ?
C1A Fe2A C2A 40.92(9) . . ?
C13A Fe2A C2A 124.50(9) . . ?
C14A Fe2A C2A 161.70(8) . . ?
C1A Fe2A C5A 41.06(9) . . ?
C13A Fe2A C5A 157.98(9) . . ?
C14A Fe2A C5A 121.52(9) . . ?
C2A Fe2A C5A 68.85(9) . . ?
C1A Fe2A C12A 122.73(8) . . ?
C13A Fe2A C12A 40.85(7) . . ?
C14A Fe2A C12A 68.38(8) . . ?
C2A Fe2A C12A 107.49(8) . . ?
C5A Fe2A C12A 159.06(8) . . ?
C1A Fe2A C15A 120.18(8) . . ?
C13A Fe2A C15A 68.25(8) . . ?
C14A Fe2A C15A 40.89(7) . . ?
C2A Fe2A C15A 155.66(8) . . ?
C5A Fe2A C15A 107.00(9) . . ?
C12A Fe2A C15A 67.35(8) . . ?
C1A Fe2A C4A 68.48(8) . . ?
C13A Fe2A C4A 123.32(8) . . ?
C14A Fe2A C4A 108.76(8) . . ?
C2A Fe2A C4A 68.31(9) . . ?
C5A Fe2A C4A 40.57(8) . . ?
C12A Fe2A C4A 159.00(8) . . ?
C15A Fe2A C4A 125.03(9) . . ?
C1A Fe2A C3A 68.49(8) . . ?
C13A Fe2A C3A 109.14(8) . . ?
C14A Fe2A C3A 125.55(8) . . ?
C2A Fe2A C3A 40.58(8) . . ?
C5A Fe2A C3A 68.40(9) . . ?
C12A Fe2A C3A 123.08(9) . . ?
C15A Fe2A C3A 162.12(8) . . ?
C4A Fe2A C3A 40.43(9) . . ?
C1A Fe2A C11A 104.95(8) . . ?
C13A Fe2A C11A 69.12(7) . . ?
C14A Fe2A C11A 69.24(7) . . ?
C2A Fe2A C11A 119.99(8) . . ?
C5A Fe2A C11A 122.15(8) . . ?
C12A Fe2A C11A 40.44(7) . . ?
C15A Fe2A C11A 40.48(7) . . ?
C4A Fe2A C11A 159.85(8) . . ?
C3A Fe2A C11A 156.74(9) . . ?
C11A B1A C21A 102.63(13) . . ?
C11A B1A C1'A 110.41(17) . . ?
C21A B1A C1'A 111.11(17) . . ?
C11A B1A C1"A 110.89(17) . . ?
C21A B1A C1"A 109.88(17) . . ?
C1'A B1A C1"A 111.58(16) . . ?
B1A C1'A H1'D 109.5 . . ?
B1A C1'A H1'E 109.5 . . ?
H1'D C1'A H1'E 109.5 . . ?
B1A C1'A H1'F 109.5 . . ?
H1'D C1'A H1'F 109.5 . . ?
H1'E C1'A H1'F 109.5 . . ?
B1A C1"A H1"D 109.5 . . ?
B1A C1"A H1"E 109.5 . . ?
H1"D C1"A H1"E 109.5 . . ?
B1A C1"A H1"F 109.5 . . ?
H1"D C1"A H1"F 109.5 . . ?
H1"E C1"A H1"F 109.5 . . ?
C25A C21A C22A 104.74(17) . . ?
C25A C21A B1A 128.30(18) . . ?
C22A C21A B1A 126.79(18) . . ?
C25A C21A Fe1A 68.25(10) . . ?
C22A C21A Fe1A 68.10(10) . . ?
B1A C21A Fe1A 131.07(12) . . ?
C23A C22A C21A 110.08(19) . . ?
C23A C22A Fe1A 69.02(11) . . ?
C21A C22A Fe1A 71.39(11) . . ?
C23A C22A H22A 125.0 . . ?
C21A C22A H22A 125.0 . . ?
Fe1A C22A H22A 126.2 . . ?
C24A C23A C22A 107.60(18) . . ?
C24A C23A Fe1A 69.97(11) . . ?
C22A C23A Fe1A 70.06(10) . . ?
C24A C23A H23A 126.2 . . ?
C22A C23A H23A 126.2 . . ?
Fe1A C23A H23A 125.3 . . ?
C23A C24A C25A 107.33(18) . . ?
C23A C24A Fe1A 69.43(11) . . ?
C25A C24A Fe1A 69.96(11) . . ?
C23A C24A H24A 126.3 . . ?
C25A C24A H24A 126.3 . . ?
Fe1A C24A H24A 125.8 . . ?
C24A C25A C21A 110.25(19) . . ?
C24A C25A Fe1A 69.21(11) . . ?
C21A C25A Fe1A 71.30(11) . . ?
C24A C25A H25A 124.9 . . ?
C21A C25A H25A 124.9 . . ?
Fe1A C25A H25A 126.2 . . ?
C32A C31A C35A 108.26(18) . . ?
C32A C31A Fe1A 69.67(11) . . ?
C35A C31A Fe1A 69.71(11) . . ?
C32A C31A H31A 125.9 . . ?
C35A C31A H31A 125.9 . . ?
Fe1A C31A H31A 126.3 . . ?
C33A C32A C31A 108.0(2) . . ?
C33A C32A Fe1A 70.49(11) . . ?
C31A C32A Fe1A 69.50(12) . . ?
C33A C32A H32A 126.0 . . ?
C31A C32A H32A 126.0 . . ?
Fe1A C32A H32A 125.6 . . ?
C32A C33A C34A 108.02(18) . . ?
C32A C33A Fe1A 69.02(11) . . ?
C34A C33A Fe1A 69.63(11) . . ?
C32A C33A H33A 126.0 . . ?
C34A C33A H33A 126.0 . . ?
Fe1A C33A H33A 126.9 . . ?
C35A C34A C33A 108.12(19) . . ?
C35A C34A Fe1A 69.12(11) . . ?
C33A C34A Fe1A 69.80(11) . . ?
C35A C34A H34A 125.9 . . ?
C33A C34A H34A 125.9 . . ?
Fe1A C34A H34A 126.7 . . ?
C34A C35A C31A 107.5(2) . . ?
C34A C35A Fe1A 70.20(11) . . ?
C31A C35A Fe1A 69.34(11) . . ?
C34A C35A H35A 126.2 . . ?
C31A C35A H35A 126.2 . . ?
Fe1A C35A H35A 125.8 . . ?
C12A C11A C15A 104.49(16) . . ?
C12A C11A B1A 126.35(17) . . ?
C15A C11A B1A 128.89(18) . . ?
C12A C11A Fe2A 67.61(10) . . ?
C15A C11A Fe2A 67.82(10) . . ?
B1A C11A Fe2A 132.70(12) . . ?
C13A C12A C11A 110.35(18) . . ?
C13A C12A Fe2A 69.03(11) . . ?
C11A C12A Fe2A 71.95(11) . . ?
C13A C12A H12A 124.8 . . ?
C11A C12A H12A 124.8 . . ?
Fe2A C12A H12A 125.8 . . ?
C14A C13A C12A 107.66(17) . . ?
C14A C13A Fe2A 69.74(10) . . ?
C12A C13A Fe2A 70.11(10) . . ?
C14A C13A H13A 126.2 . . ?
C12A C13A H13A 126.2 . . ?
Fe2A C13A H13A 125.6 . . ?
C13A C14A C15A 107.22(17) . . ?
C13A C14A Fe2A 69.45(11) . . ?
C15A C14A Fe2A 70.18(10) . . ?
C13A C14A H14A 126.4 . . ?
C15A C14A H14A 126.4 . . ?
Fe2A C14A H14A 125.6 . . ?
C14A C15A C11A 110.29(19) . . ?
C14A C15A Fe2A 68.93(11) . . ?
C11A C15A Fe2A 71.70(11) . . ?
C14A C15A H15A 124.9 . . ?
C11A C15A H15A 124.9 . . ?
Fe2A C15A H15A 126.1 . . ?
C2A C1A C5A 108.01(19) . . ?
C2A C1A Fe2A 69.87(11) . . ?
C5A C1A Fe2A 69.82(11) . . ?
C2A C1A H1A 126.0 . . ?
C5A C1A H1A 126.0 . . ?
Fe2A C1A H1A 125.9 . . ?
C3A C2A C1A 107.9(2) . . ?
C3A C2A Fe2A 70.25(11) . . ?
C1A C2A Fe2A 69.20(11) . . ?
C3A C2A H2A 126.0 . . ?
C1A C2A H2A 126.0 . . ?
Fe2A C2A H2A 126.1 . . ?
C4A C3A C2A 108.07(18) . . ?
C4A C3A Fe2A 69.74(11) . . ?
C2A C3A Fe2A 69.16(11) . . ?
C4A C3A H3A 126.0 . . ?
C2A C3A H3A 126.0 . . ?
Fe2A C3A H3A 126.7 . . ?
C5A C4A C3A 108.35(19) . . ?
C5A C4A Fe2A 69.23(11) . . ?
C3A C4A Fe2A 69.83(11) . . ?
C5A C4A H4A 125.8 . . ?
C3A C4A H4A 125.8 . . ?
Fe2A C4A H4A 126.7 . . ?
C4A C5A C1A 107.7(2) . . ?
C4A C5A Fe2A 70.20(11) . . ?
C1A C5A Fe2A 69.13(11) . . ?
C4A C5A H5A 126.2 . . ?
C1A C5A H5A 126.2 . . ?
Fe2A C5A H5A 126.1 . . ?
O56 Li1 O64 85.75(14) . . ?
O56 Li1 O52 106.00(15) . . ?
O64 Li1 O52 142.73(18) . . ?
O56 Li1 O62 81.70(12) . . ?
O64 Li1 O62 72.84(12) . . ?
O52 Li1 O62 142.9(2) . . ?
O56 Li1 O68 142.45(18) . . ?
O64 Li1 O68 109.99(15) . . ?
O52 Li1 O68 82.29(13) . . ?
O62 Li1 O68 71.59(12) . . ?
O56 Li1 O58 71.85(12) . . ?
O64 Li1 O58 78.91(13) . . ?
O52 Li1 O58 71.89(11) . . ?
O62 Li1 O58 142.43(18) . . ?
O68 Li1 O58 143.07(16) . . ?
O56 Li1 O66 146.5(2) . . ?
O64 Li1 O66 70.87(12) . . ?
O52 Li1 O66 81.58(12) . . ?
O62 Li1 O66 112.23(15) . . ?
O68 Li1 O66 70.12(11) . . ?
O58 Li1 O66 80.16(12) . . ?
O56 Li1 O54 70.46(11) . . ?
O64 Li1 O54 145.72(17) . . ?
O52 Li1 O54 69.79(12) . . ?
O62 Li1 O54 79.42(12) . . ?
O68 Li1 O54 78.90(13) . . ?
O58 Li1 O54 114.47(14) . . ?
O66 Li1 O54 140.19(17) . . ?
O58 C51 C52 107.06(17) . . ?
O58 C51 H51A 110.3 . . ?
C52 C51 H51A 110.3 . . ?
O58 C51 H51B 110.3 . . ?
C52 C51 H51B 110.3 . . ?
H51A C51 H51B 108.6 . . ?
O52 C52 C51 111.30(17) . . ?
O52 C52 H52A 109.4 . . ?
C51 C52 H52A 109.4 . . ?
O52 C52 H52B 109.4 . . ?
C51 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C52 O52 C53 113.21(15) . . ?
C52 O52 Li1 110.26(16) . . ?
C53 O52 Li1 118.82(15) . . ?
O52 C53 C54 107.18(16) . . ?
O52 C53 H53A 110.3 . . ?
C54 C53 H53A 110.3 . . ?
O52 C53 H53B 110.3 . . ?
C54 C53 H53B 110.3 . . ?
H53A C53 H53B 108.5 . . ?
O54 C54 C53 111.85(18) . . ?
O54 C54 H54A 109.2 . . ?
C53 C54 H54A 109.2 . . ?
O54 C54 H54B 109.2 . . ?
C53 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?
C54 O54 C55 114.19(15) . . ?
C54 O54 Li1 106.84(14) . . ?
C55 O54 Li1 108.92(15) . . ?
O54 C55 C56 107.32(15) . . ?
O54 C55 H55A 110.3 . . ?
C56 C55 H55A 110.3 . . ?
O54 C55 H55B 110.3 . . ?
C56 C55 H55B 110.3 . . ?
H55A C55 H55B 108.5 . . ?
O56 C56 C55 111.06(16) . . ?
O56 C56 H56A 109.4 . . ?
C55 C56 H56A 109.4 . . ?
O56 C56 H56B 109.4 . . ?
C55 C56 H56B 109.4 . . ?
H56A C56 H56B 108.0 . . ?
C57 O56 C56 113.44(14) . . ?
C57 O56 Li1 118.90(15) . . ?
C56 O56 Li1 113.95(16) . . ?
O56 C57 C58 107.14(16) . . ?
O56 C57 H57A 110.3 . . ?
C58 C57 H57A 110.3 . . ?
O56 C57 H57B 110.3 . . ?
C58 C57 H57B 110.3 . . ?
H57A C57 H57B 108.5 . . ?
O58 C58 C57 111.6(2) . . ?
O58 C58 H58A 109.3 . . ?
C57 C58 H58A 109.3 . . ?
O58 C58 H58B 109.3 . . ?
C57 C58 H58B 109.3 . . ?
H58A C58 H58B 108.0 . . ?
C51 O58 C58 114.47(17) . . ?
C51 O58 Li1 110.92(16) . . ?
C58 O58 Li1 106.78(15) . . ?
O68 C61 C62 111.59(18) . . ?
O68 C61 H61A 109.3 . . ?
C62 C61 H61A 109.3 . . ?
O68 C61 H61B 109.3 . . ?
C62 C61 H61B 109.3 . . ?
H61A C61 H61B 108.0 . . ?
O62 C62 C61 107.47(16) . . ?
O62 C62 H62A 110.2 . . ?
C61 C62 H62A 110.2 . . ?
O62 C62 H62B 110.2 . . ?
C61 C62 H62B 110.2 . . ?
H62A C62 H62B 108.5 . . ?
C63 O62 C62 113.75(15) . . ?
C63 O62 Li1 108.37(15) . . ?
C62 O62 Li1 114.97(15) . . ?
O62 C63 C64 111.31(17) . . ?
O62 C63 H63A 109.4 . . ?
C64 C63 H63A 109.4 . . ?
O62 C63 H63B 109.4 . . ?
C64 C63 H63B 109.4 . . ?
H63A C63 H63B 108.0 . . ?
O64 C64 C63 106.45(16) . . ?
O64 C64 H64A 110.4 . . ?
C63 C64 H64A 110.4 . . ?
O64 C64 H64B 110.4 . . ?
C63 C64 H64B 110.4 . . ?
H64A C64 H64B 108.6 . . ?
C64 O64 C65 113.16(14) . . ?
C64 O64 Li1 116.62(15) . . ?
C65 O64 Li1 113.09(15) . . ?
O64 C65 C66 110.31(18) . . ?
O64 C65 H65A 109.6 . . ?
C66 C65 H65A 109.6 . . ?
O64 C65 H65B 109.6 . . ?
C66 C65 H65B 109.6 . . ?
H65A C65 H65B 108.1 . . ?
O66 C66 C65 106.43(16) . . ?
O66 C66 H66A 110.4 . . ?
C65 C66 H66A 110.4 . . ?
O66 C66 H66B 110.4 . . ?
C65 C66 H66B 110.4 . . ?
H66A C66 H66B 108.6 . . ?
C67 O66 C66 114.12(16) . . ?
C67 O66 Li1 109.39(15) . . ?
C66 O66 Li1 111.65(15) . . ?
O66 C67 C68 111.49(17) . . ?
O66 C67 H67A 109.3 . . ?
C68 C67 H67A 109.3 . . ?
O66 C67 H67B 109.3 . . ?
C68 C67 H67B 109.3 . . ?
H67A C67 H67B 108.0 . . ?
O68 C68 C67 106.74(16) . . ?
O68 C68 H68A 110.4 . . ?
C67 C68 H68A 110.4 . . ?
O68 C68 H68B 110.4 . . ?
C67 C68 H68B 110.4 . . ?
H68A C68 H68B 108.6 . . ?
C61 O68 C68 113.25(15) . . ?
C61 O68 Li1 108.42(14) . . ?
C68 O68 Li1 114.14(15) . . ?
O76 Li2 O86 144.28(19) . . ?
O76 Li2 O72 111.52(15) . . ?
O86 Li2 O72 80.20(14) . . ?
O76 Li2 O82 81.58(14) . . ?
O86 Li2 O82 109.80(15) . . ?
O72 Li2 O82 142.98(18) . . ?
O76 Li2 O74 72.36(12) . . ?
O86 Li2 O74 141.7(2) . . ?
O72 Li2 O74 72.18(12) . . ?
O82 Li2 O74 79.98(13) . . ?
O76 Li2 O88 80.27(14) . . ?
O86 Li2 O88 71.92(12) . . ?
O72 Li2 O88 142.17(18) . . ?
O82 Li2 O88 72.38(12) . . ?
O74 Li2 O88 143.5(2) . . ?
O76 Li2 O78 72.32(12) . . ?
O86 Li2 O78 80.75(13) . . ?
O72 Li2 O78 71.19(12) . . ?
O82 Li2 O78 144.26(19) . . ?
O74 Li2 O78 113.41(15) . . ?
O88 Li2 O78 79.37(13) . . ?
O76 Li2 O84 142.09(18) . . ?
O86 Li2 O84 71.46(12) . . ?
O72 Li2 O84 80.37(13) . . ?
O82 Li2 O84 70.22(12) . . ?
O74 Li2 O84 78.06(12) . . ?
O88 Li2 O84 112.99(15) . . ?
O78 Li2 O84 143.09(19) . . ?
O78 C71 C72 111.92(18) . . ?
O78 C71 H71A 109.2 . . ?
C72 C71 H71A 109.2 . . ?
O78 C71 H71B 109.2 . . ?
C72 C71 H71B 109.2 . . ?
H71A C71 H71B 107.9 . . ?
O72 C72 C71 106.57(16) . . ?
O72 C72 H72A 110.4 . . ?
C71 C72 H72A 110.4 . . ?
O72 C72 H72B 110.4 . . ?
C71 C72 H72B 110.4 . . ?
H72A C72 H72B 108.6 . . ?
C72 O72 C73 113.58(15) . . ?
C72 O72 Li2 116.03(16) . . ?
C73 O72 Li2 109.88(15) . . ?
O72 C73 C74 110.82(17) . . ?
O72 C73 H73A 109.5 . . ?
C74 C73 H73A 109.5 . . ?
O72 C73 H73B 109.5 . . ?
C74 C73 H73B 109.5 . . ?
H73A C73 H73B 108.1 . . ?
O74 C74 C73 106.70(16) . . ?
O74 C74 H74A 110.4 . . ?
C73 C74 H74A 110.4 . . ?
O74 C74 H74B 110.4 . . ?
C73 C74 H74B 110.4 . . ?
H74A C74 H74B 108.6 . . ?
C75 O74 C74 113.31(16) . . ?
C75 O74 Li2 108.70(15) . . ?
C74 O74 Li2 112.92(15) . . ?
O74 C75 C76 110.94(17) . . ?
O74 C75 H75A 109.5 . . ?
C76 C75 H75A 109.5 . . ?
O74 C75 H75B 109.5 . . ?
C76 C75 H75B 109.5 . . ?
H75A C75 H75B 108.0 . . ?
O76 C76 C75 106.79(16) . . ?
O76 C76 H76A 110.4 . . ?
C75 C76 H76A 110.4 . . ?
O76 C76 H76B 110.4 . . ?
C75 C76 H76B 110.4 . . ?
H76A C76 H76B 108.6 . . ?
C77 O76 C76 113.36(15) . . ?
C77 O76 Li2 111.49(15) . . ?
C76 O76 Li2 116.74(15) . . ?
O76 C77 C78 110.72(17) . . ?
O76 C77 H77A 109.5 . . ?
C78 C77 H77A 109.5 . . ?
O76 C77 H77B 109.5 . . ?
C78 C77 H77B 109.5 . . ?
H77A C77 H77B 108.1 . . ?
O78 C78 C77 106.09(16) . . ?
O78 C78 H78A 110.5 . . ?
C77 C78 H78A 110.5 . . ?
O78 C78 H78B 110.5 . . ?
C77 C78 H78B 110.5 . . ?
H78A C78 H78B 108.7 . . ?
C71 O78 C78 114.78(16) . . ?
C71 O78 Li2 109.68(16) . . ?
C78 O78 Li2 112.17(15) . . ?
O88 C81 C82 106.96(18) . . ?
O88 C81 H81A 110.3 . . ?
C82 C81 H81A 110.3 . . ?
O88 C81 H81B 110.3 . . ?
C82 C81 H81B 110.3 . . ?
H81A C81 H81B 108.6 . . ?
O82 C82 C81 111.5(2) . . ?
O82 C82 H82A 109.3 . . ?
C81 C82 H82A 109.3 . . ?
O82 C82 H82B 109.3 . . ?
C81 C82 H82B 109.3 . . ?
H82A C82 H82B 108.0 . . ?
C83 O82 C82 113.18(17) . . ?
C83 O82 Li2 117.40(17) . . ?
C82 O82 Li2 108.70(16) . . ?
O82 C83 C84 107.57(18) . . ?
O82 C83 H83A 110.2 . . ?
C84 C83 H83A 110.2 . . ?
O82 C83 H83B 110.2 . . ?
C84 C83 H83B 110.2 . . ?
H83A C83 H83B 108.5 . . ?
O84 C84 C83 112.19(18) . . ?
O84 C84 H84A 109.2 . . ?
C83 C84 H84A 109.2 . . ?
O84 C84 H84B 109.2 . . ?
C83 C84 H84B 109.2 . . ?
H84A C84 H84B 107.9 . . ?
C85 O84 C84 114.29(16) . . ?
C85 O84 Li2 111.06(15) . . ?
C84 O84 Li2 107.88(16) . . ?
O84 C85 C86 106.23(17) . . ?
O84 C85 H85A 110.5 . . ?
C86 C85 H85A 110.5 . . ?
O84 C85 H85B 110.5 . . ?
C86 C85 H85B 110.5 . . ?
H85A C85 H85B 108.7 . . ?
O86 C86 C85 111.3(2) . . ?
O86 C86 H86A 109.4 . . ?
C85 C86 H86A 109.4 . . ?
O86 C86 H86B 109.4 . . ?
C85 C86 H86B 109.4 . . ?
H86A C86 H86B 108.0 . . ?
C87 O86 C86 113.63(17) . . ?
C87 O86 Li2 118.07(17) . . ?
C86 O86 Li2 111.33(16) . . ?
O86 C87 C88 106.19(18) . . ?
O86 C87 H87A 110.5 . . ?
C88 C87 H87A 110.5 . . ?
O86 C87 H87B 110.5 . . ?
C88 C87 H87B 110.5 . . ?
H87A C87 H87B 108.7 . . ?
O88 C88 C87 112.13(18) . . ?
O88 C88 H88A 109.2 . . ?
C87 C88 H88A 109.2 . . ?
O88 C88 H88B 109.2 . . ?
C87 C88 H88B 109.2 . . ?
H88A C88 H88B 107.9 . . ?
C81 O88 C88 113.64(17) . . ?
C81 O88 Li2 113.10(16) . . ?
C88 O88 Li2 107.37(17) . . ?
Cl12 C1L Cl11 110.85(12) . . ?
Cl12 C1L H1L1 109.5 . . ?
Cl11 C1L H1L1 109.5 . . ?
Cl12 C1L H1L2 109.5 . . ?
Cl11 C1L H1L2 109.5 . . ?
H1L1 C1L H1L2 108.1 . . ?
Cl21 C2L Cl22 111.10(13) . . ?
Cl21 C2L H2L1 109.4 . . ?
Cl22 C2L H2L1 109.4 . . ?
Cl21 C2L H2L2 109.4 . . ?
Cl22 C2L H2L2 109.4 . . ?
H2L1 C2L H2L2 108.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C31 2.0309(18) . ?
Fe1 C24 2.0313(18) . ?
Fe1 C35 2.037(2) . ?
Fe1 C25 2.0389(19) . ?
Fe1 C23 2.0427(19) . ?
Fe1 C32 2.0469(19) . ?
Fe1 C22 2.052(2) . ?
Fe1 C34 2.0535(18) . ?
Fe1 C33 2.0571(18) . ?
Fe1 C21 2.0982(18) . ?
Fe2 C13 2.033(2) . ?
Fe2 C1 2.034(2) . ?
Fe2 C2 2.038(2) . ?
Fe2 C14 2.039(2) . ?
Fe2 C12 2.0429(19) . ?
Fe2 C5 2.049(2) . ?
Fe2 C3 2.051(2) . ?
Fe2 C4 2.052(2) . ?
Fe2 C15 2.056(2) . ?
Fe2 C11 2.1023(18) . ?
B1 C1' 1.634(3) . ?
B1 C21 1.638(3) . ?
B1 C11 1.641(3) . ?
B1 C1" 1.642(3) . ?
C1' H1'A 0.9800 . ?
C1' H1'B 0.9800 . ?
C1' H1'C 0.9800 . ?
C1" H1"A 0.9800 . ?
C1" H1"B 0.9800 . ?
C1" H1"C 0.9800 . ?
C21 C25 1.433(3) . ?
C21 C22 1.441(3) . ?
C22 C23 1.424(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.419(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.432(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C31 C35 1.416(3) . ?
C31 C32 1.439(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.424(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.417(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.424(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C11 C12 1.432(3) . ?
C11 C15 1.443(3) . ?
C12 C13 1.428(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.422(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.421(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C1 C2 1.417(3) . ?
C1 C5 1.421(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.424(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.423(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.419(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
Fe1A C23A 2.0351(18) . ?
Fe1A C31A 2.0385(19) . ?
Fe1A C32A 2.041(2) . ?
Fe1A C24A 2.042(2) . ?
Fe1A C35A 2.043(2) . ?
Fe1A C22A 2.0489(19) . ?
Fe1A C25A 2.0521(19) . ?
Fe1A C34A 2.0578(19) . ?
Fe1A C33A 2.0601(19) . ?
Fe1A C21A 2.0928(18) . ?
Fe2A C1A 2.0315(19) . ?
Fe2A C13A 2.0321(18) . ?
Fe2A C14A 2.0359(18) . ?
Fe2A C2A 2.040(2) . ?
Fe2A C5A 2.041(2) . ?
Fe2A C12A 2.0464(19) . ?
Fe2A C15A 2.0524(19) . ?
Fe2A C4A 2.0535(19) . ?
Fe2A C3A 2.0547(19) . ?
Fe2A C11A 2.1043(18) . ?
B1A C11A 1.634(3) . ?
B1A C21A 1.634(3) . ?
B1A C1'A 1.635(3) . ?
B1A C1"A 1.645(3) . ?
C1'A H1'D 0.9800 . ?
C1'A H1'E 0.9800 . ?
C1'A H1'F 0.9800 . ?
C1"A H1"D 0.9800 . ?
C1"A H1"E 0.9800 . ?
C1"A H1"F 0.9800 . ?
C21A C25A 1.433(3) . ?
C21A C22A 1.434(3) . ?
C22A C23A 1.427(3) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.414(3) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.428(3) . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9500 . ?
C31A C32A 1.423(3) . ?
C31A C35A 1.428(3) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.419(3) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.428(3) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.426(3) . ?
C34A H34A 0.9500 . ?
C35A H35A 0.9500 . ?
C11A C12A 1.436(3) . ?
C11A C15A 1.439(3) . ?
C12A C13A 1.424(3) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.418(3) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.428(3) . ?
C14A H14A 0.9500 . ?
C15A H15A 0.9500 . ?
C1A C2A 1.423(3) . ?
C1A C5A 1.428(3) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.420(3) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.420(3) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.420(3) . ?
C4A H4A 0.9500 . ?
C5A H5A 0.9500 . ?
Li1 O56 2.222(4) . ?
Li1 O64 2.255(4) . ?
Li1 O52 2.273(4) . ?
Li1 O62 2.342(4) . ?
Li1 O68 2.393(4) . ?
Li1 O58 2.451(4) . ?
Li1 O66 2.463(4) . ?
Li1 O54 2.560(4) . ?
C51 O58 1.427(3) . ?
C51 C52 1.497(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 O52 1.423(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
O52 C53 1.423(2) . ?
C53 C54 1.509(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 O54 1.419(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
O54 C55 1.435(2) . ?
C55 C56 1.491(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 O56 1.429(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
O56 C57 1.423(2) . ?
C57 C58 1.508(3) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 O58 1.428(3) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C61 O68 1.423(2) . ?
C61 C62 1.497(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 O62 1.426(2) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
O62 C63 1.425(3) . ?
C63 C64 1.509(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 O64 1.420(2) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
O64 C65 1.430(2) . ?
C65 C66 1.501(3) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 O66 1.430(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
O66 C67 1.421(3) . ?
C67 C68 1.502(3) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 O68 1.435(2) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
Li2 O76 2.260(4) . ?
Li2 O86 2.278(4) . ?
Li2 O72 2.341(4) . ?
Li2 O82 2.343(4) . ?
Li2 O74 2.363(4) . ?
Li2 O88 2.367(4) . ?
Li2 O78 2.382(4) . ?
Li2 O84 2.457(4) . ?
C71 O78 1.415(3) . ?
C71 C72 1.511(3) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 O72 1.426(2) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
O72 C73 1.434(2) . ?
C73 C74 1.504(3) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 O74 1.428(2) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
O74 C75 1.425(3) . ?
C75 C76 1.504(3) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 O76 1.431(2) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
O76 C77 1.422(2) . ?
C77 C78 1.505(3) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 O78 1.426(3) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C81 O88 1.409(3) . ?
C81 C82 1.497(3) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 O82 1.447(3) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
O82 C83 1.406(3) . ?
C83 C84 1.486(3) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 O84 1.442(3) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
O84 C85 1.417(2) . ?
C85 C86 1.490(3) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 O86 1.443(3) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
O86 C87 1.417(3) . ?
C87 C88 1.485(4) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 O88 1.452(3) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C1L Cl12 1.759(2) . ?
C1L Cl11 1.759(2) . ?
C1L H1L1 0.9900 . ?
C1L H1L2 0.9900 . ?
C2L Cl21 1.724(3) . ?
C2L Cl22 1.753(2) . ?
C2L H2L1 0.9900 . ?
C2L H2L2 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1' B1 C21 C25 -27.9(2) . . . . ?
C11 B1 C21 C25 91.0(2) . . . . ?
C1" B1 C21 C25 -150.68(18) . . . . ?
C1' B1 C21 C22 152.95(17) . . . . ?
C11 B1 C21 C22 -88.1(2) . . . . ?
C1" B1 C21 C22 30.2(3) . . . . ?
C1' B1 C21 Fe1 61.7(2) . . . . ?
C11 B1 C21 Fe1 -179.35(14) . . . . ?
C1" B1 C21 Fe1 -61.1(2) . . . . ?
C31 Fe1 C21 C25 121.77(12) . . . . ?
C24 Fe1 C21 C25 -37.15(12) . . . . ?
C35 Fe1 C21 C25 80.66(13) . . . . ?
C23 Fe1 C21 C25 -80.87(12) . . . . ?
C32 Fe1 C21 C25 162.97(12) . . . . ?
C22 Fe1 C21 C25 -117.59(15) . . . . ?
C34 Fe1 C21 C25 53.0(2) . . . . ?
C33 Fe1 C21 C25 -171.47(19) . . . . ?
C31 Fe1 C21 C22 -120.63(12) . . . . ?
C24 Fe1 C21 C22 80.44(12) . . . . ?
C35 Fe1 C21 C22 -161.74(11) . . . . ?
C25 Fe1 C21 C22 117.59(15) . . . . ?
C23 Fe1 C21 C22 36.72(11) . . . . ?
C32 Fe1 C21 C22 -79.43(13) . . . . ?
C34 Fe1 C21 C22 170.62(17) . . . . ?
C33 Fe1 C21 C22 -53.9(2) . . . . ?
C31 Fe1 C21 B1 1.49(19) . . . . ?
C24 Fe1 C21 B1 -157.4(2) . . . . ?
C35 Fe1 C21 B1 -39.6(2) . . . . ?
C25 Fe1 C21 B1 -120.3(2) . . . . ?
C23 Fe1 C21 B1 158.84(19) . . . . ?
C32 Fe1 C21 B1 42.7(2) . . . . ?
C22 Fe1 C21 B1 122.1(2) . . . . ?
C34 Fe1 C21 B1 -67.3(3) . . . . ?
C33 Fe1 C21 B1 68.2(3) . . . . ?
C25 C21 C22 C23 -0.77(19) . . . . ?
B1 C21 C22 C23 178.54(16) . . . . ?
Fe1 C21 C22 C23 -58.61(13) . . . . ?
C25 C21 C22 Fe1 57.84(11) . . . . ?
B1 C21 C22 Fe1 -122.85(18) . . . . ?
C31 Fe1 C22 C23 -163.22(12) . . . . ?
C24 Fe1 C22 C23 37.96(12) . . . . ?
C35 Fe1 C22 C23 162.68(19) . . . . ?
C25 Fe1 C22 C23 82.57(13) . . . . ?
C32 Fe1 C22 C23 -120.12(12) . . . . ?
C34 Fe1 C22 C23 -46.8(3) . . . . ?
C33 Fe1 C22 C23 -79.06(14) . . . . ?
C21 Fe1 C22 C23 121.07(16) . . . . ?
C31 Fe1 C22 C21 75.72(13) . . . . ?
C24 Fe1 C22 C21 -83.11(12) . . . . ?
C35 Fe1 C22 C21 41.6(2) . . . . ?
C25 Fe1 C22 C21 -38.50(10) . . . . ?
C23 Fe1 C22 C21 -121.07(16) . . . . ?
C32 Fe1 C22 C21 118.81(11) . . . . ?
C34 Fe1 C22 C21 -167.9(2) . . . . ?
C33 Fe1 C22 C21 159.87(10) . . . . ?
C21 C22 C23 C24 0.7(2) . . . . ?
Fe1 C22 C23 C24 -59.19(12) . . . . ?
C21 C22 C23 Fe1 59.88(13) . . . . ?
C31 Fe1 C23 C24 159.33(19) . . . . ?
C35 Fe1 C23 C24 -38.8(3) . . . . ?
C25 Fe1 C23 C24 38.64(11) . . . . ?
C32 Fe1 C23 C24 -162.75(11) . . . . ?
C22 Fe1 C23 C24 118.85(16) . . . . ?
C34 Fe1 C23 C24 -77.16(14) . . . . ?
C33 Fe1 C23 C24 -119.46(12) . . . . ?
C21 Fe1 C23 C24 82.21(12) . . . . ?
C31 Fe1 C23 C22 40.5(3) . . . . ?
C24 Fe1 C23 C22 -118.85(16) . . . . ?
C35 Fe1 C23 C22 -157.7(2) . . . . ?
C25 Fe1 C23 C22 -80.21(12) . . . . ?
C32 Fe1 C23 C22 78.39(14) . . . . ?
C34 Fe1 C23 C22 163.98(12) . . . . ?
C33 Fe1 C23 C22 121.69(12) . . . . ?
C21 Fe1 C23 C22 -36.64(12) . . . . ?
C22 C23 C24 C25 -0.3(2) . . . . ?
Fe1 C23 C24 C25 -60.01(12) . . . . ?
C22 C23 C24 Fe1 59.69(12) . . . . ?
C31 Fe1 C24 C23 -157.9(2) . . . . ?
C35 Fe1 C24 C23 165.99(11) . . . . ?
C25 Fe1 C24 C23 -118.15(16) . . . . ?
C32 Fe1 C24 C23 44.0(3) . . . . ?
C22 Fe1 C24 C23 -37.92(11) . . . . ?
C34 Fe1 C24 C23 123.20(12) . . . . ?
C33 Fe1 C24 C23 80.96(14) . . . . ?
C21 Fe1 C24 C23 -81.61(12) . . . . ?
C31 Fe1 C24 C25 -39.7(3) . . . . ?
C35 Fe1 C24 C25 -75.86(14) . . . . ?
C23 Fe1 C24 C25 118.15(16) . . . . ?
C32 Fe1 C24 C25 162.1(2) . . . . ?
C22 Fe1 C24 C25 80.22(12) . . . . ?
C34 Fe1 C24 C25 -118.66(12) . . . . ?
C33 Fe1 C24 C25 -160.90(12) . . . . ?
C21 Fe1 C24 C25 36.54(12) . . . . ?
C23 C24 C25 C21 -0.2(2) . . . . ?
Fe1 C24 C25 C21 -60.41(13) . . . . ?
C23 C24 C25 Fe1 60.24(12) . . . . ?
C22 C21 C25 C24 0.57(19) . . . . ?
B1 C21 C25 C24 -178.75(16) . . . . ?
Fe1 C21 C25 C24 58.69(12) . . . . ?
C22 C21 C25 Fe1 -58.12(12) . . . . ?
B1 C21 C25 Fe1 122.56(17) . . . . ?
C31 Fe1 C25 C24 164.43(12) . . . . ?
C35 Fe1 C25 C24 122.66(12) . . . . ?
C23 Fe1 C25 C24 -38.23(12) . . . . ?
C32 Fe1 C25 C24 -162.8(2) . . . . ?
C22 Fe1 C25 C24 -82.29(13) . . . . ?
C34 Fe1 C25 C24 81.27(14) . . . . ?
C33 Fe1 C25 C24 50.6(3) . . . . ?
C21 Fe1 C25 C24 -120.91(17) . . . . ?
C31 Fe1 C25 C21 -74.66(14) . . . . ?
C24 Fe1 C25 C21 120.91(17) . . . . ?
C35 Fe1 C25 C21 -116.43(12) . . . . ?
C23 Fe1 C25 C21 82.68(12) . . . . ?
C32 Fe1 C25 C21 -41.9(3) . . . . ?
C22 Fe1 C25 C21 38.62(11) . . . . ?
C34 Fe1 C25 C21 -157.82(11) . . . . ?
C33 Fe1 C25 C21 171.6(2) . . . . ?
C24 Fe1 C31 C35 -48.8(3) . . . . ?
C25 Fe1 C31 C35 -78.38(14) . . . . ?
C23 Fe1 C31 C35 171.17(19) . . . . ?
C32 Fe1 C31 C35 119.46(17) . . . . ?
C22 Fe1 C31 C35 -159.33(11) . . . . ?
C34 Fe1 C31 C35 37.89(11) . . . . ?
C33 Fe1 C31 C35 81.41(12) . . . . ?
C21 Fe1 C31 C35 -118.67(12) . . . . ?
C24 Fe1 C31 C32 -168.3(2) . . . . ?
C35 Fe1 C31 C32 -119.46(17) . . . . ?
C25 Fe1 C31 C32 162.16(12) . . . . ?
C23 Fe1 C31 C32 51.7(3) . . . . ?
C22 Fe1 C31 C32 81.21(14) . . . . ?
C34 Fe1 C31 C32 -81.57(13) . . . . ?
C33 Fe1 C31 C32 -38.05(12) . . . . ?
C21 Fe1 C31 C32 121.87(13) . . . . ?
C35 C31 C32 C33 0.4(2) . . . . ?
Fe1 C31 C32 C33 59.95(12) . . . . ?
C35 C31 C32 Fe1 -59.51(13) . . . . ?
C31 Fe1 C32 C33 -118.26(18) . . . . ?
C24 Fe1 C32 C33 50.1(3) . . . . ?
C35 Fe1 C32 C33 -80.80(13) . . . . ?
C25 Fe1 C32 C33 -162.7(2) . . . . ?
C23 Fe1 C32 C33 82.60(14) . . . . ?
C22 Fe1 C32 C33 124.60(12) . . . . ?
C34 Fe1 C32 C33 -36.95(12) . . . . ?
C21 Fe1 C32 C33 166.68(11) . . . . ?
C24 Fe1 C32 C31 168.3(2) . . . . ?
C35 Fe1 C32 C31 37.46(12) . . . . ?
C25 Fe1 C32 C31 -44.5(3) . . . . ?
C23 Fe1 C32 C31 -159.14(12) . . . . ?
C22 Fe1 C32 C31 -117.14(12) . . . . ?
C34 Fe1 C32 C31 81.30(13) . . . . ?
C33 Fe1 C32 C31 118.26(18) . . . . ?
C21 Fe1 C32 C31 -75.06(14) . . . . ?
C31 C32 C33 C34 -0.3(2) . . . . ?
Fe1 C32 C33 C34 58.77(13) . . . . ?
C31 C32 C33 Fe1 -59.11(12) . . . . ?
C31 Fe1 C33 C34 -81.53(12) . . . . ?
C24 Fe1 C33 C34 79.22(14) . . . . ?
C35 Fe1 C33 C34 -37.59(11) . . . . ?
C25 Fe1 C33 C34 41.4(3) . . . . ?
C23 Fe1 C33 C34 122.44(12) . . . . ?
C32 Fe1 C33 C34 -120.22(17) . . . . ?
C22 Fe1 C33 C34 165.31(11) . . . . ?
C21 Fe1 C33 C34 -154.55(19) . . . . ?
C31 Fe1 C33 C32 38.69(13) . . . . ?
C24 Fe1 C33 C32 -160.57(13) . . . . ?
C35 Fe1 C33 C32 82.63(13) . . . . ?
C25 Fe1 C33 C32 161.6(2) . . . . ?
C23 Fe1 C33 C32 -117.34(13) . . . . ?
C22 Fe1 C33 C32 -74.47(14) . . . . ?
C34 Fe1 C33 C32 120.22(17) . . . . ?
C21 Fe1 C33 C32 -34.3(3) . . . . ?
C32 C33 C34 C35 0.1(2) . . . . ?
Fe1 C33 C34 C35 58.64(12) . . . . ?
C32 C33 C34 Fe1 -58.53(12) . . . . ?
C31 Fe1 C34 C33 81.78(12) . . . . ?
C24 Fe1 C34 C33 -120.45(12) . . . . ?
C35 Fe1 C34 C33 119.66(16) . . . . ?
C25 Fe1 C34 C33 -163.95(11) . . . . ?
C23 Fe1 C34 C33 -78.15(14) . . . . ?
C32 Fe1 C34 C33 37.20(11) . . . . ?
C22 Fe1 C34 C33 -42.3(3) . . . . ?
C21 Fe1 C34 C33 157.89(16) . . . . ?
C31 Fe1 C34 C35 -37.88(12) . . . . ?
C24 Fe1 C34 C35 119.89(12) . . . . ?
C25 Fe1 C34 C35 76.39(13) . . . . ?
C23 Fe1 C34 C35 162.18(12) . . . . ?
C32 Fe1 C34 C35 -82.46(13) . . . . ?
C22 Fe1 C34 C35 -162.0(2) . . . . ?
C33 Fe1 C34 C35 -119.66(16) . . . . ?
C21 Fe1 C34 C35 38.2(2) . . . . ?
C32 C31 C35 C34 -0.4(2) . . . . ?
Fe1 C31 C35 C34 -59.93(12) . . . . ?
C32 C31 C35 Fe1 59.54(13) . . . . ?
C33 C34 C35 C31 0.2(2) . . . . ?
Fe1 C34 C35 C31 59.39(13) . . . . ?
C33 C34 C35 Fe1 -59.22(12) . . . . ?
C24 Fe1 C35 C31 161.09(12) . . . . ?
C25 Fe1 C35 C31 119.34(12) . . . . ?
C23 Fe1 C35 C31 -169.5(2) . . . . ?
C32 Fe1 C35 C31 -37.99(12) . . . . ?
C22 Fe1 C35 C31 47.7(2) . . . . ?
C34 Fe1 C35 C31 -118.95(17) . . . . ?
C33 Fe1 C35 C31 -81.72(13) . . . . ?
C21 Fe1 C35 C31 77.43(13) . . . . ?
C31 Fe1 C35 C34 118.95(17) . . . . ?
C24 Fe1 C35 C34 -79.95(13) . . . . ?
C25 Fe1 C35 C34 -121.70(12) . . . . ?
C23 Fe1 C35 C34 -50.5(3) . . . . ?
C32 Fe1 C35 C34 80.97(12) . . . . ?
C22 Fe1 C35 C34 166.61(18) . . . . ?
C33 Fe1 C35 C34 37.23(11) . . . . ?
C21 Fe1 C35 C34 -163.61(11) . . . . ?
C1' B1 C11 C12 -162.26(17) . . . . ?
C21 B1 C11 C12 79.2(2) . . . . ?
C1" B1 C11 C12 -40.1(2) . . . . ?
C1' B1 C11 C15 21.6(2) . . . . ?
C21 B1 C11 C15 -96.9(2) . . . . ?
C1" B1 C11 C15 143.80(18) . . . . ?
C1' B1 C11 Fe2 -71.0(2) . . . . ?
C21 B1 C11 Fe2 170.49(14) . . . . ?
C1" B1 C11 Fe2 51.2(2) . . . . ?
C13 Fe2 C11 C12 -36.68(12) . . . . ?
C1 Fe2 C11 C12 128.07(13) . . . . ?
C2 Fe2 C11 C12 85.60(14) . . . . ?
C14 Fe2 C11 C12 -80.52(13) . . . . ?
C5 Fe2 C11 C12 167.77(12) . . . . ?
C3 Fe2 C11 C12 53.5(2) . . . . ?
C4 Fe2 C11 C12 -167.2(3) . . . . ?
C15 Fe2 C11 C12 -117.06(16) . . . . ?
C13 Fe2 C11 C15 80.38(12) . . . . ?
C1 Fe2 C11 C15 -114.86(12) . . . . ?
C2 Fe2 C11 C15 -157.34(12) . . . . ?
C14 Fe2 C11 C15 36.54(12) . . . . ?
C12 Fe2 C11 C15 117.06(16) . . . . ?
C5 Fe2 C11 C15 -75.17(14) . . . . ?
C3 Fe2 C11 C15 170.60(17) . . . . ?
C4 Fe2 C11 C15 -50.2(4) . . . . ?
C13 Fe2 C11 B1 -157.5(2) . . . . ?
C1 Fe2 C11 B1 7.3(2) . . . . ?
C2 Fe2 C11 B1 -35.2(2) . . . . ?
C14 Fe2 C11 B1 158.7(2) . . . . ?
C12 Fe2 C11 B1 -120.8(2) . . . . ?
C5 Fe2 C11 B1 47.0(2) . . . . ?
C3 Fe2 C11 B1 -67.3(3) . . . . ?
C4 Fe2 C11 B1 72.0(4) . . . . ?
C15 Fe2 C11 B1 122.1(2) . . . . ?
C15 C11 C12 C13 0.0(2) . . . . ?
B1 C11 C12 C13 -176.89(17) . . . . ?
Fe2 C11 C12 C13 58.40(13) . . . . ?
C15 C11 C12 Fe2 -58.42(12) . . . . ?
B1 C11 C12 Fe2 124.71(17) . . . . ?
C1 Fe2 C12 C13 168.19(13) . . . . ?
C2 Fe2 C12 C13 127.41(14) . . . . ?
C14 Fe2 C12 C13 -38.62(13) . . . . ?
C5 Fe2 C12 C13 -160.9(3) . . . . ?
C3 Fe2 C12 C13 84.65(15) . . . . ?
C4 Fe2 C12 C13 51.4(2) . . . . ?
C15 Fe2 C12 C13 -82.65(13) . . . . ?
C11 Fe2 C12 C13 -121.56(18) . . . . ?
C13 Fe2 C12 C11 121.56(18) . . . . ?
C1 Fe2 C12 C11 -70.26(15) . . . . ?
C2 Fe2 C12 C11 -111.03(13) . . . . ?
C14 Fe2 C12 C11 82.94(13) . . . . ?
C5 Fe2 C12 C11 -39.3(4) . . . . ?
C3 Fe2 C12 C11 -153.80(12) . . . . ?
C4 Fe2 C12 C11 173.00(17) . . . . ?
C15 Fe2 C12 C11 38.91(11) . . . . ?
C11 C12 C13 C14 0.2(2) . . . . ?
Fe2 C12 C13 C14 60.31(14) . . . . ?
C11 C12 C13 Fe2 -60.12(13) . . . . ?
C1 Fe2 C13 C14 -156.7(3) . . . . ?
C2 Fe2 C13 C14 170.11(12) . . . . ?
C12 Fe2 C13 C14 -117.66(18) . . . . ?
C5 Fe2 C13 C14 51.1(2) . . . . ?
C3 Fe2 C13 C14 128.89(13) . . . . ?
C4 Fe2 C13 C14 86.04(14) . . . . ?
C15 Fe2 C13 C14 -37.86(12) . . . . ?
C11 Fe2 C13 C14 -81.50(13) . . . . ?
C1 Fe2 C13 C12 -39.0(4) . . . . ?
C2 Fe2 C13 C12 -72.23(16) . . . . ?
C14 Fe2 C13 C12 117.66(18) . . . . ?
C5 Fe2 C13 C12 168.79(19) . . . . ?
C3 Fe2 C13 C12 -113.45(14) . . . . ?
C4 Fe2 C13 C12 -156.30(13) . . . . ?
C15 Fe2 C13 C12 79.80(13) . . . . ?
C11 Fe2 C13 C12 36.16(12) . . . . ?
C12 C13 C14 C15 -0.3(2) . . . . ?
Fe2 C13 C14 C15 60.08(13) . . . . ?
C12 C13 C14 Fe2 -60.35(13) . . . . ?
C13 Fe2 C14 C15 -118.78(17) . . . . ?
C1 Fe2 C14 C15 48.3(2) . . . . ?
C2 Fe2 C14 C15 -153.4(3) . . . . ?
C12 Fe2 C14 C15 -80.03(13) . . . . ?
C5 Fe2 C14 C15 84.93(14) . . . . ?
C3 Fe2 C14 C15 169.76(13) . . . . ?
C4 Fe2 C14 C15 128.30(13) . . . . ?
C11 Fe2 C14 C15 -36.52(12) . . . . ?
C1 Fe2 C14 C13 167.05(17) . . . . ?
C2 Fe2 C14 C13 -34.7(4) . . . . ?
C12 Fe2 C14 C13 38.75(12) . . . . ?
C5 Fe2 C14 C13 -156.29(12) . . . . ?
C3 Fe2 C14 C13 -71.45(16) . . . . ?
C4 Fe2 C14 C13 -112.92(13) . . . . ?
C15 Fe2 C14 C13 118.78(18) . . . . ?
C11 Fe2 C14 C13 82.26(13) . . . . ?
C13 C14 C15 C11 0.3(2) . . . . ?
Fe2 C14 C15 C11 59.71(13) . . . . ?
C13 C14 C15 Fe2 -59.45(14) . . . . ?
C12 C11 C15 C14 -0.1(2) . . . . ?
B1 C11 C15 C14 176.68(17) . . . . ?
Fe2 C11 C15 C14 -58.30(13) . . . . ?
C12 C11 C15 Fe2 58.15(12) . . . . ?
B1 C11 C15 Fe2 -125.02(17) . . . . ?
C13 Fe2 C15 C14 38.10(13) . . . . ?
C1 Fe2 C15 C14 -156.97(13) . . . . ?
C2 Fe2 C15 C14 167.07(18) . . . . ?
C12 Fe2 C15 C14 82.54(14) . . . . ?
C5 Fe2 C15 C14 -113.52(14) . . . . ?
C3 Fe2 C15 C14 -38.2(4) . . . . ?
C4 Fe2 C15 C14 -72.92(16) . . . . ?
C11 Fe2 C15 C14 121.28(17) . . . . ?
C13 Fe2 C15 C11 -83.18(12) . . . . ?
C1 Fe2 C15 C11 81.75(13) . . . . ?
C2 Fe2 C15 C11 45.8(2) . . . . ?
C14 Fe2 C15 C11 -121.28(17) . . . . ?
C12 Fe2 C15 C11 -38.74(11) . . . . ?
C5 Fe2 C15 C11 125.20(12) . . . . ?
C3 Fe2 C15 C11 -159.5(4) . . . . ?
C4 Fe2 C15 C11 165.80(12) . . . . ?
C13 Fe2 C1 C2 -42.0(4) . . . . ?
C14 Fe2 C1 C2 172.16(17) . . . . ?
C12 Fe2 C1 C2 -72.89(16) . . . . ?
C5 Fe2 C1 C2 119.27(18) . . . . ?
C3 Fe2 C1 C2 37.82(13) . . . . ?
C4 Fe2 C1 C2 81.62(14) . . . . ?
C15 Fe2 C1 C2 -154.37(12) . . . . ?
C11 Fe2 C1 C2 -112.30(13) . . . . ?
C13 Fe2 C1 C5 -161.2(3) . . . . ?
C2 Fe2 C1 C5 -119.27(18) . . . . ?
C14 Fe2 C1 C5 52.9(2) . . . . ?
C12 Fe2 C1 C5 167.84(13) . . . . ?
C3 Fe2 C1 C5 -81.45(14) . . . . ?
C4 Fe2 C1 C5 -37.65(13) . . . . ?
C15 Fe2 C1 C5 86.36(14) . . . . ?
C11 Fe2 C1 C5 128.43(13) . . . . ?
C5 C1 C2 C3 0.1(2) . . . . ?
Fe2 C1 C2 C3 -59.74(14) . . . . ?
C5 C1 C2 Fe2 59.87(13) . . . . ?
C13 Fe2 C2 C1 167.33(12) . . . . ?
C14 Fe2 C2 C1 -164.8(3) . . . . ?
C12 Fe2 C2 C1 126.46(13) . . . . ?
C5 Fe2 C2 C1 -37.70(12) . . . . ?
C3 Fe2 C2 C1 -119.13(19) . . . . ?
C4 Fe2 C2 C1 -81.39(14) . . . . ?
C15 Fe2 C2 C1 52.4(2) . . . . ?
C11 Fe2 C2 C1 83.88(14) . . . . ?
C13 Fe2 C2 C3 -73.54(16) . . . . ?
C1 Fe2 C2 C3 119.13(19) . . . . ?
C14 Fe2 C2 C3 -45.7(4) . . . . ?
C12 Fe2 C2 C3 -114.41(13) . . . . ?
C5 Fe2 C2 C3 81.43(14) . . . . ?
C4 Fe2 C2 C3 37.73(13) . . . . ?
C15 Fe2 C2 C3 171.57(17) . . . . ?
C11 Fe2 C2 C3 -156.99(13) . . . . ?
C1 C2 C3 C4 0.0(2) . . . . ?
Fe2 C2 C3 C4 -59.40(14) . . . . ?
C1 C2 C3 Fe2 59.35(14) . . . . ?
C13 Fe2 C3 C4 -114.45(14) . . . . ?
C1 Fe2 C3 C4 81.25(14) . . . . ?
C2 Fe2 C3 C4 119.03(19) . . . . ?
C14 Fe2 C3 C4 -73.72(17) . . . . ?
C12 Fe2 C3 C4 -157.86(12) . . . . ?
C5 Fe2 C3 C4 37.32(13) . . . . ?
C15 Fe2 C3 C4 -42.7(4) . . . . ?
C11 Fe2 C3 C4 165.62(15) . . . . ?
C13 Fe2 C3 C2 126.52(14) . . . . ?
C1 Fe2 C3 C2 -37.78(13) . . . . ?
C14 Fe2 C3 C2 167.26(14) . . . . ?
C12 Fe2 C3 C2 83.11(15) . . . . ?
C5 Fe2 C3 C2 -81.71(14) . . . . ?
C4 Fe2 C3 C2 -119.03(19) . . . . ?
C15 Fe2 C3 C2 -161.7(4) . . . . ?
C11 Fe2 C3 C2 46.6(2) . . . . ?
C2 C3 C4 C5 -0.1(2) . . . . ?
Fe2 C3 C4 C5 -59.04(14) . . . . ?
C2 C3 C4 Fe2 58.99(14) . . . . ?
C13 Fe2 C4 C5 -156.63(14) . . . . ?
C1 Fe2 C4 C5 37.85(14) . . . . ?
C2 Fe2 C4 C5 81.85(14) . . . . ?
C14 Fe2 C4 C5 -112.83(14) . . . . ?
C12 Fe2 C4 C5 167.27(18) . . . . ?
C3 Fe2 C4 C5 119.8(2) . . . . ?
C15 Fe2 C4 C5 -71.56(16) . . . . ?
C11 Fe2 C4 C5 -31.4(4) . . . . ?
C13 Fe2 C4 C3 83.61(16) . . . . ?
C1 Fe2 C4 C3 -81.90(15) . . . . ?
C2 Fe2 C4 C3 -37.91(14) . . . . ?
C14 Fe2 C4 C3 127.41(14) . . . . ?
C12 Fe2 C4 C3 47.5(2) . . . . ?
C5 Fe2 C4 C3 -119.8(2) . . . . ?
C15 Fe2 C4 C3 168.68(13) . . . . ?
C11 Fe2 C4 C3 -151.1(3) . . . . ?
C3 C4 C5 C1 0.1(2) . . . . ?
Fe2 C4 C5 C1 -58.92(13) . . . . ?
C3 C4 C5 Fe2 59.05(14) . . . . ?
C2 C1 C5 C4 -0.2(2) . . . . ?
Fe2 C1 C5 C4 59.44(14) . . . . ?
C2 C1 C5 Fe2 -59.60(14) . . . . ?
C13 Fe2 C5 C4 50.1(3) . . . . ?
C1 Fe2 C5 C4 -119.10(19) . . . . ?
C2 Fe2 C5 C4 -81.39(15) . . . . ?
C14 Fe2 C5 C4 85.89(15) . . . . ?
C12 Fe2 C5 C4 -158.4(3) . . . . ?
C3 Fe2 C5 C4 -37.40(14) . . . . ?
C15 Fe2 C5 C4 129.12(13) . . . . ?
C11 Fe2 C5 C4 170.74(13) . . . . ?
C13 Fe2 C5 C1 169.23(19) . . . . ?
C2 Fe2 C5 C1 37.71(13) . . . . ?
C14 Fe2 C5 C1 -155.00(13) . . . . ?
C12 Fe2 C5 C1 -39.3(4) . . . . ?
C3 Fe2 C5 C1 81.70(14) . . . . ?
C4 Fe2 C5 C1 119.10(19) . . . . ?
C15 Fe2 C5 C1 -111.78(13) . . . . ?
C11 Fe2 C5 C1 -70.15(16) . . . . ?
C11A B1A C21A C25A 92.0(2) . . . . ?
C1'A B1A C21A C25A -150.01(18) . . . . ?
C1"A B1A C21A C25A -26.0(3) . . . . ?
C11A B1A C21A C22A -82.5(2) . . . . ?
C1'A B1A C21A C22A 35.5(2) . . . . ?
C1"A B1A C21A C22A 159.45(17) . . . . ?
C11A B1A C21A Fe1A -174.49(13) . . . . ?
C1'A B1A C21A Fe1A -56.5(2) . . . . ?
C1"A B1A C21A Fe1A 67.5(2) . . . . ?
C23A Fe1A C21A C25A -80.27(12) . . . . ?
C31A Fe1A C21A C25A 117.50(12) . . . . ?
C32A Fe1A C21A C25A 159.06(11) . . . . ?
C24A Fe1A C21A C25A -36.71(11) . . . . ?
C35A Fe1A C21A C25A 77.19(13) . . . . ?
C22A Fe1A C21A C25A -117.11(15) . . . . ?
C34A Fe1A C21A C25A 53.0(3) . . . . ?
C33A Fe1A C21A C25A -172.84(16) . . . . ?
C23A Fe1A C21A C22A 36.84(12) . . . . ?
C31A Fe1A C21A C22A -125.40(12) . . . . ?
C32A Fe1A C21A C22A -83.83(13) . . . . ?
C24A Fe1A C21A C22A 80.40(13) . . . . ?
C35A Fe1A C21A C22A -165.70(12) . . . . ?
C25A Fe1A C21A C22A 117.11(15) . . . . ?
C34A Fe1A C21A C22A 170.1(2) . . . . ?
C33A Fe1A C21A C22A -55.7(2) . . . . ?
C23A Fe1A C21A B1A 157.2(2) . . . . ?
C31A Fe1A C21A B1A -5.0(2) . . . . ?
C32A Fe1A C21A B1A 36.6(2) . . . . ?
C24A Fe1A C21A B1A -159.2(2) . . . . ?
C35A Fe1A C21A B1A -45.3(2) . . . . ?
C22A Fe1A C21A B1A 120.4(2) . . . . ?
C25A Fe1A C21A B1A -122.5(2) . . . . ?
C34A Fe1A C21A B1A -69.5(3) . . . . ?
C33A Fe1A C21A B1A 64.7(3) . . . . ?
C25A C21A C22A C23A 0.4(2) . . . . ?
B1A C21A C22A C23A 175.98(16) . . . . ?
Fe1A C21A C22A C23A -58.32(13) . . . . ?
C25A C21A C22A Fe1A 58.75(12) . . . . ?
B1A C21A C22A Fe1A -125.70(17) . . . . ?
C31A Fe1A C22A C23A -167.40(12) . . . . ?
C32A Fe1A C22A C23A -125.60(13) . . . . ?
C24A Fe1A C22A C23A 38.09(12) . . . . ?
C35A Fe1A C22A C23A 159.2(2) . . . . ?
C25A Fe1A C22A C23A 82.37(13) . . . . ?
C34A Fe1A C22A C23A -50.7(3) . . . . ?
C33A Fe1A C22A C23A -83.76(14) . . . . ?
C21A Fe1A C22A C23A 121.14(17) . . . . ?
C23A Fe1A C22A C21A -121.14(17) . . . . ?
C31A Fe1A C22A C21A 71.47(14) . . . . ?
C32A Fe1A C22A C21A 113.26(12) . . . . ?
C24A Fe1A C22A C21A -83.04(12) . . . . ?
C35A Fe1A C22A C21A 38.0(3) . . . . ?
C25A Fe1A C22A C21A -38.77(11) . . . . ?
C34A Fe1A C22A C21A -171.85(19) . . . . ?
C33A Fe1A C22A C21A 155.11(11) . . . . ?
C21A C22A C23A C24A -0.4(2) . . . . ?
Fe1A C22A C23A C24A -60.18(13) . . . . ?
C21A C22A C23A Fe1A 59.74(13) . . . . ?
C31A Fe1A C23A C24A 154.2(2) . . . . ?
C32A Fe1A C23A C24A -167.95(12) . . . . ?
C35A Fe1A C23A C24A -44.1(3) . . . . ?
C22A Fe1A C23A C24A 118.33(17) . . . . ?
C25A Fe1A C23A C24A 38.29(12) . . . . ?
C34A Fe1A C23A C24A -82.27(14) . . . . ?
C33A Fe1A C23A C24A -125.51(13) . . . . ?
C21A Fe1A C23A C24A 81.84(13) . . . . ?
C31A Fe1A C23A C22A 35.9(3) . . . . ?
C32A Fe1A C23A C22A 73.72(14) . . . . ?
C24A Fe1A C23A C22A -118.33(17) . . . . ?
C35A Fe1A C23A C22A -162.5(2) . . . . ?
C25A Fe1A C23A C22A -80.03(13) . . . . ?
C34A Fe1A C23A C22A 159.41(12) . . . . ?
C33A Fe1A C23A C22A 116.17(13) . . . . ?
C21A Fe1A C23A C22A -36.49(12) . . . . ?
C22A C23A C24A C25A 0.3(2) . . . . ?
Fe1A C23A C24A C25A -59.97(13) . . . . ?
C22A C23A C24A Fe1A 60.24(12) . . . . ?
C31A Fe1A C24A C23A -161.62(18) . . . . ?
C32A Fe1A C24A C23A 37.7(4) . . . . ?
C35A Fe1A C24A C23A 161.21(12) . . . . ?
C22A Fe1A C24A C23A -38.39(12) . . . . ?
C25A Fe1A C24A C23A -118.39(17) . . . . ?
C34A Fe1A C24A C23A 117.65(13) . . . . ?
C33A Fe1A C24A C23A 75.70(15) . . . . ?
C21A Fe1A C24A C23A -82.00(13) . . . . ?
C23A Fe1A C24A C25A 118.39(17) . . . . ?
C31A Fe1A C24A C25A -43.2(2) . . . . ?
C32A Fe1A C24A C25A 156.1(3) . . . . ?
C35A Fe1A C24A C25A -80.40(14) . . . . ?
C22A Fe1A C24A C25A 80.01(13) . . . . ?
C34A Fe1A C24A C25A -123.96(12) . . . . ?
C33A Fe1A C24A C25A -165.91(12) . . . . ?
C21A Fe1A C24A C25A 36.39(12) . . . . ?
C23A C24A C25A C21A 0.0(2) . . . . ?
Fe1A C24A C25A C21A -59.64(13) . . . . ?
C23A C24A C25A Fe1A 59.64(13) . . . . ?
C22A C21A C25A C24A -0.26(19) . . . . ?
B1A C21A C25A C24A -175.72(17) . . . . ?
Fe1A C21A C25A C24A 58.39(13) . . . . ?
C22A C21A C25A Fe1A -58.65(12) . . . . ?
B1A C21A C25A Fe1A 125.89(18) . . . . ?
C23A Fe1A C25A C24A -38.08(13) . . . . ?
C31A Fe1A C25A C24A 160.46(13) . . . . ?
C32A Fe1A C25A C24A -165.63(18) . . . . ?
C35A Fe1A C25A C24A 117.58(13) . . . . ?
C22A Fe1A C25A C24A -82.46(13) . . . . ?
C34A Fe1A C25A C24A 77.13(14) . . . . ?
C33A Fe1A C25A C24A 46.9(4) . . . . ?
C21A Fe1A C25A C24A -121.28(17) . . . . ?
C23A Fe1A C25A C21A 83.20(12) . . . . ?
C31A Fe1A C25A C21A -78.25(13) . . . . ?
C32A Fe1A C25A C21A -44.3(2) . . . . ?
C24A Fe1A C25A C21A 121.28(17) . . . . ?
C35A Fe1A C25A C21A -121.14(11) . . . . ?
C22A Fe1A C25A C21A 38.82(11) . . . . ?
C34A Fe1A C25A C21A -161.59(11) . . . . ?
C33A Fe1A C25A C21A 168.2(3) . . . . ?
C23A Fe1A C31A C32A 49.5(3) . . . . ?
C24A Fe1A C31A C32A -171.97(18) . . . . ?
C35A Fe1A C31A C32A -119.56(18) . . . . ?
C22A Fe1A C31A C32A 76.88(14) . . . . ?
C25A Fe1A C31A C32A 157.35(12) . . . . ?
C34A Fe1A C31A C32A -81.54(13) . . . . ?
C33A Fe1A C31A C32A -37.73(12) . . . . ?
C21A Fe1A C31A C32A 116.37(12) . . . . ?
C23A Fe1A C31A C35A 169.0(2) . . . . ?
C32A Fe1A C31A C35A 119.56(18) . . . . ?
C24A Fe1A C31A C35A -52.4(2) . . . . ?
C22A Fe1A C31A C35A -163.56(12) . . . . ?
C25A Fe1A C31A C35A -83.09(14) . . . . ?
C34A Fe1A C31A C35A 38.01(13) . . . . ?
C33A Fe1A C31A C35A 81.83(14) . . . . ?
C21A Fe1A C31A C35A -124.08(13) . . . . ?
C35A C31A C32A C33A 1.0(2) . . . . ?
Fe1A C31A C32A C33A 60.21(13) . . . . ?
C35A C31A C32A Fe1A -59.22(13) . . . . ?
C23A Fe1A C32A C33A 78.03(15) . . . . ?
C31A Fe1A C32A C33A -118.90(18) . . . . ?
C24A Fe1A C32A C33A 48.6(4) . . . . ?
C35A Fe1A C32A C33A -81.24(13) . . . . ?
C22A Fe1A C32A C33A 119.18(12) . . . . ?
C25A Fe1A C32A C33A -167.38(17) . . . . ?
C34A Fe1A C32A C33A -37.41(12) . . . . ?
C21A Fe1A C32A C33A 161.71(12) . . . . ?
C23A Fe1A C32A C31A -163.07(13) . . . . ?
C24A Fe1A C32A C31A 167.5(3) . . . . ?
C35A Fe1A C32A C31A 37.67(12) . . . . ?
C22A Fe1A C32A C31A -121.92(13) . . . . ?
C25A Fe1A C32A C31A -48.5(2) . . . . ?
C34A Fe1A C32A C31A 81.49(13) . . . . ?
C33A Fe1A C32A C31A 118.90(18) . . . . ?
C21A Fe1A C32A C31A -79.39(14) . . . . ?
C31A C32A C33A C34A -0.7(2) . . . . ?
Fe1A C32A C33A C34A 58.88(13) . . . . ?
C31A C32A C33A Fe1A -59.59(13) . . . . ?
C23A Fe1A C33A C32A -122.75(13) . . . . ?
C31A Fe1A C33A C32A 38.03(13) . . . . ?
C24A Fe1A C33A C32A -164.81(13) . . . . ?
C35A Fe1A C33A C32A 82.23(13) . . . . ?
C22A Fe1A C33A C32A -78.99(14) . . . . ?
C25A Fe1A C33A C32A 158.0(3) . . . . ?
C34A Fe1A C33A C32A 119.72(17) . . . . ?
C21A Fe1A C33A C32A -39.8(2) . . . . ?
C23A Fe1A C33A C34A 117.53(12) . . . . ?
C31A Fe1A C33A C34A -81.69(13) . . . . ?
C32A Fe1A C33A C34A -119.72(17) . . . . ?
C24A Fe1A C33A C34A 75.47(14) . . . . ?
C35A Fe1A C33A C34A -37.49(12) . . . . ?
C22A Fe1A C33A C34A 161.29(11) . . . . ?
C25A Fe1A C33A C34A 38.3(3) . . . . ?
C21A Fe1A C33A C34A -159.53(15) . . . . ?
C32A C33A C34A C35A 0.2(2) . . . . ?
Fe1A C33A C34A C35A 58.67(13) . . . . ?
C32A C33A C34A Fe1A -58.50(13) . . . . ?
C23A Fe1A C34A C35A 157.89(13) . . . . ?
C31A Fe1A C34A C35A -38.26(13) . . . . ?
C32A Fe1A C34A C35A -82.33(14) . . . . ?
C24A Fe1A C34A C35A 114.68(14) . . . . ?
C22A Fe1A C34A C35A -165.1(2) . . . . ?
C25A Fe1A C34A C35A 72.10(15) . . . . ?
C33A Fe1A C34A C35A -119.67(18) . . . . ?
C21A Fe1A C34A C35A 31.8(3) . . . . ?
C23A Fe1A C34A C33A -82.44(14) . . . . ?
C31A Fe1A C34A C33A 81.41(13) . . . . ?
C32A Fe1A C34A C33A 37.34(11) . . . . ?
C24A Fe1A C34A C33A -125.65(12) . . . . ?
C35A Fe1A C34A C33A 119.67(18) . . . . ?
C22A Fe1A C34A C33A -45.4(3) . . . . ?
C25A Fe1A C34A C33A -168.23(11) . . . . ?
C21A Fe1A C34A C33A 151.5(2) . . . . ?
C33A C34A C35A C31A 0.4(2) . . . . ?
Fe1A C34A C35A C31A 59.54(13) . . . . ?
C33A C34A C35A Fe1A -59.09(13) . . . . ?
C32A C31A C35A C34A -0.9(2) . . . . ?
Fe1A C31A C35A C34A -60.08(13) . . . . ?
C32A C31A C35A Fe1A 59.20(13) . . . . ?
C23A Fe1A C35A C34A -52.9(3) . . . . ?
C31A Fe1A C35A C34A 118.56(19) . . . . ?
C32A Fe1A C35A C34A 81.00(14) . . . . ?
C24A Fe1A C35A C34A -84.71(14) . . . . ?
C22A Fe1A C35A C34A 163.0(2) . . . . ?
C25A Fe1A C35A C34A -127.10(13) . . . . ?
C33A Fe1A C35A C34A 37.40(13) . . . . ?
C21A Fe1A C35A C34A -168.53(12) . . . . ?
C23A Fe1A C35A C31A -171.44(19) . . . . ?
C32A Fe1A C35A C31A -37.56(12) . . . . ?
C24A Fe1A C35A C31A 156.73(12) . . . . ?
C22A Fe1A C35A C31A 44.4(3) . . . . ?
C25A Fe1A C35A C31A 114.34(13) . . . . ?
C34A Fe1A C35A C31A -118.56(19) . . . . ?
C33A Fe1A C35A C31A -81.16(13) . . . . ?
C21A Fe1A C35A C31A 72.91(15) . . . . ?
C21A B1A C11A C12A -77.7(2) . . . . ?
C1'A B1A C11A C12A 163.75(17) . . . . ?
C1"A B1A C11A C12A 39.6(2) . . . . ?
C21A B1A C11A C15A 95.4(2) . . . . ?
C1'A B1A C11A C15A -23.1(3) . . . . ?
C1"A B1A C11A C15A -147.32(18) . . . . ?
C21A B1A C11A Fe2A -169.78(14) . . . . ?
C1'A B1A C11A Fe2A 71.7(2) . . . . ?
C1"A B1A C11A Fe2A -52.5(2) . . . . ?
C1A Fe2A C11A C12A -123.34(12) . . . . ?
C13A Fe2A C11A C12A 36.83(11) . . . . ?
C14A Fe2A C11A C12A 80.64(12) . . . . ?
C2A Fe2A C11A C12A -81.83(13) . . . . ?
C5A Fe2A C11A C12A -164.40(12) . . . . ?
C15A Fe2A C11A C12A 117.40(15) . . . . ?
C4A Fe2A C11A C12A 168.7(2) . . . . ?
C3A Fe2A C11A C12A -53.2(2) . . . . ?
C1A Fe2A C11A C15A 119.26(12) . . . . ?
C13A Fe2A C11A C15A -80.56(12) . . . . ?
C14A Fe2A C11A C15A -36.76(11) . . . . ?
C2A Fe2A C11A C15A 160.77(12) . . . . ?
C5A Fe2A C11A C15A 78.20(13) . . . . ?
C12A Fe2A C11A C15A -117.40(15) . . . . ?
C4A Fe2A C11A C15A 51.3(3) . . . . ?
C3A Fe2A C11A C15A -170.61(18) . . . . ?
C1A Fe2A C11A B1A -3.9(2) . . . . ?
C13A Fe2A C11A B1A 156.3(2) . . . . ?
C14A Fe2A C11A B1A -159.9(2) . . . . ?
C2A Fe2A C11A B1A 37.6(2) . . . . ?
C5A Fe2A C11A B1A -44.9(2) . . . . ?
C12A Fe2A C11A B1A 119.5(2) . . . . ?
C15A Fe2A C11A B1A -123.1(2) . . . . ?
C4A Fe2A C11A B1A -71.9(3) . . . . ?
C3A Fe2A C11A B1A 66.3(3) . . . . ?
C15A C11A C12A C13A -0.40(19) . . . . ?
B1A C11A C12A C13A 174.08(16) . . . . ?
Fe2A C11A C12A C13A -58.51(12) . . . . ?
C15A C11A C12A Fe2A 58.12(12) . . . . ?
B1A C11A C12A Fe2A -127.41(17) . . . . ?
C1A Fe2A C12A C13A -165.25(12) . . . . ?
C14A Fe2A C12A C13A 38.15(11) . . . . ?
C2A Fe2A C12A C13A -122.92(12) . . . . ?
C5A Fe2A C12A C13A 160.7(2) . . . . ?
C15A Fe2A C12A C13A 82.45(12) . . . . ?
C4A Fe2A C12A C13A -48.0(3) . . . . ?
C3A Fe2A C12A C13A -81.08(14) . . . . ?
C11A Fe2A C12A C13A 121.10(16) . . . . ?
C1A Fe2A C12A C11A 73.65(14) . . . . ?
C13A Fe2A C12A C11A -121.10(16) . . . . ?
C14A Fe2A C12A C11A -82.95(12) . . . . ?
C2A Fe2A C12A C11A 115.98(12) . . . . ?
C5A Fe2A C12A C11A 39.6(3) . . . . ?
C15A Fe2A C12A C11A -38.65(11) . . . . ?
C4A Fe2A C12A C11A -169.1(2) . . . . ?
C3A Fe2A C12A C11A 157.82(11) . . . . ?
C11A C12A C13A C14A 0.4(2) . . . . ?
Fe2A C12A C13A C14A -59.89(12) . . . . ?
C11A C12A C13A Fe2A 60.26(12) . . . . ?
C1A Fe2A C13A C14A 157.8(2) . . . . ?
C2A Fe2A C13A C14A -165.20(11) . . . . ?
C5A Fe2A C13A C14A -43.1(3) . . . . ?
C12A Fe2A C13A C14A 118.51(16) . . . . ?
C15A Fe2A C13A C14A 38.44(11) . . . . ?
C4A Fe2A C13A C14A -80.07(14) . . . . ?
C3A Fe2A C13A C14A -122.67(12) . . . . ?
C11A Fe2A C13A C14A 82.04(12) . . . . ?
C1A Fe2A C13A C12A 39.3(3) . . . . ?
C14A Fe2A C13A C12A -118.51(16) . . . . ?
C2A Fe2A C13A C12A 76.28(14) . . . . ?
C5A Fe2A C13A C12A -161.6(2) . . . . ?
C15A Fe2A C13A C12A -80.07(12) . . . . ?
C4A Fe2A C13A C12A 161.42(12) . . . . ?
C3A Fe2A C13A C12A 118.81(12) . . . . ?
C11A Fe2A C13A C12A -36.48(11) . . . . ?
C12A C13A C14A C15A -0.2(2) . . . . ?
Fe2A C13A C14A C15A -60.31(12) . . . . ?
C12A C13A C14A Fe2A 60.13(12) . . . . ?
C1A Fe2A C14A C13A -161.35(19) . . . . ?
C2A Fe2A C14A C13A 42.1(3) . . . . ?
C5A Fe2A C14A C13A 162.51(11) . . . . ?
C12A Fe2A C14A C13A -38.19(11) . . . . ?
C15A Fe2A C14A C13A -118.11(16) . . . . ?
C4A Fe2A C14A C13A 119.63(12) . . . . ?
C3A Fe2A C14A C13A 77.81(14) . . . . ?
C11A Fe2A C14A C13A -81.70(12) . . . . ?
C1A Fe2A C14A C15A -43.2(3) . . . . ?
C13A Fe2A C14A C15A 118.11(16) . . . . ?
C2A Fe2A C14A C15A 160.2(2) . . . . ?
C5A Fe2A C14A C15A -79.38(14) . . . . ?
C12A Fe2A C14A C15A 79.92(12) . . . . ?
C4A Fe2A C14A C15A -122.27(12) . . . . ?
C3A Fe2A C14A C15A -164.08(12) . . . . ?
C11A Fe2A C14A C15A 36.41(12) . . . . ?
C13A C14A C15A C11A -0.1(2) . . . . ?
Fe2A C14A C15A C11A -59.92(13) . . . . ?
C13A C14A C15A Fe2A 59.85(12) . . . . ?
C12A C11A C15A C14A 0.28(19) . . . . ?
B1A C11A C15A C14A -174.00(16) . . . . ?
Fe2A C11A C15A C14A 58.26(13) . . . . ?
C12A C11A C15A Fe2A -57.98(11) . . . . ?
B1A C11A C15A Fe2A 127.74(18) . . . . ?
C1A Fe2A C15A C14A 161.56(12) . . . . ?
C13A Fe2A C15A C14A -38.36(12) . . . . ?
C2A Fe2A C15A C14A -165.05(19) . . . . ?
C5A Fe2A C15A C14A 118.82(13) . . . . ?
C12A Fe2A C15A C14A -82.64(12) . . . . ?
C4A Fe2A C15A C14A 77.90(14) . . . . ?
C3A Fe2A C15A C14A 46.6(3) . . . . ?
C11A Fe2A C15A C14A -121.25(17) . . . . ?
C1A Fe2A C15A C11A -77.18(13) . . . . ?
C13A Fe2A C15A C11A 82.89(12) . . . . ?
C14A Fe2A C15A C11A 121.25(17) . . . . ?
C2A Fe2A C15A C11A -43.8(2) . . . . ?
C5A Fe2A C15A C11A -119.93(11) . . . . ?
C12A Fe2A C15A C11A 38.61(11) . . . . ?
C4A Fe2A C15A C11A -160.84(11) . . . . ?
C3A Fe2A C15A C11A 167.9(2) . . . . ?
C13A Fe2A C1A C2A 49.2(3) . . . . ?
C14A Fe2A C1A C2A -169.01(18) . . . . ?
C5A Fe2A C1A C2A -119.05(18) . . . . ?
C12A Fe2A C1A C2A 78.69(14) . . . . ?
C15A Fe2A C1A C2A 159.74(12) . . . . ?
C4A Fe2A C1A C2A -81.28(13) . . . . ?
C3A Fe2A C1A C2A -37.67(12) . . . . ?
C11A Fe2A C1A C2A 118.80(13) . . . . ?
C13A Fe2A C1A C5A 168.2(2) . . . . ?
C14A Fe2A C1A C5A -50.0(3) . . . . ?
C2A Fe2A C1A C5A 119.05(18) . . . . ?
C12A Fe2A C1A C5A -162.25(12) . . . . ?
C15A Fe2A C1A C5A -81.21(14) . . . . ?
C4A Fe2A C1A C5A 37.77(13) . . . . ?
C3A Fe2A C1A C5A 81.38(14) . . . . ?
C11A Fe2A C1A C5A -122.15(13) . . . . ?
C5A C1A C2A C3A 0.2(2) . . . . ?
Fe2A C1A C2A C3A 59.82(13) . . . . ?
C5A C1A C2A Fe2A -59.63(13) . . . . ?
C1A Fe2A C2A C3A -119.08(18) . . . . ?
C13A Fe2A C2A C3A 79.00(15) . . . . ?
C14A Fe2A C2A C3A 46.9(3) . . . . ?
C5A Fe2A C2A C3A -81.08(13) . . . . ?
C12A Fe2A C2A C3A 120.78(13) . . . . ?
C15A Fe2A C2A C3A -165.65(19) . . . . ?
C4A Fe2A C2A C3A -37.36(12) . . . . ?
C11A Fe2A C2A C3A 163.10(12) . . . . ?
C13A Fe2A C2A C1A -161.92(12) . . . . ?
C14A Fe2A C2A C1A 166.0(2) . . . . ?
C5A Fe2A C2A C1A 38.00(12) . . . . ?
C12A Fe2A C2A C1A -120.13(13) . . . . ?
C15A Fe2A C2A C1A -46.6(3) . . . . ?
C4A Fe2A C2A C1A 81.72(13) . . . . ?
C3A Fe2A C2A C1A 119.08(18) . . . . ?
C11A Fe2A C2A C1A -77.82(14) . . . . ?
C1A C2A C3A C4A -0.1(2) . . . . ?
Fe2A C2A C3A C4A 59.07(13) . . . . ?
C1A C2A C3A Fe2A -59.17(13) . . . . ?
C1A Fe2A C3A C4A -81.64(13) . . . . ?
C13A Fe2A C3A C4A 119.29(12) . . . . ?
C14A Fe2A C3A C4A 76.75(14) . . . . ?
C2A Fe2A C3A C4A -119.62(17) . . . . ?
C5A Fe2A C3A C4A -37.34(12) . . . . ?
C12A Fe2A C3A C4A 162.45(11) . . . . ?
C15A Fe2A C3A C4A 40.9(3) . . . . ?
C11A Fe2A C3A C4A -159.23(17) . . . . ?
C1A Fe2A C3A C2A 37.98(13) . . . . ?
C13A Fe2A C3A C2A -121.09(13) . . . . ?
C14A Fe2A C3A C2A -163.64(12) . . . . ?
C5A Fe2A C3A C2A 82.28(13) . . . . ?
C12A Fe2A C3A C2A -77.93(14) . . . . ?
C15A Fe2A C3A C2A 160.6(2) . . . . ?
C4A Fe2A C3A C2A 119.62(17) . . . . ?
C11A Fe2A C3A C2A -39.6(2) . . . . ?
C2A C3A C4A C5A 0.0(2) . . . . ?
Fe2A C3A C4A C5A 58.68(13) . . . . ?
C2A C3A C4A Fe2A -58.72(13) . . . . ?
C1A Fe2A C4A C5A -38.21(13) . . . . ?
C13A Fe2A C4A C5A 159.72(13) . . . . ?
C14A Fe2A C4A C5A 116.89(13) . . . . ?
C2A Fe2A C4A C5A -82.38(14) . . . . ?
C12A Fe2A C4A C5A -164.7(2) . . . . ?
C15A Fe2A C4A C5A 74.35(15) . . . . ?
C3A Fe2A C4A C5A -119.87(18) . . . . ?
C11A Fe2A C4A C5A 36.2(3) . . . . ?
C1A Fe2A C4A C3A 81.66(13) . . . . ?
C13A Fe2A C4A C3A -80.41(14) . . . . ?
C14A Fe2A C4A C3A -123.25(12) . . . . ?
C2A Fe2A C4A C3A 37.49(12) . . . . ?
C5A Fe2A C4A C3A 119.87(18) . . . . ?
C12A Fe2A C4A C3A -44.8(3) . . . . ?
C15A Fe2A C4A C3A -165.78(11) . . . . ?
C11A Fe2A C4A C3A 156.0(2) . . . . ?
C3A C4A C5A C1A 0.2(2) . . . . ?
Fe2A C4A C5A C1A 59.21(13) . . . . ?
C3A C4A C5A Fe2A -59.05(13) . . . . ?
C2A C1A C5A C4A -0.2(2) . . . . ?
Fe2A C1A C5A C4A -59.88(13) . . . . ?
C2A C1A C5A Fe2A 59.67(13) . . . . ?
C1A Fe2A C5A C4A 118.83(19) . . . . ?
C13A Fe2A C5A C4A -50.6(3) . . . . ?
C14A Fe2A C5A C4A -82.17(15) . . . . ?
C2A Fe2A C5A C4A 80.95(14) . . . . ?
C12A Fe2A C5A C4A 164.7(2) . . . . ?
C15A Fe2A C5A C4A -124.46(13) . . . . ?
C3A Fe2A C5A C4A 37.22(13) . . . . ?
C11A Fe2A C5A C4A -166.11(12) . . . . ?
C13A Fe2A C5A C1A -169.4(2) . . . . ?
C14A Fe2A C5A C1A 159.00(12) . . . . ?
C2A Fe2A C5A C1A -37.88(13) . . . . ?
C12A Fe2A C5A C1A 45.8(3) . . . . ?
C15A Fe2A C5A C1A 116.71(13) . . . . ?
C4A Fe2A C5A C1A -118.83(19) . . . . ?
C3A Fe2A C5A C1A -81.61(14) . . . . ?
C11A Fe2A C5A C1A 75.06(15) . . . . ?
O58 C51 C52 O52 -59.7(2) . . . . ?
C51 C52 O52 C53 -82.3(2) . . . . ?
C51 C52 O52 Li1 53.5(2) . . . . ?
O56 Li1 O52 C52 -87.94(19) . . . . ?
O64 Li1 O52 C52 16.5(3) . . . . ?
O62 Li1 O52 C52 174.6(2) . . . . ?
O68 Li1 O52 C52 129.55(14) . . . . ?
O58 Li1 O52 C52 -23.71(15) . . . . ?
O66 Li1 O52 C52 58.63(16) . . . . ?
O54 Li1 O52 C52 -149.49(13) . . . . ?
O56 Li1 O52 C53 45.1(2) . . . . ?
O64 Li1 O52 C53 149.6(3) . . . . ?
O62 Li1 O52 C53 -52.3(3) . . . . ?
O68 Li1 O52 C53 -97.40(16) . . . . ?
O58 Li1 O52 C53 109.35(16) . . . . ?
O66 Li1 O52 C53 -168.32(15) . . . . ?
O54 Li1 O52 C53 -16.44(17) . . . . ?
C52 O52 C53 C54 175.33(17) . . . . ?
Li1 O52 C53 C54 43.6(2) . . . . ?
O52 C53 C54 O54 -57.5(2) . . . . ?
C53 C54 O54 C55 -78.0(2) . . . . ?
C53 C54 O54 Li1 42.44(19) . . . . ?
O56 Li1 O54 C54 -131.05(13) . . . . ?
O64 Li1 O54 C54 -179.7(3) . . . . ?
O52 Li1 O54 C54 -14.80(14) . . . . ?
O62 Li1 O54 C54 144.08(13) . . . . ?
O68 Li1 O54 C54 70.98(14) . . . . ?
O58 Li1 O54 C54 -72.70(18) . . . . ?
O66 Li1 O54 C54 31.9(3) . . . . ?
O56 Li1 O54 C55 -7.25(15) . . . . ?
O64 Li1 O54 C55 -55.9(3) . . . . ?
O52 Li1 O54 C55 109.00(13) . . . . ?
O62 Li1 O54 C55 -92.12(14) . . . . ?
O68 Li1 O54 C55 -165.22(13) . . . . ?
O58 Li1 O54 C55 51.10(19) . . . . ?
O66 Li1 O54 C55 155.7(2) . . . . ?
C54 O54 C55 C56 153.99(17) . . . . ?
Li1 O54 C55 C56 34.67(19) . . . . ?
O54 C55 C56 O56 -59.0(2) . . . . ?
C55 C56 O56 C57 -85.8(2) . . . . ?
C55 C56 O56 Li1 54.5(2) . . . . ?
O64 Li1 O56 C57 -91.13(18) . . . . ?
O52 Li1 O56 C57 52.8(2) . . . . ?
O62 Li1 O56 C57 -164.38(16) . . . . ?
O68 Li1 O56 C57 151.1(3) . . . . ?
O58 Li1 O56 C57 -11.42(19) . . . . ?
O66 Li1 O56 C57 -46.2(4) . . . . ?
O54 Li1 O56 C57 113.96(17) . . . . ?
O64 Li1 O56 C56 130.93(14) . . . . ?
O52 Li1 O56 C56 -85.09(19) . . . . ?
O62 Li1 O56 C56 57.68(17) . . . . ?
O68 Li1 O56 C56 13.2(4) . . . . ?
O58 Li1 O56 C56 -149.35(14) . . . . ?
O66 Li1 O56 C56 175.9(3) . . . . ?
O54 Li1 O56 C56 -23.98(15) . . . . ?
C56 O56 C57 C58 175.77(18) . . . . ?
Li1 O56 C57 C58 37.6(3) . . . . ?
O56 C57 C58 O58 -55.0(3) . . . . ?
C52 C51 O58 C58 155.81(18) . . . . ?
C52 C51 O58 Li1 34.9(2) . . . . ?
C57 C58 O58 C51 -78.6(2) . . . . ?
C57 C58 O58 Li1 44.5(2) . . . . ?
O56 Li1 O58 C51 107.02(15) . . . . ?
O64 Li1 O58 C51 -163.86(14) . . . . ?
O52 Li1 O58 C51 -7.33(15) . . . . ?
O62 Li1 O58 C51 154.5(3) . . . . ?
O68 Li1 O58 C51 -55.3(3) . . . . ?
O66 Li1 O58 C51 -91.61(15) . . . . ?
O54 Li1 O58 C51 49.4(2) . . . . ?
O56 Li1 O58 C58 -18.32(16) . . . . ?
O64 Li1 O58 C58 70.80(16) . . . . ?
O52 Li1 O58 C58 -132.67(15) . . . . ?
O62 Li1 O58 C58 29.2(3) . . . . ?
O68 Li1 O58 C58 179.4(3) . . . . ?
O66 Li1 O58 C58 143.05(15) . . . . ?
O54 Li1 O58 C58 -75.9(2) . . . . ?
O68 C61 C62 O62 -57.7(2) . . . . ?
C61 C62 O62 C63 162.68(16) . . . . ?
C61 C62 O62 Li1 36.9(2) . . . . ?
O56 Li1 O62 C63 68.33(15) . . . . ?
O64 Li1 O62 C63 -19.76(14) . . . . ?
O52 Li1 O62 C63 173.9(3) . . . . ?
O68 Li1 O62 C63 -138.43(13) . . . . ?
O58 Li1 O62 C63 23.2(3) . . . . ?
O66 Li1 O62 C63 -79.98(19) . . . . ?
O54 Li1 O62 C63 139.86(12) . . . . ?
O56 Li1 O62 C62 -163.16(15) . . . . ?
O64 Li1 O62 C62 108.76(15) . . . . ?
O52 Li1 O62 C62 -57.6(3) . . . . ?
O68 Li1 O62 C62 -9.91(17) . . . . ?
O58 Li1 O62 C62 151.7(2) . . . . ?
O66 Li1 O62 C62 48.5(2) . . . . ?
O54 Li1 O62 C62 -91.62(15) . . . . ?
C62 O62 C63 C64 -82.6(2) . . . . ?
Li1 O62 C63 C64 46.6(2) . . . . ?
O62 C63 C64 O64 -55.3(2) . . . . ?
C63 C64 O64 C65 170.00(18) . . . . ?
C63 C64 O64 Li1 36.2(2) . . . . ?
O56 Li1 O64 C64 -92.82(16) . . . . ?
O52 Li1 O64 C64 156.2(3) . . . . ?
O62 Li1 O64 C64 -10.20(16) . . . . ?
O68 Li1 O64 C64 52.2(2) . . . . ?
O58 Li1 O64 C64 -165.13(14) . . . . ?
O66 Li1 O64 C64 111.55(15) . . . . ?
O54 Li1 O64 C64 -47.6(4) . . . . ?
O56 Li1 O64 C65 133.40(14) . . . . ?
O52 Li1 O64 C65 22.4(3) . . . . ?
O62 Li1 O64 C65 -143.98(14) . . . . ?
O68 Li1 O64 C65 -81.62(19) . . . . ?
O58 Li1 O64 C65 61.08(15) . . . . ?
O66 Li1 O64 C65 -22.23(15) . . . . ?
O54 Li1 O64 C65 178.6(3) . . . . ?
C64 O64 C65 C66 -83.6(2) . . . . ?
Li1 O64 C65 C66 51.8(2) . . . . ?
O64 C65 C66 O66 -58.2(2) . . . . ?
C65 C66 O66 C67 161.27(17) . . . . ?
C65 C66 O66 Li1 36.6(2) . . . . ?
O56 Li1 O66 C67 175.2(3) . . . . ?
O64 Li1 O66 C67 -136.62(14) . . . . ?
O52 Li1 O66 C67 68.85(16) . . . . ?
O62 Li1 O66 C67 -75.2(2) . . . . ?
O68 Li1 O66 C67 -15.95(15) . . . . ?
O58 Li1 O66 C67 141.80(14) . . . . ?
O54 Li1 O66 C67 25.2(3) . . . . ?
O56 Li1 O66 C66 -57.6(3) . . . . ?
O64 Li1 O66 C66 -9.34(16) . . . . ?
O52 Li1 O66 C66 -163.87(14) . . . . ?
O62 Li1 O66 C66 52.0(2) . . . . ?
O68 Li1 O66 C66 111.33(15) . . . . ?
O58 Li1 O66 C66 -90.92(15) . . . . ?
O54 Li1 O66 C66 152.4(2) . . . . ?
C66 O66 C67 C68 -80.1(2) . . . . ?
Li1 O66 C67 C68 45.7(2) . . . . ?
O66 C67 C68 O68 -60.5(2) . . . . ?
C62 C61 O68 C68 -79.4(2) . . . . ?
C62 C61 O68 Li1 48.3(2) . . . . ?
C67 C68 O68 C61 168.55(18) . . . . ?
C67 C68 O68 Li1 43.8(2) . . . . ?
O56 Li1 O68 C61 26.6(3) . . . . ?
O64 Li1 O68 C61 -83.47(18) . . . . ?
O52 Li1 O68 C61 132.90(14) . . . . ?
O62 Li1 O68 C61 -20.33(15) . . . . ?
O58 Li1 O68 C61 178.3(3) . . . . ?
O66 Li1 O68 C61 -143.31(13) . . . . ?
O54 Li1 O68 C61 62.09(15) . . . . ?
O56 Li1 O68 C68 153.9(3) . . . . ?
O64 Li1 O68 C68 43.8(2) . . . . ?
O52 Li1 O68 C68 -99.86(15) . . . . ?
O62 Li1 O68 C68 106.91(14) . . . . ?
O58 Li1 O68 C68 -54.5(3) . . . . ?
O66 Li1 O68 C68 -16.07(15) . . . . ?
O54 Li1 O68 C68 -170.67(13) . . . . ?
O78 C71 C72 O72 -55.8(2) . . . . ?
C71 C72 O72 C73 165.37(18) . . . . ?
C71 C72 O72 Li2 36.6(2) . . . . ?
O76 Li2 O72 C72 50.7(2) . . . . ?
O86 Li2 O72 C72 -94.19(16) . . . . ?
O82 Li2 O72 C72 155.8(3) . . . . ?
O74 Li2 O72 C72 112.69(15) . . . . ?
O88 Li2 O72 C72 -51.6(3) . . . . ?
O78 Li2 O72 C72 -10.71(17) . . . . ?
O84 Li2 O72 C72 -166.86(14) . . . . ?
O76 Li2 O72 C73 -79.89(19) . . . . ?
O86 Li2 O72 C73 135.27(14) . . . . ?
O82 Li2 O72 C73 25.3(3) . . . . ?
O74 Li2 O72 C73 -17.85(15) . . . . ?
O88 Li2 O72 C73 177.9(3) . . . . ?
O78 Li2 O72 C73 -141.25(14) . . . . ?
O84 Li2 O72 C73 62.61(15) . . . . ?
C72 O72 C73 C74 -84.8(2) . . . . ?
Li2 O72 C73 C74 47.1(2) . . . . ?
O72 C73 C74 O74 -59.4(2) . . . . ?
C73 C74 O74 C75 165.28(16) . . . . ?
C73 C74 O74 Li2 41.1(2) . . . . ?
O76 Li2 O74 C75 -19.93(15) . . . . ?
O86 Li2 O74 C75 173.7(3) . . . . ?
O72 Li2 O74 C75 -140.36(14) . . . . ?
O82 Li2 O74 C75 64.34(15) . . . . ?
O88 Li2 O74 C75 23.4(3) . . . . ?
O78 Li2 O74 C75 -80.9(2) . . . . ?
O84 Li2 O74 C75 136.05(14) . . . . ?
O76 Li2 O74 C74 106.70(15) . . . . ?
O86 Li2 O74 C74 -59.7(3) . . . . ?
O72 Li2 O74 C74 -13.73(17) . . . . ?
O82 Li2 O74 C74 -169.03(14) . . . . ?
O88 Li2 O74 C74 150.0(3) . . . . ?
O78 Li2 O74 C74 45.7(2) . . . . ?
O84 Li2 O74 C74 -97.32(15) . . . . ?
C74 O74 C75 C76 -79.7(2) . . . . ?
Li2 O74 C75 C76 46.7(2) . . . . ?
O74 C75 C76 O76 -55.2(2) . . . . ?
C75 C76 O76 C77 167.97(18) . . . . ?
C75 C76 O76 Li2 36.3(2) . . . . ?
O86 Li2 O76 C77 23.0(4) . . . . ?
O72 Li2 O76 C77 -80.57(19) . . . . ?
O82 Li2 O76 C77 135.40(14) . . . . ?
O74 Li2 O76 C77 -142.50(13) . . . . ?
O88 Li2 O76 C77 61.97(16) . . . . ?
O78 Li2 O76 C77 -19.88(15) . . . . ?
O84 Li2 O76 C77 177.1(2) . . . . ?
O86 Li2 O76 C76 155.5(3) . . . . ?
O72 Li2 O76 C76 51.9(2) . . . . ?
O82 Li2 O76 C76 -92.10(16) . . . . ?
O74 Li2 O76 C76 -10.00(17) . . . . ?
O88 Li2 O76 C76 -165.54(14) . . . . ?
O78 Li2 O76 C76 112.61(15) . . . . ?
O84 Li2 O76 C76 -50.4(3) . . . . ?
C76 O76 C77 C78 -85.1(2) . . . . ?
Li2 O76 C77 C78 49.1(2) . . . . ?
O76 C77 C78 O78 -58.4(2) . . . . ?
C72 C71 O78 C78 -80.4(2) . . . . ?
C72 C71 O78 Li2 47.0(2) . . . . ?
C77 C78 O78 C71 164.59(16) . . . . ?
C77 C78 O78 Li2 38.5(2) . . . . ?
O76 Li2 O78 C71 -140.47(14) . . . . ?
O86 Li2 O78 C71 63.28(15) . . . . ?
O72 Li2 O78 C71 -19.45(15) . . . . ?
O82 Li2 O78 C71 174.5(3) . . . . ?
O74 Li2 O78 C71 -79.5(2) . . . . ?
O88 Li2 O78 C71 136.46(14) . . . . ?
O84 Li2 O78 C71 22.1(3) . . . . ?
O76 Li2 O78 C78 -11.68(17) . . . . ?
O86 Li2 O78 C78 -167.94(15) . . . . ?
O72 Li2 O78 C78 109.34(15) . . . . ?
O82 Li2 O78 C78 -56.8(3) . . . . ?
O74 Li2 O78 C78 49.3(2) . . . . ?
O88 Li2 O78 C78 -94.76(16) . . . . ?
O84 Li2 O78 C78 150.9(3) . . . . ?
O88 C81 C82 O82 59.7(3) . . . . ?
C81 C82 O82 C83 85.1(2) . . . . ?
C81 C82 O82 Li2 -47.2(2) . . . . ?
O76 Li2 O82 C83 165.49(15) . . . . ?
O86 Li2 O82 C83 -49.5(2) . . . . ?
O72 Li2 O82 C83 50.7(3) . . . . ?
O74 Li2 O82 C83 92.05(17) . . . . ?
O88 Li2 O82 C83 -112.11(16) . . . . ?
O78 Li2 O82 C83 -151.5(3) . . . . ?
O84 Li2 O82 C83 11.23(17) . . . . ?
O76 Li2 O82 C82 -64.46(16) . . . . ?
O86 Li2 O82 C82 80.5(2) . . . . ?
O72 Li2 O82 C82 -179.3(3) . . . . ?
O74 Li2 O82 C82 -137.91(15) . . . . ?
O88 Li2 O82 C82 17.94(16) . . . . ?
O78 Li2 O82 C82 -21.5(3) . . . . ?
O84 Li2 O82 C82 141.28(14) . . . . ?
C82 O82 C83 C84 -165.93(19) . . . . ?
Li2 O82 C83 C84 -38.0(2) . . . . ?
O82 C83 C84 O84 56.6(3) . . . . ?
C83 C84 O84 C85 78.0(2) . . . . ?
C83 C84 O84 Li2 -46.1(2) . . . . ?
O76 Li2 O84 C85 -151.9(3) . . . . ?
O86 Li2 O84 C85 12.52(17) . . . . ?
O72 Li2 O84 C85 95.33(16) . . . . ?
O82 Li2 O84 C85 -107.50(16) . . . . ?
O74 Li2 O84 C85 168.99(15) . . . . ?
O88 Li2 O84 C85 -47.6(2) . . . . ?
O78 Li2 O84 C85 55.7(3) . . . . ?
O76 Li2 O84 C84 -25.9(3) . . . . ?
O86 Li2 O84 C84 138.49(14) . . . . ?
O72 Li2 O84 C84 -138.70(13) . . . . ?
O82 Li2 O84 C84 18.47(14) . . . . ?
O74 Li2 O84 C84 -65.05(15) . . . . ?
O88 Li2 O84 C84 78.34(19) . . . . ?
O78 Li2 O84 C84 -178.3(2) . . . . ?
C84 O84 C85 C86 -162.40(19) . . . . ?
Li2 O84 C85 C86 -40.1(2) . . . . ?
O84 C85 C86 O86 60.5(2) . . . . ?
C85 C86 O86 C87 86.3(2) . . . . ?
C85 C86 O86 Li2 -49.9(2) . . . . ?
O76 Li2 O86 C87 48.7(4) . . . . ?
O72 Li2 O86 C87 162.11(15) . . . . ?
O82 Li2 O86 C87 -54.9(2) . . . . ?
O74 Li2 O86 C87 -153.9(3) . . . . ?
O88 Li2 O86 C87 8.01(18) . . . . ?
O78 Li2 O86 C87 89.77(17) . . . . ?
O84 Li2 O86 C87 -114.86(16) . . . . ?
O76 Li2 O86 C86 -177.2(3) . . . . ?
O72 Li2 O86 C86 -63.80(17) . . . . ?
O82 Li2 O86 C86 79.2(2) . . . . ?
O74 Li2 O86 C86 -19.8(3) . . . . ?
O88 Li2 O86 C86 142.11(15) . . . . ?
O78 Li2 O86 C86 -136.14(15) . . . . ?
O84 Li2 O86 C86 19.24(16) . . . . ?
C86 O86 C87 C88 -167.43(19) . . . . ?
Li2 O86 C87 C88 -34.3(2) . . . . ?
O86 C87 C88 O88 54.9(3) . . . . ?
C82 C81 O88 C88 -163.4(2) . . . . ?
C82 C81 O88 Li2 -40.7(3) . . . . ?
C87 C88 O88 C81 77.8(3) . . . . ?
C87 C88 O88 Li2 -48.1(2) . . . . ?
O76 Li2 O88 C81 97.42(18) . . . . ?
O86 Li2 O88 C81 -105.29(18) . . . . ?
O72 Li2 O88 C81 -149.9(3) . . . . ?
O82 Li2 O88 C81 13.24(19) . . . . ?
O74 Li2 O88 C81 55.9(4) . . . . ?
O78 Li2 O88 C81 171.08(17) . . . . ?
O84 Li2 O88 C81 -45.4(2) . . . . ?
O76 Li2 O88 C88 -136.41(14) . . . . ?
O86 Li2 O88 C88 20.88(15) . . . . ?
O72 Li2 O88 C88 -23.7(3) . . . . ?
O82 Li2 O88 C88 139.41(14) . . . . ?
O74 Li2 O88 C88 -178.0(3) . . . . ?
O78 Li2 O88 C88 -62.76(16) . . . . ?
O84 Li2 O88 C88 80.76(19) . . . . ?
