#------------------------------------------------------------------------------
#$Date: 2021-11-16 00:59:25 +0200 (Tue, 16 Nov 2021) $
#$Revision: 270662 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/92/7129244.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_7129244
loop_
_publ_author_name
'Guthardt, Robin'
'Blanckenberg, Johannes'
'Bruhn, Clemens'
'Siemeling, Ulrich'
_publ_section_title
;
 Planar-chiral 1,1’-diaminoferrocenes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05287J
_journal_year                    2021
_chemical_formula_moiety         'C60 H99 Fe3 Li9 N6 O3 Si6'
_chemical_formula_sum            'C60 H99 Fe3 Li9 N6 O3 Si6'
_chemical_formula_weight         1351.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-11-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-09-09 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                107.662(6)
_cell_angle_beta                 94.249(6)
_cell_angle_gamma                96.501(6)
_cell_formula_units_Z            2
_cell_length_a                   12.5721(8)
_cell_length_b                   16.4696(14)
_cell_length_c                   20.0781(16)
_cell_measurement_reflns_used    58006
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.90
_cell_measurement_theta_min      2.32
_cell_volume                     3910.0(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_details
;
 1593 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29514
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.010
_diffrn_reflns_theta_min         3.562
_diffrn_source                   Cu-Genix
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    5.590
_exptl_absorpt_correction_T_max  0.4053
_exptl_absorpt_correction_T_min  0.1202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_description       plate
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.924
_refine_diff_density_min         -1.338
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         14270
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0861P)²+9.2223P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1799
_refine_ls_wR_factor_ref         0.1860
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12715
_reflns_number_total             14270
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc05287j2.cif
_cod_data_source_block           sv0952a
_cod_database_code               7129244
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.468
_shelx_estimated_absorpt_t_min   0.335
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O3) = Uanis(C57)
Uanis(C58) = Uanis(C59)
3. Rigid body (RIGU) restrains
 C53
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0001
 C60, C59, C58, C57
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0001
4.a Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,
 H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B),
 C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21),
 C23(H23), C24(H24), C25(H25), C26(H26), C35(H35), C36(H36), C37(H37), C39(H39),
  C40(H40), C41(H41), C42(H42)
4.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,
 H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.28958(5) 0.90397(4) 0.44401(3) 0.03390(16) Uani 1 1 d . . . . .
Si1 Si -0.02199(9) 0.81142(9) 0.30018(7) 0.0519(3) Uani 1 1 d . . . . .
O1 O 0.2803(3) 1.0090(2) 0.22920(18) 0.0652(10) Uani 1 1 d . . . . .
N1 N 0.1026(3) 0.7950(2) 0.32664(18) 0.0379(7) Uani 1 1 d . . . . .
C1 C 0.1946(3) 0.8577(2) 0.3454(2) 0.0355(8) Uani 1 1 d . . . . .
Li1 Li 0.3339(7) 0.9179(5) 0.2580(4) 0.0526(19) Uani 1 1 d . . . . .
Fe2 Fe 0.24344(6) 0.67205(4) 0.10169(3) 0.04326(18) Uani 1 1 d . . . . .
Si2 Si 0.03189(10) 0.77904(9) 0.54854(7) 0.0504(3) Uani 1 1 d . . . . .
O2 O 0.1627(4) 0.3519(2) 0.06680(18) 0.0731(12) Uani 1 1 d . . . . .
N2 N 0.1441(3) 0.7732(2) 0.50545(18) 0.0414(8) Uani 1 1 d . . . . .
C2 C 0.3033(3) 0.8346(2) 0.33803(19) 0.0317(8) Uani 1 1 d . . . . .
Li2 Li 0.1529(7) 0.4619(5) 0.1325(4) 0.0474(17) Uani 1 1 d . . . . .
Fe3 Fe 0.26233(5) 0.49193(4) 0.35840(3) 0.03570(16) Uani 1 1 d . . . . .
Si3 Si 0.50987(10) 0.55211(8) 0.15907(6) 0.0468(3) Uani 1 1 d . . . . .
O3 O 0.3082(3) 0.7048(2) 0.60795(17) 0.0568(7) Uani 1 1 d . . . . .
N3 N 0.4055(3) 0.6019(2) 0.19414(17) 0.0383(7) Uani 1 1 d . . . . .
C3 C 0.3747(3) 0.9161(3) 0.3656(2) 0.0381(9) Uani 1 1 d . . . . .
H3 H 0.4511 0.9221 0.3683 0.046 Uiso 1 1 calc R . . . .
Li3 Li 0.2308(6) 0.6842(5) 0.5154(4) 0.0475(17) Uani 1 1 d . . . . .
Si4 Si 0.54342(10) 0.87805(8) 0.19388(7) 0.0463(3) Uani 1 1 d . . . . .
N4 N 0.4128(3) 0.8369(2) 0.19161(17) 0.0390(7) Uani 1 1 d . . . . .
C4 C 0.3137(3) 0.9860(3) 0.3882(2) 0.0430(9) Uani 1 1 d . . . . .
H4 H 0.3420 1.0454 0.4068 0.052 Uiso 1 1 calc R . . . .
Li4 Li 0.1397(6) 0.7410(5) 0.4009(4) 0.0437(16) Uani 1 1 d . . . . .
Si5 Si 0.56459(9) 0.68251(8) 0.43914(6) 0.0428(3) Uani 1 1 d . . . . .
N5 N 0.4399(2) 0.6582(2) 0.39203(17) 0.0334(7) Uani 1 1 d . . . . .
C5 C 0.2025(3) 0.9501(3) 0.3776(2) 0.0416(9) Uani 1 1 d . . . . .
H5 H 0.1438 0.9813 0.3895 0.050 Uiso 1 1 calc R . . . .
Li5 Li 0.3879(6) 0.7333(5) 0.2257(4) 0.0468(17) Uani 1 1 d . . . . .
Si6 Si -0.03529(11) 0.41824(9) 0.21537(7) 0.0521(3) Uani 1 1 d . . . . .
N6 N 0.0997(3) 0.4497(2) 0.21957(18) 0.0434(8) Uani 1 1 d . . . . .
C6 C 0.2247(3) 0.8433(3) 0.5169(2) 0.0396(9) Uani 1 1 d . . . . .
Li6 Li 0.1656(6) 0.5749(5) 0.2712(4) 0.0417(15) Uani 1 1 d . . . . .
C7 C 0.3374(3) 0.8368(3) 0.5092(2) 0.0388(9) Uani 1 1 d . . . . .
H7 H 0.3665 0.7845 0.4929 0.047 Uiso 1 1 calc R . . . .
Li7 Li 0.3507(6) 0.7428(5) 0.3811(4) 0.0403(15) Uani 1 1 d . . . . .
C8 C 0.3981(3) 0.9209(3) 0.5298(2) 0.0414(9) Uani 1 1 d . . . . .
H8 H 0.4741 0.9344 0.5320 0.050 Uiso 1 1 calc R . . . .
C9 C 0.3232(4) 0.9807(3) 0.5464(2) 0.0489(11) Uani 1 1 d . . . . .
H9 H 0.3403 1.0416 0.5616 0.059 Uiso 1 1 calc R . . . .
Li9 Li 0.4014(6) 0.5950(5) 0.2915(4) 0.0440(16) Uani 1 1 d . . . . .
C10 C 0.2182(4) 0.9334(3) 0.5363(2) 0.0454(10) Uani 1 1 d . . . . .
H10 H 0.1533 0.9580 0.5417 0.055 Uiso 1 1 calc R . . . .
C11 C -0.0306(7) 0.8233(8) 0.2112(4) 0.131(4) Uani 1 1 d . . . . .
H11A H -0.0047 0.8830 0.2148 0.196 Uiso 1 1 calc GR . . . .
H11B H -0.1056 0.8081 0.1897 0.196 Uiso 1 1 calc GR . . . .
H11C H 0.0141 0.7850 0.1820 0.196 Uiso 1 1 calc GR . . . .
C12 C -0.0758(4) 0.9055(4) 0.3579(3) 0.0636(14) Uani 1 1 d . . . . .
H12A H -0.0558 0.9109 0.4073 0.095 Uiso 1 1 calc GR . . . .
H12B H -0.1545 0.8972 0.3480 0.095 Uiso 1 1 calc GR . . . .
H12C H -0.0455 0.9580 0.3486 0.095 Uiso 1 1 calc GR . . . .
C13 C -0.1127(4) 0.7119(4) 0.2940(5) 0.103(3) Uani 1 1 d . . . . .
H13A H -0.0825 0.6617 0.2663 0.155 Uiso 1 1 calc GR . . . .
H13B H -0.1838 0.7131 0.2710 0.155 Uiso 1 1 calc GR . . . .
H13C H -0.1198 0.7083 0.3413 0.155 Uiso 1 1 calc GR . . . .
C14 C -0.0681(4) 0.8431(4) 0.5240(3) 0.0660(14) Uani 1 1 d . . . . .
H14A H -0.0346 0.9031 0.5349 0.099 Uiso 1 1 calc GR . . . .
H14B H -0.1300 0.8409 0.5507 0.099 Uiso 1 1 calc GR . . . .
H14C H -0.0924 0.8192 0.4735 0.099 Uiso 1 1 calc GR . . . .
C15 C -0.0367(5) 0.6660(4) 0.5277(3) 0.0692(16) Uani 1 1 d . . . . .
H15A H -0.0636 0.6433 0.4776 0.104 Uiso 1 1 calc GR . . . .
H15B H -0.0973 0.6653 0.5557 0.104 Uiso 1 1 calc GR . . . .
H15C H 0.0146 0.6302 0.5389 0.104 Uiso 1 1 calc GR . . . .
C16 C 0.0620(5) 0.8249(5) 0.6475(3) 0.0745(17) Uani 1 1 d . . . . .
H16A H 0.1024 0.7867 0.6652 0.112 Uiso 1 1 calc GR . . . .
H16B H -0.0058 0.8298 0.6687 0.112 Uiso 1 1 calc GR . . . .
H16C H 0.1050 0.8820 0.6601 0.112 Uiso 1 1 calc GR . . . .
C17 C 0.3062(3) 0.5903(2) 0.1543(2) 0.0365(8) Uani 1 1 d . . . . .
C18 C 0.2104(3) 0.6210(3) 0.1838(2) 0.0399(9) Uani 1 1 d . . . . .
C19 C 0.1268(4) 0.5951(3) 0.1241(2) 0.0457(10) Uani 1 1 d . . . . .
C20 C 0.1681(4) 0.5514(3) 0.0613(2) 0.0463(10) Uani 1 1 d . . . . .
H20 H 0.1284 0.5270 0.0160 0.056 Uiso 1 1 calc R . . . .
C21 C 0.2800(4) 0.5506(3) 0.0784(2) 0.0444(10) Uani 1 1 d . . . . .
H21 H 0.3290 0.5282 0.0460 0.053 Uiso 1 1 calc R . . . .
C22 C 0.3405(4) 0.7970(3) 0.1319(2) 0.0446(10) Uani 1 1 d . . . . .
C23 C 0.2269(4) 0.8001(3) 0.1289(4) 0.0712(17) Uani 1 1 d . . . . .
H23 H 0.1904 0.8288 0.1670 0.085 Uiso 1 1 calc R . . . .
C24 C 0.1777(7) 0.7535(5) 0.0600(6) 0.109(3) Uani 1 1 d . . . . .
H24 H 0.1033 0.7469 0.0438 0.131 Uiso 1 1 calc R . . . .
C25 C 0.2576(8) 0.7192(5) 0.0202(4) 0.104(3) Uani 1 1 d . . . . .
H25 H 0.2474 0.6856 -0.0281 0.125 Uiso 1 1 calc R . . . .
C26 C 0.3561(5) 0.7431(3) 0.0641(2) 0.0642(15) Uani 1 1 d . . . . .
H26 H 0.4229 0.7258 0.0505 0.077 Uiso 1 1 calc R . . . .
C27 C 0.4743(5) 0.4326(3) 0.1138(3) 0.0593(12) Uani 1 1 d . . . . .
H27A H 0.4651 0.4032 0.1492 0.089 Uiso 1 1 calc GR . . . .
H27B H 0.5322 0.4113 0.0863 0.089 Uiso 1 1 calc GR . . . .
H27C H 0.4070 0.4212 0.0825 0.089 Uiso 1 1 calc GR . . . .
C28 C 0.6133(4) 0.5619(4) 0.2349(3) 0.0656(14) Uani 1 1 d . . . . .
H28A H 0.6348 0.6228 0.2620 0.098 Uiso 1 1 calc GR . . . .
H28B H 0.6766 0.5368 0.2169 0.098 Uiso 1 1 calc GR . . . .
H28C H 0.5824 0.5311 0.2654 0.098 Uiso 1 1 calc GR . . . .
C29 C 0.5753(5) 0.5957(4) 0.0940(3) 0.0744(17) Uani 1 1 d . . . . .
H29A H 0.5260 0.5809 0.0506 0.112 Uiso 1 1 calc GR . . . .
H29B H 0.6417 0.5707 0.0836 0.112 Uiso 1 1 calc GR . . . .
H29C H 0.5927 0.6585 0.1138 0.112 Uiso 1 1 calc GR . . . .
C30 C 0.6346(5) 0.8300(5) 0.2434(4) 0.093(2) Uani 1 1 d . . . . .
H30A H 0.6106 0.8357 0.2898 0.140 Uiso 1 1 calc GR . . . .
H30B H 0.7082 0.8601 0.2493 0.140 Uiso 1 1 calc GR . . . .
H30C H 0.6330 0.7690 0.2174 0.140 Uiso 1 1 calc GR . . . .
C31 C 0.5903(6) 0.8714(5) 0.1070(3) 0.093(2) Uani 1 1 d . . . . .
H31A H 0.6021 0.8123 0.0831 0.140 Uiso 1 1 calc GR . . . .
H31B H 0.6579 0.9105 0.1139 0.140 Uiso 1 1 calc GR . . . .
H31C H 0.5356 0.8881 0.0783 0.140 Uiso 1 1 calc GR . . . .
C32 C 0.5652(5) 0.9958(4) 0.2465(3) 0.0728(16) Uani 1 1 d . . . . .
H32A H 0.5343 1.0286 0.2184 0.109 Uiso 1 1 calc GR . . . .
H32B H 0.6426 1.0159 0.2589 0.109 Uiso 1 1 calc GR . . . .
H32C H 0.5300 1.0041 0.2895 0.109 Uiso 1 1 calc GR . . . .
C33 C 0.3486(3) 0.6164(2) 0.40980(19) 0.0334(8) Uani 1 1 d . . . . .
Li8 Li 0.1911(6) 0.7332(5) 0.2604(5) 0.0512(19) Uani 1 1 d . . . . .
C34 C 0.2384(3) 0.6222(2) 0.38189(19) 0.0344(8) Uani 1 1 d . . . . .
C35 C 0.1699(4) 0.5713(3) 0.4145(2) 0.0431(10) Uani 1 1 d . . . . .
H35 H 0.0934 0.5626 0.4074 0.052 Uiso 1 1 calc R . . . .
C36 C 0.2327(4) 0.5359(3) 0.4590(2) 0.0452(10) Uani 1 1 d . . . . .
H36 H 0.2056 0.5011 0.4858 0.054 Uiso 1 1 calc R . . . .
C37 C 0.3437(4) 0.5629(3) 0.4551(2) 0.0416(9) Uani 1 1 d . . . . .
H37 H 0.4037 0.5483 0.4783 0.050 Uiso 1 1 calc R . . . .
C38 C 0.1766(4) 0.4216(2) 0.2582(2) 0.0406(9) Uani 1 1 d . . . . .
C39 C 0.1635(4) 0.3771(3) 0.3091(2) 0.0463(10) Uani 1 1 d . . . . .
H39 H 0.0965 0.3593 0.3230 0.056 Uiso 1 1 calc R . . . .
C40 C 0.2660(4) 0.3636(3) 0.3357(2) 0.0530(11) Uani 1 1 d . . . . .
H40 H 0.2787 0.3353 0.3696 0.064 Uiso 1 1 calc R . . . .
C41 C 0.3457(4) 0.3998(3) 0.3027(2) 0.0520(11) Uani 1 1 d . . . . .
H41 H 0.4213 0.4000 0.3100 0.062 Uiso 1 1 calc R . . . .
C42 C 0.2904(4) 0.4365(3) 0.2558(2) 0.0444(10) Uani 1 1 d . . . . .
H42 H 0.3244 0.4662 0.2274 0.053 Uiso 1 1 calc R . . . .
C43 C 0.6406(4) 0.5890(4) 0.4280(3) 0.0603(13) Uani 1 1 d . . . . .
H43A H 0.5959 0.5420 0.4376 0.090 Uiso 1 1 calc GR . . . .
H43B H 0.7068 0.6066 0.4609 0.090 Uiso 1 1 calc GR . . . .
H43C H 0.6591 0.5693 0.3797 0.090 Uiso 1 1 calc GR . . . .
C44 C 0.6414(4) 0.7672(4) 0.4102(4) 0.0682(15) Uani 1 1 d . . . . .
H44A H 0.6568 0.7421 0.3616 0.102 Uiso 1 1 calc GR . . . .
H44B H 0.7093 0.7900 0.4410 0.102 Uiso 1 1 calc GR . . . .
H44C H 0.5985 0.8139 0.4127 0.102 Uiso 1 1 calc GR . . . .
C45 C 0.5664(4) 0.7310(4) 0.5371(3) 0.0633(14) Uani 1 1 d . . . . .
H45A H 0.5389 0.7863 0.5475 0.095 Uiso 1 1 calc GR . . . .
H45B H 0.6405 0.7399 0.5598 0.095 Uiso 1 1 calc GR . . . .
H45C H 0.5208 0.6919 0.5551 0.095 Uiso 1 1 calc GR . . . .
C46 C -0.0732(5) 0.2987(4) 0.1860(3) 0.0762(17) Uani 1 1 d . . . . .
H46A H -0.0501 0.2738 0.1394 0.114 Uiso 1 1 calc GR . . . .
H46B H -0.1515 0.2845 0.1834 0.114 Uiso 1 1 calc GR . . . .
H46C H -0.0377 0.2751 0.2196 0.114 Uiso 1 1 calc GR . . . .
C47 C -0.1047(4) 0.4579(4) 0.1479(3) 0.0648(14) Uani 1 1 d . . . . .
H47A H -0.0875 0.5207 0.1616 0.097 Uiso 1 1 calc GR . . . .
H47B H -0.1828 0.4417 0.1449 0.097 Uiso 1 1 calc GR . . . .
H47C H -0.0801 0.4320 0.1020 0.097 Uiso 1 1 calc GR . . . .
C48 C -0.0951(5) 0.4641(5) 0.2997(3) 0.0742(17) Uani 1 1 d . . . . .
H48A H -0.0688 0.4386 0.3348 0.111 Uiso 1 1 calc GR . . . .
H48B H -0.1738 0.4510 0.2910 0.111 Uiso 1 1 calc GR . . . .
H48C H -0.0738 0.5267 0.3173 0.111 Uiso 1 1 calc GR . . . .
C49 C 0.2427(8) 1.0863(5) 0.2703(4) 0.104(3) Uani 1 1 d . . . . .
H49A H 0.3005 1.1224 0.3069 0.125 Uiso 1 1 calc R . . . .
H49B H 0.1799 1.0716 0.2936 0.125 Uiso 1 1 calc R . . . .
C50 C 0.2116(8) 1.1331(4) 0.2207(4) 0.098(3) Uani 1 1 d . . . . .
H50A H 0.1354 1.1146 0.2003 0.117 Uiso 1 1 calc R . . . .
H50B H 0.2234 1.1962 0.2441 0.117 Uiso 1 1 calc R . . . .
C51 C 0.2853(9) 1.1075(5) 0.1668(5) 0.121(3) Uani 1 1 d . . . . .
H51A H 0.3574 1.1422 0.1825 0.145 Uiso 1 1 calc R . . . .
H51B H 0.2567 1.1142 0.1218 0.145 Uiso 1 1 calc R . . . .
C52 C 0.2905(6) 1.0136(4) 0.1590(3) 0.0751(17) Uani 1 1 d . . . . .
H52A H 0.2309 0.9758 0.1249 0.090 Uiso 1 1 calc R . . . .
H52B H 0.3600 0.9969 0.1434 0.090 Uiso 1 1 calc R . . . .
C53 C 0.1830(7) 0.2780(4) 0.0883(4) 0.096(3) Uani 1 1 d . U . . .
H53A H 0.2383 0.2955 0.1296 0.115 Uiso 1 1 calc R . . . .
H53B H 0.1162 0.2509 0.1007 0.115 Uiso 1 1 calc R . . . .
C54 C 0.2206(10) 0.2191(7) 0.0286(4) 0.147(5) Uani 1 1 d . . . . .
H54A H 0.1971 0.1587 0.0260 0.176 Uiso 1 1 calc R . . . .
H54B H 0.3002 0.2291 0.0315 0.176 Uiso 1 1 calc R . . . .
C55 C 0.1708(9) 0.2382(5) -0.0331(4) 0.137(4) Uani 1 1 d . . . . .
H55A H 0.2166 0.2255 -0.0720 0.165 Uiso 1 1 calc R . . . .
H55B H 0.0988 0.2036 -0.0499 0.165 Uiso 1 1 calc R . . . .
C56 C 0.1621(6) 0.3290(4) -0.0083(3) 0.0777(19) Uani 1 1 d . . . . .
H56A H 0.2236 0.3628 -0.0204 0.093 Uiso 1 1 calc R . . . .
H56B H 0.0944 0.3403 -0.0300 0.093 Uiso 1 1 calc R . . . .
C57 C 0.3413(5) 0.6399(3) 0.6370(2) 0.0568(7) Uani 1 1 d . U . . .
H57A H 0.4039 0.6164 0.6152 0.068 Uiso 1 1 calc R . . A .
H57B H 0.2816 0.5921 0.6289 0.068 Uiso 1 1 calc R . . A .
C58 C 0.3709(7) 0.6856(4) 0.7148(3) 0.0846(13) Uani 1 1 d . U . B 1
H58A H 0.3302 0.6554 0.7428 0.101 Uiso 1 1 calc R . . B 1
H58B H 0.4490 0.6885 0.7281 0.101 Uiso 1 1 calc R . . B 1
C59 C 0.3412(7) 0.7738(4) 0.7265(3) 0.0846(13) Uani 1 1 d . U . B 1
H59A H 0.2682 0.7767 0.7416 0.101 Uiso 1 1 calc R . . B 1
H59B H 0.3933 0.8172 0.7629 0.101 Uiso 1 1 calc R . . B 1
C60 C 0.3444(5) 0.7889(3) 0.6583(3) 0.0634(12) Uani 1 1 d . U . . .
H60A H 0.2957 0.8305 0.6536 0.076 Uiso 1 1 calc R . . B 1
H60B H 0.4185 0.8110 0.6523 0.076 Uiso 1 1 calc R . . B 1
H19 H 0.051(4) 0.607(3) 0.128(3) 0.056(14) Uiso 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 0.0181 0.0091 '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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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
C1 Fe1 C2 40.56(14) . . ?
C1 Fe1 Li4 57.84(18) . . ?
C1 Fe1 C6 110.80(16) . . ?
C1 Fe1 Li7 76.02(18) . . ?
C2 Fe1 Li4 70.64(17) . . ?
C2 Fe1 C6 122.83(15) . . ?
C2 Fe1 Li7 47.62(18) . . ?
C3 Fe1 C1 68.17(15) . . ?
C3 Fe1 C2 41.12(14) . . ?
C3 Fe1 Li4 111.75(18) . . ?
C3 Fe1 C5 69.53(17) . . ?
C3 Fe1 C6 157.04(16) . . ?
C3 Fe1 C7 121.47(16) . . ?
C3 Fe1 Li7 73.65(18) . . ?
C3 Fe1 C8 107.07(16) . . ?
C3 Fe1 C9 124.49(17) . . ?
C3 Fe1 C10 161.66(17) . . ?
C4 Fe1 C1 68.81(16) . . ?
C4 Fe1 C2 70.09(16) . . ?
C4 Fe1 C3 41.74(17) . . ?
C4 Fe1 Li4 126.64(19) . . ?
C4 Fe1 C5 41.35(16) . . ?
C4 Fe1 C6 160.99(17) . . ?
C4 Fe1 C7 154.43(16) . . ?
C4 Fe1 Li7 113.70(19) . . ?
C4 Fe1 C8 117.43(17) . . ?
C4 Fe1 C9 104.09(19) . . ?
C4 Fe1 C10 123.28(18) . . ?
C5 Fe1 C1 40.87(15) . . ?
C5 Fe1 C2 69.67(16) . . ?
C5 Fe1 Li4 91.29(19) . . ?
C5 Fe1 C6 125.78(17) . . ?
C5 Fe1 C7 164.14(17) . . ?
C5 Fe1 Li7 114.74(19) . . ?
C5 Fe1 C8 151.96(17) . . ?
C5 Fe1 C9 116.87(19) . . ?
C5 Fe1 C10 105.90(19) . . ?
C6 Fe1 Li4 56.00(18) . . ?
C6 Fe1 Li7 83.78(18) . . ?
C7 Fe1 C1 128.98(15) . . ?
C7 Fe1 C2 110.20(15) . . ?
C7 Fe1 Li4 74.23(19) . . ?
C7 Fe1 C6 40.09(16) . . ?
C7 Fe1 Li7 62.63(18) . . ?
C7 Fe1 C10 67.29(18) . . ?
Li7 Fe1 Li4 56.2(2) . . ?
C8 Fe1 C1 165.52(16) . . ?
C8 Fe1 C2 127.00(16) . . ?
C8 Fe1 Li4 114.80(19) . . ?
C8 Fe1 C6 67.90(16) . . ?
C8 Fe1 C7 40.76(16) . . ?
C8 Fe1 Li7 89.55(19) . . ?
C8 Fe1 C10 68.16(18) . . ?
C9 Fe1 C1 153.27(18) . . ?
C9 Fe1 C2 163.33(17) . . ?
C9 Fe1 Li4 122.6(2) . . ?
C9 Fe1 C6 67.28(17) . . ?
C9 Fe1 C7 67.99(18) . . ?
C9 Fe1 Li7 128.4(2) . . ?
C9 Fe1 C8 40.75(18) . . ?
C9 Fe1 C10 40.45(18) . . ?
C10 Fe1 C1 120.70(17) . . ?
C10 Fe1 C2 155.58(16) . . ?
C10 Fe1 Li4 85.73(19) . . ?
C10 Fe1 C6 39.38(16) . . ?
C10 Fe1 Li7 122.92(19) . . ?
N1 Si1 C11 112.0(3) . . ?
N1 Si1 C12 116.8(2) . . ?
N1 Si1 C13 105.5(3) . . ?
N1 Si1 Li8 31.37(19) . . ?
C11 Si1 C12 106.3(4) . . ?
C11 Si1 C13 107.0(5) . . ?
C11 Si1 Li8 85.0(3) . . ?
C12 Si1 Li8 143.9(2) . . ?
C13 Si1 C12 108.8(3) . . ?
C13 Si1 Li8 99.8(2) . . ?
C49 O1 Li1 130.1(4) . . ?
C49 O1 C52 108.8(4) . . ?
C52 O1 Li1 120.3(4) . . ?
Si1 N1 Li4 126.3(3) . . ?
Si1 N1 Li8 121.3(3) . . ?
C1 N1 Si1 124.8(3) . . ?
C1 N1 Li4 95.3(3) . . ?
C1 N1 Li8 82.5(3) . . ?
Li8 N1 Li4 95.4(4) . . ?
Fe1 C1 Li4 77.8(2) . . ?
Fe1 C1 Li8 128.5(3) . . ?
N1 C1 Fe1 126.4(3) . . ?
N1 C1 C2 121.8(3) . . ?
N1 C1 Li4 51.4(3) . . ?
N1 C1 C5 129.1(3) . . ?
N1 C1 Li8 58.8(3) . . ?
C2 C1 Fe1 70.0(2) . . ?
C2 C1 Li4 92.8(3) . . ?
C2 C1 Li8 69.0(3) . . ?
C5 C1 Fe1 66.8(2) . . ?
C5 C1 C2 109.0(3) . . ?
C5 C1 Li4 127.3(3) . . ?
C5 C1 Li8 157.9(4) . . ?
Li8 C1 Li4 74.5(3) . . ?
O1 Li1 C2 141.4(4) . . ?
O1 Li1 C3 127.6(4) . . ?
O1 Li1 Si4 109.7(3) . . ?
O1 Li1 N4 118.3(4) . . ?
O1 Li1 C4 94.6(3) . . ?
O1 Li1 Li5 151.7(4) . . ?
O1 Li1 C22 101.7(3) . . ?
O1 Li1 Li8 127.2(4) . . ?
C2 Li1 Si4 108.5(3) . . ?
C2 Li1 C4 56.7(2) . . ?
C2 Li1 Li5 58.1(2) . . ?
C2 Li1 C22 104.1(3) . . ?
C2 Li1 Li8 40.3(2) . . ?
C3 Li1 C2 36.17(18) . . ?
C3 Li1 Si4 101.3(3) . . ?
C3 Li1 C4 34.06(18) . . ?
C3 Li1 Li5 80.4(3) . . ?
C3 Li1 C22 130.7(4) . . ?
C3 Li1 Li8 76.5(3) . . ?
Si4 Li1 Li5 61.9(2) . . ?
Si4 Li1 Li8 109.1(3) . . ?
N4 Li1 C2 97.8(3) . . ?
N4 Li1 C3 110.1(4) . . ?
N4 Li1 Si4 30.75(17) . . ?
N4 Li1 C4 143.8(4) . . ?
N4 Li1 Li5 40.4(2) . . ?
N4 Li1 C22 29.36(18) . . ?
N4 Li1 Li8 82.4(3) . . ?
C4 Li1 Si4 126.8(3) . . ?
C4 Li1 Li5 112.1(3) . . ?
C4 Li1 C22 160.8(4) . . ?
C4 Li1 Li8 89.6(3) . . ?
Li5 Li1 Li8 47.7(2) . . ?
C22 Li1 Si4 56.50(18) . . ?
C22 Li1 Li5 50.4(2) . . ?
C22 Li1 Li8 72.4(2) . . ?
Li5 Fe2 Li8 51.4(2) . . ?
C17 Fe2 Li5 56.57(18) . . ?
C17 Fe2 C22 111.84(16) . . ?
C17 Fe2 Li8 71.49(19) . . ?
C18 Fe2 Li5 62.86(19) . . ?
C18 Fe2 C17 40.14(15) . . ?
C18 Fe2 C22 116.45(16) . . ?
C18 Fe2 Li8 39.88(19) . . ?
C19 Fe2 Li5 104.1(2) . . ?
C19 Fe2 C17 67.98(17) . . ?
C19 Fe2 C18 41.47(17) . . ?
C19 Fe2 C20 41.60(19) . . ?
C19 Fe2 C21 69.60(19) . . ?
C19 Fe2 C22 147.48(19) . . ?
C19 Fe2 C23 116.3(2) . . ?
C19 Fe2 C24 109.4(3) . . ?
C19 Fe2 C25 132.8(3) . . ?
C19 Fe2 C26 172.05(18) . . ?
C19 Fe2 Li8 65.30(19) . . ?
C20 Fe2 Li5 124.7(2) . . ?
C20 Fe2 C17 68.89(17) . . ?
C20 Fe2 C18 70.33(17) . . ?
C20 Fe2 C21 41.53(19) . . ?
C20 Fe2 C22 170.89(19) . . ?
C20 Fe2 C23 145.7(2) . . ?
C20 Fe2 C24 112.5(2) . . ?
C20 Fe2 C25 106.7(2) . . ?
C20 Fe2 C26 131.7(2) . . ?
C20 Fe2 Li8 105.06(19) . . ?
C21 Fe2 Li5 93.6(2) . . ?
C21 Fe2 C17 41.07(16) . . ?
C21 Fe2 C18 69.80(16) . . ?
C21 Fe2 C22 133.11(19) . . ?
C21 Fe2 C23 172.7(2) . . ?
C21 Fe2 C26 108.0(2) . . ?
C21 Fe2 Li8 108.68(19) . . ?
C22 Fe2 Li5 58.26(19) . . ?
C22 Fe2 Li8 83.48(19) . . ?
C23 Fe2 Li5 81.0(2) . . ?
C23 Fe2 C17 135.5(2) . . ?
C23 Fe2 C18 111.4(2) . . ?
C23 Fe2 C22 39.7(2) . . ?
C23 Fe2 C26 66.8(3) . . ?
C23 Fe2 Li8 71.7(3) . . ?
C24 Fe2 Li5 121.0(3) . . ?
C24 Fe2 C17 174.7(4) . . ?
C24 Fe2 C18 134.9(4) . . ?
C24 Fe2 C21 143.1(3) . . ?
C24 Fe2 C22 67.7(2) . . ?
C24 Fe2 C23 40.9(3) . . ?
C24 Fe2 C25 40.5(4) . . ?
C24 Fe2 C26 67.7(3) . . ?
C24 Fe2 Li8 103.3(4) . . ?
C25 Fe2 Li5 122.4(2) . . ?
C25 Fe2 C17 144.6(4) . . ?
C25 Fe2 C18 173.8(3) . . ?
C25 Fe2 C21 111.9(3) . . ?
C25 Fe2 C22 67.2(2) . . ?
C25 Fe2 C23 67.8(4) . . ?
C25 Fe2 C26 40.3(3) . . ?
C25 Fe2 Li8 139.4(3) . . ?
C26 Fe2 Li5 83.5(2) . . ?
C26 Fe2 C17 115.5(2) . . ?
C26 Fe2 C18 145.65(19) . . ?
C26 Fe2 C22 39.31(18) . . ?
C26 Fe2 Li8 122.28(19) . . ?
N2 Si2 Li3 35.09(19) . . ?
N2 Si2 C14 116.1(2) . . ?
N2 Si2 C15 106.4(2) . . ?
N2 Si2 C16 113.8(2) . . ?
C14 Si2 Li3 149.5(2) . . ?
C14 Si2 C15 107.6(3) . . ?
C14 Si2 C16 105.1(3) . . ?
C15 Si2 Li3 81.5(2) . . ?
C15 Si2 C16 107.3(3) . . ?
C16 Si2 Li3 99.4(2) . . ?
C53 O2 Li2 122.9(4) . . ?
C56 O2 Li2 128.4(4) . . ?
C56 O2 C53 108.5(4) . . ?
Si2 N2 Li3 115.1(3) . . ?
Si2 N2 Li4 123.7(3) . . ?
Li3 N2 Li4 95.5(3) . . ?
C6 N2 Si2 123.0(3) . . ?
C6 N2 Li3 100.8(3) . . ?
C6 N2 Li4 93.1(3) . . ?
Fe1 C2 Li1 117.1(2) . . ?
Fe1 C2 Li5 158.7(2) . . ?
Fe1 C2 Li8 130.6(3) . . ?
C1 C2 Fe1 69.4(2) . . ?
C1 C2 Li1 91.4(3) . . ?
C1 C2 Li5 131.0(3) . . ?
C1 C2 Li7 119.0(3) . . ?
C1 C2 Li8 72.2(3) . . ?
Li1 C2 Li5 72.8(3) . . ?
C3 C2 Fe1 65.6(2) . . ?
C3 C2 C1 104.7(3) . . ?
C3 C2 Li1 62.9(3) . . ?
C3 C2 Li5 107.9(3) . . ?
C3 C2 Li7 112.0(3) . . ?
C3 C2 Li8 156.4(4) . . ?
Li7 C2 Fe1 83.5(2) . . ?
Li7 C2 Li1 148.6(3) . . ?
Li7 C2 Li5 80.5(3) . . ?
Li7 C2 Li8 88.8(3) . . ?
Li8 C2 Li1 93.5(3) . . ?
Li8 C2 Li5 63.2(3) . . ?
O2 Li2 Si6 102.3(3) . . ?
O2 Li2 N6 111.1(4) . . ?
O2 Li2 Li6 151.7(4) . . ?
O2 Li2 C17 120.6(4) . . ?
O2 Li2 C18 151.9(4) . . ?
O2 Li2 C19 135.2(4) . . ?
O2 Li2 C20 101.6(3) . . ?
O2 Li2 C21 96.5(3) . . ?
N6 Li2 Si6 29.20(16) . . ?
N6 Li2 Li6 46.6(2) . . ?
N6 Li2 C17 113.7(3) . . ?
N6 Li2 C18 94.2(3) . . ?
N6 Li2 C19 109.2(4) . . ?
N6 Li2 C20 144.5(4) . . ?
N6 Li2 C21 146.5(4) . . ?
Li6 Li2 Si6 66.2(2) . . ?
C17 Li2 Si6 135.0(3) . . ?
C17 Li2 Li6 69.4(2) . . ?
C18 Li2 Si6 105.7(3) . . ?
C18 Li2 Li6 48.3(2) . . ?
C18 Li2 C17 33.05(16) . . ?
C18 Li2 C21 55.7(2) . . ?
C19 Li2 Si6 103.2(3) . . ?
C19 Li2 Li6 73.0(3) . . ?
C19 Li2 C17 55.7(2) . . ?
C19 Li2 C18 34.96(18) . . ?
C19 Li2 C20 35.4(2) . . ?
C19 Li2 C21 55.9(2) . . ?
C20 Li2 Si6 130.9(3) . . ?
C20 Li2 Li6 105.2(3) . . ?
C20 Li2 C17 56.0(2) . . ?
C20 Li2 C18 58.3(2) . . ?
C20 Li2 C21 33.41(18) . . ?
C21 Li2 Si6 158.8(3) . . ?
C21 Li2 Li6 100.8(3) . . ?
C21 Li2 C17 32.85(15) . . ?
Li6 Fe3 Li9 60.8(2) . . ?
C33 Fe3 Li6 83.39(17) . . ?
C33 Fe3 Li9 54.48(17) . . ?
C33 Fe3 C38 138.32(15) . . ?
C34 Fe3 Li6 50.79(17) . . ?
C34 Fe3 Li9 64.97(17) . . ?
C34 Fe3 C33 40.92(15) . . ?
C34 Fe3 C38 108.40(16) . . ?
C35 Fe3 Li6 71.7(2) . . ?
C35 Fe3 Li9 106.43(19) . . ?
C35 Fe3 C33 68.02(16) . . ?
C35 Fe3 C34 41.46(15) . . ?
C35 Fe3 C36 42.25(19) . . ?
C35 Fe3 C37 69.41(18) . . ?
C35 Fe3 C38 109.45(18) . . ?
C35 Fe3 C39 106.27(18) . . ?
C35 Fe3 C40 132.95(19) . . ?
C35 Fe3 C41 173.61(19) . . ?
C35 Fe3 C42 140.64(19) . . ?
C36 Fe3 Li6 113.5(2) . . ?
C36 Fe3 Li9 123.11(18) . . ?
C36 Fe3 C33 68.70(16) . . ?
C36 Fe3 C34 71.14(16) . . ?
C36 Fe3 C37 41.16(17) . . ?
C36 Fe3 C38 138.58(18) . . ?
C36 Fe3 C39 109.00(17) . . ?
C36 Fe3 C40 106.92(18) . . ?
C36 Fe3 C41 135.3(2) . . ?
C36 Fe3 C42 175.17(17) . . ?
C37 Fe3 Li6 120.23(18) . . ?
C37 Fe3 Li9 89.42(18) . . ?
C37 Fe3 C33 40.46(15) . . ?
C37 Fe3 C34 70.06(16) . . ?
C37 Fe3 C38 178.46(17) . . ?
C37 Fe3 C39 141.02(16) . . ?
C37 Fe3 C42 140.55(18) . . ?
C38 Fe3 Li6 58.26(18) . . ?
C38 Fe3 Li9 89.95(18) . . ?
C39 Fe3 Li6 92.52(19) . . ?
C39 Fe3 Li9 127.20(18) . . ?
C39 Fe3 C33 173.78(18) . . ?
C39 Fe3 C34 133.09(18) . . ?
C39 Fe3 C38 40.04(16) . . ?
C40 Fe3 Li6 126.7(2) . . ?
C40 Fe3 Li9 120.4(2) . . ?
C40 Fe3 C33 145.09(19) . . ?
C40 Fe3 C34 173.16(19) . . ?
C40 Fe3 C37 113.05(19) . . ?
C40 Fe3 C38 68.46(18) . . ?
C40 Fe3 C39 40.8(2) . . ?
C40 Fe3 C41 40.7(2) . . ?
C40 Fe3 C42 68.29(18) . . ?
C41 Fe3 Li6 111.1(2) . . ?
C41 Fe3 Li9 79.8(2) . . ?
C41 Fe3 C33 117.64(18) . . ?
C41 Fe3 C34 144.77(17) . . ?
C41 Fe3 C37 112.6(2) . . ?
C41 Fe3 C38 68.65(19) . . ?
C41 Fe3 C39 68.2(2) . . ?
C41 Fe3 C42 41.20(19) . . ?
C42 Fe3 Li6 70.03(19) . . ?
C42 Fe3 Li9 61.24(18) . . ?
C42 Fe3 C33 115.50(16) . . ?
C42 Fe3 C34 113.54(16) . . ?
C42 Fe3 C38 39.88(17) . . ?
C42 Fe3 C39 67.09(17) . . ?
N3 Si3 Li9 39.09(19) . . ?
N3 Si3 C27 114.5(2) . . ?
N3 Si3 C28 106.8(2) . . ?
N3 Si3 C29 115.5(2) . . ?
C27 Si3 Li9 107.3(2) . . ?
C28 Si3 Li9 72.0(2) . . ?
C28 Si3 C27 104.6(3) . . ?
C29 Si3 Li9 145.6(2) . . ?
C29 Si3 C27 105.6(3) . . ?
C29 Si3 C28 109.2(3) . . ?
C57 O3 Li3 126.3(4) . . ?
C60 O3 Li3 124.7(4) . . ?
C60 O3 C57 108.9(4) . . ?
Si3 N3 Li5 129.9(3) . . ?
Si3 N3 Li9 108.2(3) . . ?
Li9 N3 Li5 92.9(3) . . ?
C17 N3 Si3 121.2(3) . . ?
C17 N3 Li5 84.8(3) . . ?
C17 N3 Li9 116.2(3) . . ?
Fe1 C3 Li1 135.0(3) . . ?
C2 C3 Fe1 73.3(2) . . ?
C2 C3 Li1 80.9(3) . . ?
C4 C3 Fe1 69.1(2) . . ?
C4 C3 Li1 87.0(3) . . ?
C4 C3 C2 110.5(3) . . ?
Si2 Li3 Li7 109.0(3) . . ?
N2 Li3 Si2 29.84(16) . . ?
N2 Li3 Li4 42.6(2) . . ?
N2 Li3 C6 31.60(18) . . ?
N2 Li3 C7 62.0(2) . . ?
N2 Li3 Li7 79.7(3) . . ?
N2 Li3 C33 117.8(4) . . ?
N2 Li3 C34 93.3(3) . . ?
N2 Li3 C35 102.4(4) . . ?
N2 Li3 C36 137.3(4) . . ?
N2 Li3 C37 147.7(4) . . ?
O3 Li3 Si2 103.3(3) . . ?
O3 Li3 N2 116.2(4) . . ?
O3 Li3 Li4 153.0(4) . . ?
O3 Li3 C6 100.0(3) . . ?
O3 Li3 C7 89.8(3) . . ?
O3 Li3 Li7 122.4(3) . . ?
O3 Li3 C33 112.5(4) . . ?
O3 Li3 C34 144.7(4) . . ?
O3 Li3 C35 139.2(4) . . ?
O3 Li3 C36 103.4(4) . . ?
O3 Li3 C37 92.6(3) . . ?
Li4 Li3 Si2 65.4(2) . . ?
Li4 Li3 Li7 48.7(2) . . ?
C6 Li3 Si2 56.22(18) . . ?
C6 Li3 Li4 53.1(2) . . ?
C6 Li3 C7 31.16(15) . . ?
C6 Li3 Li7 64.2(2) . . ?
C6 Li3 C33 105.3(3) . . ?
C6 Li3 C37 134.8(3) . . ?
C7 Li3 Si2 87.2(2) . . ?
C7 Li3 Li4 66.0(2) . . ?
C7 Li3 Li7 47.12(18) . . ?
C33 Li3 Si2 142.5(3) . . ?
C33 Li3 Li4 77.5(2) . . ?
C33 Li3 C7 82.4(2) . . ?
C33 Li3 Li7 41.34(17) . . ?
C34 Li3 Si2 111.7(3) . . ?
C34 Li3 Li4 50.7(2) . . ?
C34 Li3 C6 95.8(3) . . ?
C34 Li3 C7 87.7(3) . . ?
C34 Li3 Li7 41.10(18) . . ?
C34 Li3 C33 32.40(15) . . ?
C34 Li3 C37 54.9(2) . . ?
C35 Li3 Si2 104.0(3) . . ?
C35 Li3 Li4 67.3(3) . . ?
C35 Li3 C6 120.3(4) . . ?
C35 Li3 C7 121.2(3) . . ?
C35 Li3 Li7 75.3(2) . . ?
C35 Li3 C33 54.0(2) . . ?
C35 Li3 C34 34.20(17) . . ?
C35 Li3 C36 35.9(2) . . ?
C35 Li3 C37 55.4(2) . . ?
C36 Li3 Si2 127.9(3) . . ?
C36 Li3 Li4 102.5(3) . . ?
C36 Li3 C6 153.6(4) . . ?
C36 Li3 C7 136.5(3) . . ?
C36 Li3 Li7 92.7(3) . . ?
C36 Li3 C33 54.2(2) . . ?
C36 Li3 C34 57.9(2) . . ?
C36 Li3 C37 32.78(18) . . ?
C37 Li3 Si2 158.9(3) . . ?
C37 Li3 Li4 105.3(3) . . ?
C37 Li3 C7 106.8(3) . . ?
C37 Li3 Li7 72.3(2) . . ?
C37 Li3 C33 31.41(15) . . ?
Li1 Si4 Li5 59.2(2) . . ?
N4 Si4 Li1 36.81(19) . . ?
N4 Si4 Li5 35.24(19) . . ?
N4 Si4 C30 111.1(3) . . ?
N4 Si4 C31 115.6(2) . . ?
N4 Si4 C32 109.3(2) . . ?
C30 Si4 Li1 114.8(3) . . ?
C30 Si4 Li5 76.4(3) . . ?
C30 Si4 C31 110.1(4) . . ?
C30 Si4 C32 103.9(3) . . ?
C31 Si4 Li1 133.9(3) . . ?
C31 Si4 Li5 125.3(3) . . ?
C31 Si4 C32 106.1(3) . . ?
C32 Si4 Li1 73.1(2) . . ?
C32 Si4 Li5 125.5(2) . . ?
Li1 N4 Li5 100.0(4) . . ?
Si4 N4 Li1 112.4(3) . . ?
Si4 N4 Li5 115.8(3) . . ?
C22 N4 Li1 106.0(4) . . ?
C22 N4 Si4 126.4(3) . . ?
C22 N4 Li5 91.6(3) . . ?
Fe1 C4 Li1 116.0(3) . . ?
C3 C4 Fe1 69.2(2) . . ?
C3 C4 Li1 58.9(3) . . ?
C5 C4 Fe1 70.2(2) . . ?
C5 C4 Li1 91.6(3) . . ?
C5 C4 C3 107.5(4) . . ?
Fe1 Li4 Li6 124.0(3) . . ?
N1 Li4 Fe1 76.4(2) . . ?
N1 Li4 C1 33.22(17) . . ?
N1 Li4 Li3 169.5(4) . . ?
N1 Li4 C6 115.5(4) . . ?
N1 Li4 Li6 85.3(3) . . ?
N1 Li4 Li7 95.1(3) . . ?
N1 Li4 Li8 41.2(2) . . ?
N1 Li4 C34 123.4(4) . . ?
C1 Li4 Fe1 44.36(15) . . ?
C1 Li4 Li3 136.3(3) . . ?
C1 Li4 Li6 98.6(3) . . ?
C1 Li4 Li7 71.2(2) . . ?
C1 Li4 Li8 47.6(2) . . ?
N2 Li4 Fe1 79.6(2) . . ?
N2 Li4 N1 136.5(4) . . ?
N2 Li4 C1 119.1(3) . . ?
N2 Li4 Li3 41.9(2) . . ?
N2 Li4 C6 33.95(18) . . ?
N2 Li4 Li6 138.0(4) . . ?
N2 Li4 Li7 102.8(3) . . ?
N2 Li4 Li8 162.6(4) . . ?
N2 Li4 C34 98.7(3) . . ?
Li3 Li4 Fe1 93.5(3) . . ?
Li3 Li4 Li6 98.1(3) . . ?
C6 Li4 Fe1 45.86(15) . . ?
C6 Li4 C1 88.2(3) . . ?
C6 Li4 Li3 57.0(2) . . ?
C6 Li4 Li6 145.6(3) . . ?
C6 Li4 Li7 79.7(3) . . ?
C6 Li4 Li8 128.8(3) . . ?
Li7 Li4 Fe1 59.0(2) . . ?
Li7 Li4 Li3 76.7(3) . . ?
Li7 Li4 Li6 70.9(3) . . ?
Li7 Li4 Li8 64.0(3) . . ?
Li8 Li4 Fe1 83.7(2) . . ?
Li8 Li4 Li3 135.8(3) . . ?
Li8 Li4 Li6 51.2(2) . . ?
C34 Li4 Fe1 110.0(3) . . ?
C34 Li4 C1 118.6(3) . . ?
C34 Li4 Li3 56.8(2) . . ?
C34 Li4 C6 104.3(3) . . ?
C34 Li4 Li6 43.2(2) . . ?
C34 Li4 Li7 53.4(2) . . ?
C34 Li4 Li8 82.7(3) . . ?
N5 Si5 C43 114.6(2) . . ?
N5 Si5 C44 106.4(2) . . ?
N5 Si5 C45 115.3(2) . . ?
C43 Si5 C45 104.7(2) . . ?
C44 Si5 C43 110.1(3) . . ?
C44 Si5 C45 105.4(3) . . ?
Si5 N5 Li7 124.5(3) . . ?
Si5 N5 Li9 127.9(3) . . ?
Li7 N5 Li9 88.7(3) . . ?
C33 N5 Si5 125.0(3) . . ?
C33 N5 Li7 86.6(3) . . ?
C33 N5 Li9 91.9(3) . . ?
C1 C5 Fe1 72.4(2) . . ?
C4 C5 Fe1 68.5(2) . . ?
C4 C5 C1 108.2(4) . . ?
Li1 Li5 Si4 58.9(2) . . ?
Li1 Li5 Li7 88.5(3) . . ?
Fe2 Li5 Li1 92.9(3) . . ?
Fe2 Li5 Si4 101.5(2) . . ?
Fe2 Li5 Li7 130.0(3) . . ?
Fe2 Li5 Li9 110.0(3) . . ?
C2 Li5 Li1 49.1(2) . . ?
C2 Li5 Fe2 113.7(3) . . ?
C2 Li5 Si4 98.7(2) . . ?
C2 Li5 Li7 40.58(18) . . ?
C2 Li5 Li9 92.4(3) . . ?
N3 Li5 Li1 172.2(4) . . ?
N3 Li5 Fe2 79.6(2) . . ?
N3 Li5 C2 132.2(3) . . ?
N3 Li5 Si4 124.4(3) . . ?
N3 Li5 Li7 94.6(3) . . ?
N3 Li5 Li9 42.1(2) . . ?
N3 Li5 C17 35.03(18) . . ?
N3 Li5 C18 62.7(2) . . ?
N3 Li5 C22 117.4(4) . . ?
N3 Li5 Li8 103.2(3) . . ?
N4 Li5 Li1 39.5(2) . . ?
N4 Li5 Fe2 81.4(3) . . ?
N4 Li5 C2 88.1(3) . . ?
N4 Li5 N3 139.7(4) . . ?
N4 Li5 Si4 28.92(16) . . ?
N4 Li5 Li7 124.5(4) . . ?
N4 Li5 Li9 167.2(4) . . ?
N4 Li5 C17 125.5(4) . . ?
N4 Li5 C18 121.9(4) . . ?
N4 Li5 C22 33.88(18) . . ?
N4 Li5 Li8 104.0(4) . . ?
Li7 Li5 Si4 121.2(3) . . ?
Li9 Li5 Li1 141.3(3) . . ?
Li9 Li5 Si4 138.8(3) . . ?
Li9 Li5 Li7 52.8(2) . . ?
C17 Li5 Li1 137.2(4) . . ?
C17 Li5 Fe2 47.30(17) . . ?
C17 Li5 C2 124.7(3) . . ?
C17 Li5 Si4 132.6(3) . . ?
C17 Li5 Li7 105.1(3) . . ?
C17 Li5 Li9 64.0(2) . . ?
C17 Li5 C18 33.11(16) . . ?
C17 Li5 C22 92.8(3) . . ?
C17 Li5 Li8 79.3(3) . . ?
C18 Li5 Li1 110.4(3) . . ?
C18 Li5 Fe2 45.48(15) . . ?
C18 Li5 C2 93.3(3) . . ?
C18 Li5 Si4 146.7(3) . . ?
C18 Li5 Li7 87.6(3) . . ?
C18 Li5 Li9 70.8(2) . . ?
C22 Li5 Li1 57.4(2) . . ?
C22 Li5 Fe2 47.57(17) . . ?
C22 Li5 C2 102.3(3) . . ?
C22 Li5 Si4 56.97(18) . . ?
C22 Li5 Li7 142.4(4) . . ?
C22 Li5 Li9 156.8(4) . . ?
C22 Li5 C18 90.2(3) . . ?
C22 Li5 Li8 90.8(3) . . ?
Li8 Li5 Li1 72.1(3) . . ?
Li8 Li5 Fe2 71.6(3) . . ?
Li8 Li5 C2 48.1(2) . . ?
Li8 Li5 Si4 130.3(3) . . ?
Li8 Li5 Li7 61.5(3) . . ?
Li8 Li5 Li9 85.7(3) . . ?
Li8 Li5 C18 46.3(2) . . ?
N6 Si6 Li2 34.38(19) . . ?
N6 Si6 C46 113.1(3) . . ?
N6 Si6 C47 107.5(2) . . ?
N6 Si6 C48 114.6(2) . . ?
C46 Si6 Li2 108.0(2) . . ?
C46 Si6 C47 106.7(3) . . ?
C46 Si6 C48 107.9(3) . . ?
C47 Si6 Li2 77.1(2) . . ?
C47 Si6 C48 106.5(3) . . ?
C48 Si6 Li2 140.8(2) . . ?
Li2 N6 Li6 89.1(3) . . ?
Si6 N6 Li2 116.4(3) . . ?
Si6 N6 Li6 120.3(3) . . ?
C38 N6 Li2 111.1(4) . . ?
C38 N6 Si6 122.5(3) . . ?
C38 N6 Li6 89.9(3) . . ?
Fe1 C6 Li3 127.1(2) . . ?
Fe1 C6 Li4 78.1(2) . . ?
N2 C6 Fe1 130.4(3) . . ?
N2 C6 Li3 47.6(3) . . ?
N2 C6 Li4 52.9(3) . . ?
N2 C6 C7 124.7(4) . . ?
N2 C6 C10 130.3(4) . . ?
Li4 C6 Li3 69.9(3) . . ?
C7 C6 Fe1 65.8(2) . . ?
C7 C6 Li3 79.4(3) . . ?
C7 C6 Li4 100.2(3) . . ?
C10 C6 Fe1 66.7(2) . . ?
C10 C6 Li3 165.3(3) . . ?
C10 C6 Li4 122.0(4) . . ?
C10 C6 C7 105.0(4) . . ?
Li2 Li6 Li4 160.4(4) . . ?
Li2 Li6 Li7 136.0(3) . . ?
Li2 Li6 Li9 93.2(3) . . ?
Fe3 Li6 Li2 106.0(3) . . ?
Fe3 Li6 Li4 93.6(2) . . ?
Fe3 Li6 Li7 79.1(2) . . ?
Fe3 Li6 Li9 62.1(2) . . ?
Li4 Li6 Li7 47.64(19) . . ?
N6 Li6 Li2 44.4(2) . . ?
N6 Li6 Fe3 79.8(3) . . ?
N6 Li6 Li4 142.9(3) . . ?
N6 Li6 Li7 157.2(4) . . ?
N6 Li6 Li9 111.7(3) . . ?
N6 Li6 C18 102.0(3) . . ?
N6 Li6 Li8 143.7(4) . . ?
N6 Li6 C34 124.1(4) . . ?
N6 Li6 C38 34.36(18) . . ?
Li9 Li6 Li4 96.5(3) . . ?
Li9 Li6 Li7 49.6(2) . . ?
C18 Li6 Li2 58.3(2) . . ?
C18 Li6 Fe3 136.5(3) . . ?
C18 Li6 Li4 107.4(3) . . ?
C18 Li6 Li7 87.5(3) . . ?
C18 Li6 Li9 77.6(3) . . ?
C18 Li6 Li8 49.1(3) . . ?
C18 Li6 C34 128.1(3) . . ?
C18 Li6 C38 117.1(3) . . ?
Li8 Li6 Li2 105.8(3) . . ?
Li8 Li6 Fe3 135.5(3) . . ?
Li8 Li6 Li4 58.3(3) . . ?
Li8 Li6 Li7 56.4(2) . . ?
Li8 Li6 Li9 85.8(3) . . ?
C34 Li6 Li2 151.0(4) . . ?
C34 Li6 Fe3 47.92(18) . . ?
C34 Li6 Li4 47.7(2) . . ?
C34 Li6 Li7 40.94(19) . . ?
C34 Li6 Li9 64.9(2) . . ?
C34 Li6 Li8 92.0(3) . . ?
C34 Li6 C38 94.3(3) . . ?
C38 Li6 Li2 63.4(2) . . ?
C38 Li6 Fe3 46.89(16) . . ?
C38 Li6 Li4 134.4(3) . . ?
C38 Li6 Li7 123.0(3) . . ?
C38 Li6 Li9 84.4(3) . . ?
C38 Li6 Li8 164.8(4) . . ?
Fe1 C7 Li3 125.8(2) . . ?
Fe1 C7 Li7 72.8(2) . . ?
C6 C7 Fe1 74.1(3) . . ?
C6 C7 Li3 69.4(3) . . ?
C6 C7 Li7 108.1(3) . . ?
Li7 C7 Li3 81.9(2) . . ?
C8 C7 Fe1 69.4(2) . . ?
C8 C7 Li3 161.5(3) . . ?
C8 C7 C6 109.8(4) . . ?
C8 C7 Li7 114.9(3) . . ?
Fe1 Li7 Li3 84.9(2) . . ?
Fe1 Li7 Li5 106.6(3) . . ?
Fe1 Li7 Li6 120.7(3) . . ?
Fe1 Li7 Li8 85.1(2) . . ?
C2 Li7 Fe1 48.89(18) . . ?
C2 Li7 Li3 124.9(3) . . ?
C2 Li7 Li4 76.6(3) . . ?
C2 Li7 Li5 58.9(2) . . ?
C2 Li7 Li6 95.0(3) . . ?
C2 Li7 C7 93.4(3) . . ?
C2 Li7 Li9 117.7(3) . . ?
C2 Li7 C33 160.9(4) . . ?
C2 Li7 Li8 47.0(2) . . ?
C2 Li7 C34 124.1(4) . . ?
Li4 Li7 Fe1 64.8(2) . . ?
Li4 Li7 Li3 54.5(2) . . ?
Li4 Li7 Li5 111.7(3) . . ?
Li4 Li7 Li6 61.4(2) . . ?
Li4 Li7 Li9 115.3(3) . . ?
Li4 Li7 Li8 61.2(3) . . ?
N5 Li7 Fe1 145.9(4) . . ?
N5 Li7 C2 154.7(4) . . ?
N5 Li7 Li3 80.4(3) . . ?
N5 Li7 Li4 126.0(4) . . ?
N5 Li7 Li5 98.5(3) . . ?
N5 Li7 Li6 88.2(3) . . ?
N5 Li7 C7 104.2(3) . . ?
N5 Li7 Li9 46.1(2) . . ?
N5 Li7 C33 36.95(18) . . ?
N5 Li7 Li8 129.0(4) . . ?
N5 Li7 C34 72.1(3) . . ?
Li5 Li7 Li3 156.9(3) . . ?
Li5 Li7 Li6 73.2(2) . . ?
Li6 Li7 Li3 83.7(2) . . ?
C7 Li7 Fe1 44.56(15) . . ?
C7 Li7 Li3 50.95(19) . . ?
C7 Li7 Li4 71.5(2) . . ?
C7 Li7 Li5 148.4(3) . . ?
C7 Li7 Li6 128.5(3) . . ?
C7 Li7 Li9 148.9(3) . . ?
C7 Li7 Li8 122.6(3) . . ?
Li9 Li7 Fe1 166.5(3) . . ?
Li9 Li7 Li3 106.2(3) . . ?
Li9 Li7 Li5 60.3(2) . . ?
Li9 Li7 Li6 54.9(2) . . ?
Li9 Li7 Li8 83.7(3) . . ?
C33 Li7 Fe1 135.0(3) . . ?
C33 Li7 Li3 50.5(2) . . ?
C33 Li7 Li4 89.0(3) . . ?
C33 Li7 Li5 117.3(3) . . ?
C33 Li7 Li6 66.8(2) . . ?
C33 Li7 C7 93.9(3) . . ?
C33 Li7 Li9 57.3(2) . . ?
C33 Li7 Li8 114.8(3) . . ?
Li8 Li7 Li3 112.7(3) . . ?
Li8 Li7 Li5 50.5(2) . . ?
Li8 Li7 Li6 48.1(2) . . ?
C34 Li7 Fe1 118.1(3) . . ?
C34 Li7 Li3 47.19(19) . . ?
C34 Li7 Li4 56.0(2) . . ?
C34 Li7 Li5 110.3(3) . . ?
C34 Li7 Li6 38.79(19) . . ?
C34 Li7 C7 97.5(3) . . ?
C34 Li7 Li9 67.6(3) . . ?
C34 Li7 C33 37.30(18) . . ?
C34 Li7 Li8 82.3(3) . . ?
C7 C8 Fe1 69.9(2) . . ?
C9 C8 Fe1 69.5(3) . . ?
C9 C8 C7 106.9(4) . . ?
C8 C9 Fe1 69.7(2) . . ?
C10 C9 Fe1 70.7(2) . . ?
C10 C9 C8 108.2(4) . . ?
Fe3 Li9 Si3 134.0(3) . . ?
Fe3 Li9 Li5 139.3(3) . . ?
N3 Li9 Fe3 135.0(4) . . ?
N3 Li9 Si3 32.66(15) . . ?
N3 Li9 Li5 45.0(2) . . ?
N3 Li9 Li6 89.6(3) . . ?
N3 Li9 Li7 111.5(4) . . ?
N3 Li9 C33 160.6(4) . . ?
N3 Li9 C42 97.1(3) . . ?
N5 Li9 Fe3 77.9(2) . . ?
N5 Li9 Si3 138.2(4) . . ?
N5 Li9 N3 144.8(4) . . ?
N5 Li9 Li5 103.7(3) . . ?
N5 Li9 Li6 104.5(3) . . ?
N5 Li9 Li7 45.2(2) . . ?
N5 Li9 C33 34.77(17) . . ?
N5 Li9 C42 118.1(3) . . ?
Li5 Li9 Si3 70.7(2) . . ?
Li6 Li9 Fe3 57.0(2) . . ?
Li6 Li9 Si3 115.6(3) . . ?
Li6 Li9 Li5 84.0(3) . . ?
Li7 Li9 Fe3 90.1(2) . . ?
Li7 Li9 Si3 134.6(3) . . ?
Li7 Li9 Li5 66.9(3) . . ?
Li7 Li9 Li6 75.5(3) . . ?
C33 Li9 Fe3 44.83(15) . . ?
C33 Li9 Si3 166.6(3) . . ?
C33 Li9 Li5 119.4(3) . . ?
C33 Li9 Li6 75.8(3) . . ?
C33 Li9 Li7 52.9(2) . . ?
C33 Li9 C42 87.1(3) . . ?
C42 Li9 Fe3 42.43(14) . . ?
C42 Li9 Si3 92.3(2) . . ?
C42 Li9 Li5 130.3(3) . . ?
C42 Li9 Li6 61.3(2) . . ?
C42 Li9 Li7 127.6(3) . . ?
C6 C10 Fe1 74.0(2) . . ?
C9 C10 Fe1 68.8(2) . . ?
C9 C10 C6 109.9(4) . . ?
Fe2 C17 Li2 105.0(2) . . ?
Fe2 C17 Li5 76.1(2) . . ?
N3 C17 Fe2 129.0(3) . . ?
N3 C17 Li2 126.0(3) . . ?
N3 C17 Li5 60.1(3) . . ?
N3 C17 C18 123.5(3) . . ?
N3 C17 C21 127.8(4) . . ?
Li5 C17 Li2 148.4(3) . . ?
C18 C17 Fe2 69.3(2) . . ?
C18 C17 Li2 69.8(3) . . ?
C18 C17 Li5 81.7(3) . . ?
C18 C17 C21 108.6(4) . . ?
C21 C17 Fe2 65.7(2) . . ?
C21 C17 Li2 72.1(3) . . ?
C21 C17 Li5 132.3(3) . . ?
Fe2 C18 Li2 108.9(2) . . ?
Fe2 C18 Li5 71.7(2) . . ?
Fe2 C18 Li6 175.2(3) . . ?
Li2 C18 Li5 139.9(3) . . ?
Li6 C18 Li2 73.4(3) . . ?
Li6 C18 Li5 109.4(3) . . ?
C17 C18 Fe2 70.5(2) . . ?
C17 C18 Li2 77.1(3) . . ?
C17 C18 Li5 65.1(3) . . ?
C17 C18 Li6 114.2(3) . . ?
C17 C18 C19 104.8(4) . . ?
C17 C18 Li8 131.2(4) . . ?
C19 C18 Fe2 64.9(2) . . ?
C19 C18 Li2 65.2(3) . . ?
C19 C18 Li5 136.1(3) . . ?
C19 C18 Li6 113.3(3) . . ?
C19 C18 Li8 113.5(4) . . ?
Li8 C18 Fe2 99.2(3) . . ?
Li8 C18 Li2 146.3(3) . . ?
Li8 C18 Li5 66.4(3) . . ?
Li8 C18 Li6 77.3(3) . . ?
Fe2 C19 Li2 121.8(3) . . ?
C18 C19 Fe2 73.6(2) . . ?
C18 C19 Li2 79.9(3) . . ?
C20 C19 Fe2 69.3(3) . . ?
C20 C19 Li2 73.8(3) . . ?
C20 C19 C18 110.9(4) . . ?
Fe2 C20 Li2 119.9(3) . . ?
C19 C20 Fe2 69.1(2) . . ?
C19 C20 Li2 70.8(3) . . ?
C19 C20 C21 107.6(4) . . ?
C21 C20 Fe2 70.3(2) . . ?
C21 C20 Li2 81.6(3) . . ?
Fe2 C21 Li2 109.7(3) . . ?
C17 C21 Fe2 73.3(2) . . ?
C17 C21 Li2 75.1(3) . . ?
C20 C21 Fe2 68.1(3) . . ?
C20 C21 Li2 65.0(3) . . ?
C20 C21 C17 108.0(4) . . ?
Fe2 C22 Li1 121.9(3) . . ?
Fe2 C22 Li5 74.2(2) . . ?
N4 C22 Li1 44.7(3) . . ?
N4 C22 Fe2 128.6(3) . . ?
N4 C22 Li5 54.5(3) . . ?
N4 C22 C23 124.0(5) . . ?
N4 C22 C26 130.9(5) . . ?
Li5 C22 Li1 72.3(3) . . ?
C23 C22 Li1 80.3(4) . . ?
C23 C22 Fe2 66.1(3) . . ?
C23 C22 Li5 106.9(4) . . ?
C26 C22 Li1 171.2(4) . . ?
C26 C22 Fe2 66.8(2) . . ?
C26 C22 Li5 112.0(4) . . ?
C26 C22 C23 105.0(5) . . ?
C22 C23 Fe2 74.2(3) . . ?
C24 C23 Fe2 67.8(4) . . ?
C24 C23 C22 109.1(7) . . ?
C23 C24 Fe2 71.4(3) . . ?
C25 C24 Fe2 70.6(4) . . ?
C25 C24 C23 108.0(6) . . ?
C24 C25 Fe2 69.0(4) . . ?
C24 C25 C26 108.0(7) . . ?
C26 C25 Fe2 71.4(3) . . ?
C22 C26 Fe2 73.9(3) . . ?
C25 C26 Fe2 68.3(3) . . ?
C25 C26 C22 109.8(7) . . ?
Fe3 C33 Li3 103.6(2) . . ?
Fe3 C33 Li7 130.5(3) . . ?
Fe3 C33 Li9 80.7(2) . . ?
N5 C33 Fe3 129.5(3) . . ?
N5 C33 Li3 126.7(3) . . ?
N5 C33 Li7 56.4(3) . . ?
N5 C33 Li9 53.4(3) . . ?
N5 C33 C34 121.9(3) . . ?
N5 C33 C37 128.2(4) . . ?
Li7 C33 Li3 88.2(3) . . ?
Li7 C33 Li9 69.7(3) . . ?
Li9 C33 Li3 152.7(3) . . ?
C34 C33 Fe3 69.3(2) . . ?
C34 C33 Li3 68.9(3) . . ?
C34 C33 Li7 70.9(3) . . ?
C34 C33 Li9 88.3(3) . . ?
C37 C33 Fe3 67.5(2) . . ?
C37 C33 Li3 71.2(3) . . ?
C37 C33 Li7 156.5(3) . . ?
C37 C33 Li9 133.2(3) . . ?
C37 C33 C34 110.0(3) . . ?
Si1 Li8 Li1 95.9(3) . . ?
Si1 Li8 Fe2 121.1(3) . . ?
N1 Li8 Si1 27.30(16) . . ?
N1 Li8 C1 38.7(2) . . ?
N1 Li8 Li1 91.6(3) . . ?
N1 Li8 Fe2 147.1(4) . . ?
N1 Li8 C2 75.1(3) . . ?
N1 Li8 Li4 43.4(3) . . ?
N1 Li8 Li5 143.5(4) . . ?
N1 Li8 Li6 104.3(4) . . ?
N1 Li8 Li7 88.7(3) . . ?
N1 Li8 C18 148.5(4) . . ?
C1 Li8 Si1 58.47(19) . . ?
C1 Li8 Li1 57.5(2) . . ?
C1 Li8 Fe2 137.0(4) . . ?
C1 Li8 Li4 57.9(3) . . ?
C1 Li8 Li5 105.2(3) . . ?
C1 Li8 Li6 127.9(4) . . ?
C1 Li8 Li7 70.4(3) . . ?
Fe2 Li8 Li1 81.4(2) . . ?
C2 Li8 Si1 97.3(3) . . ?
C2 Li8 C1 38.79(19) . . ?
C2 Li8 Li1 46.1(2) . . ?
C2 Li8 Fe2 118.7(3) . . ?
C2 Li8 Li4 70.8(3) . . ?
C2 Li8 Li5 68.7(3) . . ?
C2 Li8 Li6 119.4(4) . . ?
C2 Li8 Li7 44.1(2) . . ?
Li4 Li8 Si1 65.9(2) . . ?
Li4 Li8 Li1 112.1(3) . . ?
Li4 Li8 Fe2 164.9(3) . . ?
Li4 Li8 Li7 54.7(3) . . ?
Li5 Li8 Si1 156.1(4) . . ?
Li5 Li8 Li1 60.3(3) . . ?
Li5 Li8 Fe2 57.0(2) . . ?
Li5 Li8 Li4 122.8(4) . . ?
Li5 Li8 Li6 96.8(3) . . ?
Li5 Li8 Li7 68.0(3) . . ?
Li6 Li8 Si1 107.0(3) . . ?
Li6 Li8 Li1 155.1(4) . . ?
Li6 Li8 Fe2 94.5(3) . . ?
Li6 Li8 Li4 70.4(3) . . ?
Li6 Li8 Li7 75.5(3) . . ?
Li7 Li8 Si1 115.9(3) . . ?
Li7 Li8 Li1 86.1(3) . . ?
Li7 Li8 Fe2 122.5(3) . . ?
C18 Li8 Si1 129.2(3) . . ?
C18 Li8 C1 172.2(4) . . ?
C18 Li8 Li1 117.5(4) . . ?
C18 Li8 Fe2 40.96(19) . . ?
C18 Li8 C2 133.5(4) . . ?
C18 Li8 Li4 123.9(4) . . ?
C18 Li8 Li5 67.3(3) . . ?
C18 Li8 Li6 53.6(3) . . ?
C18 Li8 Li7 104.1(4) . . ?
Fe3 C34 Li3 108.4(2) . . ?
Fe3 C34 Li4 157.2(3) . . ?
Fe3 C34 Li6 81.3(2) . . ?
Fe3 C34 Li7 131.4(2) . . ?
Li4 C34 Li3 72.5(3) . . ?
Li6 C34 Li3 153.3(3) . . ?
Li6 C34 Li4 89.0(3) . . ?
Li6 C34 Li7 100.3(3) . . ?
Li7 C34 Li3 91.7(3) . . ?
Li7 C34 Li4 70.5(3) . . ?
C33 C34 Fe3 69.8(2) . . ?
C33 C34 Li3 78.7(3) . . ?
C33 C34 Li4 131.1(3) . . ?
C33 C34 Li6 127.6(3) . . ?
C33 C34 Li7 71.8(3) . . ?
C35 C34 Fe3 64.8(2) . . ?
C35 C34 Li3 62.6(3) . . ?
C35 C34 Li4 97.5(3) . . ?
C35 C34 Li6 102.3(3) . . ?
C35 C34 Li7 154.2(3) . . ?
C35 C34 C33 103.2(3) . . ?
Fe3 C35 Li3 124.9(3) . . ?
C34 C35 Fe3 73.7(2) . . ?
C34 C35 Li3 83.2(3) . . ?
C36 C35 Fe3 69.4(2) . . ?
C36 C35 Li3 74.3(3) . . ?
C36 C35 C34 111.6(4) . . ?
Fe3 C36 Li3 121.2(3) . . ?
C35 C36 Fe3 68.3(2) . . ?
C35 C36 Li3 69.7(3) . . ?
C37 C36 Fe3 71.4(2) . . ?
C37 C36 Li3 83.7(3) . . ?
C37 C36 C35 106.9(4) . . ?
Fe3 C37 Li3 108.3(3) . . ?
C33 C37 Fe3 72.0(2) . . ?
C33 C37 Li3 77.4(3) . . ?
C36 C37 Fe3 67.4(2) . . ?
C36 C37 Li3 63.5(3) . . ?
C36 C37 C33 108.2(4) . . ?
Fe3 C38 Li6 74.9(2) . . ?
N6 C38 Fe3 127.1(3) . . ?
N6 C38 Li6 55.7(3) . . ?
N6 C38 C39 130.2(4) . . ?
N6 C38 C42 124.5(4) . . ?
C39 C38 Fe3 67.5(2) . . ?
C39 C38 Li6 128.9(3) . . ?
C42 C38 Fe3 67.5(2) . . ?
C42 C38 Li6 90.1(3) . . ?
C42 C38 C39 105.2(4) . . ?
C38 C39 Fe3 72.5(2) . . ?
C40 C39 Fe3 68.4(3) . . ?
C40 C39 C38 109.8(4) . . ?
C39 C40 Fe3 70.9(3) . . ?
C41 C40 Fe3 70.0(3) . . ?
C41 C40 C39 108.1(4) . . ?
C40 C41 Fe3 69.3(3) . . ?
C40 C41 C42 106.9(4) . . ?
C42 C41 Fe3 70.2(3) . . ?
Fe3 C42 Li9 76.33(19) . . ?
C38 C42 Fe3 72.7(2) . . ?
C38 C42 Li9 122.5(3) . . ?
C38 C42 C41 109.9(4) . . ?
C41 C42 Fe3 68.6(2) . . ?
C41 C42 Li9 101.8(3) . . ?
O1 C49 C50 106.9(5) . . ?
C51 C50 C49 101.9(6) . . ?
C50 C51 C52 104.0(6) . . ?
O1 C52 C51 103.6(5) . . ?
C54 C53 O2 105.8(6) . . ?
C53 C54 C55 104.5(7) . . ?
C56 C55 C54 105.2(6) . . ?
O2 C56 C55 106.4(6) . . ?
O3 C57 C58 105.4(4) . . ?
C59 C58 C57 105.0(5) . . ?
C60 C59 C58 105.3(5) . . ?
O3 C60 C59 103.6(5) . . ?
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 C1 2.111(4) . ?
Fe1 C2 2.118(4) . ?
Fe1 C3 2.014(4) . ?
Fe1 C4 2.013(4) . ?
Fe1 Li4 2.951(7) . ?
Fe1 C5 2.035(4) . ?
Fe1 C6 2.164(4) . ?
Fe1 C7 2.052(4) . ?
Fe1 Li7 2.794(7) . ?
Fe1 C8 2.045(4) . ?
Fe1 C9 2.043(4) . ?
Fe1 C10 2.068(4) . ?
Si1 N1 1.694(3) . ?
Si1 C11 1.851(8) . ?
Si1 C12 1.862(5) . ?
Si1 C13 1.853(7) . ?
Si1 Li8 3.155(7) . ?
O1 Li1 1.934(9) . ?
O1 C49 1.442(7) . ?
O1 C52 1.448(6) . ?
N1 C1 1.406(5) . ?
N1 Li4 2.007(9) . ?
N1 Li8 1.923(8) . ?
C1 C2 1.466(5) . ?
C1 Li4 2.556(9) . ?
C1 C5 1.449(5) . ?
C1 Li8 2.228(8) . ?
Li1 C2 2.434(9) . ?
Li1 C3 2.194(9) . ?
Li1 Si4 3.067(9) . ?
Li1 N4 1.988(9) . ?
Li1 C4 2.558(9) . ?
Li1 Li5 3.075(11) . ?
Li1 C22 2.719(9) . ?
Li1 Li8 3.369(11) . ?
Fe2 Li5 2.812(8) . ?
Fe2 C17 2.129(4) . ?
Fe2 C18 2.112(4) . ?
Fe2 C19 1.995(4) . ?
Fe2 C20 1.996(4) . ?
Fe2 C21 2.026(5) . ?
Fe2 C22 2.157(4) . ?
Fe2 C23 2.050(5) . ?
Fe2 C24 2.003(6) . ?
Fe2 C25 2.024(6) . ?
Fe2 C26 2.065(5) . ?
Fe2 Li8 3.181(8) . ?
Si2 N2 1.705(3) . ?
Si2 Li3 3.104(8) . ?
Si2 C14 1.861(6) . ?
Si2 C15 1.870(5) . ?
Si2 C16 1.892(6) . ?
O2 Li2 1.914(8) . ?
O2 C53 1.450(7) . ?
O2 C56 1.438(6) . ?
N2 Li3 1.970(9) . ?
N2 Li4 1.997(8) . ?
N2 C6 1.398(5) . ?
C2 C3 1.454(5) . ?
C2 Li5 2.733(9) . ?
C2 Li7 2.077(8) . ?
C2 Li8 2.184(9) . ?
Li2 Si6 3.131(7) . ?
Li2 N6 1.974(8) . ?
Li2 Li6 2.823(10) . ?
Li2 C17 2.602(8) . ?
Li2 C18 2.505(8) . ?
Li2 C19 2.309(9) . ?
Li2 C20 2.348(9) . ?
Li2 C21 2.562(8) . ?
Fe3 Li6 2.815(7) . ?
Fe3 Li9 2.967(7) . ?
Fe3 C33 2.120(4) . ?
Fe3 C34 2.114(4) . ?
Fe3 C35 1.993(4) . ?
Fe3 C36 2.007(4) . ?
Fe3 C37 2.060(4) . ?
Fe3 C38 2.129(4) . ?
Fe3 C39 2.062(4) . ?
Fe3 C40 2.029(5) . ?
Fe3 C41 2.038(5) . ?
Fe3 C42 2.060(4) . ?
Si3 N3 1.709(4) . ?
Si3 Li9 3.007(7) . ?
Si3 C27 1.885(5) . ?
Si3 C28 1.884(6) . ?
Si3 C29 1.869(5) . ?
O3 Li3 1.947(8) . ?
O3 C57 1.448(6) . ?
O3 C60 1.444(6) . ?
N3 Li5 2.105(8) . ?
N3 Li9 1.997(8) . ?
N3 C17 1.393(5) . ?
C3 C4 1.435(6) . ?
Li3 Li4 2.936(11) . ?
Li3 C6 2.621(9) . ?
Li3 C7 2.753(9) . ?
Li3 Li7 3.509(10) . ?
Li3 C33 2.708(8) . ?
Li3 C34 2.575(8) . ?
Li3 C35 2.304(8) . ?
Li3 C36 2.365(9) . ?
Li3 C37 2.626(9) . ?
Si4 N4 1.696(4) . ?
Si4 Li5 3.157(7) . ?
Si4 C30 1.855(7) . ?
Si4 C31 1.858(6) . ?
Si4 C32 1.882(6) . ?
N4 Li5 2.024(8) . ?
N4 C22 1.386(5) . ?
C4 C5 1.429(6) . ?
Li4 C6 2.500(8) . ?
Li4 Li6 3.220(10) . ?
Li4 Li7 2.710(10) . ?
Li4 Li8 2.908(11) . ?
Li4 C34 2.383(8) . ?
Si5 N5 1.709(3) . ?
Si5 C43 1.868(5) . ?
Si5 C44 1.867(6) . ?
Si5 C45 1.883(5) . ?
N5 Li7 1.935(8) . ?
N5 Li9 1.964(8) . ?
N5 C33 1.396(5) . ?
Li5 Li7 3.149(10) . ?
Li5 Li9 2.974(11) . ?
Li5 C17 2.418(8) . ?
Li5 C18 2.637(9) . ?
Li5 C22 2.486(9) . ?
Li5 Li8 2.619(11) . ?
Si6 N6 1.706(4) . ?
Si6 C46 1.869(6) . ?
Si6 C47 1.874(6) . ?
Si6 C48 1.883(6) . ?
N6 Li6 2.050(8) . ?
N6 C38 1.400(6) . ?
C6 C7 1.449(6) . ?
C6 C10 1.429(6) . ?
Li6 Li7 3.466(10) . ?
Li6 Li9 2.930(11) . ?
Li6 C18 2.198(8) . ?
Li6 Li8 2.665(11) . ?
Li6 C34 2.207(8) . ?
Li6 C38 2.480(8) . ?
C7 Li7 2.597(8) . ?
C7 C8 1.427(6) . ?
Li7 Li9 2.727(10) . ?
Li7 C33 2.319(8) . ?
Li7 Li8 2.983(11) . ?
Li7 C34 2.308(8) . ?
C8 C9 1.423(6) . ?
C9 C10 1.421(6) . ?
Li9 C33 2.447(8) . ?
Li9 C42 2.677(8) . ?
C17 C18 1.456(6) . ?
C17 C21 1.461(5) . ?
C18 C19 1.458(6) . ?
C18 Li8 2.066(9) . ?
C19 C20 1.417(6) . ?
C20 C21 1.426(7) . ?
C22 C23 1.432(7) . ?
C22 C26 1.423(7) . ?
C23 C24 1.416(11) . ?
C24 C25 1.393(13) . ?
C25 C26 1.408(9) . ?
C33 C34 1.480(6) . ?
C33 C37 1.446(5) . ?
C34 C35 1.458(5) . ?
C35 C36 1.442(7) . ?
C36 C37 1.431(6) . ?
C38 C39 1.436(6) . ?
C38 C42 1.430(6) . ?
C39 C40 1.425(7) . ?
C40 C41 1.415(7) . ?
C41 C42 1.442(7) . ?
C49 C50 1.489(9) . ?
C50 C51 1.471(11) . ?
C51 C52 1.515(9) . ?
C53 C54 1.443(9) . ?
C54 C55 1.479(11) . ?
C55 C56 1.445(9) . ?
C57 C58 1.511(7) . ?
C58 C59 1.495(9) . ?
C59 C60 1.465(8) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.376 0.000 0.000 525.8 105.9 ?
2 0.180 0.370 0.860 8.2 0.0 ?
3 0.820 0.630 0.140 8.2 0.0 ?
