#------------------------------------------------------------------------------
#$Date: 2023-09-27 02:05:22 +0300 (Wed, 27 Sep 2023) $
#$Revision: 286546 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/40/7714025.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_7714025
loop_
_publ_author_name
'Guthardt, Robin'
'Jacob, Hannes Lukas'
'Bruhn, Clemens'
'Siemeling, Ulrich'
_publ_section_title
;
 A complete series of N-heterocyclic tetrylenes (Si -- Pb) with a
 1,1’-ferrocenediyl backbone enabled by 1,3,2-diazaborolyl
 N-substituents
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02684A
_journal_year                    2023
_chemical_formula_moiety
'C62 H80 B2 Fe Li N6, C12 H32 Li N4, 1.5(C6 H6)'
_chemical_formula_sum            'C83 H121 B2 Fe Li2 N10'
_chemical_formula_weight         1350.24
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-08-03
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-08-16 deposited with the CCDC.	2023-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                94.408(4)
_cell_angle_beta                 108.594(4)
_cell_angle_gamma                96.918(4)
_cell_formula_units_Z            2
_cell_length_a                   13.5366(7)
_cell_length_b                   16.4231(9)
_cell_length_c                   19.0854(10)
_cell_measurement_reflns_used    21742
_cell_measurement_temperature    100
_cell_measurement_theta_max      70.91
_cell_measurement_theta_min      2.73
_cell_volume                     3962.1(4)
_computing_cell_refinement
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.175.0 (STOE, 2021)
;
_computing_data_reduction
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.0, Darmstadt 2021
;
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details
;
 1647 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           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34905
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.248
_diffrn_reflns_theta_min         2.731
_diffrn_source                   Cu-Genix
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.886
_exptl_absorpt_correction_T_max  0.8468
_exptl_absorpt_correction_T_min  0.8247
_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, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1462
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.088
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     974
_refine_ls_number_reflns         14695
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0392P)²+3.5755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1266
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10315
_reflns_number_total             14695
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02684a2.cif
_cod_data_source_block           sv1457
_cod_database_code               7714025
_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   0.852
_shelx_estimated_absorpt_t_min   0.831
_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. Rigid body (RIGU) restrains
 N10, N10A, C69, C69
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0001
 Li2, N10, N10A, N9, C69, C69A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0001
 C6, C10, C9, C8, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: N10(0.5) N10A(0.5) C69(0.5) H69A(0.5) H69B(0.5) C69A(0.5)
 H69C(0.5) H69D(0.5) C70(0.5) H70A(0.5) H70B(0.5) C70A(0.5) H70C(0.5) H70D(0.5)
 C71A(0.5) H71A(0.5) H71B(0.5) H71C(0.5) C71(0.5) H71D(0.5) H71E(0.5) H71F(0.5)
 C72A(0.5) H72A(0.5) H72B(0.5) H72C(0.5) C72(0.5) H72D(0.5) H72E(0.5) H72F(0.5)
 C73A(0.5) H73A(0.5) H73B(0.5) H73C(0.5) C73(0.5) H73D(0.5) H73E(0.5) H73F(0.5)
 C74(0.5) H74A(0.5) H74B(0.5) H74C(0.5) C74A(0.5) H74D(0.5) H74E(0.5) H74F(0.5)
4.a Ternary CH refined with riding coordinates:
 C19(H19), C22(H22), C31(H31), C34(H34), C45(H45), C48(H48), C57(H57), C60(H60)
4.b Secondary CH2 refined with riding coordinates:
 C63(H63A,H63B), C64(H64A,H64B), C69(H69A,H69B), C69A(H69C,H69D), C70(H70A,
 H70B), C70A(H70C,H70D)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C16(H16), C17(H17), C27(H27), C28(H28), C29(H29), C37(H37),
  C38(H38), C41(H41), C42(H42), C43(H43), C53(H53), C54(H54), C55(H55),
 C75(H75), C76(H76), C77(H77), C78(H78), C79(H79), C80(H80), C81(H81), C82(H82),
  C83(H83)
4.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C),
 C50(H50A,H50B,H50C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C61(H61A,H61B,
 H61C), C62(H62A,H62B,H62C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C67(H67A,
 H67B,H67C), C68(H68A,H68B,H68C), C71A(H71A,H71B,H71C), C71(H71D,H71E,H71F),
 C72A(H72A,H72B,H72C), C72(H72D,H72E,H72F), C73A(H73A,H73B,H73C), C73(H73D,H73E,
 H73F), C74(H74A,H74B,H74C), C74A(H74D,H74E,H74F)
;
_olex2_submission_special_instructions 'No special instructions were received'
_stoe_detector_distance          '40.0 mm'
_stoe_detector_pixelsize_x       '0.172 mm'
_stoe_detector_pixelsize_y       '0.172 mm'
_stoe_detector_size_x            '7.0 cm'
_stoe_detector_size_y            '8.4 cm'
_stoe_evaluation_integration_a   6.0
_stoe_evaluation_integration_b   0.0
_stoe_evaluation_integration_ems 0.010
_stoe_evaluation_lana_bis_l_even_max -
_stoe_evaluation_lana_bis_l_odd_max -
_stoe_evaluation_lana_bos_l_even_max -
_stoe_evaluation_lana_bos_l_odd_max -
_stoe_evaluation_lana_completeness 95.4
_stoe_evaluation_lana_dxs_max_order 1
_stoe_evaluation_lana_dys_max_order 1
_stoe_evaluation_lana_fs_max_order 3
_stoe_evaluation_lana_max_2theta_available 142.6
_stoe_evaluation_lana_max_2theta_desired 142.6
_stoe_evaluation_lana_mean_redundancy 2.4
_stoe_evaluation_lana_number_refls_after_or 34909
_stoe_evaluation_lana_number_refls_outliers 6074
_stoe_evaluation_lana_number_refls_total 40983
_stoe_evaluation_lana_number_refls_unique 14699
_stoe_evaluation_lana_number_refls_written 34909
_stoe_evaluation_lana_or_c1      0.035
_stoe_evaluation_lana_or_c2      0
_stoe_evaluation_lana_or_c3      0
_stoe_evaluation_lana_or_c4      0.7
_stoe_evaluation_lana_point_group -1
_stoe_evaluation_lana_table
;
#----------------------------------------------------------------------------
2Theta          12.4   27.8   43.2   58.6   74.0   89.4  104.8  120.2  135.6
#----------------------------------------------------------------------------
<Resolution>    5.72   3.06   2.03   1.54   1.28   1.09   0.97   0.89   0.84
N(total)         151    720   1895   4481   9189   8993   6934   6200   2420
<Redundancy>     1.5    1.6    1.9    2.5    3.5    2.9    2.2    2.0    1.4
Complet. [%%]    93.8   99.0   97.4   99.7  100.0  100.0   98.3   98.7   74.4
<I/sigma>      231.8   83.5   43.8   22.1   10.4    6.8    4.9    3.6    3.6
R(int)         0.023  0.020  0.019  0.023  0.041  0.060  0.089  0.127  0.185
#----------------------------------------------------------------------------
;
_stoe_measurement_identifier     sv1457
_stoe_measurement_max_exposure_per_frame '105.0 s'
_stoe_measurement_mean_exposure_per_frame '105.0 s'
_stoe_measurement_min_exposure_per_frame '105.0 s'
_stoe_measurement_total_exposure_time '48.0 h'
_stoe_measurement_total_frame_number 1647
_stoe_measurement_total_run_number 25
_stoe_measurement_tube_power     '30.0 W'
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 0.62774(4) 0.79400(3) 0.32883(2) 0.02833(11) Uani 1 1 d . . . . .
Li1 Li 0.7639(4) 0.8714(3) 0.2470(3) 0.0301(10) Uani 1 1 d . . . . .
N1 N 0.69099(15) 0.95916(12) 0.26853(11) 0.0215(4) Uani 1 1 d . . . . .
C1 C 0.61442(19) 0.90973(14) 0.28774(13) 0.0205(5) Uani 1 1 d . . . . .
B1 B 0.7053(2) 1.04490(17) 0.28397(15) 0.0219(6) Uani 1 1 d . . . . .
C2 C 0.5989(2) 0.90856(15) 0.35870(14) 0.0264(6) Uani 1 1 d . . . . .
H2 H 0.6401 0.9435 0.4030 0.032 Uiso 1 1 calc R U . . .
B2 B 0.8301(2) 0.69755(17) 0.21748(14) 0.0192(6) Uani 1 1 d . . . . .
N2 N 0.64415(16) 1.10200(12) 0.30928(11) 0.0232(4) Uani 1 1 d . . . . .
C3 C 0.5127(2) 0.84716(16) 0.35235(16) 0.0313(6) Uani 1 1 d . . . . .
H3 H 0.4849 0.8350 0.3909 0.038 Uiso 1 1 calc R U . . .
N3 N 0.79129(17) 1.10215(12) 0.27445(12) 0.0275(5) Uani 1 1 d . . . . .
C4 C 0.4751(2) 0.80707(17) 0.27844(17) 0.0343(6) Uani 1 1 d . . . . .
H4 H 0.4181 0.7629 0.2585 0.041 Uiso 1 1 calc R U . . .
N4 N 0.79830(15) 0.76112(12) 0.25301(11) 0.0208(4) Uani 1 1 d . . . . .
C5 C 0.5385(2) 0.84502(16) 0.23917(15) 0.0270(6) Uani 1 1 d . . . . .
H5 H 0.5311 0.8295 0.1886 0.032 Uiso 1 1 calc R U . . .
N5 N 0.85928(16) 0.70084(12) 0.14939(11) 0.0215(4) Uani 1 1 d . . . . .
C6 C 0.7533(2) 0.74285(15) 0.30789(14) 0.0266(6) Uani 1 1 d . U . . .
N6 N 0.84630(15) 0.61244(12) 0.23525(10) 0.0195(4) Uani 1 1 d . . . . .
C7 C 0.7820(3) 0.7854(2) 0.38077(15) 0.0436(8) Uani 1 1 d . U . . .
H7 H 0.8355 0.8318 0.4022 0.052 Uiso 1 1 calc R U . . .
C8 C 0.7123(3) 0.7432(3) 0.41650(19) 0.0604(11) Uani 1 1 d . U . . .
H8 H 0.7158 0.7559 0.4667 0.072 Uiso 1 1 calc R U . . .
C9 C 0.6403(3) 0.6816(2) 0.3648(2) 0.0639(11) Uani 1 1 d . U . . .
H9 H 0.5848 0.6466 0.3730 0.077 Uiso 1 1 calc R U . . .
C10 C 0.6643(3) 0.68044(18) 0.2992(2) 0.0452(8) Uani 1 1 d . U . . .
H10 H 0.6274 0.6439 0.2550 0.054 Uiso 1 1 calc R U . . .
C11 C 0.6924(2) 1.18359(16) 0.31304(16) 0.0319(6) Uani 1 1 d . . . . .
H11 H 0.6680 1.2316 0.3281 0.038 Uiso 1 1 calc R U . . .
C12 C 0.7780(2) 1.18354(16) 0.29226(17) 0.0356(7) Uani 1 1 d . . . . .
H12 H 0.8230 1.2316 0.2899 0.043 Uiso 1 1 calc R U . . .
C13 C 0.54933(19) 1.08687(14) 0.32696(14) 0.0218(5) Uani 1 1 d . . . . .
C14 C 0.55073(19) 1.10901(15) 0.39989(13) 0.0222(5) Uani 1 1 d . . . . .
C15 C 0.4572(2) 1.09262(16) 0.41579(15) 0.0284(6) Uani 1 1 d . . . . .
H15 H 0.4571 1.1072 0.4649 0.034 Uiso 1 1 calc R U . . .
C16 C 0.3646(2) 1.05551(17) 0.36145(15) 0.0306(6) Uani 1 1 d . . . . .
H16 H 0.3015 1.0445 0.3732 0.037 Uiso 1 1 calc R U . . .
C17 C 0.3644(2) 1.03461(16) 0.28988(15) 0.0291(6) Uani 1 1 d . . . . .
H17 H 0.3005 1.0089 0.2528 0.035 Uiso 1 1 calc R U . . .
C18 C 0.45493(19) 1.05012(15) 0.27072(13) 0.0237(5) Uani 1 1 d . . . . .
C19 C 0.6510(2) 1.14820(16) 0.46215(14) 0.0282(6) Uani 1 1 d . . . . .
H19 H 0.7104 1.1510 0.4415 0.034 Uiso 1 1 calc R U . . .
C20 C 0.6782(2) 1.09793(18) 0.52791(14) 0.0346(7) Uani 1 1 d . . . . .
H20A H 0.6207 1.0935 0.5489 0.052 Uiso 1 1 calc R U . . .
H20B H 0.7435 1.1255 0.5662 0.052 Uiso 1 1 calc R U . . .
H20C H 0.6879 1.0425 0.5109 0.052 Uiso 1 1 calc R U . . .
C21 C 0.6420(2) 1.23690(17) 0.48818(17) 0.0386(7) Uani 1 1 d . . . . .
H21A H 0.6282 1.2691 0.4459 0.058 Uiso 1 1 calc R U . . .
H21B H 0.7081 1.2623 0.5268 0.058 Uiso 1 1 calc R U . . .
H21C H 0.5840 1.2360 0.5085 0.058 Uiso 1 1 calc R U . . .
C22 C 0.4526(2) 1.03185(17) 0.19073(14) 0.0326(6) Uani 1 1 d . . . . .
H22 H 0.5173 1.0073 0.1924 0.039 Uiso 1 1 calc R U . . .
C23 C 0.4586(3) 1.1125(2) 0.15545(17) 0.0486(8) Uani 1 1 d . . . . .
H23A H 0.3956 1.1379 0.1523 0.073 Uiso 1 1 calc R U . . .
H23B H 0.4623 1.1005 0.1053 0.073 Uiso 1 1 calc R U . . .
H23C H 0.5216 1.1507 0.1862 0.073 Uiso 1 1 calc R U . . .
C24 C 0.3580(3) 0.9704(2) 0.14208(17) 0.0505(9) Uani 1 1 d . . . . .
H24A H 0.3514 0.9213 0.1673 0.076 Uiso 1 1 calc R U . . .
H24B H 0.3676 0.9543 0.0944 0.076 Uiso 1 1 calc R U . . .
H24C H 0.2939 0.9958 0.1331 0.076 Uiso 1 1 calc R U . . .
C25 C 0.8701(2) 1.08611(15) 0.24260(15) 0.0270(6) Uani 1 1 d . . . . .
C26 C 0.8577(2) 1.10385(15) 0.16950(15) 0.0302(6) Uani 1 1 d . . . . .
C27 C 0.9390(2) 1.09291(17) 0.14145(16) 0.0365(7) Uani 1 1 d . . . . .
H27 H 0.9325 1.1051 0.0925 0.044 Uiso 1 1 calc R U . . .
C28 C 1.0286(2) 1.06477(19) 0.18330(17) 0.0409(7) Uani 1 1 d . . . . .
H28 H 1.0835 1.0583 0.1633 0.049 Uiso 1 1 calc R U . . .
C29 C 1.0388(2) 1.04598(19) 0.25409(16) 0.0373(7) Uani 1 1 d . . . . .
H29 H 1.1007 1.0262 0.2823 0.045 Uiso 1 1 calc R U . . .
C30 C 0.9598(2) 1.05550(16) 0.28520(15) 0.0297(6) Uani 1 1 d . . . . .
C31 C 0.7542(2) 1.12744(18) 0.12071(16) 0.0380(7) Uani 1 1 d . . . . .
H31 H 0.7248 1.1596 0.1539 0.046 Uiso 1 1 calc R U . . .
C32 C 0.7652(3) 1.1805(2) 0.0610(2) 0.0666(11) Uani 1 1 d . . . . .
H32A H 0.8163 1.2304 0.0842 0.100 Uiso 1 1 calc R U . . .
H32B H 0.6967 1.1960 0.0344 0.100 Uiso 1 1 calc R U . . .
H32C H 0.7898 1.1491 0.0257 0.100 Uiso 1 1 calc R U . . .
C33 C 0.6759(2) 1.04905(18) 0.08530(16) 0.0385(7) Uani 1 1 d . . . . .
H33A H 0.7047 1.0146 0.0547 0.058 Uiso 1 1 calc R U . . .
H33B H 0.6093 1.0637 0.0539 0.058 Uiso 1 1 calc R U . . .
H33C H 0.6633 1.0184 0.1245 0.058 Uiso 1 1 calc R U . . .
C34 C 0.9728(2) 1.03587(19) 0.36390(16) 0.0378(7) Uani 1 1 d . . . . .
H34 H 0.9009 1.0249 0.3683 0.045 Uiso 1 1 calc R U . . .
C35 C 1.0258(3) 0.9603(2) 0.38336(19) 0.0548(9) Uani 1 1 d . . . . .
H35A H 1.0277 0.9491 0.4334 0.082 Uiso 1 1 calc R U . . .
H35B H 1.0979 0.9705 0.3819 0.082 Uiso 1 1 calc R U . . .
H35C H 0.9858 0.9125 0.3472 0.082 Uiso 1 1 calc R U . . .
C36 C 1.0332(5) 1.1093(3) 0.4187(2) 0.110(2) Uani 1 1 d . . . . .
H36A H 1.1005 1.1260 0.4109 0.165 Uiso 1 1 calc R U . . .
H36B H 1.0466 1.0949 0.4694 0.165 Uiso 1 1 calc R U . . .
H36C H 0.9921 1.1550 0.4116 0.165 Uiso 1 1 calc R U . . .
C37 C 0.8890(2) 0.62562(15) 0.13135(13) 0.0248(5) Uani 1 1 d . . . . .
H37 H 0.9119 0.6130 0.0901 0.030 Uiso 1 1 calc R U . . .
C38 C 0.88067(19) 0.57370(15) 0.18084(13) 0.0237(5) Uani 1 1 d . . . . .
H38 H 0.8958 0.5187 0.1793 0.028 Uiso 1 1 calc R U . . .
C39 C 0.8748(2) 0.76945(14) 0.11038(13) 0.0222(5) Uani 1 1 d . . . . .
C40 C 0.9784(2) 0.80475(15) 0.11770(14) 0.0256(6) Uani 1 1 d . . . . .
C41 C 0.9916(2) 0.86739(16) 0.07495(15) 0.0306(6) Uani 1 1 d . . . . .
H41 H 1.0610 0.8914 0.0789 0.037 Uiso 1 1 calc R U . . .
C42 C 0.9064(2) 0.89556(17) 0.02682(15) 0.0329(6) Uani 1 1 d . . . . .
H42 H 0.9173 0.9381 -0.0021 0.039 Uiso 1 1 calc R U . . .
C43 C 0.8055(2) 0.86181(16) 0.02087(15) 0.0307(6) Uani 1 1 d . . . . .
H43 H 0.7472 0.8821 -0.0118 0.037 Uiso 1 1 calc R U . . .
C44 C 0.7871(2) 0.79814(15) 0.06211(14) 0.0260(6) Uani 1 1 d . . . . .
C45 C 1.0743(2) 0.77750(16) 0.17200(14) 0.0296(6) Uani 1 1 d . . . . .
H45 H 1.0486 0.7308 0.1956 0.035 Uiso 1 1 calc R U . . .
C46 C 1.1464(2) 0.7459(2) 0.13232(18) 0.0443(8) Uani 1 1 d . . . . .
H46A H 1.1070 0.6990 0.0949 0.066 Uiso 1 1 calc R U . . .
H46B H 1.2066 0.7280 0.1687 0.066 Uiso 1 1 calc R U . . .
H46C H 1.1719 0.7902 0.1079 0.066 Uiso 1 1 calc R U . . .
C47 C 1.1352(3) 0.8468(2) 0.23378(18) 0.0494(8) Uani 1 1 d . . . . .
H47A H 1.1594 0.8943 0.2120 0.074 Uiso 1 1 calc R U . . .
H47B H 1.1963 0.8275 0.2680 0.074 Uiso 1 1 calc R U . . .
H47C H 1.0892 0.8634 0.2611 0.074 Uiso 1 1 calc R U . . .
C48 C 0.6746(2) 0.75896(16) 0.05120(15) 0.0291(6) Uani 1 1 d . . . . .
H48 H 0.6765 0.7245 0.0925 0.035 Uiso 1 1 calc R U . . .
C49 C 0.6291(2) 0.70222(18) -0.02262(18) 0.0423(7) Uani 1 1 d . . . . .
H49A H 0.6253 0.7350 -0.0640 0.064 Uiso 1 1 calc R U . . .
H49B H 0.5581 0.6750 -0.0278 0.064 Uiso 1 1 calc R U . . .
H49C H 0.6746 0.6603 -0.0234 0.064 Uiso 1 1 calc R U . . .
C50 C 0.6027(2) 0.82345(18) 0.05363(16) 0.0343(6) Uani 1 1 d . . . . .
H50A H 0.6315 0.8589 0.1014 0.051 Uiso 1 1 calc R U . . .
H50B H 0.5320 0.7955 0.0480 0.051 Uiso 1 1 calc R U . . .
H50C H 0.5987 0.8573 0.0130 0.051 Uiso 1 1 calc R U . . .
C51 C 0.84470(19) 0.57049(15) 0.29792(13) 0.0206(5) Uani 1 1 d . . . . .
C52 C 0.9127(2) 0.60454(16) 0.37007(14) 0.0248(5) Uani 1 1 d . . . . .
C53 C 0.9113(2) 0.56081(18) 0.42946(15) 0.0321(6) Uani 1 1 d . . . . .
H53 H 0.9551 0.5834 0.4784 0.038 Uiso 1 1 calc R U . . .
C54 C 0.8478(2) 0.48534(18) 0.41903(15) 0.0349(7) Uani 1 1 d . . . . .
H54 H 0.8490 0.4563 0.4604 0.042 Uiso 1 1 calc R U . . .
C55 C 0.7830(2) 0.45242(17) 0.34866(15) 0.0304(6) Uani 1 1 d . . . . .
H55 H 0.7401 0.4003 0.3418 0.037 Uiso 1 1 calc R U . . .
C56 C 0.77896(19) 0.49400(15) 0.28713(14) 0.0235(5) Uani 1 1 d . . . . .
C57 C 0.9895(2) 0.68393(16) 0.38186(14) 0.0274(6) Uani 1 1 d . . . . .
H57 H 0.9507 0.7238 0.3508 0.033 Uiso 1 1 calc R U . . .
C58 C 1.0330(2) 0.72499(18) 0.46188(15) 0.0368(7) Uani 1 1 d . . . . .
H58A H 0.9746 0.7315 0.4806 0.055 Uiso 1 1 calc R U . . .
H58B H 1.0732 0.7794 0.4639 0.055 Uiso 1 1 calc R U . . .
H58C H 1.0793 0.6906 0.4927 0.055 Uiso 1 1 calc R U . . .
C59 C 1.0804(2) 0.66747(18) 0.35383(16) 0.0346(6) Uani 1 1 d . . . . .
H59A H 1.1213 0.6297 0.3842 0.052 Uiso 1 1 calc R U . . .
H59B H 1.1263 0.7197 0.3576 0.052 Uiso 1 1 calc R U . . .
H59C H 1.0518 0.6425 0.3017 0.052 Uiso 1 1 calc R U . . .
C60 C 0.7009(2) 0.45648(16) 0.21153(14) 0.0269(6) Uani 1 1 d . . . . .
H60 H 0.7021 0.4973 0.1754 0.032 Uiso 1 1 calc R U . . .
C61 C 0.7291(2) 0.37596(17) 0.18200(16) 0.0353(7) Uani 1 1 d . . . . .
H61A H 0.7998 0.3866 0.1781 0.053 Uiso 1 1 calc R U . . .
H61B H 0.6777 0.3551 0.1328 0.053 Uiso 1 1 calc R U . . .
H61C H 0.7277 0.3347 0.2163 0.053 Uiso 1 1 calc R U . . .
C62 C 0.5888(2) 0.44034(18) 0.21449(17) 0.0376(7) Uani 1 1 d . . . . .
H62A H 0.5843 0.3977 0.2470 0.056 Uiso 1 1 calc R U . . .
H62B H 0.5391 0.4216 0.1642 0.056 Uiso 1 1 calc R U . . .
H62C H 0.5710 0.4914 0.2341 0.056 Uiso 1 1 calc R U . . .
Li2 Li 0.1968(4) 0.3844(3) 0.2454(3) 0.0315(9) Uani 1 1 d . U . . .
N7 N 0.2595(2) 0.50472(15) 0.23367(14) 0.0392(6) Uani 1 1 d . . . . .
N8 N 0.1083(2) 0.37272(18) 0.12966(14) 0.0466(7) Uani 1 1 d . . . . .
N9 N 0.12091(18) 0.36478(14) 0.32534(13) 0.0319(5) Uani 1 1 d . U . . .
N10 N 0.2953(11) 0.2982(9) 0.2975(6) 0.042(2) Uani 0.5 1 d . U P A 1
N10A N 0.2867(11) 0.2925(9) 0.2781(6) 0.043(2) Uani 0.5 1 d . U P A 2
C63 C 0.1919(3) 0.5188(2) 0.1595(2) 0.0615(10) Uani 1 1 d . . . . .
H63A H 0.2299 0.5628 0.1409 0.074 Uiso 1 1 calc R U . . .
H63B H 0.1274 0.5383 0.1639 0.074 Uiso 1 1 calc R U . . .
C64 C 0.1609(3) 0.4420(2) 0.1043(2) 0.0619(10) Uani 1 1 d . . . . .
H64A H 0.1130 0.4540 0.0562 0.074 Uiso 1 1 calc R U . . .
H64B H 0.2248 0.4261 0.0958 0.074 Uiso 1 1 calc R U . . .
C65 C 0.2666(4) 0.5755(2) 0.2869(2) 0.0657(11) Uani 1 1 d . . . . .
H65A H 0.2998 0.6253 0.2731 0.099 Uiso 1 1 calc R U . . .
H65B H 0.3092 0.5660 0.3369 0.099 Uiso 1 1 calc R U . . .
H65C H 0.1957 0.5828 0.2866 0.099 Uiso 1 1 calc R U . . .
C66 C 0.3661(3) 0.4972(3) 0.2325(3) 0.0749(13) Uani 1 1 d . . . . .
H66A H 0.3625 0.4499 0.1968 0.112 Uiso 1 1 calc R U . . .
H66B H 0.4110 0.4890 0.2823 0.112 Uiso 1 1 calc R U . . .
H66C H 0.3960 0.5478 0.2178 0.112 Uiso 1 1 calc R U . . .
C67 C 0.0030(3) 0.3872(4) 0.1295(3) 0.1050(19) Uani 1 1 d . . . . .
H67A H 0.0104 0.4312 0.1694 0.157 Uiso 1 1 calc R U . . .
H67B H -0.0354 0.3363 0.1377 0.157 Uiso 1 1 calc R U . . .
H67C H -0.0360 0.4038 0.0814 0.157 Uiso 1 1 calc R U . . .
C68 C 0.0951(5) 0.2986(3) 0.0788(3) 0.110(2) Uani 1 1 d . . . . .
H68A H 0.0548 0.3077 0.0281 0.165 Uiso 1 1 calc R U . . .
H68B H 0.0570 0.2523 0.0938 0.165 Uiso 1 1 calc R U . . .
H68C H 0.1645 0.2859 0.0801 0.165 Uiso 1 1 calc R U . . .
C69 C 0.2477(10) 0.2693(8) 0.3523(6) 0.0416(19) Uani 0.5 1 d . U P A 1
H69A H 0.2511 0.2095 0.3534 0.050 Uiso 0.5 1 calc R U P A 1
H69B H 0.2916 0.2978 0.4020 0.050 Uiso 0.5 1 calc R U P A 1
C69A C 0.2502(13) 0.2633(10) 0.3369(7) 0.064(3) Uani 0.5 1 d . U P A 2
H69C H 0.3105 0.2454 0.3744 0.076 Uiso 0.5 1 calc R U P A 2
H69D H 0.1963 0.2137 0.3151 0.076 Uiso 0.5 1 calc R U P A 2
C70 C 0.1456(8) 0.2806(5) 0.3411(6) 0.071(3) Uani 0.5 1 d . . P A 1
H70A H 0.1279 0.2678 0.3859 0.085 Uiso 0.5 1 calc R U P A 1
H70B H 0.0991 0.2402 0.2988 0.085 Uiso 0.5 1 calc R U P A 1
C70A C 0.1998(5) 0.3283(4) 0.3810(4) 0.0394(15) Uani 0.5 1 d . . P A 2
H70C H 0.1664 0.2988 0.4129 0.047 Uiso 0.5 1 calc R U P A 2
H70D H 0.2562 0.3722 0.4131 0.047 Uiso 0.5 1 calc R U P A 2
C71A C 0.1003(6) 0.4415(4) 0.3624(4) 0.0456(16) Uani 0.5 1 d . . P A 2
H71A H 0.1667 0.4794 0.3855 0.068 Uiso 0.5 1 calc R U P A 2
H71B H 0.0697 0.4269 0.4008 0.068 Uiso 0.5 1 calc R U P A 2
H71C H 0.0509 0.4683 0.3253 0.068 Uiso 0.5 1 calc R U P A 2
C71 C 0.1820(6) 0.4246(5) 0.3876(4) 0.0566(19) Uani 0.5 1 d . . P A 1
H71D H 0.1737 0.4064 0.4334 0.085 Uiso 0.5 1 calc R U P A 1
H71E H 0.1574 0.4781 0.3804 0.085 Uiso 0.5 1 calc R U P A 1
H71F H 0.2565 0.4302 0.3915 0.085 Uiso 0.5 1 calc R U P A 1
C72A C 0.0208(5) 0.3082(4) 0.2983(4) 0.0463(17) Uani 0.5 1 d . . P A 2
H72A H -0.0326 0.3342 0.2633 0.069 Uiso 0.5 1 calc R U P A 2
H72B H -0.0024 0.2955 0.3404 0.069 Uiso 0.5 1 calc R U P A 2
H72C H 0.0302 0.2570 0.2729 0.069 Uiso 0.5 1 calc R U P A 2
C72 C 0.0085(6) 0.3653(6) 0.3113(5) 0.064(2) Uani 0.5 1 d . . P A 1
H72D H -0.0077 0.4211 0.3031 0.097 Uiso 0.5 1 calc R U P A 1
H72E H -0.0099 0.3486 0.3543 0.097 Uiso 0.5 1 calc R U P A 1
H72F H -0.0323 0.3266 0.2669 0.097 Uiso 0.5 1 calc R U P A 1
C73A C 0.2348(5) 0.2217(4) 0.2174(5) 0.053(2) Uani 0.5 1 d . . P A 2
H73A H 0.1582 0.2152 0.2059 0.079 Uiso 0.5 1 calc R U P A 2
H73B H 0.2603 0.1708 0.2340 0.079 Uiso 0.5 1 calc R U P A 2
H73C H 0.2521 0.2331 0.1726 0.079 Uiso 0.5 1 calc R U P A 2
C73 C 0.3197(10) 0.2393(6) 0.2486(6) 0.093(4) Uani 0.5 1 d . . P A 1
H73D H 0.3743 0.2096 0.2778 0.139 Uiso 0.5 1 calc R U P A 1
H73E H 0.3454 0.2680 0.2132 0.139 Uiso 0.5 1 calc R U P A 1
H73F H 0.2561 0.1998 0.2213 0.139 Uiso 0.5 1 calc R U P A 1
C74 C 0.4040(6) 0.3503(6) 0.3438(5) 0.074(3) Uani 0.5 1 d . . P A 1
H74A H 0.3928 0.3987 0.3721 0.112 Uiso 0.5 1 calc R U P A 1
H74B H 0.4414 0.3686 0.3102 0.112 Uiso 0.5 1 calc R U P A 1
H74C H 0.4461 0.3165 0.3783 0.112 Uiso 0.5 1 calc R U P A 1
C74A C 0.3988(5) 0.2952(4) 0.3009(4) 0.0436(16) Uani 0.5 1 d . . P A 2
H74D H 0.4327 0.3374 0.3439 0.065 Uiso 0.5 1 calc R U P A 2
H74E H 0.4238 0.3088 0.2597 0.065 Uiso 0.5 1 calc R U P A 2
H74F H 0.4165 0.2411 0.3146 0.065 Uiso 0.5 1 calc R U P A 2
C75 C 0.4612(3) 0.65767(19) 0.11288(17) 0.0406(7) Uani 1 1 d . . . . .
H75 H 0.5166 0.6910 0.1521 0.049 Uiso 1 1 calc R U . . .
C76 C 0.4761(3) 0.5819(2) 0.08540(18) 0.0471(8) Uani 1 1 d . . . . .
H76 H 0.5419 0.5631 0.1049 0.057 Uiso 1 1 calc R U . . .
C77 C 0.3942(4) 0.5335(2) 0.0290(2) 0.0575(10) Uani 1 1 d . . . . .
H77 H 0.4034 0.4808 0.0100 0.069 Uiso 1 1 calc R U . . .
C78 C 0.2986(3) 0.5617(2) 0.00049(18) 0.0551(10) Uani 1 1 d . . . . .
H78 H 0.2423 0.5286 -0.0382 0.066 Uiso 1 1 calc R U . . .
C79 C 0.2856(3) 0.6377(2) 0.02816(18) 0.0487(8) Uani 1 1 d . . . . .
H79 H 0.2202 0.6573 0.0086 0.058 Uiso 1 1 calc R U . . .
C80 C 0.3666(2) 0.68526(19) 0.08386(18) 0.0418(7) Uani 1 1 d . . . . .
H80 H 0.3573 0.7380 0.1027 0.050 Uiso 1 1 calc R U . . .
C81 C 0.5734(3) 0.4512(2) 0.4931(2) 0.0673(11) Uani 1 1 d . . . . .
H81 H 0.6232 0.4170 0.4883 0.081 Uiso 1 1 calc R U . . .
C82 C 0.5746(3) 0.5262(2) 0.4686(2) 0.0540(9) Uani 1 1 d . . . . .
H82 H 0.6260 0.5452 0.4470 0.065 Uiso 1 1 calc R U . . .
C83 C 0.5008(3) 0.5752(2) 0.4749(2) 0.0689(12) Uani 1 1 d . . . . .
H83 H 0.5013 0.6276 0.4570 0.083 Uiso 1 1 calc R U . . .
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'
B B 0.0090 0.0039 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 6 1 0.0520
3 -6 -1 0.0370
0 0 1 0.0460
0 0 -1 0.0420
2 2 -1 0.0590
-2 -2 1 0.0430
2 2 3 0.0510
2 6 -5 0.0480
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 Li1 55.63(10) . . ?
C2 Fe1 Li1 89.37(11) . . ?
C2 Fe1 C1 40.35(9) . . ?
C2 Fe1 C5 67.58(10) . . ?
C2 Fe1 C6 136.97(11) . . ?
C2 Fe1 C10 177.24(12) . . ?
C3 Fe1 Li1 123.90(11) . . ?
C3 Fe1 C1 68.27(10) . . ?
C3 Fe1 C2 40.71(10) . . ?
C3 Fe1 C4 40.85(11) . . ?
C3 Fe1 C5 68.34(11) . . ?
C3 Fe1 C6 177.29(12) . . ?
C3 Fe1 C7 137.67(12) . . ?
C3 Fe1 C9 112.93(13) . . ?
C3 Fe1 C10 142.03(12) . . ?
C4 Fe1 Li1 110.24(12) . . ?
C4 Fe1 C1 68.20(10) . . ?
C4 Fe1 C2 68.39(11) . . ?
C4 Fe1 C5 40.90(10) . . ?
C4 Fe1 C6 141.49(11) . . ?
C4 Fe1 C7 177.91(13) . . ?
C4 Fe1 C10 113.97(13) . . ?
C5 Fe1 Li1 69.34(11) . . ?
C5 Fe1 C1 39.80(10) . . ?
C5 Fe1 C6 112.67(10) . . ?
C5 Fe1 C10 113.09(13) . . ?
C6 Fe1 Li1 55.15(10) . . ?
C6 Fe1 C1 110.75(9) . . ?
C7 Fe1 Li1 69.15(12) . . ?
C7 Fe1 C1 110.09(12) . . ?
C7 Fe1 C2 109.54(13) . . ?
C7 Fe1 C5 138.42(12) . . ?
C7 Fe1 C6 39.93(11) . . ?
C7 Fe1 C10 68.09(14) . . ?
C8 Fe1 Li1 111.70(14) . . ?
C8 Fe1 C1 140.87(16) . . ?
C8 Fe1 C2 112.46(14) . . ?
C8 Fe1 C3 110.95(12) . . ?
C8 Fe1 C4 138.06(13) . . ?
C8 Fe1 C5 178.94(14) . . ?
C8 Fe1 C6 68.08(11) . . ?
C8 Fe1 C7 42.63(14) . . ?
C8 Fe1 C9 40.44(16) . . ?
C8 Fe1 C10 66.93(16) . . ?
C9 Fe1 Li1 123.17(13) . . ?
C9 Fe1 C1 178.12(14) . . ?
C9 Fe1 C2 141.49(13) . . ?
C9 Fe1 C4 111.65(15) . . ?
C9 Fe1 C5 138.92(16) . . ?
C9 Fe1 C6 68.13(12) . . ?
C9 Fe1 C7 70.10(16) . . ?
C9 Fe1 C10 39.67(13) . . ?
C10 Fe1 Li1 88.41(11) . . ?
C10 Fe1 C1 138.53(11) . . ?
C10 Fe1 C6 40.28(11) . . ?
N1 Li1 Fe1 76.09(16) . . ?
N1 Li1 C1 33.48(11) . . ?
N1 Li1 C6 118.9(2) . . ?
C1 Li1 Fe1 44.00(9) . . ?
N4 Li1 Fe1 76.45(15) . . ?
N4 Li1 N1 152.5(3) . . ?
N4 Li1 C1 119.8(2) . . ?
N4 Li1 C6 33.98(11) . . ?
C6 Li1 Fe1 44.06(9) . . ?
C6 Li1 C1 88.04(17) . . ?
C1 N1 Li1 96.87(19) . . ?
B1 N1 Li1 140.7(2) . . ?
B1 N1 C1 120.5(2) . . ?
Fe1 C1 Li1 80.37(12) . . ?
N1 C1 Fe1 126.61(16) . . ?
N1 C1 Li1 49.65(15) . . ?
N1 C1 C2 129.0(2) . . ?
N1 C1 C5 125.0(2) . . ?
C2 C1 Fe1 67.03(13) . . ?
C2 C1 Li1 130.3(2) . . ?
C5 C1 Fe1 67.87(14) . . ?
C5 C1 Li1 94.40(18) . . ?
C5 C1 C2 105.8(2) . . ?
N1 B1 N2 132.8(2) . . ?
N1 B1 N3 125.0(2) . . ?
N3 B1 N2 102.1(2) . . ?
Fe1 C2 H2 124.6 . . ?
C1 C2 Fe1 72.63(14) . . ?
C1 C2 H2 125.3 . . ?
C3 C2 Fe1 69.01(14) . . ?
C3 C2 C1 109.3(2) . . ?
C3 C2 H2 125.3 . . ?
N4 B2 N5 126.0(2) . . ?
N4 B2 N6 131.9(2) . . ?
N5 B2 N6 102.02(19) . . ?
C11 N2 B1 109.0(2) . . ?
C11 N2 C13 119.8(2) . . ?
C13 N2 B1 131.2(2) . . ?
Fe1 C3 H3 125.6 . . ?
C2 C3 Fe1 70.29(14) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 Fe1 69.65(15) . . ?
C4 C3 C2 107.9(2) . . ?
C4 C3 H3 126.1 . . ?
C12 N3 B1 109.1(2) . . ?
C12 N3 C25 120.4(2) . . ?
C25 N3 B1 129.9(2) . . ?
Fe1 C4 H4 125.2 . . ?
C3 C4 Fe1 69.50(16) . . ?
C3 C4 H4 126.2 . . ?
C3 C4 C5 107.6(2) . . ?
C5 C4 Fe1 70.70(15) . . ?
C5 C4 H4 126.2 . . ?
B2 N4 Li1 144.2(2) . . ?
B2 N4 C6 118.5(2) . . ?
C6 N4 Li1 95.91(19) . . ?
Fe1 C5 H5 125.5 . . ?
C1 C5 Fe1 72.33(14) . . ?
C1 C5 C4 109.3(2) . . ?
C1 C5 H5 125.3 . . ?
C4 C5 Fe1 68.39(16) . . ?
C4 C5 H5 125.3 . . ?
C37 N5 B2 109.38(19) . . ?
C37 N5 C39 119.99(19) . . ?
C39 N5 B2 129.90(19) . . ?
Fe1 C6 Li1 80.79(13) . . ?
N4 C6 Fe1 127.04(17) . . ?
N4 C6 Li1 50.12(15) . . ?
N4 C6 C7 126.8(3) . . ?
N4 C6 C10 126.3(3) . . ?
C7 C6 Fe1 66.89(15) . . ?
C7 C6 Li1 94.5(2) . . ?
C7 C6 C10 106.8(3) . . ?
C10 C6 Fe1 68.10(15) . . ?
C10 C6 Li1 130.2(2) . . ?
C38 N6 B2 108.41(19) . . ?
C38 N6 C51 118.45(19) . . ?
C51 N6 B2 132.70(19) . . ?
Fe1 C7 H7 123.8 . . ?
C6 C7 Fe1 73.19(16) . . ?
C6 C7 H7 126.9 . . ?
C6 C7 C8 106.2(3) . . ?
C8 C7 Fe1 67.73(17) . . ?
C8 C7 H7 126.9 . . ?
Fe1 C8 H8 125.9 . . ?
C7 C8 Fe1 69.64(16) . . ?
C7 C8 H8 125.5 . . ?
C9 C8 Fe1 70.5(2) . . ?
C9 C8 C7 109.0(3) . . ?
C9 C8 H8 125.5 . . ?
Fe1 C9 H9 124.6 . . ?
C8 C9 Fe1 69.0(2) . . ?
C8 C9 H9 126.1 . . ?
C10 C9 Fe1 71.83(18) . . ?
C10 C9 C8 107.7(3) . . ?
C10 C9 H9 126.1 . . ?
Fe1 C10 H10 126.5 . . ?
C6 C10 Fe1 71.62(15) . . ?
C6 C10 H10 124.9 . . ?
C9 C10 Fe1 68.50(19) . . ?
C9 C10 C6 110.1(3) . . ?
C9 C10 H10 124.9 . . ?
N2 C11 H11 125.1 . . ?
C12 C11 N2 109.8(2) . . ?
C12 C11 H11 125.1 . . ?
N3 C12 H12 125.0 . . ?
C11 C12 N3 109.9(2) . . ?
C11 C12 H12 125.0 . . ?
C14 C13 N2 119.8(2) . . ?
C14 C13 C18 120.7(2) . . ?
C18 C13 N2 119.5(2) . . ?
C13 C14 C19 122.3(2) . . ?
C15 C14 C13 118.6(2) . . ?
C15 C14 C19 119.1(2) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.2(2) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.5(3) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.1 . . ?
C16 C17 C18 121.8(2) . . ?
C18 C17 H17 119.1 . . ?
C13 C18 C22 120.3(2) . . ?
C17 C18 C13 118.2(2) . . ?
C17 C18 C22 121.5(2) . . ?
C14 C19 H19 107.7 . . ?
C14 C19 C20 112.7(2) . . ?
C14 C19 C21 110.2(2) . . ?
C20 C19 H19 107.7 . . ?
C20 C19 C21 110.5(2) . . ?
C21 C19 H19 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22 107.4 . . ?
C18 C22 C23 110.2(2) . . ?
C23 C22 H22 107.4 . . ?
C24 C22 C18 113.9(2) . . ?
C24 C22 H22 107.4 . . ?
C24 C22 C23 110.3(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N3 119.1(2) . . ?
C30 C25 N3 119.6(2) . . ?
C30 C25 C26 121.3(2) . . ?
C25 C26 C31 120.5(2) . . ?
C27 C26 C25 118.0(3) . . ?
C27 C26 C31 121.3(3) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.3(3) . . ?
C28 C27 H27 119.3 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.1(3) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.2(3) . . ?
C30 C29 H29 119.4 . . ?
C25 C30 C34 121.2(2) . . ?
C29 C30 C25 118.0(3) . . ?
C29 C30 C34 120.7(3) . . ?
C26 C31 H31 107.7 . . ?
C32 C31 C26 114.4(3) . . ?
C32 C31 H31 107.7 . . ?
C32 C31 C33 110.1(3) . . ?
C33 C31 C26 109.0(2) . . ?
C33 C31 H31 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34 107.8 . . ?
C35 C34 C30 113.7(2) . . ?
C35 C34 H34 107.8 . . ?
C36 C34 C30 109.7(3) . . ?
C36 C34 H34 107.8 . . ?
C36 C34 C35 109.9(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N5 C37 H37 125.0 . . ?
C38 C37 N5 110.0(2) . . ?
C38 C37 H37 125.0 . . ?
N6 C38 H38 124.9 . . ?
C37 C38 N6 110.2(2) . . ?
C37 C38 H38 124.9 . . ?
C40 C39 N5 119.2(2) . . ?
C44 C39 N5 119.9(2) . . ?
C44 C39 C40 120.8(2) . . ?
C39 C40 C45 121.7(2) . . ?
C41 C40 C39 118.3(2) . . ?
C41 C40 C45 120.0(2) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 C40 121.6(3) . . ?
C42 C41 H41 119.2 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.9(3) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 119.4 . . ?
C42 C43 C44 121.2(3) . . ?
C44 C43 H43 119.4 . . ?
C39 C44 C48 121.7(2) . . ?
C43 C44 C39 118.3(2) . . ?
C43 C44 C48 119.9(2) . . ?
C40 C45 H45 107.7 . . ?
C40 C45 C46 111.6(2) . . ?
C40 C45 C47 111.2(2) . . ?
C46 C45 H45 107.7 . . ?
C47 C45 H45 107.7 . . ?
C47 C45 C46 110.6(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48 108.1 . . ?
C44 C48 C49 110.2(2) . . ?
C44 C48 C50 112.4(2) . . ?
C49 C48 H48 108.1 . . ?
C49 C48 C50 109.8(2) . . ?
C50 C48 H48 108.1 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 N6 119.6(2) . . ?
C56 C51 N6 119.9(2) . . ?
C56 C51 C52 120.5(2) . . ?
C51 C52 C57 121.1(2) . . ?
C53 C52 C51 118.0(2) . . ?
C53 C52 C57 120.8(2) . . ?
C52 C53 H53 119.2 . . ?
C54 C53 C52 121.7(3) . . ?
C54 C53 H53 119.2 . . ?
C53 C54 H54 120.1 . . ?
C55 C54 C53 119.8(2) . . ?
C55 C54 H54 120.1 . . ?
C54 C55 H55 119.4 . . ?
C54 C55 C56 121.3(3) . . ?
C56 C55 H55 119.4 . . ?
C51 C56 C60 122.7(2) . . ?
C55 C56 C51 118.7(2) . . ?
C55 C56 C60 118.6(2) . . ?
C52 C57 H57 107.5 . . ?
C52 C57 C59 109.9(2) . . ?
C58 C57 C52 114.2(2) . . ?
C58 C57 H57 107.5 . . ?
C58 C57 C59 110.0(2) . . ?
C59 C57 H57 107.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C60 H60 107.9 . . ?
C56 C60 C61 112.6(2) . . ?
C56 C60 C62 111.0(2) . . ?
C61 C60 H60 107.9 . . ?
C62 C60 H60 107.9 . . ?
C62 C60 C61 109.3(2) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N7 Li2 N8 86.8(2) . . ?
N7 Li2 N9 120.9(2) . . ?
N7 Li2 N10 122.1(5) . . ?
N7 Li2 C70 146.2(3) . . ?
N8 Li2 N10 124.7(4) . . ?
N8 Li2 C70 122.6(3) . . ?
N9 Li2 N8 121.0(2) . . ?
N9 Li2 N10 85.6(3) . . ?
N9 Li2 C70 32.01(18) . . ?
N10 Li2 C70 57.2(3) . . ?
N10A Li2 N7 123.9(5) . . ?
N10A Li2 N8 115.4(4) . . ?
N10A Li2 N9 92.0(3) . . ?
C63 N7 Li2 103.6(2) . . ?
C65 N7 Li2 121.5(2) . . ?
C65 N7 C63 108.6(3) . . ?
C65 N7 C66 108.6(3) . . ?
C66 N7 Li2 104.3(2) . . ?
C66 N7 C63 110.0(3) . . ?
C64 N8 Li2 102.6(2) . . ?
C64 N8 C67 111.1(3) . . ?
C67 N8 Li2 102.9(3) . . ?
C68 N8 Li2 123.2(3) . . ?
C68 N8 C64 108.7(3) . . ?
C68 N8 C67 108.0(4) . . ?
C70 N9 Li2 99.2(3) . . ?
C70A N9 Li2 101.3(3) . . ?
C70A N9 C71A 108.6(4) . . ?
C71A N9 Li2 115.1(3) . . ?
C71 N9 Li2 103.4(3) . . ?
C71 N9 C70 109.9(6) . . ?
C71 N9 C72 110.2(5) . . ?
C72A N9 Li2 115.2(4) . . ?
C72A N9 C70A 109.9(4) . . ?
C72A N9 C71A 106.5(5) . . ?
C72 N9 Li2 124.2(4) . . ?
C72 N9 C70 109.0(5) . . ?
C69 N10 Li2 103.3(6) . . ?
C69 N10 C74 105.8(8) . . ?
C73 N10 Li2 116.3(7) . . ?
C73 N10 C69 119.7(11) . . ?
C73 N10 C74 104.5(9) . . ?
C74 N10 Li2 106.2(8) . . ?
C69A N10A Li2 101.9(6) . . ?
C69A N10A C73A 100.0(11) . . ?
C73A N10A Li2 103.6(7) . . ?
C74A N10A Li2 130.0(10) . . ?
C74A N10A C69A 108.3(8) . . ?
C74A N10A C73A 109.1(7) . . ?
N7 C63 H63A 109.2 . . ?
N7 C63 H63B 109.2 . . ?
N7 C63 C64 112.3(3) . . ?
H63A C63 H63B 107.9 . . ?
C64 C63 H63A 109.2 . . ?
C64 C63 H63B 109.2 . . ?
N8 C64 C63 112.4(3) . . ?
N8 C64 H64A 109.1 . . ?
N8 C64 H64B 109.1 . . ?
C63 C64 H64A 109.1 . . ?
C63 C64 H64B 109.1 . . ?
H64A C64 H64B 107.9 . . ?
N7 C65 H65A 109.5 . . ?
N7 C65 H65B 109.5 . . ?
N7 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N7 C66 H66A 109.5 . . ?
N7 C66 H66B 109.5 . . ?
N7 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N8 C67 H67A 109.5 . . ?
N8 C67 H67B 109.5 . . ?
N8 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N8 C68 H68A 109.5 . . ?
N8 C68 H68B 109.5 . . ?
N8 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N10 C69 H69A 108.1 . . ?
N10 C69 H69B 108.1 . . ?
H69A C69 H69B 107.3 . . ?
C70 C69 N10 116.9(8) . . ?
C70 C69 H69A 108.1 . . ?
C70 C69 H69B 108.1 . . ?
N10A C69A H69C 107.9 . . ?
N10A C69A H69D 107.9 . . ?
N10A C69A C70A 117.6(9) . . ?
H69C C69A H69D 107.2 . . ?
C70A C69A H69C 107.9 . . ?
C70A C69A H69D 107.9 . . ?
Li2 C70 H70A 154.9 . . ?
Li2 C70 H70B 91.8 . . ?
N9 C70 Li2 48.8(2) . . ?
N9 C70 H70A 108.3 . . ?
N9 C70 H70B 108.3 . . ?
C69 C70 Li2 79.6(5) . . ?
C69 C70 N9 116.0(8) . . ?
C69 C70 H70A 108.3 . . ?
C69 C70 H70B 108.3 . . ?
H70A C70 H70B 107.4 . . ?
N9 C70A C69A 108.5(6) . . ?
N9 C70A H70C 110.0 . . ?
N9 C70A H70D 110.0 . . ?
C69A C70A H70C 110.0 . . ?
C69A C70A H70D 110.0 . . ?
H70C C70A H70D 108.4 . . ?
N9 C71A H71A 109.5 . . ?
N9 C71A H71B 109.5 . . ?
N9 C71A H71C 109.5 . . ?
H71A C71A H71B 109.5 . . ?
H71A C71A H71C 109.5 . . ?
H71B C71A H71C 109.5 . . ?
N9 C71 H71D 109.5 . . ?
N9 C71 H71E 109.5 . . ?
N9 C71 H71F 109.5 . . ?
H71D C71 H71E 109.5 . . ?
H71D C71 H71F 109.5 . . ?
H71E C71 H71F 109.5 . . ?
N9 C72A H72A 109.5 . . ?
N9 C72A H72B 109.5 . . ?
N9 C72A H72C 109.5 . . ?
H72A C72A H72B 109.5 . . ?
H72A C72A H72C 109.5 . . ?
H72B C72A H72C 109.5 . . ?
N9 C72 H72D 109.5 . . ?
N9 C72 H72E 109.5 . . ?
N9 C72 H72F 109.5 . . ?
H72D C72 H72E 109.5 . . ?
H72D C72 H72F 109.5 . . ?
H72E C72 H72F 109.5 . . ?
N10A C73A H73A 109.5 . . ?
N10A C73A H73B 109.5 . . ?
N10A C73A H73C 109.5 . . ?
H73A C73A H73B 109.5 . . ?
H73A C73A H73C 109.5 . . ?
H73B C73A H73C 109.5 . . ?
N10 C73 H73D 109.5 . . ?
N10 C73 H73E 109.5 . . ?
N10 C73 H73F 109.5 . . ?
H73D C73 H73E 109.5 . . ?
H73D C73 H73F 109.5 . . ?
H73E C73 H73F 109.5 . . ?
N10 C74 H74A 109.5 . . ?
N10 C74 H74B 109.5 . . ?
N10 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N10A C74A H74D 109.5 . . ?
N10A C74A H74E 109.5 . . ?
N10A C74A H74F 109.5 . . ?
H74D C74A H74E 109.5 . . ?
H74D C74A H74F 109.5 . . ?
H74E C74A H74F 109.5 . . ?
C76 C75 H75 119.9 . . ?
C80 C75 H75 119.9 . . ?
C80 C75 C76 120.2(3) . . ?
C75 C76 H76 120.3 . . ?
C75 C76 C77 119.4(3) . . ?
C77 C76 H76 120.3 . . ?
C76 C77 H77 120.0 . . ?
C76 C77 C78 119.9(3) . . ?
C78 C77 H77 120.0 . . ?
C77 C78 H78 120.1 . . ?
C79 C78 C77 119.8(3) . . ?
C79 C78 H78 120.1 . . ?
C78 C79 H79 120.0 . . ?
C80 C79 C78 120.0(3) . . ?
C80 C79 H79 120.0 . . ?
C75 C80 H80 119.7 . . ?
C79 C80 C75 120.6(3) . . ?
C79 C80 H80 119.7 . . ?
C82 C81 H81 120.3 . . ?
C82 C81 C83 119.4(4) . 2_666 ?
C83 C81 H81 120.3 2_666 . ?
C81 C82 H82 120.1 . . ?
C81 C82 C83 119.9(4) . . ?
C83 C82 H82 120.1 . . ?
C81 C83 C82 120.7(3) 2_666 . ?
C81 C83 H83 119.6 2_666 . ?
C82 C83 H83 119.6 . . ?
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 Li1 3.004(5) . ?
Fe1 C1 2.117(2) . ?
Fe1 C2 2.042(2) . ?
Fe1 C3 2.025(3) . ?
Fe1 C4 2.027(3) . ?
Fe1 C5 2.058(3) . ?
Fe1 C6 2.116(2) . ?
Fe1 C7 2.034(3) . ?
Fe1 C8 2.007(3) . ?
Fe1 C9 2.026(3) . ?
Fe1 C10 2.069(3) . ?
Li1 N1 1.931(5) . ?
Li1 C1 2.515(5) . ?
Li1 N4 1.927(5) . ?
Li1 C6 2.498(5) . ?
N1 C1 1.398(3) . ?
N1 B1 1.393(3) . ?
C1 C2 1.436(3) . ?
C1 C5 1.422(3) . ?
B1 N2 1.473(3) . ?
B1 N3 1.473(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.415(4) . ?
B2 N4 1.386(3) . ?
B2 N5 1.477(3) . ?
B2 N6 1.489(3) . ?
N2 C11 1.404(3) . ?
N2 C13 1.427(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.415(4) . ?
N3 C12 1.401(3) . ?
N3 C25 1.426(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.428(4) . ?
N4 C6 1.403(3) . ?
C5 H5 0.9500 . ?
N5 C37 1.396(3) . ?
N5 C39 1.428(3) . ?
C6 C7 1.419(4) . ?
C6 C10 1.442(4) . ?
N6 C38 1.406(3) . ?
N6 C51 1.430(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.469(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.339(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.405(3) . ?
C13 C18 1.410(3) . ?
C14 C15 1.394(4) . ?
C14 C19 1.521(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(4) . ?
C18 C22 1.523(3) . ?
C19 H19 1.0000 . ?
C19 C20 1.526(4) . ?
C19 C21 1.534(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.537(4) . ?
C22 C24 1.519(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.409(4) . ?
C25 C30 1.403(4) . ?
C26 C27 1.392(4) . ?
C26 C31 1.528(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.377(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.398(4) . ?
C30 C34 1.520(4) . ?
C31 H31 1.0000 . ?
C31 C32 1.520(4) . ?
C31 C33 1.522(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.519(4) . ?
C34 C36 1.496(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C38 1.342(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.411(4) . ?
C39 C44 1.409(3) . ?
C40 C41 1.390(4) . ?
C40 C45 1.521(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.376(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.401(4) . ?
C44 C48 1.522(4) . ?
C45 H45 1.0000 . ?
C45 C46 1.526(4) . ?
C45 C47 1.521(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48 1.0000 . ?
C48 C49 1.530(4) . ?
C48 C50 1.530(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.416(3) . ?
C51 C56 1.409(3) . ?
C52 C53 1.392(4) . ?
C52 C57 1.520(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.382(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.374(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.393(4) . ?
C56 C60 1.521(4) . ?
C57 H57 1.0000 . ?
C57 C58 1.519(4) . ?
C57 C59 1.534(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60 1.0000 . ?
C60 C61 1.535(4) . ?
C60 C62 1.528(4) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
Li2 N7 2.113(5) . ?
Li2 N8 2.132(5) . ?
Li2 N9 2.116(5) . ?
Li2 N10 2.144(11) . ?
Li2 N10A 2.062(11) . ?
Li2 C70 2.777(8) . ?
N7 C63 1.474(4) . ?
N7 C65 1.457(4) . ?
N7 C66 1.470(4) . ?
N8 C64 1.465(4) . ?
N8 C67 1.472(5) . ?
N8 C68 1.453(5) . ?
N9 C70 1.491(7) . ?
N9 C70A 1.468(6) . ?
N9 C71A 1.496(6) . ?
N9 C71 1.435(7) . ?
N9 C72A 1.464(7) . ?
N9 C72 1.459(7) . ?
N10 C69 1.471(11) . ?
N10 C73 1.432(13) . ?
N10 C74 1.559(18) . ?
N10A C69A 1.454(11) . ?
N10A C73A 1.505(17) . ?
N10A C74A 1.433(14) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.504(5) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.367(14) . ?
C69A H69C 0.9900 . ?
C69A H69D 0.9900 . ?
C69A C70A 1.647(14) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70A H70C 0.9900 . ?
C70A H70D 0.9900 . ?
C71A H71A 0.9800 . ?
C71A H71B 0.9800 . ?
C71A H71C 0.9800 . ?
C71 H71D 0.9800 . ?
C71 H71E 0.9800 . ?
C71 H71F 0.9800 . ?
C72A H72A 0.9800 . ?
C72A H72B 0.9800 . ?
C72A H72C 0.9800 . ?
C72 H72D 0.9800 . ?
C72 H72E 0.9800 . ?
C72 H72F 0.9800 . ?
C73A H73A 0.9800 . ?
C73A H73B 0.9800 . ?
C73A H73C 0.9800 . ?
C73 H73D 0.9800 . ?
C73 H73E 0.9800 . ?
C73 H73F 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C74A H74D 0.9800 . ?
C74A H74E 0.9800 . ?
C74A H74F 0.9800 . ?
C75 H75 0.9500 . ?
C75 C76 1.375(4) . ?
C75 C80 1.370(4) . ?
C76 H76 0.9500 . ?
C76 C77 1.384(5) . ?
C77 H77 0.9500 . ?
C77 C78 1.385(5) . ?
C78 H78 0.9500 . ?
C78 C79 1.370(5) . ?
C79 H79 0.9500 . ?
C79 C80 1.366(4) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C81 C82 1.350(5) . ?
C81 C83 1.376(5) 2_666 ?
C82 H82 0.9500 . ?
C82 C83 1.384(5) . ?
C83 C81 1.376(5) 2_666 ?
C83 H83 0.9500 . ?
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
Fe1 C1 C2 C3 -59.50(17) . . . . ?
Fe1 C1 C5 C4 58.59(18) . . . . ?
Fe1 C2 C3 C4 -59.76(18) . . . . ?
Fe1 C3 C4 C5 -60.74(19) . . . . ?
Fe1 C4 C5 C1 -61.01(18) . . . . ?
Fe1 C6 C7 C8 59.98(18) . . . . ?
Fe1 C6 C10 C9 -57.8(2) . . . . ?
Fe1 C7 C8 C9 59.7(2) . . . . ?
Fe1 C8 C9 C10 61.8(2) . . . . ?
Fe1 C9 C10 C6 59.7(2) . . . . ?
Li1 N1 C1 Fe1 25.2(2) . . . . ?
Li1 N1 C1 C2 113.8(3) . . . . ?
Li1 N1 C1 C5 -61.8(3) . . . . ?
Li1 N1 B1 N2 -170.3(3) . . . . ?
Li1 N1 B1 N3 12.4(5) . . . . ?
Li1 C1 C2 Fe1 -53.3(2) . . . . ?
Li1 C1 C2 C3 -112.8(3) . . . . ?
Li1 C1 C5 Fe1 77.73(13) . . . . ?
Li1 C1 C5 C4 136.3(2) . . . . ?
Li1 N4 C6 Fe1 26.9(3) . . . . ?
Li1 N4 C6 C7 -60.2(3) . . . . ?
Li1 N4 C6 C10 115.4(3) . . . . ?
Li1 C6 C7 Fe1 77.97(14) . . . . ?
Li1 C6 C7 C8 138.0(2) . . . . ?
Li1 C6 C10 Fe1 -55.6(2) . . . . ?
Li1 C6 C10 C9 -113.4(3) . . . . ?
N1 C1 C2 Fe1 -119.4(2) . . . . ?
N1 C1 C2 C3 -178.9(2) . . . . ?
N1 C1 C5 Fe1 120.1(2) . . . . ?
N1 C1 C5 C4 178.7(2) . . . . ?
N1 B1 N2 C11 -177.5(3) . . . . ?
N1 B1 N2 C13 0.7(5) . . . . ?
N1 B1 N3 C12 177.4(3) . . . . ?
N1 B1 N3 C25 6.3(4) . . . . ?
C1 N1 B1 N2 -10.4(4) . . . . ?
C1 N1 B1 N3 172.4(2) . . . . ?
C1 C2 C3 Fe1 61.74(17) . . . . ?
C1 C2 C3 C4 2.0(3) . . . . ?
B1 N1 C1 Fe1 -142.2(2) . . . . ?
B1 N1 C1 Li1 -167.4(3) . . . . ?
B1 N1 C1 C2 -53.5(3) . . . . ?
B1 N1 C1 C5 130.8(3) . . . . ?
B1 N2 C11 C12 0.2(3) . . . . ?
B1 N2 C13 C14 116.6(3) . . . . ?
B1 N2 C13 C18 -63.7(3) . . . . ?
B1 N3 C12 C11 0.7(3) . . . . ?
B1 N3 C25 C26 101.4(3) . . . . ?
B1 N3 C25 C30 -80.5(4) . . . . ?
C2 C1 C5 Fe1 -56.40(16) . . . . ?
C2 C1 C5 C4 2.2(3) . . . . ?
C2 C3 C4 Fe1 60.16(18) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
B2 N4 C6 Fe1 -142.9(2) . . . . ?
B2 N4 C6 Li1 -169.8(3) . . . . ?
B2 N4 C6 C7 130.0(3) . . . . ?
B2 N4 C6 C10 -54.4(3) . . . . ?
B2 N5 C37 C38 0.7(3) . . . . ?
B2 N5 C39 C40 103.9(3) . . . . ?
B2 N5 C39 C44 -79.5(3) . . . . ?
B2 N6 C38 C37 0.7(3) . . . . ?
B2 N6 C51 C52 -56.7(3) . . . . ?
B2 N6 C51 C56 126.1(3) . . . . ?
N2 B1 N3 C12 -0.5(3) . . . . ?
N2 B1 N3 C25 -171.6(2) . . . . ?
N2 C11 C12 N3 -0.6(3) . . . . ?
N2 C13 C14 C15 -179.3(2) . . . . ?
N2 C13 C14 C19 -0.7(3) . . . . ?
N2 C13 C18 C17 178.7(2) . . . . ?
N2 C13 C18 C22 -4.0(3) . . . . ?
C3 C4 C5 Fe1 59.97(19) . . . . ?
C3 C4 C5 C1 -1.0(3) . . . . ?
N3 B1 N2 C11 0.2(3) . . . . ?
N3 B1 N2 C13 178.4(2) . . . . ?
N3 C25 C26 C27 175.8(2) . . . . ?
N3 C25 C26 C31 -9.2(4) . . . . ?
N3 C25 C30 C29 -175.6(2) . . . . ?
N3 C25 C30 C34 2.4(4) . . . . ?
N4 B2 N5 C37 178.8(2) . . . . ?
N4 B2 N5 C39 8.8(4) . . . . ?
N4 B2 N6 C38 -179.2(3) . . . . ?
N4 B2 N6 C51 -7.2(4) . . . . ?
N4 C6 C7 Fe1 119.9(2) . . . . ?
N4 C6 C7 C8 179.9(2) . . . . ?
N4 C6 C10 Fe1 -120.7(2) . . . . ?
N4 C6 C10 C9 -178.5(3) . . . . ?
C5 C1 C2 Fe1 56.93(17) . . . . ?
C5 C1 C2 C3 -2.6(3) . . . . ?
N5 B2 N4 Li1 4.9(5) . . . . ?
N5 B2 N4 C6 167.3(2) . . . . ?
N5 B2 N6 C38 -0.3(2) . . . . ?
N5 B2 N6 C51 171.8(2) . . . . ?
N5 C37 C38 N6 -0.9(3) . . . . ?
N5 C39 C40 C41 175.3(2) . . . . ?
N5 C39 C40 C45 -6.3(3) . . . . ?
N5 C39 C44 C43 -175.6(2) . . . . ?
N5 C39 C44 C48 1.3(3) . . . . ?
C6 C7 C8 Fe1 -63.60(19) . . . . ?
C6 C7 C8 C9 -3.9(3) . . . . ?
N6 B2 N4 Li1 -176.4(3) . . . . ?
N6 B2 N4 C6 -14.0(4) . . . . ?
N6 B2 N5 C37 -0.3(3) . . . . ?
N6 B2 N5 C39 -170.2(2) . . . . ?
N6 C51 C52 C53 -178.1(2) . . . . ?
N6 C51 C52 C57 -1.6(3) . . . . ?
N6 C51 C56 C55 176.7(2) . . . . ?
N6 C51 C56 C60 -5.6(3) . . . . ?
C7 C6 C10 Fe1 55.70(18) . . . . ?
C7 C6 C10 C9 -2.1(3) . . . . ?
C7 C8 C9 Fe1 -59.2(2) . . . . ?
C7 C8 C9 C10 2.6(4) . . . . ?
C8 C9 C10 Fe1 -60.0(2) . . . . ?
C8 C9 C10 C6 -0.3(4) . . . . ?
C10 C6 C7 Fe1 -56.45(19) . . . . ?
C10 C6 C7 C8 3.5(3) . . . . ?
C11 N2 C13 C14 -65.4(3) . . . . ?
C11 N2 C13 C18 114.3(3) . . . . ?
C12 N3 C25 C26 -68.8(3) . . . . ?
C12 N3 C25 C30 109.2(3) . . . . ?
C13 N2 C11 C12 -178.2(2) . . . . ?
C13 C14 C15 C16 -0.1(4) . . . . ?
C13 C14 C19 C20 -121.7(3) . . . . ?
C13 C14 C19 C21 114.3(3) . . . . ?
C13 C18 C22 C23 -72.9(3) . . . . ?
C13 C18 C22 C24 162.5(2) . . . . ?
C14 C13 C18 C17 -1.6(3) . . . . ?
C14 C13 C18 C22 175.7(2) . . . . ?
C14 C15 C16 C17 -0.3(4) . . . . ?
C15 C14 C19 C20 56.8(3) . . . . ?
C15 C14 C19 C21 -67.2(3) . . . . ?
C15 C16 C17 C18 -0.2(4) . . . . ?
C16 C17 C18 C13 1.2(4) . . . . ?
C16 C17 C18 C22 -176.1(2) . . . . ?
C17 C18 C22 C23 104.3(3) . . . . ?
C17 C18 C22 C24 -20.3(4) . . . . ?
C18 C13 C14 C15 1.1(3) . . . . ?
C18 C13 C14 C19 179.6(2) . . . . ?
C19 C14 C15 C16 -178.6(2) . . . . ?
C25 N3 C12 C11 172.8(3) . . . . ?
C25 C26 C27 C28 0.7(4) . . . . ?
C25 C26 C31 C32 153.8(3) . . . . ?
C25 C26 C31 C33 -82.5(3) . . . . ?
C25 C30 C34 C35 143.4(3) . . . . ?
C25 C30 C34 C36 -93.1(4) . . . . ?
C26 C25 C30 C29 2.4(4) . . . . ?
C26 C25 C30 C34 -179.6(2) . . . . ?
C26 C27 C28 C29 0.7(4) . . . . ?
C27 C26 C31 C32 -31.4(4) . . . . ?
C27 C26 C31 C33 92.4(3) . . . . ?
C27 C28 C29 C30 -0.5(5) . . . . ?
C28 C29 C30 C25 -1.0(4) . . . . ?
C28 C29 C30 C34 -179.0(3) . . . . ?
C29 C30 C34 C35 -38.7(4) . . . . ?
C29 C30 C34 C36 84.9(4) . . . . ?
C30 C25 C26 C27 -2.2(4) . . . . ?
C30 C25 C26 C31 172.8(2) . . . . ?
C31 C26 C27 C28 -174.3(3) . . . . ?
C37 N5 C39 C40 -65.1(3) . . . . ?
C37 N5 C39 C44 111.4(3) . . . . ?
C38 N6 C51 C52 114.8(2) . . . . ?
C38 N6 C51 C56 -62.5(3) . . . . ?
C39 N5 C37 C38 171.8(2) . . . . ?
C39 C40 C41 C42 0.6(4) . . . . ?
C39 C40 C45 C46 121.9(3) . . . . ?
C39 C40 C45 C47 -114.0(3) . . . . ?
C39 C44 C48 C49 -102.5(3) . . . . ?
C39 C44 C48 C50 134.7(2) . . . . ?
C40 C39 C44 C43 0.9(4) . . . . ?
C40 C39 C44 C48 177.8(2) . . . . ?
C40 C41 C42 C43 0.5(4) . . . . ?
C41 C40 C45 C46 -59.7(3) . . . . ?
C41 C40 C45 C47 64.4(3) . . . . ?
C41 C42 C43 C44 -0.9(4) . . . . ?
C42 C43 C44 C39 0.3(4) . . . . ?
C42 C43 C44 C48 -176.7(2) . . . . ?
C43 C44 C48 C49 74.4(3) . . . . ?
C43 C44 C48 C50 -48.4(3) . . . . ?
C44 C39 C40 C41 -1.3(3) . . . . ?
C44 C39 C40 C45 177.2(2) . . . . ?
C45 C40 C41 C42 -177.9(2) . . . . ?
C51 N6 C38 C37 -172.6(2) . . . . ?
C51 C52 C53 C54 1.6(4) . . . . ?
C51 C52 C57 C58 163.3(2) . . . . ?
C51 C52 C57 C59 -72.6(3) . . . . ?
C51 C56 C60 C61 114.4(3) . . . . ?
C51 C56 C60 C62 -122.7(3) . . . . ?
C52 C51 C56 C55 -0.6(3) . . . . ?
C52 C51 C56 C60 177.1(2) . . . . ?
C52 C53 C54 C55 -0.9(4) . . . . ?
C53 C52 C57 C58 -20.3(3) . . . . ?
C53 C52 C57 C59 103.8(3) . . . . ?
C53 C54 C55 C56 -0.6(4) . . . . ?
C54 C55 C56 C51 1.3(4) . . . . ?
C54 C55 C56 C60 -176.5(2) . . . . ?
C55 C56 C60 C61 -67.9(3) . . . . ?
C55 C56 C60 C62 55.0(3) . . . . ?
C56 C51 C52 C53 -0.9(3) . . . . ?
C56 C51 C52 C57 175.7(2) . . . . ?
C57 C52 C53 C54 -175.0(2) . . . . ?
Li2 N7 C63 C64 -37.4(4) . . . . ?
Li2 N8 C64 C63 -39.9(4) . . . . ?
Li2 N9 C70 C69 46.1(9) . . . . ?
Li2 N9 C70A C69A -40.6(8) . . . . ?
Li2 N10 C69 C70 19.6(13) . . . . ?
Li2 N10A C69A C70A -25.1(14) . . . . ?
N7 C63 C64 N8 56.2(4) . . . . ?
N10 C69 C70 Li2 -14.8(10) . . . . ?
N10 C69 C70 N9 -48.3(14) . . . . ?
N10A C69A C70A N9 49.4(14) . . . . ?
C65 N7 C63 C64 -167.7(3) . . . . ?
C66 N7 C63 C64 73.6(4) . . . . ?
C67 N8 C64 C63 69.5(4) . . . . ?
C68 N8 C64 C63 -171.8(4) . . . . ?
C71A N9 C70A C69A -162.1(7) . . . . ?
C71 N9 C70 Li2 -107.9(4) . . . . ?
C71 N9 C70 C69 -61.8(10) . . . . ?
C72A N9 C70A C69A 81.7(8) . . . . ?
C72 N9 C70 Li2 131.2(5) . . . . ?
C72 N9 C70 C69 177.3(9) . . . . ?
C73A N10A C69A C70A -131.5(12) . . . . ?
C73 N10 C69 C70 -111.5(14) . . . . ?
C74 N10 C69 C70 131.0(11) . . . . ?
C74A N10A C69A C70A 114.4(12) . . . . ?
C75 C76 C77 C78 0.5(5) . . . . ?
C76 C75 C80 C79 0.9(5) . . . . ?
C76 C77 C78 C79 0.0(5) . . . . ?
C77 C78 C79 C80 -0.1(5) . . . . ?
C78 C79 C80 C75 -0.3(5) . . . . ?
C80 C75 C76 C77 -1.0(5) . . . . ?
C81 C82 C83 C81 0.8(7) . . . 2_666 ?
C83 C81 C82 C83 -0.8(7) 2_666 . . . ?
