# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sv1129
_database_code_depnum_ccdc_archive 'CCDC 2289080'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2023-08-16 deposited with the CCDC.	2023-09-26 downloaded from the CCDC.
;
_audit_creation_date             2023-07-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H82 B2 Fe N6'
_chemical_formula_sum            'C62 H82 B2 Fe N6'
_chemical_formula_weight         988.80
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_H-M_alt        'A e a 2'
_space_group_name_Hall           'A 2 -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, z+1/2'

_cell_length_a                   8.9740(4)
_cell_length_b                   29.2515(17)
_cell_length_c                   21.3053(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5592.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7348
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.91
_cell_measurement_theta_min      3.02
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.737
_exptl_absorpt_coefficient_mu    2.485
_exptl_absorpt_correction_T_max  0.8355
_exptl_absorpt_correction_T_min  0.2403
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2128
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0300
0 -1 0 0.0100
5 -2 3 0.0780
-3 1 -1 0.0530
0 -1 5 0.0880
0 1 -5 0.0460
3 0 -4 0.0610

_exptl_crystal_size_max          0.131
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_av_unetI/netI     0.0916
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10412
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.459
_diffrn_reflns_theta_min         3.021
_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 0.992
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
 862 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_source                   Cu-Genix
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_target            Cu
_diffrn_source_type              'Genix Cu 3D HF'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.944
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                2447
_reflns_number_total             3424
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.362(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         3424
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0738
_refine_ls_restrained_S_all      1.055
_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)+(0.0963P)²+1.7532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1736
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.638(15)
 0.362(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C14(H14), C17(H17), C26(H26), C29(H29)
3.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11),
 C12(H12), C22(H22), C23(H23), C24(H24)
3.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C 0.5550(9) 0.4391(3) 0.5768(4) 0.0206(18) Uani 1 1 d . . . . .
Fe1 Fe 0.5000 0.5000 0.62325(10) 0.0178(4) Uani 1 2 d S T P . .
N1 N 0.5001(7) 0.4204(2) 0.5208(3) 0.0185(13) Uani 1 1 d . . . . .
H1 H 0.5204 0.4380 0.4883 0.022 Uiso 1 1 calc R U . . .
B1 B 0.4194(10) 0.3801(3) 0.5025(4) 0.022(2) Uani 1 1 d . . . . .
C2 C 0.5039(8) 0.4310(2) 0.6388(3) 0.0181(18) Uani 1 1 d . . . . .
H2 H 0.4197 0.4132 0.6503 0.022 Uiso 1 1 calc R U . . .
N2 N 0.4091(7) 0.3665(2) 0.4384(3) 0.0188(14) Uani 1 1 d . . . . .
C3 C 0.6014(8) 0.4544(3) 0.6809(4) 0.0202(18) Uani 1 1 d . . . . .
H3 H 0.5957 0.4540 0.7254 0.024 Uiso 1 1 calc R U . . .
N3 N 0.3355(7) 0.3461(2) 0.5373(3) 0.0196(14) Uani 1 1 d . . . . .
C4 C 0.7084(8) 0.4782(3) 0.6445(4) 0.0214(18) Uani 1 1 d . . . . .
H4 H 0.7867 0.4969 0.6602 0.026 Uiso 1 1 calc R U . . .
C5 C 0.6773(8) 0.4693(3) 0.5806(4) 0.0204(18) Uani 1 1 d . . . . .
H5 H 0.7302 0.4815 0.5458 0.024 Uiso 1 1 calc R U . . .
C6 C 0.3235(9) 0.3266(3) 0.4352(4) 0.0260(19) Uani 1 1 d . . . . .
H6 H 0.3002 0.3105 0.3977 0.031 Uiso 1 1 calc R U . . .
C7 C 0.2796(8) 0.3146(3) 0.4923(4) 0.0255(19) Uani 1 1 d . . . . .
H7 H 0.2198 0.2887 0.5017 0.031 Uiso 1 1 calc R U . . .
C8 C 0.4710(8) 0.3884(3) 0.3836(4) 0.0191(17) Uani 1 1 d . . . . .
C9 C 0.3881(8) 0.4223(3) 0.3538(3) 0.0196(17) Uani 1 1 d . . . . .
C10 C 0.4481(9) 0.4423(3) 0.2999(4) 0.0273(19) Uani 1 1 d . . . . .
H10 H 0.3933 0.4651 0.2780 0.033 Uiso 1 1 calc R U . . .
C11 C 0.5868(9) 0.4292(3) 0.2785(4) 0.027(2) Uani 1 1 d . . . . .
H11 H 0.6265 0.4433 0.2420 0.032 Uiso 1 1 calc R U . . .
C12 C 0.6681(9) 0.3965(3) 0.3084(4) 0.028(2) Uani 1 1 d . . . . .
H12 H 0.7637 0.3886 0.2927 0.033 Uiso 1 1 calc R U . . .
C13 C 0.6134(8) 0.3744(3) 0.3620(4) 0.0215(18) Uani 1 1 d . . . . .
C14 C 0.2363(10) 0.4381(3) 0.3777(4) 0.0284(19) Uani 1 1 d . . . . .
H14 H 0.2013 0.4158 0.4100 0.034 Uiso 1 1 calc R U . . .
C15 C 0.2514(11) 0.4847(3) 0.4090(4) 0.041(2) Uani 1 1 d . . . . .
H15A H 0.3225 0.4826 0.4438 0.061 Uiso 1 1 calc R U . . .
H15B H 0.1541 0.4944 0.4251 0.061 Uiso 1 1 calc R U . . .
H15C H 0.2873 0.5071 0.3782 0.061 Uiso 1 1 calc R U . . .
C16 C 0.1194(10) 0.4397(3) 0.3246(5) 0.040(2) Uani 1 1 d . . . . .
H16A H 0.1418 0.4653 0.2964 0.060 Uiso 1 1 calc R U . . .
H16B H 0.0200 0.4440 0.3428 0.060 Uiso 1 1 calc R U . . .
H16C H 0.1219 0.4110 0.3010 0.060 Uiso 1 1 calc R U . . .
C17 C 0.6980(9) 0.3364(3) 0.3939(5) 0.037(2) Uani 1 1 d . . . . .
H17 H 0.6617 0.3347 0.4382 0.044 Uiso 1 1 calc R U . . .
C18 C 0.8680(10) 0.3453(4) 0.3962(5) 0.048(3) Uani 1 1 d . . . . .
H18A H 0.9084 0.3450 0.3535 0.072 Uiso 1 1 calc R U . . .
H18B H 0.9163 0.3214 0.4212 0.072 Uiso 1 1 calc R U . . .
H18C H 0.8868 0.3752 0.4154 0.072 Uiso 1 1 calc R U . . .
C19 C 0.6647(12) 0.2905(3) 0.3630(5) 0.053(3) Uani 1 1 d . . . . .
H19A H 0.6846 0.2926 0.3178 0.080 Uiso 1 1 calc R U . . .
H19B H 0.5598 0.2826 0.3697 0.080 Uiso 1 1 calc R U . . .
H19C H 0.7283 0.2669 0.3815 0.080 Uiso 1 1 calc R U . . .
C20 C 0.2821(8) 0.3427(2) 0.6006(3) 0.0184(17) Uani 1 1 d . . . . .
C21 C 0.1375(7) 0.3581(2) 0.6124(4) 0.0191(18) Uani 1 1 d . . . . .
C22 C 0.0839(9) 0.3544(3) 0.6734(4) 0.029(2) Uani 1 1 d . . . . .
H22 H -0.0140 0.3649 0.6824 0.035 Uiso 1 1 calc R U . . .
C23 C 0.1683(10) 0.3358(3) 0.7214(4) 0.033(2) Uani 1 1 d . . . . .
H23 H 0.1294 0.3336 0.7627 0.040 Uiso 1 1 calc R U . . .
C24 C 0.3135(9) 0.3204(3) 0.7075(4) 0.0264(19) Uani 1 1 d . . . . .
H24 H 0.3724 0.3072 0.7398 0.032 Uiso 1 1 calc R U . . .
C25 C 0.3718(8) 0.3241(2) 0.6472(4) 0.0196(18) Uani 1 1 d . . . . .
C26 C 0.0412(8) 0.3804(3) 0.5621(4) 0.0245(19) Uani 1 1 d . . . . .
H26 H 0.0782 0.3692 0.5206 0.029 Uiso 1 1 calc R U . . .
C27 C 0.0643(9) 0.4323(3) 0.5632(5) 0.037(2) Uani 1 1 d . . . . .
H27A H 0.0209 0.4450 0.6017 0.056 Uiso 1 1 calc R U . . .
H27B H 0.0155 0.4461 0.5267 0.056 Uiso 1 1 calc R U . . .
H27C H 0.1712 0.4392 0.5620 0.056 Uiso 1 1 calc R U . . .
C28 C -0.1235(9) 0.3679(3) 0.5662(4) 0.032(2) Uani 1 1 d . . . . .
H28A H -0.1770 0.3814 0.5307 0.048 Uiso 1 1 calc R U . . .
H28B H -0.1649 0.3796 0.6056 0.048 Uiso 1 1 calc R U . . .
H28C H -0.1343 0.3346 0.5650 0.048 Uiso 1 1 calc R U . . .
C29 C 0.5313(8) 0.3089(3) 0.6327(4) 0.0229(19) Uani 1 1 d . . . . .
H29 H 0.5730 0.3305 0.6009 0.028 Uiso 1 1 calc R U . . .
C30 C 0.5318(10) 0.2611(3) 0.6038(5) 0.042(3) Uani 1 1 d . . . . .
H30A H 0.4869 0.2394 0.6332 0.063 Uiso 1 1 calc R U . . .
H30B H 0.6345 0.2519 0.5948 0.063 Uiso 1 1 calc R U . . .
H30C H 0.4741 0.2614 0.5647 0.063 Uiso 1 1 calc R U . . .
C31 C 0.6337(9) 0.3099(3) 0.6897(4) 0.035(2) Uani 1 1 d . . . . .
H31A H 0.6343 0.3408 0.7077 0.052 Uiso 1 1 calc R U . . .
H31B H 0.7350 0.3016 0.6770 0.052 Uiso 1 1 calc R U . . .
H31C H 0.5977 0.2882 0.7212 0.052 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1 Fe1 2.096(8) . ?
C1 N1 1.402(10) . ?
C1 C2 1.419(12) . ?
C1 C5 1.410(11) . ?
Fe1 C1 2.096(8) 2_665 ?
Fe1 C2 2.046(7) . ?
Fe1 C2 2.046(7) 2_665 ?
Fe1 C3 2.030(7) 2_665 ?
Fe1 C3 2.030(7) . ?
Fe1 C4 2.027(7) 2_665 ?
Fe1 C4 2.027(8) . ?
Fe1 C5 2.041(7) 2_665 ?
Fe1 C5 2.041(7) . ?
N1 H1 0.8800 . ?
N1 B1 1.437(11) . ?
B1 N2 1.427(11) . ?
B1 N3 1.451(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.427(10) . ?
N2 C6 1.398(10) . ?
N2 C8 1.442(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.418(11) . ?
N3 C7 1.423(10) . ?
N3 C20 1.435(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.415(11) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.325(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(11) . ?
C8 C13 1.418(10) . ?
C9 C10 1.397(11) . ?
C9 C14 1.527(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.361(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.400(11) . ?
C13 C17 1.508(11) . ?
C14 H14 1.0000 . ?
C14 C15 1.523(11) . ?
C14 C16 1.543(12) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.549(13) . ?
C17 C19 1.525(14) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.396(10) . ?
C20 C25 1.390(10) . ?
C21 C22 1.390(11) . ?
C21 C26 1.524(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.410(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(11) . ?
C25 C29 1.531(10) . ?
C26 H26 1.0000 . ?
C26 C27 1.534(12) . ?
C26 C28 1.525(11) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 1.0000 . ?
C29 C30 1.526(11) . ?
C29 C31 1.523(11) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

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
N1 C1 Fe1 130.6(5) . . ?
N1 C1 C2 127.9(7) . . ?
N1 C1 C5 124.4(7) . . ?
C2 C1 Fe1 68.1(4) . . ?
C5 C1 Fe1 68.0(4) . . ?
C5 C1 C2 107.7(7) . . ?
C1 Fe1 C1 123.7(5) . 2_665 ?
C2 Fe1 C1 40.0(3) . . ?
C2 Fe1 C1 156.8(3) . 2_665 ?
C2 Fe1 C1 40.0(3) 2_665 2_665 ?
C2 Fe1 C1 156.8(3) 2_665 . ?
C2 Fe1 C2 161.3(4) . 2_665 ?
C3 Fe1 C1 161.8(3) . 2_665 ?
C3 Fe1 C1 67.7(3) 2_665 2_665 ?
C3 Fe1 C1 161.8(3) 2_665 . ?
C3 Fe1 C1 67.7(3) . . ?
C3 Fe1 C2 123.9(3) 2_665 . ?
C3 Fe1 C2 41.0(3) 2_665 2_665 ?
C3 Fe1 C2 41.0(3) . . ?
C3 Fe1 C2 123.9(3) . 2_665 ?
C3 Fe1 C3 105.5(5) 2_665 . ?
C3 Fe1 C5 68.3(3) . . ?
C3 Fe1 C5 155.4(3) . 2_665 ?
C3 Fe1 C5 155.4(3) 2_665 . ?
C3 Fe1 C5 68.3(3) 2_665 2_665 ?
C4 Fe1 C1 67.8(3) 2_665 2_665 ?
C4 Fe1 C1 126.1(3) . 2_665 ?
C4 Fe1 C1 126.1(3) 2_665 . ?
C4 Fe1 C1 67.8(3) . . ?
C4 Fe1 C2 106.8(3) 2_665 . ?
C4 Fe1 C2 106.8(3) . 2_665 ?
C4 Fe1 C2 68.8(3) . . ?
C4 Fe1 C2 68.8(3) 2_665 2_665 ?
C4 Fe1 C3 40.9(3) . . ?
C4 Fe1 C3 119.0(3) . 2_665 ?
C4 Fe1 C3 119.0(3) 2_665 . ?
C4 Fe1 C3 40.9(3) 2_665 2_665 ?
C4 Fe1 C4 154.2(5) 2_665 . ?
C4 Fe1 C5 40.7(3) . . ?
C4 Fe1 C5 163.2(3) 2_665 . ?
C4 Fe1 C5 163.2(3) . 2_665 ?
C4 Fe1 C5 40.7(3) 2_665 2_665 ?
C5 Fe1 C1 110.3(3) . 2_665 ?
C5 Fe1 C1 110.3(3) 2_665 . ?
C5 Fe1 C1 39.8(3) 2_665 2_665 ?
C5 Fe1 C1 39.8(3) . . ?
C5 Fe1 C2 121.3(3) . 2_665 ?
C5 Fe1 C2 67.9(3) . . ?
C5 Fe1 C2 67.9(3) 2_665 2_665 ?
C5 Fe1 C2 121.3(3) 2_665 . ?
C5 Fe1 C5 127.1(5) 2_665 . ?
C1 N1 H1 111.7 . . ?
C1 N1 B1 136.7(7) . . ?
B1 N1 H1 111.7 . . ?
N1 B1 N3 133.3(8) . . ?
N2 B1 N1 121.4(8) . . ?
N2 B1 N3 105.3(7) . . ?
C1 C2 Fe1 71.9(4) . . ?
C1 C2 H2 126.1 . . ?
C1 C2 C3 107.8(7) . . ?
Fe1 C2 H2 124.7 . . ?
C3 C2 Fe1 68.9(4) . . ?
C3 C2 H2 126.1 . . ?
B1 N2 C8 128.7(6) . . ?
C6 N2 B1 108.4(7) . . ?
C6 N2 C8 122.9(6) . . ?
Fe1 C3 H3 126.0 . . ?
C2 C3 Fe1 70.1(4) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 Fe1 69.4(4) . . ?
C4 C3 C2 107.9(7) . . ?
C4 C3 H3 126.0 . . ?
C7 N3 B1 106.5(6) . . ?
C7 N3 C20 118.1(6) . . ?
C20 N3 B1 134.5(7) . . ?
Fe1 C4 H4 125.5 . . ?
C3 C4 Fe1 69.7(4) . . ?
C3 C4 H4 126.2 . . ?
C5 C4 Fe1 70.2(4) . . ?
C5 C4 C3 107.5(7) . . ?
C5 C4 H4 126.2 . . ?
C1 C5 Fe1 72.2(4) . . ?
C1 C5 C4 108.9(7) . . ?
C1 C5 H5 125.5 . . ?
Fe1 C5 H5 124.8 . . ?
C4 C5 Fe1 69.1(5) . . ?
C4 C5 H5 125.5 . . ?
N2 C6 H6 125.0 . . ?
C7 C6 N2 109.9(7) . . ?
C7 C6 H6 125.0 . . ?
N3 C7 H7 125.0 . . ?
C6 C7 N3 109.9(7) . . ?
C6 C7 H7 125.0 . . ?
C9 C8 N2 118.6(6) . . ?
C9 C8 C13 122.5(7) . . ?
C13 C8 N2 118.9(7) . . ?
C8 C9 C10 117.9(7) . . ?
C8 C9 C14 122.7(7) . . ?
C10 C9 C14 119.4(7) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.1(8) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.7(8) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.2(7) . . ?
C13 C12 H12 119.4 . . ?
C8 C13 C17 121.2(7) . . ?
C12 C13 C8 116.6(7) . . ?
C12 C13 C17 122.1(7) . . ?
C9 C14 H14 108.1 . . ?
C9 C14 C16 111.8(7) . . ?
C15 C14 C9 109.8(7) . . ?
C15 C14 H14 108.1 . . ?
C15 C14 C16 110.7(7) . . ?
C16 C14 H14 108.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17 107.4 . . ?
C13 C17 C18 112.7(8) . . ?
C13 C17 C19 110.8(8) . . ?
C18 C17 H17 107.4 . . ?
C19 C17 H17 107.4 . . ?
C19 C17 C18 110.8(8) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 N3 117.3(7) . . ?
C25 C20 N3 120.4(6) . . ?
C25 C20 C21 122.4(7) . . ?
C20 C21 C26 122.5(7) . . ?
C22 C21 C20 117.8(7) . . ?
C22 C21 C26 119.7(7) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 C21 122.1(7) . . ?
C23 C22 H22 118.9 . . ?
C22 C23 H23 120.8 . . ?
C22 C23 C24 118.5(8) . . ?
C24 C23 H23 120.8 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.1(8) . . ?
C25 C24 H24 119.5 . . ?
C20 C25 C24 118.2(7) . . ?
C20 C25 C29 120.8(7) . . ?
C24 C25 C29 121.0(7) . . ?
C21 C26 H26 107.1 . . ?
C21 C26 C27 109.6(6) . . ?
C21 C26 C28 114.0(7) . . ?
C27 C26 H26 107.1 . . ?
C28 C26 H26 107.1 . . ?
C28 C26 C27 111.6(7) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29 107.6 . . ?
C30 C29 C25 110.5(6) . . ?
C30 C29 H29 107.6 . . ?
C31 C29 C25 113.4(7) . . ?
C31 C29 H29 107.6 . . ?
C31 C29 C30 109.9(7) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 B1 N2 -165.9(8) . . . . ?
C1 N1 B1 N3 14.5(15) . . . . ?
C1 C2 C3 Fe1 61.7(5) . . . . ?
C1 C2 C3 C4 2.3(8) . . . . ?
Fe1 C1 N1 B1 -116.5(9) . . . . ?
Fe1 C1 C2 C3 -59.8(5) . . . . ?
Fe1 C1 C5 C4 59.6(5) . . . . ?
Fe1 C2 C3 C4 -59.4(5) . . . . ?
Fe1 C3 C4 C5 -60.3(5) . . . . ?
Fe1 C4 C5 C1 -61.5(5) . . . . ?
N1 C1 C2 Fe1 -125.1(8) . . . . ?
N1 C1 C2 C3 175.1(7) . . . . ?
N1 C1 C5 Fe1 125.0(7) . . . . ?
N1 C1 C5 C4 -175.4(7) . . . . ?
N1 B1 N2 C6 -179.6(7) . . . . ?
N1 B1 N2 C8 -0.4(12) . . . . ?
N1 B1 N3 C7 179.3(8) . . . . ?
N1 B1 N3 C20 11.1(15) . . . . ?
B1 N2 C6 C7 0.2(9) . . . . ?
B1 N2 C8 C9 -87.7(9) . . . . ?
B1 N2 C8 C13 92.7(9) . . . . ?
B1 N3 C7 C6 0.5(9) . . . . ?
B1 N3 C20 C21 93.0(10) . . . . ?
B1 N3 C20 C25 -88.1(11) . . . . ?
C2 C1 N1 B1 -24.0(14) . . . . ?
C2 C1 C5 Fe1 -56.6(5) . . . . ?
C2 C1 C5 C4 3.0(9) . . . . ?
C2 C3 C4 Fe1 59.8(5) . . . . ?
C2 C3 C4 C5 -0.5(9) . . . . ?
N2 B1 N3 C7 -0.4(8) . . . . ?
N2 B1 N3 C20 -168.6(7) . . . . ?
N2 C6 C7 N3 -0.4(9) . . . . ?
N2 C8 C9 C10 -178.4(6) . . . . ?
N2 C8 C9 C14 1.7(10) . . . . ?
N2 C8 C13 C12 179.6(7) . . . . ?
N2 C8 C13 C17 1.9(10) . . . . ?
C3 C4 C5 C1 -1.6(9) . . . . ?
C3 C4 C5 Fe1 59.9(5) . . . . ?
N3 B1 N2 C6 0.2(8) . . . . ?
N3 B1 N2 C8 179.4(6) . . . . ?
N3 C20 C21 C22 179.1(7) . . . . ?
N3 C20 C21 C26 -3.7(10) . . . . ?
N3 C20 C25 C24 -178.2(7) . . . . ?
N3 C20 C25 C29 2.8(11) . . . . ?
C5 C1 N1 B1 154.1(8) . . . . ?
C5 C1 C2 Fe1 56.5(5) . . . . ?
C5 C1 C2 C3 -3.3(8) . . . . ?
C6 N2 C8 C9 91.4(9) . . . . ?
C6 N2 C8 C13 -88.2(9) . . . . ?
C7 N3 C20 C21 -74.3(9) . . . . ?
C7 N3 C20 C25 104.7(8) . . . . ?
C8 N2 C6 C7 -179.1(7) . . . . ?
C8 C9 C10 C11 -1.4(11) . . . . ?
C8 C9 C14 C15 105.1(9) . . . . ?
C8 C9 C14 C16 -131.6(8) . . . . ?
C8 C13 C17 C18 -142.8(8) . . . . ?
C8 C13 C17 C19 92.4(9) . . . . ?
C9 C8 C13 C12 0.0(11) . . . . ?
C9 C8 C13 C17 -177.7(7) . . . . ?
C9 C10 C11 C12 0.5(12) . . . . ?
C10 C9 C14 C15 -74.7(9) . . . . ?
C10 C9 C14 C16 48.6(10) . . . . ?
C10 C11 C12 C13 0.7(13) . . . . ?
C11 C12 C13 C8 -1.0(11) . . . . ?
C11 C12 C13 C17 176.7(8) . . . . ?
C12 C13 C17 C18 39.6(12) . . . . ?
C12 C13 C17 C19 -85.2(10) . . . . ?
C13 C8 C9 C10 1.2(11) . . . . ?
C13 C8 C9 C14 -178.7(7) . . . . ?
C14 C9 C10 C11 178.4(7) . . . . ?
C20 N3 C7 C6 171.0(7) . . . . ?
C20 C21 C22 C23 -0.6(11) . . . . ?
C20 C21 C26 C27 -91.1(8) . . . . ?
C20 C21 C26 C28 143.0(7) . . . . ?
C20 C25 C29 C30 -82.3(9) . . . . ?
C20 C25 C29 C31 153.9(7) . . . . ?
C21 C20 C25 C24 0.7(11) . . . . ?
C21 C20 C25 C29 -178.3(6) . . . . ?
C21 C22 C23 C24 0.1(12) . . . . ?
C22 C21 C26 C27 86.0(8) . . . . ?
C22 C21 C26 C28 -39.8(10) . . . . ?
C22 C23 C24 C25 0.8(12) . . . . ?
C23 C24 C25 C20 -1.2(11) . . . . ?
C23 C24 C25 C29 177.9(7) . . . . ?
C24 C25 C29 C30 98.8(9) . . . . ?
C24 C25 C29 C31 -25.1(10) . . . . ?
C25 C20 C21 C22 0.2(11) . . . . ?
C25 C20 C21 C26 177.3(6) . . . . ?
C26 C21 C22 C23 -177.8(7) . . . . ?

_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   4.0
_STOE_evaluation_integration_B   4.0
_STOE_evaluation_integration_EMS 0.040
_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 64.0
_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 141.1
_STOE_evaluation_LANA_max_2theta_desired 141.1
_STOE_evaluation_LANA_mean_redundancy 3.0
_STOE_evaluation_LANA_number_refls_after_OR 10412
_STOE_evaluation_LANA_number_refls_outliers 2023
_STOE_evaluation_LANA_number_refls_total 12435
_STOE_evaluation_LANA_number_refls_unique 3424
_STOE_evaluation_LANA_number_refls_written 10412
_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 mm2
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          12.8   28.0   43.2   58.4   73.6   88.8  104.0  119.2  134.4
#----------------------------------------------------------------------------
<Resolution>    5.57   3.08   2.07   1.55   1.29   1.09   0.97   0.90   0.84
N(total)          53    226    662   1288   2748   2797   1995   1977    689
<Redundancy>     1.6    1.7    2.0    2.8    4.5    3.9    2.9    2.8    1.8
Complet. [%%]    94.1   87.7   86.3   71.3   68.8   65.7   60.9   60.2   45.8
<I/sigma>      212.1   58.9   26.6   13.1    5.8    3.6    2.4    1.7    1.8
R(int)         0.016  0.023  0.037  0.041  0.088  0.131  0.178  0.242  0.238
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     sv1129
_STOE_measurement_max_exposure_per_frame '70.0 s'
_STOE_measurement_mean_exposure_per_frame '70.0 s'
_STOE_measurement_min_exposure_per_frame '70.0 s'
_STOE_measurement_total_exposure_time '16.8 h'
_STOE_measurement_total_frame_number 862
_STOE_measurement_total_run_number 17
_STOE_measurement_tube_power     '30.0 W'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.638(15)
2 0.362(15)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sv1140
_database_code_depnum_ccdc_archive 'CCDC 2289084'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2023-08-16 deposited with the CCDC.	2023-09-26 downloaded from the CCDC.
;
_audit_creation_date             2023-03-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H80 B2 Fe N6 Sn'
_chemical_formula_sum            'C62 H80 B2 Fe N6 Sn'
_chemical_formula_weight         1105.48
_chemical_melting_point          ?
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6958(3)
_cell_length_b                   14.2662(4)
_cell_length_c                   20.2598(6)
_cell_angle_alpha                109.087(2)
_cell_angle_beta                 100.421(3)
_cell_angle_gamma                94.724(2)
_cell_volume                     2839.77(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    29494
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.43
_cell_measurement_theta_min      3.32
_shelx_estimated_absorpt_T_max   0.892
_shelx_estimated_absorpt_T_min   0.333
_exptl_absorpt_coefficient_mu    5.870
_exptl_absorpt_correction_T_max  0.8124
_exptl_absorpt_correction_T_min  0.2061
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1160
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -6 5 0.0170
0 1 -1 0.0550
6 -1 -3 0.1080
-6 1 3 0.1330
0 1 4 0.0080
0 -2 -7 0.0160

_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22454
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.923
_diffrn_reflns_theta_min         3.317
_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 0.960
_diffrn_measurement_details      
;
 1542 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_source                   Cu-Genix
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9237
_reflns_number_total             10527
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_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 1.90, Darmstadt 2020
;
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.838
_refine_diff_density_min         -1.193
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         10527
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      1.030
_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)+(0.0702P)²+5.5468P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1230
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C35) = Uanis(C36) = Uanis(C34)
3.a Ternary CH refined with riding coordinates:
 C19(H19), C22(H22), C31(H31), C34(H34), C45(H45), C48(H48), C57(H57), C60(H60)
3.b 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)
3.c 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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Sn1 Sn 0.21623(2) 0.55212(2) 0.77644(2) 0.02258(9) Uani 1 1 d . . . . .
Fe1 Fe 0.42452(5) 0.56061(4) 0.63427(3) 0.01714(12) Uani 1 1 d . . . . .
N1 N 0.3170(3) 0.6788(2) 0.76767(15) 0.0185(6) Uani 1 1 d . . . . .
N2 N 0.2458(3) 0.4334(2) 0.69007(15) 0.0184(6) Uani 1 1 d . . . . .
N3 N 0.3516(3) 0.8755(2) 0.81250(15) 0.0204(6) Uani 1 1 d . . . . .
N4 N 0.3158(3) 0.8031(2) 0.89354(15) 0.0227(6) Uani 1 1 d . . . . .
N5 N 0.0408(3) 0.3093(2) 0.67385(15) 0.0202(6) Uani 1 1 d . . . . .
N6 N 0.2118(3) 0.2379(2) 0.63769(15) 0.0188(6) Uani 1 1 d . . . . .
C1 C 0.3851(3) 0.6782(2) 0.71311(18) 0.0189(7) Uani 1 1 d . . . . .
C2 C 0.5214(3) 0.6808(3) 0.72092(19) 0.0224(7) Uani 1 1 d . . . . .
H2 H 0.5801 0.6788 0.7615 0.027 Uiso 1 1 calc R U . . .
C3 C 0.5536(3) 0.6870(3) 0.6565(2) 0.0240(7) Uani 1 1 d . . . . .
H3 H 0.6372 0.6895 0.6469 0.029 Uiso 1 1 calc R U . . .
C4 C 0.4378(3) 0.6885(2) 0.60943(18) 0.0219(7) Uani 1 1 d . . . . .
H4 H 0.4309 0.6928 0.5631 0.026 Uiso 1 1 calc R U . . .
C5 C 0.3344(3) 0.6827(2) 0.64403(18) 0.0213(7) Uani 1 1 d . . . . .
H5 H 0.2465 0.6820 0.6245 0.026 Uiso 1 1 calc R U . . .
C6 C 0.3295(3) 0.4378(2) 0.64354(18) 0.0192(7) Uani 1 1 d . . . . .
C7 C 0.4648(4) 0.4357(3) 0.6564(2) 0.0265(8) Uani 1 1 d . . . . .
H7 H 0.5174 0.4345 0.6991 0.032 Uiso 1 1 calc R U . . .
C8 C 0.5069(4) 0.4359(3) 0.5931(2) 0.0316(9) Uani 1 1 d . . . . .
H8 H 0.5924 0.4340 0.5864 0.038 Uiso 1 1 calc R U . . .
C9 C 0.3990(4) 0.4395(3) 0.5422(2) 0.0291(8) Uani 1 1 d . . . . .
H9 H 0.3998 0.4414 0.4958 0.035 Uiso 1 1 calc R U . . .
C10 C 0.2888(4) 0.4398(2) 0.57309(19) 0.0238(7) Uani 1 1 d . . . . .
H10 H 0.2033 0.4410 0.5505 0.029 Uiso 1 1 calc R U . . .
C11 C 0.3549(4) 0.9502(3) 0.8783(2) 0.0257(8) Uani 1 1 d . . . . .
H11 H 0.3705 1.0203 0.8876 0.031 Uiso 1 1 calc R U . . .
C12 C 0.3329(4) 0.9083(3) 0.9264(2) 0.0257(8) Uani 1 1 d . . . . .
H12 H 0.3295 0.9437 0.9746 0.031 Uiso 1 1 calc R U . . .
C13 C 0.3725(3) 0.9057(2) 0.75368(19) 0.0208(7) Uani 1 1 d . . . . .
C14 C 0.4969(3) 0.9447(2) 0.75416(19) 0.0226(7) Uani 1 1 d . . . . .
C15 C 0.5141(4) 0.9760(3) 0.6970(2) 0.0274(8) Uani 1 1 d . . . . .
H15 H 0.5976 1.0032 0.6960 0.033 Uiso 1 1 calc R U . . .
C16 C 0.4113(4) 0.9677(3) 0.6422(2) 0.0305(8) Uani 1 1 d . . . . .
H16 H 0.4248 0.9888 0.6038 0.037 Uiso 1 1 calc R U . . .
C17 C 0.2889(4) 0.9290(3) 0.6428(2) 0.0291(8) Uani 1 1 d . . . . .
H17 H 0.2190 0.9237 0.6048 0.035 Uiso 1 1 calc R U . . .
C18 C 0.2668(4) 0.8979(3) 0.6984(2) 0.0253(7) Uani 1 1 d . . . . .
C19 C 0.6113(4) 0.9584(3) 0.8153(2) 0.0261(8) Uani 1 1 d . . . . .
H19 H 0.5866 0.9177 0.8441 0.031 Uiso 1 1 calc R U . . .
C20 C 0.7311(4) 0.9239(3) 0.7891(2) 0.0349(9) Uani 1 1 d . . . . .
H20A H 0.7098 0.8541 0.7562 0.052 Uiso 1 1 calc R U . . .
H20B H 0.7991 0.9289 0.8301 0.052 Uiso 1 1 calc R U . . .
H20C H 0.7609 0.9667 0.7640 0.052 Uiso 1 1 calc R U . . .
C21 C 0.6449(4) 1.0690(3) 0.8644(2) 0.0347(9) Uani 1 1 d . . . . .
H21A H 0.6701 1.1101 0.8372 0.052 Uiso 1 1 calc R U . . .
H21B H 0.7163 1.0762 0.9045 0.052 Uiso 1 1 calc R U . . .
H21C H 0.5697 1.0911 0.8830 0.052 Uiso 1 1 calc R U . . .
C22 C 0.1314(4) 0.8592(3) 0.7009(2) 0.0316(8) Uani 1 1 d . . . . .
H22 H 0.1375 0.8038 0.7209 0.038 Uiso 1 1 calc R U . . .
C23 C 0.0757(4) 0.9420(4) 0.7514(3) 0.0475(11) Uani 1 1 d . . . . .
H23A H 0.1315 0.9655 0.7994 0.071 Uiso 1 1 calc R U . . .
H23B H -0.0105 0.9154 0.7533 0.071 Uiso 1 1 calc R U . . .
H23C H 0.0703 0.9980 0.7336 0.071 Uiso 1 1 calc R U . . .
C24 C 0.0392(4) 0.8171(3) 0.6279(3) 0.0436(11) Uani 1 1 d . . . . .
H24A H 0.0228 0.8716 0.6096 0.065 Uiso 1 1 calc R U . . .
H24B H -0.0420 0.7851 0.6323 0.065 Uiso 1 1 calc R U . . .
H24C H 0.0775 0.7673 0.5946 0.065 Uiso 1 1 calc R U . . .
C25 C 0.2893(4) 0.7382(3) 0.93193(18) 0.0249(7) Uani 1 1 d . . . . .
C26 C 0.3845(4) 0.6833(3) 0.95014(19) 0.0292(8) Uani 1 1 d . . . . .
C27 C 0.3531(5) 0.6149(3) 0.9828(2) 0.0392(10) Uani 1 1 d . . . . .
H27 H 0.4144 0.5747 0.9939 0.047 Uiso 1 1 calc R U . . .
C28 C 0.2334(5) 0.6052(3) 0.9993(2) 0.0464(12) Uani 1 1 d . . . . .
H28 H 0.2137 0.5589 1.0219 0.056 Uiso 1 1 calc R U . . .
C29 C 0.1431(5) 0.6622(3) 0.9829(2) 0.0433(11) Uani 1 1 d . . . . .
H29 H 0.0619 0.6549 0.9950 0.052 Uiso 1 1 calc R U . . .
C30 C 0.1679(4) 0.7303(3) 0.9490(2) 0.0307(8) Uani 1 1 d . . . . .
C31 C 0.5178(4) 0.6995(3) 0.9361(2) 0.0316(8) Uani 1 1 d . . . . .
H31 H 0.5075 0.7069 0.8880 0.038 Uiso 1 1 calc R U . . .
C32 C 0.5956(4) 0.7974(3) 0.9920(3) 0.0425(10) Uani 1 1 d . . . . .
H32A H 0.5502 0.8537 0.9903 0.064 Uiso 1 1 calc R U . . .
H32B H 0.6806 0.8081 0.9817 0.064 Uiso 1 1 calc R U . . .
H32C H 0.6056 0.7927 1.0399 0.064 Uiso 1 1 calc R U . . .
C33 C 0.5951(5) 0.6131(4) 0.9352(3) 0.0529(13) Uani 1 1 d . . . . .
H33A H 0.6156 0.6094 0.9833 0.079 Uiso 1 1 calc R U . . .
H33B H 0.6750 0.6251 0.9199 0.079 Uiso 1 1 calc R U . . .
H33C H 0.5440 0.5497 0.9017 0.079 Uiso 1 1 calc R U . . .
C34 C 0.0656(6) 0.7905(5) 0.9285(3) 0.0705(10) Uani 1 1 d . . . . .
H34 H 0.1127 0.8531 0.9272 0.085 Uiso 1 1 calc R U . . .
C35 C -0.0122(6) 0.7373(5) 0.8563(3) 0.0705(10) Uani 1 1 d . . . . .
H35A H 0.0429 0.7036 0.8251 0.106 Uiso 1 1 calc R U . . .
H35B H -0.0526 0.7853 0.8375 0.106 Uiso 1 1 calc R U . . .
H35C H -0.0790 0.6872 0.8579 0.106 Uiso 1 1 calc R U . . .
C36 C -0.0116(6) 0.8233(5) 0.9848(3) 0.0705(10) Uani 1 1 d . . . . .
H36A H -0.0720 0.7658 0.9819 0.106 Uiso 1 1 calc R U . . .
H36B H -0.0595 0.8758 0.9769 0.106 Uiso 1 1 calc R U . . .
H36C H 0.0464 0.8497 1.0323 0.106 Uiso 1 1 calc R U . . .
C37 C 0.0069(3) 0.2044(3) 0.6448(2) 0.0254(7) Uani 1 1 d . . . . .
H37 H -0.0746 0.1686 0.6410 0.031 Uiso 1 1 calc R U . . .
C38 C 0.1070(3) 0.1626(3) 0.6233(2) 0.0247(7) Uani 1 1 d . . . . .
H38 H 0.1071 0.0927 0.6017 0.030 Uiso 1 1 calc R U . . .
C39 C -0.0439(3) 0.3704(3) 0.70886(19) 0.0227(7) Uani 1 1 d . . . . .
C40 C -0.0665(3) 0.3624(3) 0.7730(2) 0.0259(7) Uani 1 1 d . . . . .
C41 C -0.1531(4) 0.4201(3) 0.8053(2) 0.0307(8) Uani 1 1 d . . . . .
H41 H -0.1720 0.4147 0.8481 0.037 Uiso 1 1 calc R U . . .
C42 C -0.2118(4) 0.4846(3) 0.7761(2) 0.0350(9) Uani 1 1 d . . . . .
H42 H -0.2710 0.5226 0.7987 0.042 Uiso 1 1 calc R U . . .
C43 C -0.1844(4) 0.4940(3) 0.7141(2) 0.0320(8) Uani 1 1 d . . . . .
H43 H -0.2233 0.5400 0.6951 0.038 Uiso 1 1 calc R U . . .
C44 C -0.1005(3) 0.4368(3) 0.6791(2) 0.0261(8) Uani 1 1 d . . . . .
C45 C 0.0003(4) 0.2953(3) 0.8081(2) 0.0307(8) Uani 1 1 d . . . . .
H45 H 0.0584 0.2615 0.7773 0.037 Uiso 1 1 calc R U . . .
C46 C 0.0843(4) 0.3568(4) 0.8821(2) 0.0415(10) Uani 1 1 d . . . . .
H46A H 0.1507 0.4041 0.8773 0.062 Uiso 1 1 calc R U . . .
H46B H 0.1251 0.3116 0.9037 0.062 Uiso 1 1 calc R U . . .
H46C H 0.0306 0.3941 0.9128 0.062 Uiso 1 1 calc R U . . .
C47 C -0.0957(4) 0.2128(3) 0.8127(3) 0.0391(10) Uani 1 1 d . . . . .
H47A H -0.1525 0.2436 0.8439 0.059 Uiso 1 1 calc R U . . .
H47B H -0.0487 0.1685 0.8326 0.059 Uiso 1 1 calc R U . . .
H47C H -0.1473 0.1738 0.7648 0.059 Uiso 1 1 calc R U . . .
C48 C -0.0719(4) 0.4454(3) 0.6102(2) 0.0347(9) Uani 1 1 d . . . . .
H48 H 0.0201 0.4368 0.6112 0.042 Uiso 1 1 calc R U . . .
C49 C -0.0865(6) 0.5477(5) 0.6035(3) 0.0610(15) Uani 1 1 d . . . . .
H49A H -0.1778 0.5548 0.5951 0.091 Uiso 1 1 calc R U . . .
H49B H -0.0511 0.5532 0.5633 0.091 Uiso 1 1 calc R U . . .
H49C H -0.0399 0.6009 0.6479 0.091 Uiso 1 1 calc R U . . .
C50 C -0.1528(5) 0.3604(5) 0.5450(3) 0.0577(15) Uani 1 1 d . . . . .
H50A H -0.1357 0.2957 0.5489 0.087 Uiso 1 1 calc R U . . .
H50B H -0.1304 0.3657 0.5014 0.087 Uiso 1 1 calc R U . . .
H50C H -0.2442 0.3652 0.5429 0.087 Uiso 1 1 calc R U . . .
C51 C 0.3385(3) 0.2155(2) 0.63266(19) 0.0192(7) Uani 1 1 d . . . . .
C52 C 0.4311(3) 0.2359(2) 0.69655(19) 0.0217(7) Uani 1 1 d . . . . .
C53 C 0.5572(4) 0.2218(3) 0.6914(2) 0.0278(8) Uani 1 1 d . . . . .
H53 H 0.6217 0.2363 0.7338 0.033 Uiso 1 1 calc R U . . .
C54 C 0.5895(4) 0.1870(3) 0.6253(2) 0.0286(8) Uani 1 1 d . . . . .
H54 H 0.6763 0.1802 0.6227 0.034 Uiso 1 1 calc R U . . .
C55 C 0.4960(3) 0.1623(3) 0.5632(2) 0.0249(7) Uani 1 1 d . . . . .
H55 H 0.5187 0.1358 0.5182 0.030 Uiso 1 1 calc R U . . .
C56 C 0.3684(3) 0.1756(2) 0.56531(19) 0.0202(7) Uani 1 1 d . . . . .
C57 C 0.3949(4) 0.2711(3) 0.7690(2) 0.0276(8) Uani 1 1 d . . . . .
H57 H 0.3337 0.3203 0.7681 0.033 Uiso 1 1 calc R U . . .
C58 C 0.3257(4) 0.1826(3) 0.7823(2) 0.0360(9) Uani 1 1 d . . . . .
H58A H 0.2493 0.1511 0.7436 0.054 Uiso 1 1 calc R U . . .
H58B H 0.2996 0.2070 0.8282 0.054 Uiso 1 1 calc R U . . .
H58C H 0.3839 0.1334 0.7836 0.054 Uiso 1 1 calc R U . . .
C59 C 0.5101(5) 0.3234(3) 0.8317(2) 0.0424(10) Uani 1 1 d . . . . .
H59A H 0.5639 0.2737 0.8392 0.064 Uiso 1 1 calc R U . . .
H59B H 0.4792 0.3551 0.8752 0.064 Uiso 1 1 calc R U . . .
H59C H 0.5609 0.3746 0.8209 0.064 Uiso 1 1 calc R U . . .
C60 C 0.2663(3) 0.1452(2) 0.49585(18) 0.0212(7) Uani 1 1 d . . . . .
H60 H 0.1891 0.1771 0.5070 0.025 Uiso 1 1 calc R U . . .
C61 C 0.3115(4) 0.1800(3) 0.4391(2) 0.0262(8) Uani 1 1 d . . . . .
H61A H 0.3371 0.2530 0.4584 0.039 Uiso 1 1 calc R U . . .
H61B H 0.2412 0.1618 0.3967 0.039 Uiso 1 1 calc R U . . .
H61C H 0.3850 0.1475 0.4260 0.039 Uiso 1 1 calc R U . . .
C62 C 0.2255(4) 0.0312(3) 0.4653(2) 0.0306(8) Uani 1 1 d . . . . .
H62A H 0.1573 0.0133 0.4220 0.046 Uiso 1 1 calc R U . . .
H62B H 0.1936 0.0089 0.5010 0.046 Uiso 1 1 calc R U . . .
H62C H 0.2996 -0.0016 0.4535 0.046 Uiso 1 1 calc R U . . .
B1 B 0.3266(4) 0.7780(3) 0.8199(2) 0.0208(8) Uani 1 1 d . . . . .
B2 B 0.1719(4) 0.3340(3) 0.6694(2) 0.0176(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Sn1 N1 2.102(3) . ?
Sn1 N2 2.092(3) . ?
Fe1 C1 2.038(3) . ?
Fe1 C2 2.043(4) . ?
Fe1 C3 2.047(3) . ?
Fe1 C4 2.047(3) . ?
Fe1 C5 2.031(3) . ?
Fe1 C6 2.032(3) . ?
Fe1 C7 2.034(3) . ?
Fe1 C8 2.047(4) . ?
Fe1 C9 2.042(4) . ?
Fe1 C10 2.038(3) . ?
N1 C1 1.427(4) . ?
N1 B1 1.445(5) . ?
N2 C6 1.425(4) . ?
N2 B2 1.456(5) . ?
N3 C11 1.401(4) . ?
N3 C13 1.440(4) . ?
N3 B1 1.455(5) . ?
N4 C12 1.409(4) . ?
N4 C25 1.432(4) . ?
N4 B1 1.446(5) . ?
N5 C37 1.405(4) . ?
N5 C39 1.429(4) . ?
N5 B2 1.444(5) . ?
N6 C38 1.405(4) . ?
N6 C51 1.431(4) . ?
N6 B2 1.447(4) . ?
C1 C2 1.434(5) . ?
C1 C5 1.431(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.437(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.426(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.422(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.428(5) . ?
C6 C10 1.425(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.435(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.418(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.431(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.342(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(5) . ?
C13 C18 1.409(5) . ?
C14 C15 1.406(5) . ?
C14 C19 1.524(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(5) . ?
C18 C22 1.523(5) . ?
C19 H19 1.0000 . ?
C19 C20 1.531(6) . ?
C19 C21 1.536(5) . ?
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 1.529(6) . ?
C22 C24 1.522(6) . ?
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 1.403(6) . ?
C25 C30 1.408(5) . ?
C26 C27 1.397(5) . ?
C26 C31 1.518(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.397(6) . ?
C30 C34 1.526(7) . ?
C31 H31 1.0000 . ?
C31 C32 1.536(6) . ?
C31 C33 1.537(6) . ?
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 1.462(9) . ?
C34 C36 1.501(8) . ?
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 1.340(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.402(5) . ?
C39 C44 1.402(5) . ?
C40 C41 1.399(5) . ?
C40 C45 1.518(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.386(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.396(5) . ?
C44 C48 1.520(5) . ?
C45 H45 1.0000 . ?
C45 C46 1.533(6) . ?
C45 C47 1.535(5) . ?
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 1.528(7) . ?
C48 C50 1.527(7) . ?
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 1.408(5) . ?
C51 C56 1.403(5) . ?
C52 C53 1.398(5) . ?
C52 C57 1.521(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.386(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.380(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.400(5) . ?
C56 C60 1.526(5) . ?
C57 H57 1.0000 . ?
C57 C58 1.534(5) . ?
C57 C59 1.533(6) . ?
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 1.527(5) . ?
C60 C62 1.531(5) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?

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
N2 Sn1 N1 103.39(11) . . ?
C1 Fe1 C2 41.15(14) . . ?
C1 Fe1 C3 69.24(13) . . ?
C1 Fe1 C4 69.13(13) . . ?
C1 Fe1 C8 155.79(16) . . ?
C1 Fe1 C9 160.55(15) . . ?
C1 Fe1 C10 122.21(14) . . ?
C2 Fe1 C3 41.12(14) . . ?
C2 Fe1 C4 68.97(14) . . ?
C2 Fe1 C8 121.87(16) . . ?
C4 Fe1 C3 40.78(14) . . ?
C4 Fe1 C8 126.75(15) . . ?
C5 Fe1 C1 41.18(14) . . ?
C5 Fe1 C2 69.09(14) . . ?
C5 Fe1 C3 68.84(14) . . ?
C5 Fe1 C4 40.83(14) . . ?
C5 Fe1 C6 118.27(14) . . ?
C5 Fe1 C7 153.94(14) . . ?
C5 Fe1 C8 162.64(16) . . ?
C5 Fe1 C9 124.61(16) . . ?
C5 Fe1 C10 105.77(15) . . ?
C6 Fe1 C1 104.13(13) . . ?
C6 Fe1 C2 122.76(14) . . ?
C6 Fe1 C3 161.43(15) . . ?
C6 Fe1 C4 154.74(14) . . ?
C6 Fe1 C7 41.11(14) . . ?
C6 Fe1 C8 69.00(14) . . ?
C6 Fe1 C9 69.19(14) . . ?
C6 Fe1 C10 40.99(14) . . ?
C7 Fe1 C1 118.57(15) . . ?
C7 Fe1 C2 106.49(15) . . ?
C7 Fe1 C3 125.62(15) . . ?
C7 Fe1 C4 163.54(15) . . ?
C7 Fe1 C8 41.16(15) . . ?
C7 Fe1 C9 69.12(16) . . ?
C7 Fe1 C10 69.03(16) . . ?
C8 Fe1 C3 109.57(15) . . ?
C9 Fe1 C2 157.65(15) . . ?
C9 Fe1 C3 122.58(15) . . ?
C9 Fe1 C4 108.71(15) . . ?
C9 Fe1 C8 40.57(17) . . ?
C10 Fe1 C2 159.68(14) . . ?
C10 Fe1 C3 157.13(15) . . ?
C10 Fe1 C4 120.77(15) . . ?
C10 Fe1 C8 68.61(16) . . ?
C10 Fe1 C9 41.05(14) . . ?
C1 N1 Sn1 125.7(2) . . ?
C1 N1 B1 112.7(3) . . ?
B1 N1 Sn1 121.6(2) . . ?
C6 N2 Sn1 127.2(2) . . ?
C6 N2 B2 112.3(3) . . ?
B2 N2 Sn1 120.4(2) . . ?
C11 N3 C13 118.5(3) . . ?
C11 N3 B1 108.5(3) . . ?
C13 N3 B1 133.0(3) . . ?
C12 N4 C25 121.2(3) . . ?
C12 N4 B1 109.3(3) . . ?
C25 N4 B1 129.5(3) . . ?
C37 N5 C39 120.3(3) . . ?
C37 N5 B2 108.1(3) . . ?
C39 N5 B2 131.0(3) . . ?
C38 N6 C51 122.2(3) . . ?
C38 N6 B2 108.0(3) . . ?
C51 N6 B2 128.8(3) . . ?
N1 C1 Fe1 130.1(2) . . ?
N1 C1 C2 124.9(3) . . ?
N1 C1 C5 127.5(3) . . ?
C2 C1 Fe1 69.6(2) . . ?
C5 C1 Fe1 69.14(19) . . ?
C5 C1 C2 107.5(3) . . ?
Fe1 C2 H2 126.7 . . ?
C1 C2 Fe1 69.21(19) . . ?
C1 C2 H2 126.1 . . ?
C1 C2 C3 107.9(3) . . ?
C3 C2 Fe1 69.6(2) . . ?
C3 C2 H2 126.1 . . ?
Fe1 C3 H3 126.7 . . ?
C2 C3 Fe1 69.30(19) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 Fe1 69.59(19) . . ?
C4 C3 C2 108.0(3) . . ?
C4 C3 H3 126.0 . . ?
Fe1 C4 H4 127.0 . . ?
C3 C4 Fe1 69.63(19) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 Fe1 68.97(19) . . ?
C5 C4 C3 108.0(3) . . ?
C5 C4 H4 126.0 . . ?
Fe1 C5 H5 126.0 . . ?
C1 C5 Fe1 69.68(19) . . ?
C1 C5 H5 125.7 . . ?
C4 C5 Fe1 70.20(19) . . ?
C4 C5 C1 108.6(3) . . ?
C4 C5 H5 125.7 . . ?
N2 C6 Fe1 128.7(2) . . ?
N2 C6 C7 127.4(3) . . ?
N2 C6 C10 124.6(3) . . ?
C7 C6 Fe1 69.53(19) . . ?
C10 C6 Fe1 69.74(19) . . ?
C10 C6 C7 108.0(3) . . ?
Fe1 C7 H7 126.1 . . ?
C6 C7 Fe1 69.36(19) . . ?
C6 C7 H7 126.2 . . ?
C6 C7 C8 107.6(3) . . ?
C8 C7 Fe1 69.9(2) . . ?
C8 C7 H7 126.2 . . ?
Fe1 C8 H8 127.3 . . ?
C7 C8 Fe1 68.9(2) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 Fe1 69.5(2) . . ?
C9 C8 C7 108.3(3) . . ?
C9 C8 H8 125.8 . . ?
Fe1 C9 H9 126.3 . . ?
C8 C9 Fe1 69.9(2) . . ?
C8 C9 H9 126.1 . . ?
C8 C9 C10 107.9(3) . . ?
C10 C9 Fe1 69.3(2) . . ?
C10 C9 H9 126.1 . . ?
Fe1 C10 H10 126.8 . . ?
C6 C10 Fe1 69.27(19) . . ?
C6 C10 C9 108.2(3) . . ?
C6 C10 H10 125.9 . . ?
C9 C10 Fe1 69.6(2) . . ?
C9 C10 H10 125.9 . . ?
N3 C11 H11 124.9 . . ?
C12 C11 N3 110.1(3) . . ?
C12 C11 H11 124.9 . . ?
N4 C12 H12 125.7 . . ?
C11 C12 N4 108.7(3) . . ?
C11 C12 H12 125.7 . . ?
C14 C13 N3 118.9(3) . . ?
C14 C13 C18 121.8(3) . . ?
C18 C13 N3 119.3(3) . . ?
C13 C14 C15 117.7(3) . . ?
C13 C14 C19 122.5(3) . . ?
C15 C14 C19 119.7(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 120.9(4) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.8(4) . . ?
C18 C17 H17 119.6 . . ?
C13 C18 C22 120.6(3) . . ?
C17 C18 C13 118.3(3) . . ?
C17 C18 C22 121.0(3) . . ?
C14 C19 H19 108.2 . . ?
C14 C19 C20 112.9(3) . . ?
C14 C19 C21 110.3(3) . . ?
C20 C19 H19 108.2 . . ?
C20 C19 C21 108.8(3) . . ?
C21 C19 H19 108.2 . . ?
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 107.7 . . ?
C18 C22 C23 110.5(3) . . ?
C23 C22 H22 107.7 . . ?
C24 C22 C18 113.7(4) . . ?
C24 C22 H22 107.7 . . ?
C24 C22 C23 109.4(3) . . ?
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 N4 118.8(3) . . ?
C26 C25 C30 122.3(3) . . ?
C30 C25 N4 118.9(3) . . ?
C25 C26 C31 120.9(3) . . ?
C27 C26 C25 117.8(4) . . ?
C27 C26 C31 121.2(4) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.7(4) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(4) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.2 . . ?
C28 C29 C30 121.5(4) . . ?
C30 C29 H29 119.2 . . ?
C25 C30 C34 121.5(4) . . ?
C29 C30 C25 117.2(4) . . ?
C29 C30 C34 121.3(5) . . ?
C26 C31 H31 107.7 . . ?
C26 C31 C32 110.1(3) . . ?
C26 C31 C33 114.4(4) . . ?
C32 C31 H31 107.7 . . ?
C32 C31 C33 108.9(4) . . ?
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 106.5 . . ?
C35 C34 C30 111.3(5) . . ?
C35 C34 H34 106.5 . . ?
C35 C34 C36 114.1(6) . . ?
C36 C34 C30 111.5(5) . . ?
C36 C34 H34 106.5 . . ?
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 125.2 . . ?
C38 C37 N5 109.6(3) . . ?
C38 C37 H37 125.2 . . ?
N6 C38 H38 125.1 . . ?
C37 C38 N6 109.7(3) . . ?
C37 C38 H38 125.1 . . ?
C40 C39 N5 118.3(3) . . ?
C44 C39 N5 119.6(3) . . ?
C44 C39 C40 122.1(3) . . ?
C39 C40 C45 122.5(3) . . ?
C41 C40 C39 117.6(4) . . ?
C41 C40 C45 119.9(3) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.3(4) . . ?
C42 C41 H41 119.4 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.1(4) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 119.6 . . ?
C42 C43 C44 120.9(4) . . ?
C44 C43 H43 119.6 . . ?
C39 C44 C48 120.9(3) . . ?
C43 C44 C39 118.0(3) . . ?
C43 C44 C48 121.1(3) . . ?
C40 C45 H45 107.5 . . ?
C40 C45 C46 111.3(3) . . ?
C40 C45 C47 111.9(3) . . ?
C46 C45 H45 107.5 . . ?
C46 C45 C47 110.8(3) . . ?
C47 C45 H45 107.5 . . ?
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 106.9 . . ?
C44 C48 C49 113.5(4) . . ?
C44 C48 C50 110.8(4) . . ?
C49 C48 H48 106.9 . . ?
C50 C48 H48 106.9 . . ?
C50 C48 C49 111.4(4) . . ?
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 118.3(3) . . ?
C56 C51 N6 120.1(3) . . ?
C56 C51 C52 121.6(3) . . ?
C51 C52 C57 121.1(3) . . ?
C53 C52 C51 118.1(3) . . ?
C53 C52 C57 120.8(3) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 C52 120.9(3) . . ?
C54 C53 H53 119.6 . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.2(3) . . ?
C55 C54 H54 119.9 . . ?
C54 C55 H55 119.4 . . ?
C54 C55 C56 121.2(3) . . ?
C56 C55 H55 119.4 . . ?
C51 C56 C60 122.0(3) . . ?
C55 C56 C51 117.9(3) . . ?
C55 C56 C60 120.1(3) . . ?
C52 C57 H57 107.9 . . ?
C52 C57 C58 110.4(3) . . ?
C52 C57 C59 113.5(3) . . ?
C58 C57 H57 107.9 . . ?
C59 C57 H57 107.9 . . ?
C59 C57 C58 109.1(3) . . ?
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 108.1 . . ?
C56 C60 C61 112.6(3) . . ?
C56 C60 C62 110.5(3) . . ?
C61 C60 H60 108.1 . . ?
C61 C60 C62 109.3(3) . . ?
C62 C60 H60 108.1 . . ?
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 . . ?
N1 B1 N3 129.4(3) . . ?
N1 B1 N4 127.2(3) . . ?
N4 B1 N3 103.4(3) . . ?
N5 B2 N2 127.6(3) . . ?
N5 B2 N6 104.5(3) . . ?
N6 B2 N2 127.9(3) . . ?

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
Sn1 N1 C1 Fe1 -7.1(4) . . . . ?
Sn1 N1 C1 C2 -98.9(3) . . . . ?
Sn1 N1 C1 C5 86.3(4) . . . . ?
Sn1 N1 B1 N3 -157.1(3) . . . . ?
Sn1 N1 B1 N4 24.3(5) . . . . ?
Sn1 N2 C6 Fe1 -11.0(4) . . . . ?
Sn1 N2 C6 C7 81.7(4) . . . . ?
Sn1 N2 C6 C10 -101.7(4) . . . . ?
Sn1 N2 B2 N5 33.3(5) . . . . ?
Sn1 N2 B2 N6 -148.9(3) . . . . ?
Fe1 C1 C2 C3 59.0(2) . . . . ?
Fe1 C1 C5 C4 -59.6(2) . . . . ?
Fe1 C2 C3 C4 59.0(2) . . . . ?
Fe1 C3 C4 C5 58.4(2) . . . . ?
Fe1 C4 C5 C1 59.3(2) . . . . ?
Fe1 C6 C7 C8 -59.6(2) . . . . ?
Fe1 C6 C10 C9 58.9(2) . . . . ?
Fe1 C7 C8 C9 -58.5(3) . . . . ?
Fe1 C8 C9 C10 -59.2(2) . . . . ?
Fe1 C9 C10 C6 -58.7(2) . . . . ?
N1 C1 C2 Fe1 125.3(3) . . . . ?
N1 C1 C2 C3 -175.6(3) . . . . ?
N1 C1 C5 Fe1 -125.2(3) . . . . ?
N1 C1 C5 C4 175.2(3) . . . . ?
N2 C6 C7 Fe1 -123.7(3) . . . . ?
N2 C6 C7 C8 176.7(3) . . . . ?
N2 C6 C10 Fe1 123.7(3) . . . . ?
N2 C6 C10 C9 -177.4(3) . . . . ?
N3 C11 C12 N4 0.8(4) . . . . ?
N3 C13 C14 C15 -178.4(3) . . . . ?
N3 C13 C14 C19 -1.2(5) . . . . ?
N3 C13 C18 C17 178.9(3) . . . . ?
N3 C13 C18 C22 0.8(5) . . . . ?
N4 C25 C26 C27 -175.3(3) . . . . ?
N4 C25 C26 C31 5.9(5) . . . . ?
N4 C25 C30 C29 176.6(3) . . . . ?
N4 C25 C30 C34 -1.0(6) . . . . ?
N5 C37 C38 N6 0.5(4) . . . . ?
N5 C39 C40 C41 -177.8(3) . . . . ?
N5 C39 C40 C45 3.0(5) . . . . ?
N5 C39 C44 C43 178.9(3) . . . . ?
N5 C39 C44 C48 -0.5(5) . . . . ?
N6 C51 C52 C53 -174.8(3) . . . . ?
N6 C51 C52 C57 5.9(5) . . . . ?
N6 C51 C56 C55 175.1(3) . . . . ?
N6 C51 C56 C60 -6.0(5) . . . . ?
C1 N1 B1 N3 24.5(5) . . . . ?
C1 N1 B1 N4 -154.1(3) . . . . ?
C1 C2 C3 Fe1 -58.8(2) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C2 C1 C5 Fe1 59.3(2) . . . . ?
C2 C1 C5 C4 -0.3(4) . . . . ?
C2 C3 C4 Fe1 -58.8(2) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 Fe1 -58.9(2) . . . . ?
C3 C4 C5 C1 0.4(4) . . . . ?
C5 C1 C2 Fe1 -59.0(2) . . . . ?
C5 C1 C2 C3 0.0(4) . . . . ?
C6 N2 B2 N5 -143.9(3) . . . . ?
C6 N2 B2 N6 33.9(5) . . . . ?
C6 C7 C8 Fe1 59.3(2) . . . . ?
C6 C7 C8 C9 0.8(4) . . . . ?
C7 C6 C10 Fe1 -59.2(2) . . . . ?
C7 C6 C10 C9 -0.3(4) . . . . ?
C7 C8 C9 Fe1 58.2(2) . . . . ?
C7 C8 C9 C10 -1.0(4) . . . . ?
C8 C9 C10 Fe1 59.5(3) . . . . ?
C8 C9 C10 C6 0.8(4) . . . . ?
C10 C6 C7 Fe1 59.4(2) . . . . ?
C10 C6 C7 C8 -0.3(4) . . . . ?
C11 N3 C13 C14 73.9(4) . . . . ?
C11 N3 C13 C18 -104.3(4) . . . . ?
C11 N3 B1 N1 -178.6(4) . . . . ?
C11 N3 B1 N4 0.2(4) . . . . ?
C12 N4 C25 C26 -110.0(4) . . . . ?
C12 N4 C25 C30 71.1(5) . . . . ?
C12 N4 B1 N1 179.1(3) . . . . ?
C12 N4 B1 N3 0.2(4) . . . . ?
C13 N3 C11 C12 179.7(3) . . . . ?
C13 N3 B1 N1 1.0(6) . . . . ?
C13 N3 B1 N4 179.9(3) . . . . ?
C13 C14 C15 C16 -0.3(5) . . . . ?
C13 C14 C19 C20 136.2(3) . . . . ?
C13 C14 C19 C21 -101.9(4) . . . . ?
C13 C18 C22 C23 79.2(4) . . . . ?
C13 C18 C22 C24 -157.3(3) . . . . ?
C14 C13 C18 C17 0.8(5) . . . . ?
C14 C13 C18 C22 -177.4(3) . . . . ?
C14 C15 C16 C17 0.4(5) . . . . ?
C15 C14 C19 C20 -46.6(4) . . . . ?
C15 C14 C19 C21 75.4(4) . . . . ?
C15 C16 C17 C18 0.1(6) . . . . ?
C16 C17 C18 C13 -0.7(5) . . . . ?
C16 C17 C18 C22 177.5(3) . . . . ?
C17 C18 C22 C23 -98.9(4) . . . . ?
C17 C18 C22 C24 24.6(5) . . . . ?
C18 C13 C14 C15 -0.3(5) . . . . ?
C18 C13 C14 C19 177.0(3) . . . . ?
C19 C14 C15 C16 -177.7(3) . . . . ?
C25 N4 C12 C11 -179.3(3) . . . . ?
C25 N4 B1 N1 -2.3(6) . . . . ?
C25 N4 B1 N3 178.8(3) . . . . ?
C25 C26 C27 C28 -2.7(6) . . . . ?
C25 C26 C31 C32 76.2(4) . . . . ?
C25 C26 C31 C33 -160.8(4) . . . . ?
C25 C30 C34 C35 87.2(7) . . . . ?
C25 C30 C34 C36 -144.1(5) . . . . ?
C26 C25 C30 C29 -2.3(5) . . . . ?
C26 C25 C30 C34 -179.9(4) . . . . ?
C26 C27 C28 C29 0.7(7) . . . . ?
C27 C26 C31 C32 -102.5(4) . . . . ?
C27 C26 C31 C33 20.5(5) . . . . ?
C27 C28 C29 C30 0.6(7) . . . . ?
C28 C29 C30 C25 0.2(6) . . . . ?
C28 C29 C30 C34 177.7(5) . . . . ?
C29 C30 C34 C35 -90.2(6) . . . . ?
C29 C30 C34 C36 38.4(7) . . . . ?
C30 C25 C26 C27 3.5(5) . . . . ?
C30 C25 C26 C31 -175.3(3) . . . . ?
C31 C26 C27 C28 176.1(4) . . . . ?
C37 N5 C39 C40 66.1(4) . . . . ?
C37 N5 C39 C44 -114.6(4) . . . . ?
C37 N5 B2 N2 177.1(3) . . . . ?
C37 N5 B2 N6 -1.1(4) . . . . ?
C38 N6 C51 C52 -105.2(4) . . . . ?
C38 N6 C51 C56 75.6(4) . . . . ?
C38 N6 B2 N2 -176.9(3) . . . . ?
C38 N6 B2 N5 1.3(4) . . . . ?
C39 N5 C37 C38 -172.0(3) . . . . ?
C39 N5 B2 N2 -11.6(6) . . . . ?
C39 N5 B2 N6 170.3(3) . . . . ?
C39 C40 C41 C42 -1.7(6) . . . . ?
C39 C40 C45 C46 117.4(4) . . . . ?
C39 C40 C45 C47 -117.9(4) . . . . ?
C39 C44 C48 C49 -153.2(4) . . . . ?
C39 C44 C48 C50 80.6(4) . . . . ?
C40 C39 C44 C43 -1.9(5) . . . . ?
C40 C39 C44 C48 178.7(3) . . . . ?
C40 C41 C42 C43 -0.6(6) . . . . ?
C41 C40 C45 C46 -61.8(5) . . . . ?
C41 C40 C45 C47 62.8(5) . . . . ?
C41 C42 C43 C44 1.8(6) . . . . ?
C42 C43 C44 C39 -0.6(6) . . . . ?
C42 C43 C44 C48 178.9(4) . . . . ?
C43 C44 C48 C49 27.3(6) . . . . ?
C43 C44 C48 C50 -98.8(5) . . . . ?
C44 C39 C40 C41 3.0(5) . . . . ?
C44 C39 C40 C45 -176.3(3) . . . . ?
C45 C40 C41 C42 177.6(4) . . . . ?
C51 N6 C38 C37 168.4(3) . . . . ?
C51 N6 B2 N2 14.5(6) . . . . ?
C51 N6 B2 N5 -167.4(3) . . . . ?
C51 C52 C53 C54 -1.2(5) . . . . ?
C51 C52 C57 C58 77.1(4) . . . . ?
C51 C52 C57 C59 -160.0(3) . . . . ?
C51 C56 C60 C61 135.9(3) . . . . ?
C51 C56 C60 C62 -101.6(4) . . . . ?
C52 C51 C56 C55 -4.1(5) . . . . ?
C52 C51 C56 C60 174.9(3) . . . . ?
C52 C53 C54 C55 -2.3(5) . . . . ?
C53 C52 C57 C58 -102.3(4) . . . . ?
C53 C52 C57 C59 20.6(5) . . . . ?
C53 C54 C55 C56 2.7(5) . . . . ?
C54 C55 C56 C51 0.4(5) . . . . ?
C54 C55 C56 C60 -178.5(3) . . . . ?
C55 C56 C60 C61 -45.2(4) . . . . ?
C55 C56 C60 C62 77.3(4) . . . . ?
C56 C51 C52 C53 4.4(5) . . . . ?
C56 C51 C52 C57 -174.9(3) . . . . ?
C57 C52 C53 C54 178.1(3) . . . . ?
B1 N1 C1 Fe1 171.3(3) . . . . ?
B1 N1 C1 C2 79.4(4) . . . . ?
B1 N1 C1 C5 -95.4(4) . . . . ?
B1 N3 C11 C12 -0.6(4) . . . . ?
B1 N3 C13 C14 -105.7(4) . . . . ?
B1 N3 C13 C18 76.0(5) . . . . ?
B1 N4 C12 C11 -0.6(4) . . . . ?
B1 N4 C25 C26 71.6(5) . . . . ?
B1 N4 C25 C30 -107.3(4) . . . . ?
B2 N2 C6 Fe1 165.9(3) . . . . ?
B2 N2 C6 C7 -101.3(4) . . . . ?
B2 N2 C6 C10 75.2(4) . . . . ?
B2 N5 C37 C38 0.4(4) . . . . ?
B2 N5 C39 C40 -104.3(4) . . . . ?
B2 N5 C39 C44 74.9(5) . . . . ?
B2 N6 C38 C37 -1.1(4) . . . . ?
B2 N6 C51 C52 62.0(4) . . . . ?
B2 N6 C51 C56 -117.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sv1134
_database_code_depnum_ccdc_archive 'CCDC 2289082'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2023-08-16 deposited with the CCDC.	2023-09-26 downloaded from the CCDC.
;
_audit_creation_date             2023-03-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H80 B2 Fe N6 Si, C6 H6'
_chemical_formula_sum            'C68 H86 B2 Fe N6 Si'
_chemical_formula_weight         1092.98
_chemical_melting_point          ?
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'
N N 0.0311 0.0180 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.8000(8)
_cell_length_b                   22.0814(6)
_cell_length_c                   14.5347(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.468(3)
_cell_angle_gamma                90
_cell_volume                     6518.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16855
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.10
_cell_measurement_theta_min      2.96
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.348
_exptl_absorpt_correction_T_max  0.8219
_exptl_absorpt_correction_T_min  0.2750
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2344
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -6 -5 0.1280
-3 -4 5 0.0980
1 2 -2 0.1660
-1 6 3 0.1480
1 0 0 0.0120
-1 0 0 0.0200

_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.032
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0818
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27165
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.017
_diffrn_reflns_theta_min         2.956
_diffrn_ambient_temperature      100
_diffrn_detector                 'imaging plate area detector'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_details      
;
 861 frames, detector distance = 40 mm
;
_diffrn_measurement_device       '4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADI VARI'
_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_source                   'sealed x-ray tube'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_target            Cu
_diffrn_source_type              'Genix Cu 3D HF'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7693
_reflns_number_total             11825
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.127.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.69.0.0 (STOE, 2017)
;
_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 1.77, Darmstadt 2016
;
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         11825
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0648
_refine_ls_restrained_S_all      1.024
_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)+(0.0754P)²+5.2577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1660
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C19(H19), C22(H22), C31(H31), C34(H34), C45(H45), C48(H48), C57(H57), C60(H60)
2.b 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),
 C63(H63), C64(H64), C65(H65), C66(H66), C67(H67), C68(H68)
2.c 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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.85875(3) 0.52156(3) 0.30933(4) 0.01890(14) Uani 1 1 d . . . . .
C1 C 0.77359(17) 0.54435(17) 0.2214(2) 0.0211(7) Uani 1 1 d . . . . .
Si1 Si 0.68677(4) 0.47706(5) 0.31517(6) 0.0199(2) Uani 1 1 d . . . . .
N1 N 0.70996(13) 0.52415(13) 0.23206(19) 0.0176(6) Uani 1 1 d . . . . .
B1 B 0.65329(18) 0.53931(17) 0.1554(3) 0.0158(8) Uani 1 1 d . . . . .
B2 B 0.74053(18) 0.41944(18) 0.4745(3) 0.0179(8) Uani 1 1 d . . . . .
C2 C 0.80664(18) 0.59774(17) 0.2639(3) 0.0262(8) Uani 1 1 d . . . . .
H2 H 0.7895 0.6263 0.3012 0.031 Uiso 1 1 calc R U . . .
N2 N 0.63977(13) 0.51767(13) 0.06033(19) 0.0179(6) Uani 1 1 d . . . . .
C3 C 0.86930(19) 0.60058(19) 0.2405(3) 0.0336(10) Uani 1 1 d . . . . .
H3 H 0.9016 0.6310 0.2601 0.040 Uiso 1 1 calc R U . . .
N3 N 0.59697(13) 0.57555(13) 0.16194(19) 0.0168(6) Uani 1 1 d . . . . .
N4 N 0.75697(14) 0.45312(13) 0.39576(19) 0.0187(6) Uani 1 1 d . . . . .
C4 C 0.87532(18) 0.5503(2) 0.1833(3) 0.0348(10) Uani 1 1 d . . . . .
H4 H 0.9124 0.5414 0.1573 0.042 Uiso 1 1 calc R U . . .
C5 C 0.81624(18) 0.51480(18) 0.1706(2) 0.0255(8) Uani 1 1 d . . . . .
H5 H 0.8072 0.4785 0.1350 0.031 Uiso 1 1 calc R U . . .
N5 N 0.70386(13) 0.36371(13) 0.46868(19) 0.0184(6) Uani 1 1 d . . . . .
N6 N 0.75103(13) 0.43699(13) 0.57148(19) 0.0178(6) Uani 1 1 d . . . . .
C6 C 0.82518(15) 0.46772(15) 0.4006(2) 0.0177(7) Uani 1 1 d . . . . .
C7 C 0.86110(16) 0.51729(17) 0.4503(2) 0.0209(7) Uani 1 1 d . . . . .
H7 H 0.8446 0.5463 0.4876 0.025 Uiso 1 1 calc R U . . .
C8 C 0.92613(17) 0.51515(17) 0.4337(3) 0.0256(8) Uani 1 1 d . . . . .
H8 H 0.9604 0.5431 0.4574 0.031 Uiso 1 1 calc R U . . .
C9 C 0.93116(17) 0.46438(17) 0.3758(3) 0.0251(8) Uani 1 1 d . . . . .
H9 H 0.9693 0.4523 0.3546 0.030 Uiso 1 1 calc R U . . .
C10 C 0.86889(17) 0.43472(16) 0.3551(2) 0.0215(8) Uani 1 1 d . . . . .
H10 H 0.8582 0.3993 0.3177 0.026 Uiso 1 1 calc R U . . .
C11 C 0.57759(17) 0.53917(16) 0.0148(2) 0.0221(8) Uani 1 1 d . . . . .
H11 H 0.5567 0.5311 -0.0488 0.027 Uiso 1 1 calc R U . . .
C12 C 0.55232(17) 0.57277(16) 0.0747(2) 0.0222(8) Uani 1 1 d . . . . .
H12 H 0.5104 0.5919 0.0604 0.027 Uiso 1 1 calc R U . . .
C13 C 0.68136(16) 0.48779(16) 0.0069(2) 0.0180(7) Uani 1 1 d . . . . .
C14 C 0.71412(17) 0.52380(16) -0.0484(2) 0.0206(7) Uani 1 1 d . . . . .
C15 C 0.75128(18) 0.49479(18) -0.1046(2) 0.0260(8) Uani 1 1 d . . . . .
H15 H 0.7730 0.5181 -0.1437 0.031 Uiso 1 1 calc R U . . .
C16 C 0.75678(19) 0.43282(19) -0.1039(3) 0.0292(9) Uani 1 1 d . . . . .
H16 H 0.7816 0.4136 -0.1433 0.035 Uiso 1 1 calc R U . . .
C17 C 0.72633(18) 0.39788(18) -0.0461(2) 0.0253(8) Uani 1 1 d . . . . .
H17 H 0.7321 0.3552 -0.0448 0.030 Uiso 1 1 calc R U . . .
C18 C 0.68746(17) 0.42443(16) 0.0101(2) 0.0205(7) Uani 1 1 d . . . . .
C19 C 0.70904(19) 0.59228(17) -0.0478(3) 0.0278(8) Uani 1 1 d . . . . .
H19 H 0.6907 0.6041 0.0078 0.033 Uiso 1 1 calc R U . . .
C20 C 0.7761(2) 0.6234(2) -0.0379(3) 0.0455(12) Uani 1 1 d . . . . .
H20A H 0.8073 0.6061 0.0159 0.068 Uiso 1 1 calc R U . . .
H20B H 0.7713 0.6669 -0.0279 0.068 Uiso 1 1 calc R U . . .
H20C H 0.7925 0.6170 -0.0955 0.068 Uiso 1 1 calc R U . . .
C21 C 0.6625(3) 0.6154(2) -0.1354(3) 0.0514(13) Uani 1 1 d . . . . .
H21A H 0.6799 0.6052 -0.1909 0.077 Uiso 1 1 calc R U . . .
H21B H 0.6581 0.6594 -0.1312 0.077 Uiso 1 1 calc R U . . .
H21C H 0.6192 0.5964 -0.1408 0.077 Uiso 1 1 calc R U . . .
C22 C 0.65710(19) 0.38511(16) 0.0745(3) 0.0250(8) Uani 1 1 d . . . . .
H22 H 0.6267 0.4108 0.1025 0.030 Uiso 1 1 calc R U . . .
C23 C 0.7101(2) 0.36032(18) 0.1543(3) 0.0311(9) Uani 1 1 d . . . . .
H23A H 0.7394 0.3336 0.1284 0.047 Uiso 1 1 calc R U . . .
H23B H 0.6895 0.3374 0.1980 0.047 Uiso 1 1 calc R U . . .
H23C H 0.7356 0.3940 0.1879 0.047 Uiso 1 1 calc R U . . .
C24 C 0.6171(2) 0.33243(17) 0.0212(3) 0.0314(9) Uani 1 1 d . . . . .
H24A H 0.5852 0.3483 -0.0331 0.047 Uiso 1 1 calc R U . . .
H24B H 0.5937 0.3113 0.0634 0.047 Uiso 1 1 calc R U . . .
H24C H 0.6469 0.3041 -0.0006 0.047 Uiso 1 1 calc R U . . .
C25 C 0.58487(16) 0.61795(16) 0.2314(2) 0.0191(7) Uani 1 1 d . . . . .
C26 C 0.53904(16) 0.60374(16) 0.2861(2) 0.0198(7) Uani 1 1 d . . . . .
C27 C 0.52413(18) 0.64801(17) 0.3473(2) 0.0251(8) Uani 1 1 d . . . . .
H27 H 0.4925 0.6396 0.3840 0.030 Uiso 1 1 calc R U . . .
C28 C 0.55497(19) 0.70389(18) 0.3551(3) 0.0276(9) Uani 1 1 d . . . . .
H28 H 0.5446 0.7335 0.3971 0.033 Uiso 1 1 calc R U . . .
C29 C 0.60072(19) 0.71669(17) 0.3019(3) 0.0279(8) Uani 1 1 d . . . . .
H29 H 0.6215 0.7552 0.3079 0.033 Uiso 1 1 calc R U . . .
C30 C 0.61718(17) 0.67447(16) 0.2396(3) 0.0226(8) Uani 1 1 d . . . . .
C31 C 0.50430(17) 0.54340(17) 0.2807(3) 0.0239(8) Uani 1 1 d . . . . .
H31 H 0.5254 0.5155 0.2417 0.029 Uiso 1 1 calc R U . . .
C32 C 0.51148(18) 0.51500(18) 0.3789(3) 0.0286(9) Uani 1 1 d . . . . .
H32A H 0.5582 0.5123 0.4094 0.043 Uiso 1 1 calc R U . . .
H32B H 0.4922 0.4743 0.3727 0.043 Uiso 1 1 calc R U . . .
H32C H 0.4886 0.5402 0.4171 0.043 Uiso 1 1 calc R U . . .
C33 C 0.43124(19) 0.5491(2) 0.2330(3) 0.0328(9) Uani 1 1 d . . . . .
H33A H 0.4094 0.5763 0.2700 0.049 Uiso 1 1 calc R U . . .
H33B H 0.4105 0.5091 0.2291 0.049 Uiso 1 1 calc R U . . .
H33C H 0.4271 0.5656 0.1694 0.049 Uiso 1 1 calc R U . . .
C34 C 0.66681(18) 0.69067(17) 0.1803(3) 0.0261(8) Uani 1 1 d . . . . .
H34 H 0.6903 0.6525 0.1703 0.031 Uiso 1 1 calc R U . . .
C35 C 0.7190(2) 0.73625(18) 0.2279(3) 0.0373(10) Uani 1 1 d . . . . .
H35A H 0.6983 0.7758 0.2315 0.056 Uiso 1 1 calc R U . . .
H35B H 0.7531 0.7399 0.1910 0.056 Uiso 1 1 calc R U . . .
H35C H 0.7390 0.7222 0.2916 0.056 Uiso 1 1 calc R U . . .
C36 C 0.6322(2) 0.71417(18) 0.0829(3) 0.0320(9) Uani 1 1 d . . . . .
H36A H 0.6012 0.6835 0.0510 0.048 Uiso 1 1 calc R U . . .
H36B H 0.6651 0.7225 0.0454 0.048 Uiso 1 1 calc R U . . .
H36C H 0.6083 0.7515 0.0902 0.048 Uiso 1 1 calc R U . . .
C37 C 0.69211(17) 0.35116(17) 0.5585(2) 0.0229(8) Uani 1 1 d . . . . .
H37 H 0.6683 0.3173 0.5740 0.028 Uiso 1 1 calc R U . . .
C38 C 0.71981(17) 0.39449(16) 0.6190(2) 0.0226(8) Uani 1 1 d . . . . .
H38 H 0.7185 0.3962 0.6839 0.027 Uiso 1 1 calc R U . . .
C39 C 0.68995(17) 0.31737(16) 0.3979(2) 0.0194(7) Uani 1 1 d . . . . .
C40 C 0.74265(18) 0.28068(16) 0.3824(3) 0.0228(8) Uani 1 1 d . . . . .
C41 C 0.72712(19) 0.23293(16) 0.3187(3) 0.0245(8) Uani 1 1 d . . . . .
H41 H 0.7615 0.2083 0.3056 0.029 Uiso 1 1 calc R U . . .
C42 C 0.66245(19) 0.22061(17) 0.2739(2) 0.0250(8) Uani 1 1 d . . . . .
H42 H 0.6529 0.1870 0.2324 0.030 Uiso 1 1 calc R U . . .
C43 C 0.61211(18) 0.25697(16) 0.2897(2) 0.0227(8) Uani 1 1 d . . . . .
H43 H 0.5680 0.2479 0.2591 0.027 Uiso 1 1 calc R U . . .
C44 C 0.62463(17) 0.30697(16) 0.3498(2) 0.0194(7) Uani 1 1 d . . . . .
C45 C 0.81318(18) 0.29086(18) 0.4353(3) 0.0293(9) Uani 1 1 d . . . . .
H45 H 0.8191 0.3354 0.4460 0.035 Uiso 1 1 calc R U . . .
C46 C 0.8256(2) 0.2606(2) 0.5319(3) 0.0409(11) Uani 1 1 d . . . . .
H46A H 0.7930 0.2749 0.5666 0.061 Uiso 1 1 calc R U . . .
H46B H 0.8699 0.2709 0.5672 0.061 Uiso 1 1 calc R U . . .
H46C H 0.8219 0.2166 0.5241 0.061 Uiso 1 1 calc R U . . .
C47 C 0.8638(2) 0.2706(2) 0.3815(4) 0.0421(11) Uani 1 1 d . . . . .
H47A H 0.8653 0.2263 0.3803 0.063 Uiso 1 1 calc R U . . .
H47B H 0.9071 0.2864 0.4123 0.063 Uiso 1 1 calc R U . . .
H47C H 0.8518 0.2860 0.3168 0.063 Uiso 1 1 calc R U . . .
C48 C 0.56725(18) 0.34622(17) 0.3630(3) 0.0244(8) Uani 1 1 d . . . . .
H48 H 0.5854 0.3829 0.4000 0.029 Uiso 1 1 calc R U . . .
C49 C 0.52410(19) 0.31200(19) 0.4183(3) 0.0336(9) Uani 1 1 d . . . . .
H49A H 0.4874 0.3379 0.4262 0.050 Uiso 1 1 calc R U . . .
H49B H 0.5504 0.3008 0.4803 0.050 Uiso 1 1 calc R U . . .
H49C H 0.5067 0.2753 0.3838 0.050 Uiso 1 1 calc R U . . .
C50 C 0.52601(19) 0.36695(18) 0.2682(3) 0.0325(9) Uani 1 1 d . . . . .
H50A H 0.5538 0.3899 0.2341 0.049 Uiso 1 1 calc R U . . .
H50B H 0.4899 0.3927 0.2787 0.049 Uiso 1 1 calc R U . . .
H50C H 0.5079 0.3315 0.2309 0.049 Uiso 1 1 calc R U . . .
C51 C 0.78842(16) 0.48566(16) 0.6229(2) 0.0198(7) Uani 1 1 d . . . . .
C52 C 0.85025(17) 0.47264(18) 0.6811(2) 0.0248(8) Uani 1 1 d . . . . .
C53 C 0.88535(19) 0.5205(2) 0.7304(3) 0.0329(9) Uani 1 1 d . . . . .
H53 H 0.9274 0.5130 0.7697 0.039 Uiso 1 1 calc R U . . .
C54 C 0.8603(2) 0.5784(2) 0.7233(3) 0.0378(10) Uani 1 1 d . . . . .
H54 H 0.8850 0.6103 0.7581 0.045 Uiso 1 1 calc R U . . .
C55 C 0.79960(19) 0.59041(18) 0.6658(3) 0.0290(9) Uani 1 1 d . . . . .
H55 H 0.7830 0.6306 0.6615 0.035 Uiso 1 1 calc R U . . .
C56 C 0.76228(18) 0.54449(17) 0.6137(2) 0.0218(8) Uani 1 1 d . . . . .
C57 C 0.88035(18) 0.40946(18) 0.6864(3) 0.0306(9) Uani 1 1 d . . . . .
H57 H 0.8442 0.3798 0.6632 0.037 Uiso 1 1 calc R U . . .
C58 C 0.9146(2) 0.3915(3) 0.7872(3) 0.0514(14) Uani 1 1 d . . . . .
H58A H 0.9540 0.4165 0.8080 0.077 Uiso 1 1 calc R U . . .
H58B H 0.9273 0.3487 0.7883 0.077 Uiso 1 1 calc R U . . .
H58C H 0.8844 0.3978 0.8295 0.077 Uiso 1 1 calc R U . . .
C59 C 0.9305(2) 0.4043(2) 0.6243(3) 0.0394(10) Uani 1 1 d . . . . .
H59A H 0.9091 0.4135 0.5589 0.059 Uiso 1 1 calc R U . . .
H59B H 0.9483 0.3631 0.6282 0.059 Uiso 1 1 calc R U . . .
H59C H 0.9664 0.4332 0.6460 0.059 Uiso 1 1 calc R U . . .
C60 C 0.69651(17) 0.55964(17) 0.5496(3) 0.0240(8) Uani 1 1 d . . . . .
H60 H 0.6797 0.5219 0.5145 0.029 Uiso 1 1 calc R U . . .
C61 C 0.6454(2) 0.5794(2) 0.6049(3) 0.0384(10) Uani 1 1 d . . . . .
H61A H 0.6398 0.5474 0.6493 0.058 Uiso 1 1 calc R U . . .
H61B H 0.6032 0.5869 0.5611 0.058 Uiso 1 1 calc R U . . .
H61C H 0.6603 0.6166 0.6398 0.058 Uiso 1 1 calc R U . . .
C62 C 0.7035(2) 0.60779(19) 0.4766(3) 0.0341(9) Uani 1 1 d . . . . .
H62A H 0.7181 0.6460 0.5087 0.051 Uiso 1 1 calc R U . . .
H62B H 0.6609 0.6139 0.4331 0.051 Uiso 1 1 calc R U . . .
H62C H 0.7360 0.5943 0.4411 0.051 Uiso 1 1 calc R U . . .
C63 C 0.9032(4) 0.8189(3) -0.0042(6) 0.098(3) Uani 1 1 d . . . . .
H63 H 0.8963 0.8341 -0.0667 0.117 Uiso 1 1 calc R U . . .
C64 C 0.9558(4) 0.8337(4) 0.0657(6) 0.101(2) Uani 1 1 d . . . . .
H64 H 0.9835 0.8659 0.0546 0.121 Uiso 1 1 calc R U . . .
C65 C 0.9713(4) 0.8043(4) 0.1531(6) 0.103(3) Uani 1 1 d . . . . .
H65 H 1.0088 0.8151 0.2002 0.124 Uiso 1 1 calc R U . . .
C66 C 0.9297(5) 0.7595(4) 0.1665(7) 0.120(3) Uani 1 1 d . . . . .
H66 H 0.9361 0.7402 0.2261 0.144 Uiso 1 1 calc R U . . .
C67 C 0.8793(5) 0.7419(4) 0.0968(6) 0.156(5) Uani 1 1 d . . . . .
H67 H 0.8577 0.7042 0.0986 0.187 Uiso 1 1 calc R U . . .
C68 C 0.8620(4) 0.7798(4) 0.0266(7) 0.108(3) Uani 1 1 d . . . . .
H68 H 0.8170 0.7800 -0.0054 0.129 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.011(3) . ?
Fe1 C2 2.033(4) . ?
Fe1 C3 2.046(4) . ?
Fe1 C4 2.038(4) . ?
Fe1 C5 2.025(3) . ?
Fe1 C6 2.015(3) . ?
Fe1 C7 2.041(3) . ?
Fe1 C8 2.039(4) . ?
Fe1 C9 2.042(4) . ?
Fe1 C10 2.026(4) . ?
C1 N1 1.436(4) . ?
C1 C2 1.435(5) . ?
C1 C5 1.429(5) . ?
Si1 N1 1.739(3) . ?
Si1 N4 1.745(3) . ?
N1 B1 1.475(5) . ?
B1 N2 1.431(5) . ?
B1 N3 1.439(4) . ?
B2 N4 1.466(5) . ?
B2 N5 1.441(5) . ?
B2 N6 1.433(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.417(5) . ?
N2 C11 1.402(4) . ?
N2 C13 1.441(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.409(6) . ?
N3 C12 1.402(4) . ?
N3 C25 1.439(4) . ?
N4 C6 1.442(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.436(5) . ?
C5 H5 0.9500 . ?
N5 C37 1.407(4) . ?
N5 C39 1.435(4) . ?
N6 C38 1.405(4) . ?
N6 C51 1.438(4) . ?
C6 C7 1.430(5) . ?
C6 C10 1.433(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.425(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.419(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.424(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.335(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.408(5) . ?
C13 C18 1.405(5) . ?
C14 C15 1.395(5) . ?
C14 C19 1.516(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.373(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.396(5) . ?
C18 C22 1.511(5) . ?
C19 H19 1.0000 . ?
C19 C20 1.533(6) . ?
C19 C21 1.512(6) . ?
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 1.520(5) . ?
C22 C24 1.538(5) . ?
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 1.402(5) . ?
C25 C30 1.410(5) . ?
C26 C27 1.401(5) . ?
C26 C31 1.510(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.379(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.393(5) . ?
C30 C34 1.523(5) . ?
C31 H31 1.0000 . ?
C31 C32 1.536(5) . ?
C31 C33 1.533(5) . ?
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 1.532(5) . ?
C34 C36 1.533(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(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.420(5) . ?
C39 C44 1.406(5) . ?
C40 C41 1.395(5) . ?
C40 C45 1.519(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.389(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.378(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.397(5) . ?
C44 C48 1.520(5) . ?
C45 H45 1.0000 . ?
C45 C46 1.527(6) . ?
C45 C47 1.508(6) . ?
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 1.528(5) . ?
C48 C50 1.528(5) . ?
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 1.408(5) . ?
C51 C56 1.403(5) . ?
C52 C53 1.392(5) . ?
C52 C57 1.524(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.376(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.382(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.396(5) . ?
C56 C60 1.517(5) . ?
C57 H57 1.0000 . ?
C57 C58 1.536(5) . ?
C57 C59 1.524(6) . ?
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 1.529(5) . ?
C60 C62 1.531(5) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63 0.9500 . ?
C63 C64 1.362(10) . ?
C63 C68 1.359(10) . ?
C64 H64 0.9500 . ?
C64 C65 1.401(10) . ?
C65 H65 0.9500 . ?
C65 C66 1.356(11) . ?
C66 H66 0.9500 . ?
C66 C67 1.347(11) . ?
C67 H67 0.9500 . ?
C67 C68 1.309(11) . ?
C68 H68 0.9500 . ?

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 41.57(15) . . ?
C1 Fe1 C3 69.45(15) . . ?
C1 Fe1 C4 69.37(14) . . ?
C1 Fe1 C5 41.47(14) . . ?
C1 Fe1 C6 100.53(13) . . ?
C1 Fe1 C7 118.43(14) . . ?
C1 Fe1 C8 157.35(15) . . ?
C1 Fe1 C9 156.05(15) . . ?
C1 Fe1 C10 117.41(15) . . ?
C2 Fe1 C3 40.66(15) . . ?
C2 Fe1 C4 68.39(17) . . ?
C2 Fe1 C7 105.07(15) . . ?
C2 Fe1 C8 124.18(16) . . ?
C2 Fe1 C9 162.32(15) . . ?
C4 Fe1 C3 40.36(17) . . ?
C4 Fe1 C7 160.91(16) . . ?
C4 Fe1 C8 126.98(15) . . ?
C4 Fe1 C9 111.58(16) . . ?
C5 Fe1 C2 69.51(16) . . ?
C5 Fe1 C3 69.28(16) . . ?
C5 Fe1 C4 41.39(15) . . ?
C5 Fe1 C7 155.09(14) . . ?
C5 Fe1 C8 161.16(15) . . ?
C5 Fe1 C9 123.00(16) . . ?
C5 Fe1 C10 104.43(16) . . ?
C6 Fe1 C2 117.77(14) . . ?
C6 Fe1 C3 156.02(16) . . ?
C6 Fe1 C4 157.78(16) . . ?
C6 Fe1 C5 118.24(14) . . ?
C6 Fe1 C7 41.29(14) . . ?
C6 Fe1 C8 69.21(13) . . ?
C6 Fe1 C9 69.43(14) . . ?
C6 Fe1 C10 41.55(13) . . ?
C7 Fe1 C3 123.23(17) . . ?
C7 Fe1 C9 68.96(14) . . ?
C8 Fe1 C3 111.51(16) . . ?
C8 Fe1 C7 40.89(13) . . ?
C8 Fe1 C9 40.70(15) . . ?
C9 Fe1 C3 127.78(15) . . ?
C10 Fe1 C2 154.23(14) . . ?
C10 Fe1 C3 162.38(16) . . ?
C10 Fe1 C4 124.37(17) . . ?
C10 Fe1 C7 69.42(15) . . ?
C10 Fe1 C8 68.92(15) . . ?
C10 Fe1 C9 41.00(14) . . ?
N1 C1 Fe1 124.0(2) . . ?
C2 C1 Fe1 70.0(2) . . ?
C2 C1 N1 125.2(3) . . ?
C5 C1 Fe1 69.8(2) . . ?
C5 C1 N1 127.1(3) . . ?
C5 C1 C2 107.7(3) . . ?
N1 Si1 N4 109.27(13) . . ?
C1 N1 Si1 131.3(2) . . ?
C1 N1 B1 116.9(3) . . ?
B1 N1 Si1 111.4(2) . . ?
N2 B1 N1 127.7(3) . . ?
N2 B1 N3 104.9(3) . . ?
N3 B1 N1 127.3(3) . . ?
N5 B2 N4 126.7(3) . . ?
N6 B2 N4 128.3(3) . . ?
N6 B2 N5 104.8(3) . . ?
Fe1 C2 H2 127.1 . . ?
C1 C2 Fe1 68.4(2) . . ?
C1 C2 H2 125.9 . . ?
C3 C2 Fe1 70.2(2) . . ?
C3 C2 C1 108.3(4) . . ?
C3 C2 H2 125.9 . . ?
B1 N2 C13 131.1(3) . . ?
C11 N2 B1 108.2(3) . . ?
C11 N2 C13 120.0(3) . . ?
Fe1 C3 H3 127.0 . . ?
C2 C3 Fe1 69.2(2) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 Fe1 69.5(2) . . ?
C4 C3 C2 108.1(3) . . ?
C4 C3 H3 126.0 . . ?
B1 N3 C25 132.6(3) . . ?
C12 N3 B1 107.8(3) . . ?
C12 N3 C25 118.8(3) . . ?
B2 N4 Si1 112.0(2) . . ?
C6 N4 Si1 129.6(2) . . ?
C6 N4 B2 117.9(3) . . ?
Fe1 C4 H4 127.0 . . ?
C3 C4 Fe1 70.1(2) . . ?
C3 C4 H4 125.6 . . ?
C3 C4 C5 108.9(3) . . ?
C5 C4 Fe1 68.8(2) . . ?
C5 C4 H4 125.6 . . ?
Fe1 C5 H5 126.6 . . ?
C1 C5 Fe1 68.74(19) . . ?
C1 C5 C4 107.1(3) . . ?
C1 C5 H5 126.5 . . ?
C4 C5 Fe1 69.8(2) . . ?
C4 C5 H5 126.5 . . ?
C37 N5 B2 108.1(3) . . ?
C37 N5 C39 118.4(3) . . ?
C39 N5 B2 132.3(3) . . ?
B2 N6 C51 131.6(3) . . ?
C38 N6 B2 108.3(3) . . ?
C38 N6 C51 120.0(3) . . ?
N4 C6 Fe1 125.2(2) . . ?
C7 C6 Fe1 70.34(19) . . ?
C7 C6 N4 126.7(3) . . ?
C7 C6 C10 107.9(3) . . ?
C10 C6 Fe1 69.63(19) . . ?
C10 C6 N4 125.4(3) . . ?
Fe1 C7 H7 127.4 . . ?
C6 C7 Fe1 68.38(19) . . ?
C6 C7 H7 126.3 . . ?
C8 C7 Fe1 69.5(2) . . ?
C8 C7 C6 107.5(3) . . ?
C8 C7 H7 126.3 . . ?
Fe1 C8 H8 126.6 . . ?
C7 C8 Fe1 69.6(2) . . ?
C7 C8 H8 125.6 . . ?
C9 C8 Fe1 69.7(2) . . ?
C9 C8 C7 108.7(3) . . ?
C9 C8 H8 125.6 . . ?
Fe1 C9 H9 127.1 . . ?
C8 C9 Fe1 69.6(2) . . ?
C8 C9 H9 126.0 . . ?
C8 C9 C10 108.0(3) . . ?
C10 C9 Fe1 68.9(2) . . ?
C10 C9 H9 126.0 . . ?
Fe1 C10 H10 126.6 . . ?
C6 C10 Fe1 68.82(19) . . ?
C6 C10 H10 126.1 . . ?
C9 C10 Fe1 70.1(2) . . ?
C9 C10 C6 107.9(3) . . ?
C9 C10 H10 126.1 . . ?
N2 C11 H11 125.3 . . ?
C12 C11 N2 109.4(3) . . ?
C12 C11 H11 125.3 . . ?
N3 C12 H12 125.1 . . ?
C11 C12 N3 109.7(3) . . ?
C11 C12 H12 125.1 . . ?
C14 C13 N2 118.1(3) . . ?
C18 C13 N2 119.9(3) . . ?
C18 C13 C14 122.0(3) . . ?
C13 C14 C19 121.1(3) . . ?
C15 C14 C13 118.2(3) . . ?
C15 C14 C19 120.7(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.2(4) . . ?
C18 C17 H17 119.4 . . ?
C13 C18 C22 123.1(3) . . ?
C17 C18 C13 117.3(3) . . ?
C17 C18 C22 119.5(3) . . ?
C14 C19 H19 107.8 . . ?
C14 C19 C20 112.6(3) . . ?
C20 C19 H19 107.8 . . ?
C21 C19 C14 111.3(3) . . ?
C21 C19 H19 107.8 . . ?
C21 C19 C20 109.4(3) . . ?
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 108.2 . . ?
C18 C22 C23 110.4(3) . . ?
C18 C22 C24 112.1(3) . . ?
C23 C22 H22 108.2 . . ?
C23 C22 C24 109.6(3) . . ?
C24 C22 H22 108.2 . . ?
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 119.7(3) . . ?
C26 C25 C30 121.4(3) . . ?
C30 C25 N3 118.9(3) . . ?
C25 C26 C27 118.3(3) . . ?
C25 C26 C31 123.0(3) . . ?
C27 C26 C31 118.7(3) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.8(4) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.1(3) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.2 . . ?
C28 C29 C30 121.6(4) . . ?
C30 C29 H29 119.2 . . ?
C25 C30 C34 121.9(3) . . ?
C29 C30 C25 117.9(3) . . ?
C29 C30 C34 120.2(3) . . ?
C26 C31 H31 108.0 . . ?
C26 C31 C32 111.3(3) . . ?
C26 C31 C33 111.6(3) . . ?
C32 C31 H31 108.0 . . ?
C33 C31 H31 108.0 . . ?
C33 C31 C32 110.0(3) . . ?
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 107.3 . . ?
C30 C34 C35 113.6(3) . . ?
C30 C34 C36 111.2(3) . . ?
C35 C34 H34 107.3 . . ?
C35 C34 C36 109.9(3) . . ?
C36 C34 H34 107.3 . . ?
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 125.3 . . ?
C38 C37 N5 109.3(3) . . ?
C38 C37 H37 125.3 . . ?
N6 C38 H38 125.3 . . ?
C37 C38 N6 109.5(3) . . ?
C37 C38 H38 125.3 . . ?
C40 C39 N5 118.5(3) . . ?
C44 C39 N5 119.8(3) . . ?
C44 C39 C40 121.6(3) . . ?
C39 C40 C45 122.0(3) . . ?
C41 C40 C39 117.5(3) . . ?
C41 C40 C45 120.5(3) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 C40 121.4(3) . . ?
C42 C41 H41 119.3 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.1(3) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 119.4 . . ?
C42 C43 C44 121.3(3) . . ?
C44 C43 H43 119.4 . . ?
C39 C44 C48 123.0(3) . . ?
C43 C44 C39 118.0(3) . . ?
C43 C44 C48 118.9(3) . . ?
C40 C45 H45 107.3 . . ?
C40 C45 C46 110.8(3) . . ?
C46 C45 H45 107.3 . . ?
C47 C45 C40 113.6(3) . . ?
C47 C45 H45 107.3 . . ?
C47 C45 C46 110.4(4) . . ?
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 108.3 . . ?
C44 C48 C49 110.5(3) . . ?
C44 C48 C50 111.1(3) . . ?
C49 C48 H48 108.3 . . ?
C49 C48 C50 110.1(3) . . ?
C50 C48 H48 108.3 . . ?
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 118.7(3) . . ?
C56 C51 N6 119.2(3) . . ?
C56 C51 C52 122.1(3) . . ?
C51 C52 C57 122.0(3) . . ?
C53 C52 C51 117.6(4) . . ?
C53 C52 C57 120.3(3) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 C52 121.3(4) . . ?
C54 C53 H53 119.4 . . ?
C53 C54 H54 119.8 . . ?
C53 C54 C55 120.3(4) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 119.4 . . ?
C54 C55 C56 121.1(4) . . ?
C56 C55 H55 119.4 . . ?
C51 C56 C60 122.8(3) . . ?
C55 C56 C51 117.5(3) . . ?
C55 C56 C60 119.7(3) . . ?
C52 C57 H57 108.2 . . ?
C52 C57 C58 112.7(4) . . ?
C58 C57 H57 108.2 . . ?
C59 C57 C52 111.3(3) . . ?
C59 C57 H57 108.2 . . ?
C59 C57 C58 108.0(3) . . ?
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 107.4 . . ?
C56 C60 C61 112.2(3) . . ?
C56 C60 C62 111.8(3) . . ?
C61 C60 H60 107.4 . . ?
C61 C60 C62 110.3(3) . . ?
C62 C60 H60 107.4 . . ?
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 . . ?
C64 C63 H63 124.2 . . ?
C68 C63 H63 124.2 . . ?
C68 C63 C64 111.7(8) . . ?
C63 C64 H64 118.1 . . ?
C63 C64 C65 123.8(8) . . ?
C65 C64 H64 118.1 . . ?
C64 C65 H65 122.0 . . ?
C66 C65 C64 116.0(9) . . ?
C66 C65 H65 122.0 . . ?
C65 C66 H66 119.3 . . ?
C67 C66 C65 121.3(9) . . ?
C67 C66 H66 119.3 . . ?
C66 C67 H67 121.9 . . ?
C68 C67 C66 116.1(8) . . ?
C68 C67 H67 121.9 . . ?
C63 C68 H68 117.4 . . ?
C67 C68 C63 125.1(8) . . ?
C67 C68 H68 117.4 . . ?

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 N1 Si1 -0.8(5) . . . . ?
Fe1 C1 N1 B1 -173.1(3) . . . . ?
Fe1 C1 C2 C3 59.0(3) . . . . ?
Fe1 C1 C5 C4 -59.5(2) . . . . ?
Fe1 C2 C3 C4 58.8(3) . . . . ?
Fe1 C3 C4 C5 58.1(3) . . . . ?
Fe1 C4 C5 C1 58.8(2) . . . . ?
Fe1 C6 C7 C8 -58.7(2) . . . . ?
Fe1 C6 C10 C9 59.4(2) . . . . ?
Fe1 C7 C8 C9 -59.0(2) . . . . ?
Fe1 C8 C9 C10 -58.3(2) . . . . ?
Fe1 C9 C10 C6 -58.6(2) . . . . ?
C1 N1 B1 N2 66.3(5) . . . . ?
C1 N1 B1 N3 -118.9(4) . . . . ?
C1 C2 C3 Fe1 -57.9(2) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
Si1 N1 B1 N2 -107.5(4) . . . . ?
Si1 N1 B1 N3 67.3(4) . . . . ?
Si1 N4 C6 Fe1 -1.0(5) . . . . ?
Si1 N4 C6 C7 89.7(4) . . . . ?
Si1 N4 C6 C10 -89.8(4) . . . . ?
N1 C1 C2 Fe1 118.2(3) . . . . ?
N1 C1 C2 C3 177.2(3) . . . . ?
N1 C1 C5 Fe1 -118.0(3) . . . . ?
N1 C1 C5 C4 -177.5(3) . . . . ?
N1 Si1 N4 B2 172.9(2) . . . . ?
N1 Si1 N4 C6 0.9(3) . . . . ?
N1 B1 N2 C11 174.3(3) . . . . ?
N1 B1 N2 C13 -15.7(6) . . . . ?
N1 B1 N3 C12 -173.9(3) . . . . ?
N1 B1 N3 C25 17.1(6) . . . . ?
B1 N2 C11 C12 0.5(4) . . . . ?
B1 N2 C13 C14 -93.1(4) . . . . ?
B1 N2 C13 C18 87.8(5) . . . . ?
B1 N3 C12 C11 -1.7(4) . . . . ?
B1 N3 C25 C26 -112.1(4) . . . . ?
B1 N3 C25 C30 71.1(5) . . . . ?
B2 N4 C6 Fe1 -172.5(3) . . . . ?
B2 N4 C6 C7 -81.8(4) . . . . ?
B2 N4 C6 C10 98.7(4) . . . . ?
B2 N5 C37 C38 -1.0(4) . . . . ?
B2 N5 C39 C40 68.2(5) . . . . ?
B2 N5 C39 C44 -115.5(4) . . . . ?
B2 N6 C38 C37 1.5(4) . . . . ?
B2 N6 C51 C52 -102.6(4) . . . . ?
B2 N6 C51 C56 77.6(5) . . . . ?
C2 C1 N1 Si1 -89.2(4) . . . . ?
C2 C1 N1 B1 98.5(4) . . . . ?
C2 C1 C5 Fe1 60.0(2) . . . . ?
C2 C1 C5 C4 0.5(4) . . . . ?
C2 C3 C4 Fe1 -58.6(3) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
N2 B1 N3 C12 1.9(4) . . . . ?
N2 B1 N3 C25 -167.1(3) . . . . ?
N2 C11 C12 N3 0.7(4) . . . . ?
N2 C13 C14 C15 -176.2(3) . . . . ?
N2 C13 C14 C19 3.4(5) . . . . ?
N2 C13 C18 C17 177.5(3) . . . . ?
N2 C13 C18 C22 -5.8(5) . . . . ?
C3 C4 C5 Fe1 -58.9(3) . . . . ?
C3 C4 C5 C1 0.0(4) . . . . ?
N3 B1 N2 C11 -1.5(4) . . . . ?
N3 B1 N2 C13 168.5(3) . . . . ?
N3 C25 C26 C27 -174.6(3) . . . . ?
N3 C25 C26 C31 4.4(5) . . . . ?
N3 C25 C30 C29 174.9(3) . . . . ?
N3 C25 C30 C34 -2.9(5) . . . . ?
N4 Si1 N1 C1 0.0(4) . . . . ?
N4 Si1 N1 B1 172.7(2) . . . . ?
N4 B2 N5 C37 -172.6(3) . . . . ?
N4 B2 N5 C39 20.6(6) . . . . ?
N4 B2 N6 C38 172.3(3) . . . . ?
N4 B2 N6 C51 -11.1(6) . . . . ?
N4 C6 C7 Fe1 -119.9(3) . . . . ?
N4 C6 C7 C8 -178.5(3) . . . . ?
N4 C6 C10 Fe1 119.4(3) . . . . ?
N4 C6 C10 C9 178.9(3) . . . . ?
C5 C1 N1 Si1 88.5(4) . . . . ?
C5 C1 N1 B1 -83.8(4) . . . . ?
C5 C1 C2 Fe1 -59.9(2) . . . . ?
C5 C1 C2 C3 -0.8(4) . . . . ?
N5 B2 N4 Si1 61.0(4) . . . . ?
N5 B2 N4 C6 -126.0(4) . . . . ?
N5 B2 N6 C38 -2.0(4) . . . . ?
N5 B2 N6 C51 174.6(3) . . . . ?
N5 C37 C38 N6 -0.3(4) . . . . ?
N5 C39 C40 C41 175.0(3) . . . . ?
N5 C39 C40 C45 -2.7(5) . . . . ?
N5 C39 C44 C43 -172.5(3) . . . . ?
N5 C39 C44 C48 5.2(5) . . . . ?
N6 B2 N4 Si1 -112.1(4) . . . . ?
N6 B2 N4 C6 60.9(5) . . . . ?
N6 B2 N5 C37 1.9(4) . . . . ?
N6 B2 N5 C39 -165.0(3) . . . . ?
N6 C51 C52 C53 -179.7(3) . . . . ?
N6 C51 C52 C57 3.9(5) . . . . ?
N6 C51 C56 C55 179.1(3) . . . . ?
N6 C51 C56 C60 -1.6(5) . . . . ?
C6 C7 C8 Fe1 58.0(2) . . . . ?
C6 C7 C8 C9 -1.0(4) . . . . ?
C7 C6 C10 Fe1 -60.2(2) . . . . ?
C7 C6 C10 C9 -0.7(4) . . . . ?
C7 C8 C9 Fe1 58.9(2) . . . . ?
C7 C8 C9 C10 0.6(4) . . . . ?
C8 C9 C10 Fe1 58.7(2) . . . . ?
C8 C9 C10 C6 0.1(4) . . . . ?
C10 C6 C7 Fe1 59.7(2) . . . . ?
C10 C6 C7 C8 1.1(4) . . . . ?
C11 N2 C13 C14 75.9(4) . . . . ?
C11 N2 C13 C18 -103.1(4) . . . . ?
C12 N3 C25 C26 79.8(4) . . . . ?
C12 N3 C25 C30 -97.0(4) . . . . ?
C13 N2 C11 C12 -170.8(3) . . . . ?
C13 C14 C15 C16 -1.4(5) . . . . ?
C13 C14 C19 C20 133.5(4) . . . . ?
C13 C14 C19 C21 -103.3(4) . . . . ?
C13 C18 C22 C23 -107.7(4) . . . . ?
C13 C18 C22 C24 129.8(4) . . . . ?
C14 C13 C18 C17 -1.6(5) . . . . ?
C14 C13 C18 C22 175.2(3) . . . . ?
C14 C15 C16 C17 -1.1(6) . . . . ?
C15 C14 C19 C20 -46.8(5) . . . . ?
C15 C14 C19 C21 76.4(5) . . . . ?
C15 C16 C17 C18 2.4(6) . . . . ?
C16 C17 C18 C13 -1.1(5) . . . . ?
C16 C17 C18 C22 -177.9(3) . . . . ?
C17 C18 C22 C23 68.9(4) . . . . ?
C17 C18 C22 C24 -53.6(5) . . . . ?
C18 C13 C14 C15 2.8(5) . . . . ?
C18 C13 C14 C19 -177.5(3) . . . . ?
C19 C14 C15 C16 178.9(3) . . . . ?
C25 N3 C12 C11 169.1(3) . . . . ?
C25 C26 C27 C28 -1.3(5) . . . . ?
C25 C26 C31 C32 127.8(3) . . . . ?
C25 C26 C31 C33 -109.0(4) . . . . ?
C25 C30 C34 C35 -152.0(3) . . . . ?
C25 C30 C34 C36 83.5(4) . . . . ?
C26 C25 C30 C29 -1.9(5) . . . . ?
C26 C25 C30 C34 -179.7(3) . . . . ?
C26 C27 C28 C29 0.3(5) . . . . ?
C27 C26 C31 C32 -53.3(4) . . . . ?
C27 C26 C31 C33 69.9(4) . . . . ?
C27 C28 C29 C30 0.0(6) . . . . ?
C28 C29 C30 C25 0.8(5) . . . . ?
C28 C29 C30 C34 178.6(3) . . . . ?
C29 C30 C34 C35 30.3(5) . . . . ?
C29 C30 C34 C36 -94.2(4) . . . . ?
C30 C25 C26 C27 2.1(5) . . . . ?
C30 C25 C26 C31 -178.9(3) . . . . ?
C31 C26 C27 C28 179.7(3) . . . . ?
C37 N5 C39 C40 -97.6(4) . . . . ?
C37 N5 C39 C44 78.7(4) . . . . ?
C38 N6 C51 C52 73.7(4) . . . . ?
C38 N6 C51 C56 -106.1(4) . . . . ?
C39 N5 C37 C38 167.9(3) . . . . ?
C39 C40 C41 C42 -1.7(5) . . . . ?
C39 C40 C45 C46 82.7(4) . . . . ?
C39 C40 C45 C47 -152.4(3) . . . . ?
C39 C44 C48 C49 -108.0(4) . . . . ?
C39 C44 C48 C50 129.5(4) . . . . ?
C40 C39 C44 C43 3.7(5) . . . . ?
C40 C39 C44 C48 -178.6(3) . . . . ?
C40 C41 C42 C43 2.1(5) . . . . ?
C41 C40 C45 C46 -94.9(4) . . . . ?
C41 C40 C45 C47 30.0(5) . . . . ?
C41 C42 C43 C44 0.5(5) . . . . ?
C42 C43 C44 C39 -3.3(5) . . . . ?
C42 C43 C44 C48 178.8(3) . . . . ?
C43 C44 C48 C49 69.8(4) . . . . ?
C43 C44 C48 C50 -52.8(4) . . . . ?
C44 C39 C40 C41 -1.2(5) . . . . ?
C44 C39 C40 C45 -178.9(3) . . . . ?
C45 C40 C41 C42 176.0(3) . . . . ?
C51 N6 C38 C37 -175.6(3) . . . . ?
C51 C52 C53 C54 0.6(6) . . . . ?
C51 C52 C57 C58 -139.7(4) . . . . ?
C51 C52 C57 C59 98.7(4) . . . . ?
C51 C56 C60 C61 113.4(4) . . . . ?
C51 C56 C60 C62 -122.1(4) . . . . ?
C52 C51 C56 C55 -0.7(5) . . . . ?
C52 C51 C56 C60 178.5(3) . . . . ?
C52 C53 C54 C55 -0.7(6) . . . . ?
C53 C52 C57 C58 44.0(5) . . . . ?
C53 C52 C57 C59 -77.6(5) . . . . ?
C53 C54 C55 C56 0.0(6) . . . . ?
C54 C55 C56 C51 0.7(5) . . . . ?
C54 C55 C56 C60 -178.6(3) . . . . ?
C55 C56 C60 C61 -67.3(4) . . . . ?
C55 C56 C60 C62 57.2(4) . . . . ?
C56 C51 C52 C53 0.1(5) . . . . ?
C56 C51 C52 C57 -176.3(3) . . . . ?
C57 C52 C53 C54 177.1(4) . . . . ?
C63 C64 C65 C66 -1.2(13) . . . . ?
C64 C63 C68 C67 -26.1(14) . . . . ?
C64 C65 C66 C67 4.6(15) . . . . ?
C65 C66 C67 C68 -17.9(17) . . . . ?
C66 C67 C68 C63 30.5(17) . . . . ?
C68 C63 C64 C65 10.5(12) . . . . ?

_smtbx_masks_special_details     ?
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 0.000 0.000 0.500 371.9 80.5 ?
2 0.000 0.500 0.000 371.9 80.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sv1457
_database_code_depnum_ccdc_archive 'CCDC 2289081'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2023-08-16 deposited with the CCDC.	2023-09-26 downloaded from the CCDC.
;
_audit_creation_date             2023-08-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.5366(7)
_cell_length_b                   16.4231(9)
_cell_length_c                   19.0854(10)
_cell_angle_alpha                94.408(4)
_cell_angle_beta                 108.594(4)
_cell_angle_gamma                96.918(4)
_cell_volume                     3962.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21742
_cell_measurement_temperature    100
_cell_measurement_theta_max      70.91
_cell_measurement_theta_min      2.73
_shelx_estimated_absorpt_T_max   0.852
_shelx_estimated_absorpt_T_min   0.831
_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_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1462
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

_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.088
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   Cu-Genix
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10315
_reflns_number_total             14695
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0549
_refine_ls_restrained_S_all      1.031
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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 . . . ?

_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'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_i3328
_database_code_depnum_ccdc_archive 'CCDC 2289086'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2023-08-16 deposited with the CCDC.	2023-09-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_i3328               
;
PROBLEM: D-H Bond Without Acceptor  O1A      --H1AA     .     Please Check
RESPONSE: This is the key feature of the present structure, the OH group is blocked by steric hinderence
;
# Added during the CSD deposition process: Wednesday 16 August 2023 01:22 PM
# end Validation Reply Form

_audit_creation_date             2023-08-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H82 B2 Fe N6 O Si'
_chemical_formula_sum            'C62 H82 B2 Fe N6 O Si'
_chemical_formula_weight         1032.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.2033(8)
_cell_length_b                   23.7917(17)
_cell_length_c                   19.6371(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.103(5)
_cell_angle_gamma                90
_cell_volume                     5697.5(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22476
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      1.35
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.870
_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_T_max  0.9836
_exptl_absorpt_correction_T_min  0.8677
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2216
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 2 -7 0.0650
-1 -3 10 0.0950
-3 -2 5 0.1280
6 -1 4 0.2210
-2 3 -9 0.2060
0 -4 -1 0.0100
0 5 1 0.0400

_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25310
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.385
_diffrn_reflns_theta_min         1.345
_diffrn_ambient_temperature      100
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
 140 frames, detector distance = 125 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2, 0.6 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Genix Mo HF'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7801
_reflns_number_total             11500
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_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)'
_refine_diff_density_max         1.281
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         11500
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0850
_refine_ls_restrained_S_all      1.020
_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)+(0.1744P)²+1.0753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2210
_refine_ls_wR_factor_ref         0.2538
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All Si(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Fixed Sof: Si1(0.5) H1(0.5) Si1A(0.5) H1A(0.5) O1(0.5) H1B(0.5) O1A(0.5)
 H1AA(0.5)
3.a Ternary CH refined with riding coordinates:
 Si1(H1), Si1A(H1A), C19(H19), C22(H22), C31(H31), C34(H34), C45(H45),
 C48(H48), C57(H57), C60(H60)
3.b 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)
3.c Tetrahedral OH refined with riding coordinates:
 O1(H1B)
3.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)
3.e Idealised tetrahedral OH refined as rotating group:
 O1A(H1AA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
N1 N 0.7530(2) 0.42255(13) 0.29572(14) 0.0278(6) Uani 1 1 d . . . . .
B1 B 0.7255(3) 0.36750(18) 0.2668(2) 0.0278(8) Uani 1 1 d . . . . .
Fe1 Fe 0.77509(4) 0.48396(2) 0.43043(2) 0.02975(18) Uani 1 1 d . . . . .
C1 C 0.7943(3) 0.42021(15) 0.36544(18) 0.0305(8) Uani 1 1 d . . . . .
Si1 Si 0.7774(3) 0.48218(18) 0.2484(2) 0.0353(8) Uani 0.5 1 d . . P A 1
H1 H 0.8558 0.4802 0.2353 0.042 Uiso 0.5 1 calc R U P A 1
Si1A Si 0.7306(3) 0.48323(18) 0.2484(2) 0.0348(8) Uani 0.5 1 d . . P A 2
H1A H 0.6509 0.4850 0.2350 0.042 Uiso 0.5 1 calc R U P A 2
B2 B 0.7877(3) 0.59797(18) 0.26538(19) 0.0261(8) Uani 1 1 d . . . . .
C2 C 0.8991(3) 0.43849(16) 0.3911(2) 0.0345(8) Uani 1 1 d . . . . .
H2 H 0.9572 0.4521 0.3648 0.041 Uiso 1 1 calc R U . . .
N2 N 0.7637(2) 0.54346(13) 0.29476(14) 0.0267(6) Uani 1 1 d . . . . .
C3 C 0.9007(3) 0.43258(17) 0.4631(2) 0.0401(9) Uani 1 1 d . . . . .
H3 H 0.9600 0.4422 0.4935 0.048 Uiso 1 1 calc R U . . .
N3 N 0.7908(2) 0.31757(12) 0.27534(15) 0.0277(6) Uani 1 1 d . . . . .
C4 C 0.7990(4) 0.40987(18) 0.48170(19) 0.0408(9) Uani 1 1 d . . . . .
H4 H 0.7784 0.4014 0.5268 0.049 Uiso 1 1 calc R U . . .
N4 N 0.6313(2) 0.35013(13) 0.22479(14) 0.0268(6) Uani 1 1 d . . . . .
C5 C 0.7326(3) 0.40188(16) 0.42126(18) 0.0334(8) Uani 1 1 d . . . . .
H5 H 0.6603 0.3870 0.4187 0.040 Uiso 1 1 calc R U . . .
N5 N 0.7253(2) 0.64853(13) 0.27618(14) 0.0265(6) Uani 1 1 d . . . . .
N6 N 0.8756(2) 0.61558(13) 0.22353(14) 0.0276(6) Uani 1 1 d . . . . .
C6 C 0.7379(3) 0.54661(15) 0.36468(17) 0.0273(7) Uani 1 1 d . . . . .
C7 C 0.8120(3) 0.56659(16) 0.41814(18) 0.0316(8) Uani 1 1 d . . . . .
H7 H 0.8827 0.5822 0.4123 0.038 Uiso 1 1 calc R U . . .
O1 O 0.7044(9) 0.4819(3) 0.1787(3) 0.069(2) Uani 0.5 1 d . . P A 1
H1B H 0.6917 0.4486 0.1667 0.104 Uiso 0.5 1 calc R U P A 1
O1A O 0.7992(9) 0.4842(3) 0.1796(4) 0.066(2) Uani 0.5 1 d . . P A 2
H1AA H 0.8135 0.4511 0.1680 0.099 Uiso 0.5 1 calc R U P A 2
C8 C 0.7608(3) 0.55886(17) 0.48086(19) 0.0382(9) Uani 1 1 d . . . . .
H8 H 0.7914 0.5681 0.5246 0.046 Uiso 1 1 calc R U . . .
C9 C 0.6551(3) 0.53479(18) 0.4672(2) 0.0400(9) Uani 1 1 d . . . . .
H9 H 0.6034 0.5251 0.5003 0.048 Uiso 1 1 calc R U . . .
C10 C 0.6405(3) 0.52789(16) 0.39559(19) 0.0322(8) Uani 1 1 d . . . . .
H10 H 0.5770 0.5134 0.3724 0.039 Uiso 1 1 calc R U . . .
C11 C 0.7364(3) 0.27349(16) 0.23986(19) 0.0325(8) Uani 1 1 d . . . . .
H11 H 0.7620 0.2359 0.2370 0.039 Uiso 1 1 calc R U . . .
C12 C 0.6432(3) 0.29306(16) 0.21082(18) 0.0306(8) Uani 1 1 d . . . . .
H12 H 0.5923 0.2712 0.1844 0.037 Uiso 1 1 calc R U . . .
C13 C 0.9019(3) 0.31356(15) 0.30228(18) 0.0295(8) Uani 1 1 d . . . . .
C14 C 0.9225(3) 0.29052(16) 0.36650(19) 0.0335(8) Uani 1 1 d . . . . .
C15 C 1.0306(3) 0.29237(18) 0.3931(2) 0.0378(9) Uani 1 1 d . . . . .
H15 H 1.0469 0.2779 0.4374 0.045 Uiso 1 1 calc R U . . .
C16 C 1.1143(3) 0.31491(18) 0.3558(2) 0.0407(9) Uani 1 1 d . . . . .
H16 H 1.1869 0.3162 0.3749 0.049 Uiso 1 1 calc R U . . .
C17 C 1.0928(3) 0.33535(17) 0.2914(2) 0.0381(9) Uani 1 1 d . . . . .
H17 H 1.1512 0.3496 0.2658 0.046 Uiso 1 1 calc R U . . .
C18 C 0.9856(3) 0.33549(16) 0.2628(2) 0.0325(8) Uani 1 1 d . . . . .
C19 C 0.8336(3) 0.26292(17) 0.40607(19) 0.0363(9) Uani 1 1 d . . . . .
H19 H 0.7623 0.2814 0.3930 0.044 Uiso 1 1 calc R U . . .
C20 C 0.8523(4) 0.2686(2) 0.4834(2) 0.0491(11) Uani 1 1 d . . . . .
H20A H 0.9144 0.2450 0.4985 0.074 Uiso 1 1 calc R U . . .
H20B H 0.7863 0.2565 0.5063 0.074 Uiso 1 1 calc R U . . .
H20C H 0.8682 0.3079 0.4949 0.074 Uiso 1 1 calc R U . . .
C21 C 0.8251(3) 0.20070(18) 0.3875(2) 0.0436(10) Uani 1 1 d . . . . .
H21A H 0.8145 0.1968 0.3381 0.065 Uiso 1 1 calc R U . . .
H21B H 0.7626 0.1840 0.4101 0.065 Uiso 1 1 calc R U . . .
H21C H 0.8926 0.1814 0.4026 0.065 Uiso 1 1 calc R U . . .
C22 C 0.9620(3) 0.35573(17) 0.19096(19) 0.0358(9) Uani 1 1 d . . . . .
H22 H 0.8859 0.3713 0.1886 0.043 Uiso 1 1 calc R U . . .
C23 C 0.9664(4) 0.3071(2) 0.1412(2) 0.0551(12) Uani 1 1 d . . . . .
H23A H 0.9402 0.3197 0.0959 0.083 Uiso 1 1 calc R U . . .
H23B H 0.9196 0.2765 0.1566 0.083 Uiso 1 1 calc R U . . .
H23C H 1.0421 0.2937 0.1388 0.083 Uiso 1 1 calc R U . . .
C24 C 1.0402(4) 0.4019(2) 0.1683(2) 0.0523(11) Uani 1 1 d . . . . .
H24A H 1.1145 0.3865 0.1661 0.078 Uiso 1 1 calc R U . . .
H24B H 1.0400 0.4329 0.2012 0.078 Uiso 1 1 calc R U . . .
H24C H 1.0160 0.4157 0.1233 0.078 Uiso 1 1 calc R U . . .
C25 C 0.5350(3) 0.37861(16) 0.19803(18) 0.0303(8) Uani 1 1 d . . . . .
C26 C 0.5243(3) 0.38932(18) 0.1287(2) 0.0370(9) Uani 1 1 d . . . . .
C27 C 0.4267(3) 0.41257(19) 0.1024(2) 0.0436(10) Uani 1 1 d . . . . .
H27 H 0.4179 0.4193 0.0548 0.052 Uiso 1 1 calc R U . . .
C28 C 0.3426(3) 0.42589(18) 0.1448(2) 0.0457(10) Uani 1 1 d . . . . .
H28 H 0.2766 0.4418 0.1263 0.055 Uiso 1 1 calc R U . . .
C29 C 0.3543(3) 0.41620(17) 0.2134(2) 0.0418(10) Uani 1 1 d . . . . .
H29 H 0.2961 0.4257 0.2422 0.050 Uiso 1 1 calc R U . . .
C30 C 0.4513(3) 0.39226(17) 0.2423(2) 0.0351(8) Uani 1 1 d . . . . .
C31 C 0.6147(3) 0.3757(2) 0.0795(2) 0.0456(11) Uani 1 1 d . . . . .
H31 H 0.6833 0.3677 0.1072 0.055 Uiso 1 1 calc R U . . .
C32 C 0.6375(4) 0.4246(3) 0.0326(3) 0.0657(15) Uani 1 1 d . . . . .
H32A H 0.7021 0.4162 0.0062 0.098 Uiso 1 1 calc R U . . .
H32B H 0.6512 0.4586 0.0598 0.098 Uiso 1 1 calc R U . . .
H32C H 0.5741 0.4307 0.0015 0.098 Uiso 1 1 calc R U . . .
C33 C 0.5856(4) 0.3232(2) 0.0379(2) 0.0539(12) Uani 1 1 d . . . . .
H33A H 0.5126 0.3277 0.0162 0.081 Uiso 1 1 calc R U . . .
H33B H 0.5860 0.2904 0.0681 0.081 Uiso 1 1 calc R U . . .
H33C H 0.6397 0.3179 0.0029 0.081 Uiso 1 1 calc R U . . .
C34 C 0.4643(3) 0.3800(2) 0.3173(2) 0.0423(10) Uani 1 1 d . . . . .
H34 H 0.5421 0.3885 0.3313 0.051 Uiso 1 1 calc R U . . .
C35 C 0.3915(4) 0.4164(2) 0.3612(3) 0.0601(14) Uani 1 1 d . . . . .
H35A H 0.3146 0.4055 0.3533 0.090 Uiso 1 1 calc R U . . .
H35B H 0.4007 0.4560 0.3490 0.090 Uiso 1 1 calc R U . . .
H35C H 0.4126 0.4111 0.4094 0.090 Uiso 1 1 calc R U . . .
C36 C 0.4451(4) 0.3189(2) 0.3323(2) 0.0571(13) Uani 1 1 d . . . . .
H36A H 0.4557 0.3122 0.3813 0.086 Uiso 1 1 calc R U . . .
H36B H 0.4971 0.2959 0.3075 0.086 Uiso 1 1 calc R U . . .
H36C H 0.3700 0.3086 0.3178 0.086 Uiso 1 1 calc R U . . .
C37 C 0.7757(3) 0.69319(16) 0.24273(18) 0.0306(8) Uani 1 1 d . . . . .
H37 H 0.7513 0.7311 0.2421 0.037 Uiso 1 1 calc R U . . .
C38 C 0.8643(3) 0.67353(16) 0.21165(18) 0.0308(8) Uani 1 1 d . . . . .
H38 H 0.9121 0.6956 0.1855 0.037 Uiso 1 1 calc R U . . .
C39 C 0.6197(3) 0.65336(15) 0.30572(17) 0.0264(7) Uani 1 1 d . . . . .
C40 C 0.6089(3) 0.67886(16) 0.36824(18) 0.0300(8) Uani 1 1 d . . . . .
C41 C 0.5059(3) 0.67793(17) 0.3973(2) 0.0363(9) Uani 1 1 d . . . . .
H41 H 0.4973 0.6940 0.4411 0.044 Uiso 1 1 calc R U . . .
C42 C 0.4162(3) 0.65384(18) 0.3629(2) 0.0420(10) Uani 1 1 d . . . . .
H42 H 0.3471 0.6530 0.3836 0.050 Uiso 1 1 calc R U . . .
C43 C 0.4271(3) 0.63134(18) 0.2995(2) 0.0391(9) Uani 1 1 d . . . . .
H43 H 0.3645 0.6161 0.2760 0.047 Uiso 1 1 calc R U . . .
C44 C 0.5285(3) 0.63031(16) 0.26857(19) 0.0324(8) Uani 1 1 d . . . . .
C45 C 0.7040(3) 0.70989(18) 0.40366(19) 0.0357(9) Uani 1 1 d . . . . .
H45 H 0.7737 0.6934 0.3874 0.043 Uiso 1 1 calc R U . . .
C46 C 0.7018(3) 0.77200(18) 0.3837(2) 0.0395(9) Uani 1 1 d . . . . .
H46A H 0.7029 0.7754 0.3340 0.059 Uiso 1 1 calc R U . . .
H46B H 0.7660 0.7910 0.4044 0.059 Uiso 1 1 calc R U . . .
H46C H 0.6349 0.7894 0.4000 0.059 Uiso 1 1 calc R U . . .
C47 C 0.7061(4) 0.70509(19) 0.4804(2) 0.0447(10) Uani 1 1 d . . . . .
H47A H 0.7741 0.7216 0.4995 0.067 Uiso 1 1 calc R U . . .
H47B H 0.7024 0.6654 0.4934 0.067 Uiso 1 1 calc R U . . .
H47C H 0.6431 0.7252 0.4982 0.067 Uiso 1 1 calc R U . . .
C48 C 0.5391(3) 0.60794(18) 0.19717(19) 0.0376(9) Uani 1 1 d . . . . .
H48 H 0.6129 0.5899 0.1950 0.045 Uiso 1 1 calc R U . . .
C49 C 0.4543(4) 0.5637(2) 0.1764(3) 0.0625(14) Uani 1 1 d . . . . .
H49A H 0.3818 0.5813 0.1716 0.094 Uiso 1 1 calc R U . . .
H49B H 0.4528 0.5344 0.2115 0.094 Uiso 1 1 calc R U . . .
H49C H 0.4735 0.5469 0.1329 0.094 Uiso 1 1 calc R U . . .
C50 C 0.5356(5) 0.6563(2) 0.1457(2) 0.0590(13) Uani 1 1 d . . . . .
H50A H 0.5456 0.6413 0.0998 0.088 Uiso 1 1 calc R U . . .
H50B H 0.5943 0.6831 0.1572 0.088 Uiso 1 1 calc R U . . .
H50C H 0.4645 0.6753 0.1470 0.088 Uiso 1 1 calc R U . . .
C51 C 0.9632(2) 0.58740(15) 0.19025(17) 0.0271(7) Uani 1 1 d . . . . .
C52 C 0.9561(3) 0.58137(15) 0.11987(18) 0.0279(7) Uani 1 1 d . . . . .
C53 C 1.0473(3) 0.56130(16) 0.08666(19) 0.0317(8) Uani 1 1 d . . . . .
H53 H 1.0444 0.5576 0.0385 0.038 Uiso 1 1 calc R U . . .
C54 C 1.1420(3) 0.54672(16) 0.12352(19) 0.0327(8) Uani 1 1 d . . . . .
H54 H 1.2048 0.5347 0.1003 0.039 Uiso 1 1 calc R U . . .
C55 C 1.1458(3) 0.54958(16) 0.19322(19) 0.0329(8) Uani 1 1 d . . . . .
H55 H 1.2102 0.5376 0.2178 0.039 Uiso 1 1 calc R U . . .
C56 C 1.0568(3) 0.56973(15) 0.22902(17) 0.0279(7) Uani 1 1 d . . . . .
C57 C 0.8507(3) 0.59465(17) 0.07851(18) 0.0327(8) Uani 1 1 d . . . . .
H57 H 0.7903 0.5998 0.1110 0.039 Uiso 1 1 calc R U . . .
C58 C 0.8602(4) 0.6483(2) 0.0370(2) 0.0460(10) Uani 1 1 d . . . . .
H58A H 0.8745 0.6801 0.0677 0.069 Uiso 1 1 calc R U . . .
H58B H 0.7915 0.6547 0.0107 0.069 Uiso 1 1 calc R U . . .
H58C H 0.9205 0.6445 0.0057 0.069 Uiso 1 1 calc R U . . .
C59 C 0.8203(3) 0.5455(2) 0.0313(2) 0.0438(10) Uani 1 1 d . . . . .
H59A H 0.8719 0.5438 -0.0057 0.066 Uiso 1 1 calc R U . . .
H59B H 0.7458 0.5509 0.0122 0.066 Uiso 1 1 calc R U . . .
H59C H 0.8238 0.5103 0.0573 0.066 Uiso 1 1 calc R U . . .
C60 C 1.0608(3) 0.57297(16) 0.30578(18) 0.0309(8) Uani 1 1 d . . . . .
H60 H 0.9862 0.5627 0.3211 0.037 Uiso 1 1 calc R U . . .
C61 C 1.0839(3) 0.63317(18) 0.3304(2) 0.0396(9) Uani 1 1 d . . . . .
H61A H 1.0818 0.6345 0.3802 0.059 Uiso 1 1 calc R U . . .
H61B H 1.0281 0.6586 0.3106 0.059 Uiso 1 1 calc R U . . .
H61C H 1.1565 0.6449 0.3162 0.059 Uiso 1 1 calc R U . . .
C62 C 1.1418(3) 0.53178(18) 0.33978(19) 0.0356(8) Uani 1 1 d . . . . .
H62A H 1.2169 0.5434 0.3307 0.053 Uiso 1 1 calc R U . . .
H62B H 1.1287 0.4940 0.3214 0.053 Uiso 1 1 calc R U . . .
H62C H 1.1318 0.5315 0.3891 0.053 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
N1 B1 1.462(5) . ?
N1 C1 1.443(4) . ?
N1 Si1 1.728(5) . ?
N1 Si1A 1.733(5) . ?
B1 N3 1.437(5) . ?
B1 N4 1.449(5) . ?
Fe1 C1 2.001(4) . ?
Fe1 C2 2.035(4) . ?
Fe1 C3 2.045(4) . ?
Fe1 C4 2.046(4) . ?
Fe1 C5 2.027(4) . ?
Fe1 C6 2.013(3) . ?
Fe1 C7 2.033(4) . ?
Fe1 C8 2.049(4) . ?
Fe1 C9 2.051(4) . ?
Fe1 C10 2.044(4) . ?
C1 C2 1.424(5) . ?
C1 C5 1.422(5) . ?
Si1 H1 1.0000 . ?
Si1 N2 1.730(5) . ?
Si1 O1 1.606(9) . ?
Si1A H1A 1.0000 . ?
Si1A N2 1.737(5) . ?
Si1A O1A 1.614(9) . ?
B2 N2 1.454(5) . ?
B2 N5 1.443(5) . ?
B2 N6 1.438(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.421(5) . ?
N2 C6 1.422(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.414(6) . ?
N3 C11 1.411(5) . ?
N3 C13 1.440(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.425(5) . ?
N4 C12 1.394(5) . ?
N4 C25 1.440(4) . ?
C5 H5 0.9500 . ?
N5 C37 1.403(5) . ?
N5 C39 1.437(4) . ?
N6 C38 1.404(5) . ?
N6 C51 1.439(4) . ?
C6 C7 1.441(5) . ?
C6 C10 1.426(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.414(5) . ?
O1 H1B 0.8400 . ?
O1A H1AA 0.8400 . ?
C8 H8 0.9500 . ?
C8 C9 1.428(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.421(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.337(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(5) . ?
C13 C18 1.406(5) . ?
C14 C15 1.402(5) . ?
C14 C19 1.508(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.370(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.405(5) . ?
C18 C22 1.508(5) . ?
C19 H19 1.0000 . ?
C19 C20 1.534(6) . ?
C19 C21 1.527(6) . ?
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 1.517(6) . ?
C22 C24 1.530(6) . ?
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 1.387(5) . ?
C25 C30 1.402(5) . ?
C26 C27 1.396(5) . ?
C26 C31 1.527(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.370(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.413(5) . ?
C30 C34 1.505(6) . ?
C31 H31 1.0000 . ?
C31 C32 1.516(7) . ?
C31 C33 1.526(7) . ?
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 1.529(6) . ?
C34 C36 1.504(7) . ?
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 1.345(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.380(5) . ?
C39 C44 1.418(5) . ?
C40 C41 1.400(5) . ?
C40 C45 1.522(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.389(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.367(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.399(5) . ?
C44 C48 1.510(5) . ?
C45 H45 1.0000 . ?
C45 C46 1.529(6) . ?
C45 C47 1.511(5) . ?
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 1.521(6) . ?
C48 C50 1.531(6) . ?
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 1.389(5) . ?
C51 C56 1.413(5) . ?
C52 C53 1.395(5) . ?
C52 C57 1.528(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.386(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.369(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.400(5) . ?
C56 C60 1.508(5) . ?
C57 H57 1.0000 . ?
C57 C58 1.520(6) . ?
C57 C59 1.529(6) . ?
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(6) . ?
C60 C62 1.528(5) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?

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
B1 N1 Si1 124.6(3) . . ?
B1 N1 Si1A 120.6(3) . . ?
C1 N1 B1 113.7(3) . . ?
C1 N1 Si1 118.7(3) . . ?
C1 N1 Si1A 125.7(3) . . ?
N3 B1 N1 125.2(3) . . ?
N3 B1 N4 104.8(3) . . ?
N4 B1 N1 130.0(3) . . ?
C1 Fe1 C2 41.30(14) . . ?
C1 Fe1 C3 69.07(15) . . ?
C1 Fe1 C4 69.08(15) . . ?
C1 Fe1 C5 41.33(15) . . ?
C1 Fe1 C6 100.44(14) . . ?
C1 Fe1 C7 128.70(15) . . ?
C1 Fe1 C8 168.85(15) . . ?
C1 Fe1 C9 140.66(16) . . ?
C1 Fe1 C10 106.61(15) . . ?
C2 Fe1 C3 40.75(15) . . ?
C2 Fe1 C4 68.57(17) . . ?
C2 Fe1 C8 136.35(16) . . ?
C2 Fe1 C9 175.92(17) . . ?
C2 Fe1 C10 138.09(15) . . ?
C3 Fe1 C4 40.45(17) . . ?
C3 Fe1 C8 116.40(16) . . ?
C3 Fe1 C9 141.14(17) . . ?
C4 Fe1 C8 121.64(16) . . ?
C4 Fe1 C9 115.17(17) . . ?
C5 Fe1 C2 69.25(16) . . ?
C5 Fe1 C3 68.80(16) . . ?
C5 Fe1 C4 40.96(15) . . ?
C5 Fe1 C7 168.00(14) . . ?
C5 Fe1 C8 148.71(16) . . ?
C5 Fe1 C9 114.55(17) . . ?
C5 Fe1 C10 105.25(15) . . ?
C6 Fe1 C2 107.65(15) . . ?
C6 Fe1 C3 142.42(16) . . ?
C6 Fe1 C4 168.11(15) . . ?
C6 Fe1 C5 127.27(15) . . ?
C6 Fe1 C7 41.71(14) . . ?
C6 Fe1 C8 69.19(15) . . ?
C6 Fe1 C9 69.03(15) . . ?
C6 Fe1 C10 41.15(14) . . ?
C7 Fe1 C2 107.32(16) . . ?
C7 Fe1 C3 116.64(16) . . ?
C7 Fe1 C4 149.71(16) . . ?
C7 Fe1 C8 40.52(15) . . ?
C7 Fe1 C9 68.65(16) . . ?
C7 Fe1 C10 69.18(15) . . ?
C8 Fe1 C9 40.75(17) . . ?
C10 Fe1 C3 174.05(16) . . ?
C10 Fe1 C4 134.72(16) . . ?
C10 Fe1 C8 68.61(16) . . ?
C10 Fe1 C9 40.60(15) . . ?
N1 C1 Fe1 122.1(2) . . ?
C2 C1 N1 127.0(3) . . ?
C2 C1 Fe1 70.6(2) . . ?
C5 C1 N1 124.5(3) . . ?
C5 C1 Fe1 70.3(2) . . ?
C5 C1 C2 108.4(3) . . ?
N1 Si1 H1 106.6 . . ?
N1 Si1 N2 112.8(2) . . ?
N2 Si1 H1 106.6 . . ?
O1 Si1 N1 110.7(4) . . ?
O1 Si1 H1 106.6 . . ?
O1 Si1 N2 113.0(4) . . ?
N1 Si1A H1A 108.0 . . ?
N1 Si1A N2 112.2(2) . . ?
N2 Si1A H1A 108.0 . . ?
O1A Si1A N1 112.6(4) . . ?
O1A Si1A H1A 108.0 . . ?
O1A Si1A N2 108.0(4) . . ?
N5 B2 N2 124.8(3) . . ?
N6 B2 N2 130.7(3) . . ?
N6 B2 N5 104.5(3) . . ?
Fe1 C2 H2 127.3 . . ?
C1 C2 Fe1 68.1(2) . . ?
C1 C2 H2 126.3 . . ?
C3 C2 Fe1 70.0(2) . . ?
C3 C2 C1 107.5(3) . . ?
C3 C2 H2 126.2 . . ?
B2 N2 Si1 121.2(3) . . ?
B2 N2 Si1A 125.0(3) . . ?
C6 N2 Si1 125.6(3) . . ?
C6 N2 Si1A 119.6(3) . . ?
C6 N2 B2 113.0(3) . . ?
Fe1 C3 H3 126.7 . . ?
C2 C3 Fe1 69.3(2) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 Fe1 69.8(2) . . ?
C4 C3 C2 108.4(3) . . ?
C4 C3 H3 125.8 . . ?
B1 N3 C13 127.5(3) . . ?
C11 N3 B1 107.9(3) . . ?
C11 N3 C13 123.5(3) . . ?
Fe1 C4 H4 127.1 . . ?
C3 C4 Fe1 69.7(2) . . ?
C3 C4 H4 125.9 . . ?
C3 C4 C5 108.3(3) . . ?
C5 C4 Fe1 68.8(2) . . ?
C5 C4 H4 125.9 . . ?
C12 N4 B1 107.7(3) . . ?
C12 N4 C25 118.4(3) . . ?
C25 N4 B1 133.9(3) . . ?
Fe1 C5 H5 126.7 . . ?
C1 C5 Fe1 68.4(2) . . ?
C1 C5 C4 107.4(3) . . ?
C1 C5 H5 126.3 . . ?
C4 C5 Fe1 70.2(2) . . ?
C4 C5 H5 126.3 . . ?
C37 N5 B2 108.7(3) . . ?
C37 N5 C39 122.9(3) . . ?
C39 N5 B2 127.7(3) . . ?
B2 N6 C51 134.9(3) . . ?
C38 N6 B2 108.1(3) . . ?
C38 N6 C51 116.9(3) . . ?
N2 C6 Fe1 121.9(2) . . ?
N2 C6 C7 124.5(3) . . ?
N2 C6 C10 127.7(3) . . ?
C7 C6 Fe1 69.9(2) . . ?
C10 C6 Fe1 70.6(2) . . ?
C10 C6 C7 107.7(3) . . ?
Fe1 C7 H7 126.7 . . ?
C6 C7 Fe1 68.4(2) . . ?
C6 C7 H7 126.1 . . ?
C8 C7 Fe1 70.4(2) . . ?
C8 C7 C6 107.8(3) . . ?
C8 C7 H7 126.1 . . ?
Si1 O1 H1B 109.5 . . ?
Si1A O1A H1AA 109.5 . . ?
Fe1 C8 H8 126.9 . . ?
C7 C8 Fe1 69.1(2) . . ?
C7 C8 H8 125.8 . . ?
C7 C8 C9 108.3(3) . . ?
C9 C8 Fe1 69.7(2) . . ?
C9 C8 H8 125.8 . . ?
Fe1 C9 H9 126.7 . . ?
C8 C9 Fe1 69.6(2) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 Fe1 69.4(2) . . ?
C10 C9 C8 108.2(3) . . ?
C10 C9 H9 125.9 . . ?
Fe1 C10 H10 127.3 . . ?
C6 C10 Fe1 68.27(19) . . ?
C6 C10 H10 126.0 . . ?
C9 C10 Fe1 70.0(2) . . ?
C9 C10 C6 108.0(3) . . ?
C9 C10 H10 126.0 . . ?
N3 C11 H11 125.4 . . ?
C12 C11 N3 109.2(3) . . ?
C12 C11 H11 125.4 . . ?
N4 C12 H12 124.8 . . ?
C11 C12 N4 110.4(3) . . ?
C11 C12 H12 124.8 . . ?
C14 C13 N3 119.8(3) . . ?
C14 C13 C18 122.4(3) . . ?
C18 C13 N3 117.8(3) . . ?
C13 C14 C15 117.5(4) . . ?
C13 C14 C19 122.0(3) . . ?
C15 C14 C19 120.5(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.1(4) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.0(4) . . ?
C18 C17 H17 119.5 . . ?
C13 C18 C22 121.1(3) . . ?
C17 C18 C13 117.6(3) . . ?
C17 C18 C22 121.2(3) . . ?
C14 C19 H19 108.2 . . ?
C14 C19 C20 112.8(3) . . ?
C14 C19 C21 110.1(3) . . ?
C20 C19 H19 108.2 . . ?
C21 C19 H19 108.2 . . ?
C21 C19 C20 109.1(3) . . ?
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 107.9 . . ?
C18 C22 C23 110.5(4) . . ?
C18 C22 C24 113.6(3) . . ?
C23 C22 H22 107.9 . . ?
C23 C22 C24 108.9(3) . . ?
C24 C22 H22 107.9 . . ?
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 N4 119.4(3) . . ?
C26 C25 C30 121.4(3) . . ?
C30 C25 N4 119.1(3) . . ?
C25 C26 C27 119.0(4) . . ?
C25 C26 C31 122.5(3) . . ?
C27 C26 C31 118.5(4) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.7(4) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.1(4) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.1(4) . . ?
C30 C29 H29 119.4 . . ?
C25 C30 C29 117.6(4) . . ?
C25 C30 C34 120.6(3) . . ?
C29 C30 C34 121.8(3) . . ?
C26 C31 H31 107.9 . . ?
C32 C31 C26 112.0(4) . . ?
C32 C31 H31 107.9 . . ?
C32 C31 C33 110.3(4) . . ?
C33 C31 C26 110.7(3) . . ?
C33 C31 H31 107.9 . . ?
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 107.2 . . ?
C30 C34 C35 113.5(4) . . ?
C35 C34 H34 107.2 . . ?
C36 C34 C30 111.6(4) . . ?
C36 C34 H34 107.2 . . ?
C36 C34 C35 109.9(4) . . ?
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 125.6 . . ?
C38 C37 N5 108.8(3) . . ?
C38 C37 H37 125.6 . . ?
N6 C38 H38 125.0 . . ?
C37 C38 N6 110.0(3) . . ?
C37 C38 H38 125.0 . . ?
C40 C39 N5 120.7(3) . . ?
C40 C39 C44 121.9(3) . . ?
C44 C39 N5 117.4(3) . . ?
C39 C40 C41 118.2(3) . . ?
C39 C40 C45 121.6(3) . . ?
C41 C40 C45 120.1(3) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.8(4) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.3(3) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 119.4 . . ?
C42 C43 C44 121.3(4) . . ?
C44 C43 H43 119.4 . . ?
C39 C44 C48 121.5(3) . . ?
C43 C44 C39 117.4(3) . . ?
C43 C44 C48 121.1(3) . . ?
C40 C45 H45 107.8 . . ?
C40 C45 C46 110.2(3) . . ?
C46 C45 H45 107.8 . . ?
C47 C45 C40 113.8(3) . . ?
C47 C45 H45 107.8 . . ?
C47 C45 C46 109.1(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 107.3 . . ?
C44 C48 C49 114.3(4) . . ?
C44 C48 C50 110.3(4) . . ?
C49 C48 H48 107.3 . . ?
C49 C48 C50 109.9(4) . . ?
C50 C48 H48 107.3 . . ?
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 118.7(3) . . ?
C52 C51 C56 121.7(3) . . ?
C56 C51 N6 119.6(3) . . ?
C51 C52 C53 118.6(3) . . ?
C51 C52 C57 121.9(3) . . ?
C53 C52 C57 119.5(3) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 C52 120.4(3) . . ?
C54 C53 H53 119.8 . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.4(3) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 119.3 . . ?
C54 C55 C56 121.4(3) . . ?
C56 C55 H55 119.3 . . ?
C51 C56 C60 121.3(3) . . ?
C55 C56 C51 117.3(3) . . ?
C55 C56 C60 121.5(3) . . ?
C52 C57 H57 108.2 . . ?
C52 C57 C59 110.2(3) . . ?
C58 C57 C52 112.3(3) . . ?
C58 C57 H57 108.2 . . ?
C58 C57 C59 109.7(3) . . ?
C59 C57 H57 108.2 . . ?
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 107.0 . . ?
C56 C60 C61 111.2(3) . . ?
C56 C60 C62 113.6(3) . . ?
C61 C60 H60 107.0 . . ?
C62 C60 H60 107.0 . . ?
C62 C60 C61 110.7(3) . . ?
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 . . ?

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
N1 B1 N3 C11 179.8(3) . . . . ?
N1 B1 N3 C13 -12.2(6) . . . . ?
N1 B1 N4 C12 -179.6(3) . . . . ?
N1 B1 N4 C25 -0.6(6) . . . . ?
N1 C1 C2 Fe1 116.1(4) . . . . ?
N1 C1 C2 C3 175.1(3) . . . . ?
N1 C1 C5 Fe1 -116.0(3) . . . . ?
N1 C1 C5 C4 -175.6(3) . . . . ?
N1 Si1 N2 B2 176.1(3) . . . . ?
N1 Si1 N2 C6 1.5(4) . . . . ?
N1 Si1A N2 B2 159.3(3) . . . . ?
N1 Si1A N2 C6 -39.1(4) . . . . ?
B1 N1 C1 Fe1 -151.7(3) . . . . ?
B1 N1 C1 C2 119.4(4) . . . . ?
B1 N1 C1 C5 -64.7(4) . . . . ?
B1 N1 Si1 N2 160.3(3) . . . . ?
B1 N1 Si1 O1 32.7(5) . . . . ?
B1 N1 Si1A N2 177.3(3) . . . . ?
B1 N1 Si1A O1A -60.7(5) . . . . ?
B1 N3 C11 C12 -0.3(4) . . . . ?
B1 N3 C13 C14 107.9(4) . . . . ?
B1 N3 C13 C18 -69.7(5) . . . . ?
B1 N4 C12 C11 -0.4(4) . . . . ?
B1 N4 C25 C26 109.5(5) . . . . ?
B1 N4 C25 C30 -73.8(5) . . . . ?
Fe1 C1 C2 C3 59.1(3) . . . . ?
Fe1 C1 C5 C4 -59.6(3) . . . . ?
Fe1 C2 C3 C4 59.0(3) . . . . ?
Fe1 C3 C4 C5 58.2(3) . . . . ?
Fe1 C4 C5 C1 58.4(3) . . . . ?
Fe1 C6 C7 C8 -59.5(3) . . . . ?
Fe1 C6 C10 C9 58.9(3) . . . . ?
Fe1 C7 C8 C9 -58.8(3) . . . . ?
Fe1 C8 C9 C10 -58.9(3) . . . . ?
Fe1 C9 C10 C6 -57.8(3) . . . . ?
C1 N1 B1 N3 -42.8(5) . . . . ?
C1 N1 B1 N4 137.0(4) . . . . ?
C1 N1 Si1 N2 -40.5(4) . . . . ?
C1 N1 Si1 O1 -168.1(4) . . . . ?
C1 N1 Si1A N2 -0.2(4) . . . . ?
C1 N1 Si1A O1A 121.9(5) . . . . ?
C1 C2 C3 Fe1 -57.9(3) . . . . ?
C1 C2 C3 C4 1.1(4) . . . . ?
Si1 N1 B1 N3 117.3(4) . . . . ?
Si1 N1 B1 N4 -62.9(5) . . . . ?
Si1 N1 C1 Fe1 46.9(4) . . . . ?
Si1 N1 C1 C2 -42.0(5) . . . . ?
Si1 N1 C1 C5 133.9(4) . . . . ?
Si1 N2 C6 Fe1 26.6(4) . . . . ?
Si1 N2 C6 C7 113.0(4) . . . . ?
Si1 N2 C6 C10 -62.5(5) . . . . ?
Si1A N1 B1 N3 139.4(3) . . . . ?
Si1A N1 B1 N4 -40.8(5) . . . . ?
Si1A N1 C1 Fe1 26.0(4) . . . . ?
Si1A N1 C1 C2 -63.0(5) . . . . ?
Si1A N1 C1 C5 113.0(4) . . . . ?
Si1A N2 C6 Fe1 48.1(4) . . . . ?
Si1A N2 C6 C7 134.4(3) . . . . ?
Si1A N2 C6 C10 -41.1(5) . . . . ?
B2 N2 C6 Fe1 -148.3(2) . . . . ?
B2 N2 C6 C7 -62.0(4) . . . . ?
B2 N2 C6 C10 122.5(4) . . . . ?
B2 N5 C37 C38 0.5(4) . . . . ?
B2 N5 C39 C40 111.9(4) . . . . ?
B2 N5 C39 C44 -67.3(5) . . . . ?
B2 N6 C38 C37 -0.2(4) . . . . ?
B2 N6 C51 C52 106.8(4) . . . . ?
B2 N6 C51 C56 -77.1(5) . . . . ?
C2 C1 C5 Fe1 60.6(3) . . . . ?
C2 C1 C5 C4 1.0(4) . . . . ?
C2 C3 C4 Fe1 -58.7(3) . . . . ?
C2 C3 C4 C5 -0.5(5) . . . . ?
N2 B2 N5 C37 177.1(3) . . . . ?
N2 B2 N5 C39 -12.7(5) . . . . ?
N2 B2 N6 C38 -177.0(3) . . . . ?
N2 B2 N6 C51 7.2(6) . . . . ?
N2 C6 C7 Fe1 -115.5(3) . . . . ?
N2 C6 C7 C8 -175.0(3) . . . . ?
N2 C6 C10 Fe1 115.8(4) . . . . ?
N2 C6 C10 C9 174.6(3) . . . . ?
C3 C4 C5 Fe1 -58.8(3) . . . . ?
C3 C4 C5 C1 -0.3(5) . . . . ?
N3 B1 N4 C12 0.2(4) . . . . ?
N3 B1 N4 C25 179.2(3) . . . . ?
N3 C11 C12 N4 0.4(4) . . . . ?
N3 C13 C14 C15 -174.1(3) . . . . ?
N3 C13 C14 C19 7.5(6) . . . . ?
N3 C13 C18 C17 175.3(3) . . . . ?
N3 C13 C18 C22 -7.7(5) . . . . ?
N4 B1 N3 C11 0.0(4) . . . . ?
N4 B1 N3 C13 167.9(3) . . . . ?
N4 C25 C26 C27 174.6(4) . . . . ?
N4 C25 C26 C31 -4.3(6) . . . . ?
N4 C25 C30 C29 -175.2(3) . . . . ?
N4 C25 C30 C34 3.1(5) . . . . ?
C5 C1 C2 Fe1 -60.4(3) . . . . ?
C5 C1 C2 C3 -1.3(4) . . . . ?
N5 B2 N2 Si1 141.0(3) . . . . ?
N5 B2 N2 Si1A 118.8(4) . . . . ?
N5 B2 N2 C6 -43.8(4) . . . . ?
N5 B2 N6 C38 0.5(4) . . . . ?
N5 B2 N6 C51 -175.3(3) . . . . ?
N5 C37 C38 N6 -0.1(4) . . . . ?
N5 C39 C40 C41 -174.4(3) . . . . ?
N5 C39 C40 C45 8.7(5) . . . . ?
N5 C39 C44 C43 175.5(3) . . . . ?
N5 C39 C44 C48 -7.3(5) . . . . ?
N6 B2 N2 Si1 -42.0(5) . . . . ?
N6 B2 N2 Si1A -64.2(5) . . . . ?
N6 B2 N2 C6 133.2(4) . . . . ?
N6 B2 N5 C37 -0.6(4) . . . . ?
N6 B2 N5 C39 169.7(3) . . . . ?
N6 C51 C52 C53 171.1(3) . . . . ?
N6 C51 C52 C57 -10.5(5) . . . . ?
N6 C51 C56 C55 -171.5(3) . . . . ?
N6 C51 C56 C60 8.0(5) . . . . ?
C6 C7 C8 Fe1 58.3(3) . . . . ?
C6 C7 C8 C9 -0.5(4) . . . . ?
C7 C6 C10 Fe1 -60.3(2) . . . . ?
C7 C6 C10 C9 -1.5(4) . . . . ?
C7 C8 C9 Fe1 58.5(3) . . . . ?
C7 C8 C9 C10 -0.4(5) . . . . ?
O1 Si1 N2 B2 -57.5(5) . . . . ?
O1 Si1 N2 C6 128.0(5) . . . . ?
O1A Si1A N2 B2 34.7(5) . . . . ?
O1A Si1A N2 C6 -163.8(4) . . . . ?
C8 C9 C10 Fe1 58.9(3) . . . . ?
C8 C9 C10 C6 1.1(4) . . . . ?
C10 C6 C7 Fe1 60.8(2) . . . . ?
C10 C6 C7 C8 1.2(4) . . . . ?
C11 N3 C13 C14 -85.9(4) . . . . ?
C11 N3 C13 C18 96.6(4) . . . . ?
C12 N4 C25 C26 -71.7(4) . . . . ?
C12 N4 C25 C30 105.0(4) . . . . ?
C13 N3 C11 C12 -168.8(3) . . . . ?
C13 C14 C15 C16 -1.8(6) . . . . ?
C13 C14 C19 C20 -149.5(4) . . . . ?
C13 C14 C19 C21 88.3(4) . . . . ?
C13 C18 C22 C23 -85.4(4) . . . . ?
C13 C18 C22 C24 152.0(4) . . . . ?
C14 C13 C18 C17 -2.2(6) . . . . ?
C14 C13 C18 C22 174.8(4) . . . . ?
C14 C15 C16 C17 -0.8(6) . . . . ?
C15 C14 C19 C20 32.2(5) . . . . ?
C15 C14 C19 C21 -90.0(4) . . . . ?
C15 C16 C17 C18 1.9(6) . . . . ?
C16 C17 C18 C13 -0.5(6) . . . . ?
C16 C17 C18 C22 -177.5(4) . . . . ?
C17 C18 C22 C23 91.5(4) . . . . ?
C17 C18 C22 C24 -31.1(5) . . . . ?
C18 C13 C14 C15 3.3(6) . . . . ?
C18 C13 C14 C19 -175.0(3) . . . . ?
C19 C14 C15 C16 176.5(4) . . . . ?
C25 N4 C12 C11 -179.6(3) . . . . ?
C25 C26 C27 C28 1.4(6) . . . . ?
C25 C26 C31 C32 -132.0(4) . . . . ?
C25 C26 C31 C33 104.4(4) . . . . ?
C25 C30 C34 C35 157.2(4) . . . . ?
C25 C30 C34 C36 -77.9(5) . . . . ?
C26 C25 C30 C29 1.5(6) . . . . ?
C26 C25 C30 C34 179.7(4) . . . . ?
C26 C27 C28 C29 -0.2(6) . . . . ?
C27 C26 C31 C32 49.1(5) . . . . ?
C27 C26 C31 C33 -74.5(5) . . . . ?
C27 C28 C29 C30 -0.4(6) . . . . ?
C28 C29 C30 C25 -0.2(6) . . . . ?
C28 C29 C30 C34 -178.4(4) . . . . ?
C29 C30 C34 C35 -24.6(6) . . . . ?
C29 C30 C34 C36 100.2(5) . . . . ?
C30 C25 C26 C27 -2.0(6) . . . . ?
C30 C25 C26 C31 179.1(4) . . . . ?
C31 C26 C27 C28 -179.7(4) . . . . ?
C37 N5 C39 C40 -79.1(4) . . . . ?
C37 N5 C39 C44 101.7(4) . . . . ?
C38 N6 C51 C52 -68.8(4) . . . . ?
C38 N6 C51 C56 107.3(4) . . . . ?
C39 N5 C37 C38 -170.4(3) . . . . ?
C39 C40 C41 C42 -2.4(6) . . . . ?
C39 C40 C45 C46 91.3(4) . . . . ?
C39 C40 C45 C47 -145.7(4) . . . . ?
C39 C44 C48 C49 154.8(4) . . . . ?
C39 C44 C48 C50 -80.7(5) . . . . ?
C40 C39 C44 C43 -3.7(6) . . . . ?
C40 C39 C44 C48 173.6(4) . . . . ?
C40 C41 C42 C43 -0.9(6) . . . . ?
C41 C40 C45 C46 -85.6(4) . . . . ?
C41 C40 C45 C47 37.4(5) . . . . ?
C41 C42 C43 C44 2.0(7) . . . . ?
C42 C43 C44 C39 0.2(6) . . . . ?
C42 C43 C44 C48 -177.0(4) . . . . ?
C43 C44 C48 C49 -28.0(6) . . . . ?
C43 C44 C48 C50 96.5(5) . . . . ?
C44 C39 C40 C41 4.8(6) . . . . ?
C44 C39 C40 C45 -172.2(4) . . . . ?
C45 C40 C41 C42 174.6(4) . . . . ?
C51 N6 C38 C37 176.5(3) . . . . ?
C51 C52 C53 C54 1.2(5) . . . . ?
C51 C52 C57 C58 108.1(4) . . . . ?
C51 C52 C57 C59 -129.3(4) . . . . ?
C51 C56 C60 C61 -78.4(4) . . . . ?
C51 C56 C60 C62 156.0(3) . . . . ?
C52 C51 C56 C55 4.6(5) . . . . ?
C52 C51 C56 C60 -176.0(3) . . . . ?
C52 C53 C54 C55 2.8(6) . . . . ?
C53 C52 C57 C58 -73.5(4) . . . . ?
C53 C52 C57 C59 49.1(5) . . . . ?
C53 C54 C55 C56 -3.2(6) . . . . ?
C54 C55 C56 C51 -0.4(5) . . . . ?
C54 C55 C56 C60 -179.9(4) . . . . ?
C55 C56 C60 C61 101.1(4) . . . . ?
C55 C56 C60 C62 -24.6(5) . . . . ?
C56 C51 C52 C53 -4.9(5) . . . . ?
C56 C51 C52 C57 173.5(3) . . . . ?
C57 C52 C53 C54 -177.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '125.0 mm'
_STOE_detector_pixelsize_x       '0.150 mm'
_STOE_detector_pixelsize_y       '0.150 mm'
_STOE_detector_size_x            '34.0 cm'
_STOE_detector_size_y            '34.0 cm'
_STOE_evaluation_integration_A   12.0
_STOE_evaluation_integration_B   0.0
_STOE_evaluation_integration_EMS 0.012
_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 98.7
_STOE_evaluation_LANA_DXS_max_order -
_STOE_evaluation_LANA_DYS_max_order -
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 52.7
_STOE_evaluation_LANA_max_2theta_desired 52.7
_STOE_evaluation_LANA_mean_redundancy 2.2
_STOE_evaluation_LANA_number_refls_after_OR 25314
_STOE_evaluation_LANA_number_refls_outliers 6577
_STOE_evaluation_LANA_number_refls_total 31891
_STOE_evaluation_LANA_number_refls_unique 11502
_STOE_evaluation_LANA_number_refls_written 25314
_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 2/m
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta           4.5   10.3   16.1   21.9   27.7   33.5   39.3   45.1   50.9
#----------------------------------------------------------------------------
<Resolution>    7.10   3.78   2.49   1.85   1.47   1.23   1.05   0.92   0.84
N(total)          98    469   1167   2112   3237   4558   6014   7585   6651
<Redundancy>     2.2    2.2    2.2    2.2    2.2    2.2    2.2    2.2    2.2
Complet. [%%]   100.0   98.8   99.0   99.9  100.0  100.0  100.0  100.0   94.8
<I/sigma>      557.6  289.3  106.0   66.7   33.9   17.8   10.1    4.6    2.4
R(int)         0.028  0.051  0.055  0.060  0.058  0.064  0.081  0.113  0.173
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     i3328
_STOE_measurement_max_exposure_per_frame '300.0 s'
_STOE_measurement_mean_exposure_per_frame '300.0 s'
_STOE_measurement_min_exposure_per_frame '300.0 s'
_STOE_measurement_total_exposure_time '11.7 h'
_STOE_measurement_total_frame_number 140
_STOE_measurement_total_run_number 1
_STOE_measurement_tube_power     '50.0 W'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_i3248
_database_code_depnum_ccdc_archive 'CCDC 2289085'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2023-08-16 deposited with the CCDC.	2023-09-26 downloaded from the CCDC.
;
_audit_creation_date             2023-03-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H80 B2 Fe N6 Pb'
_chemical_formula_sum            'C62 H80 B2 Fe N6 Pb'
_chemical_formula_weight         1193.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7135(5)
_cell_length_b                   14.3200(7)
_cell_length_c                   20.0251(10)
_cell_angle_alpha                108.398(4)
_cell_angle_beta                 101.468(4)
_cell_angle_gamma                94.946(4)
_cell_volume                     2820.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    28625
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      1.11
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.282
_exptl_absorpt_correction_T_max  0.8691
_exptl_absorpt_correction_T_min  0.2296
_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_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1224
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 7 -4 0.0680
0 -5 3 0.0510
-5 0 3 0.0860
2 0 -1 0.0830
0 1 6 0.0150
0 -1 -6 0.0210

_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19459
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.852
_diffrn_reflns_theta_min         1.104
_diffrn_ambient_temperature      100
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
 200 frames, detector distance = 130 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2, 0.6 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Genix Mo HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9174
_reflns_number_total             10646
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_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 1.90, Darmstadt 2020
;
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.670
_refine_diff_density_min         -2.376
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       0.0042(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         10646
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0551
_refine_ls_restrained_S_all      1.093
_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)+(0.1061P)²+2.7514P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1575
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C19(H19), C22(H22), C31(H31), C34(H34), C45(H45), C48(H48), C57(H57), C60(H60)
2.b 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)
2.c 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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Pb1 Pb 0.21099(2) 0.55081(2) 0.77998(2) 0.03060(12) Uani 1 1 d . . . . .
Fe1 Fe 0.42705(8) 0.56101(6) 0.63736(5) 0.0276(2) Uani 1 1 d . . . . .
N1 N 0.3183(5) 0.6827(4) 0.7684(3) 0.0314(11) Uani 1 1 d . . . . .
N2 N 0.3567(5) 0.8766(4) 0.8127(3) 0.0298(11) Uani 1 1 d . . . . .
N3 N 0.3164(5) 0.8048(4) 0.8937(3) 0.0285(10) Uani 1 1 d . . . . .
N4 N 0.2500(5) 0.4282(4) 0.6910(3) 0.0274(10) Uani 1 1 d . . . . .
N5 N 0.2177(5) 0.2347(4) 0.6361(3) 0.0287(10) Uani 1 1 d . . . . .
N6 N 0.0474(5) 0.3034(4) 0.6736(3) 0.0312(11) Uani 1 1 d . . . . .
C1 C 0.3850(6) 0.6790(4) 0.7142(3) 0.0276(12) Uani 1 1 d . . . . .
C2 C 0.5213(6) 0.6829(4) 0.7231(4) 0.0328(13) Uani 1 1 d . . . . .
H2 H 0.5804 0.6827 0.7652 0.039 Uiso 1 1 calc R U . . .
C3 C 0.5541(6) 0.6874(5) 0.6579(4) 0.0342(14) Uani 1 1 d . . . . .
H3 H 0.6381 0.6906 0.6492 0.041 Uiso 1 1 calc R U . . .
C4 C 0.4381(7) 0.6861(4) 0.6092(4) 0.0349(14) Uani 1 1 d . . . . .
H4 H 0.4311 0.6890 0.5618 0.042 Uiso 1 1 calc R U . . .
C5 C 0.3345(6) 0.6799(4) 0.6424(3) 0.0320(13) Uani 1 1 d . . . . .
H5 H 0.2461 0.6769 0.6208 0.038 Uiso 1 1 calc R U . . .
C6 C 0.3356(6) 0.4365(4) 0.6475(3) 0.0310(13) Uani 1 1 d . . . . .
C7 C 0.4734(6) 0.4398(5) 0.6624(4) 0.0385(15) Uani 1 1 d . . . . .
H7 H 0.5273 0.4413 0.7067 0.046 Uiso 1 1 calc R U . . .
C8 C 0.5147(6) 0.4404(5) 0.5996(4) 0.0377(15) Uani 1 1 d . . . . .
H8 H 0.6008 0.4408 0.5942 0.045 Uiso 1 1 calc R U . . .
C9 C 0.4075(7) 0.4402(5) 0.5468(4) 0.0388(15) Uani 1 1 d . . . . .
H9 H 0.4089 0.4418 0.4999 0.047 Uiso 1 1 calc R U . . .
C10 C 0.2959(7) 0.4372(5) 0.5750(4) 0.0339(13) Uani 1 1 d . . . . .
H10 H 0.2101 0.4359 0.5501 0.041 Uiso 1 1 calc R U . . .
C11 C 0.3611(6) 0.9508(5) 0.8793(4) 0.0344(14) Uani 1 1 d . . . . .
H11 H 0.3792 1.0205 0.8890 0.041 Uiso 1 1 calc R U . . .
C12 C 0.3364(6) 0.9087(5) 0.9266(4) 0.0336(14) Uani 1 1 d . . . . .
H12 H 0.3328 0.9435 0.9750 0.040 Uiso 1 1 calc R U . . .
C13 C 0.3791(6) 0.9065(4) 0.7533(3) 0.0293(12) Uani 1 1 d . . . . .
C14 C 0.5035(6) 0.9455(4) 0.7546(3) 0.0305(13) Uani 1 1 d . . . . .
C15 C 0.5208(7) 0.9774(5) 0.6976(4) 0.0365(14) Uani 1 1 d . . . . .
H15 H 0.6044 1.0052 0.6974 0.044 Uiso 1 1 calc R U . . .
C16 C 0.4183(7) 0.9689(5) 0.6420(4) 0.0394(15) Uani 1 1 d . . . . .
H16 H 0.4321 0.9909 0.6036 0.047 Uiso 1 1 calc R U . . .
C17 C 0.2957(7) 0.9293(5) 0.6403(4) 0.0378(15) Uani 1 1 d . . . . .
H17 H 0.2261 0.9232 0.6007 0.045 Uiso 1 1 calc R U . . .
C18 C 0.2737(6) 0.8979(4) 0.6970(4) 0.0333(13) Uani 1 1 d . . . . .
C19 C 0.6181(6) 0.9594(5) 0.8176(4) 0.0350(14) Uani 1 1 d . . . . .
H19 H 0.5927 0.9186 0.8465 0.042 Uiso 1 1 calc R U . . .
C20 C 0.7379(6) 0.9246(5) 0.7926(4) 0.0410(15) Uani 1 1 d . . . . .
H20A H 0.7164 0.8545 0.7613 0.061 Uiso 1 1 calc R U . . .
H20B H 0.8070 0.9319 0.8350 0.061 Uiso 1 1 calc R U . . .
H20C H 0.7667 0.9652 0.7656 0.061 Uiso 1 1 calc R U . . .
C21 C 0.6529(7) 1.0691(5) 0.8677(4) 0.0424(16) Uani 1 1 d . . . . .
H21A H 0.6845 1.1101 0.8417 0.064 Uiso 1 1 calc R U . . .
H21B H 0.7203 1.0750 0.9105 0.064 Uiso 1 1 calc R U . . .
H21C H 0.5761 1.0920 0.8829 0.064 Uiso 1 1 calc R U . . .
C22 C 0.1374(6) 0.8582(5) 0.6973(4) 0.0377(15) Uani 1 1 d . . . . .
H22 H 0.1436 0.8034 0.7181 0.045 Uiso 1 1 calc R U . . .
C23 C 0.0454(7) 0.8149(6) 0.6225(5) 0.0498(19) Uani 1 1 d . . . . .
H23A H 0.0265 0.8688 0.6037 0.075 Uiso 1 1 calc R U . . .
H23B H -0.0350 0.7807 0.6262 0.075 Uiso 1 1 calc R U . . .
H23C H 0.0853 0.7673 0.5897 0.075 Uiso 1 1 calc R U . . .
C24 C 0.0791(7) 0.9390(6) 0.7464(5) 0.0498(18) Uani 1 1 d . . . . .
H24A H 0.1334 0.9623 0.7959 0.075 Uiso 1 1 calc R U . . .
H24B H -0.0078 0.9114 0.7464 0.075 Uiso 1 1 calc R U . . .
H24C H 0.0745 0.9951 0.7284 0.075 Uiso 1 1 calc R U . . .
C25 C 0.2869(7) 0.7390(5) 0.9306(3) 0.0344(14) Uani 1 1 d . . . . .
C26 C 0.3809(7) 0.6811(5) 0.9478(3) 0.0374(15) Uani 1 1 d . . . . .
C27 C 0.3461(9) 0.6103(5) 0.9795(4) 0.050(2) Uani 1 1 d . . . . .
H27 H 0.4062 0.5695 0.9913 0.060 Uiso 1 1 calc R U . . .
C28 C 0.2264(8) 0.6001(5) 0.9934(4) 0.0468(19) Uani 1 1 d . . . . .
H28 H 0.2045 0.5515 1.0140 0.056 Uiso 1 1 calc R U . . .
C29 C 0.1378(8) 0.6585(6) 0.9783(4) 0.0487(19) Uani 1 1 d . . . . .
H29 H 0.0566 0.6513 0.9900 0.058 Uiso 1 1 calc R U . . .
C30 C 0.1658(7) 0.7288(5) 0.9457(4) 0.0376(15) Uani 1 1 d . . . . .
C31 C 0.5142(7) 0.6966(5) 0.9359(4) 0.0387(15) Uani 1 1 d . . . . .
H31 H 0.5046 0.7073 0.8882 0.046 Uiso 1 1 calc R U . . .
C32 C 0.5936(7) 0.7936(5) 0.9950(4) 0.0451(17) Uani 1 1 d . . . . .
H32A H 0.5457 0.8491 0.9960 0.068 Uiso 1 1 calc R U . . .
H32B H 0.6766 0.8080 0.9838 0.068 Uiso 1 1 calc R U . . .
H32C H 0.6086 0.7848 1.0423 0.068 Uiso 1 1 calc R U . . .
C33 C 0.5894(9) 0.6104(6) 0.9326(5) 0.062(2) Uani 1 1 d . . . . .
H33A H 0.6160 0.6064 0.9812 0.093 Uiso 1 1 calc R U . . .
H33B H 0.6660 0.6214 0.9145 0.093 Uiso 1 1 calc R U . . .
H33C H 0.5346 0.5479 0.8999 0.093 Uiso 1 1 calc R U . . .
C34 C 0.0663(7) 0.7918(5) 0.9259(4) 0.0428(16) Uani 1 1 d . . . . .
H34 H 0.1142 0.8581 0.9319 0.051 Uiso 1 1 calc R U . . .
C35 C -0.0053(10) 0.7449(7) 0.8476(5) 0.064(2) Uani 1 1 d . . . . .
H35A H -0.0561 0.6808 0.8404 0.096 Uiso 1 1 calc R U . . .
H35B H 0.0567 0.7343 0.8170 0.096 Uiso 1 1 calc R U . . .
H35C H -0.0630 0.7892 0.8345 0.096 Uiso 1 1 calc R U . . .
C36 C -0.0277(10) 0.8102(10) 0.9743(6) 0.084(3) Uani 1 1 d . . . . .
H36A H -0.0945 0.7513 0.9585 0.125 Uiso 1 1 calc R U . . .
H36B H -0.0680 0.8680 0.9710 0.125 Uiso 1 1 calc R U . . .
H36C H 0.0185 0.8232 1.0245 0.125 Uiso 1 1 calc R U . . .
C37 C 0.1122(6) 0.1591(4) 0.6203(3) 0.0308(13) Uani 1 1 d . . . . .
H37 H 0.1113 0.0899 0.5972 0.037 Uiso 1 1 calc R U . . .
C38 C 0.0138(6) 0.1991(5) 0.6427(4) 0.0356(14) Uani 1 1 d . . . . .
H38 H -0.0674 0.1625 0.6384 0.043 Uiso 1 1 calc R U . . .
C39 C 0.3443(6) 0.2135(4) 0.6301(4) 0.0315(13) Uani 1 1 d . . . . .
C40 C 0.4399(6) 0.2354(4) 0.6949(3) 0.0326(13) Uani 1 1 d . . . . .
C41 C 0.5658(6) 0.2230(5) 0.6900(4) 0.0366(14) Uani 1 1 d . . . . .
H41 H 0.6320 0.2382 0.7329 0.044 Uiso 1 1 calc R U . . .
C42 C 0.5949(7) 0.1883(5) 0.6224(4) 0.0382(15) Uani 1 1 d . . . . .
H42 H 0.6811 0.1811 0.6193 0.046 Uiso 1 1 calc R U . . .
C43 C 0.4974(7) 0.1643(5) 0.5596(4) 0.0373(14) Uani 1 1 d . . . . .
H43 H 0.5181 0.1394 0.5139 0.045 Uiso 1 1 calc R U . . .
C44 C 0.3703(6) 0.1758(4) 0.5619(3) 0.0308(13) Uani 1 1 d . . . . .
C45 C 0.4064(7) 0.2689(5) 0.7686(4) 0.0354(14) Uani 1 1 d . . . . .
H45 H 0.3457 0.3180 0.7678 0.042 Uiso 1 1 calc R U . . .
C46 C 0.5223(8) 0.3198(5) 0.8314(4) 0.0465(17) Uani 1 1 d . . . . .
H46A H 0.4931 0.3470 0.8760 0.070 Uiso 1 1 calc R U . . .
H46B H 0.5696 0.3740 0.8219 0.070 Uiso 1 1 calc R U . . .
H46C H 0.5791 0.2712 0.8370 0.070 Uiso 1 1 calc R U . . .
C47 C 0.3363(8) 0.1803(5) 0.7814(4) 0.0424(16) Uani 1 1 d . . . . .
H47A H 0.3927 0.1299 0.7810 0.064 Uiso 1 1 calc R U . . .
H47B H 0.2573 0.1512 0.7430 0.064 Uiso 1 1 calc R U . . .
H47C H 0.3141 0.2033 0.8285 0.064 Uiso 1 1 calc R U . . .
C48 C 0.2650(6) 0.1467(5) 0.4927(3) 0.0298(12) Uani 1 1 d . . . . .
H48 H 0.1874 0.1761 0.5044 0.036 Uiso 1 1 calc R U . . .
C49 C 0.3077(7) 0.1847(5) 0.4356(4) 0.0370(14) Uani 1 1 d . . . . .
H49A H 0.3316 0.2574 0.4555 0.056 Uiso 1 1 calc R U . . .
H49B H 0.2364 0.1662 0.3923 0.056 Uiso 1 1 calc R U . . .
H49C H 0.3821 0.1546 0.4225 0.056 Uiso 1 1 calc R U . . .
C50 C 0.2283(7) 0.0331(5) 0.4607(4) 0.0408(16) Uani 1 1 d . . . . .
H50A H 0.3051 0.0032 0.4518 0.061 Uiso 1 1 calc R U . . .
H50B H 0.1631 0.0147 0.4149 0.061 Uiso 1 1 calc R U . . .
H50C H 0.1934 0.0086 0.4948 0.061 Uiso 1 1 calc R U . . .
C51 C -0.0326(6) 0.3629(5) 0.7110(3) 0.0317(13) Uani 1 1 d . . . . .
C52 C -0.0509(6) 0.3540(5) 0.7765(3) 0.0348(14) Uani 1 1 d . . . . .
C53 C -0.1304(7) 0.4132(5) 0.8117(4) 0.0409(15) Uani 1 1 d . . . . .
H53 H -0.1445 0.4072 0.8556 0.049 Uiso 1 1 calc R U . . .
C54 C -0.1895(7) 0.4799(5) 0.7854(4) 0.0419(16) Uani 1 1 d . . . . .
H54 H -0.2441 0.5189 0.8106 0.050 Uiso 1 1 calc R U . . .
C55 C -0.1688(7) 0.4900(5) 0.7217(4) 0.0421(16) Uani 1 1 d . . . . .
H55 H -0.2081 0.5372 0.7039 0.051 Uiso 1 1 calc R U . . .
C56 C -0.0908(6) 0.4318(5) 0.6829(3) 0.0343(14) Uani 1 1 d . . . . .
C57 C 0.0148(7) 0.2846(5) 0.8094(4) 0.0383(15) Uani 1 1 d . . . . .
H57 H 0.0692 0.2508 0.7768 0.046 Uiso 1 1 calc R U . . .
C58 C 0.1038(7) 0.3405(6) 0.8836(4) 0.0460(17) Uani 1 1 d . . . . .
H58A H 0.1693 0.3890 0.8793 0.069 Uiso 1 1 calc R U . . .
H58B H 0.1461 0.2931 0.9027 0.069 Uiso 1 1 calc R U . . .
H58C H 0.0533 0.3755 0.9166 0.069 Uiso 1 1 calc R U . . .
C59 C -0.0822(8) 0.2037(6) 0.8139(5) 0.0485(18) Uani 1 1 d . . . . .
H59A H -0.1350 0.2344 0.8470 0.073 Uiso 1 1 calc R U . . .
H59B H -0.0359 0.1571 0.8321 0.073 Uiso 1 1 calc R U . . .
H59C H -0.1380 0.1676 0.7657 0.073 Uiso 1 1 calc R U . . .
C60 C -0.0697(7) 0.4399(6) 0.6127(4) 0.0439(16) Uani 1 1 d . . . . .
H60 H 0.0215 0.4308 0.6118 0.053 Uiso 1 1 calc R U . . .
C61 C -0.0860(9) 0.5421(7) 0.6051(5) 0.059(2) Uani 1 1 d . . . . .
H61A H -0.0534 0.5475 0.5638 0.089 Uiso 1 1 calc R U . . .
H61B H -0.0374 0.5952 0.6495 0.089 Uiso 1 1 calc R U . . .
H61C H -0.1776 0.5488 0.5970 0.089 Uiso 1 1 calc R U . . .
C62 C -0.1569(8) 0.3554(8) 0.5481(4) 0.060(2) Uani 1 1 d . . . . .
H62A H -0.2467 0.3547 0.5521 0.090 Uiso 1 1 calc R U . . .
H62B H -0.1307 0.2915 0.5481 0.090 Uiso 1 1 calc R U . . .
H62C H -0.1492 0.3658 0.5030 0.090 Uiso 1 1 calc R U . . .
B1 B 0.3306(7) 0.7808(5) 0.8201(4) 0.0317(15) Uani 1 1 d . . . . .
B2 B 0.1781(6) 0.3299(5) 0.6693(4) 0.0262(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Pb1 N1 2.226(5) . ?
Pb1 N4 2.209(5) . ?
Fe1 C1 2.047(6) . ?
Fe1 C2 2.032(6) . ?
Fe1 C3 2.045(6) . ?
Fe1 C4 2.042(6) . ?
Fe1 C5 2.029(6) . ?
Fe1 C6 2.046(6) . ?
Fe1 C7 2.027(6) . ?
Fe1 C8 2.043(6) . ?
Fe1 C9 2.033(7) . ?
Fe1 C10 2.038(6) . ?
N1 C1 1.404(8) . ?
N1 B1 1.435(9) . ?
N2 C11 1.408(8) . ?
N2 C13 1.440(8) . ?
N2 B1 1.436(8) . ?
N3 C12 1.402(8) . ?
N3 C25 1.421(8) . ?
N3 B1 1.445(9) . ?
N4 C6 1.407(8) . ?
N4 B2 1.434(8) . ?
N5 C37 1.407(8) . ?
N5 C39 1.435(8) . ?
N5 B2 1.456(8) . ?
N6 C38 1.406(8) . ?
N6 C51 1.414(8) . ?
N6 B2 1.446(9) . ?
C1 C2 1.429(9) . ?
C1 C5 1.436(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.437(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.414(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.413(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.440(9) . ?
C6 C10 1.434(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.416(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.396(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.423(10) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.327(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(9) . ?
C13 C18 1.394(9) . ?
C14 C15 1.395(9) . ?
C14 C19 1.523(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.366(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.398(9) . ?
C18 C22 1.523(9) . ?
C19 H19 1.0000 . ?
C19 C20 1.534(9) . ?
C19 C21 1.539(10) . ?
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 1.523(10) . ?
C22 C24 1.533(10) . ?
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 1.416(10) . ?
C25 C30 1.395(10) . ?
C26 C27 1.417(9) . ?
C26 C31 1.504(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.370(12) . ?
C28 H28 0.9500 . ?
C28 C29 1.368(12) . ?
C29 H29 0.9500 . ?
C29 C30 1.404(10) . ?
C30 C34 1.526(10) . ?
C31 H31 1.0000 . ?
C31 C32 1.553(10) . ?
C31 C33 1.522(10) . ?
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 1.505(11) . ?
C34 C36 1.514(12) . ?
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 1.330(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.411(9) . ?
C39 C44 1.395(9) . ?
C40 C41 1.393(9) . ?
C40 C45 1.527(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.395(10) . ?
C42 H42 0.9500 . ?
C42 C43 1.390(10) . ?
C43 H43 0.9500 . ?
C43 C44 1.394(9) . ?
C44 C48 1.515(9) . ?
C45 H45 1.0000 . ?
C45 C46 1.517(10) . ?
C45 C47 1.536(9) . ?
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 1.540(8) . ?
C48 C50 1.531(8) . ?
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 1.407(9) . ?
C51 C56 1.413(9) . ?
C52 C53 1.388(10) . ?
C52 C57 1.505(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.372(10) . ?
C54 H54 0.9500 . ?
C54 C55 1.386(10) . ?
C55 H55 0.9500 . ?
C55 C56 1.401(10) . ?
C56 C60 1.504(9) . ?
C57 H57 1.0000 . ?
C57 C58 1.520(10) . ?
C57 C59 1.526(9) . ?
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 1.540(11) . ?
C60 C62 1.533(11) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?

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
N4 Pb1 N1 101.21(19) . . ?
C2 Fe1 C1 41.0(3) . . ?
C2 Fe1 C3 41.3(3) . . ?
C2 Fe1 C4 68.5(3) . . ?
C2 Fe1 C6 123.6(3) . . ?
C2 Fe1 C8 121.6(3) . . ?
C2 Fe1 C9 156.6(3) . . ?
C2 Fe1 C10 160.9(3) . . ?
C3 Fe1 C1 69.4(3) . . ?
C3 Fe1 C6 161.8(3) . . ?
C4 Fe1 C1 68.9(2) . . ?
C4 Fe1 C3 40.5(3) . . ?
C4 Fe1 C6 155.5(3) . . ?
C4 Fe1 C8 125.8(3) . . ?
C5 Fe1 C1 41.3(2) . . ?
C5 Fe1 C2 68.9(3) . . ?
C5 Fe1 C3 68.8(3) . . ?
C5 Fe1 C4 40.6(3) . . ?
C5 Fe1 C6 119.5(3) . . ?
C5 Fe1 C8 161.9(3) . . ?
C5 Fe1 C9 124.9(3) . . ?
C5 Fe1 C10 106.7(3) . . ?
C6 Fe1 C1 105.4(2) . . ?
C7 Fe1 C1 119.7(3) . . ?
C7 Fe1 C2 106.9(3) . . ?
C7 Fe1 C3 124.9(3) . . ?
C7 Fe1 C4 162.2(3) . . ?
C7 Fe1 C5 155.6(3) . . ?
C7 Fe1 C6 41.4(2) . . ?
C7 Fe1 C8 40.7(3) . . ?
C7 Fe1 C9 68.5(3) . . ?
C7 Fe1 C10 69.0(3) . . ?
C8 Fe1 C1 156.1(3) . . ?
C8 Fe1 C3 108.4(3) . . ?
C8 Fe1 C6 68.9(2) . . ?
C9 Fe1 C1 161.5(3) . . ?
C9 Fe1 C3 121.3(3) . . ?
C9 Fe1 C4 108.5(3) . . ?
C9 Fe1 C6 69.0(3) . . ?
C9 Fe1 C8 40.1(3) . . ?
C9 Fe1 C10 40.9(3) . . ?
C10 Fe1 C1 123.5(3) . . ?
C10 Fe1 C3 156.2(3) . . ?
C10 Fe1 C4 121.0(3) . . ?
C10 Fe1 C6 41.1(3) . . ?
C10 Fe1 C8 68.3(3) . . ?
C1 N1 Pb1 124.8(4) . . ?
C1 N1 B1 113.8(5) . . ?
B1 N1 Pb1 121.3(4) . . ?
C11 N2 C13 118.9(5) . . ?
C11 N2 B1 108.5(5) . . ?
B1 N2 C13 132.6(5) . . ?
C12 N3 C25 122.4(5) . . ?
C12 N3 B1 108.9(5) . . ?
C25 N3 B1 128.7(5) . . ?
C6 N4 Pb1 126.4(4) . . ?
C6 N4 B2 113.3(5) . . ?
B2 N4 Pb1 120.1(4) . . ?
C37 N5 C39 122.5(5) . . ?
C37 N5 B2 107.8(5) . . ?
C39 N5 B2 128.9(5) . . ?
C38 N6 C51 121.7(5) . . ?
C38 N6 B2 107.9(5) . . ?
C51 N6 B2 129.7(5) . . ?
N1 C1 Fe1 131.4(4) . . ?
N1 C1 C2 125.4(5) . . ?
N1 C1 C5 127.9(5) . . ?
C2 C1 Fe1 69.0(3) . . ?
C2 C1 C5 106.5(5) . . ?
C5 C1 Fe1 68.7(3) . . ?
Fe1 C2 H2 126.1 . . ?
C1 C2 Fe1 70.0(4) . . ?
C1 C2 H2 125.6 . . ?
C1 C2 C3 108.8(6) . . ?
C3 C2 Fe1 69.8(4) . . ?
C3 C2 H2 125.6 . . ?
Fe1 C3 H3 126.6 . . ?
C2 C3 Fe1 68.9(4) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 Fe1 69.7(4) . . ?
C4 C3 C2 107.2(6) . . ?
C4 C3 H3 126.4 . . ?
Fe1 C4 H4 127.0 . . ?
C3 C4 Fe1 69.9(3) . . ?
C3 C4 H4 125.6 . . ?
C5 C4 Fe1 69.2(3) . . ?
C5 C4 C3 108.9(6) . . ?
C5 C4 H4 125.6 . . ?
Fe1 C5 H5 125.7 . . ?
C1 C5 Fe1 70.0(3) . . ?
C1 C5 H5 125.7 . . ?
C4 C5 Fe1 70.2(3) . . ?
C4 C5 C1 108.6(6) . . ?
C4 C5 H5 125.7 . . ?
N4 C6 Fe1 129.7(4) . . ?
N4 C6 C7 129.4(6) . . ?
N4 C6 C10 124.0(6) . . ?
C7 C6 Fe1 68.6(3) . . ?
C10 C6 Fe1 69.1(4) . . ?
C10 C6 C7 106.5(6) . . ?
Fe1 C7 H7 125.4 . . ?
C6 C7 Fe1 70.0(3) . . ?
C6 C7 H7 125.9 . . ?
C8 C7 Fe1 70.3(4) . . ?
C8 C7 C6 108.2(6) . . ?
C8 C7 H7 125.9 . . ?
Fe1 C8 H8 127.3 . . ?
C7 C8 Fe1 69.0(4) . . ?
C7 C8 H8 125.7 . . ?
C9 C8 Fe1 69.6(4) . . ?
C9 C8 C7 108.6(6) . . ?
C9 C8 H8 125.7 . . ?
Fe1 C9 H9 125.8 . . ?
C8 C9 Fe1 70.4(4) . . ?
C8 C9 H9 125.7 . . ?
C8 C9 C10 108.7(6) . . ?
C10 C9 Fe1 69.7(4) . . ?
C10 C9 H9 125.7 . . ?
Fe1 C10 H10 126.5 . . ?
C6 C10 Fe1 69.7(4) . . ?
C6 C10 H10 126.0 . . ?
C9 C10 Fe1 69.3(4) . . ?
C9 C10 C6 108.0(6) . . ?
C9 C10 H10 126.0 . . ?
N2 C11 H11 125.1 . . ?
C12 C11 N2 109.9(5) . . ?
C12 C11 H11 125.1 . . ?
N3 C12 H12 125.4 . . ?
C11 C12 N3 109.1(6) . . ?
C11 C12 H12 125.4 . . ?
C14 C13 N2 119.5(5) . . ?
C14 C13 C18 122.1(6) . . ?
C18 C13 N2 118.4(5) . . ?
C13 C14 C15 117.9(6) . . ?
C13 C14 C19 122.4(6) . . ?
C15 C14 C19 119.6(6) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.5(7) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.5(6) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(6) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 C17 118.1(6) . . ?
C13 C18 C22 121.6(6) . . ?
C17 C18 C22 120.2(6) . . ?
C14 C19 H19 107.9 . . ?
C14 C19 C20 112.8(6) . . ?
C14 C19 C21 111.0(5) . . ?
C20 C19 H19 107.9 . . ?
C20 C19 C21 109.3(5) . . ?
C21 C19 H19 107.9 . . ?
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 C24 111.0(6) . . ?
C23 C22 C18 114.4(6) . . ?
C23 C22 H22 107.4 . . ?
C23 C22 C24 109.1(6) . . ?
C24 C22 H22 107.4 . . ?
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 118.0(6) . . ?
C30 C25 N3 120.1(6) . . ?
C30 C25 C26 121.7(6) . . ?
C25 C26 C27 117.3(7) . . ?
C25 C26 C31 121.7(6) . . ?
C27 C26 C31 120.9(7) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.5(7) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.3 . . ?
C29 C28 C27 121.5(6) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.6(7) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 C29 118.3(7) . . ?
C25 C30 C34 120.4(6) . . ?
C29 C30 C34 121.3(7) . . ?
C26 C31 H31 107.1 . . ?
C26 C31 C32 109.5(6) . . ?
C26 C31 C33 115.8(6) . . ?
C32 C31 H31 107.1 . . ?
C33 C31 H31 107.1 . . ?
C33 C31 C32 109.8(6) . . ?
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 107.5 . . ?
C35 C34 C30 110.4(6) . . ?
C35 C34 H34 107.5 . . ?
C35 C34 C36 110.4(8) . . ?
C36 C34 C30 113.3(7) . . ?
C36 C34 H34 107.5 . . ?
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 125.1 . . ?
C38 C37 N5 109.7(5) . . ?
C38 C37 H37 125.1 . . ?
N6 C38 H38 124.9 . . ?
C37 C38 N6 110.2(6) . . ?
C37 C38 H38 124.9 . . ?
C40 C39 N5 117.6(6) . . ?
C44 C39 N5 120.0(5) . . ?
C44 C39 C40 122.3(6) . . ?
C39 C40 C45 121.1(6) . . ?
C41 C40 C39 118.3(6) . . ?
C41 C40 C45 120.5(6) . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.3(6) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.8(6) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 119.1 . . ?
C42 C43 C44 121.9(7) . . ?
C44 C43 H43 119.1 . . ?
C39 C44 C48 121.8(6) . . ?
C43 C44 C39 117.3(6) . . ?
C43 C44 C48 120.9(6) . . ?
C40 C45 H45 107.6 . . ?
C40 C45 C47 110.6(5) . . ?
C46 C45 C40 113.6(6) . . ?
C46 C45 H45 107.6 . . ?
C46 C45 C47 109.6(5) . . ?
C47 C45 H45 107.6 . . ?
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 108.8 . . ?
C44 C48 C49 111.8(5) . . ?
C44 C48 C50 109.9(5) . . ?
C49 C48 H48 108.8 . . ?
C50 C48 H48 108.8 . . ?
C50 C48 C49 108.7(5) . . ?
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 119.4(6) . . ?
C52 C51 C56 121.0(6) . . ?
C56 C51 N6 119.6(6) . . ?
C51 C52 C57 122.0(6) . . ?
C53 C52 C51 117.9(6) . . ?
C53 C52 C57 120.0(6) . . ?
C52 C53 H53 118.8 . . ?
C54 C53 C52 122.5(7) . . ?
C54 C53 H53 118.8 . . ?
C53 C54 H54 120.4 . . ?
C53 C54 C55 119.3(6) . . ?
C55 C54 H54 120.4 . . ?
C54 C55 H55 119.4 . . ?
C54 C55 C56 121.3(6) . . ?
C56 C55 H55 119.4 . . ?
C51 C56 C60 119.9(6) . . ?
C55 C56 C51 118.0(6) . . ?
C55 C56 C60 122.0(6) . . ?
C52 C57 H57 107.5 . . ?
C52 C57 C58 111.9(6) . . ?
C52 C57 C59 111.8(6) . . ?
C58 C57 H57 107.5 . . ?
C58 C57 C59 110.3(6) . . ?
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 107.1 . . ?
C56 C60 C61 113.7(6) . . ?
C56 C60 C62 110.4(7) . . ?
C61 C60 H60 107.1 . . ?
C62 C60 H60 107.1 . . ?
C62 C60 C61 111.0(7) . . ?
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 . . ?
N1 B1 N2 130.0(6) . . ?
N1 B1 N3 126.4(6) . . ?
N2 B1 N3 103.6(5) . . ?
N4 B2 N5 128.3(6) . . ?
N4 B2 N6 127.3(5) . . ?
N6 B2 N5 104.3(5) . . ?

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
Pb1 N1 C1 Fe1 -7.9(8) . . . . ?
Pb1 N1 C1 C2 -100.1(6) . . . . ?
Pb1 N1 C1 C5 86.2(7) . . . . ?
Pb1 N1 B1 N2 -157.7(6) . . . . ?
Pb1 N1 B1 N3 21.1(9) . . . . ?
Pb1 N4 C6 Fe1 -12.1(8) . . . . ?
Pb1 N4 C6 C7 81.8(7) . . . . ?
Pb1 N4 C6 C10 -102.2(7) . . . . ?
Pb1 N4 B2 N5 -152.6(5) . . . . ?
Pb1 N4 B2 N6 29.4(8) . . . . ?
Fe1 C1 C2 C3 59.3(4) . . . . ?
Fe1 C1 C5 C4 -59.8(4) . . . . ?
Fe1 C2 C3 C4 59.4(4) . . . . ?
Fe1 C3 C4 C5 58.3(4) . . . . ?
Fe1 C4 C5 C1 59.7(4) . . . . ?
Fe1 C6 C7 C8 -60.1(4) . . . . ?
Fe1 C6 C10 C9 59.0(4) . . . . ?
Fe1 C7 C8 C9 -58.4(5) . . . . ?
Fe1 C8 C9 C10 -59.4(5) . . . . ?
Fe1 C9 C10 C6 -59.2(4) . . . . ?
N1 C1 C2 Fe1 126.6(6) . . . . ?
N1 C1 C2 C3 -174.2(5) . . . . ?
N1 C1 C5 Fe1 -126.6(6) . . . . ?
N1 C1 C5 C4 173.6(6) . . . . ?
N2 C11 C12 N3 0.9(8) . . . . ?
N2 C13 C14 C15 -177.4(5) . . . . ?
N2 C13 C14 C19 -0.9(9) . . . . ?
N2 C13 C18 C17 178.5(5) . . . . ?
N2 C13 C18 C22 0.0(9) . . . . ?
N3 C25 C26 C27 -175.2(6) . . . . ?
N3 C25 C26 C31 7.3(9) . . . . ?
N3 C25 C30 C29 176.1(6) . . . . ?
N3 C25 C30 C34 -2.9(9) . . . . ?
N4 C6 C7 Fe1 -124.5(7) . . . . ?
N4 C6 C7 C8 175.4(6) . . . . ?
N4 C6 C10 Fe1 124.6(6) . . . . ?
N4 C6 C10 C9 -176.4(6) . . . . ?
N5 C37 C38 N6 0.8(8) . . . . ?
N5 C39 C40 C41 -174.8(5) . . . . ?
N5 C39 C40 C45 6.9(8) . . . . ?
N5 C39 C44 C43 175.0(5) . . . . ?
N5 C39 C44 C48 -6.0(8) . . . . ?
N6 C51 C52 C53 -179.7(6) . . . . ?
N6 C51 C52 C57 1.5(9) . . . . ?
N6 C51 C56 C55 -179.6(6) . . . . ?
N6 C51 C56 C60 1.3(9) . . . . ?
C1 N1 B1 N2 25.5(10) . . . . ?
C1 N1 B1 N3 -155.7(6) . . . . ?
C1 C2 C3 Fe1 -59.4(4) . . . . ?
C1 C2 C3 C4 0.0(7) . . . . ?
C2 C1 C5 Fe1 58.8(4) . . . . ?
C2 C1 C5 C4 -1.0(7) . . . . ?
C2 C3 C4 Fe1 -58.9(4) . . . . ?
C2 C3 C4 C5 -0.6(7) . . . . ?
C3 C4 C5 Fe1 -58.7(4) . . . . ?
C3 C4 C5 C1 1.0(7) . . . . ?
C5 C1 C2 Fe1 -58.6(4) . . . . ?
C5 C1 C2 C3 0.6(7) . . . . ?
C6 N4 B2 N5 31.5(9) . . . . ?
C6 N4 B2 N6 -146.5(6) . . . . ?
C6 C7 C8 Fe1 60.0(4) . . . . ?
C6 C7 C8 C9 1.5(7) . . . . ?
C7 C6 C10 Fe1 -58.6(4) . . . . ?
C7 C6 C10 C9 0.4(7) . . . . ?
C7 C8 C9 Fe1 58.1(5) . . . . ?
C7 C8 C9 C10 -1.3(7) . . . . ?
C8 C9 C10 Fe1 59.8(5) . . . . ?
C8 C9 C10 C6 0.6(7) . . . . ?
C10 C6 C7 Fe1 59.0(4) . . . . ?
C10 C6 C7 C8 -1.1(7) . . . . ?
C11 N2 C13 C14 73.0(7) . . . . ?
C11 N2 C13 C18 -105.1(7) . . . . ?
C11 N2 B1 N1 -179.2(7) . . . . ?
C11 N2 B1 N3 1.8(7) . . . . ?
C12 N3 C25 C26 -111.4(7) . . . . ?
C12 N3 C25 C30 71.8(8) . . . . ?
C12 N3 B1 N1 179.7(6) . . . . ?
C12 N3 B1 N2 -1.3(7) . . . . ?
C13 N2 C11 C12 179.1(6) . . . . ?
C13 N2 B1 N1 -0.2(12) . . . . ?
C13 N2 B1 N3 -179.2(6) . . . . ?
C13 C14 C15 C16 -0.9(9) . . . . ?
C13 C14 C19 C20 135.6(6) . . . . ?
C13 C14 C19 C21 -101.3(7) . . . . ?
C13 C18 C22 C23 -156.6(6) . . . . ?
C13 C18 C22 C24 79.5(8) . . . . ?
C14 C13 C18 C17 0.5(9) . . . . ?
C14 C13 C18 C22 -178.1(6) . . . . ?
C14 C15 C16 C17 0.1(10) . . . . ?
C15 C14 C19 C20 -47.9(8) . . . . ?
C15 C14 C19 C21 75.1(8) . . . . ?
C15 C16 C17 C18 1.0(10) . . . . ?
C16 C17 C18 C13 -1.2(9) . . . . ?
C16 C17 C18 C22 177.3(6) . . . . ?
C17 C18 C22 C23 24.9(9) . . . . ?
C17 C18 C22 C24 -99.0(7) . . . . ?
C18 C13 C14 C15 0.6(9) . . . . ?
C18 C13 C14 C19 177.1(6) . . . . ?
C19 C14 C15 C16 -177.5(6) . . . . ?
C25 N3 C12 C11 -179.6(6) . . . . ?
C25 N3 B1 N1 -0.5(11) . . . . ?
C25 N3 B1 N2 178.5(6) . . . . ?
C25 C26 C27 C28 -0.8(10) . . . . ?
C25 C26 C31 C32 74.6(8) . . . . ?
C25 C26 C31 C33 -160.6(7) . . . . ?
C25 C30 C34 C35 83.1(8) . . . . ?
C25 C30 C34 C36 -152.5(8) . . . . ?
C26 C25 C30 C29 -0.5(10) . . . . ?
C26 C25 C30 C34 -179.5(6) . . . . ?
C26 C27 C28 C29 -1.0(11) . . . . ?
C27 C26 C31 C32 -102.9(7) . . . . ?
C27 C26 C31 C33 21.9(9) . . . . ?
C27 C28 C29 C30 2.1(11) . . . . ?
C28 C29 C30 C25 -1.3(10) . . . . ?
C28 C29 C30 C34 177.7(6) . . . . ?
C29 C30 C34 C35 -95.9(8) . . . . ?
C29 C30 C34 C36 28.5(10) . . . . ?
C30 C25 C26 C27 1.5(9) . . . . ?
C30 C25 C26 C31 -176.0(6) . . . . ?
C31 C26 C27 C28 176.8(6) . . . . ?
C37 N5 C39 C40 -107.9(7) . . . . ?
C37 N5 C39 C44 74.2(7) . . . . ?
C37 N5 B2 N4 -176.4(6) . . . . ?
C37 N5 B2 N6 2.1(6) . . . . ?
C38 N6 C51 C52 66.2(8) . . . . ?
C38 N6 C51 C56 -115.1(7) . . . . ?
C38 N6 B2 N4 176.9(6) . . . . ?
C38 N6 B2 N5 -1.6(6) . . . . ?
C39 N5 C37 C38 168.9(6) . . . . ?
C39 N5 B2 N4 13.7(10) . . . . ?
C39 N5 B2 N6 -167.8(5) . . . . ?
C39 C40 C41 C42 -1.0(9) . . . . ?
C39 C40 C45 C46 -161.6(6) . . . . ?
C39 C40 C45 C47 74.7(7) . . . . ?
C39 C44 C48 C49 135.6(6) . . . . ?
C39 C44 C48 C50 -103.6(7) . . . . ?
C40 C39 C44 C43 -2.8(8) . . . . ?
C40 C39 C44 C48 176.1(5) . . . . ?
C40 C41 C42 C43 -1.1(9) . . . . ?
C41 C40 C45 C46 20.2(8) . . . . ?
C41 C40 C45 C47 -103.5(7) . . . . ?
C41 C42 C43 C44 1.4(10) . . . . ?
C42 C43 C44 C39 0.6(9) . . . . ?
C42 C43 C44 C48 -178.4(6) . . . . ?
C43 C44 C48 C49 -45.5(8) . . . . ?
C43 C44 C48 C50 75.4(7) . . . . ?
C44 C39 C40 C41 3.1(9) . . . . ?
C44 C39 C40 C45 -175.2(5) . . . . ?
C45 C40 C41 C42 177.3(6) . . . . ?
C51 N6 C38 C37 -170.7(6) . . . . ?
C51 N6 B2 N4 -12.8(10) . . . . ?
C51 N6 B2 N5 168.7(6) . . . . ?
C51 C52 C53 C54 -0.9(10) . . . . ?
C51 C52 C57 C58 118.4(7) . . . . ?
C51 C52 C57 C59 -117.3(7) . . . . ?
C51 C56 C60 C61 -155.1(7) . . . . ?
C51 C56 C60 C62 79.3(8) . . . . ?
C52 C51 C56 C55 -0.9(9) . . . . ?
C52 C51 C56 C60 179.9(6) . . . . ?
C52 C53 C54 C55 -0.6(11) . . . . ?
C53 C52 C57 C58 -60.4(8) . . . . ?
C53 C52 C57 C59 63.9(9) . . . . ?
C53 C54 C55 C56 1.3(11) . . . . ?
C54 C55 C56 C51 -0.6(10) . . . . ?
C54 C55 C56 C60 178.5(7) . . . . ?
C55 C56 C60 C61 25.8(10) . . . . ?
C55 C56 C60 C62 -99.7(8) . . . . ?
C56 C51 C52 C53 1.7(9) . . . . ?
C56 C51 C52 C57 -177.2(6) . . . . ?
C57 C52 C53 C54 178.0(6) . . . . ?
B1 N1 C1 Fe1 168.8(5) . . . . ?
B1 N1 C1 C2 76.6(7) . . . . ?
B1 N1 C1 C5 -97.1(7) . . . . ?
B1 N2 C11 C12 -1.8(8) . . . . ?
B1 N2 C13 C14 -105.9(8) . . . . ?
B1 N2 C13 C18 76.0(9) . . . . ?
B1 N3 C12 C11 0.3(8) . . . . ?
B1 N3 C25 C26 68.8(9) . . . . ?
B1 N3 C25 C30 -108.0(8) . . . . ?
B2 N4 C6 Fe1 163.5(5) . . . . ?
B2 N4 C6 C7 -102.6(7) . . . . ?
B2 N4 C6 C10 73.4(7) . . . . ?
B2 N5 C37 C38 -1.8(7) . . . . ?
B2 N5 C39 C40 60.7(8) . . . . ?
B2 N5 C39 C44 -117.2(7) . . . . ?
B2 N6 C38 C37 0.5(7) . . . . ?
B2 N6 C51 C52 -103.0(8) . . . . ?
B2 N6 C51 C56 75.7(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sv1135
_database_code_depnum_ccdc_archive 'CCDC 2289083'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel
Germany
;
_audit_update_record             
;
2023-08-16 deposited with the CCDC.	2023-09-26 downloaded from the CCDC.
;
_audit_creation_date             2023-03-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H80 B2 Fe Ge N6'
_chemical_formula_sum            'C62 H80 B2 Fe Ge N6'
_chemical_formula_weight         1059.38
_chemical_melting_point          ?
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'
Ge Ge -1.0885 0.8855 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.4144(11)
_cell_length_b                   21.9544(8)
_cell_length_c                   14.6481(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.662(4)
_cell_angle_gamma                90
_cell_volume                     6351.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15216
_cell_measurement_temperature    100
_cell_measurement_theta_max      70.59
_cell_measurement_theta_min      3.01
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.704
_exptl_absorpt_correction_T_max  0.9148
_exptl_absorpt_correction_T_min  0.6405
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2248
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0180
-1 0 0 0.0150
2 6 -3 0.0440
-2 -6 3 0.0670
1 -6 -5 0.0900
-1 3 4 0.0750

_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.033
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_av_unetI/netI     0.1105
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23235
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         68.993
_diffrn_reflns_theta_min         3.010
_diffrn_ambient_temperature      100
_diffrn_detector                 'imaging plate area detector'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
 799 frames, detector distance = 40 mm
;
_diffrn_measurement_device       '4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADI VARI'
_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_source                   'sealed x-ray tube'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_target            Cu
_diffrn_source_type              'Genix Cu 3D HF'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6495
_reflns_number_total             11270
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         11270
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1347
_refine_ls_R_factor_gt           0.0748
_refine_ls_restrained_S_all      1.035
_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)+(0.1064P)²+2.4197P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1752
_refine_ls_wR_factor_ref         0.2146
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C19(H19), C22(H22), C31(H31), C34(H34), C45(H45), C48(H48), C57(H57), C60(H60)
2.b 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)
2.c 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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ge1 Ge 0.31481(4) 0.47939(3) 0.69712(4) 0.02885(19) Uani 1 1 d . . . . .
Fe1 Fe 0.13250(5) 0.51716(4) 0.56579(6) 0.0271(2) Uani 1 1 d . . . . .
N1 N 0.2865(3) 0.52691(19) 0.5893(3) 0.0270(10) Uani 1 1 d . . . . .
C1 C 0.2204(3) 0.5430(2) 0.5368(4) 0.0267(12) Uani 1 1 d . . . . .
B1 B 0.3432(4) 0.5411(3) 0.5508(4) 0.0263(14) Uani 1 1 d . . . . .
N2 N 0.2367(2) 0.45357(19) 0.7288(3) 0.0259(10) Uani 1 1 d . . . . .
C2 C 0.1784(3) 0.5100(2) 0.4580(4) 0.0301(13) Uani 1 1 d . . . . .
H2 H 0.1903 0.4735 0.4314 0.036 Uiso 1 1 calc R U . . .
B2 B 0.2526(4) 0.4203(3) 0.8175(4) 0.0253(13) Uani 1 1 d . . . . .
N3 N 0.3566(2) 0.51960(18) 0.4638(3) 0.0258(10) Uani 1 1 d . . . . .
C3 C 0.1156(3) 0.5422(3) 0.4271(4) 0.0347(14) Uani 1 1 d . . . . .
H3 H 0.0784 0.5305 0.3769 0.042 Uiso 1 1 calc R U . . .
N4 N 0.4032(2) 0.57609(18) 0.5961(3) 0.0249(10) Uani 1 1 d . . . . .
C4 C 0.1188(3) 0.5948(3) 0.4850(4) 0.0377(14) Uani 1 1 d . . . . .
H4 H 0.0842 0.6245 0.4796 0.045 Uiso 1 1 calc R U . . .
N5 N 0.2910(3) 0.36547(18) 0.8381(3) 0.0276(10) Uani 1 1 d . . . . .
C5 C 0.1827(3) 0.5951(2) 0.5524(4) 0.0303(13) Uani 1 1 d . . . . .
H5 H 0.1979 0.6250 0.5999 0.036 Uiso 1 1 calc R U . . .
N6 N 0.2411(3) 0.43891(18) 0.9067(3) 0.0285(10) Uani 1 1 d . . . . .
C6 C 0.1682(3) 0.4670(2) 0.6838(4) 0.0322(13) Uani 1 1 d . . . . .
C7 C 0.1254(3) 0.4303(2) 0.6103(4) 0.0316(13) Uani 1 1 d . . . . .
H7 H 0.1387 0.3944 0.5837 0.038 Uiso 1 1 calc R U . . .
C8 C 0.0598(3) 0.4575(2) 0.5848(4) 0.0319(13) Uani 1 1 d . . . . .
H8 H 0.0219 0.4428 0.5383 0.038 Uiso 1 1 calc R U . . .
C9 C 0.0611(3) 0.5101(3) 0.6407(4) 0.0315(13) Uani 1 1 d . . . . .
H9 H 0.0243 0.5371 0.6373 0.038 Uiso 1 1 calc R U . . .
C10 C 0.1275(3) 0.5159(2) 0.7036(3) 0.0272(12) Uani 1 1 d . . . . .
H10 H 0.1417 0.5467 0.7499 0.033 Uiso 1 1 calc R U . . .
C11 C 0.4207(3) 0.5403(2) 0.4602(4) 0.0294(13) Uani 1 1 d . . . . .
H11 H 0.4415 0.5324 0.4102 0.035 Uiso 1 1 calc R U . . .
C12 C 0.4484(3) 0.5729(2) 0.5374(4) 0.0334(14) Uani 1 1 d . . . . .
H12 H 0.4920 0.5912 0.5508 0.040 Uiso 1 1 calc R U . . .
C13 C 0.3134(3) 0.4888(2) 0.3842(4) 0.0256(12) Uani 1 1 d . . . . .
C14 C 0.2769(3) 0.5238(2) 0.3088(4) 0.0294(13) Uani 1 1 d . . . . .
C15 C 0.2375(3) 0.4942(3) 0.2306(4) 0.0357(14) Uani 1 1 d . . . . .
H15 H 0.2135 0.5173 0.1778 0.043 Uiso 1 1 calc R U . . .
C16 C 0.2329(4) 0.4314(3) 0.2286(4) 0.0415(16) Uani 1 1 d . . . . .
H16 H 0.2061 0.4115 0.1744 0.050 Uiso 1 1 calc R U . . .
C17 C 0.2672(3) 0.3976(3) 0.3052(4) 0.0352(14) Uani 1 1 d . . . . .
H17 H 0.2627 0.3545 0.3036 0.042 Uiso 1 1 calc R U . . .
C18 C 0.3083(3) 0.4252(2) 0.3850(4) 0.0284(12) Uani 1 1 d . . . . .
C19 C 0.2807(4) 0.5932(2) 0.3109(4) 0.0357(15) Uani 1 1 d . . . . .
H19 H 0.3011 0.6061 0.3775 0.043 Uiso 1 1 calc R U . . .
C20 C 0.3253(5) 0.6165(3) 0.2511(6) 0.062(2) Uani 1 1 d . . . . .
H20A H 0.3720 0.6035 0.2784 0.093 Uiso 1 1 calc R U . . .
H20B H 0.3232 0.6611 0.2488 0.093 Uiso 1 1 calc R U . . .
H20C H 0.3095 0.6001 0.1870 0.093 Uiso 1 1 calc R U . . .
C21 C 0.2112(4) 0.6229(3) 0.2782(5) 0.055(2) Uani 1 1 d . . . . .
H21A H 0.1914 0.6129 0.2117 0.083 Uiso 1 1 calc R U . . .
H21B H 0.2159 0.6672 0.2852 0.083 Uiso 1 1 calc R U . . .
H21C H 0.1817 0.6078 0.3165 0.083 Uiso 1 1 calc R U . . .
C22 C 0.3421(3) 0.3872(2) 0.4699(4) 0.0320(13) Uani 1 1 d . . . . .
H22 H 0.3748 0.4136 0.5155 0.038 Uiso 1 1 calc R U . . .
C23 C 0.3815(4) 0.3326(3) 0.4432(5) 0.0431(16) Uani 1 1 d . . . . .
H23A H 0.3493 0.3027 0.4075 0.065 Uiso 1 1 calc R U . . .
H23B H 0.4089 0.3136 0.5007 0.065 Uiso 1 1 calc R U . . .
H23C H 0.4110 0.3470 0.4044 0.065 Uiso 1 1 calc R U . . .
C24 C 0.2891(4) 0.3630(3) 0.5190(4) 0.0388(15) Uani 1 1 d . . . . .
H24A H 0.2628 0.3972 0.5344 0.058 Uiso 1 1 calc R U . . .
H24B H 0.3120 0.3418 0.5772 0.058 Uiso 1 1 calc R U . . .
H24C H 0.2586 0.3347 0.4769 0.058 Uiso 1 1 calc R U . . .
C25 C 0.4139(3) 0.6182(2) 0.6725(4) 0.0271(12) Uani 1 1 d . . . . .
C26 C 0.3794(3) 0.6752(2) 0.6565(4) 0.0300(13) Uani 1 1 d . . . . .
C27 C 0.3953(3) 0.7183(2) 0.7280(4) 0.0344(14) Uani 1 1 d . . . . .
H27 H 0.3734 0.7568 0.7188 0.041 Uiso 1 1 calc R U . . .
C28 C 0.4426(3) 0.7067(2) 0.8128(4) 0.0358(15) Uani 1 1 d . . . . .
H28 H 0.4524 0.7369 0.8608 0.043 Uiso 1 1 calc R U . . .
C29 C 0.4749(3) 0.6516(2) 0.8270(4) 0.0324(14) Uani 1 1 d . . . . .
H29 H 0.5071 0.6441 0.8852 0.039 Uiso 1 1 calc R U . . .
C30 C 0.4619(3) 0.6064(2) 0.7586(4) 0.0286(12) Uani 1 1 d . . . . .
C31 C 0.3290(3) 0.6898(2) 0.5649(4) 0.0355(14) Uani 1 1 d . . . . .
H31 H 0.3064 0.6507 0.5395 0.043 Uiso 1 1 calc R U . . .
C32 C 0.2731(4) 0.7343(3) 0.5751(5) 0.0448(17) Uani 1 1 d . . . . .
H32A H 0.2574 0.7234 0.6309 0.067 Uiso 1 1 calc R U . . .
H32B H 0.2351 0.7319 0.5188 0.067 Uiso 1 1 calc R U . . .
H32C H 0.2911 0.7759 0.5820 0.067 Uiso 1 1 calc R U . . .
C33 C 0.3633(3) 0.7150(3) 0.4912(4) 0.0367(14) Uani 1 1 d . . . . .
H33A H 0.3860 0.7535 0.5139 0.055 Uiso 1 1 calc R U . . .
H33B H 0.3291 0.7220 0.4318 0.055 Uiso 1 1 calc R U . . .
H33C H 0.3968 0.6855 0.4808 0.055 Uiso 1 1 calc R U . . .
C34 C 0.4980(3) 0.5450(2) 0.7781(4) 0.0338(13) Uani 1 1 d . . . . .
H34 H 0.4762 0.5162 0.7265 0.041 Uiso 1 1 calc R U . . .
C35 C 0.4910(3) 0.5187(3) 0.8722(4) 0.0364(13) Uani 1 1 d . . . . .
H35A H 0.5132 0.5459 0.9238 0.055 Uiso 1 1 calc R U . . .
H35B H 0.5123 0.4784 0.8821 0.055 Uiso 1 1 calc R U . . .
H35C H 0.4429 0.5150 0.8707 0.055 Uiso 1 1 calc R U . . .
C36 C 0.5729(3) 0.5513(3) 0.7785(5) 0.0414(15) Uani 1 1 d . . . . .
H36A H 0.5765 0.5649 0.7163 0.062 Uiso 1 1 calc R U . . .
H36B H 0.5954 0.5118 0.7934 0.062 Uiso 1 1 calc R U . . .
H36C H 0.5945 0.5812 0.8263 0.062 Uiso 1 1 calc R U . . .
C37 C 0.3027(3) 0.3536(2) 0.9355(4) 0.0316(13) Uani 1 1 d . . . . .
H37 H 0.3277 0.3201 0.9676 0.038 Uiso 1 1 calc R U . . .
C38 C 0.2736(3) 0.3964(2) 0.9753(4) 0.0305(13) Uani 1 1 d . . . . .
H38 H 0.2745 0.3982 1.0404 0.037 Uiso 1 1 calc R U . . .
C39 C 0.3046(3) 0.3186(2) 0.7767(4) 0.0298(13) Uani 1 1 d . . . . .
C40 C 0.2504(3) 0.2823(2) 0.7263(4) 0.0300(13) Uani 1 1 d . . . . .
C41 C 0.2653(3) 0.2348(2) 0.6719(4) 0.0347(14) Uani 1 1 d . . . . .
H41 H 0.2294 0.2109 0.6354 0.042 Uiso 1 1 calc R U . . .
C42 C 0.3310(3) 0.2217(2) 0.6695(4) 0.0336(14) Uani 1 1 d . . . . .
H42 H 0.3401 0.1882 0.6336 0.040 Uiso 1 1 calc R U . . .
C43 C 0.3832(4) 0.2574(2) 0.7193(4) 0.0351(14) Uani 1 1 d . . . . .
H43 H 0.4283 0.2483 0.7174 0.042 Uiso 1 1 calc R U . . .
C44 C 0.3710(3) 0.3071(2) 0.7728(4) 0.0277(12) Uani 1 1 d . . . . .
C45 C 0.1786(3) 0.2928(2) 0.7341(4) 0.0334(14) Uani 1 1 d . . . . .
H45 H 0.1722 0.3377 0.7388 0.040 Uiso 1 1 calc R U . . .
C46 C 0.1243(4) 0.2699(3) 0.6487(5) 0.0447(16) Uani 1 1 d . . . . .
H46A H 0.1348 0.2842 0.5906 0.067 Uiso 1 1 calc R U . . .
H46B H 0.0800 0.2857 0.6517 0.067 Uiso 1 1 calc R U . . .
H46C H 0.1234 0.2253 0.6491 0.067 Uiso 1 1 calc R U . . .
C47 C 0.1669(4) 0.2636(3) 0.8245(5) 0.0497(18) Uani 1 1 d . . . . .
H47A H 0.1734 0.2194 0.8225 0.075 Uiso 1 1 calc R U . . .
H47B H 0.1206 0.2722 0.8286 0.075 Uiso 1 1 calc R U . . .
H47C H 0.1992 0.2806 0.8798 0.075 Uiso 1 1 calc R U . . .
C48 C 0.4313(3) 0.3458(2) 0.8240(4) 0.0328(13) Uani 1 1 d . . . . .
H48 H 0.4135 0.3829 0.8490 0.039 Uiso 1 1 calc R U . . .
C49 C 0.4752(4) 0.3109(3) 0.9074(5) 0.0439(16) Uani 1 1 d . . . . .
H49A H 0.4480 0.3001 0.9514 0.066 Uiso 1 1 calc R U . . .
H49B H 0.5134 0.3364 0.9398 0.066 Uiso 1 1 calc R U . . .
H49C H 0.4923 0.2737 0.8846 0.066 Uiso 1 1 calc R U . . .
C50 C 0.4734(4) 0.3663(3) 0.7572(5) 0.0417(16) Uani 1 1 d . . . . .
H50A H 0.4916 0.3305 0.7319 0.063 Uiso 1 1 calc R U . . .
H50B H 0.5109 0.3919 0.7915 0.063 Uiso 1 1 calc R U . . .
H50C H 0.4449 0.3897 0.7050 0.063 Uiso 1 1 calc R U . . .
C51 C 0.2022(3) 0.4883(2) 0.9299(4) 0.0265(12) Uani 1 1 d . . . . .
C52 C 0.2294(3) 0.5475(3) 0.9410(4) 0.0325(13) Uani 1 1 d . . . . .
C53 C 0.1917(4) 0.5935(3) 0.9704(4) 0.0386(15) Uani 1 1 d . . . . .
H53 H 0.2093 0.6337 0.9794 0.046 Uiso 1 1 calc R U . . .
C54 C 0.1295(4) 0.5810(3) 0.9862(5) 0.0460(17) Uani 1 1 d . . . . .
H54 H 0.1051 0.6126 1.0073 0.055 Uiso 1 1 calc R U . . .
C55 C 0.1019(4) 0.5231(3) 0.9719(5) 0.0421(15) Uani 1 1 d . . . . .
H55 H 0.0585 0.5154 0.9820 0.050 Uiso 1 1 calc R U . . .
C56 C 0.1379(3) 0.4760(3) 0.9427(4) 0.0361(14) Uani 1 1 d . . . . .
C57 C 0.2970(3) 0.5621(3) 0.9210(4) 0.0350(14) Uani 1 1 d . . . . .
H57 H 0.3141 0.5240 0.8975 0.042 Uiso 1 1 calc R U . . .
C58 C 0.3500(4) 0.5827(3) 1.0089(4) 0.0434(16) Uani 1 1 d . . . . .
H58A H 0.3345 0.6200 1.0336 0.065 Uiso 1 1 calc R U . . .
H58B H 0.3929 0.5906 0.9926 0.065 Uiso 1 1 calc R U . . .
H58C H 0.3567 0.5506 1.0570 0.065 Uiso 1 1 calc R U . . .
C59 C 0.2893(4) 0.6106(3) 0.8430(5) 0.0435(16) Uani 1 1 d . . . . .
H59A H 0.2554 0.5970 0.7866 0.065 Uiso 1 1 calc R U . . .
H59B H 0.3328 0.6164 0.8275 0.065 Uiso 1 1 calc R U . . .
H59C H 0.2748 0.6491 0.8653 0.065 Uiso 1 1 calc R U . . .
C60 C 0.1039(4) 0.4133(3) 0.9204(6) 0.0496(18) Uani 1 1 d . . . . .
H60 H 0.1375 0.3858 0.9022 0.060 Uiso 1 1 calc R U . . .
C61 C 0.0416(6) 0.4150(5) 0.8378(5) 0.099(4) Uani 1 1 d . . . . .
H61A H 0.0056 0.4381 0.8555 0.148 Uiso 1 1 calc R U . . .
H61B H 0.0260 0.3733 0.8208 0.148 Uiso 1 1 calc R U . . .
H61C H 0.0529 0.4346 0.7837 0.148 Uiso 1 1 calc R U . . .
C62 C 0.0850(6) 0.3846(4) 1.0021(6) 0.094(4) Uani 1 1 d . . . . .
H62A H 0.1261 0.3748 1.0510 0.141 Uiso 1 1 calc R U . . .
H62B H 0.0593 0.3472 0.9814 0.141 Uiso 1 1 calc R U . . .
H62C H 0.0571 0.4129 1.0277 0.141 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ge1 N1 1.859(4) . ?
Ge1 N2 1.858(4) . ?
Fe1 C1 2.027(6) . ?
Fe1 C2 2.035(5) . ?
Fe1 C3 2.047(6) . ?
Fe1 C4 2.053(6) . ?
Fe1 C5 2.029(5) . ?
Fe1 C6 2.023(6) . ?
Fe1 C7 2.032(5) . ?
Fe1 C8 2.050(6) . ?
Fe1 C9 2.039(6) . ?
Fe1 C10 2.047(5) . ?
N1 C1 1.417(8) . ?
N1 B1 1.445(7) . ?
C1 C2 1.446(8) . ?
C1 C5 1.429(8) . ?
B1 N3 1.448(7) . ?
B1 N4 1.455(8) . ?
N2 B2 1.455(7) . ?
N2 C6 1.419(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.433(9) . ?
B2 N5 1.425(8) . ?
B2 N6 1.443(7) . ?
N3 C11 1.400(7) . ?
N3 C13 1.440(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.424(9) . ?
N4 C12 1.414(7) . ?
N4 C25 1.425(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.424(9) . ?
N5 C37 1.409(7) . ?
N5 C39 1.440(6) . ?
C5 H5 0.9500 . ?
N6 C38 1.408(7) . ?
N6 C51 1.434(7) . ?
C6 C7 1.447(8) . ?
C6 C10 1.431(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.426(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.410(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.438(8) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.336(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(8) . ?
C13 C18 1.399(7) . ?
C14 C15 1.383(8) . ?
C14 C19 1.524(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(8) . ?
C18 C22 1.512(8) . ?
C19 H19 1.0000 . ?
C19 C20 1.503(9) . ?
C19 C21 1.525(10) . ?
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 1.547(8) . ?
C22 C24 1.538(8) . ?
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 1.427(7) . ?
C25 C30 1.411(8) . ?
C26 C27 1.387(8) . ?
C26 C31 1.504(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.368(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(8) . ?
C30 C34 1.530(8) . ?
C31 H31 1.0000 . ?
C31 C32 1.537(8) . ?
C31 C33 1.532(8) . ?
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 1.534(8) . ?
C34 C36 1.532(9) . ?
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 1.324(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.411(8) . ?
C39 C44 1.393(8) . ?
C40 C41 1.392(8) . ?
C40 C45 1.517(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.373(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.401(7) . ?
C44 C48 1.528(8) . ?
C45 H45 1.0000 . ?
C45 C46 1.531(9) . ?
C45 C47 1.543(8) . ?
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 1.525(9) . ?
C48 C50 1.526(8) . ?
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 1.407(8) . ?
C51 C56 1.398(8) . ?
C52 C53 1.401(8) . ?
C52 C57 1.517(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.375(9) . ?
C54 H54 0.9500 . ?
C54 C55 1.386(9) . ?
C55 H55 0.9500 . ?
C55 C56 1.397(8) . ?
C56 C60 1.538(9) . ?
C57 H57 1.0000 . ?
C57 C58 1.526(9) . ?
C57 C59 1.540(8) . ?
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 1.518(13) . ?
C60 C62 1.487(10) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?

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
N2 Ge1 N1 106.3(2) . . ?
C1 Fe1 C2 41.7(2) . . ?
C1 Fe1 C3 69.7(2) . . ?
C1 Fe1 C4 69.3(2) . . ?
C1 Fe1 C5 41.3(2) . . ?
C1 Fe1 C7 117.9(2) . . ?
C1 Fe1 C8 156.5(2) . . ?
C1 Fe1 C9 157.7(2) . . ?
C1 Fe1 C10 118.6(2) . . ?
C2 Fe1 C3 41.1(2) . . ?
C2 Fe1 C4 68.9(2) . . ?
C2 Fe1 C8 123.2(2) . . ?
C2 Fe1 C9 160.5(2) . . ?
C2 Fe1 C10 155.7(2) . . ?
C3 Fe1 C4 40.6(2) . . ?
C3 Fe1 C8 111.1(2) . . ?
C3 Fe1 C10 160.7(2) . . ?
C5 Fe1 C2 69.3(2) . . ?
C5 Fe1 C3 68.9(2) . . ?
C5 Fe1 C4 40.8(2) . . ?
C5 Fe1 C7 154.3(3) . . ?
C5 Fe1 C8 162.2(2) . . ?
C5 Fe1 C9 124.3(2) . . ?
C5 Fe1 C10 105.0(2) . . ?
C6 Fe1 C1 100.7(2) . . ?
C6 Fe1 C2 118.9(2) . . ?
C6 Fe1 C3 158.0(2) . . ?
C6 Fe1 C4 155.7(3) . . ?
C6 Fe1 C5 117.4(3) . . ?
C6 Fe1 C7 41.8(2) . . ?
C6 Fe1 C8 69.7(2) . . ?
C6 Fe1 C9 69.6(2) . . ?
C6 Fe1 C10 41.2(2) . . ?
C7 Fe1 C2 105.1(2) . . ?
C7 Fe1 C3 124.3(2) . . ?
C7 Fe1 C4 162.4(3) . . ?
C7 Fe1 C8 40.9(2) . . ?
C7 Fe1 C9 68.7(2) . . ?
C7 Fe1 C10 69.2(2) . . ?
C8 Fe1 C4 127.6(3) . . ?
C9 Fe1 C3 126.2(3) . . ?
C9 Fe1 C4 111.2(2) . . ?
C9 Fe1 C8 40.3(2) . . ?
C9 Fe1 C10 41.2(2) . . ?
C10 Fe1 C4 123.1(2) . . ?
C10 Fe1 C8 68.8(2) . . ?
C1 N1 Ge1 130.5(3) . . ?
C1 N1 B1 118.8(4) . . ?
B1 N1 Ge1 110.1(4) . . ?
N1 C1 Fe1 126.0(3) . . ?
N1 C1 C2 126.8(5) . . ?
N1 C1 C5 126.1(5) . . ?
C2 C1 Fe1 69.5(3) . . ?
C5 C1 Fe1 69.5(3) . . ?
C5 C1 C2 107.1(5) . . ?
N1 B1 N3 128.4(5) . . ?
N1 B1 N4 127.0(5) . . ?
N3 B1 N4 104.4(5) . . ?
B2 N2 Ge1 111.4(4) . . ?
C6 N2 Ge1 128.9(3) . . ?
C6 N2 B2 119.4(4) . . ?
Fe1 C2 H2 126.8 . . ?
C1 C2 Fe1 68.8(3) . . ?
C1 C2 H2 126.0 . . ?
C3 C2 Fe1 69.9(3) . . ?
C3 C2 C1 107.9(5) . . ?
C3 C2 H2 126.0 . . ?
N5 B2 N2 126.8(5) . . ?
N5 B2 N6 104.8(4) . . ?
N6 B2 N2 128.0(5) . . ?
C11 N3 B1 108.3(5) . . ?
C11 N3 C13 120.5(4) . . ?
C13 N3 B1 130.8(5) . . ?
Fe1 C3 H3 126.7 . . ?
C2 C3 Fe1 69.0(3) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 Fe1 69.9(3) . . ?
C4 C3 C2 108.1(6) . . ?
C4 C3 H3 126.0 . . ?
C12 N4 B1 107.5(4) . . ?
C12 N4 C25 121.0(4) . . ?
C25 N4 B1 130.1(4) . . ?
Fe1 C4 H4 127.5 . . ?
C3 C4 Fe1 69.5(3) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 Fe1 68.7(3) . . ?
C5 C4 C3 108.2(5) . . ?
C5 C4 H4 125.9 . . ?
B2 N5 C39 130.9(5) . . ?
C37 N5 B2 108.3(4) . . ?
C37 N5 C39 119.3(4) . . ?
Fe1 C5 H5 126.2 . . ?
C1 C5 Fe1 69.3(3) . . ?
C1 C5 H5 125.6 . . ?
C4 C5 Fe1 70.5(3) . . ?
C4 C5 C1 108.8(5) . . ?
C4 C5 H5 125.6 . . ?
C38 N6 B2 107.6(4) . . ?
C38 N6 C51 121.3(4) . . ?
C51 N6 B2 131.0(4) . . ?
N2 C6 Fe1 127.6(4) . . ?
N2 C6 C7 124.7(5) . . ?
N2 C6 C10 128.1(5) . . ?
C7 C6 Fe1 69.4(3) . . ?
C10 C6 Fe1 70.3(3) . . ?
C10 C6 C7 107.2(5) . . ?
Fe1 C7 H7 126.7 . . ?
C6 C7 Fe1 68.8(3) . . ?
C6 C7 H7 125.9 . . ?
C8 C7 Fe1 70.2(3) . . ?
C8 C7 C6 108.2(5) . . ?
C8 C7 H7 125.9 . . ?
Fe1 C8 H8 127.4 . . ?
C7 C8 Fe1 68.9(3) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 Fe1 69.4(3) . . ?
C9 C8 C7 108.2(5) . . ?
C9 C8 H8 125.9 . . ?
Fe1 C9 H9 126.0 . . ?
C8 C9 Fe1 70.2(3) . . ?
C8 C9 H9 125.7 . . ?
C8 C9 C10 108.7(5) . . ?
C10 C9 Fe1 69.7(3) . . ?
C10 C9 H9 125.7 . . ?
Fe1 C10 H10 127.8 . . ?
C6 C10 Fe1 68.5(3) . . ?
C6 C10 C9 107.7(5) . . ?
C6 C10 H10 126.1 . . ?
C9 C10 Fe1 69.1(3) . . ?
C9 C10 H10 126.1 . . ?
N3 C11 H11 125.0 . . ?
C12 C11 N3 110.0(5) . . ?
C12 C11 H11 125.0 . . ?
N4 C12 H12 125.1 . . ?
C11 C12 N4 109.8(5) . . ?
C11 C12 H12 125.1 . . ?
C14 C13 N3 118.4(4) . . ?
C14 C13 C18 122.0(5) . . ?
C18 C13 N3 119.6(5) . . ?
C13 C14 C19 121.3(5) . . ?
C15 C14 C13 118.5(5) . . ?
C15 C14 C19 120.1(5) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(6) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.1(6) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.5(5) . . ?
C18 C17 H17 119.3 . . ?
C13 C18 C22 122.5(5) . . ?
C17 C18 C13 117.3(5) . . ?
C17 C18 C22 120.1(5) . . ?
C14 C19 H19 108.0 . . ?
C14 C19 C21 112.5(6) . . ?
C20 C19 C14 111.4(5) . . ?
C20 C19 H19 108.0 . . ?
C20 C19 C21 108.8(5) . . ?
C21 C19 H19 108.0 . . ?
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 108.5 . . ?
C18 C22 C23 112.2(5) . . ?
C18 C22 C24 110.3(5) . . ?
C23 C22 H22 108.5 . . ?
C24 C22 H22 108.5 . . ?
C24 C22 C23 108.8(5) . . ?
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 . . ?
N4 C25 C26 118.0(5) . . ?
C30 C25 N4 121.2(5) . . ?
C30 C25 C26 120.6(5) . . ?
C25 C26 C31 122.0(5) . . ?
C27 C26 C25 117.6(5) . . ?
C27 C26 C31 120.3(5) . . ?
C26 C27 H27 119.1 . . ?
C26 C27 C28 121.8(5) . . ?
C28 C27 H27 119.1 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.8(5) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.1 . . ?
C28 C29 C30 121.7(6) . . ?
C30 C29 H29 119.1 . . ?
C25 C30 C34 121.4(5) . . ?
C29 C30 C25 118.5(5) . . ?
C29 C30 C34 120.0(5) . . ?
C26 C31 H31 107.3 . . ?
C26 C31 C32 114.0(5) . . ?
C26 C31 C33 111.9(5) . . ?
C32 C31 H31 107.3 . . ?
C33 C31 H31 107.3 . . ?
C33 C31 C32 108.8(5) . . ?
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 108.3 . . ?
C30 C34 C35 110.4(5) . . ?
C30 C34 C36 110.8(5) . . ?
C35 C34 H34 108.3 . . ?
C36 C34 H34 108.3 . . ?
C36 C34 C35 110.5(5) . . ?
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 125.2 . . ?
C38 C37 N5 109.5(5) . . ?
C38 C37 H37 125.2 . . ?
N6 C38 H38 125.1 . . ?
C37 C38 N6 109.8(5) . . ?
C37 C38 H38 125.1 . . ?
C40 C39 N5 118.7(5) . . ?
C44 C39 N5 120.0(5) . . ?
C44 C39 C40 121.2(5) . . ?
C39 C40 C45 121.3(5) . . ?
C41 C40 C39 117.8(6) . . ?
C41 C40 C45 120.8(5) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 C40 121.7(6) . . ?
C42 C41 H41 119.2 . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.6(5) . . ?
C43 C42 H42 120.2 . . ?
C42 C43 H43 119.4 . . ?
C42 C43 C44 121.2(6) . . ?
C44 C43 H43 119.4 . . ?
C39 C44 C43 118.4(5) . . ?
C39 C44 C48 123.4(5) . . ?
C43 C44 C48 118.2(5) . . ?
C40 C45 H45 107.4 . . ?
C40 C45 C46 113.7(5) . . ?
C40 C45 C47 111.4(5) . . ?
C46 C45 H45 107.4 . . ?
C46 C45 C47 109.1(5) . . ?
C47 C45 H45 107.4 . . ?
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 . . ?
C49 C48 C44 110.5(5) . . ?
C49 C48 H48 108.1 . . ?
C50 C48 C44 111.4(5) . . ?
C50 C48 H48 108.1 . . ?
C50 C48 C49 110.5(6) . . ?
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 120.0(5) . . ?
C56 C51 N6 118.8(5) . . ?
C56 C51 C52 121.2(5) . . ?
C51 C52 C57 121.6(5) . . ?
C53 C52 C51 118.1(6) . . ?
C53 C52 C57 120.3(5) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.7(6) . . ?
C54 C53 H53 119.7 . . ?
C53 C54 H54 119.5 . . ?
C53 C54 C55 121.0(6) . . ?
C55 C54 H54 119.5 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.0(6) . . ?
C56 C55 H55 120.0 . . ?
C51 C56 C60 122.2(5) . . ?
C55 C56 C51 118.9(5) . . ?
C55 C56 C60 118.8(6) . . ?
C52 C57 H57 107.7 . . ?
C52 C57 C58 112.6(5) . . ?
C52 C57 C59 111.2(5) . . ?
C58 C57 H57 107.7 . . ?
C58 C57 C59 109.8(5) . . ?
C59 C57 H57 107.7 . . ?
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 107.1 . . ?
C61 C60 C56 113.0(6) . . ?
C61 C60 H60 107.1 . . ?
C62 C60 C56 113.8(6) . . ?
C62 C60 H60 107.1 . . ?
C62 C60 C61 108.4(7) . . ?
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 . . ?

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
Ge1 N1 C1 Fe1 0.0(7) . . . . ?
Ge1 N1 C1 C2 -90.2(6) . . . . ?
Ge1 N1 C1 C5 89.6(6) . . . . ?
Ge1 N1 B1 N3 111.0(6) . . . . ?
Ge1 N1 B1 N4 -62.8(6) . . . . ?
Ge1 N2 B2 N5 -60.4(7) . . . . ?
Ge1 N2 B2 N6 110.9(6) . . . . ?
Ge1 N2 C6 Fe1 2.4(7) . . . . ?
Ge1 N2 C6 C7 91.9(6) . . . . ?
Ge1 N2 C6 C10 -91.2(6) . . . . ?
Fe1 C1 C2 C3 59.2(4) . . . . ?
Fe1 C1 C5 C4 -59.6(4) . . . . ?
Fe1 C2 C3 C4 59.2(4) . . . . ?
Fe1 C3 C4 C5 57.9(4) . . . . ?
Fe1 C4 C5 C1 58.9(4) . . . . ?
Fe1 C6 C7 C8 -59.4(4) . . . . ?
Fe1 C6 C10 C9 58.1(3) . . . . ?
Fe1 C7 C8 C9 -58.4(4) . . . . ?
Fe1 C8 C9 C10 -59.2(4) . . . . ?
Fe1 C9 C10 C6 -57.8(3) . . . . ?
N1 Ge1 N2 B2 -174.8(3) . . . . ?
N1 Ge1 N2 C6 -1.3(5) . . . . ?
N1 C1 C2 Fe1 120.3(5) . . . . ?
N1 C1 C2 C3 179.4(5) . . . . ?
N1 C1 C5 Fe1 -120.3(5) . . . . ?
N1 C1 C5 C4 -179.9(5) . . . . ?
N1 B1 N3 C11 -174.1(5) . . . . ?
N1 B1 N3 C13 13.3(9) . . . . ?
N1 B1 N4 C12 173.7(5) . . . . ?
N1 B1 N4 C25 -19.7(9) . . . . ?
C1 N1 B1 N3 -61.3(7) . . . . ?
C1 N1 B1 N4 125.0(6) . . . . ?
C1 C2 C3 Fe1 -58.5(3) . . . . ?
C1 C2 C3 C4 0.7(6) . . . . ?
B1 N1 C1 Fe1 170.4(4) . . . . ?
B1 N1 C1 C2 80.2(7) . . . . ?
B1 N1 C1 C5 -100.0(6) . . . . ?
B1 N3 C11 C12 0.0(6) . . . . ?
B1 N3 C13 C14 92.0(6) . . . . ?
B1 N3 C13 C18 -86.9(7) . . . . ?
B1 N4 C12 C11 1.2(6) . . . . ?
B1 N4 C25 C26 -69.5(7) . . . . ?
B1 N4 C25 C30 116.3(7) . . . . ?
N2 Ge1 N1 C1 0.1(5) . . . . ?
N2 Ge1 N1 B1 -171.0(3) . . . . ?
N2 B2 N5 C37 171.4(6) . . . . ?
N2 B2 N5 C39 -23.2(10) . . . . ?
N2 B2 N6 C38 -171.3(6) . . . . ?
N2 B2 N6 C51 11.7(10) . . . . ?
N2 C6 C7 Fe1 -122.1(5) . . . . ?
N2 C6 C7 C8 178.5(5) . . . . ?
N2 C6 C10 Fe1 122.8(5) . . . . ?
N2 C6 C10 C9 -179.1(5) . . . . ?
C2 C1 C5 Fe1 59.6(3) . . . . ?
C2 C1 C5 C4 -0.1(6) . . . . ?
C2 C3 C4 Fe1 -58.6(4) . . . . ?
C2 C3 C4 C5 -0.7(6) . . . . ?
B2 N2 C6 Fe1 175.4(4) . . . . ?
B2 N2 C6 C7 -95.0(6) . . . . ?
B2 N2 C6 C10 81.9(7) . . . . ?
B2 N5 C37 C38 1.0(7) . . . . ?
B2 N5 C39 C40 -66.5(8) . . . . ?
B2 N5 C39 C44 117.7(7) . . . . ?
B2 N6 C38 C37 -0.9(7) . . . . ?
B2 N6 C51 C52 -80.2(8) . . . . ?
B2 N6 C51 C56 100.8(7) . . . . ?
N3 B1 N4 C12 -1.2(6) . . . . ?
N3 B1 N4 C25 165.4(5) . . . . ?
N3 C11 C12 N4 -0.8(6) . . . . ?
N3 C13 C14 C15 177.4(5) . . . . ?
N3 C13 C14 C19 -1.5(8) . . . . ?
N3 C13 C18 C17 -178.4(5) . . . . ?
N3 C13 C18 C22 5.1(8) . . . . ?
C3 C4 C5 Fe1 -58.4(4) . . . . ?
C3 C4 C5 C1 0.5(6) . . . . ?
N4 B1 N3 C11 0.8(6) . . . . ?
N4 B1 N3 C13 -171.8(5) . . . . ?
N4 C25 C26 C27 -173.6(5) . . . . ?
N4 C25 C26 C31 4.6(8) . . . . ?
N4 C25 C30 C29 173.7(5) . . . . ?
N4 C25 C30 C34 -7.6(8) . . . . ?
N5 B2 N6 C38 1.4(6) . . . . ?
N5 B2 N6 C51 -175.5(5) . . . . ?
N5 C37 C38 N6 -0.1(7) . . . . ?
N5 C39 C40 C41 -176.2(5) . . . . ?
N5 C39 C40 C45 1.3(7) . . . . ?
N5 C39 C44 C43 174.1(5) . . . . ?
N5 C39 C44 C48 -5.9(8) . . . . ?
C5 C1 C2 Fe1 -59.6(3) . . . . ?
C5 C1 C2 C3 -0.4(6) . . . . ?
N6 B2 N5 C37 -1.5(6) . . . . ?
N6 B2 N5 C39 164.0(5) . . . . ?
N6 C51 C52 C53 -175.5(5) . . . . ?
N6 C51 C52 C57 5.2(8) . . . . ?
N6 C51 C56 C55 175.5(5) . . . . ?
N6 C51 C56 C60 -7.9(8) . . . . ?
C6 N2 B2 N5 125.4(6) . . . . ?
C6 N2 B2 N6 -63.4(8) . . . . ?
C6 C7 C8 Fe1 58.5(3) . . . . ?
C6 C7 C8 C9 0.0(6) . . . . ?
C7 C6 C10 Fe1 -59.9(3) . . . . ?
C7 C6 C10 C9 -1.8(5) . . . . ?
C7 C8 C9 Fe1 58.1(4) . . . . ?
C7 C8 C9 C10 -1.1(6) . . . . ?
C8 C9 C10 Fe1 59.6(4) . . . . ?
C8 C9 C10 C6 1.8(6) . . . . ?
C10 C6 C7 Fe1 60.5(3) . . . . ?
C10 C6 C7 C8 1.1(6) . . . . ?
C11 N3 C13 C14 -79.9(6) . . . . ?
C11 N3 C13 C18 101.2(6) . . . . ?
C12 N4 C25 C26 95.5(6) . . . . ?
C12 N4 C25 C30 -78.6(7) . . . . ?
C13 N3 C11 C12 173.5(5) . . . . ?
C13 C14 C15 C16 2.1(9) . . . . ?
C13 C14 C19 C20 102.9(7) . . . . ?
C13 C14 C19 C21 -134.6(6) . . . . ?
C13 C18 C22 C23 -132.0(6) . . . . ?
C13 C18 C22 C24 106.5(6) . . . . ?
C14 C13 C18 C17 2.7(8) . . . . ?
C14 C13 C18 C22 -173.8(5) . . . . ?
C14 C15 C16 C17 0.5(9) . . . . ?
C15 C14 C19 C20 -75.9(8) . . . . ?
C15 C14 C19 C21 46.6(7) . . . . ?
C15 C16 C17 C18 -1.6(9) . . . . ?
C16 C17 C18 C13 0.0(9) . . . . ?
C16 C17 C18 C22 176.6(6) . . . . ?
C17 C18 C22 C23 51.6(7) . . . . ?
C17 C18 C22 C24 -69.9(6) . . . . ?
C18 C13 C14 C15 -3.7(8) . . . . ?
C18 C13 C14 C19 177.4(5) . . . . ?
C19 C14 C15 C16 -179.1(6) . . . . ?
C25 N4 C12 C11 -166.8(5) . . . . ?
C25 C26 C27 C28 -0.6(8) . . . . ?
C25 C26 C31 C32 150.5(5) . . . . ?
C25 C26 C31 C33 -85.6(6) . . . . ?
C25 C30 C34 C35 -127.6(6) . . . . ?
C25 C30 C34 C36 109.6(6) . . . . ?
C26 C25 C30 C29 -0.3(8) . . . . ?
C26 C25 C30 C34 178.4(5) . . . . ?
C26 C27 C28 C29 0.3(9) . . . . ?
C27 C26 C31 C32 -31.4(8) . . . . ?
C27 C26 C31 C33 92.6(6) . . . . ?
C27 C28 C29 C30 0.0(9) . . . . ?
C28 C29 C30 C25 0.0(8) . . . . ?
C28 C29 C30 C34 -178.7(5) . . . . ?
C29 C30 C34 C35 51.1(7) . . . . ?
C29 C30 C34 C36 -71.7(7) . . . . ?
C30 C25 C26 C27 0.6(8) . . . . ?
C30 C25 C26 C31 178.9(5) . . . . ?
C31 C26 C27 C28 -178.9(5) . . . . ?
C37 N5 C39 C40 97.6(6) . . . . ?
C37 N5 C39 C44 -78.2(7) . . . . ?
C38 N6 C51 C52 103.2(6) . . . . ?
C38 N6 C51 C56 -75.8(7) . . . . ?
C39 N5 C37 C38 -166.4(5) . . . . ?
C39 C40 C41 C42 2.4(8) . . . . ?
C39 C40 C45 C46 155.8(5) . . . . ?
C39 C40 C45 C47 -80.4(6) . . . . ?
C39 C44 C48 C49 108.2(6) . . . . ?
C39 C44 C48 C50 -128.5(6) . . . . ?
C40 C39 C44 C43 -1.6(8) . . . . ?
C40 C39 C44 C48 178.5(5) . . . . ?
C40 C41 C42 C43 -2.3(8) . . . . ?
C41 C40 C45 C46 -26.8(7) . . . . ?
C41 C40 C45 C47 97.0(6) . . . . ?
C41 C42 C43 C44 0.1(8) . . . . ?
C42 C43 C44 C39 1.8(8) . . . . ?
C42 C43 C44 C48 -178.3(5) . . . . ?
C43 C44 C48 C49 -71.7(6) . . . . ?
C43 C44 C48 C50 51.6(7) . . . . ?
C44 C39 C40 C41 -0.4(8) . . . . ?
C44 C39 C40 C45 177.0(5) . . . . ?
C45 C40 C41 C42 -175.0(5) . . . . ?
C51 N6 C38 C37 176.4(5) . . . . ?
C51 C52 C53 C54 -1.1(9) . . . . ?
C51 C52 C57 C58 -116.0(6) . . . . ?
C51 C52 C57 C59 120.3(6) . . . . ?
C51 C56 C60 C61 -113.2(8) . . . . ?
C51 C56 C60 C62 122.6(8) . . . . ?
C52 C51 C56 C55 -3.5(9) . . . . ?
C52 C51 C56 C60 173.1(6) . . . . ?
C52 C53 C54 C55 -1.2(10) . . . . ?
C53 C52 C57 C58 64.8(7) . . . . ?
C53 C52 C57 C59 -59.0(7) . . . . ?
C53 C54 C55 C56 1.2(11) . . . . ?
C54 C55 C56 C51 1.1(10) . . . . ?
C54 C55 C56 C60 -175.6(6) . . . . ?
C55 C56 C60 C61 63.4(9) . . . . ?
C55 C56 C60 C62 -60.8(10) . . . . ?
C56 C51 C52 C53 3.5(8) . . . . ?
C56 C51 C52 C57 -175.8(5) . . . . ?
C57 C52 C53 C54 178.2(6) . . . . ?

_smtbx_masks_special_details     ?
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 0.030 -0.250 -0.483 563.0 102.6 ?
2 -0.030 0.250 -0.903 563.0 104.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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   8.0
_STOE_evaluation_integration_B   1.0
_STOE_evaluation_integration_EMS 0.025
_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 93.5
_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 141.8
_STOE_evaluation_LANA_max_2theta_desired 141.8
_STOE_evaluation_LANA_mean_redundancy 2.0
_STOE_evaluation_LANA_number_refls_after_OR 23406
_STOE_evaluation_LANA_number_refls_outliers 3778
_STOE_evaluation_LANA_number_refls_total 27184
_STOE_evaluation_LANA_number_refls_unique 11427
_STOE_evaluation_LANA_number_refls_written 23406
_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 2/m
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          13.1   28.3   43.5   58.7   73.9   89.1  104.3  119.5  134.7
#----------------------------------------------------------------------------
<Resolution>    5.71   2.99   2.01   1.55   1.28   1.09   0.97   0.90   0.84
N(total)         202    436   1592   3437   5603   5806   4267   4206   1635
<Redundancy>     2.1    1.5    1.9    2.3    2.7    2.4    1.8    1.8    1.3
Complet. [%%]    97.5   83.7   96.9  100.0   99.6   99.9   93.9   98.1   70.5
<I/sigma>      122.6   59.7   21.4   15.5    7.4    4.4    2.7    2.6    2.3
R(int)         0.041  0.044  0.048  0.051  0.076  0.122  0.198  0.217  0.299
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     sv1135
_STOE_measurement_max_exposure_per_frame '90.0 s'
_STOE_measurement_mean_exposure_per_frame '90.0 s'
_STOE_measurement_min_exposure_per_frame '90.0 s'
_STOE_measurement_total_exposure_time '20.0 h'
_STOE_measurement_total_frame_number 799
_STOE_measurement_total_run_number 19
_STOE_measurement_tube_power     '30.0 W'
