# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
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data_sv0628
_database_code_depnum_ccdc_archive 'CCDC 2108485'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel, Germany
Germany
;
_audit_update_record             
;
2021-09-09 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_audit_creation_date             2020-11-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H50 Fe2 Li2 N4 Pb2 Si4'
_chemical_formula_sum            'C32 H50 Fe2 Li2 N4 Pb2 Si4'
_chemical_formula_weight         1143.08
_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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.0630(4)
_cell_length_b                   12.3037(6)
_cell_length_c                   17.6508(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.172(4)
_cell_angle_gamma                90
_cell_volume                     1967.80(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16684
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.93
_cell_measurement_theta_min      2.02
_shelx_estimated_absorpt_T_max   0.485
_shelx_estimated_absorpt_T_min   0.333
_exptl_absorpt_coefficient_mu    9.402
_exptl_absorpt_correction_T_max  0.2281
_exptl_absorpt_correction_T_min  0.1364
_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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9066
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         2.018
_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 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
 234 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 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo Genix'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3968
_reflns_number_total             4489
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.561
_refine_diff_density_min         -1.199
_refine_diff_density_rms         0.155
_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     214
_refine_ls_number_reflns         4489
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0245
_refine_ls_restrained_S_all      1.035
_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)+(0.0377P)²+1.8102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0616
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.5192(4) 0.2335(3) 0.4440(2) 0.0145(7) Uani 1 1 d . . . . .
C2 C 0.5031(4) 0.2208(3) 0.3636(2) 0.0171(8) Uani 1 1 d . . . . .
H2 H 0.4161 0.2350 0.3343 0.021 Uiso 1 1 calc R . . . .
C3 C 0.6399(4) 0.1834(3) 0.3352(2) 0.0214(8) Uani 1 1 d . . . . .
H3 H 0.6598 0.1687 0.2836 0.026 Uiso 1 1 calc R . . . .
C4 C 0.7414(4) 0.1715(3) 0.3967(2) 0.0204(8) Uani 1 1 d . . . . .
H4 H 0.8407 0.1475 0.3935 0.024 Uiso 1 1 calc R . . . .
C5 C 0.6688(4) 0.2020(3) 0.4640(2) 0.0162(7) Uani 1 1 d . . . . .
H5 H 0.7112 0.2018 0.5137 0.019 Uiso 1 1 calc R . . . .
C6 C 0.4158(4) 0.5147(3) 0.6243(2) 0.0132(7) Uani 1 1 d . . . . .
C7 C 0.3129(4) 0.5186(3) 0.5609(2) 0.0137(7) Uani 1 1 d . . . . .
C8 C 0.1748(4) 0.5545(3) 0.5923(2) 0.0165(8) Uani 1 1 d . . . . .
H8 H 0.0855 0.5642 0.5640 0.020 Uiso 1 1 calc R . . . .
C9 C 0.1921(4) 0.5731(3) 0.6716(2) 0.0187(8) Uani 1 1 d . . . . .
H9 H 0.1176 0.5962 0.7051 0.022 Uiso 1 1 calc R . . . .
C10 C 0.3424(4) 0.5504(3) 0.6912(2) 0.0170(7) Uani 1 1 d . . . . .
H10 H 0.3866 0.5577 0.7402 0.020 Uiso 1 1 calc R . . . .
C11 C 0.1950(5) 0.0976(3) 0.4840(3) 0.0243(9) Uani 1 1 d . . . . .
H11A H 0.1239 0.1453 0.4578 0.029 Uiso 1 1 calc GR . . . .
H11B H 0.1418 0.0441 0.5142 0.029 Uiso 1 1 calc GR . . . .
H11C H 0.2547 0.0598 0.4465 0.029 Uiso 1 1 calc GR . . . .
C12 C 0.2011(4) 0.2554(3) 0.6159(2) 0.0235(9) Uani 1 1 d . . . . .
H12A H 0.1570 0.2037 0.6511 0.028 Uiso 1 1 calc GR . . . .
H12B H 0.1227 0.2944 0.5882 0.028 Uiso 1 1 calc GR . . . .
H12C H 0.2622 0.3076 0.6445 0.028 Uiso 1 1 calc GR . . . .
C13 C 0.4470(5) 0.0893(3) 0.6003(2) 0.0220(8) Uani 1 1 d . . . . .
H13A H 0.4994 0.0433 0.5643 0.026 Uiso 1 1 calc GR . . . .
H13B H 0.3913 0.0434 0.6349 0.026 Uiso 1 1 calc GR . . . .
H13C H 0.5185 0.1331 0.6294 0.026 Uiso 1 1 calc GR . . . .
C14 C 0.5476(4) 0.3341(4) 0.7545(2) 0.0221(8) Uani 1 1 d . . . . .
H14A H 0.4589 0.3695 0.7735 0.027 Uiso 1 1 calc GR . . . .
H14B H 0.6066 0.3057 0.7972 0.027 Uiso 1 1 calc GR . . . .
H14C H 0.5189 0.2742 0.7207 0.027 Uiso 1 1 calc GR . . . .
C15 C 0.7197(5) 0.5452(4) 0.7677(3) 0.0325(10) Uani 1 1 d . . . . .
H15A H 0.7793 0.5138 0.8091 0.039 Uiso 1 1 calc GR . . . .
H15B H 0.6328 0.5810 0.7884 0.039 Uiso 1 1 calc GR . . . .
H15C H 0.7787 0.5986 0.7404 0.039 Uiso 1 1 calc GR . . . .
C16 C 0.8287(4) 0.3643(4) 0.6668(3) 0.0276(10) Uani 1 1 d . . . . .
H16A H 0.8963 0.4179 0.6456 0.033 Uiso 1 1 calc GR . . . .
H16B H 0.8005 0.3114 0.6276 0.033 Uiso 1 1 calc GR . . . .
H16C H 0.8777 0.3266 0.7092 0.033 Uiso 1 1 calc GR . . . .
N1 N 0.4157(3) 0.2766(3) 0.49600(17) 0.0137(6) Uani 1 1 d . . . . .
N2 N 0.5656(3) 0.4817(3) 0.62026(17) 0.0141(6) Uani 1 1 d . . . . .
Si1 Si 0.31790(10) 0.18064(9) 0.54752(6) 0.0140(2) Uani 1 1 d . . . . .
Si2 Si 0.65928(11) 0.43508(9) 0.70111(6) 0.0158(2) Uani 1 1 d . . . . .
Fe1 Fe 0.66965(5) 0.32909(4) 0.38825(3) 0.01383(11) Uani 1 1 d . . . . .
Pb1 Pb 0.26352(2) 0.41427(2) 0.45066(2) 0.01264(6) Uani 1 1 d . . . . .
Li1 Li 0.5652(7) 0.3816(6) 0.5326(4) 0.0176(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
C1 C2 1.432(5) . ?
C1 C5 1.447(5) . ?
C1 N1 1.428(4) . ?
C1 Fe1 2.065(3) . ?
C1 Li1 2.432(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.423(5) . ?
C2 Fe1 2.053(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.416(6) . ?
C3 Fe1 2.038(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.420(5) . ?
C4 Fe1 2.049(4) . ?
C5 H5 0.9500 . ?
C5 Fe1 2.057(4) . ?
C5 Li1 2.698(8) . ?
C6 C7 1.443(5) . ?
C6 C10 1.436(5) . ?
C6 N2 1.420(4) . ?
C6 Fe1 2.083(4) 3_666 ?
C6 Li1 2.687(7) . ?
C7 C8 1.448(5) . ?
C7 Fe1 2.083(4) 3_666 ?
C7 Pb1 2.366(4) . ?
C7 Li1 2.351(7) 3_666 ?
C8 H8 0.9500 . ?
C8 C9 1.425(6) . ?
C8 Fe1 2.034(4) 3_666 ?
C9 H9 0.9500 . ?
C9 C10 1.426(5) . ?
C9 Fe1 2.047(4) 3_666 ?
C10 H10 0.9500 . ?
C10 Fe1 2.042(4) 3_666 ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 Si1 1.869(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 Si1 1.865(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 Si1 1.858(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 Si2 1.869(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 Si2 1.868(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 Si2 1.877(4) . ?
N1 Si1 1.743(3) . ?
N1 Pb1 2.316(3) . ?
N1 Li1 1.972(7) . ?
N2 Si2 1.743(3) . ?
N2 Pb1 2.383(3) 3_666 ?
N2 Li1 1.978(7) . ?
Si2 Li1 3.146(7) . ?
Fe1 C6 2.083(4) 3_666 ?
Fe1 C7 2.083(4) 3_666 ?
Fe1 C8 2.034(4) 3_666 ?
Fe1 C9 2.047(4) 3_666 ?
Fe1 C10 2.042(4) 3_666 ?
Fe1 Li1 2.812(6) . ?
Pb1 N2 2.383(3) 3_666 ?
Pb1 Li1 2.964(7) 3_666 ?
Pb1 Li1 3.094(6) . ?
Li1 C7 2.351(7) 3_666 ?
Li1 Pb1 2.964(7) 3_666 ?
Li1 Li1 3.340(14) 3_666 ?

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
C2 C1 C5 106.8(3) . . ?
C2 C1 Fe1 69.2(2) . . ?
C2 C1 Li1 137.0(3) . . ?
C5 C1 Fe1 69.2(2) . . ?
C5 C1 Li1 84.0(3) . . ?
N1 C1 C2 128.5(3) . . ?
N1 C1 C5 124.6(3) . . ?
N1 C1 Fe1 122.9(2) . . ?
N1 C1 Li1 54.2(2) . . ?
Fe1 C1 Li1 76.91(18) . . ?
C1 C2 H2 125.9 . . ?
C1 C2 Fe1 70.1(2) . . ?
C3 C2 C1 108.1(3) . . ?
C3 C2 H2 125.9 . . ?
C3 C2 Fe1 69.0(2) . . ?
Fe1 C2 H2 126.5 . . ?
C2 C3 H3 125.6 . . ?
C2 C3 Fe1 70.2(2) . . ?
C4 C3 C2 108.7(3) . . ?
C4 C3 H3 125.6 . . ?
C4 C3 Fe1 70.2(2) . . ?
Fe1 C3 H3 125.5 . . ?
C3 C4 H4 126.0 . . ?
C3 C4 C5 108.0(3) . . ?
C3 C4 Fe1 69.3(2) . . ?
C5 C4 H4 126.0 . . ?
C5 C4 Fe1 70.1(2) . . ?
Fe1 C4 H4 126.2 . . ?
C1 C5 H5 125.8 . . ?
C1 C5 Fe1 69.8(2) . . ?
C1 C5 Li1 63.7(2) . . ?
C4 C5 C1 108.3(3) . . ?
C4 C5 H5 125.8 . . ?
C4 C5 Fe1 69.5(2) . . ?
C4 C5 Li1 139.8(3) . . ?
Fe1 C5 H5 126.5 . . ?
Fe1 C5 Li1 71.05(18) . . ?
Li1 C5 H5 74.1 . . ?
C7 C6 Fe1 69.7(2) . 3_666 ?
C7 C6 Li1 83.1(2) . . ?
C10 C6 C7 108.9(3) . . ?
C10 C6 Fe1 68.1(2) . 3_666 ?
C10 C6 Li1 158.3(3) . . ?
N2 C6 C7 125.0(3) . . ?
N2 C6 C10 126.0(3) . . ?
N2 C6 Fe1 127.7(2) . 3_666 ?
N2 C6 Li1 45.7(2) . . ?
Fe1 C6 Li1 133.6(2) 3_666 . ?
C6 C7 C8 105.3(3) . . ?
C6 C7 Fe1 69.7(2) . 3_666 ?
C6 C7 Pb1 136.7(3) . . ?
C6 C7 Li1 104.9(3) . 3_666 ?
C8 C7 Fe1 67.6(2) . 3_666 ?
C8 C7 Pb1 109.2(2) . . ?
C8 C7 Li1 122.1(3) . 3_666 ?
Fe1 C7 Pb1 148.68(19) 3_666 . ?
Fe1 C7 Li1 78.5(2) 3_666 3_666 ?
Li1 C7 Pb1 77.87(19) 3_666 . ?
C7 C8 H8 124.9 . . ?
C7 C8 Fe1 71.2(2) . 3_666 ?
C9 C8 C7 110.3(3) . . ?
C9 C8 H8 124.9 . . ?
C9 C8 Fe1 70.0(2) . 3_666 ?
Fe1 C8 H8 125.5 3_666 . ?
C8 C9 H9 126.5 . . ?
C8 C9 C10 106.9(3) . . ?
C8 C9 Fe1 69.1(2) . 3_666 ?
C10 C9 H9 126.5 . . ?
C10 C9 Fe1 69.4(2) . 3_666 ?
Fe1 C9 H9 126.5 3_666 . ?
C6 C10 H10 125.7 . . ?
C6 C10 Fe1 71.2(2) . 3_666 ?
C9 C10 C6 108.5(3) . . ?
C9 C10 H10 125.7 . . ?
C9 C10 Fe1 69.8(2) . 3_666 ?
Fe1 C10 H10 124.9 3_666 . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
C1 N1 Si1 115.6(2) . . ?
C1 N1 Pb1 116.4(2) . . ?
C1 N1 Li1 89.9(3) . . ?
Si1 N1 Pb1 111.73(14) . . ?
Si1 N1 Li1 128.8(2) . . ?
Li1 N1 Pb1 92.0(2) . . ?
C6 N2 Si2 120.2(2) . . ?
C6 N2 Pb1 120.3(2) . 3_666 ?
C6 N2 Li1 103.3(3) . . ?
Si2 N2 Pb1 107.23(13) . 3_666 ?
Si2 N2 Li1 115.4(3) . . ?
Li1 N2 Pb1 85.1(2) . 3_666 ?
C12 Si1 C11 108.6(2) . . ?
C13 Si1 C11 109.37(19) . . ?
C13 Si1 C12 109.52(19) . . ?
N1 Si1 C11 111.12(18) . . ?
N1 Si1 C12 107.75(17) . . ?
N1 Si1 C13 110.43(17) . . ?
C14 Si2 C16 108.0(2) . . ?
C14 Si2 Li1 101.45(18) . . ?
C15 Si2 C14 108.7(2) . . ?
C15 Si2 C16 108.0(2) . . ?
C15 Si2 Li1 144.7(2) . . ?
C16 Si2 Li1 78.77(18) . . ?
N2 Si2 C14 111.85(17) . . ?
N2 Si2 C15 114.1(2) . . ?
N2 Si2 C16 106.04(17) . . ?
N2 Si2 Li1 34.60(16) . . ?
C1 Fe1 C6 109.19(14) . 3_666 ?
C1 Fe1 C7 110.61(14) . 3_666 ?
C1 Fe1 Li1 57.41(17) . . ?
C2 Fe1 C1 40.69(14) . . ?
C2 Fe1 C5 68.42(15) . . ?
C2 Fe1 C6 107.82(15) . 3_666 ?
C2 Fe1 C7 136.39(14) . 3_666 ?
C2 Fe1 Li1 94.67(16) . . ?
C3 Fe1 C1 68.60(15) . . ?
C3 Fe1 C2 40.72(15) . . ?
C3 Fe1 C4 40.54(16) . . ?
C3 Fe1 C5 68.14(16) . . ?
C3 Fe1 C6 135.88(16) . 3_666 ?
C3 Fe1 C7 176.24(15) . 3_666 ?
C3 Fe1 C9 110.91(15) . 3_666 ?
C3 Fe1 C10 108.60(16) . 3_666 ?
C3 Fe1 Li1 125.06(18) . . ?
C4 Fe1 C1 68.78(15) . . ?
C4 Fe1 C2 68.45(16) . . ?
C4 Fe1 C5 40.46(15) . . ?
C4 Fe1 C6 176.14(15) . 3_666 ?
C4 Fe1 C7 142.99(16) . 3_666 ?
C4 Fe1 Li1 105.28(18) . . ?
C5 Fe1 C1 41.09(14) . . ?
C5 Fe1 C6 139.84(14) . 3_666 ?
C5 Fe1 C7 113.88(15) . 3_666 ?
C5 Fe1 Li1 65.15(18) . . ?
C6 Fe1 Li1 75.70(17) 3_666 . ?
C7 Fe1 C6 40.54(14) 3_666 3_666 ?
C7 Fe1 Li1 55.00(17) 3_666 . ?
C8 Fe1 C1 141.48(15) 3_666 . ?
C8 Fe1 C2 175.33(16) 3_666 . ?
C8 Fe1 C3 141.46(15) 3_666 . ?
C8 Fe1 C4 115.86(16) 3_666 . ?
C8 Fe1 C5 115.91(16) 3_666 . ?
C8 Fe1 C6 67.84(15) 3_666 3_666 ?
C8 Fe1 C7 41.16(14) 3_666 3_666 ?
C8 Fe1 C9 40.87(16) 3_666 3_666 ?
C8 Fe1 C10 68.40(16) 3_666 3_666 ?
C8 Fe1 Li1 85.97(17) 3_666 . ?
C9 Fe1 C1 176.31(16) 3_666 . ?
C9 Fe1 C2 136.66(16) 3_666 . ?
C9 Fe1 C4 113.40(15) 3_666 . ?
C9 Fe1 C5 142.45(15) 3_666 . ?
C9 Fe1 C6 68.45(14) 3_666 3_666 ?
C9 Fe1 C7 69.62(14) 3_666 3_666 ?
C9 Fe1 Li1 123.63(18) 3_666 . ?
C10 Fe1 C1 135.57(15) 3_666 . ?
C10 Fe1 C2 107.26(16) 3_666 . ?
C10 Fe1 C4 138.55(16) 3_666 . ?
C10 Fe1 C5 175.68(16) 3_666 . ?
C10 Fe1 C6 40.72(14) 3_666 3_666 ?
C10 Fe1 C7 69.22(15) 3_666 3_666 ?
C10 Fe1 C9 40.83(15) 3_666 3_666 ?
C10 Fe1 Li1 116.17(18) 3_666 . ?
C7 Pb1 N2 91.52(11) . 3_666 ?
C7 Pb1 Li1 50.84(15) . 3_666 ?
C7 Pb1 Li1 62.32(15) . . ?
N1 Pb1 C7 90.66(12) . . ?
N1 Pb1 N2 100.70(10) . 3_666 ?
N1 Pb1 Li1 106.17(15) . 3_666 ?
N1 Pb1 Li1 39.57(15) . . ?
N2 Pb1 Li1 41.66(14) 3_666 3_666 ?
N2 Pb1 Li1 74.81(14) 3_666 . ?
Li1 Pb1 Li1 66.9(2) 3_666 . ?
C1 Li1 C5 32.24(14) . . ?
C1 Li1 C6 139.6(3) . . ?
C1 Li1 Si2 143.5(3) . . ?
C1 Li1 Fe1 45.68(14) . . ?
C1 Li1 Pb1 70.02(17) . . ?
C1 Li1 Pb1 141.4(3) . 3_666 ?
C1 Li1 Li1 112.1(3) . 3_666 ?
C5 Li1 Si2 120.4(2) . . ?
C5 Li1 Fe1 43.80(13) . . ?
C5 Li1 Pb1 123.5(2) . 3_666 ?
C5 Li1 Pb1 102.1(2) . . ?
C5 Li1 Li1 133.1(3) . 3_666 ?
C6 Li1 C5 162.5(3) . . ?
C6 Li1 Si2 55.50(15) . . ?
C6 Li1 Fe1 150.3(3) . . ?
C6 Li1 Pb1 75.58(17) . . ?
C6 Li1 Pb1 72.13(18) . 3_666 ?
C6 Li1 Li1 59.8(2) . 3_666 ?
C7 Li1 C1 91.0(2) 3_666 . ?
C7 Li1 C5 86.6(2) 3_666 . ?
C7 Li1 C6 110.7(3) 3_666 . ?
C7 Li1 Si2 115.6(2) 3_666 . ?
C7 Li1 Fe1 46.53(15) 3_666 . ?
C7 Li1 Pb1 91.6(2) 3_666 . ?
C7 Li1 Pb1 51.29(16) 3_666 3_666 ?
C7 Li1 Li1 58.0(2) 3_666 3_666 ?
N1 Li1 C1 35.96(16) . . ?
N1 Li1 C5 63.9(2) . . ?
N1 Li1 C6 104.2(3) . . ?
N1 Li1 C7 116.2(3) . 3_666 ?
N1 Li1 N2 130.9(3) . . ?
N1 Li1 Si2 128.2(3) . . ?
N1 Li1 Fe1 78.1(2) . . ?
N1 Li1 Pb1 48.45(16) . . ?
N1 Li1 Pb1 160.5(3) . 3_666 ?
N1 Li1 Li1 102.8(3) . 3_666 ?
N2 Li1 C1 165.4(3) . . ?
N2 Li1 C5 150.0(3) . . ?
N2 Li1 C6 30.95(15) . . ?
N2 Li1 C7 103.3(3) . 3_666 ?
N2 Li1 Si2 30.03(14) . . ?
N2 Li1 Fe1 149.0(3) . . ?
N2 Li1 Pb1 53.24(17) . 3_666 ?
N2 Li1 Pb1 105.8(3) . . ?
N2 Li1 Li1 73.8(3) . 3_666 ?
Si2 Li1 Li1 103.3(3) . 3_666 ?
Fe1 Li1 Si2 144.6(2) . . ?
Fe1 Li1 Pb1 95.72(18) . 3_666 ?
Fe1 Li1 Pb1 85.22(17) . . ?
Fe1 Li1 Li1 90.6(3) . 3_666 ?
Pb1 Li1 Si2 129.4(2) . . ?
Pb1 Li1 Si2 66.27(13) 3_666 . ?
Pb1 Li1 Pb1 113.1(2) 3_666 . ?
Pb1 Li1 Li1 58.41(19) 3_666 3_666 ?
Pb1 Li1 Li1 54.70(18) . 3_666 ?

_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_sv0919
_database_code_depnum_ccdc_archive 'CCDC 2108491'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel, Germany
Germany
;
_audit_update_record             
;
2021-09-09 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_audit_creation_date             2020-05-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H51 Cl Fe N2 P Rh, 2(C H4 O)'
_chemical_formula_sum            'C43 H59 Cl Fe N2 O2 P Rh'
_chemical_formula_weight         861.10
_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'
Cl Cl 0.3639 0.7018 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 '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                   12.726(2)
_cell_length_b                   12.903(3)
_cell_length_c                   13.744(2)
_cell_angle_alpha                107.385(14)
_cell_angle_beta                 90.842(13)
_cell_angle_gamma                106.663(15)
_cell_volume                     2050.9(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    29092
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.24
_cell_measurement_theta_min      3.39
_shelx_estimated_absorpt_T_max   0.710
_shelx_estimated_absorpt_T_min   0.406
_exptl_absorpt_coefficient_mu    7.341
_exptl_absorpt_correction_T_max  0.6416
_exptl_absorpt_correction_T_min  0.1503
_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    1.394
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15206
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.832
_diffrn_reflns_theta_min         3.648
_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 0.969
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_details      
;
 1675 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   Cu-Genix
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6118
_reflns_number_total             7424
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.462
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         7424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0587
_refine_ls_restrained_S_all      1.029
_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)+(0.1206P)²+1.3411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1657
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C34(H34), C35(H35), C38(H38), C39(H39)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C17(H17A,H17B), C36(H36A,H36B), C37(H37A,H37B), C40(H40A,
 H40B), C41(H41A,H41B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C23(H23), C24(H24),
 C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Rh1 Rh 0.60215(3) 0.80442(3) 0.36466(2) 0.02119(14) Uani 1 1 d . . . . .
Cl1 Cl 0.68077(10) 0.91309(10) 0.53817(8) 0.0282(3) Uani 1 1 d . . . . .
P1 P 0.76737(10) 0.63215(10) 0.05538(9) 0.0220(3) Uani 1 1 d . . . . .
N1 N 0.8113(3) 0.7531(3) 0.3047(3) 0.0204(8) Uani 1 1 d . . . . .
C1 C 0.7575(4) 0.8315(4) 0.3139(3) 0.0206(9) Uani 1 1 d . . . . .
Fe02 Fe 0.99100(6) 0.85530(6) 0.19163(5) 0.02038(19) Uani 1 1 d . . . . .
N2 N 0.8019(3) 0.9280(3) 0.2878(3) 0.0217(8) Uani 1 1 d . . . . .
C2 C 0.9033(4) 0.9565(4) 0.2417(3) 0.0221(10) Uani 1 1 d . . . . .
C3 C 1.0122(4) 1.0100(4) 0.2934(4) 0.0262(10) Uani 1 1 d . . . . .
H3 H 1.0319 1.0334 0.3654 0.031 Uiso 1 1 calc R . . . .
C4 C 1.0857(5) 1.0218(4) 0.2185(4) 0.0315(11) Uani 1 1 d . . . . .
H4 H 1.1637 1.0530 0.2315 0.038 Uiso 1 1 calc R . . . .
C5 C 1.0233(5) 0.9790(4) 0.1206(4) 0.0309(11) Uani 1 1 d . . . . .
H5 H 1.0524 0.9758 0.0569 0.037 Uiso 1 1 calc R . . . .
C6 C 0.9086(4) 0.9414(4) 0.1348(4) 0.0254(10) Uani 1 1 d . . . . .
H6 H 0.8479 0.9120 0.0830 0.030 Uiso 1 1 calc R . . . .
C7 C 0.9048(4) 0.7418(4) 0.2495(3) 0.0210(9) Uani 1 1 d . . . . .
C8 C 1.0183(4) 0.7764(4) 0.2895(4) 0.0256(10) Uani 1 1 d . . . . .
H8 H 1.0469 0.8101 0.3598 0.031 Uiso 1 1 calc R . . . .
C9 C 1.0805(4) 0.7515(4) 0.2058(4) 0.0263(10) Uani 1 1 d . . . . .
H9 H 1.1584 0.7678 0.2103 0.032 Uiso 1 1 calc R . . . .
C10 C 1.0080(4) 0.6989(4) 0.1148(4) 0.0257(10) Uani 1 1 d . . . . .
H10 H 1.0290 0.6732 0.0480 0.031 Uiso 1 1 calc R . . . .
C11 C 0.8972(4) 0.6899(4) 0.1389(3) 0.0216(10) Uani 1 1 d . . . . .
C12 C 0.7538(4) 0.6496(4) 0.3326(3) 0.0237(10) Uani 1 1 d . . . . .
H12A H 0.7409 0.5828 0.2702 0.028 Uiso 1 1 calc R . . . .
H12B H 0.6805 0.6553 0.3518 0.028 Uiso 1 1 calc R . . . .
C13 C 0.8100(4) 0.6243(4) 0.4198(4) 0.0250(10) Uani 1 1 d . . . . .
C14 C 0.8981(5) 0.5671(5) 0.3850(4) 0.0314(11) Uani 1 1 d . . . . .
H14A H 0.8681 0.5014 0.3233 0.047 Uiso 1 1 calc GR . . . .
H14B H 0.9215 0.5415 0.4397 0.047 Uiso 1 1 calc GR . . . .
H14C H 0.9617 0.6217 0.3697 0.047 Uiso 1 1 calc GR . . . .
C15 C 0.7159(5) 0.5380(5) 0.4506(4) 0.0367(13) Uani 1 1 d . . . . .
H15A H 0.6843 0.4702 0.3909 0.055 Uiso 1 1 calc GR . . . .
H15B H 0.6584 0.5731 0.4754 0.055 Uiso 1 1 calc GR . . . .
H15C H 0.7452 0.5160 0.5051 0.055 Uiso 1 1 calc GR . . . .
C16 C 0.8567(5) 0.7308(4) 0.5110(4) 0.0295(11) Uani 1 1 d . . . . .
H16A H 0.8846 0.7107 0.5674 0.044 Uiso 1 1 calc GR . . . .
H16B H 0.7985 0.7659 0.5331 0.044 Uiso 1 1 calc GR . . . .
H16C H 0.9171 0.7849 0.4914 0.044 Uiso 1 1 calc GR . . . .
C17 C 0.7320(4) 1.0012(4) 0.2864(4) 0.0235(10) Uani 1 1 d . . . . .
H17A H 0.6636 0.9722 0.3162 0.028 Uiso 1 1 calc R . . . .
H17B H 0.7104 0.9903 0.2137 0.028 Uiso 1 1 calc R . . . .
C18 C 0.7786(4) 1.1304(4) 0.3418(4) 0.0270(11) Uani 1 1 d . . . . .
C19 C 0.8679(5) 1.1933(4) 0.2878(4) 0.0335(12) Uani 1 1 d . . . . .
H19A H 0.8425 1.1705 0.2147 0.050 Uiso 1 1 calc GR . . . .
H19B H 0.9358 1.1738 0.2959 0.050 Uiso 1 1 calc GR . . . .
H19C H 0.8825 1.2758 0.3184 0.050 Uiso 1 1 calc GR . . . .
C20 C 0.6782(5) 1.1734(5) 0.3394(4) 0.0346(12) Uani 1 1 d . . . . .
H20A H 0.6504 1.1583 0.2681 0.052 Uiso 1 1 calc GR . . . .
H20B H 0.6999 1.2556 0.3754 0.052 Uiso 1 1 calc GR . . . .
H20C H 0.6201 1.1337 0.3733 0.052 Uiso 1 1 calc GR . . . .
C21 C 0.8221(5) 1.1530(4) 0.4525(4) 0.0334(12) Uani 1 1 d . . . . .
H21A H 0.7615 1.1218 0.4888 0.050 Uiso 1 1 calc GR . . . .
H21B H 0.8531 1.2354 0.4863 0.050 Uiso 1 1 calc GR . . . .
H21C H 0.8795 1.1164 0.4534 0.050 Uiso 1 1 calc GR . . . .
C22 C 0.8200(4) 0.6125(4) -0.0703(3) 0.0240(10) Uani 1 1 d . . . . .
C23 C 0.8169(5) 0.6903(4) -0.1204(4) 0.0285(11) Uani 1 1 d . . . . .
H23 H 0.7898 0.7522 -0.0884 0.034 Uiso 1 1 calc R . . . .
C24 C 0.8532(5) 0.6789(5) -0.2174(4) 0.0378(13) Uani 1 1 d . . . . .
H24 H 0.8491 0.7317 -0.2517 0.045 Uiso 1 1 calc R . . . .
C25 C 0.8949(5) 0.5911(4) -0.2630(4) 0.0318(12) Uani 1 1 d . . . . .
H25 H 0.9205 0.5839 -0.3286 0.038 Uiso 1 1 calc R . . . .
C26 C 0.8995(4) 0.5134(4) -0.2139(4) 0.0294(11) Uani 1 1 d . . . . .
H26 H 0.9289 0.4532 -0.2452 0.035 Uiso 1 1 calc R . . . .
C27 C 0.8611(4) 0.5234(4) -0.1184(4) 0.0259(10) Uani 1 1 d . . . . .
H27 H 0.8629 0.4687 -0.0855 0.031 Uiso 1 1 calc R . . . .
C28 C 0.7215(4) 0.4859(4) 0.0626(3) 0.0263(10) Uani 1 1 d . . . . .
C29 C 0.6093(5) 0.4289(4) 0.0435(4) 0.0300(11) Uani 1 1 d . . . . .
H29 H 0.5612 0.4637 0.0214 0.036 Uiso 1 1 calc R . . . .
C30 C 0.5651(6) 0.3225(5) 0.0556(4) 0.0411(14) Uani 1 1 d . . . . .
H30 H 0.4879 0.2851 0.0424 0.049 Uiso 1 1 calc R . . . .
C31 C 0.6350(6) 0.2723(5) 0.0870(4) 0.0449(16) Uani 1 1 d . . . . .
H31 H 0.6061 0.1999 0.0965 0.054 Uiso 1 1 calc R . . . .
C32 C 0.7481(6) 0.3273(5) 0.1050(4) 0.0413(14) Uani 1 1 d . . . . .
H32 H 0.7955 0.2912 0.1262 0.050 Uiso 1 1 calc R . . . .
C33 C 0.7926(5) 0.4315(4) 0.0929(4) 0.0306(11) Uani 1 1 d . . . . .
H33 H 0.8701 0.4672 0.1046 0.037 Uiso 1 1 calc R . . . .
C34 C 0.5294(4) 0.7725(4) 0.2147(3) 0.0268(10) Uani 1 1 d . . . . .
H34 H 0.5832 0.7973 0.1677 0.032 Uiso 1 1 calc R . . . .
C35 C 0.5276(4) 0.6691(4) 0.2271(4) 0.0262(10) Uani 1 1 d . . . . .
H35 H 0.5811 0.6341 0.1878 0.031 Uiso 1 1 calc R . . . .
C36 C 0.4254(4) 0.5822(4) 0.2427(4) 0.0319(12) Uani 1 1 d . . . . .
H36A H 0.4315 0.5048 0.2112 0.038 Uiso 1 1 calc R . . . .
H36B H 0.3599 0.5871 0.2067 0.038 Uiso 1 1 calc R . . . .
C37 C 0.4075(5) 0.5993(5) 0.3569(4) 0.0371(13) Uani 1 1 d . . . . .
H37A H 0.3275 0.5721 0.3624 0.045 Uiso 1 1 calc R . . . .
H37B H 0.4433 0.5524 0.3825 0.045 Uiso 1 1 calc R . . . .
C38 C 0.4534(4) 0.7221(5) 0.4235(4) 0.0312(11) Uani 1 1 d . . . . .
H38 H 0.4636 0.7320 0.4984 0.037 Uiso 1 1 calc R . . . .
C39 C 0.4368(4) 0.8138(5) 0.4030(4) 0.0317(12) Uani 1 1 d . . . . .
H39 H 0.4372 0.8784 0.4654 0.038 Uiso 1 1 calc R . . . .
C40 C 0.3643(5) 0.8034(5) 0.3101(4) 0.0371(13) Uani 1 1 d . . . . .
H40A H 0.3255 0.8618 0.3291 0.045 Uiso 1 1 calc R . . . .
H40B H 0.3079 0.7274 0.2879 0.045 Uiso 1 1 calc R . . . .
C41 C 0.4314(5) 0.8186(5) 0.2200(4) 0.0316(11) Uani 1 1 d . . . . .
H41A H 0.3822 0.7790 0.1549 0.038 Uiso 1 1 calc R . . . .
H41B H 0.4584 0.9007 0.2270 0.038 Uiso 1 1 calc R . . . .
O1 O 0.6941(4) 0.9019(4) -0.0678(3) 0.0498(11) Uani 1 1 d . . . . .
H1 H 0.6619 0.8708 -0.1278 0.075 Uiso 1 1 calc GR . . . .
O2 O 0.6175(5) 0.8257(4) -0.2726(3) 0.0613(14) Uani 1 1 d . . . . .
H2 H 0.6211 0.8517 -0.3221 0.092 Uiso 1 1 calc GR . . . .
C42 C 0.6812(8) 1.0095(7) -0.0277(6) 0.068(2) Uani 1 1 d . . . . .
H42A H 0.7346 1.0638 -0.0534 0.103 Uiso 1 1 calc GR . . . .
H42B H 0.6937 1.0340 0.0473 0.103 Uiso 1 1 calc GR . . . .
H42C H 0.6061 1.0064 -0.0488 0.103 Uiso 1 1 calc GR . . . .
C43 C 0.5727(6) 0.7074(5) -0.3088(5) 0.0478(15) Uani 1 1 d . . . . .
H43A H 0.6262 0.6740 -0.3461 0.072 Uiso 1 1 calc GR . . . .
H43B H 0.5052 0.6865 -0.3549 0.072 Uiso 1 1 calc GR . . . .
H43C H 0.5550 0.6785 -0.2507 0.072 Uiso 1 1 calc GR . . . .


_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
Rh1 Cl1 2.4045(12) . ?
Rh1 C1 2.075(5) . ?
Rh1 C34 2.120(5) . ?
Rh1 C35 2.132(5) . ?
Rh1 C38 2.184(5) . ?
Rh1 C39 2.205(5) . ?
P1 C11 1.825(5) . ?
P1 C22 1.835(5) . ?
P1 C28 1.842(5) . ?
N1 C1 1.354(6) . ?
N1 C7 1.440(6) . ?
N1 C12 1.489(6) . ?
C1 N2 1.367(6) . ?
Fe02 C2 1.936(5) . ?
Fe02 C3 2.006(5) . ?
Fe02 C4 2.057(5) . ?
Fe02 C5 2.058(5) . ?
Fe02 C6 2.026(5) . ?
Fe02 C7 1.945(5) . ?
Fe02 C8 1.994(5) . ?
Fe02 C9 2.037(5) . ?
Fe02 C10 2.054(5) . ?
Fe02 C11 2.023(4) . ?
N2 C2 1.447(6) . ?
N2 C17 1.474(6) . ?
C2 C3 1.426(7) . ?
C2 C6 1.428(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.413(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.421(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.436(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.432(7) . ?
C7 C11 1.456(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.416(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.405(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.433(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.548(6) . ?
C13 C14 1.520(7) . ?
C13 C15 1.545(7) . ?
C13 C16 1.515(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
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 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.541(6) . ?
C18 C19 1.535(7) . ?
C18 C20 1.536(8) . ?
C18 C21 1.524(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
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 C23 1.384(7) . ?
C22 C27 1.390(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.397(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.373(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.379(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(8) . ?
C28 C33 1.419(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.372(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.362(8) . ?
C33 H33 0.9500 . ?
C34 H34 1.0000 . ?
C34 C35 1.389(7) . ?
C34 C41 1.522(7) . ?
C35 H35 1.0000 . ?
C35 C36 1.520(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.547(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.509(8) . ?
C38 H38 1.0000 . ?
C38 C39 1.366(8) . ?
C39 H39 1.0000 . ?
C39 C40 1.514(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.543(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
O1 H1 0.8400 . ?
O1 C42 1.391(8) . ?
O2 H2 0.8400 . ?
O2 C43 1.394(8) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 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
C1 Rh1 Cl1 91.22(12) . . ?
C1 Rh1 C34 90.41(18) . . ?
C1 Rh1 C35 92.63(19) . . ?
C1 Rh1 C38 159.1(2) . . ?
C1 Rh1 C39 164.5(2) . . ?
C34 Rh1 Cl1 157.50(14) . . ?
C34 Rh1 C35 38.13(19) . . ?
C34 Rh1 C38 97.2(2) . . ?
C34 Rh1 C39 81.7(2) . . ?
C35 Rh1 Cl1 163.90(14) . . ?
C35 Rh1 C38 81.8(2) . . ?
C35 Rh1 C39 89.3(2) . . ?
C38 Rh1 Cl1 89.09(14) . . ?
C38 Rh1 C39 36.3(2) . . ?
C39 Rh1 Cl1 91.16(14) . . ?
C11 P1 C22 100.1(2) . . ?
C11 P1 C28 100.4(2) . . ?
C22 P1 C28 102.8(2) . . ?
C1 N1 C7 128.2(4) . . ?
C1 N1 C12 116.9(4) . . ?
C7 N1 C12 113.2(4) . . ?
N1 C1 Rh1 120.0(3) . . ?
N1 C1 N2 121.4(4) . . ?
N2 C1 Rh1 118.5(3) . . ?
C2 Fe02 C3 42.4(2) . . ?
C2 Fe02 C4 70.1(2) . . ?
C2 Fe02 C5 70.3(2) . . ?
C2 Fe02 C6 42.18(19) . . ?
C2 Fe02 C7 92.8(2) . . ?
C2 Fe02 C8 113.6(2) . . ?
C2 Fe02 C9 154.2(2) . . ?
C2 Fe02 C10 152.4(2) . . ?
C2 Fe02 C11 111.99(19) . . ?
C3 Fe02 C4 40.7(2) . . ?
C3 Fe02 C5 69.0(2) . . ?
C3 Fe02 C6 70.1(2) . . ?
C3 Fe02 C9 122.9(2) . . ?
C3 Fe02 C10 163.0(2) . . ?
C3 Fe02 C11 146.8(2) . . ?
C4 Fe02 C5 40.4(2) . . ?
C6 Fe02 C4 69.0(2) . . ?
C6 Fe02 C5 41.2(2) . . ?
C6 Fe02 C9 163.6(2) . . ?
C6 Fe02 C10 126.1(2) . . ?
C7 Fe02 C3 108.0(2) . . ?
C7 Fe02 C4 146.8(2) . . ?
C7 Fe02 C5 158.3(2) . . ?
C7 Fe02 C6 117.1(2) . . ?
C7 Fe02 C8 42.6(2) . . ?
C7 Fe02 C9 70.6(2) . . ?
C7 Fe02 C10 70.50(19) . . ?
C7 Fe02 C11 42.98(18) . . ?
C8 Fe02 C3 98.1(2) . . ?
C8 Fe02 C4 117.7(2) . . ?
C8 Fe02 C5 156.9(2) . . ?
C8 Fe02 C6 153.7(2) . . ?
C8 Fe02 C9 41.1(2) . . ?
C8 Fe02 C10 69.04(19) . . ?
C8 Fe02 C11 71.03(19) . . ?
C9 Fe02 C4 113.3(2) . . ?
C9 Fe02 C5 129.9(2) . . ?
C9 Fe02 C10 40.2(2) . . ?
C10 Fe02 C4 134.9(2) . . ?
C10 Fe02 C5 118.8(2) . . ?
C11 Fe02 C4 169.9(2) . . ?
C11 Fe02 C5 130.1(2) . . ?
C11 Fe02 C6 105.5(2) . . ?
C11 Fe02 C9 69.5(2) . . ?
C11 Fe02 C10 41.1(2) . . ?
C1 N2 C2 126.7(4) . . ?
C1 N2 C17 118.1(4) . . ?
C2 N2 C17 114.0(4) . . ?
N2 C2 Fe02 125.1(3) . . ?
C3 C2 Fe02 71.4(3) . . ?
C3 C2 N2 127.0(4) . . ?
C3 C2 C6 108.5(4) . . ?
C6 C2 Fe02 72.3(3) . . ?
C6 C2 N2 124.3(4) . . ?
Fe02 C3 H3 127.6 . . ?
C2 C3 Fe02 66.2(3) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 Fe02 71.6(3) . . ?
C4 C3 C2 107.8(4) . . ?
C4 C3 H3 126.1 . . ?
Fe02 C4 H4 128.3 . . ?
C3 C4 Fe02 67.7(3) . . ?
C3 C4 H4 125.7 . . ?
C3 C4 C5 108.6(5) . . ?
C5 C4 Fe02 69.8(3) . . ?
C5 C4 H4 125.7 . . ?
Fe02 C5 H5 127.6 . . ?
C4 C5 Fe02 69.8(3) . . ?
C4 C5 H5 126.0 . . ?
C4 C5 C6 108.1(5) . . ?
C6 C5 Fe02 68.2(3) . . ?
C6 C5 H5 126.0 . . ?
Fe02 C6 H6 128.8 . . ?
C2 C6 Fe02 65.6(3) . . ?
C2 C6 C5 106.9(4) . . ?
C2 C6 H6 126.5 . . ?
C5 C6 Fe02 70.6(3) . . ?
C5 C6 H6 126.5 . . ?
N1 C7 Fe02 124.0(3) . . ?
N1 C7 C11 123.9(4) . . ?
C8 C7 N1 128.3(4) . . ?
C8 C7 Fe02 70.5(3) . . ?
C8 C7 C11 107.9(4) . . ?
C11 C7 Fe02 71.4(3) . . ?
Fe02 C8 H8 127.5 . . ?
C7 C8 Fe02 66.9(3) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 Fe02 71.1(3) . . ?
C9 C8 C7 107.9(4) . . ?
C9 C8 H8 126.1 . . ?
Fe02 C9 H9 127.6 . . ?
C8 C9 Fe02 67.8(3) . . ?
C8 C9 H9 125.6 . . ?
C10 C9 Fe02 70.5(3) . . ?
C10 C9 C8 108.8(5) . . ?
C10 C9 H9 125.6 . . ?
Fe02 C10 H10 128.7 . . ?
C9 C10 Fe02 69.3(3) . . ?
C9 C10 H10 125.4 . . ?
C9 C10 C11 109.2(4) . . ?
C11 C10 Fe02 68.3(3) . . ?
C11 C10 H10 125.4 . . ?
P1 C11 Fe02 126.5(2) . . ?
C7 C11 P1 123.4(4) . . ?
C7 C11 Fe02 65.6(2) . . ?
C10 C11 P1 130.5(3) . . ?
C10 C11 Fe02 70.6(3) . . ?
C10 C11 C7 106.2(4) . . ?
N1 C12 H12A 107.7 . . ?
N1 C12 H12B 107.7 . . ?
N1 C12 C13 118.6(4) . . ?
H12A C12 H12B 107.1 . . ?
C13 C12 H12A 107.7 . . ?
C13 C12 H12B 107.7 . . ?
C14 C13 C12 113.3(4) . . ?
C14 C13 C15 107.4(4) . . ?
C15 C13 C12 104.2(4) . . ?
C16 C13 C12 111.5(4) . . ?
C16 C13 C14 110.5(4) . . ?
C16 C13 C15 109.7(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 H17A 107.6 . . ?
N2 C17 H17B 107.6 . . ?
N2 C17 C18 119.0(4) . . ?
H17A C17 H17B 107.0 . . ?
C18 C17 H17A 107.6 . . ?
C18 C17 H17B 107.6 . . ?
C19 C18 C17 113.9(4) . . ?
C19 C18 C20 108.4(4) . . ?
C20 C18 C17 103.8(4) . . ?
C21 C18 C17 110.3(4) . . ?
C21 C18 C19 110.3(4) . . ?
C21 C18 C20 109.9(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 P1 117.8(4) . . ?
C23 C22 C27 118.4(4) . . ?
C27 C22 P1 123.8(4) . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.8(5) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 119.9(5) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.1(5) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 119.9(5) . . ?
C27 C26 H26 120.0 . . ?
C22 C27 C26 120.8(5) . . ?
C22 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C29 C28 P1 117.4(4) . . ?
C29 C28 C33 118.3(5) . . ?
C33 C28 P1 124.1(4) . . ?
C28 C29 H29 119.0 . . ?
C28 C29 C30 122.0(5) . . ?
C30 C29 H29 119.0 . . ?
C29 C30 H30 120.6 . . ?
C31 C30 C29 118.8(6) . . ?
C31 C30 H30 120.6 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.1(5) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.7(6) . . ?
C33 C32 H32 119.2 . . ?
C28 C33 H33 120.5 . . ?
C32 C33 C28 119.0(5) . . ?
C32 C33 H33 120.5 . . ?
Rh1 C34 H34 114.0 . . ?
C35 C34 Rh1 71.4(3) . . ?
C35 C34 H34 114.0 . . ?
C35 C34 C41 125.4(5) . . ?
C41 C34 Rh1 110.1(3) . . ?
C41 C34 H34 114.0 . . ?
Rh1 C35 H35 113.7 . . ?
C34 C35 Rh1 70.4(3) . . ?
C34 C35 H35 113.7 . . ?
C34 C35 C36 124.7(5) . . ?
C36 C35 Rh1 113.1(3) . . ?
C36 C35 H35 113.7 . . ?
C35 C36 H36A 108.9 . . ?
C35 C36 H36B 108.9 . . ?
C35 C36 C37 113.5(4) . . ?
H36A C36 H36B 107.7 . . ?
C37 C36 H36A 108.9 . . ?
C37 C36 H36B 108.9 . . ?
C36 C37 H37A 109.0 . . ?
C36 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
C38 C37 C36 112.9(4) . . ?
C38 C37 H37A 109.0 . . ?
C38 C37 H37B 109.0 . . ?
Rh1 C38 H38 113.8 . . ?
C37 C38 Rh1 109.2(4) . . ?
C37 C38 H38 113.8 . . ?
C39 C38 Rh1 72.7(3) . . ?
C39 C38 C37 125.8(5) . . ?
C39 C38 H38 113.8 . . ?
Rh1 C39 H39 114.4 . . ?
C38 C39 Rh1 71.1(3) . . ?
C38 C39 H39 114.4 . . ?
C38 C39 C40 123.2(5) . . ?
C40 C39 Rh1 111.7(4) . . ?
C40 C39 H39 114.4 . . ?
C39 C40 H40A 109.2 . . ?
C39 C40 H40B 109.2 . . ?
C39 C40 C41 112.1(5) . . ?
H40A C40 H40B 107.9 . . ?
C41 C40 H40A 109.2 . . ?
C41 C40 H40B 109.2 . . ?
C34 C41 C40 113.1(4) . . ?
C34 C41 H41A 109.0 . . ?
C34 C41 H41B 109.0 . . ?
C40 C41 H41A 109.0 . . ?
C40 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
C42 O1 H1 109.5 . . ?
C43 O2 H2 109.5 . . ?
O1 C42 H42A 109.5 . . ?
O1 C42 H42B 109.5 . . ?
O1 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O2 C43 H43A 109.5 . . ?
O2 C43 H43B 109.5 . . ?
O2 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O2 0.84 1.93 2.748(6) 166.3 .

_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_i3025
_database_code_depnum_ccdc_archive 'CCDC 2108490'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel, Germany
Germany
;
_audit_update_record             
;
2021-09-09 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_audit_creation_date             2020-11-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H50 Cl Fe N2 Rh Si'
_chemical_formula_sum            'C32 H50 Cl Fe N2 Rh Si'
_chemical_formula_weight         685.04
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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      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                   10.0905(5)
_cell_length_b                   18.0609(9)
_cell_length_c                   18.3689(9)
_cell_angle_alpha                96.230(4)
_cell_angle_beta                 98.922(4)
_cell_angle_gamma                94.876(4)
_cell_volume                     3269.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23934
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      1.50
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.854
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_T_max  0.9662
_exptl_absorpt_correction_T_min  0.5078
_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    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25921
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.847
_diffrn_reflns_theta_min         2.054
_diffrn_ambient_temperature      100(2)
_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 0.981
_diffrn_measurement_details      
;
 204 frames, detector distance = 120 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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Genix Mo HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9432
_reflns_number_total             13789
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.597
_refine_diff_density_min         -1.193
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         13789
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      1.103
_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)+(0.0773P)²+4.1308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1573
_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
 C59, C60, C63, C64, C31, C32, C28, C27
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0001
 C13, C12, N1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0001
3.a Ternary CH refined with riding coordinates:
 C25(H25), C26(H26), C29(H29), C30(H30), C38(H38), C57(H57), C58(H58),
 C61(H61), C62(H62)
3.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C17(H17A,H17B), C27(H27A,H27B), C28(H28A,H28B), C31(H31A,
 H31B), C32(H32A,H32B), C44(H44A,H44B), C49(H49A,H49B), C59(H59A,H59B),
 C60(H60A,H60B), C63(H63A,H63B), C64(H64A,H64B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C36(H36),
 C37(H37), C40(H40), C41(H41), C42(H42), C43(H43)
3.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C24(H24A,H24B,H24C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C)
;
_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
Rh1 Rh 0.93840(4) 0.19344(2) 0.36782(2) 0.02951(11) Uani 1 1 d . . . . .
Fe1 Fe 0.68973(7) 0.31439(4) 0.13098(4) 0.03346(18) Uani 1 1 d . . . . .
Cl1 Cl 1.04987(15) 0.31567(8) 0.37921(8) 0.0470(4) Uani 1 1 d . . . . .
Si1 Si 0.62346(16) 0.12764(10) 0.05349(9) 0.0435(4) Uani 1 1 d . . . . .
N1 N 0.8699(4) 0.2139(2) 0.2085(2) 0.0324(9) Uani 1 1 d . U . . .
C1 C 0.8244(5) 0.2242(3) 0.2742(3) 0.0308(11) Uani 1 1 d . . . . .
N2 N 0.7166(4) 0.2625(2) 0.2816(2) 0.0299(9) Uani 1 1 d . . . . .
C2 C 0.8320(5) 0.2496(3) 0.1425(3) 0.0306(11) Uani 1 1 d . . . . .
C3 C 0.7351(5) 0.2174(3) 0.0770(3) 0.0338(12) Uani 1 1 d . . . . .
C4 C 0.7335(5) 0.2754(3) 0.0289(3) 0.0349(12) Uani 1 1 d . . . . .
H4 H 0.6783 0.2724 -0.0183 0.042 Uiso 1 1 calc R . . . .
C5 C 0.8260(5) 0.3373(3) 0.0624(3) 0.0363(12) Uani 1 1 d . . . . .
H5 H 0.8432 0.3823 0.0416 0.044 Uiso 1 1 calc R . . . .
C6 C 0.8886(5) 0.3208(3) 0.1324(3) 0.0356(12) Uani 1 1 d . . . . .
H6 H 0.9565 0.3521 0.1663 0.043 Uiso 1 1 calc R . . . .
C7 C 0.6472(5) 0.3048(3) 0.2292(3) 0.0345(12) Uani 1 1 d . . . . .
C8 C 0.5302(5) 0.2784(3) 0.1750(3) 0.0374(12) Uani 1 1 d . . . . .
H8 H 0.4841 0.2293 0.1673 0.045 Uiso 1 1 calc R . . . .
C9 C 0.4956(6) 0.3385(4) 0.1349(3) 0.0463(15) Uani 1 1 d . . . . .
H9 H 0.4234 0.3366 0.0947 0.056 Uiso 1 1 calc R . . . .
C10 C 0.5881(6) 0.4022(4) 0.1656(3) 0.0455(15) Uani 1 1 d . . . . .
H10 H 0.5878 0.4504 0.1493 0.055 Uiso 1 1 calc R . . . .
C11 C 0.6800(6) 0.3820(3) 0.2241(3) 0.0383(12) Uani 1 1 d . . . . .
H11 H 0.7512 0.4142 0.2547 0.046 Uiso 1 1 calc R . . . .
C12 C 0.9654(7) 0.1570(4) 0.1974(4) 0.0590(16) Uani 1 1 d . U . . .
H12A H 0.9961 0.1420 0.2470 0.071 Uiso 1 1 calc R . . . .
H12B H 0.9108 0.1126 0.1677 0.071 Uiso 1 1 calc R . . . .
C13 C 1.0853(7) 0.1686(5) 0.1641(4) 0.0610(18) Uani 1 1 d . U . . .
C14 C 1.0686(6) 0.1785(4) 0.0813(4) 0.0522(16) Uani 1 1 d . . . . .
H14A H 1.0156 0.1343 0.0520 0.078 Uiso 1 1 calc GR . . . .
H14B H 1.1576 0.1847 0.0664 0.078 Uiso 1 1 calc GR . . . .
H14C H 1.0219 0.2230 0.0728 0.078 Uiso 1 1 calc GR . . . .
C15 C 1.1776(6) 0.1092(4) 0.1802(4) 0.0529(16) Uani 1 1 d . . . . .
H15A H 1.1990 0.1085 0.2340 0.079 Uiso 1 1 calc GR . . . .
H15B H 1.2610 0.1201 0.1605 0.079 Uiso 1 1 calc GR . . . .
H15C H 1.1330 0.0603 0.1566 0.079 Uiso 1 1 calc GR . . . .
C16 C 1.1697(8) 0.2448(5) 0.2087(5) 0.075(2) Uani 1 1 d . . . . .
H16A H 1.1201 0.2877 0.1978 0.112 Uiso 1 1 calc GR . . . .
H16B H 1.2581 0.2513 0.1931 0.112 Uiso 1 1 calc GR . . . .
H16C H 1.1819 0.2414 0.2621 0.112 Uiso 1 1 calc GR . . . .
C17 C 0.6869(5) 0.2815(3) 0.3576(3) 0.0314(11) Uani 1 1 d . . . . .
H17A H 0.7209 0.3346 0.3743 0.038 Uiso 1 1 calc R . . . .
H17B H 0.7394 0.2510 0.3909 0.038 Uiso 1 1 calc R . . . .
C18 C 0.5372(5) 0.2703(3) 0.3687(3) 0.0344(12) Uani 1 1 d . . . . .
C19 C 0.4687(5) 0.1941(3) 0.3326(3) 0.0389(13) Uani 1 1 d . . . . .
H19A H 0.4728 0.1889 0.2793 0.058 Uiso 1 1 calc GR . . . .
H19B H 0.3742 0.1897 0.3397 0.058 Uiso 1 1 calc GR . . . .
H19C H 0.5149 0.1547 0.3554 0.058 Uiso 1 1 calc GR . . . .
C20 C 0.4559(6) 0.3334(3) 0.3453(3) 0.0399(13) Uani 1 1 d . . . . .
H20A H 0.5063 0.3817 0.3666 0.060 Uiso 1 1 calc GR . . . .
H20B H 0.3693 0.3288 0.3632 0.060 Uiso 1 1 calc GR . . . .
H20C H 0.4399 0.3304 0.2910 0.060 Uiso 1 1 calc GR . . . .
C21 C 0.5447(6) 0.2718(4) 0.4529(3) 0.0460(14) Uani 1 1 d . . . . .
H21A H 0.5968 0.2318 0.4701 0.069 Uiso 1 1 calc GR . . . .
H21B H 0.4534 0.2643 0.4646 0.069 Uiso 1 1 calc GR . . . .
H21C H 0.5888 0.3204 0.4779 0.069 Uiso 1 1 calc GR . . . .
C22 C 0.6074(7) 0.0794(4) 0.1371(4) 0.0565(17) Uani 1 1 d . . . . .
H22A H 0.6906 0.0569 0.1525 0.085 Uiso 1 1 calc GR . . . .
H22B H 0.5314 0.0401 0.1251 0.085 Uiso 1 1 calc GR . . . .
H22C H 0.5917 0.1158 0.1777 0.085 Uiso 1 1 calc GR . . . .
C23 C 0.6986(8) 0.0685(4) -0.0153(4) 0.072(2) Uani 1 1 d . . . . .
H23A H 0.7040 0.0945 -0.0591 0.108 Uiso 1 1 calc GR . . . .
H23B H 0.6420 0.0207 -0.0302 0.108 Uiso 1 1 calc GR . . . .
H23C H 0.7893 0.0591 0.0070 0.108 Uiso 1 1 calc GR . . . .
C24 C 0.4532(6) 0.1469(4) 0.0079(4) 0.062(2) Uani 1 1 d . . . . .
H24A H 0.4092 0.1751 0.0443 0.093 Uiso 1 1 calc GR . . . .
H24B H 0.3983 0.0994 -0.0113 0.093 Uiso 1 1 calc GR . . . .
H24C H 0.4629 0.1762 -0.0332 0.093 Uiso 1 1 calc GR . . . .
C25 C 0.8873(6) 0.0765(3) 0.3425(3) 0.0404(13) Uani 1 1 d . . . . .
H25 H 0.8432 0.0604 0.2899 0.048 Uiso 1 1 calc R . . . .
C26 C 0.8013(5) 0.1057(3) 0.3877(3) 0.0346(12) Uani 1 1 d . . . . .
H26 H 0.7068 0.1065 0.3616 0.042 Uiso 1 1 calc R . . . .
C27 C 0.8121(7) 0.0992(5) 0.4694(4) 0.064(2) Uani 1 1 d . U . . .
H27A H 0.7302 0.1168 0.4861 0.077 Uiso 1 1 calc R . . . .
H27B H 0.8113 0.0455 0.4759 0.077 Uiso 1 1 calc R . . . .
C28 C 0.9284(6) 0.1392(4) 0.5182(3) 0.0532(17) Uani 1 1 d . U . . .
H28A H 0.9791 0.1021 0.5436 0.064 Uiso 1 1 calc R . . . .
H28B H 0.8957 0.1720 0.5569 0.064 Uiso 1 1 calc R . . . .
C29 C 1.0243(5) 0.1860(3) 0.4836(3) 0.0324(11) Uani 1 1 d . . . . .
H29 H 1.0603 0.2351 0.5135 0.039 Uiso 1 1 calc R . . . .
C30 C 1.1081(5) 0.1574(3) 0.4383(3) 0.0407(13) Uani 1 1 d . . . . .
H30 H 1.1949 0.1895 0.4411 0.049 Uiso 1 1 calc R . . . .
C31 C 1.1166(7) 0.0754(4) 0.4174(5) 0.078(3) Uani 1 1 d . U . . .
H31A H 1.1980 0.0702 0.3941 0.093 Uiso 1 1 calc R . . . .
H31B H 1.1302 0.0516 0.4637 0.093 Uiso 1 1 calc R . . . .
C32 C 1.0035(7) 0.0336(4) 0.3680(4) 0.0574(17) Uani 1 1 d . U . . .
H32A H 0.9691 -0.0080 0.3931 0.069 Uiso 1 1 calc R . . . .
H32B H 1.0366 0.0111 0.3235 0.069 Uiso 1 1 calc R . . . .
Rh2 Rh 0.43457(4) 0.80933(2) 0.26985(2) 0.02752(11) Uani 1 1 d . . . . .
Fe2 Fe 0.13517(7) 0.53696(4) 0.20221(4) 0.02953(17) Uani 1 1 d . . . . .
Cl2 Cl 0.49420(13) 0.75841(8) 0.15662(7) 0.0373(3) Uani 1 1 d . . . . .
Si2 Si 0.15226(14) 0.56016(8) 0.39608(8) 0.0317(3) Uani 1 1 d . . . . .
N3 N 0.3589(4) 0.6492(2) 0.2841(2) 0.0256(8) Uani 1 1 d . . . . .
N4 N 0.1857(4) 0.7049(2) 0.2135(2) 0.0288(9) Uani 1 1 d . . . . .
C33 C 0.3086(5) 0.7095(3) 0.2572(3) 0.0254(10) Uani 1 1 d . . . . .
C34 C 0.3051(4) 0.5726(3) 0.2669(3) 0.0269(10) Uani 1 1 d . . . . .
C35 C 0.2192(5) 0.5317(3) 0.3095(3) 0.0291(11) Uani 1 1 d . . . . .
C36 C 0.1921(5) 0.4577(3) 0.2705(3) 0.0315(11) Uani 1 1 d . . . . .
H36 H 0.1371 0.4181 0.2844 0.038 Uiso 1 1 calc R . . . .
C37 C 0.2589(5) 0.4520(3) 0.2081(3) 0.0324(11) Uani 1 1 d . . . . .
H37 H 0.2563 0.4086 0.1735 0.039 Uiso 1 1 calc R . . . .
C38 C 0.3309(5) 0.5234(3) 0.2069(3) 0.0308(11) Uani 1 1 d . . . . .
H38 H 0.3878 0.5365 0.1692 0.037 Uiso 1 1 calc R . . . .
C39 C 0.0995(5) 0.6383(3) 0.1831(3) 0.0327(11) Uani 1 1 d . . . . .
C40 C -0.0091(5) 0.6052(3) 0.2130(3) 0.0341(12) Uani 1 1 d . . . . .
H40 H -0.0384 0.6237 0.2576 0.041 Uiso 1 1 calc R . . . .
C41 C -0.0669(5) 0.5394(3) 0.1645(3) 0.0367(13) Uani 1 1 d . . . . .
H41 H -0.1404 0.5059 0.1716 0.044 Uiso 1 1 calc R . . . .
C42 C 0.0048(5) 0.5326(3) 0.1036(3) 0.0379(13) Uani 1 1 d . . . . .
H42 H -0.0116 0.4937 0.0632 0.045 Uiso 1 1 calc R . . . .
C43 C 0.1063(5) 0.5951(3) 0.1143(3) 0.0353(12) Uani 1 1 d . . . . .
H43 H 0.1673 0.6059 0.0814 0.042 Uiso 1 1 calc R . . . .
C44 C 0.4785(5) 0.6629(3) 0.3444(3) 0.0288(10) Uani 1 1 d . . . . .
H44A H 0.4476 0.6518 0.3910 0.035 Uiso 1 1 calc R . . . .
H44B H 0.5093 0.7171 0.3507 0.035 Uiso 1 1 calc R . . . .
C45 C 0.6034(5) 0.6197(3) 0.3365(3) 0.0330(11) Uani 1 1 d . . . . .
C46 C 0.6492(5) 0.6259(3) 0.2631(3) 0.0402(13) Uani 1 1 d . . . . .
H46A H 0.5769 0.6038 0.2227 0.060 Uiso 1 1 calc GR . . . .
H46B H 0.7293 0.5992 0.2607 0.060 Uiso 1 1 calc GR . . . .
H46C H 0.6714 0.6788 0.2580 0.060 Uiso 1 1 calc GR . . . .
C47 C 0.7121(5) 0.6606(3) 0.3984(3) 0.0409(13) Uani 1 1 d . . . . .
H47A H 0.7314 0.7124 0.3888 0.061 Uiso 1 1 calc GR . . . .
H47B H 0.7944 0.6353 0.4000 0.061 Uiso 1 1 calc GR . . . .
H47C H 0.6802 0.6604 0.4461 0.061 Uiso 1 1 calc GR . . . .
C48 C 0.5816(5) 0.5376(3) 0.3505(3) 0.0341(12) Uani 1 1 d . . . . .
H48A H 0.5493 0.5351 0.3979 0.051 Uiso 1 1 calc GR . . . .
H48B H 0.6671 0.5152 0.3523 0.051 Uiso 1 1 calc GR . . . .
H48C H 0.5146 0.5099 0.3103 0.051 Uiso 1 1 calc GR . . . .
C49 C 0.1521(5) 0.7704(3) 0.1742(3) 0.0335(12) Uani 1 1 d . . . . .
H49A H 0.1665 0.7589 0.1223 0.040 Uiso 1 1 calc R . . . .
H49B H 0.2179 0.8134 0.1973 0.040 Uiso 1 1 calc R . . . .
C50 C 0.0102(6) 0.7958(4) 0.1721(4) 0.0486(16) Uani 1 1 d . . . . .
C51 C -0.0327(6) 0.8015(4) 0.2481(4) 0.0584(18) Uani 1 1 d . . . . .
H51A H -0.0341 0.7523 0.2660 0.088 Uiso 1 1 calc GR . . . .
H51B H -0.1231 0.8183 0.2444 0.088 Uiso 1 1 calc GR . . . .
H51C H 0.0313 0.8375 0.2830 0.088 Uiso 1 1 calc GR . . . .
C52 C -0.0966(6) 0.7466(5) 0.1144(4) 0.068(2) Uani 1 1 d . . . . .
H52A H -0.0655 0.7418 0.0663 0.102 Uiso 1 1 calc GR . . . .
H52B H -0.1815 0.7697 0.1097 0.102 Uiso 1 1 calc GR . . . .
H52C H -0.1111 0.6969 0.1303 0.102 Uiso 1 1 calc GR . . . .
C53 C 0.0230(7) 0.8740(4) 0.1460(5) 0.076(3) Uani 1 1 d . . . . .
H53A H 0.0896 0.9075 0.1820 0.113 Uiso 1 1 calc GR . . . .
H53B H -0.0646 0.8942 0.1421 0.113 Uiso 1 1 calc GR . . . .
H53C H 0.0521 0.8701 0.0974 0.113 Uiso 1 1 calc GR . . . .
C54 C 0.1463(6) 0.6634(3) 0.4131(3) 0.0393(13) Uani 1 1 d . . . . .
H54A H 0.2317 0.6893 0.4057 0.059 Uiso 1 1 calc GR . . . .
H54B H 0.1321 0.6773 0.4642 0.059 Uiso 1 1 calc GR . . . .
H54C H 0.0720 0.6781 0.3785 0.059 Uiso 1 1 calc GR . . . .
C55 C 0.2657(6) 0.5267(3) 0.4732(3) 0.0415(13) Uani 1 1 d . . . . .
H55A H 0.2595 0.4718 0.4658 0.062 Uiso 1 1 calc GR . . . .
H55B H 0.2382 0.5434 0.5207 0.062 Uiso 1 1 calc GR . . . .
H55C H 0.3589 0.5472 0.4736 0.062 Uiso 1 1 calc GR . . . .
C56 C -0.0217(5) 0.5120(3) 0.3879(3) 0.0399(13) Uani 1 1 d . . . . .
H56A H -0.0796 0.5266 0.3450 0.060 Uiso 1 1 calc GR . . . .
H56B H -0.0584 0.5264 0.4331 0.060 Uiso 1 1 calc GR . . . .
H56C H -0.0185 0.4576 0.3813 0.060 Uiso 1 1 calc GR . . . .
C57 C 0.3305(6) 0.8746(4) 0.3397(3) 0.0455(14) Uani 1 1 d . . . . .
H57 H 0.2361 0.8530 0.3401 0.055 Uiso 1 1 calc R . . . .
C58 C 0.4293(5) 0.8411(3) 0.3838(3) 0.0353(12) Uani 1 1 d . . . . .
H58 H 0.3922 0.8000 0.4095 0.042 Uiso 1 1 calc R . . . .
C59 C 0.5606(6) 0.8822(4) 0.4248(4) 0.0534(15) Uani 1 1 d . U . . .
H59A H 0.5407 0.9287 0.4529 0.064 Uiso 1 1 calc R . . . .
H59B H 0.6011 0.8507 0.4614 0.064 Uiso 1 1 calc R . . . .
C60 C 0.6606(7) 0.9019(5) 0.3784(4) 0.070(2) Uani 1 1 d . U . . .
H60A H 0.7401 0.8748 0.3923 0.084 Uiso 1 1 calc R . . . .
H60B H 0.6902 0.9561 0.3909 0.084 Uiso 1 1 calc R . . . .
C61 C 0.6188(5) 0.8865(3) 0.2965(3) 0.0393(13) Uani 1 1 d . . . . .
H61 H 0.6926 0.8706 0.2696 0.047 Uiso 1 1 calc R . . . .
C62 C 0.5226(6) 0.9203(3) 0.2543(4) 0.0455(15) Uani 1 1 d . . . . .
H62 H 0.5390 0.9259 0.2027 0.055 Uiso 1 1 calc R . . . .
C63 C 0.4490(9) 0.9792(4) 0.2876(6) 0.085(3) Uani 1 1 d . U . . .
H63A H 0.5154 1.0146 0.3228 0.102 Uiso 1 1 calc R . . . .
H63B H 0.4100 1.0073 0.2476 0.102 Uiso 1 1 calc R . . . .
C64 C 0.3420(8) 0.9552(4) 0.3264(5) 0.073(2) Uani 1 1 d . U . . .
H64A H 0.2553 0.9652 0.2978 0.088 Uiso 1 1 calc R . . . .
H64B H 0.3546 0.9865 0.3751 0.088 Uiso 1 1 calc R . . . .


_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
Rh1 Cl1 2.3636(14) . ?
Rh1 C1 2.072(5) . ?
Rh1 C25 2.114(6) . ?
Rh1 C26 2.114(5) . ?
Rh1 C29 2.192(5) . ?
Rh1 C30 2.171(5) . ?
Fe1 C2 1.929(5) . ?
Fe1 C3 2.041(6) . ?
Fe1 C4 2.056(5) . ?
Fe1 C5 2.050(5) . ?
Fe1 C6 1.997(5) . ?
Fe1 C7 1.941(5) . ?
Fe1 C8 2.002(5) . ?
Fe1 C9 2.053(6) . ?
Fe1 C10 2.057(6) . ?
Fe1 C11 2.012(6) . ?
Si1 C3 1.862(6) . ?
Si1 C22 1.868(6) . ?
Si1 C23 1.859(8) . ?
Si1 C24 1.868(7) . ?
N1 C1 1.356(7) . ?
N1 C2 1.449(6) . ?
N1 C12 1.486(7) . ?
C1 N2 1.355(6) . ?
N2 C7 1.430(6) . ?
N2 C17 1.483(6) . ?
C2 C3 1.459(7) . ?
C2 C6 1.406(7) . ?
C3 C4 1.441(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.413(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.415(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.432(7) . ?
C7 C11 1.422(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.414(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.424(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.408(8) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.449(9) . ?
C13 C14 1.534(9) . ?
C13 C15 1.503(8) . ?
C13 C16 1.622(11) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
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 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.555(7) . ?
C18 C19 1.519(8) . ?
C18 C20 1.521(7) . ?
C18 C21 1.533(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
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 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
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 H25 1.0000 . ?
C25 C26 1.388(8) . ?
C25 C32 1.502(8) . ?
C26 H26 1.0000 . ?
C26 C27 1.507(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.446(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.491(7) . ?
C29 H29 1.0000 . ?
C29 C30 1.369(8) . ?
C30 H30 1.0000 . ?
C30 C31 1.504(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.442(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
Rh2 Cl2 2.3666(14) . ?
Rh2 C33 2.086(5) . ?
Rh2 C57 2.107(6) . ?
Rh2 C58 2.119(5) . ?
Rh2 C61 2.183(5) . ?
Rh2 C62 2.189(5) . ?
Fe2 C34 1.944(4) . ?
Fe2 C35 2.036(5) . ?
Fe2 C36 2.063(5) . ?
Fe2 C37 2.060(5) . ?
Fe2 C38 2.000(5) . ?
Fe2 C39 1.952(5) . ?
Fe2 C40 2.005(5) . ?
Fe2 C41 2.055(5) . ?
Fe2 C42 2.056(5) . ?
Fe2 C43 2.017(5) . ?
Si2 C35 1.862(5) . ?
Si2 C54 1.865(6) . ?
Si2 C55 1.866(5) . ?
Si2 C56 1.869(5) . ?
N3 C33 1.348(6) . ?
N3 C34 1.427(6) . ?
N3 C44 1.489(6) . ?
N4 C33 1.359(6) . ?
N4 C39 1.430(6) . ?
N4 C49 1.486(6) . ?
C34 C35 1.462(6) . ?
C34 C38 1.410(7) . ?
C35 C36 1.428(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.415(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.430(7) . ?
C38 H38 1.0000 . ?
C39 C40 1.416(7) . ?
C39 C43 1.424(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.429(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.423(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.434(7) . ?
C43 H43 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.555(7) . ?
C45 C46 1.505(8) . ?
C45 C47 1.528(7) . ?
C45 C48 1.537(7) . ?
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 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.536(7) . ?
C50 C51 1.520(10) . ?
C50 C52 1.534(10) . ?
C50 C53 1.543(9) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57 1.0000 . ?
C57 C58 1.405(8) . ?
C57 C64 1.499(9) . ?
C58 H58 1.0000 . ?
C58 C59 1.508(8) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.465(9) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.486(9) . ?
C61 H61 1.0000 . ?
C61 C62 1.375(8) . ?
C62 H62 1.0000 . ?
C62 C63 1.480(10) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.444(11) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?

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 Rh1 Cl1 84.47(14) . . ?
C1 Rh1 C25 97.2(2) . . ?
C1 Rh1 C26 98.2(2) . . ?
C1 Rh1 C29 162.4(2) . . ?
C1 Rh1 C30 159.5(2) . . ?
C25 Rh1 Cl1 163.19(17) . . ?
C25 Rh1 C26 38.3(2) . . ?
C25 Rh1 C29 93.5(2) . . ?
C25 Rh1 C30 81.8(2) . . ?
C26 Rh1 Cl1 158.15(16) . . ?
C26 Rh1 C29 81.7(2) . . ?
C26 Rh1 C30 93.5(2) . . ?
C29 Rh1 Cl1 89.27(14) . . ?
C30 Rh1 Cl1 90.83(17) . . ?
C30 Rh1 C29 36.6(2) . . ?
C2 Fe1 C3 43.0(2) . . ?
C2 Fe1 C4 69.8(2) . . ?
C2 Fe1 C5 69.7(2) . . ?
C2 Fe1 C6 41.9(2) . . ?
C2 Fe1 C7 93.2(2) . . ?
C2 Fe1 C8 112.4(2) . . ?
C2 Fe1 C9 152.3(2) . . ?
C2 Fe1 C10 153.6(2) . . ?
C2 Fe1 C11 113.7(2) . . ?
C3 Fe1 C4 41.2(2) . . ?
C3 Fe1 C5 69.8(2) . . ?
C3 Fe1 C9 123.1(2) . . ?
C3 Fe1 C10 162.6(2) . . ?
C4 Fe1 C10 132.4(2) . . ?
C5 Fe1 C4 40.3(2) . . ?
C5 Fe1 C9 134.1(2) . . ?
C5 Fe1 C10 116.0(2) . . ?
C6 Fe1 C3 71.3(2) . . ?
C6 Fe1 C4 68.9(2) . . ?
C6 Fe1 C5 40.9(2) . . ?
C6 Fe1 C8 148.6(2) . . ?
C6 Fe1 C9 164.6(3) . . ?
C6 Fe1 C10 124.5(2) . . ?
C6 Fe1 C11 101.1(2) . . ?
C7 Fe1 C3 114.0(2) . . ?
C7 Fe1 C4 155.0(2) . . ?
C7 Fe1 C5 150.8(2) . . ?
C7 Fe1 C6 110.9(2) . . ?
C7 Fe1 C8 42.6(2) . . ?
C7 Fe1 C9 70.1(2) . . ?
C7 Fe1 C10 69.7(2) . . ?
C7 Fe1 C11 42.1(2) . . ?
C8 Fe1 C3 101.8(2) . . ?
C8 Fe1 C4 126.2(2) . . ?
C8 Fe1 C5 165.9(2) . . ?
C8 Fe1 C9 40.8(2) . . ?
C8 Fe1 C10 68.8(2) . . ?
C8 Fe1 C11 70.3(2) . . ?
C9 Fe1 C4 117.1(2) . . ?
C9 Fe1 C10 40.5(3) . . ?
C11 Fe1 C3 152.0(2) . . ?
C11 Fe1 C4 161.8(2) . . ?
C11 Fe1 C5 122.5(2) . . ?
C11 Fe1 C9 68.9(2) . . ?
C11 Fe1 C10 40.5(2) . . ?
C3 Si1 C22 112.2(3) . . ?
C3 Si1 C24 109.1(3) . . ?
C22 Si1 C24 109.8(3) . . ?
C23 Si1 C3 106.5(3) . . ?
C23 Si1 C22 111.0(4) . . ?
C23 Si1 C24 108.1(4) . . ?
C1 N1 C2 128.0(4) . . ?
C1 N1 C12 119.5(4) . . ?
C2 N1 C12 112.4(4) . . ?
N1 C1 Rh1 118.7(3) . . ?
N2 C1 Rh1 119.3(4) . . ?
N2 C1 N1 121.4(4) . . ?
C1 N2 C7 127.7(4) . . ?
C1 N2 C17 117.8(4) . . ?
C7 N2 C17 112.3(4) . . ?
N1 C2 Fe1 124.0(4) . . ?
N1 C2 C3 126.1(4) . . ?
C3 C2 Fe1 72.6(3) . . ?
C6 C2 Fe1 71.6(3) . . ?
C6 C2 N1 123.5(4) . . ?
C6 C2 C3 110.3(4) . . ?
Si1 C3 Fe1 126.3(3) . . ?
C2 C3 Fe1 64.4(3) . . ?
C2 C3 Si1 133.1(4) . . ?
C4 C3 Fe1 70.0(3) . . ?
C4 C3 Si1 123.0(4) . . ?
C4 C3 C2 103.7(4) . . ?
Fe1 C4 H4 128.2 . . ?
C3 C4 Fe1 68.8(3) . . ?
C3 C4 H4 125.0 . . ?
C5 C4 Fe1 69.6(3) . . ?
C5 C4 C3 110.1(5) . . ?
C5 C4 H4 125.0 . . ?
Fe1 C5 H5 128.1 . . ?
C4 C5 Fe1 70.1(3) . . ?
C4 C5 H5 125.8 . . ?
C4 C5 C6 108.3(5) . . ?
C6 C5 Fe1 67.5(3) . . ?
C6 C5 H5 125.8 . . ?
Fe1 C6 H6 127.2 . . ?
C2 C6 Fe1 66.4(3) . . ?
C2 C6 C5 107.5(5) . . ?
C2 C6 H6 126.3 . . ?
C5 C6 Fe1 71.6(3) . . ?
C5 C6 H6 126.3 . . ?
N2 C7 Fe1 124.9(4) . . ?
N2 C7 C8 126.5(5) . . ?
C8 C7 Fe1 71.0(3) . . ?
C11 C7 Fe1 71.6(3) . . ?
C11 C7 N2 125.4(5) . . ?
C11 C7 C8 108.0(5) . . ?
Fe1 C8 H8 127.3 . . ?
C7 C8 Fe1 66.4(3) . . ?
C7 C8 H8 126.2 . . ?
C9 C8 Fe1 71.5(3) . . ?
C9 C8 C7 107.6(5) . . ?
C9 C8 H8 126.2 . . ?
Fe1 C9 H9 128.0 . . ?
C8 C9 Fe1 67.7(3) . . ?
C8 C9 H9 126.0 . . ?
C8 C9 C10 108.0(5) . . ?
C10 C9 Fe1 69.9(3) . . ?
C10 C9 H9 126.0 . . ?
Fe1 C10 H10 128.3 . . ?
C9 C10 Fe1 69.6(3) . . ?
C9 C10 H10 125.7 . . ?
C11 C10 Fe1 68.0(3) . . ?
C11 C10 C9 108.6(5) . . ?
C11 C10 H10 125.7 . . ?
Fe1 C11 H11 127.6 . . ?
C7 C11 Fe1 66.3(3) . . ?
C7 C11 H11 126.1 . . ?
C10 C11 Fe1 71.5(3) . . ?
C10 C11 C7 107.7(5) . . ?
C10 C11 H11 126.1 . . ?
N1 C12 H12A 106.1 . . ?
N1 C12 H12B 106.1 . . ?
H12A C12 H12B 106.3 . . ?
C13 C12 N1 124.8(6) . . ?
C13 C12 H12A 106.1 . . ?
C13 C12 H12B 106.1 . . ?
C12 C13 C14 118.6(6) . . ?
C12 C13 C15 110.7(6) . . ?
C12 C13 C16 106.3(6) . . ?
C14 C13 C16 106.4(6) . . ?
C15 C13 C14 109.9(6) . . ?
C15 C13 C16 103.7(6) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 H17A 107.9 . . ?
N2 C17 H17B 107.9 . . ?
N2 C17 C18 117.6(4) . . ?
H17A C17 H17B 107.2 . . ?
C18 C17 H17A 107.9 . . ?
C18 C17 H17B 107.9 . . ?
C19 C18 C17 111.9(4) . . ?
C19 C18 C20 111.8(4) . . ?
C19 C18 C21 107.6(4) . . ?
C20 C18 C17 113.5(4) . . ?
C20 C18 C21 107.2(5) . . ?
C21 C18 C17 104.4(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Rh1 C25 H25 113.8 . . ?
C26 C25 Rh1 70.8(3) . . ?
C26 C25 H25 113.8 . . ?
C26 C25 C32 124.9(6) . . ?
C32 C25 Rh1 111.8(4) . . ?
C32 C25 H25 113.8 . . ?
Rh1 C26 H26 114.0 . . ?
C25 C26 Rh1 70.8(3) . . ?
C25 C26 H26 114.0 . . ?
C25 C26 C27 124.6(6) . . ?
C27 C26 Rh1 111.4(4) . . ?
C27 C26 H26 114.0 . . ?
C26 C27 H27A 108.0 . . ?
C26 C27 H27B 108.0 . . ?
H27A C27 H27B 107.2 . . ?
C28 C27 C26 117.3(5) . . ?
C28 C27 H27A 108.0 . . ?
C28 C27 H27B 108.0 . . ?
C27 C28 H28A 108.0 . . ?
C27 C28 H28B 108.0 . . ?
C27 C28 C29 117.1(5) . . ?
H28A C28 H28B 107.3 . . ?
C29 C28 H28A 108.0 . . ?
C29 C28 H28B 108.0 . . ?
Rh1 C29 H29 114.5 . . ?
C28 C29 Rh1 110.0(3) . . ?
C28 C29 H29 114.5 . . ?
C30 C29 Rh1 70.9(3) . . ?
C30 C29 C28 124.1(6) . . ?
C30 C29 H29 114.5 . . ?
Rh1 C30 H30 114.1 . . ?
C29 C30 Rh1 72.6(3) . . ?
C29 C30 H30 114.1 . . ?
C29 C30 C31 124.7(6) . . ?
C31 C30 Rh1 109.7(4) . . ?
C31 C30 H30 114.1 . . ?
C30 C31 H31A 108.0 . . ?
C30 C31 H31B 108.0 . . ?
H31A C31 H31B 107.2 . . ?
C32 C31 C30 117.4(5) . . ?
C32 C31 H31A 108.0 . . ?
C32 C31 H31B 108.0 . . ?
C25 C32 H32A 108.2 . . ?
C25 C32 H32B 108.2 . . ?
C31 C32 C25 116.6(6) . . ?
C31 C32 H32A 108.2 . . ?
C31 C32 H32B 108.2 . . ?
H32A C32 H32B 107.3 . . ?
C33 Rh2 Cl2 83.56(13) . . ?
C33 Rh2 C57 98.2(2) . . ?
C33 Rh2 C58 97.4(2) . . ?
C33 Rh2 C61 159.3(2) . . ?
C33 Rh2 C62 162.6(2) . . ?
C57 Rh2 Cl2 157.04(17) . . ?
C57 Rh2 C58 38.8(2) . . ?
C57 Rh2 C61 93.6(2) . . ?
C57 Rh2 C62 81.4(3) . . ?
C58 Rh2 Cl2 163.97(15) . . ?
C58 Rh2 C61 81.3(2) . . ?
C58 Rh2 C62 93.2(2) . . ?
C61 Rh2 Cl2 92.12(17) . . ?
C61 Rh2 C62 36.7(2) . . ?
C62 Rh2 Cl2 90.12(19) . . ?
C34 Fe2 C35 43.02(19) . . ?
C34 Fe2 C36 69.75(19) . . ?
C34 Fe2 C37 70.0(2) . . ?
C34 Fe2 C38 41.9(2) . . ?
C34 Fe2 C39 92.4(2) . . ?
C34 Fe2 C40 113.0(2) . . ?
C34 Fe2 C41 153.8(2) . . ?
C34 Fe2 C42 151.5(2) . . ?
C34 Fe2 C43 111.2(2) . . ?
C35 Fe2 C36 40.8(2) . . ?
C35 Fe2 C37 69.4(2) . . ?
C35 Fe2 C41 125.3(2) . . ?
C35 Fe2 C42 164.9(2) . . ?
C37 Fe2 C36 40.1(2) . . ?
C38 Fe2 C35 70.8(2) . . ?
C38 Fe2 C36 68.7(2) . . ?
C38 Fe2 C37 41.2(2) . . ?
C38 Fe2 C40 149.2(2) . . ?
C38 Fe2 C41 162.7(2) . . ?
C38 Fe2 C42 122.7(2) . . ?
C38 Fe2 C43 100.1(2) . . ?
C39 Fe2 C35 112.9(2) . . ?
C39 Fe2 C36 153.4(2) . . ?
C39 Fe2 C37 151.7(2) . . ?
C39 Fe2 C38 111.3(2) . . ?
C39 Fe2 C40 41.9(2) . . ?
C39 Fe2 C41 70.1(2) . . ?
C39 Fe2 C42 70.3(2) . . ?
C39 Fe2 C43 42.0(2) . . ?
C40 Fe2 C35 102.8(2) . . ?
C40 Fe2 C36 126.5(2) . . ?
C40 Fe2 C37 165.7(2) . . ?
C40 Fe2 C41 41.2(2) . . ?
C40 Fe2 C42 69.2(2) . . ?
C40 Fe2 C43 69.8(2) . . ?
C41 Fe2 C36 118.3(2) . . ?
C41 Fe2 C37 133.3(2) . . ?
C41 Fe2 C42 40.5(2) . . ?
C42 Fe2 C36 133.6(2) . . ?
C42 Fe2 C37 115.3(2) . . ?
C43 Fe2 C35 149.7(2) . . ?
C43 Fe2 C36 162.8(2) . . ?
C43 Fe2 C37 123.0(2) . . ?
C43 Fe2 C41 69.0(2) . . ?
C43 Fe2 C42 41.2(2) . . ?
C35 Si2 C54 112.3(2) . . ?
C35 Si2 C55 106.3(2) . . ?
C35 Si2 C56 108.5(2) . . ?
C54 Si2 C55 111.0(3) . . ?
C54 Si2 C56 109.2(3) . . ?
C55 Si2 C56 109.5(3) . . ?
C33 N3 C34 128.1(4) . . ?
C33 N3 C44 117.6(4) . . ?
C34 N3 C44 114.1(4) . . ?
C33 N4 C39 126.9(4) . . ?
C33 N4 C49 117.8(4) . . ?
C39 N4 C49 112.7(4) . . ?
N3 C33 Rh2 118.6(3) . . ?
N3 C33 N4 122.4(4) . . ?
N4 C33 Rh2 118.4(3) . . ?
N3 C34 Fe2 124.8(3) . . ?
N3 C34 C35 126.0(4) . . ?
C35 C34 Fe2 71.8(3) . . ?
C38 C34 Fe2 71.2(3) . . ?
C38 C34 N3 124.9(4) . . ?
C38 C34 C35 109.1(4) . . ?
Si2 C35 Fe2 128.8(3) . . ?
C34 C35 Fe2 65.1(3) . . ?
C34 C35 Si2 132.1(4) . . ?
C36 C35 Fe2 70.6(3) . . ?
C36 C35 Si2 122.9(4) . . ?
C36 C35 C34 105.0(4) . . ?
Fe2 C36 H36 128.4 . . ?
C35 C36 Fe2 68.6(3) . . ?
C35 C36 H36 124.9 . . ?
C37 C36 Fe2 69.8(3) . . ?
C37 C36 C35 110.3(4) . . ?
C37 C36 H36 124.9 . . ?
Fe2 C37 H37 128.1 . . ?
C36 C37 Fe2 70.1(3) . . ?
C36 C37 H37 126.3 . . ?
C36 C37 C38 107.5(5) . . ?
C38 C37 Fe2 67.1(3) . . ?
C38 C37 H37 126.3 . . ?
Fe2 C38 H38 125.9 . . ?
C34 C38 Fe2 66.9(3) . . ?
C34 C38 C37 108.1(4) . . ?
C34 C38 H38 125.9 . . ?
C37 C38 Fe2 71.6(3) . . ?
C37 C38 H38 125.9 . . ?
N4 C39 Fe2 125.2(3) . . ?
C40 C39 Fe2 71.0(3) . . ?
C40 C39 N4 127.2(5) . . ?
C40 C39 C43 108.2(5) . . ?
C43 C39 Fe2 71.4(3) . . ?
C43 C39 N4 124.6(4) . . ?
Fe2 C40 H40 127.2 . . ?
C39 C40 Fe2 67.1(3) . . ?
C39 C40 H40 125.9 . . ?
C39 C40 C41 108.2(5) . . ?
C41 C40 Fe2 71.3(3) . . ?
C41 C40 H40 125.9 . . ?
Fe2 C41 H41 128.3 . . ?
C40 C41 Fe2 67.5(3) . . ?
C40 C41 H41 126.0 . . ?
C42 C41 Fe2 69.8(3) . . ?
C42 C41 C40 108.0(5) . . ?
C42 C41 H41 126.0 . . ?
Fe2 C42 H42 127.8 . . ?
C41 C42 Fe2 69.7(3) . . ?
C41 C42 H42 126.2 . . ?
C41 C42 C43 107.7(5) . . ?
C43 C42 Fe2 67.9(3) . . ?
C43 C42 H42 126.2 . . ?
Fe2 C43 H43 128.0 . . ?
C39 C43 Fe2 66.6(3) . . ?
C39 C43 C42 107.9(5) . . ?
C39 C43 H43 126.1 . . ?
C42 C43 Fe2 70.9(3) . . ?
C42 C43 H43 126.1 . . ?
N3 C44 H44A 107.5 . . ?
N3 C44 H44B 107.5 . . ?
N3 C44 C45 119.3(4) . . ?
H44A C44 H44B 107.0 . . ?
C45 C44 H44A 107.5 . . ?
C45 C44 H44B 107.5 . . ?
C46 C45 C44 111.8(4) . . ?
C46 C45 C47 108.8(4) . . ?
C46 C45 C48 111.3(5) . . ?
C47 C45 C44 103.3(4) . . ?
C47 C45 C48 108.3(4) . . ?
C48 C45 C44 113.0(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 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N4 C49 H49A 107.7 . . ?
N4 C49 H49B 107.7 . . ?
N4 C49 C50 118.6(4) . . ?
H49A C49 H49B 107.1 . . ?
C50 C49 H49A 107.7 . . ?
C50 C49 H49B 107.7 . . ?
C49 C50 C53 104.0(5) . . ?
C51 C50 C49 112.2(5) . . ?
C51 C50 C52 110.6(5) . . ?
C51 C50 C53 109.9(6) . . ?
C52 C50 C49 112.9(6) . . ?
C52 C50 C53 106.9(6) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si2 C54 H54A 109.5 . . ?
Si2 C54 H54B 109.5 . . ?
Si2 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si2 C55 H55A 109.5 . . ?
Si2 C55 H55B 109.5 . . ?
Si2 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si2 C56 H56A 109.5 . . ?
Si2 C56 H56B 109.5 . . ?
Si2 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Rh2 C57 H57 113.9 . . ?
C58 C57 Rh2 71.1(3) . . ?
C58 C57 H57 113.9 . . ?
C58 C57 C64 124.7(6) . . ?
C64 C57 Rh2 111.6(5) . . ?
C64 C57 H57 113.9 . . ?
Rh2 C58 H58 114.0 . . ?
C57 C58 Rh2 70.1(3) . . ?
C57 C58 H58 114.0 . . ?
C57 C58 C59 124.2(6) . . ?
C59 C58 Rh2 112.7(4) . . ?
C59 C58 H58 114.0 . . ?
C58 C59 H59A 108.4 . . ?
C58 C59 H59B 108.4 . . ?
H59A C59 H59B 107.5 . . ?
C60 C59 C58 115.5(5) . . ?
C60 C59 H59A 108.4 . . ?
C60 C59 H59B 108.4 . . ?
C59 C60 H60A 107.9 . . ?
C59 C60 H60B 107.9 . . ?
C59 C60 C61 117.5(5) . . ?
H60A C60 H60B 107.2 . . ?
C61 C60 H60A 107.9 . . ?
C61 C60 H60B 107.9 . . ?
Rh2 C61 H61 113.7 . . ?
C60 C61 Rh2 110.0(4) . . ?
C60 C61 H61 113.7 . . ?
C62 C61 Rh2 71.9(3) . . ?
C62 C61 C60 126.1(6) . . ?
C62 C61 H61 113.7 . . ?
Rh2 C62 H62 115.1 . . ?
C61 C62 Rh2 71.4(3) . . ?
C61 C62 H62 115.1 . . ?
C61 C62 C63 121.9(7) . . ?
C63 C62 Rh2 110.3(5) . . ?
C63 C62 H62 115.1 . . ?
C62 C63 H63A 108.0 . . ?
C62 C63 H63B 108.0 . . ?
H63A C63 H63B 107.2 . . ?
C64 C63 C62 117.2(6) . . ?
C64 C63 H63A 108.0 . . ?
C64 C63 H63B 108.0 . . ?
C57 C64 H64A 108.1 . . ?
C57 C64 H64B 108.1 . . ?
C63 C64 C57 116.7(6) . . ?
C63 C64 H64A 108.1 . . ?
C63 C64 H64B 108.1 . . ?
H64A C64 H64B 107.3 . . ?

_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 0.000 40.0 0.0 ?
2 0.500 0.500 0.000 203.4 46.1 ?

_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_i3114
_database_code_depnum_ccdc_archive 'CCDC 2108493'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel, Germany
Germany
;
_audit_update_record             
;
2021-09-09 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_audit_creation_date             2020-11-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H35 Fe N2 P Si2 Sn'
_chemical_formula_sum            'C28 H35 Fe N2 P Si2 Sn'
_chemical_formula_weight         661.27
_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'
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'
P P 0.1023 0.0942 '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'
Sn Sn -0.6537 1.4246 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.6357(8)
_cell_length_b                   10.9872(4)
_cell_length_c                   18.1148(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.104(4)
_cell_angle_gamma                90
_cell_volume                     2825.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19176
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      1.61
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.756
_exptl_absorpt_coefficient_mu    1.559
_exptl_absorpt_correction_T_max  0.9142
_exptl_absorpt_correction_T_min  0.7251
_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    1.555
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13349
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.685
_diffrn_reflns_theta_min         1.610
_diffrn_ambient_temperature      100(2)
_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 0.993
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
 156 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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Genix Mo HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4473
_reflns_number_total             5295
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0292
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0403P)²+4.0285P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0822
_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 Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_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 0.78840(2) 0.36224(2) 0.58191(2) 0.01758(8) Uani 1 1 d . . . . .
Fe1 Fe 0.74097(3) 0.14499(4) 0.41282(3) 0.01871(12) Uani 1 1 d . . . . .
P1 P 0.61875(5) 0.24392(7) 0.53217(5) 0.01807(18) Uani 1 1 d . . . . .
Si1 Si 0.91938(6) 0.11771(8) 0.64453(5) 0.02005(19) Uani 1 1 d . . . . .
N1 N 0.82184(18) 0.1739(2) 0.58275(15) 0.0178(5) Uani 1 1 d . . . . .
C1 C 0.7683(2) 0.1033(3) 0.52420(18) 0.0186(6) Uani 1 1 d . . . . .
Si2 Si 0.82018(6) 0.54903(8) 0.44604(5) 0.0209(2) Uani 1 1 d . . . . .
N2 N 0.80346(18) 0.4035(2) 0.47321(15) 0.0193(6) Uani 1 1 d . . . . .
C2 C 0.6700(2) 0.1229(3) 0.49341(19) 0.0192(7) Uani 1 1 d . . . . .
C3 C 0.6372(2) 0.0385(3) 0.43355(19) 0.0230(7) Uani 1 1 d . . . . .
H3 H 0.5746 0.0316 0.4031 0.028 Uiso 1 1 calc R . . . .
C4 C 0.7150(2) -0.0331(3) 0.42791(19) 0.0254(7) Uani 1 1 d . . . . .
H4 H 0.7140 -0.0974 0.3927 0.030 Uiso 1 1 calc R . . . .
C5 C 0.7949(2) 0.0066(3) 0.48342(19) 0.0216(7) Uani 1 1 d . . . . .
H5 H 0.8565 -0.0266 0.4918 0.026 Uiso 1 1 calc R . . . .
C6 C 0.7863(2) 0.3195(3) 0.41260(18) 0.0200(7) Uani 1 1 d . . . . .
C7 C 0.6999(2) 0.3023(3) 0.35735(18) 0.0217(7) Uani 1 1 d . . . . .
H7 H 0.6426 0.3441 0.3557 0.026 Uiso 1 1 calc R . . . .
C8 C 0.7136(2) 0.2133(3) 0.30576(19) 0.0270(8) Uani 1 1 d . . . . .
H8 H 0.6674 0.1849 0.2628 0.032 Uiso 1 1 calc R . . . .
C9 C 0.8077(2) 0.1730(3) 0.32845(19) 0.0265(7) Uani 1 1 d . . . . .
H9 H 0.8360 0.1125 0.3038 0.032 Uiso 1 1 calc R . . . .
C10 C 0.8522(2) 0.2387(3) 0.39426(19) 0.0221(7) Uani 1 1 d . . . . .
H10 H 0.9161 0.2299 0.4217 0.026 Uiso 1 1 calc R . . . .
C11 C 1.0194(2) 0.0956(4) 0.6004(2) 0.0324(8) Uani 1 1 d . . . . .
H11A H 1.0102 0.0203 0.5706 0.049 Uiso 1 1 calc GR . . . .
H11B H 1.0780 0.0903 0.6403 0.049 Uiso 1 1 calc GR . . . .
H11C H 1.0229 0.1646 0.5669 0.049 Uiso 1 1 calc GR . . . .
C12 C 0.9552(2) 0.2284(3) 0.72274(18) 0.0242(7) Uani 1 1 d . . . . .
H12A H 0.9739 0.3048 0.7027 0.036 Uiso 1 1 calc GR . . . .
H12B H 1.0086 0.1956 0.7613 0.036 Uiso 1 1 calc GR . . . .
H12C H 0.9023 0.2435 0.7458 0.036 Uiso 1 1 calc GR . . . .
C13 C 0.8934(3) -0.0313(3) 0.6825(2) 0.0311(8) Uani 1 1 d . . . . .
H13A H 0.8439 -0.0213 0.7099 0.047 Uiso 1 1 calc GR . . . .
H13B H 0.9505 -0.0630 0.7174 0.047 Uiso 1 1 calc GR . . . .
H13C H 0.8721 -0.0886 0.6404 0.047 Uiso 1 1 calc GR . . . .
C14 C 0.7102(3) 0.6143(4) 0.3875(3) 0.0439(11) Uani 1 1 d . . . . .
H14A H 0.6829 0.5582 0.3458 0.066 Uiso 1 1 calc GR . . . .
H14B H 0.7238 0.6924 0.3663 0.066 Uiso 1 1 calc GR . . . .
H14C H 0.6654 0.6269 0.4191 0.066 Uiso 1 1 calc GR . . . .
C15 C 0.9091(3) 0.5520(3) 0.3895(2) 0.0344(9) Uani 1 1 d . . . . .
H15A H 0.9706 0.5289 0.4218 0.052 Uiso 1 1 calc GR . . . .
H15B H 0.9129 0.6342 0.3695 0.052 Uiso 1 1 calc GR . . . .
H15C H 0.8911 0.4944 0.3471 0.052 Uiso 1 1 calc GR . . . .
C16 C 0.8601(3) 0.6480(3) 0.5299(2) 0.0301(8) Uani 1 1 d . . . . .
H16A H 0.8646 0.7322 0.5131 0.045 Uiso 1 1 calc GR . . . .
H16B H 0.9220 0.6208 0.5593 0.045 Uiso 1 1 calc GR . . . .
H16C H 0.8148 0.6438 0.5617 0.045 Uiso 1 1 calc GR . . . .
C17 C 0.5848(2) 0.1794(3) 0.61262(18) 0.0195(7) Uani 1 1 d . . . . .
C18 C 0.6328(2) 0.0807(3) 0.65002(19) 0.0240(7) Uani 1 1 d . . . . .
H18 H 0.6806 0.0430 0.6307 0.029 Uiso 1 1 calc R . . . .
C19 C 0.6123(2) 0.0364(3) 0.71460(19) 0.0269(8) Uani 1 1 d . . . . .
H19 H 0.6457 -0.0318 0.7399 0.032 Uiso 1 1 calc R . . . .
C20 C 0.5435(3) 0.0903(3) 0.7430(2) 0.0291(8) Uani 1 1 d . . . . .
H20 H 0.5295 0.0598 0.7880 0.035 Uiso 1 1 calc R . . . .
C21 C 0.4952(2) 0.1882(3) 0.7063(2) 0.0278(8) Uani 1 1 d . . . . .
H21 H 0.4473 0.2253 0.7257 0.033 Uiso 1 1 calc R . . . .
C22 C 0.5158(2) 0.2328(3) 0.64184(19) 0.0234(7) Uani 1 1 d . . . . .
H22 H 0.4822 0.3013 0.6169 0.028 Uiso 1 1 calc R . . . .
C23 C 0.5100(2) 0.2852(3) 0.46722(18) 0.0187(6) Uani 1 1 d . . . . .
C24 C 0.4342(2) 0.2059(3) 0.45222(19) 0.0242(7) Uani 1 1 d . . . . .
H24 H 0.4398 0.1279 0.4756 0.029 Uiso 1 1 calc R . . . .
C25 C 0.3511(2) 0.2402(3) 0.4036(2) 0.0282(8) Uani 1 1 d . . . . .
H25 H 0.2991 0.1857 0.3932 0.034 Uiso 1 1 calc R . . . .
C26 C 0.3422(2) 0.3524(3) 0.36999(19) 0.0253(7) Uani 1 1 d . . . . .
H26 H 0.2843 0.3757 0.3365 0.030 Uiso 1 1 calc R . . . .
C27 C 0.4166(2) 0.4307(3) 0.38458(19) 0.0241(7) Uani 1 1 d . . . . .
H27 H 0.4103 0.5087 0.3612 0.029 Uiso 1 1 calc R . . . .
C28 C 0.5005(2) 0.3979(3) 0.43281(18) 0.0208(7) Uani 1 1 d . . . . .
H28 H 0.5521 0.4528 0.4425 0.025 Uiso 1 1 calc R . . . .


_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 P1 2.7526(8) . ?
Sn1 N1 2.126(3) . ?
Sn1 N2 2.084(3) . ?
Fe1 C1 2.012(3) . ?
Fe1 C2 2.002(3) . ?
Fe1 C3 2.024(3) . ?
Fe1 C4 2.025(4) . ?
Fe1 C5 2.019(3) . ?
Fe1 C6 2.029(3) . ?
Fe1 C7 2.016(3) . ?
Fe1 C8 2.026(3) . ?
Fe1 C9 2.028(3) . ?
Fe1 C10 2.023(3) . ?
P1 C2 1.755(3) . ?
P1 C17 1.796(3) . ?
P1 C23 1.792(3) . ?
Si1 N1 1.701(3) . ?
Si1 C11 1.846(4) . ?
Si1 C12 1.844(3) . ?
Si1 C13 1.851(4) . ?
N1 C1 1.391(4) . ?
C1 C2 1.427(4) . ?
C1 C5 1.402(5) . ?
Si2 N2 1.708(3) . ?
Si2 C14 1.844(4) . ?
Si2 C15 1.842(4) . ?
Si2 C16 1.843(4) . ?
N2 C6 1.409(4) . ?
C2 C3 1.419(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.409(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.412(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.422(4) . ?
C6 C10 1.409(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.401(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.408(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.410(5) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
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 C18 1.377(5) . ?
C17 C22 1.381(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.366(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.371(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.367(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.365(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(5) . ?
C23 C28 1.378(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.369(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.367(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.362(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.371(5) . ?
C28 H28 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
N1 Sn1 P1 74.35(7) . . ?
N2 Sn1 P1 95.05(7) . . ?
N2 Sn1 N1 98.11(10) . . ?
C1 Fe1 C3 69.94(13) . . ?
C1 Fe1 C4 69.06(13) . . ?
C1 Fe1 C5 40.72(13) . . ?
C1 Fe1 C6 103.40(13) . . ?
C1 Fe1 C7 131.07(13) . . ?
C1 Fe1 C8 171.39(14) . . ?
C1 Fe1 C9 140.91(13) . . ?
C1 Fe1 C10 108.14(13) . . ?
C2 Fe1 C1 41.63(12) . . ?
C2 Fe1 C3 41.26(13) . . ?
C2 Fe1 C4 68.70(13) . . ?
C2 Fe1 C5 68.83(13) . . ?
C2 Fe1 C6 110.13(13) . . ?
C2 Fe1 C7 108.82(13) . . ?
C2 Fe1 C8 136.57(14) . . ?
C2 Fe1 C9 177.14(14) . . ?
C2 Fe1 C10 139.89(13) . . ?
C3 Fe1 C4 40.73(13) . . ?
C3 Fe1 C6 143.84(13) . . ?
C3 Fe1 C8 114.18(14) . . ?
C3 Fe1 C9 138.49(14) . . ?
C4 Fe1 C6 170.29(13) . . ?
C4 Fe1 C8 119.17(14) . . ?
C4 Fe1 C9 112.90(14) . . ?
C5 Fe1 C3 69.04(13) . . ?
C5 Fe1 C4 40.89(13) . . ?
C5 Fe1 C6 129.42(13) . . ?
C5 Fe1 C8 147.20(14) . . ?
C5 Fe1 C9 113.97(14) . . ?
C5 Fe1 C10 106.39(13) . . ?
C7 Fe1 C3 116.23(13) . . ?
C7 Fe1 C4 148.55(13) . . ?
C7 Fe1 C5 169.79(13) . . ?
C7 Fe1 C6 41.15(12) . . ?
C7 Fe1 C8 40.55(14) . . ?
C7 Fe1 C9 68.54(14) . . ?
C7 Fe1 C10 68.62(13) . . ?
C8 Fe1 C6 68.69(13) . . ?
C8 Fe1 C9 40.66(14) . . ?
C9 Fe1 C6 68.72(14) . . ?
C10 Fe1 C3 174.99(13) . . ?
C10 Fe1 C4 134.37(13) . . ?
C10 Fe1 C6 40.70(13) . . ?
C10 Fe1 C8 68.39(14) . . ?
C10 Fe1 C9 40.74(13) . . ?
C2 P1 Sn1 92.84(10) . . ?
C2 P1 C17 104.77(15) . . ?
C2 P1 C23 109.08(15) . . ?
C17 P1 Sn1 109.06(10) . . ?
C23 P1 Sn1 132.97(11) . . ?
C23 P1 C17 104.80(15) . . ?
N1 Si1 C11 112.91(16) . . ?
N1 Si1 C12 107.60(14) . . ?
N1 Si1 C13 110.49(15) . . ?
C11 Si1 C13 107.52(18) . . ?
C12 Si1 C11 108.20(17) . . ?
C12 Si1 C13 110.09(16) . . ?
Si1 N1 Sn1 120.86(14) . . ?
C1 N1 Sn1 116.8(2) . . ?
C1 N1 Si1 121.8(2) . . ?
N1 C1 Fe1 125.1(2) . . ?
N1 C1 C2 122.8(3) . . ?
N1 C1 C5 130.3(3) . . ?
C2 C1 Fe1 68.82(18) . . ?
C5 C1 Fe1 69.92(19) . . ?
C5 C1 C2 106.9(3) . . ?
N2 Si2 C14 111.32(16) . . ?
N2 Si2 C15 110.30(16) . . ?
N2 Si2 C16 110.73(15) . . ?
C15 Si2 C14 108.0(2) . . ?
C15 Si2 C16 108.84(18) . . ?
C16 Si2 C14 107.55(19) . . ?
Si2 N2 Sn1 122.09(14) . . ?
C6 N2 Sn1 123.7(2) . . ?
C6 N2 Si2 113.5(2) . . ?
P1 C2 Fe1 123.22(17) . . ?
C1 C2 Fe1 69.54(18) . . ?
C1 C2 P1 116.5(2) . . ?
C3 C2 Fe1 70.18(19) . . ?
C3 C2 P1 134.7(2) . . ?
C3 C2 C1 108.8(3) . . ?
Fe1 C3 H3 126.8 . . ?
C2 C3 Fe1 68.56(18) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 Fe1 69.66(19) . . ?
C4 C3 C2 106.9(3) . . ?
C4 C3 H3 126.5 . . ?
Fe1 C4 H4 126.9 . . ?
C3 C4 Fe1 69.60(19) . . ?
C3 C4 H4 125.7 . . ?
C3 C4 C5 108.6(3) . . ?
C5 C4 Fe1 69.35(19) . . ?
C5 C4 H4 125.7 . . ?
Fe1 C5 H5 126.8 . . ?
C1 C5 Fe1 69.36(18) . . ?
C1 C5 C4 108.8(3) . . ?
C1 C5 H5 125.6 . . ?
C4 C5 Fe1 69.76(19) . . ?
C4 C5 H5 125.6 . . ?
N2 C6 Fe1 127.8(2) . . ?
N2 C6 C7 126.5(3) . . ?
N2 C6 C10 126.5(3) . . ?
C7 C6 Fe1 68.93(18) . . ?
C10 C6 Fe1 69.40(19) . . ?
C10 C6 C7 107.1(3) . . ?
Fe1 C7 H7 125.7 . . ?
C6 C7 Fe1 69.92(18) . . ?
C6 C7 H7 125.8 . . ?
C8 C7 Fe1 70.1(2) . . ?
C8 C7 C6 108.3(3) . . ?
C8 C7 H7 125.8 . . ?
Fe1 C8 H8 126.7 . . ?
C7 C8 Fe1 69.33(19) . . ?
C7 C8 H8 125.9 . . ?
C7 C8 C9 108.3(3) . . ?
C9 C8 Fe1 69.72(19) . . ?
C9 C8 H8 125.9 . . ?
Fe1 C9 H9 126.3 . . ?
C8 C9 Fe1 69.6(2) . . ?
C8 C9 H9 126.2 . . ?
C8 C9 C10 107.7(3) . . ?
C10 C9 Fe1 69.45(19) . . ?
C10 C9 H9 126.2 . . ?
Fe1 C10 H10 126.2 . . ?
C6 C10 Fe1 69.90(18) . . ?
C6 C10 C9 108.6(3) . . ?
C6 C10 H10 125.7 . . ?
C9 C10 Fe1 69.81(19) . . ?
C9 C10 H10 125.7 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 P1 120.1(3) . . ?
C18 C17 C22 118.6(3) . . ?
C22 C17 P1 121.1(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C17 C22 H22 119.7 . . ?
C21 C22 C17 120.6(3) . . ?
C21 C22 H22 119.7 . . ?
C24 C23 P1 120.7(2) . . ?
C28 C23 P1 120.0(2) . . ?
C28 C23 C24 119.3(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.5(3) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 119.9(3) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 120.1(3) . . ?
C27 C28 H28 120.0 . . ?

_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_sv0888
_database_code_depnum_ccdc_archive 'CCDC 2108492'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel, Germany
Germany
;
_audit_update_record             
;
2021-09-09 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_audit_creation_date             2020-03-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H35 Fe N2 P Pb Si2'
_chemical_formula_sum            'C28 H35 Fe N2 P Pb Si2'
_chemical_formula_weight         749.77
_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'
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -4.0753 8.5060 '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      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                   10.3749(9)
_cell_length_b                   11.2394(14)
_cell_length_c                   15.5017(12)
_cell_angle_alpha                106.545(8)
_cell_angle_beta                 93.996(7)
_cell_angle_gamma                108.683(8)
_cell_volume                     1615.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    27724
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.61
_cell_measurement_theta_min      3.02
_shelx_estimated_absorpt_T_max   0.689
_shelx_estimated_absorpt_T_min   0.170
_exptl_absorpt_coefficient_mu    14.919
_exptl_absorpt_correction_T_max  0.5610
_exptl_absorpt_correction_T_min  0.0774
_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    1.541
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.027
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13110
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.923
_diffrn_reflns_theta_min         4.391
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
 1565 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_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5671
_reflns_number_total             5933
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.110
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5933
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0211
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0326P)²+2.4495P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0549
_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 Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
2.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_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 0.77433(2) 0.86342(2) 0.30868(2) 0.01747(5) Uani 1 1 d . . . . .
Fe1 Fe 0.45856(4) 0.52196(4) 0.22295(3) 0.01473(10) Uani 1 1 d . . . . .
P1 P 0.61886(8) 0.74826(7) 0.42874(5) 0.01655(14) Uani 1 1 d . . . . .
Si1 Si 0.90945(8) 0.61573(8) 0.23096(6) 0.01906(16) Uani 1 1 d . . . . .
Si2 Si 0.56153(9) 0.92030(8) 0.15839(6) 0.02166(17) Uani 1 1 d . . . . .
N1 N 0.7757(3) 0.6546(2) 0.27524(18) 0.0186(5) Uani 1 1 d . . . . .
N2 N 0.5847(3) 0.8091(3) 0.20917(17) 0.0187(5) Uani 1 1 d . . . . .
C1 C 0.6560(3) 0.5586(3) 0.2828(2) 0.0176(6) Uani 1 1 d . . . . .
C2 C 0.5701(3) 0.5844(3) 0.3505(2) 0.0175(6) Uani 1 1 d . . . . .
C3 C 0.4543(3) 0.4649(3) 0.3365(2) 0.0198(6) Uani 1 1 d . . . . .
H3 H 0.3817 0.4545 0.3711 0.024 Uiso 1 1 calc R . . . .
C4 C 0.4682(3) 0.3646(3) 0.2611(2) 0.0220(6) Uani 1 1 d . . . . .
H4 H 0.4063 0.2751 0.2369 0.026 Uiso 1 1 calc R . . . .
C5 C 0.5903(3) 0.4210(3) 0.2282(2) 0.0203(6) Uani 1 1 d . . . . .
H5 H 0.6231 0.3753 0.1782 0.024 Uiso 1 1 calc R . . . .
C6 C 0.4782(3) 0.6829(3) 0.1789(2) 0.0177(6) Uani 1 1 d . . . . .
C7 C 0.3506(3) 0.6429(3) 0.2132(2) 0.0190(6) Uani 1 1 d . . . . .
H7 H 0.3241 0.6968 0.2627 0.023 Uiso 1 1 calc R . . . .
C8 C 0.2713(3) 0.5089(3) 0.1601(2) 0.0216(6) Uani 1 1 d . . . . .
H8 H 0.1825 0.4584 0.1676 0.026 Uiso 1 1 calc R . . . .
C9 C 0.3482(3) 0.4634(3) 0.0939(2) 0.0220(6) Uani 1 1 d . . . . .
H9 H 0.3200 0.3775 0.0497 0.026 Uiso 1 1 calc R . . . .
C10 C 0.4757(3) 0.5704(3) 0.1061(2) 0.0205(6) Uani 1 1 d . . . . .
H10 H 0.5471 0.5670 0.0713 0.025 Uiso 1 1 calc R . . . .
C11 C 0.7280(3) 0.7485(3) 0.5261(2) 0.0191(6) Uani 1 1 d . . . . .
C12 C 0.7513(3) 0.8436(3) 0.6123(2) 0.0227(6) Uani 1 1 d . . . . .
H12 H 0.7064 0.9066 0.6213 0.027 Uiso 1 1 calc R . . . .
C13 C 0.8404(4) 0.8460(3) 0.6848(2) 0.0269(7) Uani 1 1 d . . . . .
H13 H 0.8567 0.9113 0.7430 0.032 Uiso 1 1 calc R . . . .
C14 C 0.9053(3) 0.7538(4) 0.6728(2) 0.0291(8) Uani 1 1 d . . . . .
H14 H 0.9638 0.7541 0.7229 0.035 Uiso 1 1 calc R . . . .
C15 C 0.8844(3) 0.6607(4) 0.5871(2) 0.0271(7) Uani 1 1 d . . . . .
H15 H 0.9300 0.5984 0.5784 0.033 Uiso 1 1 calc R . . . .
C16 C 0.7970(3) 0.6584(3) 0.5140(2) 0.0218(6) Uani 1 1 d . . . . .
H16 H 0.7841 0.5951 0.4554 0.026 Uiso 1 1 calc R . . . .
C17 C 0.4647(3) 0.7661(3) 0.4711(2) 0.0182(6) Uani 1 1 d . . . . .
C18 C 0.4062(3) 0.7016(3) 0.5313(2) 0.0235(6) Uani 1 1 d . . . . .
H18 H 0.4474 0.6476 0.5512 0.028 Uiso 1 1 calc R . . . .
C19 C 0.2880(4) 0.7162(3) 0.5621(2) 0.0277(7) Uani 1 1 d . . . . .
H19 H 0.2484 0.6719 0.6029 0.033 Uiso 1 1 calc R . . . .
C20 C 0.2274(3) 0.7951(3) 0.5335(2) 0.0275(7) Uani 1 1 d . . . . .
H20 H 0.1462 0.8045 0.5545 0.033 Uiso 1 1 calc R . . . .
C21 C 0.2851(3) 0.8602(3) 0.4743(2) 0.0246(7) Uani 1 1 d . . . . .
H21 H 0.2439 0.9146 0.4549 0.030 Uiso 1 1 calc R . . . .
C22 C 0.4041(3) 0.8459(3) 0.4431(2) 0.0217(6) Uani 1 1 d . . . . .
H22 H 0.4437 0.8909 0.4026 0.026 Uiso 1 1 calc R . . . .
C23 C 0.9778(4) 0.5318(4) 0.3012(2) 0.0288(7) Uani 1 1 d . . . . .
H23A H 1.0035 0.5885 0.3655 0.043 Uiso 1 1 calc GR . . . .
H23B H 1.0593 0.5163 0.2795 0.043 Uiso 1 1 calc GR . . . .
H23C H 0.9065 0.4467 0.2956 0.043 Uiso 1 1 calc GR . . . .
C24 C 1.0466(4) 0.7750(4) 0.2368(3) 0.0324(8) Uani 1 1 d . . . . .
H24A H 1.0118 0.8152 0.1965 0.049 Uiso 1 1 calc GR . . . .
H24B H 1.1283 0.7572 0.2173 0.049 Uiso 1 1 calc GR . . . .
H24C H 1.0716 0.8360 0.2998 0.049 Uiso 1 1 calc GR . . . .
C25 C 0.8661(4) 0.5065(4) 0.1088(2) 0.0367(9) Uani 1 1 d . . . . .
H25A H 0.8105 0.4156 0.1046 0.055 Uiso 1 1 calc GR . . . .
H25B H 0.9516 0.5072 0.0854 0.055 Uiso 1 1 calc GR . . . .
H25C H 0.8135 0.5396 0.0724 0.055 Uiso 1 1 calc GR . . . .
C26 C 0.7287(4) 1.0612(3) 0.1799(2) 0.0288(7) Uani 1 1 d . . . . .
H26A H 0.7601 1.1053 0.2459 0.043 Uiso 1 1 calc GR . . . .
H26B H 0.7156 1.1250 0.1515 0.043 Uiso 1 1 calc GR . . . .
H26C H 0.7982 1.0273 0.1535 0.043 Uiso 1 1 calc GR . . . .
C27 C 0.4985(5) 0.8363(4) 0.0326(3) 0.0470(11) Uani 1 1 d . . . . .
H27A H 0.5710 0.8103 0.0042 0.070 Uiso 1 1 calc GR . . . .
H27B H 0.4752 0.8975 0.0057 0.070 Uiso 1 1 calc GR . . . .
H27C H 0.4160 0.7571 0.0221 0.070 Uiso 1 1 calc GR . . . .
C28 C 0.4350(4) 0.9936(4) 0.2075(3) 0.0424(10) Uani 1 1 d . . . . .
H28A H 0.3471 0.9223 0.2017 0.064 Uiso 1 1 calc GR . . . .
H28B H 0.4202 1.0519 0.1744 0.064 Uiso 1 1 calc GR . . . .
H28C H 0.4710 1.0451 0.2722 0.064 Uiso 1 1 calc GR . . . .


_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 P1 2.8624(8) . ?
Pb1 N1 2.260(2) . ?
Pb1 N2 2.213(2) . ?
Fe1 C1 2.051(3) . ?
Fe1 C2 2.028(3) . ?
Fe1 C3 2.037(3) . ?
Fe1 C4 2.047(3) . ?
Fe1 C5 2.047(3) . ?
Fe1 C6 2.066(3) . ?
Fe1 C7 2.048(3) . ?
Fe1 C8 2.053(3) . ?
Fe1 C9 2.047(3) . ?
Fe1 C10 2.038(3) . ?
P1 C2 1.779(3) . ?
P1 C11 1.821(3) . ?
P1 C17 1.818(3) . ?
Si1 N1 1.714(3) . ?
Si1 C23 1.867(3) . ?
Si1 C24 1.869(4) . ?
Si1 C25 1.871(4) . ?
Si2 N2 1.722(3) . ?
Si2 C26 1.867(4) . ?
Si2 C27 1.870(4) . ?
Si2 C28 1.859(4) . ?
N1 C1 1.398(4) . ?
N2 C6 1.413(4) . ?
C1 C2 1.450(4) . ?
C1 C5 1.438(4) . ?
C2 C3 1.435(4) . ?
C3 C4 1.427(4) . ?
C4 C5 1.424(4) . ?
C6 C7 1.446(4) . ?
C6 C10 1.427(4) . ?
C7 C8 1.424(4) . ?
C8 C9 1.424(4) . ?
C9 C10 1.431(4) . ?
C11 C12 1.401(4) . ?
C11 C16 1.395(5) . ?
C12 C13 1.393(5) . ?
C13 C14 1.384(5) . ?
C14 C15 1.389(5) . ?
C15 C16 1.390(4) . ?
C17 C18 1.395(4) . ?
C17 C22 1.391(4) . ?
C18 C19 1.387(5) . ?
C19 C20 1.386(5) . ?
C20 C21 1.383(5) . ?
C21 C22 1.396(5) . ?

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 Pb1 P1 73.51(7) . . ?
N2 Pb1 P1 91.83(7) . . ?
N2 Pb1 N1 95.32(9) . . ?
C1 Fe1 C6 103.65(12) . . ?
C1 Fe1 C8 172.47(13) . . ?
C2 Fe1 C1 41.65(12) . . ?
C2 Fe1 C3 41.34(12) . . ?
C2 Fe1 C4 68.91(12) . . ?
C2 Fe1 C5 68.99(12) . . ?
C2 Fe1 C6 109.76(12) . . ?
C2 Fe1 C7 110.63(12) . . ?
C2 Fe1 C8 139.43(12) . . ?
C2 Fe1 C9 178.62(13) . . ?
C2 Fe1 C10 137.74(13) . . ?
C3 Fe1 C1 70.12(12) . . ?
C3 Fe1 C4 40.91(12) . . ?
C3 Fe1 C5 69.05(12) . . ?
C3 Fe1 C6 143.05(12) . . ?
C3 Fe1 C7 116.65(12) . . ?
C3 Fe1 C8 115.55(13) . . ?
C3 Fe1 C9 139.98(13) . . ?
C3 Fe1 C10 174.66(13) . . ?
C4 Fe1 C1 69.34(12) . . ?
C4 Fe1 C5 40.70(12) . . ?
C4 Fe1 C6 171.18(13) . . ?
C4 Fe1 C7 147.67(13) . . ?
C4 Fe1 C8 118.17(13) . . ?
C4 Fe1 C9 112.38(13) . . ?
C5 Fe1 C1 41.10(12) . . ?
C5 Fe1 C6 130.49(12) . . ?
C5 Fe1 C7 171.50(12) . . ?
C5 Fe1 C8 144.36(13) . . ?
C5 Fe1 C9 111.60(13) . . ?
C7 Fe1 C1 133.07(12) . . ?
C7 Fe1 C6 41.15(12) . . ?
C7 Fe1 C8 40.65(12) . . ?
C8 Fe1 C6 68.82(12) . . ?
C9 Fe1 C1 138.02(12) . . ?
C9 Fe1 C6 68.88(12) . . ?
C9 Fe1 C7 68.59(12) . . ?
C9 Fe1 C8 40.63(12) . . ?
C10 Fe1 C1 106.09(12) . . ?
C10 Fe1 C4 134.66(13) . . ?
C10 Fe1 C5 105.61(12) . . ?
C10 Fe1 C6 40.69(12) . . ?
C10 Fe1 C7 68.67(12) . . ?
C10 Fe1 C8 68.59(12) . . ?
C10 Fe1 C9 41.01(12) . . ?
C2 P1 Pb1 92.70(10) . . ?
C2 P1 C11 104.25(14) . . ?
C2 P1 C17 107.39(14) . . ?
C11 P1 Pb1 112.86(10) . . ?
C17 P1 Pb1 130.80(10) . . ?
C17 P1 C11 105.08(14) . . ?
N1 Si1 C23 109.08(14) . . ?
N1 Si1 C24 107.34(14) . . ?
N1 Si1 C25 115.50(15) . . ?
C23 Si1 C24 110.10(17) . . ?
C23 Si1 C25 108.06(18) . . ?
C24 Si1 C25 106.68(18) . . ?
N2 Si2 C26 109.35(14) . . ?
N2 Si2 C27 110.25(16) . . ?
N2 Si2 C28 111.79(17) . . ?
C26 Si2 C27 110.15(19) . . ?
C28 Si2 C26 106.64(18) . . ?
C28 Si2 C27 108.6(2) . . ?
Si1 N1 Pb1 120.61(13) . . ?
C1 N1 Pb1 116.31(18) . . ?
C1 N1 Si1 122.7(2) . . ?
Si2 N2 Pb1 120.68(13) . . ?
C6 N2 Pb1 124.36(19) . . ?
C6 N2 Si2 114.89(19) . . ?
N1 C1 Fe1 125.7(2) . . ?
N1 C1 C2 124.0(3) . . ?
N1 C1 C5 129.9(3) . . ?
C2 C1 Fe1 68.35(16) . . ?
C5 C1 Fe1 69.32(17) . . ?
C5 C1 C2 106.1(3) . . ?
P1 C2 Fe1 124.28(15) . . ?
C1 C2 Fe1 70.00(16) . . ?
C1 C2 P1 118.3(2) . . ?
C3 C2 Fe1 69.64(17) . . ?
C3 C2 P1 132.7(2) . . ?
C3 C2 C1 108.9(3) . . ?
C2 C3 Fe1 69.02(17) . . ?
C4 C3 Fe1 69.94(17) . . ?
C4 C3 C2 107.3(3) . . ?
C3 C4 Fe1 69.15(17) . . ?
C5 C4 Fe1 69.66(17) . . ?
C5 C4 C3 108.6(3) . . ?
C1 C5 Fe1 69.58(17) . . ?
C4 C5 Fe1 69.65(18) . . ?
C4 C5 C1 109.1(3) . . ?
N2 C6 Fe1 128.5(2) . . ?
N2 C6 C7 127.5(3) . . ?
N2 C6 C10 125.8(3) . . ?
C7 C6 Fe1 68.77(17) . . ?
C10 C6 Fe1 68.60(17) . . ?
C10 C6 C7 106.7(3) . . ?
C6 C7 Fe1 70.08(17) . . ?
C8 C7 Fe1 69.85(18) . . ?
C8 C7 C6 108.4(3) . . ?
C7 C8 Fe1 69.51(17) . . ?
C9 C8 Fe1 69.47(18) . . ?
C9 C8 C7 108.3(3) . . ?
C8 C9 Fe1 69.89(18) . . ?
C8 C9 C10 107.7(3) . . ?
C10 C9 Fe1 69.15(17) . . ?
C6 C10 Fe1 70.71(17) . . ?
C6 C10 C9 109.0(3) . . ?
C9 C10 Fe1 69.85(17) . . ?
C12 C11 P1 121.0(2) . . ?
C16 C11 P1 119.9(2) . . ?
C16 C11 C12 119.0(3) . . ?
C13 C12 C11 120.1(3) . . ?
C14 C13 C12 120.5(3) . . ?
C13 C14 C15 119.6(3) . . ?
C14 C15 C16 120.4(3) . . ?
C15 C16 C11 120.4(3) . . ?
C18 C17 P1 121.4(2) . . ?
C22 C17 P1 119.3(2) . . ?
C22 C17 C18 119.3(3) . . ?
C19 C18 C17 120.2(3) . . ?
C20 C19 C18 120.3(3) . . ?
C21 C20 C19 119.9(3) . . ?
C20 C21 C22 120.0(3) . . ?
C17 C22 C21 120.2(3) . . ?

_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 0.000 228.6 49.7 ?
2 0.000 0.000 0.500 26.8 0.0 ?

_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_i3176
_database_code_depnum_ccdc_archive 'CCDC 2108495'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel, Germany
Germany
;
_audit_update_record             
;
2021-09-09 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_audit_creation_date             2021-06-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H19 Fe I N2'
_chemical_formula_sum            'C24 H19 Fe I N2'
_chemical_formula_weight         518.16
_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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_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                   11.3314(5)
_cell_length_b                   13.1595(6)
_cell_length_c                   14.7468(7)
_cell_angle_alpha                109.107(4)
_cell_angle_beta                 100.846(4)
_cell_angle_gamma                98.487(4)
_cell_volume                     1988.20(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21572
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.22
_cell_measurement_theta_min      1.51
_shelx_estimated_absorpt_T_max   0.873
_shelx_estimated_absorpt_T_min   0.542
_exptl_absorpt_coefficient_mu    2.323
_exptl_absorpt_correction_T_max  0.8619
_exptl_absorpt_correction_T_min  0.4294
_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    1.731
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14234
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.702
_diffrn_reflns_theta_min         1.511
_diffrn_ambient_temperature      100(2)
_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 0.994
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
 206 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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Genix Mo HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6643
_reflns_number_total             7467
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7467
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0267
_refine_ls_restrained_S_all      1.076
_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)+(0.0204P)²+5.6137P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0686
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32),
 C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41),
  C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48)
;
_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
I1 I 0.07957(2) 0.08303(2) 0.93340(2) 0.02931(7) Uani 1 1 d . . . . .
Fe1 Fe 0.22511(4) 0.37539(4) 0.99225(3) 0.01943(10) Uani 1 1 d . . . . .
N1 N 0.3359(2) 0.1879(2) 0.8825(2) 0.0222(6) Uani 1 1 d . . . . .
C1 C 0.1316(3) 0.2219(3) 0.8996(3) 0.0227(7) Uani 1 1 d . . . . .
N2 N 0.4962(2) 0.3884(2) 1.0932(2) 0.0213(6) Uani 1 1 d . . . . .
C2 C 0.2467(3) 0.2486(3) 0.8757(2) 0.0218(7) Uani 1 1 d . . . . .
C3 C 0.2449(3) 0.3457(3) 0.8519(3) 0.0257(7) Uani 1 1 d . . . . .
H3 H 0.3094 0.3838 0.8342 0.031 Uiso 1 1 calc R . . . .
C4 C 0.1308(3) 0.3750(3) 0.8590(3) 0.0269(7) Uani 1 1 d . . . . .
H4 H 0.1055 0.4355 0.8459 0.032 Uiso 1 1 calc R . . . .
C5 C 0.0604(3) 0.2990(3) 0.8890(3) 0.0243(7) Uani 1 1 d . . . . .
H5 H -0.0195 0.2998 0.8999 0.029 Uiso 1 1 calc R . . . .
C6 C 0.3856(3) 0.4205(3) 1.1029(2) 0.0217(7) Uani 1 1 d . . . . .
C7 C 0.2832(3) 0.3739(3) 1.1317(2) 0.0240(7) Uani 1 1 d . . . . .
H7 H 0.2758 0.3101 1.1490 0.029 Uiso 1 1 calc R . . . .
C8 C 0.1947(3) 0.4394(3) 1.1301(3) 0.0295(8) Uani 1 1 d . . . . .
H8 H 0.1183 0.4276 1.1470 0.035 Uiso 1 1 calc R . . . .
C9 C 0.2396(3) 0.5257(3) 1.0988(3) 0.0289(8) Uani 1 1 d . . . . .
H9 H 0.1984 0.5812 1.0908 0.035 Uiso 1 1 calc R . . . .
C10 C 0.3568(3) 0.5143(3) 1.0817(3) 0.0229(7) Uani 1 1 d . . . . .
H10 H 0.4075 0.5608 1.0600 0.027 Uiso 1 1 calc R . . . .
C11 C 0.4314(3) 0.2057(3) 0.8513(2) 0.0223(7) Uani 1 1 d . . . . .
H11 H 0.4396 0.2592 0.8212 0.027 Uiso 1 1 calc R . . . .
C12 C 0.5288(3) 0.1453(3) 0.8607(2) 0.0223(7) Uani 1 1 d . . . . .
C13 C 0.6366(3) 0.1730(3) 0.8330(2) 0.0233(7) Uani 1 1 d . . . . .
H13 H 0.6453 0.2293 0.8061 0.028 Uiso 1 1 calc R . . . .
C14 C 0.7311(3) 0.1190(3) 0.8445(3) 0.0261(7) Uani 1 1 d . . . . .
H14 H 0.8039 0.1380 0.8250 0.031 Uiso 1 1 calc R . . . .
C15 C 0.7198(3) 0.0377(3) 0.8841(3) 0.0276(8) Uani 1 1 d . . . . .
H15 H 0.7859 0.0027 0.8942 0.033 Uiso 1 1 calc R . . . .
C16 C 0.6114(3) 0.0072(3) 0.9094(3) 0.0296(8) Uani 1 1 d . . . . .
H16 H 0.6026 -0.0502 0.9351 0.036 Uiso 1 1 calc R . . . .
C17 C 0.5165(3) 0.0602(3) 0.8970(3) 0.0265(7) Uani 1 1 d . . . . .
H17 H 0.4421 0.0383 0.9135 0.032 Uiso 1 1 calc R . . . .
C18 C 0.5298(3) 0.3212(3) 1.1331(2) 0.0225(7) Uani 1 1 d . . . . .
H18 H 0.4763 0.2907 1.1647 0.027 Uiso 1 1 calc R . . . .
C19 C 0.6483(3) 0.2896(3) 1.1317(2) 0.0231(7) Uani 1 1 d . . . . .
C20 C 0.7326(3) 0.3358(3) 1.0905(3) 0.0252(7) Uani 1 1 d . . . . .
H20 H 0.7138 0.3885 1.0621 0.030 Uiso 1 1 calc R . . . .
C21 C 0.8436(3) 0.3043(3) 1.0912(3) 0.0298(8) Uani 1 1 d . . . . .
H21 H 0.9010 0.3355 1.0628 0.036 Uiso 1 1 calc R . . . .
C22 C 0.8725(3) 0.2279(3) 1.1329(3) 0.0312(8) Uani 1 1 d . . . . .
H22 H 0.9494 0.2073 1.1333 0.037 Uiso 1 1 calc R . . . .
C23 C 0.7899(3) 0.1822(3) 1.1734(3) 0.0309(8) Uani 1 1 d . . . . .
H23 H 0.8089 0.1289 1.2011 0.037 Uiso 1 1 calc R . . . .
C24 C 0.6787(3) 0.2135(3) 1.1741(3) 0.0261(7) Uani 1 1 d . . . . .
H24 H 0.6225 0.1829 1.2037 0.031 Uiso 1 1 calc R . . . .
I2 I 0.87406(2) 0.38018(2) 0.46462(2) 0.02691(7) Uani 1 1 d . . . . .
Fe2 Fe 0.77241(4) 0.12170(4) 0.50263(3) 0.01810(10) Uani 1 1 d . . . . .
N3 N 0.5865(2) 0.2226(2) 0.3965(2) 0.0197(6) Uani 1 1 d . . . . .
N4 N 0.5630(2) 0.1816(2) 0.6025(2) 0.0213(6) Uani 1 1 d . . . . .
C25 C 0.8048(3) 0.2110(3) 0.4187(2) 0.0203(7) Uani 1 1 d . . . . .
C26 C 0.6769(3) 0.1602(3) 0.3907(2) 0.0195(6) Uani 1 1 d . . . . .
C27 C 0.6682(3) 0.0438(3) 0.3604(2) 0.0214(7) Uani 1 1 d . . . . .
H27 H 0.5942 -0.0114 0.3396 0.026 Uiso 1 1 calc R . . . .
C28 C 0.7892(3) 0.0248(3) 0.3667(2) 0.0239(7) Uani 1 1 d . . . . .
H28 H 0.8095 -0.0454 0.3494 0.029 Uiso 1 1 calc R . . . .
C29 C 0.8748(3) 0.1284(3) 0.4033(2) 0.0215(7) Uani 1 1 d . . . . .
H29 H 0.9620 0.1402 0.4151 0.026 Uiso 1 1 calc R . . . .
C30 C 0.6801(3) 0.1567(3) 0.6121(2) 0.0219(7) Uani 1 1 d . . . . .
C31 C 0.6934(3) 0.0457(3) 0.5840(3) 0.0240(7) Uani 1 1 d . . . . .
H31 H 0.6280 -0.0183 0.5582 0.029 Uiso 1 1 calc R . . . .
C32 C 0.8215(3) 0.0467(3) 0.6013(3) 0.0259(7) Uani 1 1 d . . . . .
H32 H 0.8566 -0.0162 0.5890 0.031 Uiso 1 1 calc R . . . .
C33 C 0.8877(3) 0.1585(3) 0.6401(3) 0.0262(7) Uani 1 1 d . . . . .
H33 H 0.9750 0.1834 0.6596 0.031 Uiso 1 1 calc R . . . .
C34 C 0.8011(3) 0.2270(3) 0.6449(2) 0.0240(7) Uani 1 1 d . . . . .
H34 H 0.8201 0.3052 0.6659 0.029 Uiso 1 1 calc R . . . .
C35 C 0.4735(3) 0.1734(3) 0.3548(2) 0.0204(7) Uani 1 1 d . . . . .
H35 H 0.4530 0.0954 0.3223 0.024 Uiso 1 1 calc R . . . .
C36 C 0.3750(3) 0.2338(3) 0.3556(2) 0.0200(7) Uani 1 1 d . . . . .
C37 C 0.2520(3) 0.1756(3) 0.3140(3) 0.0235(7) Uani 1 1 d . . . . .
H37 H 0.2332 0.0973 0.2863 0.028 Uiso 1 1 calc R . . . .
C38 C 0.1577(3) 0.2309(3) 0.3128(3) 0.0258(7) Uani 1 1 d . . . . .
H38 H 0.0746 0.1904 0.2846 0.031 Uiso 1 1 calc R . . . .
C39 C 0.1834(3) 0.3446(3) 0.3522(3) 0.0272(7) Uani 1 1 d . . . . .
H39 H 0.1182 0.3823 0.3508 0.033 Uiso 1 1 calc R . . . .
C40 C 0.3049(3) 0.4039(3) 0.3939(3) 0.0275(8) Uani 1 1 d . . . . .
H40 H 0.3224 0.4823 0.4215 0.033 Uiso 1 1 calc R . . . .
C41 C 0.4003(3) 0.3494(3) 0.3955(3) 0.0242(7) Uani 1 1 d . . . . .
H41 H 0.4832 0.3904 0.4237 0.029 Uiso 1 1 calc R . . . .
C42 C 0.5543(3) 0.2823(3) 0.6340(2) 0.0217(7) Uani 1 1 d . . . . .
H42 H 0.6277 0.3388 0.6609 0.026 Uiso 1 1 calc R . . . .
C43 C 0.4362(3) 0.3136(3) 0.6302(2) 0.0216(7) Uani 1 1 d . . . . .
C44 C 0.3251(3) 0.2344(3) 0.5952(3) 0.0247(7) Uani 1 1 d . . . . .
H44 H 0.3259 0.1582 0.5742 0.030 Uiso 1 1 calc R . . . .
C45 C 0.2145(3) 0.2666(3) 0.5911(3) 0.0282(8) Uani 1 1 d . . . . .
H45 H 0.1393 0.2124 0.5676 0.034 Uiso 1 1 calc R . . . .
C46 C 0.2121(3) 0.3779(3) 0.6210(3) 0.0311(8) Uani 1 1 d . . . . .
H46 H 0.1356 0.3997 0.6170 0.037 Uiso 1 1 calc R . . . .
C47 C 0.3218(3) 0.4568(3) 0.6565(3) 0.0294(8) Uani 1 1 d . . . . .
H47 H 0.3206 0.5329 0.6777 0.035 Uiso 1 1 calc R . . . .
C48 C 0.4332(3) 0.4251(3) 0.6611(3) 0.0252(7) Uani 1 1 d . . . . .
H48 H 0.5082 0.4796 0.6856 0.030 Uiso 1 1 calc R . . . .


_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
I1 C1 2.079(3) . ?
Fe1 C1 2.022(3) . ?
Fe1 C2 2.049(3) . ?
Fe1 C3 2.040(4) . ?
Fe1 C4 2.051(3) . ?
Fe1 C5 2.046(3) . ?
Fe1 C6 2.063(3) . ?
Fe1 C7 2.046(3) . ?
Fe1 C8 2.047(4) . ?
Fe1 C9 2.045(4) . ?
Fe1 C10 2.045(3) . ?
N1 C2 1.387(4) . ?
N1 C11 1.273(4) . ?
C1 C2 1.438(5) . ?
C1 C5 1.415(5) . ?
N2 C6 1.398(4) . ?
N2 C18 1.276(4) . ?
C2 C3 1.433(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.415(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.422(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.431(5) . ?
C6 C10 1.436(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.417(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.423(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.416(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.464(5) . ?
C12 C13 1.395(5) . ?
C12 C17 1.391(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.466(5) . ?
C19 C20 1.392(5) . ?
C19 C24 1.393(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.370(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(5) . ?
C24 H24 0.9500 . ?
I2 C25 2.080(3) . ?
Fe2 C25 2.011(3) . ?
Fe2 C26 2.048(3) . ?
Fe2 C27 2.037(3) . ?
Fe2 C28 2.055(3) . ?
Fe2 C29 2.048(3) . ?
Fe2 C30 2.050(3) . ?
Fe2 C31 2.042(3) . ?
Fe2 C32 2.048(3) . ?
Fe2 C33 2.056(3) . ?
Fe2 C34 2.033(3) . ?
N3 C26 1.402(4) . ?
N3 C35 1.279(4) . ?
N4 C30 1.406(4) . ?
N4 C42 1.279(4) . ?
C25 C26 1.423(4) . ?
C25 C29 1.422(4) . ?
C26 C27 1.431(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.421(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.422(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.422(5) . ?
C30 C34 1.433(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.423(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.420(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.423(5) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.462(4) . ?
C36 C37 1.401(4) . ?
C36 C41 1.401(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.379(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.378(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.390(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.384(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.453(5) . ?
C43 C44 1.397(5) . ?
C43 C48 1.394(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.379(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.390(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.384(5) . ?
C48 H48 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 41.37(13) . . ?
C1 Fe1 C3 68.84(14) . . ?
C1 Fe1 C4 68.19(14) . . ?
C1 Fe1 C5 40.70(13) . . ?
C1 Fe1 C6 128.28(13) . . ?
C1 Fe1 C7 108.97(14) . . ?
C1 Fe1 C8 119.66(15) . . ?
C1 Fe1 C9 152.90(14) . . ?
C1 Fe1 C10 165.84(14) . . ?
C2 Fe1 C4 68.63(14) . . ?
C2 Fe1 C6 106.30(13) . . ?
C3 Fe1 C2 41.03(13) . . ?
C3 Fe1 C4 40.48(14) . . ?
C3 Fe1 C5 68.74(14) . . ?
C3 Fe1 C6 116.35(14) . . ?
C3 Fe1 C7 150.87(14) . . ?
C3 Fe1 C8 166.11(15) . . ?
C3 Fe1 C9 126.94(15) . . ?
C3 Fe1 C10 106.06(14) . . ?
C4 Fe1 C6 150.30(14) . . ?
C5 Fe1 C2 69.26(14) . . ?
C5 Fe1 C4 40.61(14) . . ?
C5 Fe1 C6 167.19(13) . . ?
C5 Fe1 C7 129.63(14) . . ?
C5 Fe1 C8 109.75(15) . . ?
C7 Fe1 C2 117.70(14) . . ?
C7 Fe1 C4 167.79(14) . . ?
C7 Fe1 C6 40.77(13) . . ?
C7 Fe1 C8 40.51(14) . . ?
C8 Fe1 C2 152.49(14) . . ?
C8 Fe1 C4 129.56(15) . . ?
C8 Fe1 C6 68.29(14) . . ?
C9 Fe1 C2 164.61(14) . . ?
C9 Fe1 C4 108.21(15) . . ?
C9 Fe1 C5 118.84(14) . . ?
C9 Fe1 C6 68.55(14) . . ?
C9 Fe1 C7 68.55(15) . . ?
C9 Fe1 C8 40.69(15) . . ?
C9 Fe1 C10 40.52(14) . . ?
C10 Fe1 C2 126.29(13) . . ?
C10 Fe1 C4 117.12(14) . . ?
C10 Fe1 C5 151.29(13) . . ?
C10 Fe1 C6 40.93(13) . . ?
C10 Fe1 C7 68.64(14) . . ?
C10 Fe1 C8 68.25(14) . . ?
C11 N1 C2 120.4(3) . . ?
Fe1 C1 I1 128.78(17) . . ?
C2 C1 I1 123.1(2) . . ?
C2 C1 Fe1 70.33(18) . . ?
C5 C1 I1 127.4(2) . . ?
C5 C1 Fe1 70.56(19) . . ?
C5 C1 C2 109.3(3) . . ?
C18 N2 C6 119.0(3) . . ?
N1 C2 Fe1 124.6(2) . . ?
N1 C2 C1 121.5(3) . . ?
N1 C2 C3 132.2(3) . . ?
C1 C2 Fe1 68.30(19) . . ?
C3 C2 Fe1 69.1(2) . . ?
C3 C2 C1 106.2(3) . . ?
Fe1 C3 H3 125.8 . . ?
C2 C3 Fe1 69.8(2) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 Fe1 70.2(2) . . ?
C4 C3 C2 108.5(3) . . ?
C4 C3 H3 125.8 . . ?
Fe1 C4 H4 127.1 . . ?
C3 C4 Fe1 69.35(19) . . ?
C3 C4 H4 125.6 . . ?
C3 C4 C5 108.8(3) . . ?
C5 C4 Fe1 69.52(19) . . ?
C5 C4 H4 125.6 . . ?
Fe1 C5 H5 126.5 . . ?
C1 C5 Fe1 68.74(18) . . ?
C1 C5 C4 107.2(3) . . ?
C1 C5 H5 126.4 . . ?
C4 C5 Fe1 69.87(19) . . ?
C4 C5 H5 126.4 . . ?
N2 C6 Fe1 126.5(2) . . ?
N2 C6 C7 131.2(3) . . ?
N2 C6 C10 121.7(3) . . ?
C7 C6 Fe1 68.99(18) . . ?
C7 C6 C10 107.1(3) . . ?
C10 C6 Fe1 68.89(18) . . ?
Fe1 C7 H7 125.6 . . ?
C6 C7 Fe1 70.24(19) . . ?
C6 C7 H7 125.9 . . ?
C8 C7 Fe1 69.8(2) . . ?
C8 C7 C6 108.2(3) . . ?
C8 C7 H7 125.9 . . ?
Fe1 C8 H8 126.5 . . ?
C7 C8 Fe1 69.7(2) . . ?
C7 C8 H8 125.8 . . ?
C7 C8 C9 108.4(3) . . ?
C9 C8 Fe1 69.6(2) . . ?
C9 C8 H8 125.8 . . ?
Fe1 C9 H9 126.0 . . ?
C8 C9 Fe1 69.7(2) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 Fe1 69.8(2) . . ?
C10 C9 C8 107.9(3) . . ?
C10 C9 H9 126.0 . . ?
Fe1 C10 H10 125.9 . . ?
C6 C10 Fe1 70.18(18) . . ?
C6 C10 H10 125.8 . . ?
C9 C10 Fe1 69.71(19) . . ?
C9 C10 C6 108.3(3) . . ?
C9 C10 H10 125.8 . . ?
N1 C11 H11 119.3 . . ?
N1 C11 C12 121.3(3) . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 119.8(3) . . ?
C17 C12 C11 121.3(3) . . ?
C17 C12 C13 118.8(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 119.9(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C12 C17 H17 119.7 . . ?
C16 C17 C12 120.6(3) . . ?
C16 C17 H17 119.7 . . ?
N2 C18 H18 119.0 . . ?
N2 C18 C19 122.0(3) . . ?
C19 C18 H18 119.0 . . ?
C20 C19 C18 121.3(3) . . ?
C20 C19 C24 119.1(3) . . ?
C24 C19 C18 119.6(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.5(3) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.8(4) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 119.7 . . ?
C23 C24 C19 120.6(3) . . ?
C23 C24 H24 119.7 . . ?
C25 Fe2 C26 41.05(12) . . ?
C25 Fe2 C27 68.80(13) . . ?
C25 Fe2 C28 68.32(13) . . ?
C25 Fe2 C29 40.99(13) . . ?
C25 Fe2 C30 126.88(13) . . ?
C25 Fe2 C31 163.61(13) . . ?
C25 Fe2 C32 154.85(14) . . ?
C25 Fe2 C33 121.06(14) . . ?
C25 Fe2 C34 108.46(14) . . ?
C26 Fe2 C28 68.62(13) . . ?
C26 Fe2 C29 69.20(13) . . ?
C26 Fe2 C30 106.08(13) . . ?
C26 Fe2 C32 162.92(13) . . ?
C26 Fe2 C33 154.28(14) . . ?
C27 Fe2 C26 41.01(13) . . ?
C27 Fe2 C28 40.65(13) . . ?
C27 Fe2 C29 68.84(13) . . ?
C27 Fe2 C30 117.03(13) . . ?
C27 Fe2 C31 105.57(14) . . ?
C27 Fe2 C32 125.65(14) . . ?
C27 Fe2 C33 164.34(14) . . ?
C28 Fe2 C33 128.27(14) . . ?
C29 Fe2 C28 40.55(13) . . ?
C29 Fe2 C30 165.75(13) . . ?
C29 Fe2 C33 109.72(14) . . ?
C30 Fe2 C28 151.68(14) . . ?
C30 Fe2 C33 68.35(13) . . ?
C31 Fe2 C26 124.82(13) . . ?
C31 Fe2 C28 118.12(14) . . ?
C31 Fe2 C29 153.00(13) . . ?
C31 Fe2 C30 40.67(13) . . ?
C31 Fe2 C32 40.72(13) . . ?
C31 Fe2 C33 68.24(14) . . ?
C32 Fe2 C28 108.02(14) . . ?
C32 Fe2 C29 119.89(13) . . ?
C32 Fe2 C30 68.49(14) . . ?
C32 Fe2 C33 40.49(14) . . ?
C34 Fe2 C26 118.50(13) . . ?
C34 Fe2 C27 152.24(14) . . ?
C34 Fe2 C28 166.09(13) . . ?
C34 Fe2 C29 128.27(14) . . ?
C34 Fe2 C30 41.10(13) . . ?
C34 Fe2 C31 68.92(14) . . ?
C34 Fe2 C32 68.79(14) . . ?
C34 Fe2 C33 40.74(14) . . ?
C35 N3 C26 119.0(3) . . ?
C42 N4 C30 119.6(3) . . ?
Fe2 C25 I2 128.18(16) . . ?
C26 C25 I2 124.0(2) . . ?
C26 C25 Fe2 70.85(18) . . ?
C29 C25 I2 126.2(2) . . ?
C29 C25 Fe2 70.91(19) . . ?
C29 C25 C26 109.7(3) . . ?
N3 C26 Fe2 126.8(2) . . ?
N3 C26 C25 121.7(3) . . ?
N3 C26 C27 131.8(3) . . ?
C25 C26 Fe2 68.11(18) . . ?
C25 C26 C27 106.5(3) . . ?
C27 C26 Fe2 69.09(18) . . ?
Fe2 C27 H27 125.5 . . ?
C26 C27 Fe2 69.90(18) . . ?
C26 C27 H27 125.8 . . ?
C28 C27 Fe2 70.36(18) . . ?
C28 C27 C26 108.3(3) . . ?
C28 C27 H27 125.8 . . ?
Fe2 C28 H28 127.4 . . ?
C27 C28 Fe2 68.99(19) . . ?
C27 C28 H28 125.7 . . ?
C27 C28 C29 108.6(3) . . ?
C29 C28 Fe2 69.48(19) . . ?
C29 C28 H28 125.7 . . ?
Fe2 C29 H29 126.9 . . ?
C25 C29 Fe2 68.10(19) . . ?
C25 C29 C28 106.8(3) . . ?
C25 C29 H29 126.6 . . ?
C28 C29 Fe2 69.97(19) . . ?
C28 C29 H29 126.6 . . ?
N4 C30 Fe2 125.6(2) . . ?
N4 C30 C31 121.2(3) . . ?
N4 C30 C34 131.0(3) . . ?
C31 C30 Fe2 69.35(19) . . ?
C31 C30 C34 107.7(3) . . ?
C34 C30 Fe2 68.81(19) . . ?
Fe2 C31 H31 125.9 . . ?
C30 C31 Fe2 69.98(19) . . ?
C30 C31 H31 125.8 . . ?
C30 C31 C32 108.3(3) . . ?
C32 C31 Fe2 69.90(19) . . ?
C32 C31 H31 125.8 . . ?
Fe2 C32 H32 126.1 . . ?
C31 C32 Fe2 69.38(19) . . ?
C31 C32 H32 126.1 . . ?
C33 C32 Fe2 70.03(19) . . ?
C33 C32 C31 107.9(3) . . ?
C33 C32 H32 126.1 . . ?
Fe2 C33 H33 127.5 . . ?
C32 C33 Fe2 69.49(19) . . ?
C32 C33 H33 125.8 . . ?
C32 C33 C34 108.4(3) . . ?
C34 C33 Fe2 68.77(19) . . ?
C34 C33 H33 125.8 . . ?
Fe2 C34 H34 124.9 . . ?
C30 C34 Fe2 70.09(19) . . ?
C30 C34 H34 126.2 . . ?
C33 C34 Fe2 70.5(2) . . ?
C33 C34 C30 107.7(3) . . ?
C33 C34 H34 126.2 . . ?
N3 C35 H35 119.1 . . ?
N3 C35 C36 121.8(3) . . ?
C36 C35 H35 119.1 . . ?
C37 C36 C35 119.7(3) . . ?
C37 C36 C41 118.5(3) . . ?
C41 C36 C35 121.7(3) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.7(3) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.3(3) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 119.9(3) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.3(3) . . ?
C41 C40 H40 119.9 . . ?
C36 C41 H41 119.9 . . ?
C40 C41 C36 120.2(3) . . ?
C40 C41 H41 119.9 . . ?
N4 C42 H42 118.8 . . ?
N4 C42 C43 122.5(3) . . ?
C43 C42 H42 118.8 . . ?
C44 C43 C42 121.5(3) . . ?
C48 C43 C42 119.4(3) . . ?
C48 C43 C44 119.0(3) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.2(3) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.5(3) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 120.2 . . ?
C47 C46 C45 119.7(3) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.2(3) . . ?
C48 C47 H47 119.9 . . ?
C43 C48 H48 119.8 . . ?
C47 C48 C43 120.4(3) . . ?
C47 C48 H48 119.8 . . ?

_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_sv1097
_database_code_depnum_ccdc_archive 'CCDC 2108494'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel, Germany
Germany
;
_audit_update_record             
;
2021-09-09 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_audit_creation_date             2021-06-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H35 Fe Ge N2 P Si2'
_chemical_formula_sum            'C28 H35 Fe Ge N2 P Si2'
_chemical_formula_weight         615.17
_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'
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'
P P 0.2955 0.4335 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.8150(5)
_cell_length_b                   11.1150(2)
_cell_length_c                   18.0884(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.095(3)
_cell_angle_gamma                90
_cell_volume                     2888.92(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21178
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.92
_cell_measurement_theta_min      4.71
_shelx_estimated_absorpt_T_max   0.581
_shelx_estimated_absorpt_T_min   0.430
_exptl_absorpt_coefficient_mu    6.770
_exptl_absorpt_correction_T_max  0.5590
_exptl_absorpt_correction_T_min  0.1383
_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    1.414
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13583
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.495
_diffrn_reflns_theta_min         4.710
_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 0.981
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
 988 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   Cu-Genix
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5010
_reflns_number_total             5299
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0505P)²+2.5676P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0838
_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(Ge1) = Uanis(P1)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
3.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.76808(14) 0.89800(19) 0.52312(12) 0.0149(4) Uani 1 1 d . . . . .
Fe1 Fe 0.74068(2) 0.86147(3) 0.41020(2) 0.01525(10) Uani 1 1 d . . . . .
Si1 Si 0.91839(4) 0.87252(5) 0.64416(3) 0.01620(13) Uani 1 1 d . . . . .
Ge1 Ge 0.78593(2) 0.65094(2) 0.57532(2) 0.01396(8) Uani 1 1 d . . . . .
P1 P 0.62154(4) 0.75737(5) 0.53117(3) 0.01396(8) Uani 1 1 d . . . . .
N1 N 0.81970(12) 0.82109(16) 0.57951(10) 0.0144(3) Uani 1 1 d . . . . .
C2 C 0.66957(15) 0.88197(19) 0.49202(12) 0.0158(4) Uani 1 1 d . . . . .
N2 N 0.80100(12) 0.60888(16) 0.47630(10) 0.0158(4) Uani 1 1 d . . . . .
Si2 Si 0.81513(4) 0.45979(5) 0.45116(3) 0.01695(13) Uani 1 1 d . . . . .
C3 C 0.63797(16) 0.9691(2) 0.43247(13) 0.0207(5) Uani 1 1 d . . . . .
H3 H 0.5764 0.9778 0.4018 0.025 Uiso 1 1 calc R . . . .
C4 C 0.71700(16) 1.0398(2) 0.42840(13) 0.0223(5) Uani 1 1 d . . . . .
H4 H 0.7167 1.1050 0.3944 0.027 Uiso 1 1 calc R . . . .
C5 C 0.79623(16) 0.99705(19) 0.48334(13) 0.0194(4) Uani 1 1 d . . . . .
H5 H 0.8575 1.0288 0.4921 0.023 Uiso 1 1 calc R . . . .
C6 C 0.78525(15) 0.68758(19) 0.41246(12) 0.0167(4) Uani 1 1 d . . . . .
C7 C 0.69899(16) 0.7029(2) 0.35577(12) 0.0194(4) Uani 1 1 d . . . . .
H7 H 0.6424 0.6618 0.3545 0.023 Uiso 1 1 calc R . . . .
C8 C 0.71295(17) 0.7899(2) 0.30222(13) 0.0241(5) Uani 1 1 d . . . . .
H8 H 0.6673 0.8168 0.2589 0.029 Uiso 1 1 calc R . . . .
C9 C 0.80668(18) 0.8302(2) 0.32435(13) 0.0245(5) Uani 1 1 d . . . . .
H9 H 0.8345 0.8889 0.2988 0.029 Uiso 1 1 calc R . . . .
C10 C 0.85153(16) 0.7664(2) 0.39195(12) 0.0199(4) Uani 1 1 d . . . . .
H10 H 0.9148 0.7750 0.4188 0.024 Uiso 1 1 calc R . . . .
C11 C 0.58764(14) 0.81854(19) 0.61405(12) 0.0150(4) Uani 1 1 d . . . . .
C12 C 0.63684(16) 0.9154(2) 0.65393(13) 0.0203(4) Uani 1 1 d . . . . .
H12 H 0.6853 0.9525 0.6360 0.024 Uiso 1 1 calc R . . . .
C13 C 0.61491(16) 0.9576(2) 0.71983(13) 0.0245(5) Uani 1 1 d . . . . .
H13 H 0.6485 1.0234 0.7468 0.029 Uiso 1 1 calc R . . . .
C14 C 0.54424(17) 0.9042(2) 0.74646(13) 0.0249(5) Uani 1 1 d . . . . .
H14 H 0.5293 0.9337 0.7913 0.030 Uiso 1 1 calc R . . . .
C15 C 0.49559(16) 0.8079(2) 0.70745(13) 0.0236(5) Uani 1 1 d . . . . .
H15 H 0.4472 0.7713 0.7256 0.028 Uiso 1 1 calc R . . . .
C16 C 0.51741(15) 0.7647(2) 0.64196(13) 0.0200(4) Uani 1 1 d . . . . .
H16 H 0.4843 0.6979 0.6159 0.024 Uiso 1 1 calc R . . . .
C17 C 0.51209(14) 0.71678(19) 0.46636(11) 0.0155(4) Uani 1 1 d . . . . .
C18 C 0.43698(15) 0.7964(2) 0.45101(12) 0.0204(4) Uani 1 1 d . . . . .
H18 H 0.4438 0.8746 0.4729 0.024 Uiso 1 1 calc R . . . .
C19 C 0.35265(16) 0.7619(2) 0.40396(13) 0.0241(5) Uani 1 1 d . . . . .
H19 H 0.3017 0.8163 0.3937 0.029 Uiso 1 1 calc R . . . .
C20 C 0.34233(17) 0.6479(2) 0.37167(13) 0.0233(5) Uani 1 1 d . . . . .
H20 H 0.2843 0.6246 0.3394 0.028 Uiso 1 1 calc R . . . .
C21 C 0.41604(16) 0.5683(2) 0.38620(12) 0.0218(5) Uani 1 1 d . . . . .
H21 H 0.4087 0.4904 0.3639 0.026 Uiso 1 1 calc R . . . .
C22 C 0.50091(16) 0.6021(2) 0.43344(12) 0.0186(4) Uani 1 1 d . . . . .
H22 H 0.5516 0.5471 0.4435 0.022 Uiso 1 1 calc R . . . .
C23 C 0.89489(18) 1.0209(2) 0.68405(14) 0.0267(5) Uani 1 1 d . . . . .
H23A H 0.8447 1.0121 0.7103 0.040 Uiso 1 1 calc GR . . . .
H23B H 0.8764 1.0794 0.6425 0.040 Uiso 1 1 calc GR . . . .
H23C H 0.9513 1.0493 0.7203 0.040 Uiso 1 1 calc GR . . . .
C24 C 1.01875(17) 0.8934(2) 0.59934(15) 0.0282(5) Uani 1 1 d . . . . .
H24A H 1.0086 0.9656 0.5673 0.042 Uiso 1 1 calc GR . . . .
H24B H 1.0238 0.8231 0.5679 0.042 Uiso 1 1 calc GR . . . .
H24C H 1.0763 0.9024 0.6393 0.042 Uiso 1 1 calc GR . . . .
C25 C 0.95149(16) 0.7587(2) 0.72127(13) 0.0214(5) Uani 1 1 d . . . . .
H25A H 0.8979 0.7418 0.7425 0.032 Uiso 1 1 calc GR . . . .
H25B H 1.0029 0.7897 0.7616 0.032 Uiso 1 1 calc GR . . . .
H25C H 0.9711 0.6844 0.7004 0.032 Uiso 1 1 calc GR . . . .
C26 C 0.8978(2) 0.4539(2) 0.38839(15) 0.0320(6) Uani 1 1 d . . . . .
H26A H 0.8756 0.5070 0.3445 0.048 Uiso 1 1 calc GR . . . .
H26B H 0.9017 0.3712 0.3706 0.048 Uiso 1 1 calc GR . . . .
H26C H 0.9595 0.4804 0.4171 0.048 Uiso 1 1 calc GR . . . .
C27 C 0.70219(19) 0.3923(2) 0.39850(18) 0.0361(6) Uani 1 1 d . . . . .
H27A H 0.6624 0.3793 0.4338 0.054 Uiso 1 1 calc GR . . . .
H27B H 0.7140 0.3151 0.3763 0.054 Uiso 1 1 calc GR . . . .
H27C H 0.6710 0.4470 0.3577 0.054 Uiso 1 1 calc GR . . . .
C28 C 0.86085(19) 0.3636(2) 0.53635(14) 0.0253(5) Uani 1 1 d . . . . .
H28A H 0.9261 0.3841 0.5588 0.038 Uiso 1 1 calc GR . . . .
H28B H 0.8563 0.2788 0.5211 0.038 Uiso 1 1 calc GR . . . .
H28C H 0.8242 0.3774 0.5739 0.038 Uiso 1 1 calc GR . . . .


_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 2.024(2) . ?
C1 N1 1.406(3) . ?
C1 C2 1.442(3) . ?
C1 C5 1.432(3) . ?
Fe1 C2 2.028(2) . ?
Fe1 C3 2.051(2) . ?
Fe1 C4 2.053(2) . ?
Fe1 C5 2.042(2) . ?
Fe1 C6 2.040(2) . ?
Fe1 C7 2.040(2) . ?
Fe1 C8 2.056(2) . ?
Fe1 C9 2.056(2) . ?
Fe1 C10 2.046(2) . ?
Si1 N1 1.7318(18) . ?
Si1 C23 1.867(2) . ?
Si1 C24 1.873(3) . ?
Si1 C25 1.859(2) . ?
Ge1 P1 2.6497(6) . ?
Ge1 N1 1.9530(18) . ?
Ge1 N2 1.9160(18) . ?
P1 C2 1.781(2) . ?
P1 C11 1.825(2) . ?
P1 C17 1.812(2) . ?
C2 C3 1.439(3) . ?
N2 Si2 1.7445(18) . ?
N2 C6 1.422(3) . ?
Si2 C26 1.862(3) . ?
Si2 C27 1.869(3) . ?
Si2 C28 1.862(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.427(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.422(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.441(3) . ?
C6 C10 1.431(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.419(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.420(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.429(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.398(3) . ?
C11 C16 1.397(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(3) . ?
C17 C22 1.400(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(3) . ?
C22 H22 0.9500 . ?
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 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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 123.37(15) . . ?
N1 C1 C2 121.88(19) . . ?
N1 C1 C5 131.20(19) . . ?
C2 C1 Fe1 69.29(12) . . ?
C5 C1 Fe1 70.03(12) . . ?
C5 C1 C2 106.86(18) . . ?
C1 Fe1 C2 41.68(8) . . ?
C1 Fe1 C3 70.18(9) . . ?
C1 Fe1 C4 69.19(9) . . ?
C1 Fe1 C5 41.24(8) . . ?
C1 Fe1 C6 100.69(8) . . ?
C1 Fe1 C7 128.54(9) . . ?
C1 Fe1 C8 168.79(9) . . ?
C1 Fe1 C9 141.31(9) . . ?
C1 Fe1 C10 107.15(9) . . ?
C2 Fe1 C3 41.32(9) . . ?
C2 Fe1 C4 68.60(9) . . ?
C2 Fe1 C5 69.10(9) . . ?
C2 Fe1 C6 108.36(8) . . ?
C2 Fe1 C7 107.42(9) . . ?
C2 Fe1 C8 135.88(9) . . ?
C2 Fe1 C9 175.84(9) . . ?
C2 Fe1 C10 139.10(9) . . ?
C3 Fe1 C4 40.68(9) . . ?
C3 Fe1 C8 115.22(9) . . ?
C3 Fe1 C9 139.37(9) . . ?
C4 Fe1 C8 121.55(9) . . ?
C4 Fe1 C9 114.56(9) . . ?
C5 Fe1 C3 69.12(9) . . ?
C5 Fe1 C4 40.65(9) . . ?
C5 Fe1 C8 148.98(9) . . ?
C5 Fe1 C9 115.05(10) . . ?
C5 Fe1 C10 105.84(9) . . ?
C6 Fe1 C3 143.20(9) . . ?
C6 Fe1 C4 168.13(9) . . ?
C6 Fe1 C5 127.52(9) . . ?
C6 Fe1 C7 41.36(8) . . ?
C6 Fe1 C8 68.98(9) . . ?
C6 Fe1 C9 69.12(9) . . ?
C6 Fe1 C10 41.00(9) . . ?
C7 Fe1 C3 116.54(9) . . ?
C7 Fe1 C4 150.22(9) . . ?
C7 Fe1 C5 167.80(9) . . ?
C7 Fe1 C8 40.55(9) . . ?
C7 Fe1 C9 68.47(9) . . ?
C7 Fe1 C10 68.69(9) . . ?
C8 Fe1 C9 40.42(10) . . ?
C10 Fe1 C3 174.76(9) . . ?
C10 Fe1 C4 134.39(9) . . ?
C10 Fe1 C8 68.25(9) . . ?
C10 Fe1 C9 40.78(9) . . ?
N1 Si1 C23 110.27(10) . . ?
N1 Si1 C24 112.16(10) . . ?
N1 Si1 C25 107.89(10) . . ?
C23 Si1 C24 107.46(12) . . ?
C25 Si1 C23 110.58(11) . . ?
C25 Si1 C24 108.48(11) . . ?
N1 Ge1 P1 77.72(5) . . ?
N2 Ge1 P1 97.76(6) . . ?
N2 Ge1 N1 100.69(7) . . ?
C2 P1 Ge1 92.30(7) . . ?
C2 P1 C11 104.69(10) . . ?
C2 P1 C17 108.52(10) . . ?
C11 P1 Ge1 109.60(7) . . ?
C17 P1 Ge1 134.11(7) . . ?
C17 P1 C11 104.03(9) . . ?
C1 N1 Si1 120.66(14) . . ?
C1 N1 Ge1 118.15(14) . . ?
Si1 N1 Ge1 120.79(10) . . ?
C1 C2 Fe1 69.03(12) . . ?
C1 C2 P1 113.92(15) . . ?
P1 C2 Fe1 122.13(11) . . ?
C3 C2 C1 108.82(19) . . ?
C3 C2 Fe1 70.21(13) . . ?
C3 C2 P1 137.08(17) . . ?
Si2 N2 Ge1 121.61(10) . . ?
C6 N2 Ge1 125.14(14) . . ?
C6 N2 Si2 112.28(14) . . ?
N2 Si2 C26 109.32(11) . . ?
N2 Si2 C27 111.40(11) . . ?
N2 Si2 C28 111.84(10) . . ?
C26 Si2 C27 108.35(14) . . ?
C28 Si2 C26 108.88(12) . . ?
C28 Si2 C27 106.94(13) . . ?
Fe1 C3 H3 126.7 . . ?
C2 C3 Fe1 68.47(12) . . ?
C2 C3 H3 126.6 . . ?
C4 C3 Fe1 69.73(13) . . ?
C4 C3 C2 106.73(19) . . ?
C4 C3 H3 126.6 . . ?
Fe1 C4 H4 127.3 . . ?
C3 C4 Fe1 69.58(13) . . ?
C3 C4 H4 125.4 . . ?
C5 C4 Fe1 69.24(13) . . ?
C5 C4 C3 109.15(19) . . ?
C5 C4 H4 125.4 . . ?
C1 C5 Fe1 68.73(12) . . ?
C1 C5 H5 125.8 . . ?
Fe1 C5 H5 126.9 . . ?
C4 C5 C1 108.42(19) . . ?
C4 C5 Fe1 70.11(13) . . ?
C4 C5 H5 125.8 . . ?
N2 C6 Fe1 125.98(14) . . ?
N2 C6 C7 126.33(19) . . ?
N2 C6 C10 126.9(2) . . ?
C7 C6 Fe1 69.32(12) . . ?
C10 C6 Fe1 69.74(13) . . ?
C10 C6 C7 106.78(19) . . ?
Fe1 C7 H7 126.1 . . ?
C6 C7 Fe1 69.31(12) . . ?
C6 C7 H7 125.8 . . ?
C8 C7 Fe1 70.32(13) . . ?
C8 C7 C6 108.4(2) . . ?
C8 C7 H7 125.8 . . ?
Fe1 C8 H8 126.9 . . ?
C7 C8 Fe1 69.13(12) . . ?
C7 C8 H8 125.8 . . ?
C7 C8 C9 108.5(2) . . ?
C9 C8 Fe1 69.82(13) . . ?
C9 C8 H8 125.8 . . ?
Fe1 C9 H9 126.4 . . ?
C8 C9 Fe1 69.76(13) . . ?
C8 C9 H9 126.2 . . ?
C8 C9 C10 107.7(2) . . ?
C10 C9 Fe1 69.22(13) . . ?
C10 C9 H9 126.2 . . ?
Fe1 C10 H10 126.7 . . ?
C6 C10 Fe1 69.26(12) . . ?
C6 C10 H10 125.7 . . ?
C9 C10 Fe1 70.00(13) . . ?
C9 C10 C6 108.7(2) . . ?
C9 C10 H10 125.7 . . ?
C12 C11 P1 119.84(16) . . ?
C16 C11 P1 121.03(16) . . ?
C16 C11 C12 119.0(2) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(2) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(2) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(2) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 H16 119.7 . . ?
C15 C16 C11 120.6(2) . . ?
C15 C16 H16 119.7 . . ?
C18 C17 P1 121.02(17) . . ?
C18 C17 C22 119.1(2) . . ?
C22 C17 P1 119.78(16) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(2) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0(2) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 H22 119.9 . . ?
C21 C22 C17 120.2(2) . . ?
C21 C22 H22 119.9 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_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_sv0854
_database_code_depnum_ccdc_archive 'CCDC 2108488'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel, Germany
Germany
;
_audit_update_record             
;
2021-09-09 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_audit_creation_date             2020-02-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H39 Fe N2 Si, C H2 Cl2, B F4'
_chemical_formula_sum            'C25 H41 B Cl2 F4 Fe N2 Si'
_chemical_formula_weight         611.25
_chemical_absolute_configuration unk
_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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.3039(3)
_cell_length_b                   12.9444(4)
_cell_length_c                   11.8996(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.155(2)
_cell_angle_gamma                90
_cell_volume                     1508.13(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    31410
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.38
_cell_measurement_theta_min      3.91
_shelx_estimated_absorpt_T_max   0.701
_shelx_estimated_absorpt_T_min   0.362
_exptl_absorpt_coefficient_mu    6.379
_exptl_absorpt_correction_T_max  0.6309
_exptl_absorpt_correction_T_min  0.1016
_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    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14649
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.903
_diffrn_reflns_theta_min         3.909
_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 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
 2012 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   Cu-Genix
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.793
_reflns_Friedel_fraction_full    0.895
_reflns_Friedel_fraction_max     0.858
_reflns_number_gt                5250
_reflns_number_total             5387
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.008(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5387
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      1.041
_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)+(0.0506P)²+0.5857P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0757
_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.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C17(H17A,H17B), C25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.64863(4) 0.23098(3) 0.34393(4) 0.01635(12) Uani 1 1 d . . . . .
Si1 Si 0.38228(8) 0.39496(6) 0.18014(7) 0.02016(18) Uani 1 1 d . . . . .
N1 N 0.7552(2) 0.41434(19) 0.4957(2) 0.0184(5) Uani 1 1 d . . . . .
N2 N 0.7339(2) 0.44022(19) 0.2905(2) 0.0184(5) Uani 1 1 d . . . . .
C1 C 0.7605(3) 0.4679(2) 0.4031(3) 0.0194(6) Uani 1 1 d . . . . .
H1 H 0.7878 0.5378 0.4194 0.023 Uiso 1 1 calc R . . . .
C2 C 0.7139(3) 0.3080(2) 0.4929(3) 0.0196(6) Uani 1 1 d . . . . .
C3 C 0.5768(3) 0.2741(2) 0.4781(3) 0.0205(6) Uani 1 1 d . . . . .
H3 H 0.5003 0.3167 0.4735 0.025 Uiso 1 1 calc R . . . .
C4 C 0.5778(3) 0.1642(2) 0.4716(3) 0.0225(6) Uani 1 1 d . . . . .
H4 H 0.5006 0.1206 0.4602 0.027 Uiso 1 1 calc R . . . .
C5 C 0.7139(3) 0.1303(3) 0.4852(3) 0.0216(6) Uani 1 1 d . . . . .
H5 H 0.7426 0.0606 0.4846 0.026 Uiso 1 1 calc R . . . .
C6 C 0.7991(3) 0.2194(2) 0.4997(2) 0.0195(6) Uani 1 1 d . . . . .
H6 H 0.8947 0.2198 0.5117 0.023 Uiso 1 1 calc R . . . .
C7 C 0.6824(3) 0.3410(2) 0.2434(2) 0.0177(6) Uani 1 1 d . . . . .
C8 C 0.5390(3) 0.3147(2) 0.1992(3) 0.0186(6) Uani 1 1 d . . . . .
C9 C 0.5369(3) 0.2068(2) 0.1693(3) 0.0212(6) Uani 1 1 d . . . . .
H9 H 0.4568 0.1661 0.1392 0.025 Uiso 1 1 calc R . . . .
C10 C 0.6729(3) 0.1700(3) 0.1917(3) 0.0238(6) Uani 1 1 d . . . . .
H10 H 0.6983 0.1016 0.1787 0.029 Uiso 1 1 calc R . . . .
C11 C 0.7641(3) 0.2531(2) 0.2369(3) 0.0210(6) Uani 1 1 d . . . . .
H11 H 0.8610 0.2509 0.2586 0.025 Uiso 1 1 calc R . . . .
C12 C 0.7781(3) 0.4715(2) 0.6087(3) 0.0216(6) Uani 1 1 d . . . . .
H12A H 0.7131 0.4446 0.6478 0.026 Uiso 1 1 calc R . . . .
H12B H 0.7552 0.5450 0.5896 0.026 Uiso 1 1 calc R . . . .
C13 C 0.9228(3) 0.4661(2) 0.6979(3) 0.0244(7) Uani 1 1 d . . . . .
C14 C 0.9512(4) 0.3612(3) 0.7582(3) 0.0407(10) Uani 1 1 d . . . . .
H14A H 0.8780 0.3441 0.7915 0.061 Uiso 1 1 calc GR . . . .
H14B H 1.0386 0.3635 0.8218 0.061 Uiso 1 1 calc GR . . . .
H14C H 0.9553 0.3085 0.7003 0.061 Uiso 1 1 calc GR . . . .
C15 C 0.9261(4) 0.5489(3) 0.7910(3) 0.0310(7) Uani 1 1 d . . . . .
H15A H 1.0162 0.5493 0.8511 0.047 Uiso 1 1 calc GR . . . .
H15B H 0.8561 0.5336 0.8285 0.047 Uiso 1 1 calc GR . . . .
H15C H 0.9081 0.6168 0.7528 0.047 Uiso 1 1 calc GR . . . .
C16 C 1.0290(3) 0.4920(3) 0.6380(3) 0.0360(8) Uani 1 1 d . . . . .
H16A H 1.0249 0.4409 0.5763 0.054 Uiso 1 1 calc GR . . . .
H16B H 1.1201 0.4911 0.6967 0.054 Uiso 1 1 calc GR . . . .
H16C H 1.0106 0.5609 0.6024 0.054 Uiso 1 1 calc GR . . . .
C17 C 0.7343(3) 0.5233(2) 0.2044(3) 0.0213(6) Uani 1 1 d . . . . .
H17A H 0.7213 0.5903 0.2395 0.026 Uiso 1 1 calc R . . . .
H17B H 0.6547 0.5127 0.1329 0.026 Uiso 1 1 calc R . . . .
C18 C 0.8628(3) 0.5312(3) 0.1655(3) 0.0235(7) Uani 1 1 d . . . . .
C19 C 0.8761(4) 0.4399(3) 0.0883(3) 0.0334(8) Uani 1 1 d . . . . .
H19A H 0.8957 0.3769 0.1363 0.050 Uiso 1 1 calc GR . . . .
H19B H 0.9507 0.4531 0.0554 0.050 Uiso 1 1 calc GR . . . .
H19C H 0.7904 0.4312 0.0236 0.050 Uiso 1 1 calc GR . . . .
C20 C 0.9902(3) 0.5407(3) 0.2732(3) 0.0312(8) Uani 1 1 d . . . . .
H20A H 0.9786 0.5980 0.3230 0.047 Uiso 1 1 calc GR . . . .
H20B H 1.0699 0.5537 0.2470 0.047 Uiso 1 1 calc GR . . . .
H20C H 1.0038 0.4763 0.3188 0.047 Uiso 1 1 calc GR . . . .
C21 C 0.8432(4) 0.6304(3) 0.0919(3) 0.0345(8) Uani 1 1 d . . . . .
H21A H 0.7610 0.6242 0.0232 0.052 Uiso 1 1 calc GR . . . .
H21B H 0.9229 0.6413 0.0650 0.052 Uiso 1 1 calc GR . . . .
H21C H 0.8333 0.6892 0.1405 0.052 Uiso 1 1 calc GR . . . .
C22 C 0.2482(3) 0.3081(3) 0.2014(3) 0.0301(7) Uani 1 1 d . . . . .
H22A H 0.2241 0.2561 0.1385 0.045 Uiso 1 1 calc GR . . . .
H22B H 0.1670 0.3488 0.1986 0.045 Uiso 1 1 calc GR . . . .
H22C H 0.2827 0.2737 0.2784 0.045 Uiso 1 1 calc GR . . . .
C23 C 0.4152(3) 0.5044(3) 0.2871(3) 0.0272(7) Uani 1 1 d . . . . .
H23A H 0.4450 0.4773 0.3680 0.041 Uiso 1 1 calc GR . . . .
H23B H 0.3312 0.5446 0.2743 0.041 Uiso 1 1 calc GR . . . .
H23C H 0.4868 0.5489 0.2752 0.041 Uiso 1 1 calc GR . . . .
C24 C 0.3273(4) 0.4477(3) 0.0264(3) 0.0329(8) Uani 1 1 d . . . . .
H24A H 0.3988 0.4930 0.0158 0.049 Uiso 1 1 calc GR . . . .
H24B H 0.2427 0.4872 0.0130 0.049 Uiso 1 1 calc GR . . . .
H24C H 0.3114 0.3906 -0.0303 0.049 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.56068(14) 0.25160(8) -0.09945(9) 0.0567(3) Uani 1 1 d . . . . .
Cl2 Cl 0.51867(11) 0.44699(7) -0.22711(9) 0.0426(2) Uani 1 1 d . . . . .
C25 C 0.4912(5) 0.3127(3) -0.2357(4) 0.0479(11) Uani 1 1 d . . . . .
H25A H 0.3918 0.2990 -0.2651 0.057 Uiso 1 1 calc R . . . .
H25B H 0.5325 0.2830 -0.2933 0.057 Uiso 1 1 calc R . . . .
F1 F 0.7129(3) 0.69851(18) 0.5035(3) 0.0615(9) Uani 1 1 d . . . . .
F2 F 0.9221(2) 0.7739(3) 0.5776(2) 0.0602(8) Uani 1 1 d . . . . .
F3 F 0.7381(2) 0.86692(15) 0.4754(2) 0.0409(5) Uani 1 1 d . . . . .
F4 F 0.8292(2) 0.7475(2) 0.3819(2) 0.0519(6) Uani 1 1 d . . . . .
B1 B 0.8013(4) 0.7727(3) 0.4859(4) 0.0258(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
Fe1 C2 1.961(3) . ?
Fe1 C3 2.035(3) . ?
Fe1 C4 2.069(3) . ?
Fe1 C5 2.066(3) . ?
Fe1 C6 2.018(3) . ?
Fe1 C7 1.960(3) . ?
Fe1 C8 2.050(3) . ?
Fe1 C9 2.061(3) . ?
Fe1 C10 2.061(3) . ?
Fe1 C11 2.017(3) . ?
Si1 C8 1.874(3) . ?
Si1 C22 1.859(3) . ?
Si1 C23 1.864(3) . ?
Si1 C24 1.868(3) . ?
N1 C1 1.317(4) . ?
N1 C2 1.439(4) . ?
N1 C12 1.488(4) . ?
N2 C1 1.330(4) . ?
N2 C7 1.435(4) . ?
N2 C17 1.486(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.436(4) . ?
C2 C6 1.431(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.424(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.430(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.427(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.446(4) . ?
C7 C11 1.432(4) . ?
C8 C9 1.441(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.424(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.419(4) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.539(4) . ?
C13 C14 1.521(5) . ?
C13 C15 1.534(4) . ?
C13 C16 1.518(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
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 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.535(4) . ?
C18 C19 1.529(5) . ?
C18 C20 1.527(5) . ?
C18 C21 1.532(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
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 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Cl1 C25 1.744(4) . ?
Cl2 C25 1.759(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
F1 B1 1.384(4) . ?
F2 B1 1.376(5) . ?
F3 B1 1.371(4) . ?
F4 B1 1.394(5) . ?

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
C2 Fe1 C3 42.07(12) . . ?
C2 Fe1 C4 69.42(13) . . ?
C2 Fe1 C5 69.64(12) . . ?
C2 Fe1 C6 42.12(12) . . ?
C2 Fe1 C8 115.76(12) . . ?
C2 Fe1 C9 156.21(12) . . ?
C2 Fe1 C10 152.58(13) . . ?
C2 Fe1 C11 113.29(13) . . ?
C3 Fe1 C4 40.61(12) . . ?
C3 Fe1 C5 68.93(13) . . ?
C3 Fe1 C8 105.91(12) . . ?
C3 Fe1 C9 127.38(12) . . ?
C3 Fe1 C10 165.34(13) . . ?
C5 Fe1 C4 40.45(13) . . ?
C6 Fe1 C3 70.29(12) . . ?
C6 Fe1 C4 68.91(12) . . ?
C6 Fe1 C5 40.87(13) . . ?
C6 Fe1 C8 151.09(12) . . ?
C6 Fe1 C9 160.47(12) . . ?
C6 Fe1 C10 120.66(13) . . ?
C7 Fe1 C2 96.13(12) . . ?
C7 Fe1 C3 117.19(13) . . ?
C7 Fe1 C4 157.30(13) . . ?
C7 Fe1 C5 151.67(13) . . ?
C7 Fe1 C6 112.54(12) . . ?
C7 Fe1 C8 42.19(12) . . ?
C7 Fe1 C9 69.18(12) . . ?
C7 Fe1 C10 69.41(13) . . ?
C7 Fe1 C11 42.18(12) . . ?
C8 Fe1 C4 127.57(13) . . ?
C8 Fe1 C5 166.14(12) . . ?
C8 Fe1 C9 41.02(12) . . ?
C8 Fe1 C10 69.53(12) . . ?
C9 Fe1 C4 117.57(13) . . ?
C9 Fe1 C5 131.44(12) . . ?
C10 Fe1 C4 130.74(13) . . ?
C10 Fe1 C5 112.05(13) . . ?
C10 Fe1 C9 40.41(12) . . ?
C11 Fe1 C3 152.48(13) . . ?
C11 Fe1 C4 159.41(12) . . ?
C11 Fe1 C5 119.80(12) . . ?
C11 Fe1 C6 98.93(12) . . ?
C11 Fe1 C8 70.93(12) . . ?
C11 Fe1 C9 68.83(12) . . ?
C11 Fe1 C10 40.72(13) . . ?
C22 Si1 C8 107.32(15) . . ?
C22 Si1 C23 110.58(16) . . ?
C22 Si1 C24 110.05(17) . . ?
C23 Si1 C8 111.84(14) . . ?
C23 Si1 C24 109.03(17) . . ?
C24 Si1 C8 107.97(15) . . ?
C1 N1 C2 125.0(3) . . ?
C1 N1 C12 117.3(3) . . ?
C2 N1 C12 117.3(2) . . ?
C1 N2 C7 124.7(2) . . ?
C1 N2 C17 117.1(2) . . ?
C7 N2 C17 117.3(2) . . ?
N1 C1 N2 130.7(3) . . ?
N1 C1 H1 114.7 . . ?
N2 C1 H1 114.7 . . ?
N1 C2 Fe1 121.5(2) . . ?
C3 C2 Fe1 71.72(18) . . ?
C3 C2 N1 124.6(3) . . ?
C6 C2 Fe1 71.07(17) . . ?
C6 C2 N1 126.4(3) . . ?
C6 C2 C3 108.9(3) . . ?
Fe1 C3 H3 127.7 . . ?
C2 C3 Fe1 66.20(17) . . ?
C2 C3 H3 126.6 . . ?
C4 C3 Fe1 70.97(19) . . ?
C4 C3 C2 106.8(3) . . ?
C4 C3 H3 126.6 . . ?
Fe1 C4 H4 127.9 . . ?
C3 C4 Fe1 68.43(18) . . ?
C3 C4 H4 125.6 . . ?
C3 C4 C5 108.8(3) . . ?
C5 C4 Fe1 69.68(18) . . ?
C5 C4 H4 125.6 . . ?
Fe1 C5 H5 128.0 . . ?
C4 C5 Fe1 69.87(18) . . ?
C4 C5 H5 125.9 . . ?
C6 C5 Fe1 67.75(16) . . ?
C6 C5 C4 108.1(3) . . ?
C6 C5 H5 125.9 . . ?
Fe1 C6 H6 127.0 . . ?
C2 C6 Fe1 66.81(16) . . ?
C2 C6 H6 126.4 . . ?
C5 C6 Fe1 71.38(17) . . ?
C5 C6 C2 107.3(3) . . ?
C5 C6 H6 126.4 . . ?
N2 C7 Fe1 121.7(2) . . ?
N2 C7 C8 124.3(3) . . ?
C8 C7 Fe1 72.24(17) . . ?
C11 C7 Fe1 71.02(17) . . ?
C11 C7 N2 125.5(3) . . ?
C11 C7 C8 110.2(3) . . ?
Si1 C8 Fe1 128.56(16) . . ?
C7 C8 Fe1 65.57(16) . . ?
C7 C8 Si1 131.2(2) . . ?
C9 C8 Fe1 69.91(17) . . ?
C9 C8 Si1 124.2(2) . . ?
C9 C8 C7 104.7(3) . . ?
Fe1 C9 H9 127.7 . . ?
C8 C9 Fe1 69.07(16) . . ?
C8 C9 H9 125.1 . . ?
C10 C9 Fe1 69.79(17) . . ?
C10 C9 C8 109.9(3) . . ?
C10 C9 H9 125.1 . . ?
Fe1 C10 H10 128.0 . . ?
C9 C10 Fe1 69.80(17) . . ?
C9 C10 H10 125.8 . . ?
C11 C10 Fe1 67.96(17) . . ?
C11 C10 C9 108.3(3) . . ?
C11 C10 H10 125.8 . . ?
Fe1 C11 H11 126.9 . . ?
C7 C11 Fe1 66.79(16) . . ?
C7 C11 H11 126.5 . . ?
C10 C11 Fe1 71.33(18) . . ?
C10 C11 C7 106.9(3) . . ?
C10 C11 H11 126.5 . . ?
N1 C12 H12A 108.1 . . ?
N1 C12 H12B 108.1 . . ?
N1 C12 C13 116.6(2) . . ?
H12A C12 H12B 107.3 . . ?
C13 C12 H12A 108.1 . . ?
C13 C12 H12B 108.1 . . ?
C14 C13 C12 111.6(3) . . ?
C14 C13 C15 109.0(3) . . ?
C15 C13 C12 105.4(3) . . ?
C16 C13 C12 110.6(3) . . ?
C16 C13 C14 111.0(3) . . ?
C16 C13 C15 109.1(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 H17A 108.2 . . ?
N2 C17 H17B 108.2 . . ?
N2 C17 C18 116.4(2) . . ?
H17A C17 H17B 107.4 . . ?
C18 C17 H17A 108.2 . . ?
C18 C17 H17B 108.2 . . ?
C19 C18 C17 112.1(3) . . ?
C19 C18 C21 109.0(3) . . ?
C20 C18 C17 110.4(3) . . ?
C20 C18 C19 110.6(3) . . ?
C20 C18 C21 109.7(3) . . ?
C21 C18 C17 104.8(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Cl1 C25 Cl2 112.5(2) . . ?
Cl1 C25 H25A 109.1 . . ?
Cl1 C25 H25B 109.1 . . ?
Cl2 C25 H25A 109.1 . . ?
Cl2 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
F1 B1 F4 107.5(3) . . ?
F2 B1 F1 111.3(3) . . ?
F2 B1 F4 108.8(3) . . ?
F3 B1 F1 108.3(3) . . ?
F3 B1 F2 110.4(3) . . ?
F3 B1 F4 110.5(3) . . ?

_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_sv0828
_database_code_depnum_ccdc_archive 'CCDC 2108487'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel, Germany
Germany
;
_audit_update_record             
;
2021-09-09 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_audit_creation_date             2019-11-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H21 Fe N2 P, C H4 O'
_chemical_formula_sum            'C23 H25 Fe N2 O P'
_chemical_formula_weight         432.27
_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'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   18.4207(10)
_cell_length_b                   31.6063(12)
_cell_length_c                   7.5560(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4399.2(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    25265
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.56
_cell_measurement_theta_min      2.78
_shelx_estimated_absorpt_T_max   0.834
_shelx_estimated_absorpt_T_min   0.217
_exptl_absorpt_coefficient_mu    6.295
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
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    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9188
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.628
_diffrn_reflns_theta_min         2.796
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'imaging plate area detector'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_details      
;
 1019 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           CuK\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                3354
_reflns_number_total             3994
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3994
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.060
_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)+(0.0708P)²+6.7900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1387
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Rotating group:
 N1(H1A), N2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.60593(2) 0.43696(2) 0.50072(6) 0.02644(17) Uani 1 1 d . . . . .
P1 P 0.47375(4) 0.36067(2) 0.43856(11) 0.0277(2) Uani 1 1 d . . . . .
N1 N 0.61060(16) 0.35283(10) 0.7225(4) 0.0373(7) Uani 1 1 d . . . . .
H1A H 0.6152 0.3351 0.6314 0.045 Uiso 1 1 d GR . . . .
N2 N 0.74008(16) 0.37628(9) 0.4167(4) 0.0382(7) Uani 1 1 d . . . . .
H2A H 0.7550 0.3765 0.5257 0.046 Uiso 1 1 d GR . . . .
H2B H 0.7135 0.3539 0.4007 0.046 Uiso 1 1 d GR . . . .
C1 C 0.57842(17) 0.39286(10) 0.6879(4) 0.0310(7) Uani 1 1 d . . . . .
C2 C 0.51787(16) 0.40066(10) 0.5721(4) 0.0274(6) Uani 1 1 d . . . . .
C3 C 0.50186(16) 0.44509(10) 0.5874(4) 0.0284(6) Uani 1 1 d . . . . .
H3 H 0.4642 0.4595 0.5262 0.034 Uiso 1 1 calc R . . . .
C4 C 0.55105(17) 0.46380(11) 0.7080(4) 0.0324(7) Uani 1 1 d . . . . .
H4 H 0.5523 0.4928 0.7412 0.039 Uiso 1 1 calc R . . . .
C5 C 0.59832(18) 0.43151(11) 0.7705(5) 0.0324(7) Uani 1 1 d . . . . .
H5 H 0.6366 0.4352 0.8533 0.039 Uiso 1 1 calc R . . . .
C6 C 0.69914(17) 0.41325(11) 0.3816(5) 0.0320(7) Uani 1 1 d . . . . .
C7 C 0.64174(17) 0.41659(10) 0.2581(4) 0.0309(7) Uani 1 1 d . . . . .
H7 H 0.6216 0.3940 0.1913 0.037 Uiso 1 1 calc R . . . .
C8 C 0.61922(17) 0.45986(11) 0.2510(4) 0.0317(7) Uani 1 1 d . . . . .
H8 H 0.5818 0.4711 0.1784 0.038 Uiso 1 1 calc R . . . .
C9 C 0.66301(17) 0.48307(11) 0.3723(4) 0.0315(7) Uani 1 1 d . . . . .
H9 H 0.6604 0.5126 0.3940 0.038 Uiso 1 1 calc R . . . .
C10 C 0.71155(17) 0.45393(11) 0.4557(5) 0.0330(7) Uani 1 1 d . . . . .
H10 H 0.7460 0.4606 0.5449 0.040 Uiso 1 1 calc R . . . .
C11 C 0.40737(16) 0.33926(10) 0.5969(4) 0.0273(6) Uani 1 1 d . . . . .
C12 C 0.38553(18) 0.29713(11) 0.5734(5) 0.0327(7) Uani 1 1 d . . . . .
H12 H 0.4046 0.2810 0.4781 0.039 Uiso 1 1 calc R . . . .
C13 C 0.3360(2) 0.27900(11) 0.6899(5) 0.0387(8) Uani 1 1 d . . . . .
H13 H 0.3214 0.2504 0.6741 0.046 Uiso 1 1 calc R . . . .
C14 C 0.30758(19) 0.30245(11) 0.8291(5) 0.0371(8) Uani 1 1 d . . . . .
H14 H 0.2728 0.2902 0.9064 0.045 Uiso 1 1 calc R . . . .
C15 C 0.33005(19) 0.34373(11) 0.8547(4) 0.0354(7) Uani 1 1 d . . . . .
H15 H 0.3114 0.3597 0.9511 0.042 Uiso 1 1 calc R . . . .
C16 C 0.37990(18) 0.36187(11) 0.7395(5) 0.0335(7) Uani 1 1 d . . . . .
H16 H 0.3954 0.3902 0.7586 0.040 Uiso 1 1 calc R . . . .
C17 C 0.41673(17) 0.39506(10) 0.2997(4) 0.0273(6) Uani 1 1 d . . . . .
C18 C 0.34541(17) 0.40631(11) 0.3395(4) 0.0329(7) Uani 1 1 d . . . . .
H18 H 0.3225 0.3947 0.4411 0.040 Uiso 1 1 calc R . . . .
C19 C 0.30756(19) 0.43430(11) 0.2318(5) 0.0354(8) Uani 1 1 d . . . . .
H19 H 0.2588 0.4414 0.2596 0.042 Uiso 1 1 calc R . . . .
C20 C 0.34050(18) 0.45194(10) 0.0840(5) 0.0325(7) Uani 1 1 d . . . . .
H20 H 0.3149 0.4716 0.0123 0.039 Uiso 1 1 calc R . . . .
C21 C 0.41123(19) 0.44053(10) 0.0417(5) 0.0310(7) Uani 1 1 d . . . . .
H21 H 0.4342 0.4525 -0.0591 0.037 Uiso 1 1 calc R . . . .
C22 C 0.44843(17) 0.41171(10) 0.1464(4) 0.0298(7) Uani 1 1 d . . . . .
H22 H 0.4960 0.4032 0.1136 0.036 Uiso 1 1 calc R . . . .
O1 O 0.56457(18) 0.32006(10) 1.0468(4) 0.0599(8) Uani 1 1 d . . . . .
H1 H 0.5882 0.3201 0.9517 0.090 Uiso 1 1 calc GR . . . .
C23 C 0.5028(3) 0.2934(2) 1.0289(7) 0.0766(17) Uani 1 1 d . . . . .
H23A H 0.5116 0.2727 0.9346 0.115 Uiso 1 1 calc GR . . . .
H23B H 0.4603 0.3106 0.9989 0.115 Uiso 1 1 calc GR . . . .
H23C H 0.4941 0.2785 1.1407 0.115 Uiso 1 1 calc GR . . . .
H1B H 0.658(2) 0.3529(13) 0.755(6) 0.046(11) Uiso 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
Fe1 C1 2.049(3) . ?
Fe1 C2 2.059(3) . ?
Fe1 C3 2.042(3) . ?
Fe1 C4 2.048(3) . ?
Fe1 C5 2.051(3) . ?
Fe1 C6 2.078(3) . ?
Fe1 C7 2.052(3) . ?
Fe1 C8 2.036(3) . ?
Fe1 C9 2.042(3) . ?
Fe1 C10 2.047(3) . ?
P1 C2 1.810(3) . ?
P1 C11 1.840(3) . ?
P1 C17 1.840(3) . ?
N1 H1A 0.8908 . ?
N1 C1 1.421(4) . ?
N1 H1B 0.91(4) . ?
N2 H2A 0.8678 . ?
N2 H2B 0.8693 . ?
N2 C6 1.416(4) . ?
C1 C2 1.439(4) . ?
C1 C5 1.420(5) . ?
C2 C3 1.439(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.414(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.422(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.414(5) . ?
C6 C10 1.421(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.430(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.425(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.430(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.402(4) . ?
C11 C16 1.389(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(4) . ?
C17 C22 1.400(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(5) . ?
C22 H22 0.9500 . ?
O1 H1 0.8400 . ?
O1 C23 1.422(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
C1 Fe1 C2 41.00(12) . . ?
C1 Fe1 C5 40.53(13) . . ?
C1 Fe1 C6 104.94(13) . . ?
C1 Fe1 C7 118.85(13) . . ?
C2 Fe1 C6 124.29(13) . . ?
C3 Fe1 C1 68.42(13) . . ?
C3 Fe1 C2 41.10(13) . . ?
C3 Fe1 C4 40.46(13) . . ?
C3 Fe1 C5 68.13(13) . . ?
C3 Fe1 C6 163.69(13) . . ?
C3 Fe1 C7 128.88(13) . . ?
C3 Fe1 C9 123.09(13) . . ?
C3 Fe1 C10 155.90(14) . . ?
C4 Fe1 C1 68.41(13) . . ?
C4 Fe1 C2 68.99(13) . . ?
C4 Fe1 C5 40.61(13) . . ?
C4 Fe1 C6 152.67(14) . . ?
C4 Fe1 C7 166.37(13) . . ?
C5 Fe1 C2 68.83(13) . . ?
C5 Fe1 C6 117.18(14) . . ?
C5 Fe1 C7 152.10(13) . . ?
C7 Fe1 C2 108.21(13) . . ?
C7 Fe1 C6 40.04(13) . . ?
C8 Fe1 C1 155.66(14) . . ?
C8 Fe1 C2 122.39(13) . . ?
C8 Fe1 C3 111.44(13) . . ?
C8 Fe1 C4 128.39(14) . . ?
C8 Fe1 C5 163.65(14) . . ?
C8 Fe1 C6 68.12(13) . . ?
C8 Fe1 C7 40.95(13) . . ?
C8 Fe1 C9 40.89(13) . . ?
C8 Fe1 C10 68.81(13) . . ?
C9 Fe1 C1 160.14(13) . . ?
C9 Fe1 C2 158.10(13) . . ?
C9 Fe1 C4 108.78(13) . . ?
C9 Fe1 C5 124.57(14) . . ?
C9 Fe1 C6 68.05(13) . . ?
C9 Fe1 C7 68.53(13) . . ?
C9 Fe1 C10 40.94(13) . . ?
C10 Fe1 C1 121.87(13) . . ?
C10 Fe1 C2 159.81(13) . . ?
C10 Fe1 C4 119.21(14) . . ?
C10 Fe1 C5 104.61(14) . . ?
C10 Fe1 C6 40.28(14) . . ?
C10 Fe1 C7 68.17(13) . . ?
C2 P1 C11 101.12(14) . . ?
C2 P1 C17 99.30(14) . . ?
C11 P1 C17 102.04(14) . . ?
H1A N1 H1B 96.8 . . ?
C1 N1 H1A 117.2 . . ?
C1 N1 H1B 117(3) . . ?
H2A N2 H2B 108.5 . . ?
C6 N2 H2A 109.9 . . ?
C6 N2 H2B 110.3 . . ?
N1 C1 Fe1 129.0(2) . . ?
N1 C1 C2 126.0(3) . . ?
C2 C1 Fe1 69.85(18) . . ?
C5 C1 Fe1 69.78(19) . . ?
C5 C1 N1 125.2(3) . . ?
C5 C1 C2 108.7(3) . . ?
P1 C2 Fe1 126.64(17) . . ?
C1 C2 Fe1 69.15(17) . . ?
C1 C2 P1 124.6(2) . . ?
C1 C2 C3 106.1(3) . . ?
C3 C2 Fe1 68.82(16) . . ?
C3 C2 P1 129.3(2) . . ?
Fe1 C3 H3 126.1 . . ?
C2 C3 Fe1 70.08(17) . . ?
C2 C3 H3 125.4 . . ?
C4 C3 Fe1 69.99(18) . . ?
C4 C3 C2 109.2(3) . . ?
C4 C3 H3 125.4 . . ?
Fe1 C4 H4 126.1 . . ?
C3 C4 Fe1 69.55(18) . . ?
C3 C4 H4 126.1 . . ?
C3 C4 C5 107.8(3) . . ?
C5 C4 Fe1 69.80(19) . . ?
C5 C4 H4 126.1 . . ?
Fe1 C5 H5 126.4 . . ?
C1 C5 Fe1 69.69(19) . . ?
C1 C5 C4 108.2(3) . . ?
C1 C5 H5 125.9 . . ?
C4 C5 Fe1 69.58(19) . . ?
C4 C5 H5 125.9 . . ?
N2 C6 Fe1 131.0(2) . . ?
N2 C6 C10 126.0(3) . . ?
C7 C6 Fe1 68.98(18) . . ?
C7 C6 N2 125.7(3) . . ?
C7 C6 C10 108.2(3) . . ?
C10 C6 Fe1 68.66(18) . . ?
Fe1 C7 H7 125.8 . . ?
C6 C7 Fe1 70.97(19) . . ?
C6 C7 H7 125.9 . . ?
C6 C7 C8 108.2(3) . . ?
C8 C7 Fe1 68.91(19) . . ?
C8 C7 H7 125.9 . . ?
Fe1 C8 H8 125.5 . . ?
C7 C8 Fe1 70.14(18) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 Fe1 69.79(19) . . ?
C9 C8 C7 107.7(3) . . ?
C9 C8 H8 126.1 . . ?
Fe1 C9 H9 126.5 . . ?
C8 C9 Fe1 69.32(18) . . ?
C8 C9 H9 126.1 . . ?
C8 C9 C10 107.8(3) . . ?
C10 C9 Fe1 69.69(18) . . ?
C10 C9 H9 126.1 . . ?
Fe1 C10 H10 125.1 . . ?
C6 C10 Fe1 71.06(18) . . ?
C6 C10 C9 108.0(3) . . ?
C6 C10 H10 126.0 . . ?
C9 C10 Fe1 69.37(18) . . ?
C9 C10 H10 126.0 . . ?
C12 C11 P1 117.3(2) . . ?
C16 C11 P1 123.9(2) . . ?
C16 C11 C12 118.8(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 121.0(3) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 P1 124.5(2) . . ?
C18 C17 C22 118.4(3) . . ?
C22 C17 P1 117.1(2) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.4(3) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C17 C22 H22 119.6 . . ?
C21 C22 C17 120.8(3) . . ?
C21 C22 H22 119.6 . . ?
C23 O1 H1 109.5 . . ?
O1 C23 H23A 109.5 . . ?
O1 C23 H23B 109.5 . . ?
O1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

_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 0.250 0.750 -0.098 230.6 67.3 ?
2 0.750 0.250 -0.997 230.6 67.6 ?

_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_sv0952a
_database_code_depnum_ccdc_archive 'CCDC 2108486'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel, Germany
Germany
;
_audit_update_record             
;
2021-09-09 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_audit_creation_date             2020-11-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H99 Fe3 Li9 N6 O3 Si6'
_chemical_formula_sum            'C60 H99 Fe3 Li9 N6 O3 Si6'
_chemical_formula_weight         1351.00
_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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.5721(8)
_cell_length_b                   16.4696(14)
_cell_length_c                   20.0781(16)
_cell_angle_alpha                107.662(6)
_cell_angle_beta                 94.249(6)
_cell_angle_gamma                96.501(6)
_cell_volume                     3910.0(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    58006
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.90
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.468
_shelx_estimated_absorpt_T_min   0.335
_exptl_absorpt_coefficient_mu    5.590
_exptl_absorpt_correction_T_max  0.4053
_exptl_absorpt_correction_T_min  0.1202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29514
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.010
_diffrn_reflns_theta_min         3.562
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_details      
;
 1593 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   Cu-Genix
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12715
_reflns_number_total             14270
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.924
_refine_diff_density_min         -1.338
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         14270
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0699
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0861P)²+9.2223P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1799
_refine_ls_wR_factor_ref         0.1860
_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. Uiso/Uaniso restraints and constraints
Uanis(O3) = Uanis(C57)
Uanis(C58) = Uanis(C59)
3. Rigid body (RIGU) restrains
 C53
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0001
 C60, C59, C58, C57
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0001
4.a Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,
 H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B),
 C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21),
 C23(H23), C24(H24), C25(H25), C26(H26), C35(H35), C36(H36), C37(H37), C39(H39),
  C40(H40), C41(H41), C42(H42)
4.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,
 H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.28958(5) 0.90397(4) 0.44401(3) 0.03390(16) Uani 1 1 d . . . . .
Si1 Si -0.02199(9) 0.81142(9) 0.30018(7) 0.0519(3) Uani 1 1 d . . . . .
O1 O 0.2803(3) 1.0090(2) 0.22920(18) 0.0652(10) Uani 1 1 d . . . . .
N1 N 0.1026(3) 0.7950(2) 0.32664(18) 0.0379(7) Uani 1 1 d . . . . .
C1 C 0.1946(3) 0.8577(2) 0.3454(2) 0.0355(8) Uani 1 1 d . . . . .
Li1 Li 0.3339(7) 0.9179(5) 0.2580(4) 0.0526(19) Uani 1 1 d . . . . .
Fe2 Fe 0.24344(6) 0.67205(4) 0.10169(3) 0.04326(18) Uani 1 1 d . . . . .
Si2 Si 0.03189(10) 0.77904(9) 0.54854(7) 0.0504(3) Uani 1 1 d . . . . .
O2 O 0.1627(4) 0.3519(2) 0.06680(18) 0.0731(12) Uani 1 1 d . . . . .
N2 N 0.1441(3) 0.7732(2) 0.50545(18) 0.0414(8) Uani 1 1 d . . . . .
C2 C 0.3033(3) 0.8346(2) 0.33803(19) 0.0317(8) Uani 1 1 d . . . . .
Li2 Li 0.1529(7) 0.4619(5) 0.1325(4) 0.0474(17) Uani 1 1 d . . . . .
Fe3 Fe 0.26233(5) 0.49193(4) 0.35840(3) 0.03570(16) Uani 1 1 d . . . . .
Si3 Si 0.50987(10) 0.55211(8) 0.15907(6) 0.0468(3) Uani 1 1 d . . . . .
O3 O 0.3082(3) 0.7048(2) 0.60795(17) 0.0568(7) Uani 1 1 d . . . . .
N3 N 0.4055(3) 0.6019(2) 0.19414(17) 0.0383(7) Uani 1 1 d . . . . .
C3 C 0.3747(3) 0.9161(3) 0.3656(2) 0.0381(9) Uani 1 1 d . . . . .
H3 H 0.4511 0.9221 0.3683 0.046 Uiso 1 1 calc R . . . .
Li3 Li 0.2308(6) 0.6842(5) 0.5154(4) 0.0475(17) Uani 1 1 d . . . . .
Si4 Si 0.54342(10) 0.87805(8) 0.19388(7) 0.0463(3) Uani 1 1 d . . . . .
N4 N 0.4128(3) 0.8369(2) 0.19161(17) 0.0390(7) Uani 1 1 d . . . . .
C4 C 0.3137(3) 0.9860(3) 0.3882(2) 0.0430(9) Uani 1 1 d . . . . .
H4 H 0.3420 1.0454 0.4068 0.052 Uiso 1 1 calc R . . . .
Li4 Li 0.1397(6) 0.7410(5) 0.4009(4) 0.0437(16) Uani 1 1 d . . . . .
Si5 Si 0.56459(9) 0.68251(8) 0.43914(6) 0.0428(3) Uani 1 1 d . . . . .
N5 N 0.4399(2) 0.6582(2) 0.39203(17) 0.0334(7) Uani 1 1 d . . . . .
C5 C 0.2025(3) 0.9501(3) 0.3776(2) 0.0416(9) Uani 1 1 d . . . . .
H5 H 0.1438 0.9813 0.3895 0.050 Uiso 1 1 calc R . . . .
Li5 Li 0.3879(6) 0.7333(5) 0.2257(4) 0.0468(17) Uani 1 1 d . . . . .
Si6 Si -0.03529(11) 0.41824(9) 0.21537(7) 0.0521(3) Uani 1 1 d . . . . .
N6 N 0.0997(3) 0.4497(2) 0.21957(18) 0.0434(8) Uani 1 1 d . . . . .
C6 C 0.2247(3) 0.8433(3) 0.5169(2) 0.0396(9) Uani 1 1 d . . . . .
Li6 Li 0.1656(6) 0.5749(5) 0.2712(4) 0.0417(15) Uani 1 1 d . . . . .
C7 C 0.3374(3) 0.8368(3) 0.5092(2) 0.0388(9) Uani 1 1 d . . . . .
H7 H 0.3665 0.7845 0.4929 0.047 Uiso 1 1 calc R . . . .
Li7 Li 0.3507(6) 0.7428(5) 0.3811(4) 0.0403(15) Uani 1 1 d . . . . .
C8 C 0.3981(3) 0.9209(3) 0.5298(2) 0.0414(9) Uani 1 1 d . . . . .
H8 H 0.4741 0.9344 0.5320 0.050 Uiso 1 1 calc R . . . .
C9 C 0.3232(4) 0.9807(3) 0.5464(2) 0.0489(11) Uani 1 1 d . . . . .
H9 H 0.3403 1.0416 0.5616 0.059 Uiso 1 1 calc R . . . .
Li9 Li 0.4014(6) 0.5950(5) 0.2915(4) 0.0440(16) Uani 1 1 d . . . . .
C10 C 0.2182(4) 0.9334(3) 0.5363(2) 0.0454(10) Uani 1 1 d . . . . .
H10 H 0.1533 0.9580 0.5417 0.055 Uiso 1 1 calc R . . . .
C11 C -0.0306(7) 0.8233(8) 0.2112(4) 0.131(4) Uani 1 1 d . . . . .
H11A H -0.0047 0.8830 0.2148 0.196 Uiso 1 1 calc GR . . . .
H11B H -0.1056 0.8081 0.1897 0.196 Uiso 1 1 calc GR . . . .
H11C H 0.0141 0.7850 0.1820 0.196 Uiso 1 1 calc GR . . . .
C12 C -0.0758(4) 0.9055(4) 0.3579(3) 0.0636(14) Uani 1 1 d . . . . .
H12A H -0.0558 0.9109 0.4073 0.095 Uiso 1 1 calc GR . . . .
H12B H -0.1545 0.8972 0.3480 0.095 Uiso 1 1 calc GR . . . .
H12C H -0.0455 0.9580 0.3486 0.095 Uiso 1 1 calc GR . . . .
C13 C -0.1127(4) 0.7119(4) 0.2940(5) 0.103(3) Uani 1 1 d . . . . .
H13A H -0.0825 0.6617 0.2663 0.155 Uiso 1 1 calc GR . . . .
H13B H -0.1838 0.7131 0.2710 0.155 Uiso 1 1 calc GR . . . .
H13C H -0.1198 0.7083 0.3413 0.155 Uiso 1 1 calc GR . . . .
C14 C -0.0681(4) 0.8431(4) 0.5240(3) 0.0660(14) Uani 1 1 d . . . . .
H14A H -0.0346 0.9031 0.5349 0.099 Uiso 1 1 calc GR . . . .
H14B H -0.1300 0.8409 0.5507 0.099 Uiso 1 1 calc GR . . . .
H14C H -0.0924 0.8192 0.4735 0.099 Uiso 1 1 calc GR . . . .
C15 C -0.0367(5) 0.6660(4) 0.5277(3) 0.0692(16) Uani 1 1 d . . . . .
H15A H -0.0636 0.6433 0.4776 0.104 Uiso 1 1 calc GR . . . .
H15B H -0.0973 0.6653 0.5557 0.104 Uiso 1 1 calc GR . . . .
H15C H 0.0146 0.6302 0.5389 0.104 Uiso 1 1 calc GR . . . .
C16 C 0.0620(5) 0.8249(5) 0.6475(3) 0.0745(17) Uani 1 1 d . . . . .
H16A H 0.1024 0.7867 0.6652 0.112 Uiso 1 1 calc GR . . . .
H16B H -0.0058 0.8298 0.6687 0.112 Uiso 1 1 calc GR . . . .
H16C H 0.1050 0.8820 0.6601 0.112 Uiso 1 1 calc GR . . . .
C17 C 0.3062(3) 0.5903(2) 0.1543(2) 0.0365(8) Uani 1 1 d . . . . .
C18 C 0.2104(3) 0.6210(3) 0.1838(2) 0.0399(9) Uani 1 1 d . . . . .
C19 C 0.1268(4) 0.5951(3) 0.1241(2) 0.0457(10) Uani 1 1 d . . . . .
C20 C 0.1681(4) 0.5514(3) 0.0613(2) 0.0463(10) Uani 1 1 d . . . . .
H20 H 0.1284 0.5270 0.0160 0.056 Uiso 1 1 calc R . . . .
C21 C 0.2800(4) 0.5506(3) 0.0784(2) 0.0444(10) Uani 1 1 d . . . . .
H21 H 0.3290 0.5282 0.0460 0.053 Uiso 1 1 calc R . . . .
C22 C 0.3405(4) 0.7970(3) 0.1319(2) 0.0446(10) Uani 1 1 d . . . . .
C23 C 0.2269(4) 0.8001(3) 0.1289(4) 0.0712(17) Uani 1 1 d . . . . .
H23 H 0.1904 0.8288 0.1670 0.085 Uiso 1 1 calc R . . . .
C24 C 0.1777(7) 0.7535(5) 0.0600(6) 0.109(3) Uani 1 1 d . . . . .
H24 H 0.1033 0.7469 0.0438 0.131 Uiso 1 1 calc R . . . .
C25 C 0.2576(8) 0.7192(5) 0.0202(4) 0.104(3) Uani 1 1 d . . . . .
H25 H 0.2474 0.6856 -0.0281 0.125 Uiso 1 1 calc R . . . .
C26 C 0.3561(5) 0.7431(3) 0.0641(2) 0.0642(15) Uani 1 1 d . . . . .
H26 H 0.4229 0.7258 0.0505 0.077 Uiso 1 1 calc R . . . .
C27 C 0.4743(5) 0.4326(3) 0.1138(3) 0.0593(12) Uani 1 1 d . . . . .
H27A H 0.4651 0.4032 0.1492 0.089 Uiso 1 1 calc GR . . . .
H27B H 0.5322 0.4113 0.0863 0.089 Uiso 1 1 calc GR . . . .
H27C H 0.4070 0.4212 0.0825 0.089 Uiso 1 1 calc GR . . . .
C28 C 0.6133(4) 0.5619(4) 0.2349(3) 0.0656(14) Uani 1 1 d . . . . .
H28A H 0.6348 0.6228 0.2620 0.098 Uiso 1 1 calc GR . . . .
H28B H 0.6766 0.5368 0.2169 0.098 Uiso 1 1 calc GR . . . .
H28C H 0.5824 0.5311 0.2654 0.098 Uiso 1 1 calc GR . . . .
C29 C 0.5753(5) 0.5957(4) 0.0940(3) 0.0744(17) Uani 1 1 d . . . . .
H29A H 0.5260 0.5809 0.0506 0.112 Uiso 1 1 calc GR . . . .
H29B H 0.6417 0.5707 0.0836 0.112 Uiso 1 1 calc GR . . . .
H29C H 0.5927 0.6585 0.1138 0.112 Uiso 1 1 calc GR . . . .
C30 C 0.6346(5) 0.8300(5) 0.2434(4) 0.093(2) Uani 1 1 d . . . . .
H30A H 0.6106 0.8357 0.2898 0.140 Uiso 1 1 calc GR . . . .
H30B H 0.7082 0.8601 0.2493 0.140 Uiso 1 1 calc GR . . . .
H30C H 0.6330 0.7690 0.2174 0.140 Uiso 1 1 calc GR . . . .
C31 C 0.5903(6) 0.8714(5) 0.1070(3) 0.093(2) Uani 1 1 d . . . . .
H31A H 0.6021 0.8123 0.0831 0.140 Uiso 1 1 calc GR . . . .
H31B H 0.6579 0.9105 0.1139 0.140 Uiso 1 1 calc GR . . . .
H31C H 0.5356 0.8881 0.0783 0.140 Uiso 1 1 calc GR . . . .
C32 C 0.5652(5) 0.9958(4) 0.2465(3) 0.0728(16) Uani 1 1 d . . . . .
H32A H 0.5343 1.0286 0.2184 0.109 Uiso 1 1 calc GR . . . .
H32B H 0.6426 1.0159 0.2589 0.109 Uiso 1 1 calc GR . . . .
H32C H 0.5300 1.0041 0.2895 0.109 Uiso 1 1 calc GR . . . .
C33 C 0.3486(3) 0.6164(2) 0.40980(19) 0.0334(8) Uani 1 1 d . . . . .
Li8 Li 0.1911(6) 0.7332(5) 0.2604(5) 0.0512(19) Uani 1 1 d . . . . .
C34 C 0.2384(3) 0.6222(2) 0.38189(19) 0.0344(8) Uani 1 1 d . . . . .
C35 C 0.1699(4) 0.5713(3) 0.4145(2) 0.0431(10) Uani 1 1 d . . . . .
H35 H 0.0934 0.5626 0.4074 0.052 Uiso 1 1 calc R . . . .
C36 C 0.2327(4) 0.5359(3) 0.4590(2) 0.0452(10) Uani 1 1 d . . . . .
H36 H 0.2056 0.5011 0.4858 0.054 Uiso 1 1 calc R . . . .
C37 C 0.3437(4) 0.5629(3) 0.4551(2) 0.0416(9) Uani 1 1 d . . . . .
H37 H 0.4037 0.5483 0.4783 0.050 Uiso 1 1 calc R . . . .
C38 C 0.1766(4) 0.4216(2) 0.2582(2) 0.0406(9) Uani 1 1 d . . . . .
C39 C 0.1635(4) 0.3771(3) 0.3091(2) 0.0463(10) Uani 1 1 d . . . . .
H39 H 0.0965 0.3593 0.3230 0.056 Uiso 1 1 calc R . . . .
C40 C 0.2660(4) 0.3636(3) 0.3357(2) 0.0530(11) Uani 1 1 d . . . . .
H40 H 0.2787 0.3353 0.3696 0.064 Uiso 1 1 calc R . . . .
C41 C 0.3457(4) 0.3998(3) 0.3027(2) 0.0520(11) Uani 1 1 d . . . . .
H41 H 0.4213 0.4000 0.3100 0.062 Uiso 1 1 calc R . . . .
C42 C 0.2904(4) 0.4365(3) 0.2558(2) 0.0444(10) Uani 1 1 d . . . . .
H42 H 0.3244 0.4662 0.2274 0.053 Uiso 1 1 calc R . . . .
C43 C 0.6406(4) 0.5890(4) 0.4280(3) 0.0603(13) Uani 1 1 d . . . . .
H43A H 0.5959 0.5420 0.4376 0.090 Uiso 1 1 calc GR . . . .
H43B H 0.7068 0.6066 0.4609 0.090 Uiso 1 1 calc GR . . . .
H43C H 0.6591 0.5693 0.3797 0.090 Uiso 1 1 calc GR . . . .
C44 C 0.6414(4) 0.7672(4) 0.4102(4) 0.0682(15) Uani 1 1 d . . . . .
H44A H 0.6568 0.7421 0.3616 0.102 Uiso 1 1 calc GR . . . .
H44B H 0.7093 0.7900 0.4410 0.102 Uiso 1 1 calc GR . . . .
H44C H 0.5985 0.8139 0.4127 0.102 Uiso 1 1 calc GR . . . .
C45 C 0.5664(4) 0.7310(4) 0.5371(3) 0.0633(14) Uani 1 1 d . . . . .
H45A H 0.5389 0.7863 0.5475 0.095 Uiso 1 1 calc GR . . . .
H45B H 0.6405 0.7399 0.5598 0.095 Uiso 1 1 calc GR . . . .
H45C H 0.5208 0.6919 0.5551 0.095 Uiso 1 1 calc GR . . . .
C46 C -0.0732(5) 0.2987(4) 0.1860(3) 0.0762(17) Uani 1 1 d . . . . .
H46A H -0.0501 0.2738 0.1394 0.114 Uiso 1 1 calc GR . . . .
H46B H -0.1515 0.2845 0.1834 0.114 Uiso 1 1 calc GR . . . .
H46C H -0.0377 0.2751 0.2196 0.114 Uiso 1 1 calc GR . . . .
C47 C -0.1047(4) 0.4579(4) 0.1479(3) 0.0648(14) Uani 1 1 d . . . . .
H47A H -0.0875 0.5207 0.1616 0.097 Uiso 1 1 calc GR . . . .
H47B H -0.1828 0.4417 0.1449 0.097 Uiso 1 1 calc GR . . . .
H47C H -0.0801 0.4320 0.1020 0.097 Uiso 1 1 calc GR . . . .
C48 C -0.0951(5) 0.4641(5) 0.2997(3) 0.0742(17) Uani 1 1 d . . . . .
H48A H -0.0688 0.4386 0.3348 0.111 Uiso 1 1 calc GR . . . .
H48B H -0.1738 0.4510 0.2910 0.111 Uiso 1 1 calc GR . . . .
H48C H -0.0738 0.5267 0.3173 0.111 Uiso 1 1 calc GR . . . .
C49 C 0.2427(8) 1.0863(5) 0.2703(4) 0.104(3) Uani 1 1 d . . . . .
H49A H 0.3005 1.1224 0.3069 0.125 Uiso 1 1 calc R . . . .
H49B H 0.1799 1.0716 0.2936 0.125 Uiso 1 1 calc R . . . .
C50 C 0.2116(8) 1.1331(4) 0.2207(4) 0.098(3) Uani 1 1 d . . . . .
H50A H 0.1354 1.1146 0.2003 0.117 Uiso 1 1 calc R . . . .
H50B H 0.2234 1.1962 0.2441 0.117 Uiso 1 1 calc R . . . .
C51 C 0.2853(9) 1.1075(5) 0.1668(5) 0.121(3) Uani 1 1 d . . . . .
H51A H 0.3574 1.1422 0.1825 0.145 Uiso 1 1 calc R . . . .
H51B H 0.2567 1.1142 0.1218 0.145 Uiso 1 1 calc R . . . .
C52 C 0.2905(6) 1.0136(4) 0.1590(3) 0.0751(17) Uani 1 1 d . . . . .
H52A H 0.2309 0.9758 0.1249 0.090 Uiso 1 1 calc R . . . .
H52B H 0.3600 0.9969 0.1434 0.090 Uiso 1 1 calc R . . . .
C53 C 0.1830(7) 0.2780(4) 0.0883(4) 0.096(3) Uani 1 1 d . U . . .
H53A H 0.2383 0.2955 0.1296 0.115 Uiso 1 1 calc R . . . .
H53B H 0.1162 0.2509 0.1007 0.115 Uiso 1 1 calc R . . . .
C54 C 0.2206(10) 0.2191(7) 0.0286(4) 0.147(5) Uani 1 1 d . . . . .
H54A H 0.1971 0.1587 0.0260 0.176 Uiso 1 1 calc R . . . .
H54B H 0.3002 0.2291 0.0315 0.176 Uiso 1 1 calc R . . . .
C55 C 0.1708(9) 0.2382(5) -0.0331(4) 0.137(4) Uani 1 1 d . . . . .
H55A H 0.2166 0.2255 -0.0720 0.165 Uiso 1 1 calc R . . . .
H55B H 0.0988 0.2036 -0.0499 0.165 Uiso 1 1 calc R . . . .
C56 C 0.1621(6) 0.3290(4) -0.0083(3) 0.0777(19) Uani 1 1 d . . . . .
H56A H 0.2236 0.3628 -0.0204 0.093 Uiso 1 1 calc R . . . .
H56B H 0.0944 0.3403 -0.0300 0.093 Uiso 1 1 calc R . . . .
C57 C 0.3413(5) 0.6399(3) 0.6370(2) 0.0568(7) Uani 1 1 d . U . . .
H57A H 0.4039 0.6164 0.6152 0.068 Uiso 1 1 calc R . . A .
H57B H 0.2816 0.5921 0.6289 0.068 Uiso 1 1 calc R . . A .
C58 C 0.3709(7) 0.6856(4) 0.7148(3) 0.0846(13) Uani 1 1 d . U . B 1
H58A H 0.3302 0.6554 0.7428 0.101 Uiso 1 1 calc R . . B 1
H58B H 0.4490 0.6885 0.7281 0.101 Uiso 1 1 calc R . . B 1
C59 C 0.3412(7) 0.7738(4) 0.7265(3) 0.0846(13) Uani 1 1 d . U . B 1
H59A H 0.2682 0.7767 0.7416 0.101 Uiso 1 1 calc R . . B 1
H59B H 0.3933 0.8172 0.7629 0.101 Uiso 1 1 calc R . . B 1
C60 C 0.3444(5) 0.7889(3) 0.6583(3) 0.0634(12) Uani 1 1 d . U . . .
H60A H 0.2957 0.8305 0.6536 0.076 Uiso 1 1 calc R . . B 1
H60B H 0.4185 0.8110 0.6523 0.076 Uiso 1 1 calc R . . B 1
H19 H 0.051(4) 0.607(3) 0.128(3) 0.056(14) Uiso 1 1 d . . . . .


_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 2.111(4) . ?
Fe1 C2 2.118(4) . ?
Fe1 C3 2.014(4) . ?
Fe1 C4 2.013(4) . ?
Fe1 Li4 2.951(7) . ?
Fe1 C5 2.035(4) . ?
Fe1 C6 2.164(4) . ?
Fe1 C7 2.052(4) . ?
Fe1 Li7 2.794(7) . ?
Fe1 C8 2.045(4) . ?
Fe1 C9 2.043(4) . ?
Fe1 C10 2.068(4) . ?
Si1 N1 1.694(3) . ?
Si1 C11 1.851(8) . ?
Si1 C12 1.862(5) . ?
Si1 C13 1.853(7) . ?
Si1 Li8 3.155(7) . ?
O1 Li1 1.934(9) . ?
O1 C49 1.442(7) . ?
O1 C52 1.448(6) . ?
N1 C1 1.406(5) . ?
N1 Li4 2.007(9) . ?
N1 Li8 1.923(8) . ?
C1 C2 1.466(5) . ?
C1 Li4 2.556(9) . ?
C1 C5 1.449(5) . ?
C1 Li8 2.228(8) . ?
Li1 C2 2.434(9) . ?
Li1 C3 2.194(9) . ?
Li1 Si4 3.067(9) . ?
Li1 N4 1.988(9) . ?
Li1 C4 2.558(9) . ?
Li1 Li5 3.075(11) . ?
Li1 C22 2.719(9) . ?
Li1 Li8 3.369(11) . ?
Fe2 Li5 2.812(8) . ?
Fe2 C17 2.129(4) . ?
Fe2 C18 2.112(4) . ?
Fe2 C19 1.995(4) . ?
Fe2 C20 1.996(4) . ?
Fe2 C21 2.026(5) . ?
Fe2 C22 2.157(4) . ?
Fe2 C23 2.050(5) . ?
Fe2 C24 2.003(6) . ?
Fe2 C25 2.024(6) . ?
Fe2 C26 2.065(5) . ?
Fe2 Li8 3.181(8) . ?
Si2 N2 1.705(3) . ?
Si2 Li3 3.104(8) . ?
Si2 C14 1.861(6) . ?
Si2 C15 1.870(5) . ?
Si2 C16 1.892(6) . ?
O2 Li2 1.914(8) . ?
O2 C53 1.450(7) . ?
O2 C56 1.438(6) . ?
N2 Li3 1.970(9) . ?
N2 Li4 1.997(8) . ?
N2 C6 1.398(5) . ?
C2 C3 1.454(5) . ?
C2 Li5 2.733(9) . ?
C2 Li7 2.077(8) . ?
C2 Li8 2.184(9) . ?
Li2 Si6 3.131(7) . ?
Li2 N6 1.974(8) . ?
Li2 Li6 2.823(10) . ?
Li2 C17 2.602(8) . ?
Li2 C18 2.505(8) . ?
Li2 C19 2.309(9) . ?
Li2 C20 2.348(9) . ?
Li2 C21 2.562(8) . ?
Fe3 Li6 2.815(7) . ?
Fe3 Li9 2.967(7) . ?
Fe3 C33 2.120(4) . ?
Fe3 C34 2.114(4) . ?
Fe3 C35 1.993(4) . ?
Fe3 C36 2.007(4) . ?
Fe3 C37 2.060(4) . ?
Fe3 C38 2.129(4) . ?
Fe3 C39 2.062(4) . ?
Fe3 C40 2.029(5) . ?
Fe3 C41 2.038(5) . ?
Fe3 C42 2.060(4) . ?
Si3 N3 1.709(4) . ?
Si3 Li9 3.007(7) . ?
Si3 C27 1.885(5) . ?
Si3 C28 1.884(6) . ?
Si3 C29 1.869(5) . ?
O3 Li3 1.947(8) . ?
O3 C57 1.448(6) . ?
O3 C60 1.444(6) . ?
N3 Li5 2.105(8) . ?
N3 Li9 1.997(8) . ?
N3 C17 1.393(5) . ?
C3 C4 1.435(6) . ?
Li3 Li4 2.936(11) . ?
Li3 C6 2.621(9) . ?
Li3 C7 2.753(9) . ?
Li3 Li7 3.509(10) . ?
Li3 C33 2.708(8) . ?
Li3 C34 2.575(8) . ?
Li3 C35 2.304(8) . ?
Li3 C36 2.365(9) . ?
Li3 C37 2.626(9) . ?
Si4 N4 1.696(4) . ?
Si4 Li5 3.157(7) . ?
Si4 C30 1.855(7) . ?
Si4 C31 1.858(6) . ?
Si4 C32 1.882(6) . ?
N4 Li5 2.024(8) . ?
N4 C22 1.386(5) . ?
C4 C5 1.429(6) . ?
Li4 C6 2.500(8) . ?
Li4 Li6 3.220(10) . ?
Li4 Li7 2.710(10) . ?
Li4 Li8 2.908(11) . ?
Li4 C34 2.383(8) . ?
Si5 N5 1.709(3) . ?
Si5 C43 1.868(5) . ?
Si5 C44 1.867(6) . ?
Si5 C45 1.883(5) . ?
N5 Li7 1.935(8) . ?
N5 Li9 1.964(8) . ?
N5 C33 1.396(5) . ?
Li5 Li7 3.149(10) . ?
Li5 Li9 2.974(11) . ?
Li5 C17 2.418(8) . ?
Li5 C18 2.637(9) . ?
Li5 C22 2.486(9) . ?
Li5 Li8 2.619(11) . ?
Si6 N6 1.706(4) . ?
Si6 C46 1.869(6) . ?
Si6 C47 1.874(6) . ?
Si6 C48 1.883(6) . ?
N6 Li6 2.050(8) . ?
N6 C38 1.400(6) . ?
C6 C7 1.449(6) . ?
C6 C10 1.429(6) . ?
Li6 Li7 3.466(10) . ?
Li6 Li9 2.930(11) . ?
Li6 C18 2.198(8) . ?
Li6 Li8 2.665(11) . ?
Li6 C34 2.207(8) . ?
Li6 C38 2.480(8) . ?
C7 Li7 2.597(8) . ?
C7 C8 1.427(6) . ?
Li7 Li9 2.727(10) . ?
Li7 C33 2.319(8) . ?
Li7 Li8 2.983(11) . ?
Li7 C34 2.308(8) . ?
C8 C9 1.423(6) . ?
C9 C10 1.421(6) . ?
Li9 C33 2.447(8) . ?
Li9 C42 2.677(8) . ?
C17 C18 1.456(6) . ?
C17 C21 1.461(5) . ?
C18 C19 1.458(6) . ?
C18 Li8 2.066(9) . ?
C19 C20 1.417(6) . ?
C20 C21 1.426(7) . ?
C22 C23 1.432(7) . ?
C22 C26 1.423(7) . ?
C23 C24 1.416(11) . ?
C24 C25 1.393(13) . ?
C25 C26 1.408(9) . ?
C33 C34 1.480(6) . ?
C33 C37 1.446(5) . ?
C34 C35 1.458(5) . ?
C35 C36 1.442(7) . ?
C36 C37 1.431(6) . ?
C38 C39 1.436(6) . ?
C38 C42 1.430(6) . ?
C39 C40 1.425(7) . ?
C40 C41 1.415(7) . ?
C41 C42 1.442(7) . ?
C49 C50 1.489(9) . ?
C50 C51 1.471(11) . ?
C51 C52 1.515(9) . ?
C53 C54 1.443(9) . ?
C54 C55 1.479(11) . ?
C55 C56 1.445(9) . ?
C57 C58 1.511(7) . ?
C58 C59 1.495(9) . ?
C59 C60 1.465(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 C2 40.56(14) . . ?
C1 Fe1 Li4 57.84(18) . . ?
C1 Fe1 C6 110.80(16) . . ?
C1 Fe1 Li7 76.02(18) . . ?
C2 Fe1 Li4 70.64(17) . . ?
C2 Fe1 C6 122.83(15) . . ?
C2 Fe1 Li7 47.62(18) . . ?
C3 Fe1 C1 68.17(15) . . ?
C3 Fe1 C2 41.12(14) . . ?
C3 Fe1 Li4 111.75(18) . . ?
C3 Fe1 C5 69.53(17) . . ?
C3 Fe1 C6 157.04(16) . . ?
C3 Fe1 C7 121.47(16) . . ?
C3 Fe1 Li7 73.65(18) . . ?
C3 Fe1 C8 107.07(16) . . ?
C3 Fe1 C9 124.49(17) . . ?
C3 Fe1 C10 161.66(17) . . ?
C4 Fe1 C1 68.81(16) . . ?
C4 Fe1 C2 70.09(16) . . ?
C4 Fe1 C3 41.74(17) . . ?
C4 Fe1 Li4 126.64(19) . . ?
C4 Fe1 C5 41.35(16) . . ?
C4 Fe1 C6 160.99(17) . . ?
C4 Fe1 C7 154.43(16) . . ?
C4 Fe1 Li7 113.70(19) . . ?
C4 Fe1 C8 117.43(17) . . ?
C4 Fe1 C9 104.09(19) . . ?
C4 Fe1 C10 123.28(18) . . ?
C5 Fe1 C1 40.87(15) . . ?
C5 Fe1 C2 69.67(16) . . ?
C5 Fe1 Li4 91.29(19) . . ?
C5 Fe1 C6 125.78(17) . . ?
C5 Fe1 C7 164.14(17) . . ?
C5 Fe1 Li7 114.74(19) . . ?
C5 Fe1 C8 151.96(17) . . ?
C5 Fe1 C9 116.87(19) . . ?
C5 Fe1 C10 105.90(19) . . ?
C6 Fe1 Li4 56.00(18) . . ?
C6 Fe1 Li7 83.78(18) . . ?
C7 Fe1 C1 128.98(15) . . ?
C7 Fe1 C2 110.20(15) . . ?
C7 Fe1 Li4 74.23(19) . . ?
C7 Fe1 C6 40.09(16) . . ?
C7 Fe1 Li7 62.63(18) . . ?
C7 Fe1 C10 67.29(18) . . ?
Li7 Fe1 Li4 56.2(2) . . ?
C8 Fe1 C1 165.52(16) . . ?
C8 Fe1 C2 127.00(16) . . ?
C8 Fe1 Li4 114.80(19) . . ?
C8 Fe1 C6 67.90(16) . . ?
C8 Fe1 C7 40.76(16) . . ?
C8 Fe1 Li7 89.55(19) . . ?
C8 Fe1 C10 68.16(18) . . ?
C9 Fe1 C1 153.27(18) . . ?
C9 Fe1 C2 163.33(17) . . ?
C9 Fe1 Li4 122.6(2) . . ?
C9 Fe1 C6 67.28(17) . . ?
C9 Fe1 C7 67.99(18) . . ?
C9 Fe1 Li7 128.4(2) . . ?
C9 Fe1 C8 40.75(18) . . ?
C9 Fe1 C10 40.45(18) . . ?
C10 Fe1 C1 120.70(17) . . ?
C10 Fe1 C2 155.58(16) . . ?
C10 Fe1 Li4 85.73(19) . . ?
C10 Fe1 C6 39.38(16) . . ?
C10 Fe1 Li7 122.92(19) . . ?
N1 Si1 C11 112.0(3) . . ?
N1 Si1 C12 116.8(2) . . ?
N1 Si1 C13 105.5(3) . . ?
N1 Si1 Li8 31.37(19) . . ?
C11 Si1 C12 106.3(4) . . ?
C11 Si1 C13 107.0(5) . . ?
C11 Si1 Li8 85.0(3) . . ?
C12 Si1 Li8 143.9(2) . . ?
C13 Si1 C12 108.8(3) . . ?
C13 Si1 Li8 99.8(2) . . ?
C49 O1 Li1 130.1(4) . . ?
C49 O1 C52 108.8(4) . . ?
C52 O1 Li1 120.3(4) . . ?
Si1 N1 Li4 126.3(3) . . ?
Si1 N1 Li8 121.3(3) . . ?
C1 N1 Si1 124.8(3) . . ?
C1 N1 Li4 95.3(3) . . ?
C1 N1 Li8 82.5(3) . . ?
Li8 N1 Li4 95.4(4) . . ?
Fe1 C1 Li4 77.8(2) . . ?
Fe1 C1 Li8 128.5(3) . . ?
N1 C1 Fe1 126.4(3) . . ?
N1 C1 C2 121.8(3) . . ?
N1 C1 Li4 51.4(3) . . ?
N1 C1 C5 129.1(3) . . ?
N1 C1 Li8 58.8(3) . . ?
C2 C1 Fe1 70.0(2) . . ?
C2 C1 Li4 92.8(3) . . ?
C2 C1 Li8 69.0(3) . . ?
C5 C1 Fe1 66.8(2) . . ?
C5 C1 C2 109.0(3) . . ?
C5 C1 Li4 127.3(3) . . ?
C5 C1 Li8 157.9(4) . . ?
Li8 C1 Li4 74.5(3) . . ?
O1 Li1 C2 141.4(4) . . ?
O1 Li1 C3 127.6(4) . . ?
O1 Li1 Si4 109.7(3) . . ?
O1 Li1 N4 118.3(4) . . ?
O1 Li1 C4 94.6(3) . . ?
O1 Li1 Li5 151.7(4) . . ?
O1 Li1 C22 101.7(3) . . ?
O1 Li1 Li8 127.2(4) . . ?
C2 Li1 Si4 108.5(3) . . ?
C2 Li1 C4 56.7(2) . . ?
C2 Li1 Li5 58.1(2) . . ?
C2 Li1 C22 104.1(3) . . ?
C2 Li1 Li8 40.3(2) . . ?
C3 Li1 C2 36.17(18) . . ?
C3 Li1 Si4 101.3(3) . . ?
C3 Li1 C4 34.06(18) . . ?
C3 Li1 Li5 80.4(3) . . ?
C3 Li1 C22 130.7(4) . . ?
C3 Li1 Li8 76.5(3) . . ?
Si4 Li1 Li5 61.9(2) . . ?
Si4 Li1 Li8 109.1(3) . . ?
N4 Li1 C2 97.8(3) . . ?
N4 Li1 C3 110.1(4) . . ?
N4 Li1 Si4 30.75(17) . . ?
N4 Li1 C4 143.8(4) . . ?
N4 Li1 Li5 40.4(2) . . ?
N4 Li1 C22 29.36(18) . . ?
N4 Li1 Li8 82.4(3) . . ?
C4 Li1 Si4 126.8(3) . . ?
C4 Li1 Li5 112.1(3) . . ?
C4 Li1 C22 160.8(4) . . ?
C4 Li1 Li8 89.6(3) . . ?
Li5 Li1 Li8 47.7(2) . . ?
C22 Li1 Si4 56.50(18) . . ?
C22 Li1 Li5 50.4(2) . . ?
C22 Li1 Li8 72.4(2) . . ?
Li5 Fe2 Li8 51.4(2) . . ?
C17 Fe2 Li5 56.57(18) . . ?
C17 Fe2 C22 111.84(16) . . ?
C17 Fe2 Li8 71.49(19) . . ?
C18 Fe2 Li5 62.86(19) . . ?
C18 Fe2 C17 40.14(15) . . ?
C18 Fe2 C22 116.45(16) . . ?
C18 Fe2 Li8 39.88(19) . . ?
C19 Fe2 Li5 104.1(2) . . ?
C19 Fe2 C17 67.98(17) . . ?
C19 Fe2 C18 41.47(17) . . ?
C19 Fe2 C20 41.60(19) . . ?
C19 Fe2 C21 69.60(19) . . ?
C19 Fe2 C22 147.48(19) . . ?
C19 Fe2 C23 116.3(2) . . ?
C19 Fe2 C24 109.4(3) . . ?
C19 Fe2 C25 132.8(3) . . ?
C19 Fe2 C26 172.05(18) . . ?
C19 Fe2 Li8 65.30(19) . . ?
C20 Fe2 Li5 124.7(2) . . ?
C20 Fe2 C17 68.89(17) . . ?
C20 Fe2 C18 70.33(17) . . ?
C20 Fe2 C21 41.53(19) . . ?
C20 Fe2 C22 170.89(19) . . ?
C20 Fe2 C23 145.7(2) . . ?
C20 Fe2 C24 112.5(2) . . ?
C20 Fe2 C25 106.7(2) . . ?
C20 Fe2 C26 131.7(2) . . ?
C20 Fe2 Li8 105.06(19) . . ?
C21 Fe2 Li5 93.6(2) . . ?
C21 Fe2 C17 41.07(16) . . ?
C21 Fe2 C18 69.80(16) . . ?
C21 Fe2 C22 133.11(19) . . ?
C21 Fe2 C23 172.7(2) . . ?
C21 Fe2 C26 108.0(2) . . ?
C21 Fe2 Li8 108.68(19) . . ?
C22 Fe2 Li5 58.26(19) . . ?
C22 Fe2 Li8 83.48(19) . . ?
C23 Fe2 Li5 81.0(2) . . ?
C23 Fe2 C17 135.5(2) . . ?
C23 Fe2 C18 111.4(2) . . ?
C23 Fe2 C22 39.7(2) . . ?
C23 Fe2 C26 66.8(3) . . ?
C23 Fe2 Li8 71.7(3) . . ?
C24 Fe2 Li5 121.0(3) . . ?
C24 Fe2 C17 174.7(4) . . ?
C24 Fe2 C18 134.9(4) . . ?
C24 Fe2 C21 143.1(3) . . ?
C24 Fe2 C22 67.7(2) . . ?
C24 Fe2 C23 40.9(3) . . ?
C24 Fe2 C25 40.5(4) . . ?
C24 Fe2 C26 67.7(3) . . ?
C24 Fe2 Li8 103.3(4) . . ?
C25 Fe2 Li5 122.4(2) . . ?
C25 Fe2 C17 144.6(4) . . ?
C25 Fe2 C18 173.8(3) . . ?
C25 Fe2 C21 111.9(3) . . ?
C25 Fe2 C22 67.2(2) . . ?
C25 Fe2 C23 67.8(4) . . ?
C25 Fe2 C26 40.3(3) . . ?
C25 Fe2 Li8 139.4(3) . . ?
C26 Fe2 Li5 83.5(2) . . ?
C26 Fe2 C17 115.5(2) . . ?
C26 Fe2 C18 145.65(19) . . ?
C26 Fe2 C22 39.31(18) . . ?
C26 Fe2 Li8 122.28(19) . . ?
N2 Si2 Li3 35.09(19) . . ?
N2 Si2 C14 116.1(2) . . ?
N2 Si2 C15 106.4(2) . . ?
N2 Si2 C16 113.8(2) . . ?
C14 Si2 Li3 149.5(2) . . ?
C14 Si2 C15 107.6(3) . . ?
C14 Si2 C16 105.1(3) . . ?
C15 Si2 Li3 81.5(2) . . ?
C15 Si2 C16 107.3(3) . . ?
C16 Si2 Li3 99.4(2) . . ?
C53 O2 Li2 122.9(4) . . ?
C56 O2 Li2 128.4(4) . . ?
C56 O2 C53 108.5(4) . . ?
Si2 N2 Li3 115.1(3) . . ?
Si2 N2 Li4 123.7(3) . . ?
Li3 N2 Li4 95.5(3) . . ?
C6 N2 Si2 123.0(3) . . ?
C6 N2 Li3 100.8(3) . . ?
C6 N2 Li4 93.1(3) . . ?
Fe1 C2 Li1 117.1(2) . . ?
Fe1 C2 Li5 158.7(2) . . ?
Fe1 C2 Li8 130.6(3) . . ?
C1 C2 Fe1 69.4(2) . . ?
C1 C2 Li1 91.4(3) . . ?
C1 C2 Li5 131.0(3) . . ?
C1 C2 Li7 119.0(3) . . ?
C1 C2 Li8 72.2(3) . . ?
Li1 C2 Li5 72.8(3) . . ?
C3 C2 Fe1 65.6(2) . . ?
C3 C2 C1 104.7(3) . . ?
C3 C2 Li1 62.9(3) . . ?
C3 C2 Li5 107.9(3) . . ?
C3 C2 Li7 112.0(3) . . ?
C3 C2 Li8 156.4(4) . . ?
Li7 C2 Fe1 83.5(2) . . ?
Li7 C2 Li1 148.6(3) . . ?
Li7 C2 Li5 80.5(3) . . ?
Li7 C2 Li8 88.8(3) . . ?
Li8 C2 Li1 93.5(3) . . ?
Li8 C2 Li5 63.2(3) . . ?
O2 Li2 Si6 102.3(3) . . ?
O2 Li2 N6 111.1(4) . . ?
O2 Li2 Li6 151.7(4) . . ?
O2 Li2 C17 120.6(4) . . ?
O2 Li2 C18 151.9(4) . . ?
O2 Li2 C19 135.2(4) . . ?
O2 Li2 C20 101.6(3) . . ?
O2 Li2 C21 96.5(3) . . ?
N6 Li2 Si6 29.20(16) . . ?
N6 Li2 Li6 46.6(2) . . ?
N6 Li2 C17 113.7(3) . . ?
N6 Li2 C18 94.2(3) . . ?
N6 Li2 C19 109.2(4) . . ?
N6 Li2 C20 144.5(4) . . ?
N6 Li2 C21 146.5(4) . . ?
Li6 Li2 Si6 66.2(2) . . ?
C17 Li2 Si6 135.0(3) . . ?
C17 Li2 Li6 69.4(2) . . ?
C18 Li2 Si6 105.7(3) . . ?
C18 Li2 Li6 48.3(2) . . ?
C18 Li2 C17 33.05(16) . . ?
C18 Li2 C21 55.7(2) . . ?
C19 Li2 Si6 103.2(3) . . ?
C19 Li2 Li6 73.0(3) . . ?
C19 Li2 C17 55.7(2) . . ?
C19 Li2 C18 34.96(18) . . ?
C19 Li2 C20 35.4(2) . . ?
C19 Li2 C21 55.9(2) . . ?
C20 Li2 Si6 130.9(3) . . ?
C20 Li2 Li6 105.2(3) . . ?
C20 Li2 C17 56.0(2) . . ?
C20 Li2 C18 58.3(2) . . ?
C20 Li2 C21 33.41(18) . . ?
C21 Li2 Si6 158.8(3) . . ?
C21 Li2 Li6 100.8(3) . . ?
C21 Li2 C17 32.85(15) . . ?
Li6 Fe3 Li9 60.8(2) . . ?
C33 Fe3 Li6 83.39(17) . . ?
C33 Fe3 Li9 54.48(17) . . ?
C33 Fe3 C38 138.32(15) . . ?
C34 Fe3 Li6 50.79(17) . . ?
C34 Fe3 Li9 64.97(17) . . ?
C34 Fe3 C33 40.92(15) . . ?
C34 Fe3 C38 108.40(16) . . ?
C35 Fe3 Li6 71.7(2) . . ?
C35 Fe3 Li9 106.43(19) . . ?
C35 Fe3 C33 68.02(16) . . ?
C35 Fe3 C34 41.46(15) . . ?
C35 Fe3 C36 42.25(19) . . ?
C35 Fe3 C37 69.41(18) . . ?
C35 Fe3 C38 109.45(18) . . ?
C35 Fe3 C39 106.27(18) . . ?
C35 Fe3 C40 132.95(19) . . ?
C35 Fe3 C41 173.61(19) . . ?
C35 Fe3 C42 140.64(19) . . ?
C36 Fe3 Li6 113.5(2) . . ?
C36 Fe3 Li9 123.11(18) . . ?
C36 Fe3 C33 68.70(16) . . ?
C36 Fe3 C34 71.14(16) . . ?
C36 Fe3 C37 41.16(17) . . ?
C36 Fe3 C38 138.58(18) . . ?
C36 Fe3 C39 109.00(17) . . ?
C36 Fe3 C40 106.92(18) . . ?
C36 Fe3 C41 135.3(2) . . ?
C36 Fe3 C42 175.17(17) . . ?
C37 Fe3 Li6 120.23(18) . . ?
C37 Fe3 Li9 89.42(18) . . ?
C37 Fe3 C33 40.46(15) . . ?
C37 Fe3 C34 70.06(16) . . ?
C37 Fe3 C38 178.46(17) . . ?
C37 Fe3 C39 141.02(16) . . ?
C37 Fe3 C42 140.55(18) . . ?
C38 Fe3 Li6 58.26(18) . . ?
C38 Fe3 Li9 89.95(18) . . ?
C39 Fe3 Li6 92.52(19) . . ?
C39 Fe3 Li9 127.20(18) . . ?
C39 Fe3 C33 173.78(18) . . ?
C39 Fe3 C34 133.09(18) . . ?
C39 Fe3 C38 40.04(16) . . ?
C40 Fe3 Li6 126.7(2) . . ?
C40 Fe3 Li9 120.4(2) . . ?
C40 Fe3 C33 145.09(19) . . ?
C40 Fe3 C34 173.16(19) . . ?
C40 Fe3 C37 113.05(19) . . ?
C40 Fe3 C38 68.46(18) . . ?
C40 Fe3 C39 40.8(2) . . ?
C40 Fe3 C41 40.7(2) . . ?
C40 Fe3 C42 68.29(18) . . ?
C41 Fe3 Li6 111.1(2) . . ?
C41 Fe3 Li9 79.8(2) . . ?
C41 Fe3 C33 117.64(18) . . ?
C41 Fe3 C34 144.77(17) . . ?
C41 Fe3 C37 112.6(2) . . ?
C41 Fe3 C38 68.65(19) . . ?
C41 Fe3 C39 68.2(2) . . ?
C41 Fe3 C42 41.20(19) . . ?
C42 Fe3 Li6 70.03(19) . . ?
C42 Fe3 Li9 61.24(18) . . ?
C42 Fe3 C33 115.50(16) . . ?
C42 Fe3 C34 113.54(16) . . ?
C42 Fe3 C38 39.88(17) . . ?
C42 Fe3 C39 67.09(17) . . ?
N3 Si3 Li9 39.09(19) . . ?
N3 Si3 C27 114.5(2) . . ?
N3 Si3 C28 106.8(2) . . ?
N3 Si3 C29 115.5(2) . . ?
C27 Si3 Li9 107.3(2) . . ?
C28 Si3 Li9 72.0(2) . . ?
C28 Si3 C27 104.6(3) . . ?
C29 Si3 Li9 145.6(2) . . ?
C29 Si3 C27 105.6(3) . . ?
C29 Si3 C28 109.2(3) . . ?
C57 O3 Li3 126.3(4) . . ?
C60 O3 Li3 124.7(4) . . ?
C60 O3 C57 108.9(4) . . ?
Si3 N3 Li5 129.9(3) . . ?
Si3 N3 Li9 108.2(3) . . ?
Li9 N3 Li5 92.9(3) . . ?
C17 N3 Si3 121.2(3) . . ?
C17 N3 Li5 84.8(3) . . ?
C17 N3 Li9 116.2(3) . . ?
Fe1 C3 Li1 135.0(3) . . ?
C2 C3 Fe1 73.3(2) . . ?
C2 C3 Li1 80.9(3) . . ?
C4 C3 Fe1 69.1(2) . . ?
C4 C3 Li1 87.0(3) . . ?
C4 C3 C2 110.5(3) . . ?
Si2 Li3 Li7 109.0(3) . . ?
N2 Li3 Si2 29.84(16) . . ?
N2 Li3 Li4 42.6(2) . . ?
N2 Li3 C6 31.60(18) . . ?
N2 Li3 C7 62.0(2) . . ?
N2 Li3 Li7 79.7(3) . . ?
N2 Li3 C33 117.8(4) . . ?
N2 Li3 C34 93.3(3) . . ?
N2 Li3 C35 102.4(4) . . ?
N2 Li3 C36 137.3(4) . . ?
N2 Li3 C37 147.7(4) . . ?
O3 Li3 Si2 103.3(3) . . ?
O3 Li3 N2 116.2(4) . . ?
O3 Li3 Li4 153.0(4) . . ?
O3 Li3 C6 100.0(3) . . ?
O3 Li3 C7 89.8(3) . . ?
O3 Li3 Li7 122.4(3) . . ?
O3 Li3 C33 112.5(4) . . ?
O3 Li3 C34 144.7(4) . . ?
O3 Li3 C35 139.2(4) . . ?
O3 Li3 C36 103.4(4) . . ?
O3 Li3 C37 92.6(3) . . ?
Li4 Li3 Si2 65.4(2) . . ?
Li4 Li3 Li7 48.7(2) . . ?
C6 Li3 Si2 56.22(18) . . ?
C6 Li3 Li4 53.1(2) . . ?
C6 Li3 C7 31.16(15) . . ?
C6 Li3 Li7 64.2(2) . . ?
C6 Li3 C33 105.3(3) . . ?
C6 Li3 C37 134.8(3) . . ?
C7 Li3 Si2 87.2(2) . . ?
C7 Li3 Li4 66.0(2) . . ?
C7 Li3 Li7 47.12(18) . . ?
C33 Li3 Si2 142.5(3) . . ?
C33 Li3 Li4 77.5(2) . . ?
C33 Li3 C7 82.4(2) . . ?
C33 Li3 Li7 41.34(17) . . ?
C34 Li3 Si2 111.7(3) . . ?
C34 Li3 Li4 50.7(2) . . ?
C34 Li3 C6 95.8(3) . . ?
C34 Li3 C7 87.7(3) . . ?
C34 Li3 Li7 41.10(18) . . ?
C34 Li3 C33 32.40(15) . . ?
C34 Li3 C37 54.9(2) . . ?
C35 Li3 Si2 104.0(3) . . ?
C35 Li3 Li4 67.3(3) . . ?
C35 Li3 C6 120.3(4) . . ?
C35 Li3 C7 121.2(3) . . ?
C35 Li3 Li7 75.3(2) . . ?
C35 Li3 C33 54.0(2) . . ?
C35 Li3 C34 34.20(17) . . ?
C35 Li3 C36 35.9(2) . . ?
C35 Li3 C37 55.4(2) . . ?
C36 Li3 Si2 127.9(3) . . ?
C36 Li3 Li4 102.5(3) . . ?
C36 Li3 C6 153.6(4) . . ?
C36 Li3 C7 136.5(3) . . ?
C36 Li3 Li7 92.7(3) . . ?
C36 Li3 C33 54.2(2) . . ?
C36 Li3 C34 57.9(2) . . ?
C36 Li3 C37 32.78(18) . . ?
C37 Li3 Si2 158.9(3) . . ?
C37 Li3 Li4 105.3(3) . . ?
C37 Li3 C7 106.8(3) . . ?
C37 Li3 Li7 72.3(2) . . ?
C37 Li3 C33 31.41(15) . . ?
Li1 Si4 Li5 59.2(2) . . ?
N4 Si4 Li1 36.81(19) . . ?
N4 Si4 Li5 35.24(19) . . ?
N4 Si4 C30 111.1(3) . . ?
N4 Si4 C31 115.6(2) . . ?
N4 Si4 C32 109.3(2) . . ?
C30 Si4 Li1 114.8(3) . . ?
C30 Si4 Li5 76.4(3) . . ?
C30 Si4 C31 110.1(4) . . ?
C30 Si4 C32 103.9(3) . . ?
C31 Si4 Li1 133.9(3) . . ?
C31 Si4 Li5 125.3(3) . . ?
C31 Si4 C32 106.1(3) . . ?
C32 Si4 Li1 73.1(2) . . ?
C32 Si4 Li5 125.5(2) . . ?
Li1 N4 Li5 100.0(4) . . ?
Si4 N4 Li1 112.4(3) . . ?
Si4 N4 Li5 115.8(3) . . ?
C22 N4 Li1 106.0(4) . . ?
C22 N4 Si4 126.4(3) . . ?
C22 N4 Li5 91.6(3) . . ?
Fe1 C4 Li1 116.0(3) . . ?
C3 C4 Fe1 69.2(2) . . ?
C3 C4 Li1 58.9(3) . . ?
C5 C4 Fe1 70.2(2) . . ?
C5 C4 Li1 91.6(3) . . ?
C5 C4 C3 107.5(4) . . ?
Fe1 Li4 Li6 124.0(3) . . ?
N1 Li4 Fe1 76.4(2) . . ?
N1 Li4 C1 33.22(17) . . ?
N1 Li4 Li3 169.5(4) . . ?
N1 Li4 C6 115.5(4) . . ?
N1 Li4 Li6 85.3(3) . . ?
N1 Li4 Li7 95.1(3) . . ?
N1 Li4 Li8 41.2(2) . . ?
N1 Li4 C34 123.4(4) . . ?
C1 Li4 Fe1 44.36(15) . . ?
C1 Li4 Li3 136.3(3) . . ?
C1 Li4 Li6 98.6(3) . . ?
C1 Li4 Li7 71.2(2) . . ?
C1 Li4 Li8 47.6(2) . . ?
N2 Li4 Fe1 79.6(2) . . ?
N2 Li4 N1 136.5(4) . . ?
N2 Li4 C1 119.1(3) . . ?
N2 Li4 Li3 41.9(2) . . ?
N2 Li4 C6 33.95(18) . . ?
N2 Li4 Li6 138.0(4) . . ?
N2 Li4 Li7 102.8(3) . . ?
N2 Li4 Li8 162.6(4) . . ?
N2 Li4 C34 98.7(3) . . ?
Li3 Li4 Fe1 93.5(3) . . ?
Li3 Li4 Li6 98.1(3) . . ?
C6 Li4 Fe1 45.86(15) . . ?
C6 Li4 C1 88.2(3) . . ?
C6 Li4 Li3 57.0(2) . . ?
C6 Li4 Li6 145.6(3) . . ?
C6 Li4 Li7 79.7(3) . . ?
C6 Li4 Li8 128.8(3) . . ?
Li7 Li4 Fe1 59.0(2) . . ?
Li7 Li4 Li3 76.7(3) . . ?
Li7 Li4 Li6 70.9(3) . . ?
Li7 Li4 Li8 64.0(3) . . ?
Li8 Li4 Fe1 83.7(2) . . ?
Li8 Li4 Li3 135.8(3) . . ?
Li8 Li4 Li6 51.2(2) . . ?
C34 Li4 Fe1 110.0(3) . . ?
C34 Li4 C1 118.6(3) . . ?
C34 Li4 Li3 56.8(2) . . ?
C34 Li4 C6 104.3(3) . . ?
C34 Li4 Li6 43.2(2) . . ?
C34 Li4 Li7 53.4(2) . . ?
C34 Li4 Li8 82.7(3) . . ?
N5 Si5 C43 114.6(2) . . ?
N5 Si5 C44 106.4(2) . . ?
N5 Si5 C45 115.3(2) . . ?
C43 Si5 C45 104.7(2) . . ?
C44 Si5 C43 110.1(3) . . ?
C44 Si5 C45 105.4(3) . . ?
Si5 N5 Li7 124.5(3) . . ?
Si5 N5 Li9 127.9(3) . . ?
Li7 N5 Li9 88.7(3) . . ?
C33 N5 Si5 125.0(3) . . ?
C33 N5 Li7 86.6(3) . . ?
C33 N5 Li9 91.9(3) . . ?
C1 C5 Fe1 72.4(2) . . ?
C4 C5 Fe1 68.5(2) . . ?
C4 C5 C1 108.2(4) . . ?
Li1 Li5 Si4 58.9(2) . . ?
Li1 Li5 Li7 88.5(3) . . ?
Fe2 Li5 Li1 92.9(3) . . ?
Fe2 Li5 Si4 101.5(2) . . ?
Fe2 Li5 Li7 130.0(3) . . ?
Fe2 Li5 Li9 110.0(3) . . ?
C2 Li5 Li1 49.1(2) . . ?
C2 Li5 Fe2 113.7(3) . . ?
C2 Li5 Si4 98.7(2) . . ?
C2 Li5 Li7 40.58(18) . . ?
C2 Li5 Li9 92.4(3) . . ?
N3 Li5 Li1 172.2(4) . . ?
N3 Li5 Fe2 79.6(2) . . ?
N3 Li5 C2 132.2(3) . . ?
N3 Li5 Si4 124.4(3) . . ?
N3 Li5 Li7 94.6(3) . . ?
N3 Li5 Li9 42.1(2) . . ?
N3 Li5 C17 35.03(18) . . ?
N3 Li5 C18 62.7(2) . . ?
N3 Li5 C22 117.4(4) . . ?
N3 Li5 Li8 103.2(3) . . ?
N4 Li5 Li1 39.5(2) . . ?
N4 Li5 Fe2 81.4(3) . . ?
N4 Li5 C2 88.1(3) . . ?
N4 Li5 N3 139.7(4) . . ?
N4 Li5 Si4 28.92(16) . . ?
N4 Li5 Li7 124.5(4) . . ?
N4 Li5 Li9 167.2(4) . . ?
N4 Li5 C17 125.5(4) . . ?
N4 Li5 C18 121.9(4) . . ?
N4 Li5 C22 33.88(18) . . ?
N4 Li5 Li8 104.0(4) . . ?
Li7 Li5 Si4 121.2(3) . . ?
Li9 Li5 Li1 141.3(3) . . ?
Li9 Li5 Si4 138.8(3) . . ?
Li9 Li5 Li7 52.8(2) . . ?
C17 Li5 Li1 137.2(4) . . ?
C17 Li5 Fe2 47.30(17) . . ?
C17 Li5 C2 124.7(3) . . ?
C17 Li5 Si4 132.6(3) . . ?
C17 Li5 Li7 105.1(3) . . ?
C17 Li5 Li9 64.0(2) . . ?
C17 Li5 C18 33.11(16) . . ?
C17 Li5 C22 92.8(3) . . ?
C17 Li5 Li8 79.3(3) . . ?
C18 Li5 Li1 110.4(3) . . ?
C18 Li5 Fe2 45.48(15) . . ?
C18 Li5 C2 93.3(3) . . ?
C18 Li5 Si4 146.7(3) . . ?
C18 Li5 Li7 87.6(3) . . ?
C18 Li5 Li9 70.8(2) . . ?
C22 Li5 Li1 57.4(2) . . ?
C22 Li5 Fe2 47.57(17) . . ?
C22 Li5 C2 102.3(3) . . ?
C22 Li5 Si4 56.97(18) . . ?
C22 Li5 Li7 142.4(4) . . ?
C22 Li5 Li9 156.8(4) . . ?
C22 Li5 C18 90.2(3) . . ?
C22 Li5 Li8 90.8(3) . . ?
Li8 Li5 Li1 72.1(3) . . ?
Li8 Li5 Fe2 71.6(3) . . ?
Li8 Li5 C2 48.1(2) . . ?
Li8 Li5 Si4 130.3(3) . . ?
Li8 Li5 Li7 61.5(3) . . ?
Li8 Li5 Li9 85.7(3) . . ?
Li8 Li5 C18 46.3(2) . . ?
N6 Si6 Li2 34.38(19) . . ?
N6 Si6 C46 113.1(3) . . ?
N6 Si6 C47 107.5(2) . . ?
N6 Si6 C48 114.6(2) . . ?
C46 Si6 Li2 108.0(2) . . ?
C46 Si6 C47 106.7(3) . . ?
C46 Si6 C48 107.9(3) . . ?
C47 Si6 Li2 77.1(2) . . ?
C47 Si6 C48 106.5(3) . . ?
C48 Si6 Li2 140.8(2) . . ?
Li2 N6 Li6 89.1(3) . . ?
Si6 N6 Li2 116.4(3) . . ?
Si6 N6 Li6 120.3(3) . . ?
C38 N6 Li2 111.1(4) . . ?
C38 N6 Si6 122.5(3) . . ?
C38 N6 Li6 89.9(3) . . ?
Fe1 C6 Li3 127.1(2) . . ?
Fe1 C6 Li4 78.1(2) . . ?
N2 C6 Fe1 130.4(3) . . ?
N2 C6 Li3 47.6(3) . . ?
N2 C6 Li4 52.9(3) . . ?
N2 C6 C7 124.7(4) . . ?
N2 C6 C10 130.3(4) . . ?
Li4 C6 Li3 69.9(3) . . ?
C7 C6 Fe1 65.8(2) . . ?
C7 C6 Li3 79.4(3) . . ?
C7 C6 Li4 100.2(3) . . ?
C10 C6 Fe1 66.7(2) . . ?
C10 C6 Li3 165.3(3) . . ?
C10 C6 Li4 122.0(4) . . ?
C10 C6 C7 105.0(4) . . ?
Li2 Li6 Li4 160.4(4) . . ?
Li2 Li6 Li7 136.0(3) . . ?
Li2 Li6 Li9 93.2(3) . . ?
Fe3 Li6 Li2 106.0(3) . . ?
Fe3 Li6 Li4 93.6(2) . . ?
Fe3 Li6 Li7 79.1(2) . . ?
Fe3 Li6 Li9 62.1(2) . . ?
Li4 Li6 Li7 47.64(19) . . ?
N6 Li6 Li2 44.4(2) . . ?
N6 Li6 Fe3 79.8(3) . . ?
N6 Li6 Li4 142.9(3) . . ?
N6 Li6 Li7 157.2(4) . . ?
N6 Li6 Li9 111.7(3) . . ?
N6 Li6 C18 102.0(3) . . ?
N6 Li6 Li8 143.7(4) . . ?
N6 Li6 C34 124.1(4) . . ?
N6 Li6 C38 34.36(18) . . ?
Li9 Li6 Li4 96.5(3) . . ?
Li9 Li6 Li7 49.6(2) . . ?
C18 Li6 Li2 58.3(2) . . ?
C18 Li6 Fe3 136.5(3) . . ?
C18 Li6 Li4 107.4(3) . . ?
C18 Li6 Li7 87.5(3) . . ?
C18 Li6 Li9 77.6(3) . . ?
C18 Li6 Li8 49.1(3) . . ?
C18 Li6 C34 128.1(3) . . ?
C18 Li6 C38 117.1(3) . . ?
Li8 Li6 Li2 105.8(3) . . ?
Li8 Li6 Fe3 135.5(3) . . ?
Li8 Li6 Li4 58.3(3) . . ?
Li8 Li6 Li7 56.4(2) . . ?
Li8 Li6 Li9 85.8(3) . . ?
C34 Li6 Li2 151.0(4) . . ?
C34 Li6 Fe3 47.92(18) . . ?
C34 Li6 Li4 47.7(2) . . ?
C34 Li6 Li7 40.94(19) . . ?
C34 Li6 Li9 64.9(2) . . ?
C34 Li6 Li8 92.0(3) . . ?
C34 Li6 C38 94.3(3) . . ?
C38 Li6 Li2 63.4(2) . . ?
C38 Li6 Fe3 46.89(16) . . ?
C38 Li6 Li4 134.4(3) . . ?
C38 Li6 Li7 123.0(3) . . ?
C38 Li6 Li9 84.4(3) . . ?
C38 Li6 Li8 164.8(4) . . ?
Fe1 C7 Li3 125.8(2) . . ?
Fe1 C7 Li7 72.8(2) . . ?
C6 C7 Fe1 74.1(3) . . ?
C6 C7 Li3 69.4(3) . . ?
C6 C7 Li7 108.1(3) . . ?
Li7 C7 Li3 81.9(2) . . ?
C8 C7 Fe1 69.4(2) . . ?
C8 C7 Li3 161.5(3) . . ?
C8 C7 C6 109.8(4) . . ?
C8 C7 Li7 114.9(3) . . ?
Fe1 Li7 Li3 84.9(2) . . ?
Fe1 Li7 Li5 106.6(3) . . ?
Fe1 Li7 Li6 120.7(3) . . ?
Fe1 Li7 Li8 85.1(2) . . ?
C2 Li7 Fe1 48.89(18) . . ?
C2 Li7 Li3 124.9(3) . . ?
C2 Li7 Li4 76.6(3) . . ?
C2 Li7 Li5 58.9(2) . . ?
C2 Li7 Li6 95.0(3) . . ?
C2 Li7 C7 93.4(3) . . ?
C2 Li7 Li9 117.7(3) . . ?
C2 Li7 C33 160.9(4) . . ?
C2 Li7 Li8 47.0(2) . . ?
C2 Li7 C34 124.1(4) . . ?
Li4 Li7 Fe1 64.8(2) . . ?
Li4 Li7 Li3 54.5(2) . . ?
Li4 Li7 Li5 111.7(3) . . ?
Li4 Li7 Li6 61.4(2) . . ?
Li4 Li7 Li9 115.3(3) . . ?
Li4 Li7 Li8 61.2(3) . . ?
N5 Li7 Fe1 145.9(4) . . ?
N5 Li7 C2 154.7(4) . . ?
N5 Li7 Li3 80.4(3) . . ?
N5 Li7 Li4 126.0(4) . . ?
N5 Li7 Li5 98.5(3) . . ?
N5 Li7 Li6 88.2(3) . . ?
N5 Li7 C7 104.2(3) . . ?
N5 Li7 Li9 46.1(2) . . ?
N5 Li7 C33 36.95(18) . . ?
N5 Li7 Li8 129.0(4) . . ?
N5 Li7 C34 72.1(3) . . ?
Li5 Li7 Li3 156.9(3) . . ?
Li5 Li7 Li6 73.2(2) . . ?
Li6 Li7 Li3 83.7(2) . . ?
C7 Li7 Fe1 44.56(15) . . ?
C7 Li7 Li3 50.95(19) . . ?
C7 Li7 Li4 71.5(2) . . ?
C7 Li7 Li5 148.4(3) . . ?
C7 Li7 Li6 128.5(3) . . ?
C7 Li7 Li9 148.9(3) . . ?
C7 Li7 Li8 122.6(3) . . ?
Li9 Li7 Fe1 166.5(3) . . ?
Li9 Li7 Li3 106.2(3) . . ?
Li9 Li7 Li5 60.3(2) . . ?
Li9 Li7 Li6 54.9(2) . . ?
Li9 Li7 Li8 83.7(3) . . ?
C33 Li7 Fe1 135.0(3) . . ?
C33 Li7 Li3 50.5(2) . . ?
C33 Li7 Li4 89.0(3) . . ?
C33 Li7 Li5 117.3(3) . . ?
C33 Li7 Li6 66.8(2) . . ?
C33 Li7 C7 93.9(3) . . ?
C33 Li7 Li9 57.3(2) . . ?
C33 Li7 Li8 114.8(3) . . ?
Li8 Li7 Li3 112.7(3) . . ?
Li8 Li7 Li5 50.5(2) . . ?
Li8 Li7 Li6 48.1(2) . . ?
C34 Li7 Fe1 118.1(3) . . ?
C34 Li7 Li3 47.19(19) . . ?
C34 Li7 Li4 56.0(2) . . ?
C34 Li7 Li5 110.3(3) . . ?
C34 Li7 Li6 38.79(19) . . ?
C34 Li7 C7 97.5(3) . . ?
C34 Li7 Li9 67.6(3) . . ?
C34 Li7 C33 37.30(18) . . ?
C34 Li7 Li8 82.3(3) . . ?
C7 C8 Fe1 69.9(2) . . ?
C9 C8 Fe1 69.5(3) . . ?
C9 C8 C7 106.9(4) . . ?
C8 C9 Fe1 69.7(2) . . ?
C10 C9 Fe1 70.7(2) . . ?
C10 C9 C8 108.2(4) . . ?
Fe3 Li9 Si3 134.0(3) . . ?
Fe3 Li9 Li5 139.3(3) . . ?
N3 Li9 Fe3 135.0(4) . . ?
N3 Li9 Si3 32.66(15) . . ?
N3 Li9 Li5 45.0(2) . . ?
N3 Li9 Li6 89.6(3) . . ?
N3 Li9 Li7 111.5(4) . . ?
N3 Li9 C33 160.6(4) . . ?
N3 Li9 C42 97.1(3) . . ?
N5 Li9 Fe3 77.9(2) . . ?
N5 Li9 Si3 138.2(4) . . ?
N5 Li9 N3 144.8(4) . . ?
N5 Li9 Li5 103.7(3) . . ?
N5 Li9 Li6 104.5(3) . . ?
N5 Li9 Li7 45.2(2) . . ?
N5 Li9 C33 34.77(17) . . ?
N5 Li9 C42 118.1(3) . . ?
Li5 Li9 Si3 70.7(2) . . ?
Li6 Li9 Fe3 57.0(2) . . ?
Li6 Li9 Si3 115.6(3) . . ?
Li6 Li9 Li5 84.0(3) . . ?
Li7 Li9 Fe3 90.1(2) . . ?
Li7 Li9 Si3 134.6(3) . . ?
Li7 Li9 Li5 66.9(3) . . ?
Li7 Li9 Li6 75.5(3) . . ?
C33 Li9 Fe3 44.83(15) . . ?
C33 Li9 Si3 166.6(3) . . ?
C33 Li9 Li5 119.4(3) . . ?
C33 Li9 Li6 75.8(3) . . ?
C33 Li9 Li7 52.9(2) . . ?
C33 Li9 C42 87.1(3) . . ?
C42 Li9 Fe3 42.43(14) . . ?
C42 Li9 Si3 92.3(2) . . ?
C42 Li9 Li5 130.3(3) . . ?
C42 Li9 Li6 61.3(2) . . ?
C42 Li9 Li7 127.6(3) . . ?
C6 C10 Fe1 74.0(2) . . ?
C9 C10 Fe1 68.8(2) . . ?
C9 C10 C6 109.9(4) . . ?
Fe2 C17 Li2 105.0(2) . . ?
Fe2 C17 Li5 76.1(2) . . ?
N3 C17 Fe2 129.0(3) . . ?
N3 C17 Li2 126.0(3) . . ?
N3 C17 Li5 60.1(3) . . ?
N3 C17 C18 123.5(3) . . ?
N3 C17 C21 127.8(4) . . ?
Li5 C17 Li2 148.4(3) . . ?
C18 C17 Fe2 69.3(2) . . ?
C18 C17 Li2 69.8(3) . . ?
C18 C17 Li5 81.7(3) . . ?
C18 C17 C21 108.6(4) . . ?
C21 C17 Fe2 65.7(2) . . ?
C21 C17 Li2 72.1(3) . . ?
C21 C17 Li5 132.3(3) . . ?
Fe2 C18 Li2 108.9(2) . . ?
Fe2 C18 Li5 71.7(2) . . ?
Fe2 C18 Li6 175.2(3) . . ?
Li2 C18 Li5 139.9(3) . . ?
Li6 C18 Li2 73.4(3) . . ?
Li6 C18 Li5 109.4(3) . . ?
C17 C18 Fe2 70.5(2) . . ?
C17 C18 Li2 77.1(3) . . ?
C17 C18 Li5 65.1(3) . . ?
C17 C18 Li6 114.2(3) . . ?
C17 C18 C19 104.8(4) . . ?
C17 C18 Li8 131.2(4) . . ?
C19 C18 Fe2 64.9(2) . . ?
C19 C18 Li2 65.2(3) . . ?
C19 C18 Li5 136.1(3) . . ?
C19 C18 Li6 113.3(3) . . ?
C19 C18 Li8 113.5(4) . . ?
Li8 C18 Fe2 99.2(3) . . ?
Li8 C18 Li2 146.3(3) . . ?
Li8 C18 Li5 66.4(3) . . ?
Li8 C18 Li6 77.3(3) . . ?
Fe2 C19 Li2 121.8(3) . . ?
C18 C19 Fe2 73.6(2) . . ?
C18 C19 Li2 79.9(3) . . ?
C20 C19 Fe2 69.3(3) . . ?
C20 C19 Li2 73.8(3) . . ?
C20 C19 C18 110.9(4) . . ?
Fe2 C20 Li2 119.9(3) . . ?
C19 C20 Fe2 69.1(2) . . ?
C19 C20 Li2 70.8(3) . . ?
C19 C20 C21 107.6(4) . . ?
C21 C20 Fe2 70.3(2) . . ?
C21 C20 Li2 81.6(3) . . ?
Fe2 C21 Li2 109.7(3) . . ?
C17 C21 Fe2 73.3(2) . . ?
C17 C21 Li2 75.1(3) . . ?
C20 C21 Fe2 68.1(3) . . ?
C20 C21 Li2 65.0(3) . . ?
C20 C21 C17 108.0(4) . . ?
Fe2 C22 Li1 121.9(3) . . ?
Fe2 C22 Li5 74.2(2) . . ?
N4 C22 Li1 44.7(3) . . ?
N4 C22 Fe2 128.6(3) . . ?
N4 C22 Li5 54.5(3) . . ?
N4 C22 C23 124.0(5) . . ?
N4 C22 C26 130.9(5) . . ?
Li5 C22 Li1 72.3(3) . . ?
C23 C22 Li1 80.3(4) . . ?
C23 C22 Fe2 66.1(3) . . ?
C23 C22 Li5 106.9(4) . . ?
C26 C22 Li1 171.2(4) . . ?
C26 C22 Fe2 66.8(2) . . ?
C26 C22 Li5 112.0(4) . . ?
C26 C22 C23 105.0(5) . . ?
C22 C23 Fe2 74.2(3) . . ?
C24 C23 Fe2 67.8(4) . . ?
C24 C23 C22 109.1(7) . . ?
C23 C24 Fe2 71.4(3) . . ?
C25 C24 Fe2 70.6(4) . . ?
C25 C24 C23 108.0(6) . . ?
C24 C25 Fe2 69.0(4) . . ?
C24 C25 C26 108.0(7) . . ?
C26 C25 Fe2 71.4(3) . . ?
C22 C26 Fe2 73.9(3) . . ?
C25 C26 Fe2 68.3(3) . . ?
C25 C26 C22 109.8(7) . . ?
Fe3 C33 Li3 103.6(2) . . ?
Fe3 C33 Li7 130.5(3) . . ?
Fe3 C33 Li9 80.7(2) . . ?
N5 C33 Fe3 129.5(3) . . ?
N5 C33 Li3 126.7(3) . . ?
N5 C33 Li7 56.4(3) . . ?
N5 C33 Li9 53.4(3) . . ?
N5 C33 C34 121.9(3) . . ?
N5 C33 C37 128.2(4) . . ?
Li7 C33 Li3 88.2(3) . . ?
Li7 C33 Li9 69.7(3) . . ?
Li9 C33 Li3 152.7(3) . . ?
C34 C33 Fe3 69.3(2) . . ?
C34 C33 Li3 68.9(3) . . ?
C34 C33 Li7 70.9(3) . . ?
C34 C33 Li9 88.3(3) . . ?
C37 C33 Fe3 67.5(2) . . ?
C37 C33 Li3 71.2(3) . . ?
C37 C33 Li7 156.5(3) . . ?
C37 C33 Li9 133.2(3) . . ?
C37 C33 C34 110.0(3) . . ?
Si1 Li8 Li1 95.9(3) . . ?
Si1 Li8 Fe2 121.1(3) . . ?
N1 Li8 Si1 27.30(16) . . ?
N1 Li8 C1 38.7(2) . . ?
N1 Li8 Li1 91.6(3) . . ?
N1 Li8 Fe2 147.1(4) . . ?
N1 Li8 C2 75.1(3) . . ?
N1 Li8 Li4 43.4(3) . . ?
N1 Li8 Li5 143.5(4) . . ?
N1 Li8 Li6 104.3(4) . . ?
N1 Li8 Li7 88.7(3) . . ?
N1 Li8 C18 148.5(4) . . ?
C1 Li8 Si1 58.47(19) . . ?
C1 Li8 Li1 57.5(2) . . ?
C1 Li8 Fe2 137.0(4) . . ?
C1 Li8 Li4 57.9(3) . . ?
C1 Li8 Li5 105.2(3) . . ?
C1 Li8 Li6 127.9(4) . . ?
C1 Li8 Li7 70.4(3) . . ?
Fe2 Li8 Li1 81.4(2) . . ?
C2 Li8 Si1 97.3(3) . . ?
C2 Li8 C1 38.79(19) . . ?
C2 Li8 Li1 46.1(2) . . ?
C2 Li8 Fe2 118.7(3) . . ?
C2 Li8 Li4 70.8(3) . . ?
C2 Li8 Li5 68.7(3) . . ?
C2 Li8 Li6 119.4(4) . . ?
C2 Li8 Li7 44.1(2) . . ?
Li4 Li8 Si1 65.9(2) . . ?
Li4 Li8 Li1 112.1(3) . . ?
Li4 Li8 Fe2 164.9(3) . . ?
Li4 Li8 Li7 54.7(3) . . ?
Li5 Li8 Si1 156.1(4) . . ?
Li5 Li8 Li1 60.3(3) . . ?
Li5 Li8 Fe2 57.0(2) . . ?
Li5 Li8 Li4 122.8(4) . . ?
Li5 Li8 Li6 96.8(3) . . ?
Li5 Li8 Li7 68.0(3) . . ?
Li6 Li8 Si1 107.0(3) . . ?
Li6 Li8 Li1 155.1(4) . . ?
Li6 Li8 Fe2 94.5(3) . . ?
Li6 Li8 Li4 70.4(3) . . ?
Li6 Li8 Li7 75.5(3) . . ?
Li7 Li8 Si1 115.9(3) . . ?
Li7 Li8 Li1 86.1(3) . . ?
Li7 Li8 Fe2 122.5(3) . . ?
C18 Li8 Si1 129.2(3) . . ?
C18 Li8 C1 172.2(4) . . ?
C18 Li8 Li1 117.5(4) . . ?
C18 Li8 Fe2 40.96(19) . . ?
C18 Li8 C2 133.5(4) . . ?
C18 Li8 Li4 123.9(4) . . ?
C18 Li8 Li5 67.3(3) . . ?
C18 Li8 Li6 53.6(3) . . ?
C18 Li8 Li7 104.1(4) . . ?
Fe3 C34 Li3 108.4(2) . . ?
Fe3 C34 Li4 157.2(3) . . ?
Fe3 C34 Li6 81.3(2) . . ?
Fe3 C34 Li7 131.4(2) . . ?
Li4 C34 Li3 72.5(3) . . ?
Li6 C34 Li3 153.3(3) . . ?
Li6 C34 Li4 89.0(3) . . ?
Li6 C34 Li7 100.3(3) . . ?
Li7 C34 Li3 91.7(3) . . ?
Li7 C34 Li4 70.5(3) . . ?
C33 C34 Fe3 69.8(2) . . ?
C33 C34 Li3 78.7(3) . . ?
C33 C34 Li4 131.1(3) . . ?
C33 C34 Li6 127.6(3) . . ?
C33 C34 Li7 71.8(3) . . ?
C35 C34 Fe3 64.8(2) . . ?
C35 C34 Li3 62.6(3) . . ?
C35 C34 Li4 97.5(3) . . ?
C35 C34 Li6 102.3(3) . . ?
C35 C34 Li7 154.2(3) . . ?
C35 C34 C33 103.2(3) . . ?
Fe3 C35 Li3 124.9(3) . . ?
C34 C35 Fe3 73.7(2) . . ?
C34 C35 Li3 83.2(3) . . ?
C36 C35 Fe3 69.4(2) . . ?
C36 C35 Li3 74.3(3) . . ?
C36 C35 C34 111.6(4) . . ?
Fe3 C36 Li3 121.2(3) . . ?
C35 C36 Fe3 68.3(2) . . ?
C35 C36 Li3 69.7(3) . . ?
C37 C36 Fe3 71.4(2) . . ?
C37 C36 Li3 83.7(3) . . ?
C37 C36 C35 106.9(4) . . ?
Fe3 C37 Li3 108.3(3) . . ?
C33 C37 Fe3 72.0(2) . . ?
C33 C37 Li3 77.4(3) . . ?
C36 C37 Fe3 67.4(2) . . ?
C36 C37 Li3 63.5(3) . . ?
C36 C37 C33 108.2(4) . . ?
Fe3 C38 Li6 74.9(2) . . ?
N6 C38 Fe3 127.1(3) . . ?
N6 C38 Li6 55.7(3) . . ?
N6 C38 C39 130.2(4) . . ?
N6 C38 C42 124.5(4) . . ?
C39 C38 Fe3 67.5(2) . . ?
C39 C38 Li6 128.9(3) . . ?
C42 C38 Fe3 67.5(2) . . ?
C42 C38 Li6 90.1(3) . . ?
C42 C38 C39 105.2(4) . . ?
C38 C39 Fe3 72.5(2) . . ?
C40 C39 Fe3 68.4(3) . . ?
C40 C39 C38 109.8(4) . . ?
C39 C40 Fe3 70.9(3) . . ?
C41 C40 Fe3 70.0(3) . . ?
C41 C40 C39 108.1(4) . . ?
C40 C41 Fe3 69.3(3) . . ?
C40 C41 C42 106.9(4) . . ?
C42 C41 Fe3 70.2(3) . . ?
Fe3 C42 Li9 76.33(19) . . ?
C38 C42 Fe3 72.7(2) . . ?
C38 C42 Li9 122.5(3) . . ?
C38 C42 C41 109.9(4) . . ?
C41 C42 Fe3 68.6(2) . . ?
C41 C42 Li9 101.8(3) . . ?
O1 C49 C50 106.9(5) . . ?
C51 C50 C49 101.9(6) . . ?
C50 C51 C52 104.0(6) . . ?
O1 C52 C51 103.6(5) . . ?
C54 C53 O2 105.8(6) . . ?
C53 C54 C55 104.5(7) . . ?
C56 C55 C54 105.2(6) . . ?
O2 C56 C55 106.4(6) . . ?
O3 C57 C58 105.4(4) . . ?
C59 C58 C57 105.0(5) . . ?
C60 C59 C58 105.3(5) . . ?
O3 C60 C59 103.6(5) . . ?

_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 -0.376 0.000 0.000 525.8 105.9 ?
2 0.180 0.370 0.860 8.2 0.0 ?
3 0.820 0.630 0.140 8.2 0.0 ?

_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_i3024
_database_code_depnum_ccdc_archive 'CCDC 2108489'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel, Germany
Germany
;
_audit_update_record             
;
2021-09-09 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_audit_creation_date             2020-11-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H40 Fe N2 P, B F4, C6 H6'
_chemical_formula_sum            'C39 H46 B F4 Fe N2 P'
_chemical_formula_weight         716.41
_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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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                   22.2413(8)
_cell_length_b                   9.0687(3)
_cell_length_c                   19.5393(7)
_cell_angle_alpha                90
_cell_angle_beta                 113.594(3)
_cell_angle_gamma                90
_cell_volume                     3611.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13509
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      1.18
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.951
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  0.9857
_exptl_absorpt_correction_T_min  0.9473
_exptl_absorpt_correction_type   integration
_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.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0919
_diffrn_reflns_av_unetI/netI     0.1093
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16456
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_min         2.086
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'imaging plate area detector'
_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 0.996
_diffrn_measurement_details      
;
 146 frames, detector distance = 120 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, 0.6 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Genix Mo HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4411
_reflns_number_total             7453
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         7453
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1679
_refine_ls_R_factor_gt           0.0896
_refine_ls_restrained_S_all      1.180
_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)+(0.0469P)²+19.9653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1793
_refine_ls_wR_factor_ref         0.2377
_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.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C23(H23),
 C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32),
  C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_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 0.22880(4) 0.66473(10) 0.56570(5) 0.0251(2) Uani 1 1 d . . . . .
P1 P 0.33666(8) 0.39672(19) 0.66055(10) 0.0275(4) Uani 1 1 d . . . . .
N1 N 0.2616(2) 0.6347(6) 0.7281(3) 0.0256(12) Uani 1 1 d . . . . .
C1 C 0.2025(3) 0.5825(7) 0.7136(3) 0.0241(13) Uani 1 1 d . . . . .
H1 H 0.1956 0.5527 0.7566 0.029 Uiso 1 1 calc R . . . .
N2 N 0.1518(2) 0.5646(5) 0.6508(3) 0.0250(11) Uani 1 1 d . . . . .
C2 C 0.2831(3) 0.6827(7) 0.6716(3) 0.0235(13) Uani 1 1 d . . . . .
C3 C 0.3174(3) 0.5907(7) 0.6387(3) 0.0261(14) Uani 1 1 d . . . . .
C4 C 0.3255(3) 0.6798(7) 0.5827(4) 0.0270(14) Uani 1 1 d . . . . .
H4 H 0.3450 0.6478 0.5500 0.032 Uiso 1 1 calc R . . . .
C5 C 0.3002(3) 0.8224(8) 0.5832(4) 0.0305(15) Uani 1 1 d . . . . .
H5 H 0.3007 0.9027 0.5521 0.037 Uiso 1 1 calc R . . . .
C6 C 0.2740(3) 0.8238(7) 0.6386(3) 0.0263(13) Uani 1 1 d . . . . .
H6 H 0.2538 0.9057 0.6512 0.032 Uiso 1 1 calc R . . . .
C7 C 0.1510(3) 0.5933(7) 0.5779(3) 0.0264(14) Uani 1 1 d . . . . .
C8 C 0.1687(3) 0.4861(7) 0.5350(4) 0.0288(14) Uani 1 1 d . . . . .
H8 H 0.1799 0.3858 0.5478 0.035 Uiso 1 1 calc R . . . .
C9 C 0.1661(3) 0.5590(8) 0.4705(4) 0.0342(16) Uani 1 1 d . . . . .
H9 H 0.1763 0.5158 0.4321 0.041 Uiso 1 1 calc R . . . .
C10 C 0.1458(3) 0.7080(8) 0.4714(4) 0.0323(16) Uani 1 1 d . . . . .
H10 H 0.1407 0.7808 0.4345 0.039 Uiso 1 1 calc R . . . .
C11 C 0.1346(3) 0.7279(8) 0.5373(4) 0.0307(15) Uani 1 1 d . . . . .
H11 H 0.1191 0.8152 0.5516 0.037 Uiso 1 1 calc R . . . .
C12 C 0.3110(3) 0.6237(8) 0.8051(4) 0.0313(15) Uani 1 1 d . . . . .
H12A H 0.3518 0.5841 0.8032 0.038 Uiso 1 1 calc R . . . .
H12B H 0.2954 0.5501 0.8317 0.038 Uiso 1 1 calc R . . . .
C13 C 0.3287(3) 0.7643(8) 0.8522(4) 0.0361(16) Uani 1 1 d . . . . .
C14 C 0.3654(4) 0.8753(9) 0.8238(5) 0.052(2) Uani 1 1 d . . . . .
H14A H 0.4017 0.8254 0.8170 0.078 Uiso 1 1 calc GR . . . .
H14B H 0.3827 0.9551 0.8603 0.078 Uiso 1 1 calc GR . . . .
H14C H 0.3352 0.9163 0.7760 0.078 Uiso 1 1 calc GR . . . .
C15 C 0.3765(4) 0.7136(10) 0.9301(4) 0.049(2) Uani 1 1 d . . . . .
H15A H 0.3537 0.6469 0.9513 0.073 Uiso 1 1 calc GR . . . .
H15B H 0.3926 0.7997 0.9627 0.073 Uiso 1 1 calc GR . . . .
H15C H 0.4136 0.6620 0.9260 0.073 Uiso 1 1 calc GR . . . .
C16 C 0.2691(4) 0.8340(10) 0.8576(5) 0.050(2) Uani 1 1 d . . . . .
H16A H 0.2375 0.8609 0.8075 0.075 Uiso 1 1 calc GR . . . .
H16B H 0.2823 0.9227 0.8888 0.075 Uiso 1 1 calc GR . . . .
H16C H 0.2488 0.7638 0.8800 0.075 Uiso 1 1 calc GR . . . .
C17 C 0.0927(3) 0.4916(7) 0.6542(4) 0.0281(14) Uani 1 1 d . . . . .
H17A H 0.1074 0.4288 0.6994 0.034 Uiso 1 1 calc R . . . .
H17B H 0.0735 0.4256 0.6104 0.034 Uiso 1 1 calc R . . . .
C18 C 0.0383(3) 0.5939(8) 0.6557(4) 0.0318(15) Uani 1 1 d . . . . .
C19 C 0.0015(4) 0.6679(10) 0.5810(4) 0.0465(19) Uani 1 1 d . . . . .
H19A H -0.0162 0.5926 0.5421 0.070 Uiso 1 1 calc GR . . . .
H19B H 0.0316 0.7321 0.5692 0.070 Uiso 1 1 calc GR . . . .
H19C H -0.0345 0.7269 0.5833 0.070 Uiso 1 1 calc GR . . . .
C20 C -0.0079(3) 0.4932(8) 0.6740(4) 0.0391(18) Uani 1 1 d . . . . .
H20A H -0.0211 0.4105 0.6387 0.059 Uiso 1 1 calc GR . . . .
H20B H -0.0470 0.5488 0.6700 0.059 Uiso 1 1 calc GR . . . .
H20C H 0.0144 0.4553 0.7250 0.059 Uiso 1 1 calc GR . . . .
C21 C 0.0664(4) 0.7099(8) 0.7170(4) 0.0392(18) Uani 1 1 d . . . . .
H21A H 0.0931 0.6614 0.7643 0.059 Uiso 1 1 calc GR . . . .
H21B H 0.0303 0.7637 0.7226 0.059 Uiso 1 1 calc GR . . . .
H21C H 0.0937 0.7792 0.7036 0.059 Uiso 1 1 calc GR . . . .
C22 C 0.3624(3) 0.3481(7) 0.5846(4) 0.0277(14) Uani 1 1 d . . . . .
C23 C 0.3170(4) 0.2729(9) 0.5247(4) 0.0425(18) Uani 1 1 d . . . . .
H23 H 0.2754 0.2486 0.5245 0.051 Uiso 1 1 calc R . . . .
C24 C 0.3319(4) 0.2325(10) 0.4646(5) 0.054(2) Uani 1 1 d . . . . .
H24 H 0.3004 0.1825 0.4230 0.065 Uiso 1 1 calc R . . . .
C25 C 0.3921(4) 0.2652(10) 0.4658(5) 0.053(2) Uani 1 1 d . . . . .
H25 H 0.4028 0.2350 0.4255 0.063 Uiso 1 1 calc R . . . .
C26 C 0.4378(4) 0.3415(9) 0.5247(5) 0.047(2) Uani 1 1 d . . . . .
H26 H 0.4794 0.3654 0.5247 0.057 Uiso 1 1 calc R . . . .
C27 C 0.4223(3) 0.3825(8) 0.5839(4) 0.0344(16) Uani 1 1 d . . . . .
H27 H 0.4536 0.4353 0.6246 0.041 Uiso 1 1 calc R . . . .
C28 C 0.4157(3) 0.4101(7) 0.7413(4) 0.0287(14) Uani 1 1 d . . . . .
C29 C 0.4343(3) 0.2880(8) 0.7892(4) 0.0338(16) Uani 1 1 d . . . . .
H29 H 0.4072 0.2029 0.7781 0.041 Uiso 1 1 calc R . . . .
C30 C 0.4913(4) 0.2913(9) 0.8518(4) 0.0425(19) Uani 1 1 d . . . . .
H30 H 0.5038 0.2073 0.8834 0.051 Uiso 1 1 calc R . . . .
C31 C 0.5313(4) 0.4154(9) 0.8703(4) 0.0421(19) Uani 1 1 d . . . . .
H31 H 0.5708 0.4173 0.9141 0.050 Uiso 1 1 calc R . . . .
C32 C 0.5122(4) 0.5358(9) 0.8232(4) 0.0435(19) Uani 1 1 d . . . . .
H32 H 0.5388 0.6217 0.8352 0.052 Uiso 1 1 calc R . . . .
C33 C 0.4554(3) 0.5338(8) 0.7594(4) 0.0338(16) Uani 1 1 d . . . . .
H33 H 0.4433 0.6177 0.7277 0.041 Uiso 1 1 calc R . . . .
F1 F 0.0979(2) 0.4618(6) 0.8722(3) 0.0620(14) Uani 1 1 d . . . . .
B1 B 0.1621(4) 0.4082(8) 0.8995(5) 0.0321(17) Uani 1 1 d . . . . .
F2 F 0.1606(3) 0.2575(5) 0.8948(3) 0.0766(17) Uani 1 1 d . . . . .
F3 F 0.1937(3) 0.4684(7) 0.8600(3) 0.086(2) Uani 1 1 d . . . . .
F4 F 0.1929(3) 0.4432(6) 0.9734(3) 0.0656(14) Uani 1 1 d . . . . .
C34 C 0.1753(5) 0.1455(9) 0.7062(6) 0.058(2) Uani 1 1 d . . . . .
H34 H 0.2174 0.1640 0.7444 0.069 Uiso 1 1 calc R . . . .
C35 C 0.1667(5) 0.1384(9) 0.6324(6) 0.059(3) Uani 1 1 d . . . . .
H35 H 0.2035 0.1497 0.6198 0.071 Uiso 1 1 calc R . . . .
C36 C 0.1058(5) 0.1155(8) 0.5770(5) 0.055(2) Uani 1 1 d . . . . .
H36 H 0.1002 0.1132 0.5262 0.067 Uiso 1 1 calc R . . . .
C37 C 0.0527(5) 0.0957(8) 0.5954(5) 0.049(2) Uani 1 1 d . . . . .
H37 H 0.0105 0.0780 0.5572 0.059 Uiso 1 1 calc R . . . .
C38 C 0.0600(4) 0.1013(8) 0.6686(5) 0.046(2) Uani 1 1 d . . . . .
H38 H 0.0231 0.0888 0.6808 0.056 Uiso 1 1 calc R . . . .
C39 C 0.1208(5) 0.1249(8) 0.7237(5) 0.052(2) Uani 1 1 d . . . . .
H39 H 0.1260 0.1274 0.7744 0.062 Uiso 1 1 calc R . . . .


_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 C2 1.941(6) . ?
Fe1 C3 2.029(6) . ?
Fe1 C4 2.044(6) . ?
Fe1 C5 2.061(6) . ?
Fe1 C6 1.993(7) . ?
Fe1 C7 1.949(6) . ?
Fe1 C8 2.032(6) . ?
Fe1 C9 2.061(7) . ?
Fe1 C10 2.057(6) . ?
Fe1 C11 2.023(6) . ?
P1 C3 1.821(7) . ?
P1 C22 1.845(6) . ?
P1 C28 1.837(7) . ?
N1 C1 1.318(8) . ?
N1 C2 1.435(7) . ?
N1 C12 1.470(8) . ?
C1 H1 0.9500 . ?
C1 N2 1.303(8) . ?
N2 C7 1.441(8) . ?
N2 C17 1.496(7) . ?
C2 C3 1.443(8) . ?
C2 C6 1.411(9) . ?
C3 C4 1.428(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.411(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.421(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.437(9) . ?
C7 C11 1.422(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.404(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.427(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.416(10) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.529(10) . ?
C13 C14 1.533(10) . ?
C13 C15 1.537(10) . ?
C13 C16 1.510(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
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 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.534(9) . ?
C18 C19 1.515(10) . ?
C18 C20 1.521(9) . ?
C18 C21 1.528(9) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
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 C23 1.381(10) . ?
C22 C27 1.375(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.362(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.401(9) . ?
C28 C33 1.382(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.365(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.380(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.375(10) . ?
C33 H33 0.9500 . ?
F1 B1 1.396(9) . ?
B1 F2 1.370(9) . ?
B1 F3 1.350(9) . ?
B1 F4 1.366(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.377(13) . ?
C34 C39 1.398(12) . ?
C35 H35 0.9500 . ?
C35 C36 1.369(13) . ?
C36 H36 0.9500 . ?
C36 C37 1.378(12) . ?
C37 H37 0.9500 . ?
C37 C38 1.373(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.366(12) . ?
C39 H39 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
C2 Fe1 C3 42.5(2) . . ?
C2 Fe1 C4 69.9(2) . . ?
C2 Fe1 C5 69.9(3) . . ?
C2 Fe1 C6 42.0(3) . . ?
C2 Fe1 C7 95.8(2) . . ?
C2 Fe1 C8 115.9(3) . . ?
C2 Fe1 C9 155.4(3) . . ?
C2 Fe1 C10 153.0(3) . . ?
C2 Fe1 C11 113.8(3) . . ?
C3 Fe1 C4 41.0(2) . . ?
C3 Fe1 C5 69.3(3) . . ?
C3 Fe1 C8 106.4(3) . . ?
C3 Fe1 C9 126.6(3) . . ?
C3 Fe1 C10 164.4(3) . . ?
C4 Fe1 C5 40.2(3) . . ?
C4 Fe1 C9 117.8(3) . . ?
C4 Fe1 C10 129.9(3) . . ?
C6 Fe1 C3 70.6(3) . . ?
C6 Fe1 C4 68.8(3) . . ?
C6 Fe1 C5 41.0(2) . . ?
C6 Fe1 C8 150.6(3) . . ?
C6 Fe1 C9 161.3(3) . . ?
C6 Fe1 C10 121.1(3) . . ?
C6 Fe1 C11 99.3(3) . . ?
C7 Fe1 C3 117.6(3) . . ?
C7 Fe1 C4 158.3(3) . . ?
C7 Fe1 C5 150.8(3) . . ?
C7 Fe1 C6 111.8(3) . . ?
C7 Fe1 C8 42.3(3) . . ?
C7 Fe1 C9 69.1(3) . . ?
C7 Fe1 C10 69.6(3) . . ?
C7 Fe1 C11 41.9(3) . . ?
C8 Fe1 C4 128.8(3) . . ?
C8 Fe1 C5 166.9(3) . . ?
C8 Fe1 C9 40.1(3) . . ?
C8 Fe1 C10 68.9(3) . . ?
C9 Fe1 C5 132.1(3) . . ?
C10 Fe1 C5 111.8(3) . . ?
C10 Fe1 C9 40.6(3) . . ?
C11 Fe1 C3 153.4(3) . . ?
C11 Fe1 C4 158.7(3) . . ?
C11 Fe1 C5 119.6(3) . . ?
C11 Fe1 C8 70.0(3) . . ?
C11 Fe1 C9 68.4(3) . . ?
C11 Fe1 C10 40.6(3) . . ?
C3 P1 C22 99.3(3) . . ?
C3 P1 C28 101.1(3) . . ?
C28 P1 C22 102.0(3) . . ?
C1 N1 C2 123.8(5) . . ?
C1 N1 C12 117.9(5) . . ?
C2 N1 C12 117.8(5) . . ?
N1 C1 H1 114.4 . . ?
N2 C1 N1 131.3(6) . . ?
N2 C1 H1 114.4 . . ?
C1 N2 C7 124.9(5) . . ?
C1 N2 C17 117.2(5) . . ?
C7 N2 C17 117.4(5) . . ?
N1 C2 Fe1 122.5(4) . . ?
N1 C2 C3 124.4(6) . . ?
C3 C2 Fe1 72.0(3) . . ?
C6 C2 Fe1 71.0(4) . . ?
C6 C2 N1 126.6(5) . . ?
C6 C2 C3 109.0(5) . . ?
P1 C3 Fe1 123.8(3) . . ?
C2 C3 Fe1 65.5(3) . . ?
C2 C3 P1 124.8(5) . . ?
C4 C3 Fe1 70.1(3) . . ?
C4 C3 P1 129.5(5) . . ?
C4 C3 C2 105.4(5) . . ?
Fe1 C4 H4 127.1 . . ?
C3 C4 Fe1 68.9(3) . . ?
C3 C4 H4 125.0 . . ?
C5 C4 Fe1 70.6(3) . . ?
C5 C4 C3 109.9(5) . . ?
C5 C4 H4 125.0 . . ?
Fe1 C5 H5 129.1 . . ?
C4 C5 Fe1 69.2(4) . . ?
C4 C5 H5 126.3 . . ?
C4 C5 C6 107.4(6) . . ?
C6 C5 Fe1 66.9(3) . . ?
C6 C5 H5 126.3 . . ?
Fe1 C6 H6 126.5 . . ?
C2 C6 Fe1 67.0(4) . . ?
C2 C6 C5 108.2(6) . . ?
C2 C6 H6 125.9 . . ?
C5 C6 Fe1 72.1(4) . . ?
C5 C6 H6 125.9 . . ?
N2 C7 Fe1 121.4(4) . . ?
C8 C7 Fe1 71.9(4) . . ?
C8 C7 N2 123.8(6) . . ?
C11 C7 Fe1 71.8(4) . . ?
C11 C7 N2 127.3(6) . . ?
C11 C7 C8 108.9(6) . . ?
Fe1 C8 H8 127.8 . . ?
C7 C8 Fe1 65.8(4) . . ?
C7 C8 H8 126.8 . . ?
C9 C8 Fe1 71.1(4) . . ?
C9 C8 C7 106.4(6) . . ?
C9 C8 H8 126.8 . . ?
Fe1 C9 H9 128.0 . . ?
C8 C9 Fe1 68.8(4) . . ?
C8 C9 H9 125.2 . . ?
C8 C9 C10 109.5(6) . . ?
C10 C9 Fe1 69.6(4) . . ?
C10 C9 H9 125.2 . . ?
Fe1 C10 H10 127.1 . . ?
C9 C10 Fe1 69.9(4) . . ?
C9 C10 H10 126.2 . . ?
C11 C10 Fe1 68.4(4) . . ?
C11 C10 C9 107.7(6) . . ?
C11 C10 H10 126.2 . . ?
Fe1 C11 H11 127.9 . . ?
C7 C11 Fe1 66.3(4) . . ?
C7 C11 H11 126.3 . . ?
C10 C11 Fe1 71.0(4) . . ?
C10 C11 C7 107.4(6) . . ?
C10 C11 H11 126.3 . . ?
N1 C12 H12A 107.9 . . ?
N1 C12 H12B 107.9 . . ?
N1 C12 C13 117.8(6) . . ?
H12A C12 H12B 107.2 . . ?
C13 C12 H12A 107.9 . . ?
C13 C12 H12B 107.9 . . ?
C12 C13 C14 112.1(6) . . ?
C12 C13 C15 104.8(6) . . ?
C14 C13 C15 107.3(6) . . ?
C16 C13 C12 111.7(6) . . ?
C16 C13 C14 111.1(7) . . ?
C16 C13 C15 109.5(6) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 H17A 108.2 . . ?
N2 C17 H17B 108.2 . . ?
N2 C17 C18 116.5(5) . . ?
H17A C17 H17B 107.3 . . ?
C18 C17 H17A 108.2 . . ?
C18 C17 H17B 108.2 . . ?
C19 C18 C17 112.0(6) . . ?
C19 C18 C20 109.7(6) . . ?
C19 C18 C21 110.1(6) . . ?
C20 C18 C17 104.7(6) . . ?
C20 C18 C21 109.4(6) . . ?
C21 C18 C17 110.7(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 P1 116.3(5) . . ?
C27 C22 P1 124.6(5) . . ?
C27 C22 C23 119.1(6) . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(7) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.5(8) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 121.1(7) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 120.5 . . ?
C25 C26 C27 119.0(7) . . ?
C27 C26 H26 120.5 . . ?
C22 C27 C26 121.0(7) . . ?
C22 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C29 C28 P1 116.5(5) . . ?
C33 C28 P1 124.5(5) . . ?
C33 C28 C29 118.9(6) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.1(7) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.4 . . ?
C29 C30 C31 121.3(7) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 H31 120.9 . . ?
C32 C31 C30 118.2(7) . . ?
C32 C31 H31 120.9 . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.4(8) . . ?
C33 C32 H32 119.3 . . ?
C28 C33 H33 119.9 . . ?
C32 C33 C28 120.2(7) . . ?
C32 C33 H33 119.9 . . ?
F2 B1 F1 109.2(7) . . ?
F3 B1 F1 109.1(6) . . ?
F3 B1 F2 111.7(7) . . ?
F3 B1 F4 110.8(7) . . ?
F4 B1 F1 109.1(6) . . ?
F4 B1 F2 106.9(6) . . ?
C35 C34 H34 120.7 . . ?
C35 C34 C39 118.6(9) . . ?
C39 C34 H34 120.7 . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 121.0(9) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 120.2 . . ?
C35 C36 C37 119.6(9) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.6(9) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.6(8) . . ?
C39 C38 H38 120.2 . . ?
C34 C39 H39 119.7 . . ?
C38 C39 C34 120.7(8) . . ?
C38 C39 H39 119.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
