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

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

data_Fe(iPrImMe)2(Mes)2
_database_code_depnum_ccdc_archive 'CCDC 2204746'
loop_
_audit_author_name
_audit_author_address
'Yusuke Sunada'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2022-09-01 deposited with the CCDC.	2022-12-30 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C40 H62 Fe N4'
_chemical_formula_moiety         'C40 H62 Fe N4'
_chemical_formula_weight         654.80
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
#------------------------------------------------------------------------------
_cell_length_a                   20.0556(10)
_cell_length_b                   13.4841(5)
_cell_length_c                   16.4559(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.412(5)
_cell_angle_gamma                90.0000
_cell_volume                     4246.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11162
_cell_measurement_theta_min      1.83
_cell_measurement_theta_max      31.25
_cell_measurement_temperature    133
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.024
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1424.00
_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_T_max  0.989

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      133
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.626
_diffrn_reflns_number            19705
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_theta_max         31.180
_diffrn_reflns_theta_min         1.848
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6256
_reflns_number_gt                4607
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1327
_refine_ls_wR_factor_gt          0.1210
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6256
_refine_ls_number_parameters     213
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0681P)²+2.1911P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.500000 0.74838(2) 0.250000 0.01639(10) Uani 1 2 d S T P . .
N1 N 0.35038(7) 0.81364(10) 0.15767(9) 0.0204(3) Uani 1 1 d . . . . .
N2 N 0.34973(7) 0.68233(11) 0.23013(9) 0.0233(3) Uani 1 1 d . . . . .
C1 C 0.50051(8) 0.74776(12) 0.37524(10) 0.0202(3) Uani 1 1 d . . . . .
C2 C 0.52836(8) 0.66870(13) 0.43121(11) 0.0228(3) Uani 1 1 d . . . . .
C3 C 0.52786(9) 0.66855(15) 0.51590(11) 0.0296(4) Uani 1 1 d . . . . .
H3 H 0.546534 0.613139 0.550983 0.036 Uiso 1 1 calc R U . . .
C4 C 0.50098(10) 0.74673(15) 0.54968(11) 0.0335(4) Uani 1 1 d . . . . .
C5 C 0.47391(9) 0.82565(15) 0.49690(12) 0.0318(4) Uani 1 1 d . . . . .
H5 H 0.455752 0.880939 0.519162 0.038 Uiso 1 1 calc R U . . .
C6 C 0.47249(9) 0.82646(13) 0.41146(11) 0.0241(3) Uani 1 1 d . . . . .
C7 C 0.56053(9) 0.57981(13) 0.40190(12) 0.0291(4) Uani 1 1 d . . . . .
H7A H 0.553089 0.520783 0.432845 0.035 Uiso 1 1 calc R U . . .
H7B H 0.610774 0.590850 0.413125 0.035 Uiso 1 1 calc R U . . .
H7C H 0.538636 0.569988 0.340687 0.035 Uiso 1 1 calc R U . . .
C8 C 0.50101(14) 0.7464(2) 0.64124(14) 0.0523(6) Uani 1 1 d . . . . .
H8A H 0.452952 0.752860 0.643602 0.063 Uiso 1 1 calc R U . . .
H8B H 0.529022 0.802162 0.671430 0.063 Uiso 1 1 calc R U . . .
H8C H 0.521072 0.684017 0.668258 0.063 Uiso 1 1 calc R U . . .
C9 C 0.43925(10) 0.91496(14) 0.35905(12) 0.0314(4) Uani 1 1 d . . . . .
H9A H 0.447682 0.974271 0.395114 0.038 Uiso 1 1 calc R U . . .
H9B H 0.388822 0.903926 0.335571 0.038 Uiso 1 1 calc R U . . .
H9C H 0.459615 0.924254 0.312372 0.038 Uiso 1 1 calc R U . . .
C10 C 0.39423(8) 0.74846(11) 0.21087(10) 0.0187(3) Uani 1 1 d . . . . .
C11 C 0.28053(9) 0.78858(14) 0.14392(11) 0.0258(4) Uani 1 1 d . . . . .
C12 C 0.28016(9) 0.70633(15) 0.18934(12) 0.0292(4) Uani 1 1 d . . . . .
C13 C 0.37639(9) 0.90023(12) 0.12146(11) 0.0241(3) Uani 1 1 d . . . . .
H13 H 0.428477 0.898889 0.145189 0.029 Uiso 1 1 calc R U . . .
C14 C 0.35987(10) 0.89210(15) 0.02553(12) 0.0325(4) Uani 1 1 d . . . . .
H14A H 0.309367 0.898734 -0.001101 0.039 Uiso 1 1 calc R U . . .
H14B H 0.375398 0.827412 0.010912 0.039 Uiso 1 1 calc R U . . .
H14C H 0.384183 0.944888 0.004795 0.039 Uiso 1 1 calc R U . . .
C15 C 0.35278(11) 0.99871(13) 0.14840(14) 0.0366(5) Uani 1 1 d . . . . .
H15A H 0.357296 0.996743 0.209342 0.044 Uiso 1 1 calc R U . . .
H15B H 0.303859 1.010679 0.115924 0.044 Uiso 1 1 calc R U . . .
H15C H 0.381957 1.052217 0.137287 0.044 Uiso 1 1 calc R U . . .
C16 C 0.21951(9) 0.84290(16) 0.08683(14) 0.0370(5) Uani 1 1 d . . . . .
H16A H 0.176132 0.815266 0.093125 0.044 Uiso 1 1 calc R U . . .
H16B H 0.219565 0.835791 0.027579 0.044 Uiso 1 1 calc R U . . .
H16C H 0.222779 0.913306 0.102299 0.044 Uiso 1 1 calc R U . . .
C17 C 0.37507(9) 0.59838(13) 0.28828(11) 0.0271(4) Uani 1 1 d . . . . .
H17 H 0.427180 0.598825 0.302721 0.033 Uiso 1 1 calc R U . . .
C18 C 0.35073(12) 0.49771(15) 0.24723(14) 0.0400(5) Uani 1 1 d . . . . .
H18A H 0.357051 0.495442 0.190473 0.048 Uiso 1 1 calc R U . . .
H18B H 0.301209 0.488303 0.242262 0.048 Uiso 1 1 calc R U . . .
H18C H 0.378321 0.444894 0.282671 0.048 Uiso 1 1 calc R U . . .
C19 C 0.35835(10) 0.61102(15) 0.37151(12) 0.0334(4) Uani 1 1 d . . . . .
H19A H 0.307686 0.606953 0.361038 0.040 Uiso 1 1 calc R U . . .
H19B H 0.375191 0.675814 0.396204 0.040 Uiso 1 1 calc R U . . .
H19C H 0.381352 0.558474 0.411158 0.040 Uiso 1 1 calc R U . . .
C20 C 0.21833(10) 0.64942(19) 0.19711(14) 0.0464(6) Uani 1 1 d . . . . .
H20A H 0.216973 0.584261 0.170286 0.056 Uiso 1 1 calc R U . . .
H20B H 0.175431 0.685927 0.168692 0.056 Uiso 1 1 calc R U . . .
H20C H 0.222073 0.640792 0.257449 0.056 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C10 2.0240(15) . ?
Fe1 C10 2.0241(15) 2_655 ?
Fe1 C1 2.0578(16) 2_655 ?
Fe1 C1 2.0579(16) . ?
N1 C10 1.3607(19) . ?
N1 C11 1.392(2) . ?
N1 C13 1.475(2) . ?
N2 C10 1.364(2) . ?
N2 C12 1.393(2) . ?
N2 C17 1.471(2) . ?
C1 C2 1.410(2) . ?
C1 C6 1.413(2) . ?
C2 C3 1.397(2) . ?
C2 C7 1.507(2) . ?
C3 C4 1.375(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(3) . ?
C4 C8 1.507(3) . ?
C5 C6 1.398(2) . ?
C5 H5 0.9500 . ?
C6 C9 1.506(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C12 1.339(3) . ?
C11 C16 1.493(2) . ?
C12 C20 1.496(3) . ?
C13 C14 1.517(3) . ?
C13 C15 1.520(2) . ?
C13 H13 1.0000 . ?
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 C19 1.514(3) . ?
C17 C18 1.530(3) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
C10 Fe1 C10 179.94(9) . 2_655 ?
C10 Fe1 C1 89.47(6) . 2_655 ?
C10 Fe1 C1 90.53(6) 2_655 2_655 ?
C10 Fe1 C1 90.53(6) . . ?
C10 Fe1 C1 89.47(6) 2_655 . ?
C1 Fe1 C1 179.53(9) 2_655 . ?
C10 N1 C11 111.90(14) . . ?
C10 N1 C13 122.17(13) . . ?
C11 N1 C13 125.92(14) . . ?
C10 N2 C12 111.51(14) . . ?
C10 N2 C17 122.09(13) . . ?
C12 N2 C17 126.39(14) . . ?
C2 C1 C6 114.95(15) . . ?
C2 C1 Fe1 122.65(12) . . ?
C6 C1 Fe1 122.40(12) . . ?
C3 C2 C1 122.22(16) . . ?
C3 C2 C7 116.72(16) . . ?
C1 C2 C7 121.06(15) . . ?
C4 C3 C2 121.54(17) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 117.74(17) . . ?
C3 C4 C8 121.29(19) . . ?
C5 C4 C8 120.97(19) . . ?
C4 C5 C6 121.70(17) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 121.83(17) . . ?
C5 C6 C9 117.03(16) . . ?
C1 C6 C9 121.14(15) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 N2 103.28(13) . . ?
N1 C10 Fe1 128.25(11) . . ?
N2 C10 Fe1 128.46(12) . . ?
C12 C11 N1 106.48(15) . . ?
C12 C11 C16 128.13(16) . . ?
N1 C11 C16 125.36(17) . . ?
C11 C12 N2 106.82(15) . . ?
C11 C12 C20 128.02(17) . . ?
N2 C12 C20 125.16(18) . . ?
N1 C13 C14 111.69(14) . . ?
N1 C13 C15 113.27(15) . . ?
C14 C13 C15 112.13(15) . . ?
N1 C13 H13 106.4 . . ?
C14 C13 H13 106.4 . . ?
C15 C13 H13 106.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C19 112.01(15) . . ?
N2 C17 C18 113.15(15) . . ?
C19 C17 C18 111.81(15) . . ?
N2 C17 H17 106.4 . . ?
C19 C17 H17 106.4 . . ?
C18 C17 H17 106.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C20 H20A 109.5 . . ?
C12 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C12 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.2(2) . . . . ?
Fe1 C1 C2 C3 -179.38(13) . . . . ?
C6 C1 C2 C7 -179.58(15) . . . . ?
Fe1 C1 C2 C7 0.8(2) . . . . ?
C1 C2 C3 C4 -1.0(3) . . . . ?
C7 C2 C3 C4 178.78(16) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C2 C3 C4 C8 -179.61(19) . . . . ?
C3 C4 C5 C6 1.0(3) . . . . ?
C8 C4 C5 C6 -178.99(19) . . . . ?
C4 C5 C6 C1 -1.8(3) . . . . ?
C4 C5 C6 C9 177.79(17) . . . . ?
C2 C1 C6 C5 1.2(2) . . . . ?
Fe1 C1 C6 C5 -179.22(13) . . . . ?
C2 C1 C6 C9 -178.46(16) . . . . ?
Fe1 C1 C6 C9 1.2(2) . . . . ?
C11 N1 C10 N2 -0.24(18) . . . . ?
C13 N1 C10 N2 178.99(14) . . . . ?
C11 N1 C10 Fe1 178.70(12) . . . . ?
C13 N1 C10 Fe1 -2.1(2) . . . . ?
C12 N2 C10 N1 0.23(18) . . . . ?
C17 N2 C10 N1 -178.89(14) . . . . ?
C12 N2 C10 Fe1 -178.71(12) . . . . ?
C17 N2 C10 Fe1 2.2(2) . . . . ?
C10 N1 C11 C12 0.2(2) . . . . ?
C13 N1 C11 C12 -179.03(16) . . . . ?
C10 N1 C11 C16 -178.01(17) . . . . ?
C13 N1 C11 C16 2.8(3) . . . . ?
N1 C11 C12 N2 0.0(2) . . . . ?
C16 C11 C12 N2 178.09(18) . . . . ?
N1 C11 C12 C20 179.5(2) . . . . ?
C16 C11 C12 C20 -2.4(4) . . . . ?
C10 N2 C12 C11 -0.1(2) . . . . ?
C17 N2 C12 C11 178.93(17) . . . . ?
C10 N2 C12 C20 -179.70(19) . . . . ?
C17 N2 C12 C20 -0.6(3) . . . . ?
C10 N1 C13 C14 114.31(17) . . . . ?
C11 N1 C13 C14 -66.6(2) . . . . ?
C10 N1 C13 C15 -117.93(17) . . . . ?
C11 N1 C13 C15 61.2(2) . . . . ?
C10 N2 C17 C19 110.49(18) . . . . ?
C12 N2 C17 C19 -68.5(2) . . . . ?
C10 N2 C17 C18 -122.02(18) . . . . ?
C12 N2 C17 C18 59.0(2) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.







#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_FeGeN2C23H30
_database_code_depnum_ccdc_archive 'CCDC 2204747'
loop_
_audit_author_name
_audit_author_address
'Yusuke Sunada'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2022-09-01 deposited with the CCDC.	2022-12-30 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C46 H62 Fe Ge2 N4'
_chemical_formula_moiety         'C46 H62 Fe Ge2 N4'
_chemical_formula_weight         872.05
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   12.836(4)
_cell_length_b                   12.928(4)
_cell_length_c                   13.403(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.798(4)
_cell_angle_gamma                90.0000
_cell_volume                     2150.4(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3959
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      27.47
_cell_measurement_temperature    203
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912.00
_exptl_absorpt_coefficient_mu    1.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_T_max  0.916

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      203
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            17535
_diffrn_reflns_av_unetI/netI     0.0990
_diffrn_reflns_av_R_equivalents  0.1537
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         3.144
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             4814
_reflns_number_gt                3467
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_ref         0.1470
_refine_ls_wR_factor_gt          0.1330
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         4814
_refine_ls_number_parameters     251
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0394P)²+0.8991P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.00
_refine_diff_density_min         -0.82
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ge Ge 0.1547 1.8001
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.49474(3) 0.50917(3) 0.68114(3) 0.03012(15) Uani 1 1 d . . . . .
Fe1 Fe 0.500000 0.500000 0.500000 0.02410(18) Uani 1 2 d S . P . .
N1 N 0.2726(2) 0.5896(2) 0.4459(2) 0.0264(7) Uani 1 1 d . . . . .
N2 N 0.3923(2) 0.7097(2) 0.4813(2) 0.0264(6) Uani 1 1 d . . . . .
C1 C 0.5728(3) 0.4202(3) 0.7991(3) 0.0362(9) Uani 1 1 d . . . . .
C2 C 0.6509(3) 0.3502(3) 0.7918(3) 0.0365(9) Uani 1 1 d . . . . .
H2 H 0.665990 0.339407 0.727569 0.044 Uiso 1 1 calc R U . . .
C3 C 0.7085(4) 0.2944(4) 0.8778(4) 0.0486(11) Uani 1 1 d . . . . .
H3 H 0.761880 0.247024 0.871212 0.058 Uiso 1 1 calc R U . . .
C4 C 0.6864(4) 0.3093(4) 0.9721(4) 0.0578(14) Uani 1 1 d . . . . .
H4 H 0.725209 0.272604 1.030270 0.069 Uiso 1 1 calc R U . . .
C5 C 0.6086(5) 0.3770(5) 0.9807(4) 0.0624(15) Uani 1 1 d . . . . .
H5 H 0.593256 0.386763 1.044953 0.075 Uiso 1 1 calc R U . . .
C6 C 0.5511(4) 0.4323(4) 0.8947(3) 0.0539(13) Uani 1 1 d . . . . .
H6 H 0.496889 0.478546 0.901659 0.065 Uiso 1 1 calc R U . . .
C7 C 0.3505(3) 0.5168(3) 0.7097(3) 0.0334(9) Uani 1 1 d . . . . .
C8 C 0.3017(4) 0.4290(4) 0.7345(3) 0.0480(11) Uani 1 1 d . . . . .
H8 H 0.338277 0.365554 0.738776 0.058 Uiso 1 1 calc R U . . .
C9 C 0.2001(4) 0.4310(5) 0.7534(4) 0.0572(13) Uani 1 1 d . . . . .
H9 H 0.168405 0.369571 0.768957 0.069 Uiso 1 1 calc R U . . .
C10 C 0.1465(4) 0.5230(5) 0.7491(4) 0.0549(14) Uani 1 1 d . . . . .
H10 H 0.078574 0.525640 0.763377 0.066 Uiso 1 1 calc R U . . .
C11 C 0.1926(4) 0.6107(4) 0.7239(4) 0.0543(13) Uani 1 1 d . . . . .
H11 H 0.155359 0.673786 0.719711 0.065 Uiso 1 1 calc R U . . .
C12 C 0.2945(3) 0.6084(4) 0.7043(3) 0.0427(10) Uani 1 1 d . . . . .
H12 H 0.324981 0.669945 0.687229 0.051 Uiso 1 1 calc R U . . .
C13 C 0.3823(3) 0.6051(3) 0.4745(3) 0.0259(8) Uani 1 1 d . . . . .
C14 C 0.2173(3) 0.6828(3) 0.4337(3) 0.0315(9) Uani 1 1 d . . . . .
C15 C 0.2909(3) 0.7590(3) 0.4549(3) 0.0316(8) Uani 1 1 d . . . . .
C16 C 0.2265(3) 0.4852(3) 0.4221(3) 0.0303(8) Uani 1 1 d . . . . .
H16 H 0.284681 0.435036 0.450954 0.036 Uiso 1 1 calc R U . . .
C17 C 0.1345(3) 0.4629(4) 0.4725(3) 0.0433(10) Uani 1 1 d . . . . .
H17A H 0.154579 0.486310 0.543628 0.052 Uiso 1 1 calc R U . . .
H17B H 0.120452 0.389082 0.470679 0.052 Uiso 1 1 calc R U . . .
H17C H 0.070104 0.499087 0.435231 0.052 Uiso 1 1 calc R U . . .
C18 C 0.1924(4) 0.4678(4) 0.3059(3) 0.0434(10) Uani 1 1 d . . . . .
H18A H 0.255353 0.469716 0.278466 0.052 Uiso 1 1 calc R U . . .
H18B H 0.142390 0.521601 0.273688 0.052 Uiso 1 1 calc R U . . .
H18C H 0.157613 0.400827 0.291458 0.052 Uiso 1 1 calc R U . . .
C19 C 0.0965(3) 0.6948(4) 0.4051(3) 0.0436(11) Uani 1 1 d . . . . .
H19A H 0.077958 0.766898 0.390026 0.052 Uiso 1 1 calc R U . . .
H19B H 0.068419 0.672262 0.462234 0.052 Uiso 1 1 calc R U . . .
H19C H 0.065266 0.653082 0.344774 0.052 Uiso 1 1 calc R U . . .
C20 C 0.2717(4) 0.8727(3) 0.4545(3) 0.0424(10) Uani 1 1 d . . . . .
H20A H 0.322563 0.907757 0.423697 0.051 Uiso 1 1 calc R U . . .
H20B H 0.281114 0.896746 0.524831 0.051 Uiso 1 1 calc R U . . .
H20C H 0.198797 0.887617 0.414806 0.051 Uiso 1 1 calc R U . . .
C21 C 0.4987(3) 0.7603(3) 0.5072(3) 0.0337(9) Uani 1 1 d . . . . .
H21 H 0.553132 0.704888 0.528252 0.040 Uiso 1 1 calc R U . . .
C22 C 0.5117(4) 0.8331(4) 0.5996(3) 0.0466(11) Uani 1 1 d . . . . .
H22A H 0.491775 0.797083 0.655479 0.056 Uiso 1 1 calc R U . . .
H22B H 0.465478 0.892912 0.579548 0.056 Uiso 1 1 calc R U . . .
H22C H 0.586159 0.855475 0.622374 0.056 Uiso 1 1 calc R U . . .
C23 C 0.5209(4) 0.8128(4) 0.4134(3) 0.0486(12) Uani 1 1 d . . . . .
H23A H 0.516381 0.762240 0.358955 0.058 Uiso 1 1 calc R U . . .
H23B H 0.592455 0.842918 0.431873 0.058 Uiso 1 1 calc R U . . .
H23C H 0.467952 0.866816 0.389317 0.058 Uiso 1 1 calc R U . . .
H1 H 0.546(3) 0.631(3) 0.727(3) 0.052(12) Uiso 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 C7 1.986(4) . ?
Ge1 C1 2.004(4) . ?
Ge1 Fe1 2.4488(8) . ?
Ge1 H1 1.76(4) . ?
Fe1 C13 1.995(4) 3_666 ?
Fe1 C13 1.995(4) . ?
N1 C13 1.376(4) . ?
N1 C14 1.387(5) . ?
N1 C16 1.475(5) . ?
N2 C13 1.360(4) . ?
N2 C15 1.411(5) . ?
N2 C21 1.473(5) . ?
C1 C2 1.373(6) . ?
C1 C6 1.388(6) . ?
C2 C3 1.400(5) . ?
C2 H2 0.9400 . ?
C3 C4 1.377(7) . ?
C3 H3 0.9400 . ?
C4 C5 1.354(7) . ?
C4 H4 0.9400 . ?
C5 C6 1.397(6) . ?
C5 H5 0.9400 . ?
C6 H6 0.9400 . ?
C7 C8 1.378(6) . ?
C7 C12 1.378(6) . ?
C8 C9 1.391(6) . ?
C8 H8 0.9400 . ?
C9 C10 1.367(7) . ?
C9 H9 0.9400 . ?
C10 C11 1.360(7) . ?
C10 H10 0.9400 . ?
C11 C12 1.399(6) . ?
C11 H11 0.9400 . ?
C12 H12 0.9400 . ?
C14 C15 1.344(5) . ?
C14 C19 1.508(5) . ?
C15 C20 1.491(5) . ?
C16 C18 1.523(5) . ?
C16 C17 1.531(5) . ?
C16 H16 0.9900 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 C23 1.519(5) . ?
C21 C22 1.531(5) . ?
C21 H21 0.9900 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?

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
C7 Ge1 C1 100.33(16) . . ?
C7 Ge1 Fe1 117.17(11) . . ?
C1 Ge1 Fe1 128.28(12) . . ?
C7 Ge1 H1 99.9(13) . . ?
C1 Ge1 H1 100.1(13) . . ?
Fe1 Ge1 H1 106.5(12) . . ?
C13 Fe1 C13 180.0 3_666 . ?
C13 Fe1 Ge1 85.74(9) 3_666 3_666 ?
C13 Fe1 Ge1 94.26(9) . 3_666 ?
C13 Fe1 Ge1 94.26(9) 3_666 . ?
C13 Fe1 Ge1 85.74(9) . . ?
Ge1 Fe1 Ge1 180.0 3_666 . ?
C13 N1 C14 111.2(3) . . ?
C13 N1 C16 121.3(3) . . ?
C14 N1 C16 127.2(3) . . ?
C13 N2 C15 111.5(3) . . ?
C13 N2 C21 121.5(3) . . ?
C15 N2 C21 126.8(3) . . ?
C2 C1 C6 117.5(4) . . ?
C2 C1 Ge1 123.3(3) . . ?
C6 C1 Ge1 119.1(3) . . ?
C1 C2 C3 121.5(4) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C5 C4 C3 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.4(5) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 121.1(5) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C12 117.2(4) . . ?
C8 C7 Ge1 120.6(3) . . ?
C12 C7 Ge1 122.2(3) . . ?
C7 C8 C9 122.3(5) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C10 C9 C8 119.6(5) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 119.3(4) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 121.1(5) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C11 120.6(4) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
N2 C13 N1 103.6(3) . . ?
N2 C13 Fe1 127.7(3) . . ?
N1 C13 Fe1 128.6(3) . . ?
C15 C14 N1 107.5(3) . . ?
C15 C14 C19 126.9(4) . . ?
N1 C14 C19 125.6(4) . . ?
C14 C15 N2 106.0(3) . . ?
C14 C15 C20 128.0(4) . . ?
N2 C15 C20 126.0(4) . . ?
N1 C16 C18 110.6(3) . . ?
N1 C16 C17 112.9(3) . . ?
C18 C16 C17 111.8(3) . . ?
N1 C16 H16 107.1 . . ?
C18 C16 H16 107.1 . . ?
C17 C16 H16 107.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C23 111.2(3) . . ?
N2 C21 C22 111.5(3) . . ?
C23 C21 C22 113.0(4) . . ?
N2 C21 H21 106.9 . . ?
C23 C21 H21 106.9 . . ?
C22 C21 H21 106.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.4(6) . . . . ?
Ge1 C1 C2 C3 175.7(3) . . . . ?
C1 C2 C3 C4 0.3(7) . . . . ?
C2 C3 C4 C5 0.6(7) . . . . ?
C3 C4 C5 C6 -0.5(8) . . . . ?
C2 C1 C6 C5 1.5(7) . . . . ?
Ge1 C1 C6 C5 -175.7(4) . . . . ?
C4 C5 C6 C1 -0.6(8) . . . . ?
C12 C7 C8 C9 0.1(7) . . . . ?
Ge1 C7 C8 C9 -178.9(4) . . . . ?
C7 C8 C9 C10 -1.1(7) . . . . ?
C8 C9 C10 C11 1.6(8) . . . . ?
C9 C10 C11 C12 -1.2(8) . . . . ?
C8 C7 C12 C11 0.4(7) . . . . ?
Ge1 C7 C12 C11 179.4(3) . . . . ?
C10 C11 C12 C7 0.2(7) . . . . ?
C15 N2 C13 N1 -1.6(4) . . . . ?
C21 N2 C13 N1 -178.0(3) . . . . ?
C15 N2 C13 Fe1 178.4(2) . . . . ?
C21 N2 C13 Fe1 2.0(5) . . . . ?
C14 N1 C13 N2 1.1(4) . . . . ?
C16 N1 C13 N2 175.3(3) . . . . ?
C14 N1 C13 Fe1 -178.8(2) . . . . ?
C16 N1 C13 Fe1 -4.7(5) . . . . ?
C13 N1 C14 C15 -0.3(4) . . . . ?
C16 N1 C14 C15 -174.0(3) . . . . ?
C13 N1 C14 C19 -178.6(3) . . . . ?
C16 N1 C14 C19 7.7(6) . . . . ?
N1 C14 C15 N2 -0.6(4) . . . . ?
C19 C14 C15 N2 177.6(3) . . . . ?
N1 C14 C15 C20 -178.8(3) . . . . ?
C19 C14 C15 C20 -0.5(7) . . . . ?
C13 N2 C15 C14 1.4(4) . . . . ?
C21 N2 C15 C14 177.6(3) . . . . ?
C13 N2 C15 C20 179.6(3) . . . . ?
C21 N2 C15 C20 -4.2(6) . . . . ?
C13 N1 C16 C18 -99.4(4) . . . . ?
C14 N1 C16 C18 73.8(4) . . . . ?
C13 N1 C16 C17 134.6(3) . . . . ?
C14 N1 C16 C17 -52.3(5) . . . . ?
C13 N2 C21 C23 107.1(4) . . . . ?
C15 N2 C21 C23 -68.7(5) . . . . ?
C13 N2 C21 C22 -125.8(4) . . . . ?
C15 N2 C21 C22 58.3(5) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_Ge4FeO2N4C74H90
_database_code_depnum_ccdc_archive 'CCDC 2204749'
loop_
_audit_author_name
_audit_author_address
'Yusuke Sunada'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2022-09-01 deposited with the CCDC.	2022-12-30 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C74 H90 Fe Ge4 N4 O2'
_chemical_formula_moiety         'C74 H90 Fe Ge4 N4 O2'
_chemical_formula_weight         1413.76
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
_space_group_IT_number           9
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 +X,-Y,1/2+Z
3 1/2+X,1/2+Y,+Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   14.0493(6)
_cell_length_b                   24.0246(9)
_cell_length_c                   19.8466(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.615(4)
_cell_angle_gamma                90.0000
_cell_volume                     6691.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14784
_cell_measurement_theta_min      1.94
_cell_measurement_theta_max      31.34
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2928.00
_exptl_absorpt_coefficient_mu    2.035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_T_max  0.960

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.626
_diffrn_reflns_number            32128
_diffrn_reflns_av_unetI/netI     0.0863
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_theta_max         31.175
_diffrn_reflns_theta_min         1.680
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.758
_diffrn_reflns_point_group_measured_fraction_full 0.900
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             16430
_reflns_number_gt                13048
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.658
_reflns_Friedel_fraction_max     0.603
_reflns_Friedel_fraction_full    0.799

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.0996
_refine_ls_wR_factor_gt          0.0899
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         16430
_refine_ls_number_parameters     780
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0401P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.82
_refine_diff_density_min         -0.71
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 4190 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(6)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ge Ge 0.1547 1.8001
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.49738(4) 0.30083(2) 0.36211(3) 0.01831(14) Uani 1 1 d . . . . .
Ge2 Ge 0.52922(4) 0.40196(2) 0.35782(3) 0.01880(14) Uani 1 1 d . . . . .
Ge3 Ge 0.54345(4) 0.42699(2) 0.47649(3) 0.01784(13) Uani 1 1 d . . . . .
Ge4 Ge 0.62965(4) 0.34871(2) 0.53249(3) 0.01830(14) Uani 1 1 d . . . . .
Fe1 Fe 0.58069(6) 0.25881(3) 0.46838(4) 0.01618(18) Uani 1 1 d . . . . .
O1 O 0.0879(4) 0.4817(3) 0.6586(3) 0.0596(17) Uani 1 1 d . . . . .
O2 O 0.0794(4) 0.5231(2) 0.8030(3) 0.0494(14) Uani 1 1 d . . . . .
N1 N 0.7545(3) 0.1864(2) 0.5145(2) 0.0189(11) Uani 1 1 d . . . . .
N2 N 0.7607(4) 0.1986(2) 0.4080(2) 0.0213(11) Uani 1 1 d . . . . .
N3 N 0.4520(3) 0.19854(19) 0.5744(2) 0.0178(10) Uani 1 1 d . . . . .
N4 N 0.4735(4) 0.14734(18) 0.4877(2) 0.0197(11) Uani 1 1 d . . . . .
C1 C 0.7059(4) 0.2104(2) 0.4607(3) 0.0190(12) Uani 1 1 d . . . . .
C2 C 0.8379(4) 0.1614(2) 0.4954(3) 0.0211(13) Uani 1 1 d . . . . .
C3 C 0.8413(4) 0.1686(3) 0.4282(3) 0.0233(13) Uani 1 1 d . . . . .
C4 C 0.7191(4) 0.1903(2) 0.5833(3) 0.0195(12) Uani 1 1 d . . . . .
H4 H 0.664017 0.216720 0.580882 0.023 Uiso 1 1 calc R U . . .
C5 C 0.6814(5) 0.1351(3) 0.6068(3) 0.0285(15) Uani 1 1 d . . . . .
H5A H 0.632909 0.121359 0.573822 0.034 Uiso 1 1 calc R U . . .
H5B H 0.653090 0.139900 0.650596 0.034 Uiso 1 1 calc R U . . .
H5C H 0.733825 0.108235 0.611094 0.034 Uiso 1 1 calc R U . . .
C6 C 0.7930(5) 0.2150(3) 0.6325(3) 0.0302(15) Uani 1 1 d . . . . .
H6A H 0.840122 0.186464 0.645653 0.036 Uiso 1 1 calc R U . . .
H6B H 0.761840 0.228335 0.672594 0.036 Uiso 1 1 calc R U . . .
H6C H 0.824978 0.246171 0.611054 0.036 Uiso 1 1 calc R U . . .
C7 C 0.7356(5) 0.2202(3) 0.3394(3) 0.0269(14) Uani 1 1 d . . . . .
H7 H 0.677648 0.243896 0.343458 0.032 Uiso 1 1 calc R U . . .
C8 C 0.7089(5) 0.1746(3) 0.2898(3) 0.0347(17) Uani 1 1 d . . . . .
H8A H 0.659989 0.150815 0.308587 0.042 Uiso 1 1 calc R U . . .
H8B H 0.765333 0.152240 0.281175 0.042 Uiso 1 1 calc R U . . .
H8C H 0.683924 0.191205 0.247514 0.042 Uiso 1 1 calc R U . . .
C9 C 0.8130(5) 0.2576(3) 0.3143(3) 0.0365(18) Uani 1 1 d . . . . .
H9A H 0.869592 0.235350 0.305671 0.044 Uiso 1 1 calc R U . . .
H9B H 0.829387 0.285903 0.348518 0.044 Uiso 1 1 calc R U . . .
H9C H 0.790195 0.275928 0.272498 0.044 Uiso 1 1 calc R U . . .
C10 C 0.9109(5) 0.1352(3) 0.5422(3) 0.0297(15) Uani 1 1 d . . . . .
H10A H 0.879549 0.109964 0.572982 0.036 Uiso 1 1 calc R U . . .
H10B H 0.944870 0.164271 0.568259 0.036 Uiso 1 1 calc R U . . .
H10C H 0.956324 0.114203 0.516064 0.036 Uiso 1 1 calc R U . . .
C11 C 0.9174(5) 0.1489(3) 0.3829(3) 0.0358(17) Uani 1 1 d . . . . .
H11A H 0.958235 0.121701 0.407096 0.043 Uiso 1 1 calc R U . . .
H11B H 0.956009 0.180683 0.369582 0.043 Uiso 1 1 calc R U . . .
H11C H 0.887664 0.131450 0.342589 0.043 Uiso 1 1 calc R U . . .
C12 C 0.4922(4) 0.1988(2) 0.5133(3) 0.0168(12) Uani 1 1 d . . . . .
C13 C 0.4103(4) 0.1474(2) 0.5870(3) 0.0210(13) Uani 1 1 d . . . . .
C14 C 0.4241(4) 0.1154(2) 0.5326(3) 0.0217(13) Uani 1 1 d . . . . .
C15 C 0.4516(4) 0.2486(3) 0.6173(3) 0.0218(13) Uani 1 1 d . . . . .
H15 H 0.486861 0.277973 0.592800 0.026 Uiso 1 1 calc R U . . .
C16 C 0.5060(5) 0.2401(3) 0.6841(3) 0.0267(14) Uani 1 1 d . . . . .
H16A H 0.469149 0.215851 0.712932 0.032 Uiso 1 1 calc R U . . .
H16B H 0.516323 0.276126 0.706362 0.032 Uiso 1 1 calc R U . . .
H16C H 0.567617 0.222712 0.676307 0.032 Uiso 1 1 calc R U . . .
C17 C 0.3519(5) 0.2708(3) 0.6246(3) 0.0278(14) Uani 1 1 d . . . . .
H17A H 0.317227 0.246167 0.654220 0.033 Uiso 1 1 calc R U . . .
H17B H 0.318656 0.272421 0.580166 0.033 Uiso 1 1 calc R U . . .
H17C H 0.355344 0.308253 0.644180 0.033 Uiso 1 1 calc R U . . .
C18 C 0.5019(5) 0.1311(3) 0.4198(3) 0.0253(14) Uani 1 1 d . . . . .
H18 H 0.531654 0.164816 0.400102 0.030 Uiso 1 1 calc R U . . .
C19 C 0.4163(6) 0.1167(3) 0.3733(4) 0.0410(18) Uani 1 1 d . . . . .
H19A H 0.436720 0.113140 0.326956 0.049 Uiso 1 1 calc R U . . .
H19B H 0.368579 0.146345 0.375395 0.049 Uiso 1 1 calc R U . . .
H19C H 0.388608 0.081474 0.387652 0.049 Uiso 1 1 calc R U . . .
C20 C 0.5780(6) 0.0868(3) 0.4229(4) 0.0363(18) Uani 1 1 d . . . . .
H20A H 0.633871 0.100489 0.449197 0.044 Uiso 1 1 calc R U . . .
H20B H 0.596125 0.077746 0.377044 0.044 Uiso 1 1 calc R U . . .
H20C H 0.553430 0.053314 0.444336 0.044 Uiso 1 1 calc R U . . .
C21 C 0.3622(4) 0.1324(3) 0.6495(3) 0.0274(14) Uani 1 1 d . . . . .
H21A H 0.407530 0.135770 0.688362 0.033 Uiso 1 1 calc R U . . .
H21B H 0.338995 0.094041 0.646130 0.033 Uiso 1 1 calc R U . . .
H21C H 0.308366 0.157640 0.655432 0.033 Uiso 1 1 calc R U . . .
C22 C 0.3948(5) 0.0554(3) 0.5214(4) 0.0329(16) Uani 1 1 d . . . . .
H22A H 0.358708 0.042552 0.559474 0.040 Uiso 1 1 calc R U . . .
H22B H 0.451790 0.032329 0.517579 0.040 Uiso 1 1 calc R U . . .
H22C H 0.354918 0.052568 0.479678 0.040 Uiso 1 1 calc R U . . .
C23 C 0.5183(4) 0.2754(2) 0.2676(3) 0.0210(13) Uani 1 1 d . . . . .
C24 C 0.4703(5) 0.2289(3) 0.2427(3) 0.0265(14) Uani 1 1 d . . . . .
H24 H 0.425241 0.211047 0.269572 0.032 Uiso 1 1 calc R U . . .
C25 C 0.4868(5) 0.2080(3) 0.1791(3) 0.0292(15) Uani 1 1 d . . . . .
H25 H 0.453609 0.175876 0.163012 0.035 Uiso 1 1 calc R U . . .
C26 C 0.5515(5) 0.2340(3) 0.1394(3) 0.0305(16) Uani 1 1 d . . . . .
H26 H 0.563144 0.219890 0.095825 0.037 Uiso 1 1 calc R U . . .
C27 C 0.5982(5) 0.2797(3) 0.1632(3) 0.0255(14) Uani 1 1 d . . . . .
H27 H 0.642396 0.297837 0.135748 0.031 Uiso 1 1 calc R U . . .
C28 C 0.5826(4) 0.3006(2) 0.2270(3) 0.0227(13) Uani 1 1 d . . . . .
H28 H 0.616518 0.332620 0.242850 0.027 Uiso 1 1 calc R U . . .
C29 C 0.3561(5) 0.2947(2) 0.3631(3) 0.0231(14) Uani 1 1 d . . . . .
C30 C 0.3126(5) 0.2626(3) 0.4107(3) 0.0279(15) Uani 1 1 d . . . . .
H30 H 0.351311 0.244919 0.444847 0.034 Uiso 1 1 calc R U . . .
C31 C 0.2147(5) 0.2553(3) 0.4104(4) 0.0372(18) Uani 1 1 d . . . . .
H31 H 0.187318 0.234079 0.444928 0.045 Uiso 1 1 calc R U . . .
C32 C 0.1575(5) 0.2787(3) 0.3605(4) 0.0345(16) Uani 1 1 d . . . . .
H32 H 0.090504 0.272999 0.359246 0.041 Uiso 1 1 calc R U . . .
C33 C 0.1984(5) 0.3105(3) 0.3122(4) 0.0346(17) Uani 1 1 d . . . . .
H33 H 0.159517 0.326953 0.277161 0.042 Uiso 1 1 calc R U . . .
C34 C 0.2958(5) 0.3187(3) 0.3143(3) 0.0271(14) Uani 1 1 d . . . . .
H34 H 0.322306 0.341734 0.281030 0.033 Uiso 1 1 calc R U . . .
C35 C 0.6543(5) 0.4231(3) 0.3249(3) 0.0246(14) Uani 1 1 d . . . . .
C36 C 0.7353(5) 0.3991(3) 0.3533(4) 0.0394(18) Uani 1 1 d . . . . .
H36 H 0.728973 0.367217 0.381046 0.047 Uiso 1 1 calc R U . . .
C37 C 0.8255(6) 0.4192(4) 0.3432(4) 0.053(2) Uani 1 1 d . . . . .
H37 H 0.879631 0.402433 0.365237 0.063 Uiso 1 1 calc R U . . .
C38 C 0.8360(6) 0.4640(4) 0.3007(4) 0.049(2) Uani 1 1 d . . . . .
H38 H 0.897728 0.478156 0.293016 0.059 Uiso 1 1 calc R U . . .
C39 C 0.7561(6) 0.4883(3) 0.2692(4) 0.044(2) Uani 1 1 d . . . . .
H39 H 0.762972 0.518772 0.239377 0.052 Uiso 1 1 calc R U . . .
C40 C 0.6667(5) 0.4680(3) 0.2814(3) 0.0325(16) Uani 1 1 d . . . . .
H40 H 0.612412 0.484967 0.259748 0.039 Uiso 1 1 calc R U . . .
C41 C 0.4380(5) 0.4462(3) 0.3033(3) 0.0247(14) Uani 1 1 d . . . . .
C42 C 0.3753(5) 0.4827(3) 0.3290(4) 0.0339(16) Uani 1 1 d . . . . .
H42 H 0.373388 0.486605 0.376501 0.041 Uiso 1 1 calc R U . . .
C43 C 0.3141(5) 0.5145(3) 0.2877(4) 0.0439(19) Uani 1 1 d . . . . .
H43 H 0.270028 0.539025 0.307318 0.053 Uiso 1 1 calc R U . . .
C44 C 0.3168(5) 0.5108(3) 0.2197(4) 0.0418(19) Uani 1 1 d . . . . .
H44 H 0.275476 0.533029 0.191648 0.050 Uiso 1 1 calc R U . . .
C45 C 0.3798(5) 0.4746(3) 0.1912(3) 0.0370(18) Uani 1 1 d . . . . .
H45 H 0.383099 0.471953 0.143646 0.044 Uiso 1 1 calc R U . . .
C46 C 0.4375(6) 0.4427(3) 0.2329(3) 0.0368(17) Uani 1 1 d . . . . .
H46 H 0.479160 0.416891 0.213099 0.044 Uiso 1 1 calc R U . . .
C47 C 0.5966(4) 0.5014(2) 0.4961(3) 0.0205(12) Uani 1 1 d . . . . .
C48 C 0.6066(4) 0.5198(2) 0.5625(3) 0.0223(13) Uani 1 1 d . . . . .
H48 H 0.589767 0.495586 0.597864 0.027 Uiso 1 1 calc R U . . .
C49 C 0.6402(4) 0.5721(3) 0.5784(3) 0.0246(14) Uani 1 1 d . . . . .
H49 H 0.645515 0.583854 0.624101 0.029 Uiso 1 1 calc R U . . .
C50 C 0.6661(4) 0.6075(3) 0.5277(3) 0.0265(14) Uani 1 1 d . . . . .
H50 H 0.689023 0.643767 0.538625 0.032 Uiso 1 1 calc R U . . .
C51 C 0.6590(4) 0.5909(3) 0.4617(3) 0.0250(14) Uani 1 1 d . . . . .
H51 H 0.677751 0.615187 0.426933 0.030 Uiso 1 1 calc R U . . .
C52 C 0.6239(4) 0.5379(2) 0.4459(3) 0.0230(13) Uani 1 1 d . . . . .
H52 H 0.618538 0.526412 0.400098 0.028 Uiso 1 1 calc R U . . .
C53 C 0.4099(5) 0.4324(2) 0.5034(3) 0.0215(13) Uani 1 1 d . . . . .
C54 C 0.3523(5) 0.3864(3) 0.5081(3) 0.0324(16) Uani 1 1 d . . . . .
H54 H 0.378577 0.350517 0.501069 0.039 Uiso 1 1 calc R U . . .
C55 C 0.2577(5) 0.3907(3) 0.5226(4) 0.0420(19) Uani 1 1 d . . . . .
H55 H 0.219547 0.358248 0.525666 0.050 Uiso 1 1 calc R U . . .
C56 C 0.2188(5) 0.4425(3) 0.5327(4) 0.0376(18) Uani 1 1 d . . . . .
H56 H 0.153939 0.445716 0.543691 0.045 Uiso 1 1 calc R U . . .
C57 C 0.2729(5) 0.4890(3) 0.5270(3) 0.0338(17) Uani 1 1 d . . . . .
H57 H 0.245325 0.524707 0.532251 0.041 Uiso 1 1 calc R U . . .
C58 C 0.3681(5) 0.4841(3) 0.5134(3) 0.0303(15) Uani 1 1 d . . . . .
H58 H 0.405859 0.516730 0.510878 0.036 Uiso 1 1 calc R U . . .
C59 C 0.7683(5) 0.3650(3) 0.5263(3) 0.0260(14) Uani 1 1 d . . . . .
C60 C 0.8124(5) 0.4094(3) 0.5591(4) 0.0381(18) Uani 1 1 d . . . . .
H60 H 0.775384 0.435277 0.582969 0.046 Uiso 1 1 calc R U . . .
C61 C 0.9105(6) 0.4165(3) 0.5575(5) 0.052(2) Uani 1 1 d . . . . .
H61 H 0.939954 0.446965 0.580678 0.062 Uiso 1 1 calc R U . . .
C62 C 0.9658(5) 0.3796(3) 0.5226(5) 0.048(2) Uani 1 1 d . . . . .
H62 H 1.032575 0.385225 0.520747 0.057 Uiso 1 1 calc R U . . .
C63 C 0.9231(5) 0.3352(3) 0.4909(4) 0.0377(18) Uani 1 1 d . . . . .
H63 H 0.959873 0.309352 0.466887 0.045 Uiso 1 1 calc R U . . .
C64 C 0.8257(5) 0.3284(3) 0.4941(4) 0.0311(16) Uani 1 1 d . . . . .
H64 H 0.797093 0.296693 0.472830 0.037 Uiso 1 1 calc R U . . .
C65 C 0.6168(5) 0.3638(2) 0.6306(3) 0.0214(13) Uani 1 1 d . . . . .
C66 C 0.5371(5) 0.3884(3) 0.6567(3) 0.0264(14) Uani 1 1 d . . . . .
H66 H 0.486480 0.400103 0.626570 0.032 Uiso 1 1 calc R U . . .
C67 C 0.5293(5) 0.3966(3) 0.7257(3) 0.0293(15) Uani 1 1 d . . . . .
H67 H 0.474282 0.413984 0.742249 0.035 Uiso 1 1 calc R U . . .
C68 C 0.6011(6) 0.3794(3) 0.7693(3) 0.0344(17) Uani 1 1 d . . . . .
H68 H 0.596206 0.384913 0.816392 0.041 Uiso 1 1 calc R U . . .
C69 C 0.6800(5) 0.3543(3) 0.7457(3) 0.0321(16) Uani 1 1 d . . . . .
H69 H 0.729498 0.341964 0.776333 0.039 Uiso 1 1 calc R U . . .
C70 C 0.6880(5) 0.3467(3) 0.6771(3) 0.0267(14) Uani 1 1 d . . . . .
H70 H 0.743499 0.329405 0.661258 0.032 Uiso 1 1 calc R U . . .
C71 C 0.0790(9) 0.4311(4) 0.6970(5) 0.086(4) Uani 1 1 d . . . . .
H71A H 0.011456 0.423278 0.703012 0.103 Uiso 1 1 calc R U . . .
H71B H 0.112070 0.435456 0.741224 0.103 Uiso 1 1 calc R U . . .
H71C H 0.107429 0.400107 0.672808 0.103 Uiso 1 1 calc R U . . .
C72 C 0.0351(8) 0.5234(4) 0.6843(4) 0.068(3) Uani 1 1 d . . . . .
H72A H -0.024896 0.507542 0.700181 0.081 Uiso 1 1 calc R U . . .
H72B H 0.018244 0.550245 0.647852 0.081 Uiso 1 1 calc R U . . .
C73 C 0.0862(6) 0.5547(3) 0.7430(4) 0.043(2) Uani 1 1 d . . . . .
H73A H 0.154031 0.560422 0.733240 0.051 Uiso 1 1 calc R U . . .
H73B H 0.056447 0.591691 0.748629 0.051 Uiso 1 1 calc R U . . .
C74 C 0.1136(7) 0.5560(3) 0.8600(4) 0.055(2) Uani 1 1 d . . . . .
H74A H 0.180044 0.566637 0.854114 0.066 Uiso 1 1 calc R U . . .
H74B H 0.109427 0.534155 0.901454 0.066 Uiso 1 1 calc R U . . .
H74C H 0.074476 0.589623 0.863141 0.066 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 C29 1.991(6) . ?
Ge1 C23 2.007(6) . ?
Ge1 Ge2 2.4726(9) . ?
Ge1 Fe1 2.5714(10) . ?
Ge2 C41 1.954(6) . ?
Ge2 C35 1.969(7) . ?
Ge2 Ge3 2.4300(8) . ?
Ge3 C47 1.970(6) . ?
Ge3 C53 1.979(6) . ?
Ge3 Ge4 2.4730(9) . ?
Ge4 C59 1.996(7) . ?
Ge4 C65 1.998(6) . ?
Ge4 Fe1 2.5840(10) . ?
Fe1 C1 2.121(6) . ?
Fe1 C12 2.126(6) . ?
O1 C72 1.361(10) . ?
O1 C71 1.443(10) . ?
O2 C73 1.420(8) . ?
O2 C74 1.445(9) . ?
N1 C1 1.368(7) . ?
N1 C2 1.386(7) . ?
N1 C4 1.475(7) . ?
N2 C1 1.357(7) . ?
N2 C3 1.387(7) . ?
N2 C7 1.482(7) . ?
N3 C12 1.359(7) . ?
N3 C13 1.388(7) . ?
N3 C15 1.475(7) . ?
N4 C12 1.359(7) . ?
N4 C14 1.387(7) . ?
N4 C18 1.474(8) . ?
C2 C3 1.348(9) . ?
C2 C10 1.491(9) . ?
C3 C11 1.504(9) . ?
C4 C5 1.511(8) . ?
C4 C6 1.513(8) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.508(9) . ?
C7 C9 1.514(9) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 C14 1.347(8) . ?
C13 C21 1.484(8) . ?
C14 C22 1.511(8) . ?
C15 C17 1.511(8) . ?
C15 C16 1.514(9) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20 1.508(9) . ?
C18 C19 1.521(9) . ?
C18 H18 1.0000 . ?
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 C28 1.377(9) . ?
C23 C24 1.383(8) . ?
C24 C25 1.386(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.354(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(8) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.383(8) . ?
C29 C30 1.383(9) . ?
C30 C31 1.387(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.368(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.372(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(9) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.374(9) . ?
C35 C40 1.398(9) . ?
C36 C37 1.378(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.379(11) . ?
C37 H37 0.9500 . ?
C38 C39 1.389(11) . ?
C38 H38 0.9500 . ?
C39 C40 1.378(10) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.358(9) . ?
C41 C46 1.399(9) . ?
C42 C43 1.390(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.356(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.380(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.365(10) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.392(8) . ?
C47 C52 1.393(8) . ?
C48 C49 1.373(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.380(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.368(9) . ?
C50 H50 0.9500 . ?
C51 C52 1.397(8) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.376(9) . ?
C53 C58 1.392(9) . ?
C54 C55 1.377(9) . ?
C54 H54 0.9500 . ?
C55 C56 1.377(10) . ?
C55 H55 0.9500 . ?
C56 C57 1.358(10) . ?
C56 H56 0.9500 . ?
C57 C58 1.381(9) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C64 1.371(9) . ?
C59 C60 1.382(10) . ?
C60 C61 1.391(10) . ?
C60 H60 0.9500 . ?
C61 C62 1.384(12) . ?
C61 H61 0.9500 . ?
C62 C63 1.363(11) . ?
C62 H62 0.9500 . ?
C63 C64 1.383(9) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C66 1.387(9) . ?
C65 C70 1.390(8) . ?
C66 C67 1.393(8) . ?
C66 H66 0.9500 . ?
C67 C68 1.364(10) . ?
C67 H67 0.9500 . ?
C68 C69 1.363(10) . ?
C68 H68 0.9500 . ?
C69 C70 1.383(9) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.537(12) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 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
C29 Ge1 C23 100.1(2) . . ?
C29 Ge1 Ge2 104.74(17) . . ?
C23 Ge1 Ge2 103.46(18) . . ?
C29 Ge1 Fe1 112.34(18) . . ?
C23 Ge1 Fe1 124.48(16) . . ?
Ge2 Ge1 Fe1 109.74(3) . . ?
C41 Ge2 C35 104.4(3) . . ?
C41 Ge2 Ge3 115.18(19) . . ?
C35 Ge2 Ge3 102.86(18) . . ?
C41 Ge2 Ge1 115.99(18) . . ?
C35 Ge2 Ge1 115.50(18) . . ?
Ge3 Ge2 Ge1 102.52(3) . . ?
C47 Ge3 C53 104.0(2) . . ?
C47 Ge3 Ge2 115.46(17) . . ?
C53 Ge3 Ge2 103.90(17) . . ?
C47 Ge3 Ge4 115.36(17) . . ?
C53 Ge3 Ge4 112.33(18) . . ?
Ge2 Ge3 Ge4 105.33(3) . . ?
C59 Ge4 C65 99.0(3) . . ?
C59 Ge4 Ge3 106.43(18) . . ?
C65 Ge4 Ge3 103.68(17) . . ?
C59 Ge4 Fe1 111.83(19) . . ?
C65 Ge4 Fe1 126.69(17) . . ?
Ge3 Ge4 Fe1 107.48(3) . . ?
C1 Fe1 C12 99.3(2) . . ?
C1 Fe1 Ge1 120.30(16) . . ?
C12 Fe1 Ge1 110.92(15) . . ?
C1 Fe1 Ge4 106.91(16) . . ?
C12 Fe1 Ge4 120.52(15) . . ?
Ge1 Fe1 Ge4 100.18(3) . . ?
C72 O1 C71 111.1(8) . . ?
C73 O2 C74 109.3(6) . . ?
C1 N1 C2 111.4(5) . . ?
C1 N1 C4 121.2(5) . . ?
C2 N1 C4 127.3(5) . . ?
C1 N2 C3 111.7(5) . . ?
C1 N2 C7 121.0(5) . . ?
C3 N2 C7 127.2(5) . . ?
C12 N3 C13 111.2(5) . . ?
C12 N3 C15 121.6(5) . . ?
C13 N3 C15 127.2(5) . . ?
C12 N4 C14 110.9(5) . . ?
C12 N4 C18 121.8(5) . . ?
C14 N4 C18 127.2(5) . . ?
N2 C1 N1 103.6(5) . . ?
N2 C1 Fe1 132.2(4) . . ?
N1 C1 Fe1 124.1(4) . . ?
C3 C2 N1 106.5(5) . . ?
C3 C2 C10 128.1(6) . . ?
N1 C2 C10 125.3(5) . . ?
C2 C3 N2 106.7(5) . . ?
C2 C3 C11 127.5(6) . . ?
N2 C3 C11 125.8(6) . . ?
N1 C4 C5 111.5(5) . . ?
N1 C4 C6 111.8(5) . . ?
C5 C4 C6 112.6(5) . . ?
N1 C4 H4 106.8 . . ?
C5 C4 H4 106.8 . . ?
C6 C4 H4 106.8 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 112.8(5) . . ?
N2 C7 C9 111.4(6) . . ?
C8 C7 C9 112.2(5) . . ?
N2 C7 H7 106.7 . . ?
C8 C7 H7 106.7 . . ?
C9 C7 H7 106.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 N3 104.4(5) . . ?
N4 C12 Fe1 124.5(4) . . ?
N3 C12 Fe1 130.7(4) . . ?
C14 C13 N3 106.5(5) . . ?
C14 C13 C21 128.2(5) . . ?
N3 C13 C21 125.3(5) . . ?
C13 C14 N4 107.1(5) . . ?
C13 C14 C22 128.0(6) . . ?
N4 C14 C22 124.9(5) . . ?
N3 C15 C17 111.8(5) . . ?
N3 C15 C16 112.3(5) . . ?
C17 C15 C16 113.3(5) . . ?
N3 C15 H15 106.2 . . ?
C17 C15 H15 106.2 . . ?
C16 C15 H15 106.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 C20 111.8(5) . . ?
N4 C18 C19 112.0(6) . . ?
C20 C18 C19 113.8(6) . . ?
N4 C18 H18 106.2 . . ?
C20 C18 H18 106.2 . . ?
C19 C18 H18 106.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C21 H21A 109.5 . . ?
C13 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C13 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C22 H22A 109.5 . . ?
C14 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C14 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 117.9(5) . . ?
C28 C23 Ge1 122.7(5) . . ?
C24 C23 Ge1 119.4(5) . . ?
C23 C24 C25 121.3(6) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C26 C25 C24 119.8(6) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C27 C26 C25 119.3(6) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C28 121.1(6) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C23 C28 C27 120.6(6) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C34 C29 C30 115.8(6) . . ?
C34 C29 Ge1 122.8(5) . . ?
C30 C29 Ge1 121.2(5) . . ?
C29 C30 C31 122.4(6) . . ?
C29 C30 H30 118.8 . . ?
C31 C30 H30 118.8 . . ?
C32 C31 C30 120.1(7) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 118.9(7) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
C32 C33 C34 120.3(6) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C29 122.4(6) . . ?
C33 C34 H34 118.8 . . ?
C29 C34 H34 118.8 . . ?
C36 C35 C40 116.9(7) . . ?
C36 C35 Ge2 119.4(5) . . ?
C40 C35 Ge2 122.9(5) . . ?
C35 C36 C37 122.9(7) . . ?
C35 C36 H36 118.6 . . ?
C37 C36 H36 118.6 . . ?
C36 C37 C38 119.2(8) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 H37 120.4 . . ?
C37 C38 C39 119.7(7) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C40 C39 C38 119.8(7) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C35 121.4(7) . . ?
C39 C40 H40 119.3 . . ?
C35 C40 H40 119.3 . . ?
C42 C41 C46 116.1(6) . . ?
C42 C41 Ge2 124.3(5) . . ?
C46 C41 Ge2 119.6(5) . . ?
C41 C42 C43 121.9(7) . . ?
C41 C42 H42 119.0 . . ?
C43 C42 H42 119.0 . . ?
C44 C43 C42 120.3(7) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 119.8(7) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C46 C45 C44 118.7(7) . . ?
C46 C45 H45 120.7 . . ?
C44 C45 H45 120.7 . . ?
C45 C46 C41 123.1(7) . . ?
C45 C46 H46 118.4 . . ?
C41 C46 H46 118.4 . . ?
C48 C47 C52 117.3(5) . . ?
C48 C47 Ge3 119.8(4) . . ?
C52 C47 Ge3 122.9(4) . . ?
C49 C48 C47 121.8(6) . . ?
C49 C48 H48 119.1 . . ?
C47 C48 H48 119.1 . . ?
C48 C49 C50 119.8(6) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C51 C50 C49 120.5(6) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C50 C51 C52 119.4(6) . . ?
C50 C51 H51 120.3 . . ?
C52 C51 H51 120.3 . . ?
C47 C52 C51 121.3(6) . . ?
C47 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C54 C53 C58 117.0(6) . . ?
C54 C53 Ge3 122.2(5) . . ?
C58 C53 Ge3 120.6(5) . . ?
C53 C54 C55 122.0(6) . . ?
C53 C54 H54 119.0 . . ?
C55 C54 H54 119.0 . . ?
C56 C55 C54 119.5(7) . . ?
C56 C55 H55 120.3 . . ?
C54 C55 H55 120.3 . . ?
C57 C56 C55 120.2(7) . . ?
C57 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C56 C57 C58 119.8(6) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
C57 C58 C53 121.5(6) . . ?
C57 C58 H58 119.3 . . ?
C53 C58 H58 119.3 . . ?
C64 C59 C60 117.0(6) . . ?
C64 C59 Ge4 120.0(5) . . ?
C60 C59 Ge4 122.6(5) . . ?
C59 C60 C61 120.4(7) . . ?
C59 C60 H60 119.8 . . ?
C61 C60 H60 119.8 . . ?
C62 C61 C60 120.9(7) . . ?
C62 C61 H61 119.6 . . ?
C60 C61 H61 119.6 . . ?
C63 C62 C61 119.1(7) . . ?
C63 C62 H62 120.5 . . ?
C61 C62 H62 120.5 . . ?
C62 C63 C64 119.2(7) . . ?
C62 C63 H63 120.4 . . ?
C64 C63 H63 120.4 . . ?
C59 C64 C63 123.3(7) . . ?
C59 C64 H64 118.3 . . ?
C63 C64 H64 118.3 . . ?
C66 C65 C70 116.6(6) . . ?
C66 C65 Ge4 123.4(5) . . ?
C70 C65 Ge4 119.9(5) . . ?
C65 C66 C67 121.8(6) . . ?
C65 C66 H66 119.1 . . ?
C67 C66 H66 119.1 . . ?
C68 C67 C66 119.5(6) . . ?
C68 C67 H67 120.3 . . ?
C66 C67 H67 120.3 . . ?
C67 C68 C69 120.4(6) . . ?
C67 C68 H68 119.8 . . ?
C69 C68 H68 119.8 . . ?
C68 C69 C70 120.0(7) . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 C65 121.7(6) . . ?
C69 C70 H70 119.1 . . ?
C65 C70 H70 119.1 . . ?
O1 C71 H71A 109.5 . . ?
O1 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
O1 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O1 C72 C73 113.7(8) . . ?
O1 C72 H72A 108.8 . . ?
C73 C72 H72A 108.8 . . ?
O1 C72 H72B 108.8 . . ?
C73 C72 H72B 108.8 . . ?
H72A C72 H72B 107.7 . . ?
O2 C73 C72 109.0(7) . . ?
O2 C73 H73A 109.9 . . ?
C72 C73 H73A 109.9 . . ?
O2 C73 H73B 109.9 . . ?
C72 C73 H73B 109.9 . . ?
H73A C73 H73B 108.3 . . ?
O2 C74 H74A 109.5 . . ?
O2 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
O2 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N2 C1 N1 -0.4(7) . . . . ?
C7 N2 C1 N1 -176.6(5) . . . . ?
C3 N2 C1 Fe1 174.9(5) . . . . ?
C7 N2 C1 Fe1 -1.3(9) . . . . ?
C2 N1 C1 N2 1.0(6) . . . . ?
C4 N1 C1 N2 179.0(5) . . . . ?
C2 N1 C1 Fe1 -174.8(4) . . . . ?
C4 N1 C1 Fe1 3.3(7) . . . . ?
C1 N1 C2 C3 -1.3(7) . . . . ?
C4 N1 C2 C3 -179.1(5) . . . . ?
C1 N1 C2 C10 175.2(6) . . . . ?
C4 N1 C2 C10 -2.7(10) . . . . ?
N1 C2 C3 N2 1.0(7) . . . . ?
C10 C2 C3 N2 -175.4(6) . . . . ?
N1 C2 C3 C11 -179.7(6) . . . . ?
C10 C2 C3 C11 3.9(11) . . . . ?
C1 N2 C3 C2 -0.4(7) . . . . ?
C7 N2 C3 C2 175.6(6) . . . . ?
C1 N2 C3 C11 -179.7(6) . . . . ?
C7 N2 C3 C11 -3.7(10) . . . . ?
C1 N1 C4 C5 108.4(6) . . . . ?
C2 N1 C4 C5 -73.9(7) . . . . ?
C1 N1 C4 C6 -124.5(6) . . . . ?
C2 N1 C4 C6 53.2(8) . . . . ?
C1 N2 C7 C8 -114.1(6) . . . . ?
C3 N2 C7 C8 70.3(8) . . . . ?
C1 N2 C7 C9 118.7(6) . . . . ?
C3 N2 C7 C9 -56.9(8) . . . . ?
C14 N4 C12 N3 -1.1(6) . . . . ?
C18 N4 C12 N3 177.4(5) . . . . ?
C14 N4 C12 Fe1 172.1(4) . . . . ?
C18 N4 C12 Fe1 -9.5(8) . . . . ?
C13 N3 C12 N4 0.9(6) . . . . ?
C15 N3 C12 N4 -176.3(5) . . . . ?
C13 N3 C12 Fe1 -171.6(4) . . . . ?
C15 N3 C12 Fe1 11.1(8) . . . . ?
C12 N3 C13 C14 -0.5(7) . . . . ?
C15 N3 C13 C14 176.6(6) . . . . ?
C12 N3 C13 C21 178.5(6) . . . . ?
C15 N3 C13 C21 -4.4(10) . . . . ?
N3 C13 C14 N4 -0.2(7) . . . . ?
C21 C13 C14 N4 -179.1(6) . . . . ?
N3 C13 C14 C22 178.3(6) . . . . ?
C21 C13 C14 C22 -0.6(11) . . . . ?
C12 N4 C14 C13 0.8(7) . . . . ?
C18 N4 C14 C13 -177.5(6) . . . . ?
C12 N4 C14 C22 -177.8(6) . . . . ?
C18 N4 C14 C22 3.9(10) . . . . ?
C12 N3 C15 C17 113.3(6) . . . . ?
C13 N3 C15 C17 -63.4(8) . . . . ?
C12 N3 C15 C16 -117.9(6) . . . . ?
C13 N3 C15 C16 65.3(8) . . . . ?
C12 N4 C18 C20 112.9(6) . . . . ?
C14 N4 C18 C20 -68.9(8) . . . . ?
C12 N4 C18 C19 -118.0(6) . . . . ?
C14 N4 C18 C19 60.2(8) . . . . ?
C28 C23 C24 C25 0.6(9) . . . . ?
Ge1 C23 C24 C25 -176.2(5) . . . . ?
C23 C24 C25 C26 -0.6(10) . . . . ?
C24 C25 C26 C27 0.0(10) . . . . ?
C25 C26 C27 C28 0.5(10) . . . . ?
C24 C23 C28 C27 -0.1(9) . . . . ?
Ge1 C23 C28 C27 176.7(5) . . . . ?
C26 C27 C28 C23 -0.5(10) . . . . ?
C34 C29 C30 C31 -0.8(10) . . . . ?
Ge1 C29 C30 C31 -176.6(5) . . . . ?
C29 C30 C31 C32 2.3(11) . . . . ?
C30 C31 C32 C33 -1.8(11) . . . . ?
C31 C32 C33 C34 -0.1(11) . . . . ?
C32 C33 C34 C29 1.7(11) . . . . ?
C30 C29 C34 C33 -1.2(9) . . . . ?
Ge1 C29 C34 C33 174.5(5) . . . . ?
C40 C35 C36 C37 3.4(11) . . . . ?
Ge2 C35 C36 C37 -166.6(6) . . . . ?
C35 C36 C37 C38 -2.7(13) . . . . ?
C36 C37 C38 C39 0.4(13) . . . . ?
C37 C38 C39 C40 1.0(12) . . . . ?
C38 C39 C40 C35 -0.2(11) . . . . ?
C36 C35 C40 C39 -1.9(10) . . . . ?
Ge2 C35 C40 C39 167.7(5) . . . . ?
C46 C41 C42 C43 0.3(10) . . . . ?
Ge2 C41 C42 C43 177.8(6) . . . . ?
C41 C42 C43 C44 -1.5(12) . . . . ?
C42 C43 C44 C45 0.9(12) . . . . ?
C43 C44 C45 C46 0.9(11) . . . . ?
C44 C45 C46 C41 -2.2(11) . . . . ?
C42 C41 C46 C45 1.6(11) . . . . ?
Ge2 C41 C46 C45 -176.0(6) . . . . ?
C52 C47 C48 C49 1.3(9) . . . . ?
Ge3 C47 C48 C49 -177.7(5) . . . . ?
C47 C48 C49 C50 -0.9(9) . . . . ?
C48 C49 C50 C51 -0.3(10) . . . . ?
C49 C50 C51 C52 0.9(10) . . . . ?
C48 C47 C52 C51 -0.6(9) . . . . ?
Ge3 C47 C52 C51 178.3(5) . . . . ?
C50 C51 C52 C47 -0.4(9) . . . . ?
C58 C53 C54 C55 -0.5(10) . . . . ?
Ge3 C53 C54 C55 -175.8(6) . . . . ?
C53 C54 C55 C56 0.1(11) . . . . ?
C54 C55 C56 C57 1.3(11) . . . . ?
C55 C56 C57 C58 -2.4(11) . . . . ?
C56 C57 C58 C53 2.0(10) . . . . ?
C54 C53 C58 C57 -0.5(10) . . . . ?
Ge3 C53 C58 C57 174.8(5) . . . . ?
C64 C59 C60 C61 1.4(10) . . . . ?
Ge4 C59 C60 C61 175.0(5) . . . . ?
C59 C60 C61 C62 0.6(12) . . . . ?
C60 C61 C62 C63 -1.6(12) . . . . ?
C61 C62 C63 C64 0.4(12) . . . . ?
C60 C59 C64 C63 -2.6(10) . . . . ?
Ge4 C59 C64 C63 -176.4(5) . . . . ?
C62 C63 C64 C59 1.8(11) . . . . ?
C70 C65 C66 C67 1.0(9) . . . . ?
Ge4 C65 C66 C67 177.8(5) . . . . ?
C65 C66 C67 C68 -0.7(10) . . . . ?
C66 C67 C68 C69 -0.2(10) . . . . ?
C67 C68 C69 C70 0.8(10) . . . . ?
C68 C69 C70 C65 -0.5(10) . . . . ?
C66 C65 C70 C69 -0.4(9) . . . . ?
Ge4 C65 C70 C69 -177.3(5) . . . . ?
C71 O1 C72 C73 84.4(10) . . . . ?
C74 O2 C73 C72 -170.9(7) . . . . ?
O1 C72 C73 O2 -79.9(10) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_Fe(GePh2)3(iPrImMe)2
_database_code_depnum_ccdc_archive 'CCDC 2204748'
loop_
_audit_author_name
_audit_author_address
'Yusuke Sunada'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2022-09-01 deposited with the CCDC.	2022-12-30 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C58 H70 Fe Ge3 N4'
_chemical_formula_moiety         'C58 H70 Fe Ge3 N4'
_chemical_formula_weight         1096.83
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   12.2039(2)
_cell_length_b                   20.0943(3)
_cell_length_c                   22.0081(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.0205(16)
_cell_angle_gamma                90.0000
_cell_volume                     5344.23(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18474
_cell_measurement_theta_min      1.57
_cell_measurement_theta_max      19.18
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            paleyellow
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2272.00
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.349
_exptl_absorpt_correction_T_max  1.000

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41220
_diffrn_measurement_device_type  'Rigaku R-AXIS IV'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            204926
_diffrn_reflns_av_R_equivalents  0.1399
_diffrn_reflns_theta_max         21.823
_diffrn_reflns_theta_min         1.476
_diffrn_reflns_theta_full        14.319
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       38
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             27862
_reflns_number_gt                15578
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1582
_refine_ls_R_factor_gt           0.0750
_refine_ls_wR_factor_ref         0.1567
_refine_ls_wR_factor_gt          0.1349
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         27862
_refine_ls_number_parameters     607
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0492P)²+6.4759P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.85
_refine_diff_density_min         -0.93
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Fe Fe 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ge Ge 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.74795(2) 0.26880(2) 0.46608(2) 0.02331(6) Uani 1 1 d . . . . .
Ge2 Ge 0.54800(2) 0.24203(2) 0.44546(2) 0.02445(6) Uani 1 1 d . . . . .
Ge3 Ge 0.55670(2) 0.24276(2) 0.33371(2) 0.02465(6) Uani 1 1 d . . . . .
Fe1 Fe 0.75035(3) 0.29377(2) 0.35169(2) 0.02411(8) Uani 1 1 d . . . . .
N1 N 0.8559(2) 0.43343(11) 0.36329(11) 0.0262(5) Uani 1 1 d . . . . .
N2 N 0.6876(2) 0.44494(11) 0.32185(11) 0.0257(5) Uani 1 1 d . . . . .
N3 N 0.95137(19) 0.20761(12) 0.31643(11) 0.0255(4) Uani 1 1 d . . . . .
N4 N 0.8621(2) 0.25635(12) 0.23821(11) 0.0269(5) Uani 1 1 d . . . . .
C1 C 0.7633(2) 0.39816(13) 0.34325(13) 0.0249(5) Uani 1 1 d . . . . .
C2 C 0.8643(2) 0.24799(13) 0.29976(12) 0.0243(5) Uani 1 1 d . . . . .
C3 C 0.7325(2) 0.50842(13) 0.32891(14) 0.0273(5) Uani 1 1 d . . . . .
C4 C 0.8387(2) 0.50130(13) 0.35477(13) 0.0271(5) Uani 1 1 d . . . . .
C5 C 0.5751(3) 0.42722(15) 0.29358(16) 0.0350(7) Uani 1 1 d . . . . .
H5 H 0.572079 0.377486 0.293001 0.042 Uiso 1 1 calc R U . . .
C6 C 0.4875(3) 0.4495(2) 0.3306(2) 0.0532(10) Uani 1 1 d . . . . .
H6A H 0.483191 0.498165 0.330121 0.064 Uiso 1 1 calc R U . . .
H6B H 0.506091 0.433890 0.372946 0.064 Uiso 1 1 calc R U . . .
H6C H 0.415872 0.430876 0.312806 0.064 Uiso 1 1 calc R U . . .
C7 C 0.5543(3) 0.44926(19) 0.22675(17) 0.0455(9) Uani 1 1 d . . . . .
H7A H 0.612460 0.431389 0.204875 0.055 Uiso 1 1 calc R U . . .
H7B H 0.554830 0.497974 0.224711 0.055 Uiso 1 1 calc R U . . .
H7C H 0.482135 0.432593 0.207653 0.055 Uiso 1 1 calc R U . . .
C8 C 0.6735(3) 0.57154(14) 0.30962(16) 0.0344(6) Uani 1 1 d . . . . .
H8A H 0.656368 0.572701 0.264784 0.041 Uiso 1 1 calc R U . . .
H8B H 0.720601 0.609538 0.323720 0.041 Uiso 1 1 calc R U . . .
H8C H 0.604561 0.573877 0.327687 0.041 Uiso 1 1 calc R U . . .
C9 C 0.9230(3) 0.55490(15) 0.36956(17) 0.0354(7) Uani 1 1 d . . . . .
H9A H 0.953849 0.552269 0.413055 0.042 Uiso 1 1 calc R U . . .
H9B H 0.887942 0.598417 0.361026 0.042 Uiso 1 1 calc R U . . .
H9C H 0.982400 0.549186 0.344315 0.042 Uiso 1 1 calc R U . . .
C10 C 0.9596(2) 0.40011(14) 0.38849(15) 0.0310(6) Uani 1 1 d . . . . .
H10 H 0.941885 0.351698 0.391028 0.037 Uiso 1 1 calc R U . . .
C11 C 1.0036(3) 0.42196(19) 0.45285(16) 0.0399(7) Uani 1 1 d . . . . .
H11A H 0.943556 0.421339 0.478131 0.048 Uiso 1 1 calc R U . . .
H11B H 1.033380 0.467176 0.451864 0.048 Uiso 1 1 calc R U . . .
H11C H 1.062430 0.391547 0.470385 0.048 Uiso 1 1 calc R U . . .
C12 C 1.0450(3) 0.4057(2) 0.34566(18) 0.0454(9) Uani 1 1 d . . . . .
H12A H 1.062796 0.452663 0.340220 0.055 Uiso 1 1 calc R U . . .
H12B H 1.015683 0.386285 0.305830 0.055 Uiso 1 1 calc R U . . .
H12C H 1.112033 0.381710 0.362996 0.055 Uiso 1 1 calc R U . . .
C13 C 0.9476(3) 0.22115(16) 0.21688(14) 0.0305(6) Uani 1 1 d . . . . .
C14 C 1.0034(2) 0.19008(16) 0.26590(14) 0.0299(6) Uani 1 1 d . . . . .
C15 C 0.7702(3) 0.29134(14) 0.20114(14) 0.0290(6) Uani 1 1 d . . . . .
H15 H 0.730184 0.316876 0.230251 0.035 Uiso 1 1 calc R U . . .
C16 C 0.8100(3) 0.34159(19) 0.15735(19) 0.0494(10) Uani 1 1 d . . . . .
H16A H 0.753173 0.375820 0.147141 0.059 Uiso 1 1 calc R U . . .
H16B H 0.823810 0.318866 0.119758 0.059 Uiso 1 1 calc R U . . .
H16C H 0.878493 0.362454 0.176924 0.059 Uiso 1 1 calc R U . . .
C17 C 0.6885(2) 0.24162(15) 0.16849(15) 0.0309(6) Uani 1 1 d . . . . .
H17A H 0.665300 0.210472 0.198511 0.037 Uiso 1 1 calc R U . . .
H17B H 0.723797 0.216942 0.138068 0.037 Uiso 1 1 calc R U . . .
H17C H 0.623630 0.265374 0.147840 0.037 Uiso 1 1 calc R U . . .
C18 C 0.9714(3) 0.21925(19) 0.15203(15) 0.0389(7) Uani 1 1 d . . . . .
H18A H 1.031339 0.187583 0.148731 0.047 Uiso 1 1 calc R U . . .
H18B H 0.993607 0.263653 0.139954 0.047 Uiso 1 1 calc R U . . .
H18C H 0.904768 0.205272 0.124919 0.047 Uiso 1 1 calc R U . . .
C19 C 1.1014(3) 0.14458(19) 0.26787(16) 0.0396(7) Uani 1 1 d . . . . .
H19A H 1.129976 0.146323 0.228451 0.048 Uiso 1 1 calc R U . . .
H19B H 1.078840 0.098933 0.275748 0.048 Uiso 1 1 calc R U . . .
H19C H 1.159259 0.158785 0.300713 0.048 Uiso 1 1 calc R U . . .
C20 C 0.9820(2) 0.18557(14) 0.38011(13) 0.0262(5) Uani 1 1 d . . . . .
H20 H 0.922982 0.202167 0.403542 0.031 Uiso 1 1 calc R U . . .
C21 C 1.0901(3) 0.21676(17) 0.40969(15) 0.0349(7) Uani 1 1 d . . . . .
H21A H 1.103948 0.204304 0.453136 0.042 Uiso 1 1 calc R U . . .
H21B H 1.084949 0.265302 0.406092 0.042 Uiso 1 1 calc R U . . .
H21C H 1.150992 0.200745 0.388881 0.042 Uiso 1 1 calc R U . . .
C22 C 0.9835(3) 0.11047(15) 0.38634(16) 0.0350(7) Uani 1 1 d . . . . .
H22A H 0.991626 0.098398 0.429881 0.042 Uiso 1 1 calc R U . . .
H22B H 1.045735 0.092315 0.367931 0.042 Uiso 1 1 calc R U . . .
H22C H 0.914013 0.092122 0.365237 0.042 Uiso 1 1 calc R U . . .
C23 C 0.7662(2) 0.33465(14) 0.53367(13) 0.0264(5) Uani 1 1 d . . . . .
C24 C 0.7557(3) 0.40303(15) 0.52240(15) 0.0316(6) Uani 1 1 d . . . . .
H24 H 0.747165 0.418709 0.481289 0.038 Uiso 1 1 calc R U . . .
C25 C 0.7575(3) 0.44830(16) 0.56988(18) 0.0382(7) Uani 1 1 d . . . . .
H25 H 0.748848 0.494443 0.561126 0.046 Uiso 1 1 calc R U . . .
C26 C 0.7719(3) 0.42658(19) 0.62991(18) 0.0427(8) Uani 1 1 d . . . . .
H26 H 0.772645 0.457641 0.662510 0.051 Uiso 1 1 calc R U . . .
C27 C 0.7851(3) 0.3595(2) 0.64242(16) 0.0428(8) Uani 1 1 d . . . . .
H27 H 0.797439 0.344350 0.683694 0.051 Uiso 1 1 calc R U . . .
C28 C 0.7804(3) 0.31458(17) 0.59471(14) 0.0340(6) Uani 1 1 d . . . . .
H28 H 0.787159 0.268441 0.603878 0.041 Uiso 1 1 calc R U . . .
C29 C 0.8257(2) 0.18887(14) 0.50373(13) 0.0276(5) Uani 1 1 d . . . . .
C30 C 0.9303(3) 0.19486(16) 0.53875(14) 0.0324(6) Uani 1 1 d . . . . .
H30 H 0.961146 0.237881 0.546990 0.039 Uiso 1 1 calc R U . . .
C31 C 0.9899(3) 0.13932(18) 0.56165(16) 0.0411(8) Uani 1 1 d . . . . .
H31 H 1.060568 0.144780 0.585379 0.049 Uiso 1 1 calc R U . . .
C32 C 0.9475(3) 0.07648(17) 0.55029(16) 0.0415(8) Uani 1 1 d . . . . .
H32 H 0.987847 0.038580 0.566663 0.050 Uiso 1 1 calc R U . . .
C33 C 0.8460(3) 0.06907(16) 0.51492(18) 0.0405(8) Uani 1 1 d . . . . .
H33 H 0.816905 0.025758 0.506031 0.049 Uiso 1 1 calc R U . . .
C34 C 0.7858(3) 0.12449(15) 0.49213(16) 0.0327(6) Uani 1 1 d . . . . .
H34 H 0.715623 0.118352 0.468048 0.039 Uiso 1 1 calc R U . . .
C35 C 0.4489(2) 0.30733(14) 0.47714(13) 0.0259(5) Uani 1 1 d . . . . .
C36 C 0.4779(3) 0.37289(16) 0.49029(18) 0.0386(7) Uani 1 1 d . . . . .
H36 H 0.548069 0.388430 0.482394 0.046 Uiso 1 1 calc R U . . .
C37 C 0.4074(3) 0.41662(17) 0.51467(19) 0.0440(8) Uani 1 1 d . . . . .
H37 H 0.430623 0.460989 0.524181 0.053 Uiso 1 1 calc R U . . .
C38 C 0.3054(3) 0.39627(18) 0.52501(16) 0.0384(7) Uani 1 1 d . . . . .
H38 H 0.256595 0.426574 0.540707 0.046 Uiso 1 1 calc R U . . .
C39 C 0.2733(3) 0.33133(17) 0.51255(14) 0.0334(6) Uani 1 1 d . . . . .
H39 H 0.202235 0.316759 0.519823 0.040 Uiso 1 1 calc R U . . .
C40 C 0.3445(2) 0.28728(16) 0.48947(14) 0.0296(6) Uani 1 1 d . . . . .
H40 H 0.321840 0.242467 0.481841 0.036 Uiso 1 1 calc R U . . .
C41 C 0.4968(3) 0.15914(14) 0.48011(14) 0.0291(6) Uani 1 1 d . . . . .
C42 C 0.5385(3) 0.13953(15) 0.53988(15) 0.0340(6) Uani 1 1 d . . . . .
H42 H 0.596679 0.164361 0.562469 0.041 Uiso 1 1 calc R U . . .
C43 C 0.4966(3) 0.08490(17) 0.56649(17) 0.0436(8) Uani 1 1 d . . . . .
H43 H 0.525533 0.072600 0.607262 0.052 Uiso 1 1 calc R U . . .
C44 C 0.4127(4) 0.04795(19) 0.5342(2) 0.0525(10) Uani 1 1 d . . . . .
H44 H 0.384034 0.010137 0.552543 0.063 Uiso 1 1 calc R U . . .
C45 C 0.3708(4) 0.06614(19) 0.4751(2) 0.0523(10) Uani 1 1 d . . . . .
H45 H 0.312698 0.041048 0.452695 0.063 Uiso 1 1 calc R U . . .
C46 C 0.4137(3) 0.12139(17) 0.44844(17) 0.0390(7) Uani 1 1 d . . . . .
H46 H 0.385027 0.133258 0.407513 0.047 Uiso 1 1 calc R U . . .
C47 C 0.4167(2) 0.27522(14) 0.28641(13) 0.0270(5) Uani 1 1 d . . . . .
C48 C 0.4141(3) 0.29869(16) 0.22706(14) 0.0318(6) Uani 1 1 d . . . . .
H48 H 0.479724 0.296539 0.208416 0.038 Uiso 1 1 calc R U . . .
C49 C 0.3191(3) 0.32526(16) 0.19382(15) 0.0345(6) Uani 1 1 d . . . . .
H49 H 0.320573 0.342728 0.153835 0.041 Uiso 1 1 calc R U . . .
C50 C 0.2234(3) 0.32593(18) 0.21945(17) 0.0390(7) Uani 1 1 d . . . . .
H50 H 0.157892 0.344476 0.197511 0.047 Uiso 1 1 calc R U . . .
C51 C 0.2219(3) 0.29955(19) 0.27739(17) 0.0407(7) Uani 1 1 d . . . . .
H51 H 0.154497 0.297863 0.294313 0.049 Uiso 1 1 calc R U . . .
C52 C 0.3183(3) 0.27564(17) 0.31078(16) 0.0358(7) Uani 1 1 d . . . . .
H52 H 0.316790 0.259231 0.351145 0.043 Uiso 1 1 calc R U . . .
C53 C 0.5547(3) 0.14646(14) 0.31457(13) 0.0289(6) Uani 1 1 d . . . . .
C54 C 0.6525(3) 0.11038(17) 0.32527(17) 0.0415(8) Uani 1 1 d . . . . .
H54 H 0.719639 0.132598 0.340018 0.050 Uiso 1 1 calc R U . . .
C55 C 0.6535(4) 0.04188(18) 0.3147(2) 0.0537(10) Uani 1 1 d . . . . .
H55 H 0.721010 0.017856 0.322683 0.064 Uiso 1 1 calc R U . . .
C56 C 0.5579(4) 0.00928(17) 0.29283(17) 0.0564(12) Uani 1 1 d . . . . .
H56 H 0.559110 -0.037250 0.285314 0.068 Uiso 1 1 calc R U . . .
C57 C 0.4602(4) 0.04383(18) 0.28175(19) 0.0585(12) Uani 1 1 d . . . . .
H57 H 0.393505 0.021338 0.266484 0.070 Uiso 1 1 calc R U . . .
C58 C 0.4592(3) 0.11182(16) 0.29297(16) 0.0423(8) Uani 1 1 d . . . . .
H58 H 0.390948 0.135219 0.285616 0.051 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 C23 1.980(3) . ?
Ge1 C29 1.987(3) . ?
Ge1 Ge2 2.4781(4) . ?
Ge1 Fe1 2.5712(5) . ?
Ge2 C41 1.970(3) . ?
Ge2 C35 1.976(3) . ?
Ge2 Ge3 2.4763(4) . ?
Ge3 C53 1.980(3) . ?
Ge3 C47 1.983(3) . ?
Ge3 Fe1 2.5557(5) . ?
Fe1 C1 2.114(3) . ?
Fe1 C2 2.128(3) . ?
N1 C1 1.355(4) . ?
N1 C4 1.388(3) . ?
N1 C10 1.471(4) . ?
N2 C1 1.355(3) . ?
N2 C3 1.389(3) . ?
N2 C5 1.470(4) . ?
N3 C2 1.347(4) . ?
N3 C14 1.400(4) . ?
N3 C20 1.468(4) . ?
N4 C2 1.362(4) . ?
N4 C13 1.395(4) . ?
N4 C15 1.471(4) . ?
C3 C4 1.349(4) . ?
C3 C8 1.491(4) . ?
C4 C9 1.493(4) . ?
C5 C6 1.499(5) . ?
C5 C7 1.523(5) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.503(5) . ?
C10 C11 1.508(5) . ?
C10 H10 1.0000 . ?
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 C14 1.346(4) . ?
C13 C18 1.496(4) . ?
C14 C19 1.501(4) . ?
C15 C17 1.520(4) . ?
C15 C16 1.521(4) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.515(4) . ?
C20 C21 1.522(4) . ?
C20 H20 1.0000 . ?
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 C28 1.390(4) . ?
C23 C24 1.399(4) . ?
C24 C25 1.383(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.394(4) . ?
C29 C30 1.401(4) . ?
C30 C31 1.388(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.374(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.376(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.384(4) . ?
C35 C40 1.399(4) . ?
C36 C37 1.389(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.359(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.379(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.385(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.376(4) . ?
C41 C42 1.399(4) . ?
C42 C43 1.376(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.379(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.378(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.382(4) . ?
C47 C48 1.385(4) . ?
C48 C49 1.389(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.366(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.383(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.383(5) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C58 1.384(5) . ?
C53 C54 1.388(5) . ?
C54 C55 1.396(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.365(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.373(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.389(5) . ?
C57 H57 0.9500 . ?
C58 H58 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
C23 Ge1 C29 103.29(12) . . ?
C23 Ge1 Ge2 106.68(8) . . ?
C29 Ge1 Ge2 107.57(9) . . ?
C23 Ge1 Fe1 126.14(9) . . ?
C29 Ge1 Fe1 119.74(8) . . ?
Ge2 Ge1 Fe1 90.484(15) . . ?
C41 Ge2 C35 100.48(12) . . ?
C41 Ge2 Ge3 116.71(9) . . ?
C35 Ge2 Ge3 117.36(8) . . ?
C41 Ge2 Ge1 118.05(9) . . ?
C35 Ge2 Ge1 115.26(8) . . ?
Ge3 Ge2 Ge1 90.177(14) . . ?
C53 Ge3 C47 103.04(12) . . ?
C53 Ge3 Ge2 101.81(8) . . ?
C47 Ge3 Ge2 111.72(9) . . ?
C53 Ge3 Fe1 114.12(9) . . ?
C47 Ge3 Fe1 131.28(8) . . ?
Ge2 Ge3 Fe1 90.887(15) . . ?
C1 Fe1 C2 108.62(11) . . ?
C1 Fe1 Ge3 117.60(8) . . ?
C2 Fe1 Ge3 113.76(7) . . ?
C1 Fe1 Ge1 106.91(8) . . ?
C2 Fe1 Ge1 122.62(7) . . ?
Ge3 Fe1 Ge1 86.370(15) . . ?
C1 N1 C4 111.5(2) . . ?
C1 N1 C10 121.3(2) . . ?
C4 N1 C10 127.1(2) . . ?
C1 N2 C3 111.0(2) . . ?
C1 N2 C5 122.0(2) . . ?
C3 N2 C5 126.9(2) . . ?
C2 N3 C14 111.3(2) . . ?
C2 N3 C20 121.9(2) . . ?
C14 N3 C20 126.8(2) . . ?
C2 N4 C13 111.1(2) . . ?
C2 N4 C15 121.2(2) . . ?
C13 N4 C15 127.2(2) . . ?
N1 C1 N2 104.3(2) . . ?
N1 C1 Fe1 124.04(19) . . ?
N2 C1 Fe1 131.5(2) . . ?
N3 C2 N4 104.5(2) . . ?
N3 C2 Fe1 131.6(2) . . ?
N4 C2 Fe1 123.9(2) . . ?
C4 C3 N2 106.9(2) . . ?
C4 C3 C8 127.5(3) . . ?
N2 C3 C8 125.6(3) . . ?
C3 C4 N1 106.2(2) . . ?
C3 C4 C9 127.4(3) . . ?
N1 C4 C9 126.4(3) . . ?
N2 C5 C6 113.1(3) . . ?
N2 C5 C7 111.0(3) . . ?
C6 C5 C7 113.7(3) . . ?
N2 C5 H5 106.1 . . ?
C6 C5 H5 106.1 . . ?
C7 C5 H5 106.1 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C12 111.4(3) . . ?
N1 C10 C11 113.3(3) . . ?
C12 C10 C11 112.4(3) . . ?
N1 C10 H10 106.4 . . ?
C12 C10 H10 106.4 . . ?
C11 C10 H10 106.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N4 106.5(3) . . ?
C14 C13 C18 127.5(3) . . ?
N4 C13 C18 126.0(3) . . ?
C13 C14 N3 106.6(3) . . ?
C13 C14 C19 128.1(3) . . ?
N3 C14 C19 125.3(3) . . ?
N4 C15 C17 110.3(2) . . ?
N4 C15 C16 112.5(3) . . ?
C17 C15 C16 112.5(3) . . ?
N4 C15 H15 107.0 . . ?
C17 C15 H15 107.0 . . ?
C16 C15 H15 107.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 C22 112.7(2) . . ?
N3 C20 C21 112.0(2) . . ?
C22 C20 C21 111.9(3) . . ?
N3 C20 H20 106.6 . . ?
C22 C20 H20 106.6 . . ?
C21 C20 H20 106.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 116.9(3) . . ?
C28 C23 Ge1 121.2(2) . . ?
C24 C23 Ge1 121.7(2) . . ?
C25 C24 C23 121.4(3) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 119.7(3) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 119.7(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C23 122.1(3) . . ?
C27 C28 H28 118.9 . . ?
C23 C28 H28 118.9 . . ?
C34 C29 C30 116.7(3) . . ?
C34 C29 Ge1 122.7(2) . . ?
C30 C29 Ge1 120.4(2) . . ?
C31 C30 C29 121.4(3) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C32 C31 C30 120.5(3) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 119.3(3) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C32 C33 C34 120.5(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C29 121.6(3) . . ?
C33 C34 H34 119.2 . . ?
C29 C34 H34 119.2 . . ?
C36 C35 C40 116.5(3) . . ?
C36 C35 Ge2 123.7(2) . . ?
C40 C35 Ge2 119.8(2) . . ?
C35 C36 C37 121.9(3) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 H36 119.0 . . ?
C38 C37 C36 120.4(3) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C39 119.5(3) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C38 C39 C40 120.2(3) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C39 C40 C35 121.5(3) . . ?
C39 C40 H40 119.3 . . ?
C35 C40 H40 119.3 . . ?
C46 C41 C42 117.8(3) . . ?
C46 C41 Ge2 121.4(2) . . ?
C42 C41 Ge2 120.6(2) . . ?
C43 C42 C41 121.1(3) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C42 C43 C44 120.2(4) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C45 C44 C43 119.7(3) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 119.8(4) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C41 C46 C45 121.3(4) . . ?
C41 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C52 C47 C48 117.2(3) . . ?
C52 C47 Ge3 122.0(2) . . ?
C48 C47 Ge3 120.8(2) . . ?
C47 C48 C49 122.3(3) . . ?
C47 C48 H48 118.8 . . ?
C49 C48 H48 118.8 . . ?
C50 C49 C48 119.1(3) . . ?
C50 C49 H49 120.5 . . ?
C48 C49 H49 120.5 . . ?
C49 C50 C51 119.9(3) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 H50 120.1 . . ?
C52 C51 C50 120.3(3) . . ?
C52 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C47 C52 C51 121.1(3) . . ?
C47 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C58 C53 C54 117.3(3) . . ?
C58 C53 Ge3 123.3(2) . . ?
C54 C53 Ge3 119.3(2) . . ?
C53 C54 C55 120.9(4) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 H54 119.5 . . ?
C56 C55 C54 120.3(4) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C55 C56 C57 119.9(3) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 C58 119.7(4) . . ?
C56 C57 H57 120.2 . . ?
C58 C57 H57 120.2 . . ?
C53 C58 C57 121.9(4) . . ?
C53 C58 H58 119.1 . . ?
C57 C58 H58 119.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 N2 0.1(3) . . . . ?
C10 N1 C1 N2 -178.0(3) . . . . ?
C4 N1 C1 Fe1 -176.7(2) . . . . ?
C10 N1 C1 Fe1 5.2(4) . . . . ?
C3 N2 C1 N1 -0.4(3) . . . . ?
C5 N2 C1 N1 177.8(3) . . . . ?
C3 N2 C1 Fe1 176.1(2) . . . . ?
C5 N2 C1 Fe1 -5.7(4) . . . . ?
C14 N3 C2 N4 -0.5(3) . . . . ?
C20 N3 C2 N4 -179.4(2) . . . . ?
C14 N3 C2 Fe1 -179.4(2) . . . . ?
C20 N3 C2 Fe1 1.7(4) . . . . ?
C13 N4 C2 N3 0.1(3) . . . . ?
C15 N4 C2 N3 172.7(2) . . . . ?
C13 N4 C2 Fe1 179.12(19) . . . . ?
C15 N4 C2 Fe1 -8.2(3) . . . . ?
C1 N2 C3 C4 0.5(3) . . . . ?
C5 N2 C3 C4 -177.6(3) . . . . ?
C1 N2 C3 C8 179.1(3) . . . . ?
C5 N2 C3 C8 1.0(5) . . . . ?
N2 C3 C4 N1 -0.4(3) . . . . ?
C8 C3 C4 N1 -178.9(3) . . . . ?
N2 C3 C4 C9 177.7(3) . . . . ?
C8 C3 C4 C9 -0.8(5) . . . . ?
C1 N1 C4 C3 0.2(3) . . . . ?
C10 N1 C4 C3 178.2(3) . . . . ?
C1 N1 C4 C9 -177.9(3) . . . . ?
C10 N1 C4 C9 0.0(5) . . . . ?
C1 N2 C5 C6 113.7(3) . . . . ?
C3 N2 C5 C6 -68.4(4) . . . . ?
C1 N2 C5 C7 -117.1(3) . . . . ?
C3 N2 C5 C7 60.8(4) . . . . ?
C1 N1 C10 C12 109.4(3) . . . . ?
C4 N1 C10 C12 -68.4(4) . . . . ?
C1 N1 C10 C11 -122.7(3) . . . . ?
C4 N1 C10 C11 59.6(4) . . . . ?
C2 N4 C13 C14 0.4(3) . . . . ?
C15 N4 C13 C14 -171.7(3) . . . . ?
C2 N4 C13 C18 -179.4(3) . . . . ?
C15 N4 C13 C18 8.5(5) . . . . ?
N4 C13 C14 N3 -0.6(3) . . . . ?
C18 C13 C14 N3 179.1(3) . . . . ?
N4 C13 C14 C19 178.6(3) . . . . ?
C18 C13 C14 C19 -1.6(5) . . . . ?
C2 N3 C14 C13 0.7(3) . . . . ?
C20 N3 C14 C13 179.5(3) . . . . ?
C2 N3 C14 C19 -178.6(3) . . . . ?
C20 N3 C14 C19 0.2(5) . . . . ?
C2 N4 C15 C17 -99.3(3) . . . . ?
C13 N4 C15 C17 72.1(4) . . . . ?
C2 N4 C15 C16 134.1(3) . . . . ?
C13 N4 C15 C16 -54.5(4) . . . . ?
C2 N3 C20 C22 122.4(3) . . . . ?
C14 N3 C20 C22 -56.3(4) . . . . ?
C2 N3 C20 C21 -110.4(3) . . . . ?
C14 N3 C20 C21 70.9(4) . . . . ?
C28 C23 C24 C25 -1.1(4) . . . . ?
Ge1 C23 C24 C25 173.5(2) . . . . ?
C23 C24 C25 C26 1.2(5) . . . . ?
C24 C25 C26 C27 0.4(5) . . . . ?
C25 C26 C27 C28 -2.0(5) . . . . ?
C26 C27 C28 C23 2.1(5) . . . . ?
C24 C23 C28 C27 -0.5(5) . . . . ?
Ge1 C23 C28 C27 -175.1(3) . . . . ?
C34 C29 C30 C31 -1.2(5) . . . . ?
Ge1 C29 C30 C31 -175.1(3) . . . . ?
C29 C30 C31 C32 0.2(5) . . . . ?
C30 C31 C32 C33 1.2(5) . . . . ?
C31 C32 C33 C34 -1.5(5) . . . . ?
C32 C33 C34 C29 0.4(5) . . . . ?
C30 C29 C34 C33 0.9(5) . . . . ?
Ge1 C29 C34 C33 174.6(2) . . . . ?
C40 C35 C36 C37 0.2(5) . . . . ?
Ge2 C35 C36 C37 -177.5(3) . . . . ?
C35 C36 C37 C38 -1.7(6) . . . . ?
C36 C37 C38 C39 1.6(6) . . . . ?
C37 C38 C39 C40 -0.2(5) . . . . ?
C38 C39 C40 C35 -1.2(5) . . . . ?
C36 C35 C40 C39 1.2(4) . . . . ?
Ge2 C35 C40 C39 179.0(2) . . . . ?
C46 C41 C42 C43 -1.0(5) . . . . ?
Ge2 C41 C42 C43 174.3(2) . . . . ?
C41 C42 C43 C44 0.6(5) . . . . ?
C42 C43 C44 C45 -0.2(6) . . . . ?
C43 C44 C45 C46 0.4(6) . . . . ?
C42 C41 C46 C45 1.2(5) . . . . ?
Ge2 C41 C46 C45 -174.2(3) . . . . ?
C44 C45 C46 C41 -0.9(6) . . . . ?
C52 C47 C48 C49 3.6(5) . . . . ?
Ge3 C47 C48 C49 -176.3(2) . . . . ?
C47 C48 C49 C50 -2.7(5) . . . . ?
C48 C49 C50 C51 -0.8(5) . . . . ?
C49 C50 C51 C52 3.4(5) . . . . ?
C48 C47 C52 C51 -1.0(5) . . . . ?
Ge3 C47 C52 C51 178.9(3) . . . . ?
C50 C51 C52 C47 -2.4(5) . . . . ?
C58 C53 C54 C55 -0.1(5) . . . . ?
Ge3 C53 C54 C55 177.4(3) . . . . ?
C53 C54 C55 C56 0.7(6) . . . . ?
C54 C55 C56 C57 -0.6(6) . . . . ?
C55 C56 C57 C58 -0.1(6) . . . . ?
C54 C53 C58 C57 -0.6(5) . . . . ?
Ge3 C53 C58 C57 -178.0(3) . . . . ?
C56 C57 C58 C53 0.7(6) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
