# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 1875502'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;CNRS
France
;
_audit_update_record             
;
2018-10-26 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C25 H46 Cl2 Fe Ge2 N4 O3'
_chemical_formula_sum            'C25 H46 Cl2 Fe Ge2 N4 O3'
_chemical_formula_weight         722.63
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_Int_Tables_number      18
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.1361(5)
_cell_length_b                   15.7091(8)
_cell_length_c                   9.5057(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1662.91(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9780
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      35.55

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             744
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_correction_T_min  0.6575
_exptl_absorpt_correction_T_max  0.7471

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_monochromator  triumph
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_number            78732
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.102
_diffrn_reflns_theta_max         32.577
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     1
_reflns_Friedel_coverage         0.78
_reflns_number_total             6060
_reflns_number_gt                5739
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       APEX2
_computing_cell_refinement       'APEX2 and SAINT'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0197P)²+0.3454P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6060
_refine_ls_number_parameters     177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0184
_refine_ls_wR_factor_ref         0.0438
_refine_ls_wR_factor_gt          0.0423
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.089(7)
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.053

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.42677(16) 0.58473(12) 0.70147(19) 0.0272(3) Uani 1 1 d . . . . .
C2 C 0.5 0.5 0.4263(3) 0.0244(4) Uani 1 2 d S T P . .
C3 C 0.28494(14) 0.28572(10) 0.72939(16) 0.0186(3) Uani 1 1 d . . . . .
C4 C 0.26886(16) 0.20002(10) 0.80302(19) 0.0248(3) Uani 1 1 d . . . . .
C5 C 0.14451(18) 0.19563(12) 0.8731(2) 0.0366(4) Uani 1 1 d . . . . .
H5A H 0.135869 0.242956 0.939505 0.055 Uiso 1 1 calc R U . . .
H5B H 0.136456 0.14154 0.923589 0.055 Uiso 1 1 calc R U . . .
H5C H 0.08198 0.199601 0.800854 0.055 Uiso 1 1 calc R U . . .
C6 C 0.3700(2) 0.19161(13) 0.9126(2) 0.0406(5) Uani 1 1 d . . . . .
H6A H 0.448 0.192372 0.864844 0.061 Uiso 1 1 calc R U . . .
H6B H 0.36084 0.13785 0.963831 0.061 Uiso 1 1 calc R U . . .
H6C H 0.365639 0.239252 0.979001 0.061 Uiso 1 1 calc R U . . .
C7 C 0.2768(2) 0.12278(12) 0.7047(2) 0.0402(5) Uani 1 1 d . . . . .
H7A H 0.213897 0.126702 0.632886 0.06 Uiso 1 1 calc R U . . .
H7B H 0.265892 0.070447 0.759338 0.06 Uiso 1 1 calc R U . . .
H7C H 0.355695 0.121845 0.659036 0.06 Uiso 1 1 calc R U . . .
C8 C 0.25103(18) 0.38523(12) 0.94019(19) 0.0279(3) Uani 1 1 d . . . . .
H8 H 0.238614 0.332397 0.997031 0.033 Uiso 1 1 calc R U . . .
C9 C 0.1357(2) 0.43726(18) 0.9420(3) 0.0525(6) Uani 1 1 d . . . . .
H9A H 0.148186 0.490553 0.890452 0.079 Uiso 1 1 calc R U . . .
H9B H 0.113569 0.450074 1.039528 0.079 Uiso 1 1 calc R U . . .
H9C H 0.071146 0.404655 0.897263 0.079 Uiso 1 1 calc R U . . .
C10 C 0.3546(2) 0.43537(15) 1.0031(2) 0.0406(5) Uani 1 1 d . . . . .
H10A H 0.42783 0.400817 1.000109 0.061 Uiso 1 1 calc R U . . .
H10B H 0.335923 0.449964 1.100874 0.061 Uiso 1 1 calc R U . . .
H10C H 0.366875 0.487678 0.948742 0.061 Uiso 1 1 calc R U . . .
C11 C 0.34325(19) 0.24948(11) 0.47216(18) 0.0298(4) Uani 1 1 d . . . . .
H11 H 0.296975 0.194956 0.475177 0.036 Uiso 1 1 calc R U . . .
C12 C 0.4773(2) 0.22942(16) 0.4749(3) 0.0449(5) Uani 1 1 d . . . . .
H12A H 0.52318 0.282464 0.467481 0.067 Uiso 1 1 calc R U . . .
H12B H 0.497358 0.192193 0.395558 0.067 Uiso 1 1 calc R U . . .
H12C H 0.497428 0.200723 0.563322 0.067 Uiso 1 1 calc R U . . .
C13 C 0.3090(2) 0.29837(16) 0.33979(19) 0.0423(5) Uani 1 1 d . . . . .
H13A H 0.223237 0.312112 0.3425 0.063 Uiso 1 1 calc R U . . .
H13B H 0.326051 0.263334 0.256842 0.063 Uiso 1 1 calc R U . . .
H13C H 0.35583 0.351118 0.334819 0.063 Uiso 1 1 calc R U . . .
N1 N 0.27955(13) 0.36100(9) 0.79509(15) 0.0216(3) Uani 1 1 d . . . . .
N2 N 0.30959(13) 0.30203(8) 0.59407(14) 0.0217(3) Uani 1 1 d . . . . .
O1 O 0.38011(17) 0.64014(11) 0.76018(19) 0.0469(4) Uani 1 1 d . . . . .
O2 O 0.5 0.5 0.3052(2) 0.0389(5) Uani 1 2 d S T P . .
Cl1 Cl 0.15739(5) 0.47447(4) 0.55724(8) 0.05029(15) Uani 1 1 d . . . . .
Fe1 Fe 0.5 0.5 0.61327(3) 0.01761(6) Uani 1 2 d S T P . .
Ge1 Ge 0.32959(2) 0.42364(2) 0.62920(2) 0.01953(4) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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
C1 O1 1.157(2) . ?
C1 Fe1 1.7719(18) . ?
C2 O2 1.151(3) . ?
C2 Fe1 1.778(2) . ?
C3 N1 1.339(2) . ?
C3 N2 1.340(2) . ?
C3 C4 1.528(2) . ?
C4 C7 1.534(3) . ?
C4 C5 1.538(3) . ?
C4 C6 1.540(3) . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 N1 1.466(2) . ?
C8 C10 1.519(3) . ?
C8 C9 1.522(3) . ?
C8 H8 1 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 N2 1.471(2) . ?
C11 C13 1.523(3) . ?
C11 C12 1.526(3) . ?
C11 H11 1 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
N1 Ge1 1.9405(14) . ?
N2 Ge1 1.9521(13) . ?
Cl1 Ge1 2.1869(5) . ?
Fe1 Ge1 2.25010(18) 2_665 ?
Fe1 Ge1 2.25012(18) . ?

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
O1 C1 Fe1 179.17(19) . . ?
O2 C2 Fe1 180 . . ?
N1 C3 N2 106.74(13) . . ?
N1 C3 C4 124.01(14) . . ?
N2 C3 C4 129.22(14) . . ?
C3 C4 C7 114.27(15) . . ?
C3 C4 C5 110.09(14) . . ?
C7 C4 C5 106.28(16) . . ?
C3 C4 C6 107.44(14) . . ?
C7 C4 C6 107.58(17) . . ?
C5 C4 C6 111.20(17) . . ?
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 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C10 109.90(15) . . ?
N1 C8 C9 109.45(17) . . ?
C10 C8 C9 110.95(17) . . ?
N1 C8 H8 108.8 . . ?
C10 C8 H8 108.8 . . ?
C9 C8 H8 108.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C13 107.71(16) . . ?
N2 C11 C12 110.60(16) . . ?
C13 C11 C12 111.28(18) . . ?
N2 C11 H11 109.1 . . ?
C13 C11 H11 109.1 . . ?
C12 C11 H11 109.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C3 N1 C8 132.71(14) . . ?
C3 N1 Ge1 93.21(10) . . ?
C8 N1 Ge1 134.04(11) . . ?
C3 N2 C11 134.50(14) . . ?
C3 N2 Ge1 92.65(10) . . ?
C11 N2 Ge1 130.90(11) . . ?
C1 Fe1 C1 123.52(12) . 2_665 ?
C1 Fe1 C2 118.24(6) . . ?
C1 Fe1 C2 118.24(6) 2_665 . ?
C1 Fe1 Ge1 87.47(6) . 2_665 ?
C1 Fe1 Ge1 88.88(6) 2_665 2_665 ?
C2 Fe1 Ge1 93.859(9) . 2_665 ?
C1 Fe1 Ge1 88.88(6) . . ?
C1 Fe1 Ge1 87.47(6) 2_665 . ?
C2 Fe1 Ge1 93.859(9) . . ?
Ge1 Fe1 Ge1 172.282(18) 2_665 . ?
N1 Ge1 N2 67.04(6) . . ?
N1 Ge1 Cl1 100.81(5) . . ?
N2 Ge1 Cl1 101.76(5) . . ?
N1 Ge1 Fe1 124.56(5) . . ?
N2 Ge1 Fe1 127.33(4) . . ?
Cl1 Ge1 Fe1 121.588(16) . . ?

####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 1875503'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;CNRS
France
;
_audit_update_record             
;
2018-10-26 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C31 H64 Cl Fe Ge2 N5 O3 Si2, 0.5(C5 H12)'
_chemical_formula_sum            'C33.50 H70 Cl Fe Ge2 N5 O3 Si2'
_chemical_formula_weight         883.65
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_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                   44.814(2)
_cell_length_b                   9.9093(4)
_cell_length_c                   21.2706(10)
_cell_angle_alpha                90
_cell_angle_beta                 107.296(2)
_cell_angle_gamma                90
_cell_volume                     9018.6(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9904
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      21.75

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3720
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_correction_T_min  0.6603
_exptl_absorpt_correction_T_max  0.7454

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX II Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_number            104234
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.51
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             8212
_reflns_number_gt                6052
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       APEX2
_computing_cell_refinement       'APEX2 and SAINT'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0607P)²+5.6074P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8212
_refine_ls_number_parameters     474
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.1158
_refine_ls_wR_factor_gt          0.1026
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.49
_refine_diff_density_rms         0.096

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.67832(9) 0.4088(4) 0.7041(2) 0.0382(9) Uani 1 1 d . . . . .
C2 C 0.63707(10) 0.2128(4) 0.6055(2) 0.0475(10) Uani 1 1 d . . . . .
C3 C 0.64976(9) 0.5049(4) 0.5644(2) 0.0393(9) Uani 1 1 d . . . . .
C4 C 0.70922(8) 0.0703(4) 0.56890(18) 0.0349(9) Uani 1 1 d . . . . .
C5 C 0.71617(10) -0.0781(4) 0.5580(2) 0.0440(10) Uani 1 1 d . . . . .
C6 C 0.75193(10) -0.0977(5) 0.5755(3) 0.0639(13) Uani 1 1 d . . . . .
H6A H 0.7598 -0.05 0.5433 0.096 Uiso 1 1 calc R U . . .
H6B H 0.7567 -0.1941 0.5746 0.096 Uiso 1 1 calc R U . . .
H6C H 0.762 -0.0615 0.6196 0.096 Uiso 1 1 calc R U . . .
C7 C 0.70195(12) -0.1277(4) 0.4871(2) 0.0637(13) Uani 1 1 d . . . . .
H7A H 0.6792 -0.1152 0.4739 0.096 Uiso 1 1 calc R U . . .
H7B H 0.7068 -0.2236 0.4844 0.096 Uiso 1 1 calc R U . . .
H7C H 0.7108 -0.0759 0.4576 0.096 Uiso 1 1 calc R U . . .
C8 C 0.70197(11) -0.1662(4) 0.6014(2) 0.0559(12) Uani 1 1 d . . . . .
H8A H 0.7127 -0.1477 0.6479 0.084 Uiso 1 1 calc R U . . .
H8B H 0.7045 -0.2617 0.5921 0.084 Uiso 1 1 calc R U . . .
H8C H 0.6797 -0.1453 0.5918 0.084 Uiso 1 1 calc R U . . .
C9 C 0.73525(9) 0.0855(4) 0.69465(19) 0.0398(9) Uani 1 1 d . . . . .
H9 H 0.7454 -0.003 0.6912 0.048 Uiso 1 1 calc R U . . .
C10 C 0.76043(11) 0.1876(5) 0.7245(2) 0.0648(14) Uani 1 1 d . . . . .
H10A H 0.7741 0.1972 0.6964 0.097 Uiso 1 1 calc R U . . .
H10B H 0.7728 0.1571 0.7683 0.097 Uiso 1 1 calc R U . . .
H10C H 0.7508 0.2749 0.7282 0.097 Uiso 1 1 calc R U . . .
C11 C 0.71358(11) 0.0670(5) 0.7371(2) 0.0578(12) Uani 1 1 d . . . . .
H11A H 0.7051 0.1547 0.7443 0.087 Uiso 1 1 calc R U . . .
H11B H 0.7253 0.0278 0.7796 0.087 Uiso 1 1 calc R U . . .
H11C H 0.6964 0.0064 0.7147 0.087 Uiso 1 1 calc R U . . .
C12 C 0.67900(11) 0.1644(5) 0.4547(2) 0.0558(12) Uani 1 1 d . . . . .
H12 H 0.6878 0.0888 0.4347 0.067 Uiso 1 1 calc R U . . .
C13 C 0.68810(18) 0.2964(6) 0.4299(3) 0.107(2) Uani 1 1 d . . . . .
H13A H 0.6804 0.3716 0.4507 0.16 Uiso 1 1 calc R U . . .
H13B H 0.6789 0.3014 0.382 0.16 Uiso 1 1 calc R U . . .
H13C H 0.7109 0.3016 0.4408 0.16 Uiso 1 1 calc R U . . .
C14 C 0.64450(13) 0.1444(9) 0.4389(3) 0.120(3) Uani 1 1 d . . . . .
H14A H 0.6403 0.069 0.4648 0.18 Uiso 1 1 calc R U . . .
H14B H 0.6357 0.1244 0.3919 0.18 Uiso 1 1 calc R U . . .
H14C H 0.6349 0.2268 0.4496 0.18 Uiso 1 1 calc R U . . .
C15 C 0.58143(8) 0.6411(4) 0.57906(18) 0.0350(9) Uani 1 1 d . . . . .
C16 C 0.56829(10) 0.7635(4) 0.5347(2) 0.0477(10) Uani 1 1 d . . . . .
C17 C 0.54090(11) 0.7279(5) 0.4728(2) 0.0688(15) Uani 1 1 d . . . . .
H17A H 0.533 0.8106 0.4482 0.103 Uiso 1 1 calc R U . . .
H17B H 0.5241 0.6848 0.4863 0.103 Uiso 1 1 calc R U . . .
H17C H 0.5483 0.666 0.4448 0.103 Uiso 1 1 calc R U . . .
C18 C 0.55516(12) 0.8713(5) 0.5725(2) 0.0655(13) Uani 1 1 d . . . . .
H18A H 0.5721 0.9047 0.61 0.098 Uiso 1 1 calc R U . . .
H18B H 0.5388 0.8306 0.5885 0.098 Uiso 1 1 calc R U . . .
H18C H 0.5463 0.9464 0.5429 0.098 Uiso 1 1 calc R U . . .
C19 C 0.59510(10) 0.8241(4) 0.5125(2) 0.0531(11) Uani 1 1 d . . . . .
H19A H 0.6123 0.8498 0.5512 0.08 Uiso 1 1 calc R U . . .
H19B H 0.5876 0.904 0.4853 0.08 Uiso 1 1 calc R U . . .
H19C H 0.6025 0.757 0.4867 0.08 Uiso 1 1 calc R U . . .
C20 C 0.55950(9) 0.4334(4) 0.50570(19) 0.0454(10) Uani 1 1 d . . . . .
H20 H 0.5393 0.48 0.4841 0.055 Uiso 1 1 calc R U . . .
C21 C 0.55258(11) 0.2925(4) 0.5263(2) 0.0552(12) Uani 1 1 d . . . . .
H21A H 0.5723 0.2445 0.5461 0.083 Uiso 1 1 calc R U . . .
H21B H 0.5401 0.2428 0.4876 0.083 Uiso 1 1 calc R U . . .
H21C H 0.541 0.2995 0.5586 0.083 Uiso 1 1 calc R U . . .
C22 C 0.57833(11) 0.4254(5) 0.4569(2) 0.0576(12) Uani 1 1 d . . . . .
H22A H 0.5844 0.5166 0.4476 0.086 Uiso 1 1 calc R U . . .
H22B H 0.5656 0.3836 0.416 0.086 Uiso 1 1 calc R U . . .
H22C H 0.5971 0.371 0.4758 0.086 Uiso 1 1 calc R U . . .
C23 C 0.61588(9) 0.7642(4) 0.68050(18) 0.0369(9) Uani 1 1 d . . . . .
H23 H 0.613 0.8471 0.6525 0.044 Uiso 1 1 calc R U . . .
C24 C 0.60034(11) 0.7848(4) 0.7341(2) 0.0543(11) Uani 1 1 d . . . . .
H24A H 0.578 0.8031 0.714 0.081 Uiso 1 1 calc R U . . .
H24B H 0.6101 0.8615 0.7618 0.081 Uiso 1 1 calc R U . . .
H24C H 0.6028 0.7032 0.7612 0.081 Uiso 1 1 calc R U . . .
C25 C 0.65052(9) 0.7377(4) 0.7108(2) 0.0473(10) Uani 1 1 d . . . . .
H25A H 0.6534 0.6594 0.7402 0.071 Uiso 1 1 calc R U . . .
H25B H 0.6604 0.817 0.7359 0.071 Uiso 1 1 calc R U . . .
H25C H 0.6601 0.7195 0.6758 0.071 Uiso 1 1 calc R U . . .
C26 C 0.63654(11) 0.4169(5) 0.8335(2) 0.0649(13) Uani 1 1 d . . . . .
H26A H 0.6518 0.4573 0.8142 0.097 Uiso 1 1 calc R U . . .
H26B H 0.6476 0.3687 0.8739 0.097 Uiso 1 1 calc R U . . .
H26C H 0.6235 0.4881 0.8437 0.097 Uiso 1 1 calc R U . . .
C27 C 0.63560(11) 0.1579(5) 0.7567(2) 0.0618(13) Uani 1 1 d . . . . .
H27A H 0.6229 0.103 0.7202 0.093 Uiso 1 1 calc R U . . .
H27B H 0.6432 0.1013 0.7961 0.093 Uiso 1 1 calc R U . . .
H27C H 0.6534 0.1957 0.7449 0.093 Uiso 1 1 calc R U . . .
C28 C 0.58733(12) 0.2033(5) 0.8178(2) 0.0709(15) Uani 1 1 d . . . . .
H28A H 0.5718 0.2645 0.8264 0.106 Uiso 1 1 calc R U . . .
H28B H 0.6009 0.1683 0.8596 0.106 Uiso 1 1 calc R U . . .
H28C H 0.5766 0.1281 0.7903 0.106 Uiso 1 1 calc R U . . .
C29 C 0.52620(10) 0.2613(5) 0.6857(2) 0.0621(13) Uani 1 1 d . . . . .
H29A H 0.5309 0.2079 0.651 0.093 Uiso 1 1 calc R U . . .
H29B H 0.504 0.2848 0.672 0.093 Uiso 1 1 calc R U . . .
H29C H 0.5312 0.2085 0.7264 0.093 Uiso 1 1 calc R U . . .
C30 C 0.54816(11) 0.5022(5) 0.7778(2) 0.0609(12) Uani 1 1 d . . . . .
H30A H 0.5659 0.4725 0.8146 0.091 Uiso 1 1 calc R U . . .
H30B H 0.5286 0.4772 0.7864 0.091 Uiso 1 1 calc R U . . .
H30C H 0.549 0.6003 0.773 0.091 Uiso 1 1 calc R U . . .
C31 C 0.52712(9) 0.5386(5) 0.6359(2) 0.0551(12) Uani 1 1 d . . . . .
H31A H 0.5375 0.6268 0.642 0.083 Uiso 1 1 calc R U . . .
H31B H 0.506 0.5482 0.6401 0.083 Uiso 1 1 calc R U . . .
H31C H 0.5258 0.5035 0.5921 0.083 Uiso 1 1 calc R U . . .
C32 C 0.5273(5) 0.081(2) 0.3505(11) 0.116(6) Uani 0.5 1 d D U P A -1
H32A H 0.5129 0.1336 0.3677 0.174 Uiso 0.5 1 calc R U P A -1
H32B H 0.5483 0.1205 0.3663 0.174 Uiso 0.5 1 calc R U P A -1
H32C H 0.5278 -0.0123 0.3656 0.174 Uiso 0.5 1 calc R U P A -1
C33 C 0.5170(6) 0.084(2) 0.2812(10) 0.130(5) Uani 0.5 1 d D U P A -1
H33A H 0.5216 -0.0057 0.2663 0.155 Uiso 0.5 1 calc R U P A -1
H33B H 0.5307 0.1493 0.2676 0.155 Uiso 0.5 1 calc R U P A -1
C34 C 0.4857(6) 0.116(2) 0.2433(9) 0.124(5) Uani 0.5 1 d D U P A -1
H34A H 0.4798 0.2022 0.2602 0.148 Uiso 0.5 1 calc R U P A -1
H34B H 0.4717 0.0454 0.2517 0.148 Uiso 0.5 1 calc R U P A -1
C35 C 0.4789(6) 0.130(2) 0.1686(11) 0.132(6) Uani 0.5 1 d D U P A -1
H35A H 0.4821 0.225 0.1582 0.159 Uiso 0.5 1 calc R U P A -1
H35B H 0.4942 0.0744 0.1548 0.159 Uiso 0.5 1 calc R U P A -1
C36 C 0.4494(5) 0.0914(18) 0.1323(8) 0.137(6) Uani 0.5 1 d D U P A -1
H36A H 0.434 0.1338 0.1505 0.206 Uiso 0.5 1 calc R U P A -1
H36B H 0.4475 -0.0069 0.1341 0.206 Uiso 0.5 1 calc R U P A -1
H36C H 0.4456 0.1201 0.0865 0.206 Uiso 0.5 1 calc R U P A -1
N1 N 0.71767(7) 0.1306(3) 0.62792(14) 0.0345(7) Uani 1 1 d . . . . .
N2 N 0.69371(8) 0.1620(3) 0.52615(15) 0.0417(8) Uani 1 1 d . . . . .
N3 N 0.57624(7) 0.5089(3) 0.56494(14) 0.0349(7) Uani 1 1 d . . . . .
N4 N 0.60171(7) 0.6479(3) 0.63904(14) 0.0330(7) Uani 1 1 d . . . . .
N5 N 0.58888(7) 0.3848(3) 0.70342(14) 0.0349(7) Uani 1 1 d . . . . .
O1 O 0.69479(7) 0.4296(3) 0.75656(14) 0.0532(8) Uani 1 1 d . . . . .
O2 O 0.62635(8) 0.1047(3) 0.59408(18) 0.0710(10) Uani 1 1 d . . . . .
O3 O 0.64800(7) 0.5876(3) 0.52536(15) 0.0567(8) Uani 1 1 d . . . . .
Si1 Si 0.61144(3) 0.29720(12) 0.77389(5) 0.0426(3) Uani 1 1 d . . . . .
Si2 Si 0.55011(3) 0.41892(13) 0.70011(6) 0.0440(3) Uani 1 1 d . . . . .
Cl1 Cl 0.73260(3) 0.42979(11) 0.58695(6) 0.0581(3) Uani 1 1 d . . . . .
Fe1 Fe 0.65391(2) 0.37469(5) 0.62383(3) 0.03198(14) Uani 1 1 d . . . . .
Ge1 Ge 0.69477(2) 0.29325(4) 0.59509(2) 0.03477(12) Uani 1 1 d . . . . .
Ge2 Ge 0.60923(2) 0.45147(4) 0.64420(2) 0.02922(12) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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
C1 O1 1.158(4) . ?
C1 Fe1 1.766(4) . ?
C2 O2 1.170(5) . ?
C2 Fe1 1.766(4) . ?
C3 O3 1.153(5) . ?
C3 Fe1 1.777(4) . ?
C4 N2 1.327(5) . ?
C4 N1 1.339(5) . ?
C4 C5 1.535(5) . ?
C5 C7 1.533(6) . ?
C5 C8 1.539(6) . ?
C5 C6 1.546(6) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 N1 1.473(5) . ?
C9 C10 1.508(6) . ?
C9 C11 1.521(6) . ?
C9 H9 1 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 N2 1.466(5) . ?
C12 C14 1.494(7) . ?
C12 C13 1.511(7) . ?
C12 H12 1 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 N4 1.330(4) . ?
C15 N3 1.349(5) . ?
C15 C16 1.542(5) . ?
C16 C19 1.538(6) . ?
C16 C17 1.550(6) . ?
C16 C18 1.554(6) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 N3 1.466(5) . ?
C20 C22 1.522(6) . ?
C20 C21 1.523(6) . ?
C20 H20 1 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 N4 1.475(4) . ?
C23 C25 1.516(5) . ?
C23 C24 1.517(6) . ?
C23 H23 1 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 Si1 1.852(4) . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 Si1 1.857(5) . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 Si1 1.872(5) . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 Si2 1.867(4) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 Si2 1.871(4) . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 Si2 1.870(4) . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 C33 1.41(2) . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 C34 1.431(15) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 C35 1.533(19) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C35 C36 1.37(2) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
N1 Ge1 1.927(3) . ?
N2 Ge1 1.950(3) . ?
N3 Ge2 1.967(3) . ?
N4 Ge2 1.973(3) . ?
N5 Si2 1.751(3) . ?
N5 Si1 1.767(3) . ?
N5 Ge2 1.881(3) . ?
Cl1 Ge1 2.2156(11) . ?
Fe1 Ge1 2.2458(6) . ?
Fe1 Ge2 2.3007(6) . ?

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
O1 C1 Fe1 178.6(4) . . ?
O2 C2 Fe1 178.9(5) . . ?
O3 C3 Fe1 177.5(4) . . ?
N2 C4 N1 106.3(3) . . ?
N2 C4 C5 129.9(3) . . ?
N1 C4 C5 123.8(3) . . ?
C7 C5 C4 114.3(3) . . ?
C7 C5 C8 106.5(4) . . ?
C4 C5 C8 108.3(3) . . ?
C7 C5 C6 107.1(4) . . ?
C4 C5 C6 109.0(3) . . ?
C8 C5 C6 111.6(4) . . ?
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 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 108.7(3) . . ?
N1 C9 C11 110.8(3) . . ?
C10 C9 C11 111.2(4) . . ?
N1 C9 H9 108.7 . . ?
C10 C9 H9 108.7 . . ?
C11 C9 H9 108.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C14 110.4(4) . . ?
N2 C12 C13 107.0(4) . . ?
C14 C12 C13 113.9(5) . . ?
N2 C12 H12 108.5 . . ?
C14 C12 H12 108.5 . . ?
C13 C12 H12 108.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 N3 106.6(3) . . ?
N4 C15 C16 125.1(3) . . ?
N3 C15 C16 128.2(3) . . ?
C19 C16 C15 107.7(3) . . ?
C19 C16 C17 108.7(4) . . ?
C15 C16 C17 113.7(3) . . ?
C19 C16 C18 110.0(4) . . ?
C15 C16 C18 111.0(3) . . ?
C17 C16 C18 105.7(4) . . ?
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 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 C22 111.5(3) . . ?
N3 C20 C21 108.4(3) . . ?
C22 C20 C21 110.6(4) . . ?
N3 C20 H20 108.8 . . ?
C22 C20 H20 108.8 . . ?
C21 C20 H20 108.8 . . ?
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 . . ?
N4 C23 C25 108.9(3) . . ?
N4 C23 C24 110.0(3) . . ?
C25 C23 C24 110.2(3) . . ?
N4 C23 H23 109.2 . . ?
C25 C23 H23 109.2 . . ?
C24 C23 H23 109.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C32 C33 C34 123.8(17) . . ?
C32 C33 H33A 106.4 . . ?
C34 C33 H33A 106.4 . . ?
C32 C33 H33B 106.4 . . ?
C34 C33 H33B 106.4 . . ?
H33A C33 H33B 106.5 . . ?
C33 C34 C35 117.6(19) . . ?
C33 C34 H34A 107.9 . . ?
C35 C34 H34A 107.9 . . ?
C33 C34 H34B 107.9 . . ?
C35 C34 H34B 107.9 . . ?
H34A C34 H34B 107.2 . . ?
C36 C35 C34 114.9(19) . . ?
C36 C35 H35A 108.6 . . ?
C34 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C34 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C4 N1 C9 133.5(3) . . ?
C4 N1 Ge1 93.6(2) . . ?
C9 N1 Ge1 132.7(2) . . ?
C4 N2 C12 134.8(3) . . ?
C4 N2 Ge1 92.9(2) . . ?
C12 N2 Ge1 132.2(3) . . ?
C15 N3 C20 134.2(3) . . ?
C15 N3 Ge2 93.1(2) . . ?
C20 N3 Ge2 130.6(3) . . ?
C15 N4 C23 131.5(3) . . ?
C15 N4 Ge2 93.4(2) . . ?
C23 N4 Ge2 134.5(2) . . ?
Si2 N5 Si1 116.07(17) . . ?
Si2 N5 Ge2 125.33(17) . . ?
Si1 N5 Ge2 118.15(16) . . ?
N5 Si1 C26 110.08(19) . . ?
N5 Si1 C27 114.75(19) . . ?
C26 Si1 C27 109.9(2) . . ?
N5 Si1 C28 113.45(19) . . ?
C26 Si1 C28 107.5(2) . . ?
C27 Si1 C28 100.7(2) . . ?
N5 Si2 C29 111.1(2) . . ?
N5 Si2 C31 118.46(17) . . ?
C29 Si2 C31 104.2(2) . . ?
N5 Si2 C30 110.84(18) . . ?
C29 Si2 C30 109.8(2) . . ?
C31 Si2 C30 101.8(2) . . ?
C1 Fe1 C2 119.26(19) . . ?
C1 Fe1 C3 116.92(18) . . ?
C2 Fe1 C3 123.70(19) . . ?
C1 Fe1 Ge1 90.66(12) . . ?
C2 Fe1 Ge1 86.72(13) . . ?
C3 Fe1 Ge1 89.36(12) . . ?
C1 Fe1 Ge2 94.47(12) . . ?
C2 Fe1 Ge2 90.19(14) . . ?
C3 Fe1 Ge2 88.90(12) . . ?
Ge1 Fe1 Ge2 174.83(3) . . ?
N1 Ge1 N2 66.79(13) . . ?
N1 Ge1 Cl1 101.63(10) . . ?
N2 Ge1 Cl1 101.34(11) . . ?
N1 Ge1 Fe1 126.26(9) . . ?
N2 Ge1 Fe1 127.22(10) . . ?
Cl1 Ge1 Fe1 120.43(4) . . ?
N5 Ge2 N3 106.58(13) . . ?
N5 Ge2 N4 105.96(13) . . ?
N3 Ge2 N4 66.08(12) . . ?
N5 Ge2 Fe1 129.24(10) . . ?
N3 Ge2 Fe1 114.11(9) . . ?
N4 Ge2 Fe1 117.36(9) . . ?

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1875506'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;CNRS
France
;
_audit_update_record             
;
2018-10-26 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C44 H92 Cl4 N8 O2 Sn4'
_chemical_formula_sum            'C44 H92 Cl4 N8 O2 Sn4'
_chemical_formula_weight         1381.90
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.9149(4)
_cell_length_b                   18.3126(8)
_cell_length_c                   16.2508(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.495(2)
_cell_angle_gamma                90
_cell_volume                     2856.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9898
_cell_measurement_theta_min      3.54
_cell_measurement_theta_max      36.72

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1392
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_correction_T_min  0.6153
_exptl_absorpt_correction_T_max  0.7473

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX II Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_number            49041
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.706
_diffrn_reflns_theta_max         33.142
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             10869
_reflns_number_gt                8833
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       APEX2
_computing_cell_refinement       'APEX2 and SAINT'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0894P)²+1.3348P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10869
_refine_ls_number_parameters     373
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.038
_refine_ls_wR_factor_ref         0.1522
_refine_ls_wR_factor_gt          0.1098
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_restrained_S_all      1.199
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.569
_refine_diff_density_min         -1.882
_refine_diff_density_rms         0.502

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5777(4) 0.59001(17) 0.25155(19) 0.0280(6) Uani 1 1 d . . . . .
N1 N 0.4695(3) 0.62189(16) 0.27164(16) 0.0273(5) Uani 1 1 d D . . . .
C2 C 0.3346(6) 0.6436(4) 0.2141(5) 0.0329(12) Uani 0.76(2) 1 d D U P A 1
H2 H 0.334531 0.629273 0.154733 0.039 Uiso 0.76(2) 1 calc R U P A 1
C3 C 0.2184(9) 0.6051(7) 0.2387(7) 0.060(3) Uani 0.76(2) 1 d D U P A 1
H3A H 0.227427 0.552396 0.231343 0.089 Uiso 0.76(2) 1 calc R U P A 1
H3B H 0.129263 0.621988 0.202727 0.089 Uiso 0.76(2) 1 calc R U P A 1
H3C H 0.222072 0.615655 0.298395 0.089 Uiso 0.76(2) 1 calc R U P A 1
C4 C 0.3117(9) 0.7247(4) 0.2165(7) 0.064(3) Uani 0.76(2) 1 d D U P A 1
H4A H 0.310479 0.739326 0.274305 0.096 Uiso 0.76(2) 1 calc R U P A 1
H4B H 0.222425 0.737254 0.17727 0.096 Uiso 0.76(2) 1 calc R U P A 1
H4C H 0.387209 0.750247 0.199466 0.096 Uiso 0.76(2) 1 calc R U P A 1
C2' C 0.3294(19) 0.6437(13) 0.218(2) 0.041(4) Uani 0.24(2) 1 d D U P A 2
H2' H 0.33636 0.651995 0.158727 0.049 Uiso 0.24(2) 1 calc R U P A 2
C3' C 0.224(3) 0.5855(16) 0.218(2) 0.049(5) Uani 0.24(2) 1 d D U P A 2
H3D H 0.27235 0.53923 0.236322 0.074 Uiso 0.24(2) 1 calc R U P A 2
H3E H 0.164617 0.579969 0.160368 0.074 Uiso 0.24(2) 1 calc R U P A 2
H3F H 0.167465 0.598876 0.256934 0.074 Uiso 0.24(2) 1 calc R U P A 2
C4' C 0.269(3) 0.7113(14) 0.2488(19) 0.054(5) Uani 0.24(2) 1 d D U P A 2
H4D H 0.216438 0.739126 0.199688 0.081 Uiso 0.24(2) 1 calc R U P A 2
H4E H 0.344768 0.741583 0.282085 0.081 Uiso 0.24(2) 1 calc R U P A 2
H4F H 0.206907 0.697006 0.284333 0.081 Uiso 0.24(2) 1 calc R U P A 2
N2 N 0.6887(3) 0.58913(15) 0.31866(16) 0.0266(5) Uani 1 1 d D . . . .
C5' C 0.8190(15) 0.5459(10) 0.3320(15) 0.036(2) Uani 0.48(4) 1 d D U P B 1
H5' H 0.823347 0.525325 0.275735 0.043 Uiso 0.48(4) 1 calc R U P B 1
C6' C 0.9469(15) 0.5939(11) 0.3636(14) 0.050(3) Uani 0.48(4) 1 d D U P B 1
H6A H 0.945119 0.633988 0.323331 0.075 Uiso 0.48(4) 1 calc R U P B 1
H6B H 1.031269 0.564704 0.368307 0.075 Uiso 0.48(4) 1 calc R U P B 1
H6C H 0.946546 0.614037 0.419422 0.075 Uiso 0.48(4) 1 calc R U P B 1
C7' C 0.8186(13) 0.4833(8) 0.3906(15) 0.041(3) Uani 0.48(4) 1 d D U P B 1
H7A H 0.830698 0.501601 0.448687 0.062 Uiso 0.48(4) 1 calc R U P B 1
H7B H 0.895107 0.449986 0.388756 0.062 Uiso 0.48(4) 1 calc R U P B 1
H7C H 0.729735 0.457225 0.372933 0.062 Uiso 0.48(4) 1 calc R U P B 1
C5 C 0.8096(13) 0.5390(9) 0.3350(13) 0.034(2) Uani 0.52(4) 1 d D U P B 2
H5 H 0.794622 0.503107 0.287245 0.04 Uiso 0.52(4) 1 calc R U P B 2
C6 C 0.9403(15) 0.5824(10) 0.3360(16) 0.056(3) Uani 0.52(4) 1 d D U P B 2
H6D H 0.920608 0.617591 0.289015 0.083 Uiso 0.52(4) 1 calc R U P B 2
H6E H 1.014275 0.549116 0.329441 0.083 Uiso 0.52(4) 1 calc R U P B 2
H6F H 0.97044 0.608625 0.390055 0.083 Uiso 0.52(4) 1 calc R U P B 2
C7 C 0.8251(15) 0.4973(10) 0.4163(10) 0.042(2) Uani 0.52(4) 1 d D U P B 2
H7D H 0.845199 0.531395 0.464374 0.063 Uiso 0.52(4) 1 calc R U P B 2
H7E H 0.901742 0.462306 0.422801 0.063 Uiso 0.52(4) 1 calc R U P B 2
H7F H 0.738408 0.471069 0.414938 0.063 Uiso 0.52(4) 1 calc R U P B 2
C8 C 0.5761(5) 0.5626(2) 0.1607(2) 0.0469(10) Uani 1 1 d D . . . .
C9 C 0.5580(11) 0.6321(5) 0.1021(5) 0.0607(13) Uani 0.625(6) 1 d D U P C 1
H9A H 0.640361 0.663375 0.119972 0.091 Uiso 0.625(6) 1 calc R U P C 1
H9B H 0.475096 0.659204 0.106804 0.091 Uiso 0.625(6) 1 calc R U P C 1
H9C H 0.547379 0.616995 0.042927 0.091 Uiso 0.625(6) 1 calc R U P C 1
C10 C 0.7011(11) 0.5251(5) 0.1459(5) 0.0648(13) Uani 0.625(6) 1 d D U P C 1
H10A H 0.707792 0.475863 0.170276 0.097 Uiso 0.625(6) 1 calc R U P C 1
H10B H 0.784853 0.552934 0.172935 0.097 Uiso 0.625(6) 1 calc R U P C 1
H10C H 0.693055 0.521695 0.084632 0.097 Uiso 0.625(6) 1 calc R U P C 1
C11 C 0.4532(11) 0.5111(5) 0.1289(5) 0.0638(14) Uani 0.625(6) 1 d D U P C 1
H11A H 0.44663 0.498173 0.069478 0.096 Uiso 0.625(6) 1 calc R U P C 1
H11B H 0.367024 0.535344 0.133032 0.096 Uiso 0.625(6) 1 calc R U P C 1
H11C H 0.466914 0.466723 0.16367 0.096 Uiso 0.625(6) 1 calc R U P C 1
C9' C 0.7102(15) 0.5863(8) 0.1373(8) 0.0618(14) Uani 0.375(6) 1 d D U P C 2
H9D H 0.789781 0.560227 0.173264 0.093 Uiso 0.375(6) 1 calc R U P C 2
H9E H 0.723386 0.638997 0.146376 0.093 Uiso 0.375(6) 1 calc R U P C 2
H9F H 0.703171 0.574825 0.077516 0.093 Uiso 0.375(6) 1 calc R U P C 2
C10' C 0.5841(19) 0.4784(6) 0.1644(8) 0.0639(14) Uani 0.375(6) 1 d D U P C 2
H10D H 0.573574 0.458963 0.106987 0.096 Uiso 0.375(6) 1 calc R U P C 2
H10E H 0.509376 0.459446 0.188065 0.096 Uiso 0.375(6) 1 calc R U P C 2
H10F H 0.674524 0.463473 0.200609 0.096 Uiso 0.375(6) 1 calc R U P C 2
C11' C 0.4504(15) 0.5741(8) 0.0872(7) 0.0639(14) Uani 0.375(6) 1 d D U P C 2
H11D H 0.437093 0.626447 0.075557 0.096 Uiso 0.375(6) 1 calc R U P C 2
H11E H 0.367589 0.553986 0.101614 0.096 Uiso 0.375(6) 1 calc R U P C 2
H11F H 0.464785 0.549251 0.036626 0.096 Uiso 0.375(6) 1 calc R U P C 2
C12 C 0.5222(4) 0.78846(18) 0.3976(2) 0.0304(6) Uani 1 1 d . . . . .
C13 C 0.7298(5) 0.7994(2) 0.3343(3) 0.0420(9) Uani 1 1 d . . . . .
H13 H 0.711011 0.853021 0.334651 0.05 Uiso 1 1 calc R U . . .
C14 C 0.7209(7) 0.7760(3) 0.2433(4) 0.0649(16) Uani 1 1 d . . . . .
H14A H 0.738764 0.723457 0.241856 0.097 Uiso 1 1 calc R U . . .
H14B H 0.790452 0.802723 0.221697 0.097 Uiso 1 1 calc R U . . .
H14C H 0.627587 0.786786 0.207786 0.097 Uiso 1 1 calc R U . . .
C15 C 0.8749(5) 0.7851(3) 0.3902(4) 0.0631(14) Uani 1 1 d . . . . .
H15A H 0.87624 0.795323 0.449586 0.095 Uiso 1 1 calc R U . . .
H15B H 0.942001 0.816882 0.372458 0.095 Uiso 1 1 calc R U . . .
H15C H 0.89997 0.733926 0.384548 0.095 Uiso 1 1 calc R U . . .
C16 C 0.3603(4) 0.7432(2) 0.4841(2) 0.0363(7) Uani 1 1 d . . . . .
H16 H 0.292671 0.782743 0.459678 0.044 Uiso 1 1 calc R U . . .
C17 C 0.2788(5) 0.6735(2) 0.4857(3) 0.0458(9) Uani 1 1 d . . . . .
H17A H 0.231852 0.659376 0.42738 0.069 Uiso 1 1 calc R U . . .
H17B H 0.209263 0.681567 0.518241 0.069 Uiso 1 1 calc R U . . .
H17C H 0.342581 0.634537 0.512379 0.069 Uiso 1 1 calc R U . . .
C18 C 0.4374(5) 0.7657(2) 0.5738(3) 0.0463(9) Uani 1 1 d . . . . .
H18A H 0.504202 0.727527 0.599186 0.069 Uiso 1 1 calc R U . . .
H18B H 0.370405 0.772532 0.60841 0.069 Uiso 1 1 calc R U . . .
H18C H 0.487307 0.811575 0.571548 0.069 Uiso 1 1 calc R U . . .
C19 C 0.4867(5) 0.8714(2) 0.3918(3) 0.0462(9) Uani 1 1 d . . . . .
C20 C 0.4647(7) 0.8980(3) 0.2986(4) 0.0616(14) Uani 1 1 d . . . . .
H20A H 0.377163 0.87798 0.263793 0.092 Uiso 1 1 calc R U . . .
H20B H 0.542321 0.88125 0.276108 0.092 Uiso 1 1 calc R U . . .
H20C H 0.460591 0.951434 0.296974 0.092 Uiso 1 1 calc R U . . .
C21 C 0.6074(6) 0.9119(2) 0.4533(4) 0.0580(13) Uani 1 1 d . . . . .
H21A H 0.589753 0.964568 0.449288 0.087 Uiso 1 1 calc R U . . .
H21B H 0.694952 0.901273 0.437985 0.087 Uiso 1 1 calc R U . . .
H21C H 0.614232 0.895483 0.511575 0.087 Uiso 1 1 calc R U . . .
C22 C 0.3530(6) 0.8951(3) 0.4164(4) 0.0636(15) Uani 1 1 d . . . . .
H22A H 0.361718 0.884074 0.476473 0.095 Uiso 1 1 calc R U . . .
H22B H 0.273092 0.868709 0.381346 0.095 Uiso 1 1 calc R U . . .
H22C H 0.33914 0.947761 0.406924 0.095 Uiso 1 1 calc R U . . .
N3 N 0.6253(3) 0.76117(15) 0.36840(18) 0.0296(5) Uani 1 1 d . . . . .
N4 N 0.4574(3) 0.73498(15) 0.42957(19) 0.0302(5) Uani 1 1 d . . . . .
Cl1 Cl 0.78064(10) 0.66046(6) 0.52849(6) 0.0415(2) Uani 1 1 d . . . . .
Cl2 Cl 0.53920(15) 0.58778(6) 0.67346(6) 0.0532(3) Uani 1 1 d . . . . .
Sn1 Sn 0.58691(2) 0.64782(2) 0.40184(2) 0.02120(7) Uani 1 1 d . . . . .
Sn2 Sn 0.64467(2) 0.51531(2) 0.57710(2) 0.02889(7) Uani 1 1 d . . . . .
O1 O 0.5262(2) 0.56073(12) 0.46089(13) 0.0248(4) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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
C1 N1 1.332(4) . ?
C1 N2 1.342(4) . ?
C1 C8 1.557(5) . ?
C1 Sn1 2.642(3) . ?
N1 C2 1.481(6) . ?
N1 C2' 1.496(16) . ?
N1 Sn1 2.197(3) . ?
C2 C3 1.489(8) . ?
C2 C4 1.503(9) . ?
C2 H2 1 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C2' C3' 1.489(17) . ?
C2' C4' 1.511(19) . ?
C2' H2' 1 . ?
C3' H3D 0.98 . ?
C3' H3E 0.98 . ?
C3' H3F 0.98 . ?
C4' H4D 0.98 . ?
C4' H4E 0.98 . ?
C4' H4F 0.98 . ?
N2 C5 1.480(11) . ?
N2 C5' 1.484(11) . ?
N2 Sn1 2.164(2) . ?
C5' C7' 1.490(13) . ?
C5' C6' 1.523(14) . ?
C5' H5' 1 . ?
C6' H6A 0.98 . ?
C6' H6B 0.98 . ?
C6' H6C 0.98 . ?
C7' H7A 0.98 . ?
C7' H7B 0.98 . ?
C7' H7C 0.98 . ?
C5 C7 1.500(13) . ?
C5 C6 1.518(12) . ?
C5 H5 1 . ?
C6 H6D 0.98 . ?
C6 H6E 0.98 . ?
C6 H6F 0.98 . ?
C7 H7D 0.98 . ?
C7 H7E 0.98 . ?
C7 H7F 0.98 . ?
C8 C10 1.488(10) . ?
C8 C11' 1.510(13) . ?
C8 C11 1.525(10) . ?
C8 C9' 1.534(13) . ?
C8 C10' 1.543(13) . ?
C8 C9 1.573(9) . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C9' H9D 0.98 . ?
C9' H9E 0.98 . ?
C9' H9F 0.98 . ?
C10' H10D 0.98 . ?
C10' H10E 0.98 . ?
C10' H10F 0.98 . ?
C11' H11D 0.98 . ?
C11' H11E 0.98 . ?
C11' H11F 0.98 . ?
C12 N3 1.328(4) . ?
C12 N4 1.345(4) . ?
C12 C19 1.556(5) . ?
C12 Sn1 2.651(3) . ?
C13 N3 1.469(4) . ?
C13 C15 1.519(8) . ?
C13 C14 1.521(6) . ?
C13 H13 1 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 N4 1.470(4) . ?
C16 C17 1.513(6) . ?
C16 C18 1.524(6) . ?
C16 H16 1 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 C22 1.540(6) . ?
C19 C21 1.543(7) . ?
C19 C20 1.554(7) . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
N3 Sn1 2.203(3) . ?
N4 Sn1 2.166(3) . ?
Cl1 Sn1 2.4494(9) . ?
Cl2 Sn2 2.4753(11) . ?
Sn1 O1 2.029(2) . ?
Sn2 O1 2.128(2) . ?
Sn2 O1 2.160(2) 3_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 110.7(3) . . ?
N1 C1 C8 123.8(3) . . ?
N2 C1 C8 125.4(3) . . ?
N1 C1 Sn1 56.04(15) . . ?
N2 C1 Sn1 54.68(15) . . ?
C8 C1 Sn1 175.0(3) . . ?
C1 N1 C2 128.2(4) . . ?
C1 N1 C2' 131.6(13) . . ?
C1 N1 Sn1 93.77(19) . . ?
C2 N1 Sn1 136.6(4) . . ?
C2' N1 Sn1 133.7(12) . . ?
N1 C2 C3 109.9(6) . . ?
N1 C2 C4 111.6(5) . . ?
C3 C2 C4 109.2(7) . . ?
N1 C2 H2 108.7 . . ?
C3 C2 H2 108.7 . . ?
C4 C2 H2 108.7 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3' C2' N1 111(2) . . ?
C3' C2' C4' 105(2) . . ?
N1 C2' C4' 114.6(18) . . ?
C3' C2' H2' 108.8 . . ?
N1 C2' H2' 108.8 . . ?
C4' C2' H2' 108.8 . . ?
C2' C3' H3D 109.5 . . ?
C2' C3' H3E 109.5 . . ?
H3D C3' H3E 109.5 . . ?
C2' C3' H3F 109.5 . . ?
H3D C3' H3F 109.5 . . ?
H3E C3' H3F 109.5 . . ?
C2' C4' H4D 109.5 . . ?
C2' C4' H4E 109.5 . . ?
H4D C4' H4E 109.5 . . ?
C2' C4' H4F 109.5 . . ?
H4D C4' H4F 109.5 . . ?
H4E C4' H4F 109.5 . . ?
C1 N2 C5 128.0(9) . . ?
C1 N2 C5' 129.2(10) . . ?
C1 N2 Sn1 94.94(19) . . ?
C5 N2 Sn1 132.8(9) . . ?
C5' N2 Sn1 134.3(10) . . ?
N2 C5' C7' 111.2(11) . . ?
N2 C5' C6' 111.2(13) . . ?
C7' C5' C6' 111.3(14) . . ?
N2 C5' H5' 107.6 . . ?
C7' C5' H5' 107.6 . . ?
C6' C5' H5' 107.6 . . ?
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 . . ?
N2 C5 C7 112.0(12) . . ?
N2 C5 C6 109.2(11) . . ?
C7 C5 C6 111.0(13) . . ?
N2 C5 H5 108.2 . . ?
C7 C5 H5 108.2 . . ?
C6 C5 H5 108.2 . . ?
C5 C6 H6D 109.5 . . ?
C5 C6 H6E 109.5 . . ?
H6D C6 H6E 109.5 . . ?
C5 C6 H6F 109.5 . . ?
H6D C6 H6F 109.5 . . ?
H6E C6 H6F 109.5 . . ?
C5 C7 H7D 109.5 . . ?
C5 C7 H7E 109.5 . . ?
H7D C7 H7E 109.5 . . ?
C5 C7 H7F 109.5 . . ?
H7D C7 H7F 109.5 . . ?
H7E C7 H7F 109.5 . . ?
C10 C8 C11 106.7(6) . . ?
C11' C8 C9' 111.1(8) . . ?
C11' C8 C10' 101.2(8) . . ?
C9' C8 C10' 104.7(9) . . ?
C10 C8 C1 119.4(5) . . ?
C11' C8 C1 121.0(6) . . ?
C11 C8 C1 109.8(4) . . ?
C9' C8 C1 109.8(5) . . ?
C10' C8 C1 107.2(5) . . ?
C10 C8 C9 104.4(6) . . ?
C11 C8 C9 109.6(6) . . ?
C1 C8 C9 106.6(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C9' H9D 109.5 . . ?
C8 C9' H9E 109.5 . . ?
H9D C9' H9E 109.5 . . ?
C8 C9' H9F 109.5 . . ?
H9D C9' H9F 109.5 . . ?
H9E C9' H9F 109.5 . . ?
C8 C10' H10D 109.5 . . ?
C8 C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C8 C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C8 C11' H11D 109.5 . . ?
C8 C11' H11E 109.5 . . ?
H11D C11' H11E 109.5 . . ?
C8 C11' H11F 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
N3 C12 N4 110.4(3) . . ?
N3 C12 C19 121.9(3) . . ?
N4 C12 C19 127.7(3) . . ?
N3 C12 Sn1 55.98(17) . . ?
N4 C12 Sn1 54.45(16) . . ?
C19 C12 Sn1 177.6(2) . . ?
N3 C13 C15 110.2(4) . . ?
N3 C13 C14 110.9(3) . . ?
C15 C13 C14 110.4(4) . . ?
N3 C13 H13 108.4 . . ?
C15 C13 H13 108.4 . . ?
C14 C13 H13 108.4 . . ?
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 . . ?
N4 C16 C17 110.9(3) . . ?
N4 C16 C18 110.9(3) . . ?
C17 C16 C18 110.8(4) . . ?
N4 C16 H16 108 . . ?
C17 C16 H16 108 . . ?
C18 C16 H16 108 . . ?
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 . . ?
C22 C19 C21 106.0(4) . . ?
C22 C19 C20 104.1(4) . . ?
C21 C19 C20 112.2(4) . . ?
C22 C19 C12 117.1(4) . . ?
C21 C19 C12 107.6(4) . . ?
C20 C19 C12 109.8(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C12 N3 C13 129.4(3) . . ?
C12 N3 Sn1 94.0(2) . . ?
C13 N3 Sn1 136.4(2) . . ?
C12 N4 C16 127.4(3) . . ?
C12 N4 Sn1 95.20(19) . . ?
C16 N4 Sn1 135.4(2) . . ?
O1 Sn1 N2 98.33(9) . . ?
O1 Sn1 N4 102.68(10) . . ?
N2 Sn1 N4 152.82(10) . . ?
O1 Sn1 N1 97.89(10) . . ?
N2 Sn1 N1 60.56(10) . . ?
N4 Sn1 N1 99.26(11) . . ?
O1 Sn1 N3 161.36(9) . . ?
N2 Sn1 N3 100.23(10) . . ?
N4 Sn1 N3 60.32(10) . . ?
N1 Sn1 N3 92.79(11) . . ?
O1 Sn1 Cl1 86.56(7) . . ?
N2 Sn1 Cl1 100.46(8) . . ?
N4 Sn1 Cl1 97.86(9) . . ?
N1 Sn1 Cl1 160.89(8) . . ?
N3 Sn1 Cl1 88.32(8) . . ?
O1 Sn1 C1 100.16(9) . . ?
N2 Sn1 C1 30.38(10) . . ?
N4 Sn1 C1 127.05(11) . . ?
N1 Sn1 C1 30.19(10) . . ?
N3 Sn1 C1 96.76(10) . . ?
Cl1 Sn1 C1 130.76(8) . . ?
O1 Sn1 C12 132.65(9) . . ?
N2 Sn1 C12 127.88(10) . . ?
N4 Sn1 C12 30.35(10) . . ?
N1 Sn1 C12 96.81(11) . . ?
N3 Sn1 C12 29.98(10) . . ?
Cl1 Sn1 C12 93.66(8) . . ?
C1 Sn1 C12 114.40(10) . . ?
O1 Sn2 O1 77.24(9) . 3_666 ?
O1 Sn2 Cl2 97.19(6) . . ?
O1 Sn2 Cl2 95.80(7) 3_666 . ?
Sn1 O1 Sn2 124.33(11) . . ?
Sn1 O1 Sn2 132.52(10) . 3_666 ?
Sn2 O1 Sn2 102.76(9) . 3_666 ?


####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1875504'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;CNRS
France
;
_audit_update_record             
;
2018-10-26 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C35 H64 Cl Fe Ge N5 O3 Si2 Sn'
_chemical_formula_sum            'C35 H64 Cl Fe Ge N5 O3 Si2 Sn'
_chemical_formula_weight         941.71


#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P c'
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_Int_Tables_number      7
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   10.8967(4)
_cell_length_b                   33.0836(13)
_cell_length_c                   13.0091(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.207(2)
_cell_angle_gamma                90
_cell_volume                     4525.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      28.28

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       stick
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1944
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_correction_T_min  0.6451
_exptl_absorpt_correction_T_max  0.7453

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX II Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_number            38811
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.481
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.825
_diffrn_reflns_point_group_measured_fraction_max 0.825
_reflns_Friedel_fraction_full    0.654
_reflns_Friedel_fraction_max     0.653
_reflns_Friedel_coverage         0.653
_reflns_number_total             14165
_reflns_number_gt                11897
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       APEX2
_computing_cell_refinement       'APEX2 and SAINT'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0645P)²+1.5761P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         14165
_refine_ls_number_parameters     1022
_refine_ls_number_restraints     260
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1109
_refine_ls_wR_factor_gt          0.1047
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 3926 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(8)
_refine_diff_density_max         2.876
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.108

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3584(8) 0.6724(3) 0.8431(7) 0.036(2) Uani 1 1 d . . . . .
C2 C 0.4605(8) 0.6161(3) 0.7031(7) 0.036(2) Uani 1 1 d . . . . .
C3 C 0.2410(8) 0.5847(3) 0.7868(7) 0.034(2) Uani 1 1 d . . . . .
C4 C 0.2656(7) 0.6511(2) 0.4650(6) 0.0260(17) Uani 1 1 d . . . . .
C5 C 0.3164(9) 0.6495(3) 0.3652(7) 0.036(2) Uani 1 1 d . . . . .
C6 C 0.2088(13) 0.6415(4) 0.2638(8) 0.066(3) Uani 1 1 d . . . . .
H6A H 0.1661 0.667 0.2378 0.098 Uiso 1 1 calc R U . . .
H6B H 0.1472 0.6226 0.2802 0.098 Uiso 1 1 calc R U . . .
H6C H 0.2446 0.6297 0.2088 0.098 Uiso 1 1 calc R U . . .
C7 C 0.3850(14) 0.6878(4) 0.3431(10) 0.074(4) Uani 1 1 d . . . . .
H7A H 0.326 0.7107 0.3318 0.112 Uiso 1 1 calc R U . . .
H7B H 0.4152 0.6837 0.2792 0.112 Uiso 1 1 calc R U . . .
H7C H 0.4576 0.6934 0.4041 0.112 Uiso 1 1 calc R U . . .
C8 C 0.4175(11) 0.6146(4) 0.3799(9) 0.060(3) Uani 1 1 d . . . . .
H8A H 0.4574 0.6151 0.3206 0.09 Uiso 1 1 calc R U . . .
H8B H 0.3754 0.5885 0.381 0.09 Uiso 1 1 calc R U . . .
H8C H 0.4826 0.6185 0.4471 0.09 Uiso 1 1 calc R U . . .
C9 C 0.3393(9) 0.7206(3) 0.5502(8) 0.042(2) Uani 1 1 d . . . . .
H9 H 0.3377 0.7322 0.4788 0.05 Uiso 1 1 calc R U . . .
C10 C 0.4776(9) 0.7169(3) 0.6156(10) 0.060(3) Uani 1 1 d . . . . .
H10A H 0.4808 0.703 0.6828 0.09 Uiso 1 1 calc R U . . .
H10B H 0.5148 0.7439 0.6307 0.09 Uiso 1 1 calc R U . . .
H10C H 0.5258 0.7014 0.5752 0.09 Uiso 1 1 calc R U . . .
C11 C 0.2675(11) 0.7487(3) 0.6054(9) 0.054(3) Uani 1 1 d . . . . .
H11A H 0.252 0.7351 0.6678 0.081 Uiso 1 1 calc R U . . .
H11B H 0.186 0.7561 0.556 0.081 Uiso 1 1 calc R U . . .
H11C H 0.3179 0.7732 0.6283 0.081 Uiso 1 1 calc R U . . .
C12 C 0.1693(9) 0.5796(2) 0.4584(7) 0.037(2) Uani 1 1 d . . . . .
H12 H 0.1719 0.5782 0.3822 0.044 Uiso 1 1 calc R U . . .
C13 C 0.2626(9) 0.5494(2) 0.5218(8) 0.040(2) Uani 1 1 d . . . . .
H13A H 0.3493 0.5573 0.5218 0.06 Uiso 1 1 calc R U . . .
H13B H 0.2441 0.5225 0.4895 0.06 Uiso 1 1 calc R U . . .
H13C H 0.2551 0.5486 0.5952 0.06 Uiso 1 1 calc R U . . .
C14 C 0.0386(10) 0.5695(3) 0.4645(10) 0.055(3) Uani 1 1 d . . . . .
H14A H 0.033 0.5727 0.5381 0.082 Uiso 1 1 calc R U . . .
H14B H 0.019 0.5415 0.4418 0.082 Uiso 1 1 calc R U . . .
H14C H -0.0225 0.5876 0.4178 0.082 Uiso 1 1 calc R U . . .
C15 C -0.0080(9) 0.6906(3) 0.3909(8) 0.050(3) Uani 1 1 d . . . . .
H15A H 0.0624 0.7098 0.4003 0.074 Uiso 1 1 calc R U . . .
H15B H -0.078 0.699 0.3307 0.074 Uiso 1 1 calc R U . . .
H15C H 0.0212 0.6636 0.3768 0.074 Uiso 1 1 calc R U . . .
C16 C -0.2205(10) 0.6608(4) 0.4736(9) 0.065(3) Uani 1 1 d . . . . .
H16A H -0.2065 0.6339 0.4474 0.097 Uiso 1 1 calc R U . . .
H16B H -0.2805 0.6758 0.4172 0.097 Uiso 1 1 calc R U . . .
H16C H -0.2555 0.6582 0.5354 0.097 Uiso 1 1 calc R U . . .
C17 C -0.0989(14) 0.7435(4) 0.5408(12) 0.087(5) Uani 1 1 d . . . . .
H17A H -0.1909 0.7472 0.5278 0.131 Uiso 1 1 calc R U . . .
H17B H -0.067 0.7612 0.4933 0.131 Uiso 1 1 calc R U . . .
H17C H -0.0568 0.7502 0.615 0.131 Uiso 1 1 calc R U . . .
C18 C -0.1102(10) 0.6056(4) 0.7088(9) 0.066(3) Uani 1 1 d . . . . .
H18A H -0.1532 0.6022 0.6331 0.099 Uiso 1 1 calc R U . . .
H18B H -0.1726 0.6034 0.7508 0.099 Uiso 1 1 calc R U . . .
H18C H -0.0455 0.5845 0.7311 0.099 Uiso 1 1 calc R U . . .
C19 C 0.0754(10) 0.6596(4) 0.8679(8) 0.054(3) Uani 1 1 d . . . . .
H19A H 0.1336 0.6365 0.8805 0.081 Uiso 1 1 calc R U . . .
H19B H 0.0249 0.6593 0.9201 0.081 Uiso 1 1 calc R U . . .
H19C H 0.1246 0.6847 0.8752 0.081 Uiso 1 1 calc R U . . .
C20 C -0.1548(12) 0.6955(5) 0.7375(10) 0.094(5) Uani 1 1 d . . . . .
H20A H -0.1121 0.7206 0.7669 0.141 Uiso 1 1 calc R U . . .
H20B H -0.2069 0.6858 0.7835 0.141 Uiso 1 1 calc R U . . .
H20C H -0.2094 0.7006 0.6658 0.141 Uiso 1 1 calc R U . . .
C21 C 0.7217(7) 0.5676(3) 1.0008(6) 0.0261(17) Uani 1 1 d . . . . .
C22 C 0.8544(7) 0.5523(2) 1.0442(7) 0.0263(17) Uani 1 1 d . . . . .
C23 C 0.9486(8) 0.5633(3) 0.9947(8) 0.037(2) Uani 1 1 d . . . . .
H23 H 0.9269 0.5781 0.93 0.045 Uiso 1 1 calc R U . . .
C24 C 1.0742(9) 0.5525(3) 1.0403(10) 0.051(3) Uani 1 1 d . . . . .
H24 H 1.1377 0.5595 1.0056 0.061 Uiso 1 1 calc R U . . .
C25 C 1.1072(9) 0.5322(3) 1.1326(9) 0.051(3) Uani 1 1 d . . . . .
H25 H 1.1939 0.5256 1.1635 0.061 Uiso 1 1 calc R U . . .
C26 C 1.0155(10) 0.5208(3) 1.1833(8) 0.050(3) Uani 1 1 d . . . . .
H26 H 1.0385 0.506 1.2481 0.06 Uiso 1 1 calc R U . . .
C27 C 0.8900(9) 0.5313(3) 1.1380(8) 0.042(2) Uani 1 1 d . . . . .
H27 H 0.827 0.5237 1.1729 0.05 Uiso 1 1 calc R U . . .
N4 N 0.6824(6) 0.60355(19) 1.0176(6) 0.0290(16) Uani 1 1 d D . . . .
C28 C 0.7426(9) 0.6347(3) 1.0961(9) 0.045(2) Uani 1 1 d D U . . .
C29 C 0.767(2) 0.6150(5) 1.2113(11) 0.057(5) Uani 0.75(3) 1 d D U P A 1
H29A H 0.6878 0.6033 1.22 0.086 Uiso 0.75(3) 1 calc R U P A 1
H29B H 0.7974 0.6358 1.2656 0.086 Uiso 0.75(3) 1 calc R U P A 1
H29C H 0.8316 0.5937 1.2193 0.086 Uiso 0.75(3) 1 calc R U P A 1
C30 C 0.8631(16) 0.6519(6) 1.0823(17) 0.061(5) Uani 0.75(3) 1 d D U P A 1
H30A H 0.9193 0.63 1.0723 0.092 Uiso 0.75(3) 1 calc R U P A 1
H30B H 0.905 0.6676 1.1458 0.092 Uiso 0.75(3) 1 calc R U P A 1
H30C H 0.8445 0.6697 1.0197 0.092 Uiso 0.75(3) 1 calc R U P A 1
C31 C 0.6400(14) 0.6657(5) 1.0982(19) 0.064(5) Uani 0.75(3) 1 d D U P A 1
H31A H 0.6136 0.6793 1.0291 0.096 Uiso 0.75(3) 1 calc R U P A 1
H31B H 0.6737 0.6856 1.1542 0.096 Uiso 0.75(3) 1 calc R U P A 1
H31C H 0.5665 0.652 1.1128 0.096 Uiso 0.75(3) 1 calc R U P A 1
C29' C 0.705(5) 0.6284(16) 1.203(3) 0.066(9) Uani 0.25(3) 1 d D U P A 2
H29D H 0.6353 0.6087 1.1919 0.1 Uiso 0.25(3) 1 calc R U P A 2
H29E H 0.6768 0.6542 1.2259 0.1 Uiso 0.25(3) 1 calc R U P A 2
H29F H 0.7783 0.6184 1.2575 0.1 Uiso 0.25(3) 1 calc R U P A 2
C30' C 0.883(2) 0.6403(14) 1.114(5) 0.052(10) Uani 0.25(3) 1 d D U P A 2
H30D H 0.9278 0.6177 1.1561 0.078 Uiso 0.25(3) 1 calc R U P A 2
H30E H 0.9088 0.6657 1.1521 0.078 Uiso 0.25(3) 1 calc R U P A 2
H30F H 0.9035 0.6411 1.045 0.078 Uiso 0.25(3) 1 calc R U P A 2
C31' C 0.674(5) 0.6729(9) 1.041(4) 0.068(10) Uani 0.25(3) 1 d D U P A 2
H31D H 0.716 0.6823 0.9872 0.103 Uiso 0.25(3) 1 calc R U P A 2
H31E H 0.6784 0.6942 1.0943 0.103 Uiso 0.25(3) 1 calc R U P A 2
H31F H 0.5851 0.6666 1.0067 0.103 Uiso 0.25(3) 1 calc R U P A 2
C32 C 0.6231(9) 0.5049(2) 0.8946(8) 0.038(2) Uani 1 1 d . . . . .
C33 C 0.4832(10) 0.4980(3) 0.8318(9) 0.052(3) Uani 1 1 d . . . . .
H33A H 0.4283 0.5 0.8805 0.078 Uiso 1 1 calc R U . . .
H33B H 0.4743 0.4712 0.7991 0.078 Uiso 1 1 calc R U . . .
H33C H 0.4582 0.5186 0.7761 0.078 Uiso 1 1 calc R U . . .
C34 C 0.6585(14) 0.4716(3) 0.9779(12) 0.086(5) Uani 1 1 d . . . . .
H34A H 0.7459 0.4757 1.0211 0.128 Uiso 1 1 calc R U . . .
H34B H 0.6521 0.4452 0.9423 0.128 Uiso 1 1 calc R U . . .
H34C H 0.6003 0.4723 1.0239 0.128 Uiso 1 1 calc R U . . .
C35 C 0.7023(15) 0.5039(4) 0.8159(13) 0.100(6) Uani 1 1 d . . . . .
H35A H 0.6853 0.5283 0.7713 0.15 Uiso 1 1 calc R U . . .
H35B H 0.6807 0.4799 0.7708 0.15 Uiso 1 1 calc R U . . .
H35C H 0.7926 0.5031 0.8543 0.15 Uiso 1 1 calc R U . . .
C36 C 0.3562(9) 0.9145(3) 0.3082(8) 0.039(2) Uani 1 1 d . . . . .
C37 C 0.5751(9) 0.8857(3) 0.2213(7) 0.035(2) Uani 1 1 d . . . . .
C38 C 0.4761(8) 0.8282(3) 0.3642(7) 0.037(2) Uani 1 1 d . . . . .
C39 C 0.3838(8) 0.8479(2) -0.0147(7) 0.0296(19) Uani 1 1 d . . . . .
C40 C 0.4323(10) 0.8498(3) -0.1173(7) 0.039(2) Uani 1 1 d . . . . .
C41 C 0.5278(11) 0.8851(3) -0.1051(9) 0.055(3) Uani 1 1 d . . . . .
H41A H 0.6001 0.8802 -0.0434 0.082 Uiso 1 1 calc R U . . .
H41B H 0.4858 0.9105 -0.0948 0.082 Uiso 1 1 calc R U . . .
H41C H 0.5582 0.8872 -0.1695 0.082 Uiso 1 1 calc R U . . .
C42 C 0.3166(11) 0.8558(4) -0.2161(8) 0.058(3) Uani 1 1 d . . . . .
H42A H 0.3462 0.8668 -0.2753 0.087 Uiso 1 1 calc R U . . .
H42B H 0.256 0.8746 -0.1981 0.087 Uiso 1 1 calc R U . . .
H42C H 0.2749 0.8297 -0.2369 0.087 Uiso 1 1 calc R U . . .
C43 C 0.4993(12) 0.8114(3) -0.1402(9) 0.058(3) Uani 1 1 d . . . . .
H43A H 0.5763 0.8069 -0.0824 0.087 Uiso 1 1 calc R U . . .
H43B H 0.5224 0.8145 -0.2076 0.087 Uiso 1 1 calc R U . . .
H43C H 0.442 0.7882 -0.1451 0.087 Uiso 1 1 calc R U . . .
C44 C 0.2805(9) 0.9180(2) -0.0239(7) 0.038(2) Uani 1 1 d . . . . .
H44 H 0.2843 0.9195 -0.0998 0.045 Uiso 1 1 calc R U . . .
C45 C 0.3703(10) 0.9495(2) 0.0400(8) 0.047(3) Uani 1 1 d . . . . .
H45A H 0.3611 0.9503 0.1129 0.071 Uiso 1 1 calc R U . . .
H45B H 0.3495 0.9761 0.0068 0.071 Uiso 1 1 calc R U . . .
H45C H 0.4581 0.9425 0.0415 0.071 Uiso 1 1 calc R U . . .
C46 C 0.1423(10) 0.9261(4) -0.0199(11) 0.065(3) Uani 1 1 d . . . . .
H46A H 0.0839 0.9098 -0.0742 0.098 Uiso 1 1 calc R U . . .
H46B H 0.1226 0.9549 -0.0335 0.098 Uiso 1 1 calc R U . . .
H46C H 0.1328 0.9189 0.0507 0.098 Uiso 1 1 calc R U . . .
C47 C 0.4733(9) 0.7806(2) 0.0736(8) 0.037(2) Uani 1 1 d . . . . .
H47 H 0.471 0.7681 0.0031 0.044 Uiso 1 1 calc R U . . .
C48 C 0.6081(10) 0.7885(3) 0.1314(10) 0.055(3) Uani 1 1 d . . . . .
H48A H 0.6112 0.8031 0.1976 0.082 Uiso 1 1 calc R U . . .
H48B H 0.6484 0.8049 0.0866 0.082 Uiso 1 1 calc R U . . .
H48C H 0.6535 0.7628 0.1482 0.082 Uiso 1 1 calc R U . . .
C49 C 0.4134(12) 0.7515(3) 0.1365(9) 0.052(3) Uani 1 1 d . . . . .
H49A H 0.4087 0.7643 0.2033 0.078 Uiso 1 1 calc R U . . .
H49B H 0.4652 0.7269 0.1523 0.078 Uiso 1 1 calc R U . . .
H49C H 0.3275 0.7445 0.0945 0.078 Uiso 1 1 calc R U . . .
N8 N 0.1598(6) 0.8291(2) 0.1474(6) 0.0319(17) Uani 1 1 d D . . . .
Si4 Si 0.0665(3) 0.80163(9) 0.0413(2) 0.0481(7) Uani 1 1 d D U . . .
C50 C -0.0913(17) 0.8313(8) -0.0056(14) 0.0475(15) Uani 0.58(5) 1 d D U P B 1
H50A H -0.1319 0.8332 0.0531 0.071 Uiso 0.58(5) 1 calc R U P B 1
H50B H -0.1482 0.8172 -0.0657 0.071 Uiso 0.58(5) 1 calc R U P B 1
H50C H -0.0738 0.8585 -0.0279 0.071 Uiso 0.58(5) 1 calc R U P B 1
C51 C 0.131(2) 0.7965(9) -0.0764(15) 0.0499(14) Uani 0.58(5) 1 d D U P B 1
H51A H 0.1845 0.8199 -0.0807 0.075 Uiso 0.58(5) 1 calc R U P B 1
H51B H 0.0608 0.795 -0.1412 0.075 Uiso 0.58(5) 1 calc R U P B 1
H51C H 0.1823 0.7718 -0.0697 0.075 Uiso 0.58(5) 1 calc R U P B 1
C52 C 0.030(3) 0.7488(5) 0.0763(18) 0.0495(15) Uani 0.58(5) 1 d D U P B 1
H52A H 0.0692 0.7439 0.152 0.074 Uiso 0.58(5) 1 calc R U P B 1
H52B H 0.063 0.7295 0.0332 0.074 Uiso 0.58(5) 1 calc R U P B 1
H52C H -0.0627 0.7455 0.0618 0.074 Uiso 0.58(5) 1 calc R U P B 1
C50' C -0.1056(18) 0.8177(13) -0.003(2) 0.0482(15) Uani 0.42(5) 1 d D U P B 2
H50D H -0.1215 0.8388 0.0447 0.072 Uiso 0.42(5) 1 calc R U P B 2
H50E H -0.1604 0.7944 -0.001 0.072 Uiso 0.42(5) 1 calc R U P B 2
H50F H -0.1243 0.8282 -0.0759 0.072 Uiso 0.42(5) 1 calc R U P B 2
C51' C 0.114(3) 0.8006(12) -0.0854(18) 0.0496(15) Uani 0.42(5) 1 d D U P B 2
H51D H 0.152 0.8266 -0.0958 0.074 Uiso 0.42(5) 1 calc R U P B 2
H51E H 0.0388 0.7957 -0.1447 0.074 Uiso 0.42(5) 1 calc R U P B 2
H51F H 0.176 0.779 -0.0827 0.074 Uiso 0.42(5) 1 calc R U P B 2
C52' C 0.071(4) 0.7464(6) 0.087(2) 0.0494(15) Uani 0.42(5) 1 d D U P B 2
H52D H 0.1455 0.7329 0.0735 0.074 Uiso 0.42(5) 1 calc R U P B 2
H52E H -0.0064 0.7325 0.0479 0.074 Uiso 0.42(5) 1 calc R U P B 2
H52F H 0.0772 0.7455 0.1637 0.074 Uiso 0.42(5) 1 calc R U P B 2
C53 C 0.0074(11) 0.8922(3) 0.2228(10) 0.060(3) Uani 1 1 d . . . . .
H53A H 0.072 0.9135 0.2404 0.089 Uiso 1 1 calc R U . . .
H53B H -0.0528 0.8955 0.2665 0.089 Uiso 1 1 calc R U . . .
H53C H -0.0383 0.8941 0.1472 0.089 Uiso 1 1 calc R U . . .
C54 C 0.1911(9) 0.8391(3) 0.3890(8) 0.048(3) Uani 1 1 d . . . . .
H54A H 0.2447 0.8149 0.3979 0.072 Uiso 1 1 calc R U . . .
H54B H 0.1382 0.8382 0.4394 0.072 Uiso 1 1 calc R U . . .
H54C H 0.2452 0.8632 0.4027 0.072 Uiso 1 1 calc R U . . .
C55 C -0.0362(10) 0.8028(4) 0.2608(9) 0.067(3) Uani 1 1 d . . . . .
H55A H -0.0932 0.7978 0.19 0.101 Uiso 1 1 calc R U . . .
H55B H -0.0855 0.8131 0.3083 0.101 Uiso 1 1 calc R U . . .
H55C H 0.0057 0.7775 0.2896 0.101 Uiso 1 1 calc R U . . .
C56 C 0.8322(7) 0.9345(2) 0.5255(6) 0.0221(16) Uani 1 1 d . . . . .
C57 C 0.9669(8) 0.9478(2) 0.5659(7) 0.0285(18) Uani 1 1 d . . . . .
C58 C 1.0546(9) 0.9358(3) 0.5138(9) 0.045(2) Uani 1 1 d . . . . .
H58 H 1.0296 0.9208 0.4495 0.054 Uiso 1 1 calc R U . . .
C59 C 1.1833(10) 0.9463(3) 0.5582(10) 0.056(3) Uani 1 1 d . . . . .
H59 H 1.2451 0.9382 0.5227 0.067 Uiso 1 1 calc R U . . .
C60 C 1.2212(9) 0.9679(3) 0.6507(9) 0.051(3) Uani 1 1 d . . . . .
H60 H 1.3085 0.9738 0.6813 0.061 Uiso 1 1 calc R U . . .
C61 C 1.1308(9) 0.9809(3) 0.6978(9) 0.051(3) Uani 1 1 d . . . . .
H61 H 1.155 0.997 0.7603 0.061 Uiso 1 1 calc R U . . .
C62 C 1.0048(9) 0.9710(3) 0.6566(8) 0.041(2) Uani 1 1 d . . . . .
H62 H 0.9434 0.9802 0.6912 0.049 Uiso 1 1 calc R U . . .
N9 N 0.7379(6) 0.95552(18) 0.4671(6) 0.0269(15) Uani 1 1 d D . . . .
C63 C 0.7342(9) 0.9945(2) 0.4112(8) 0.0392(19) Uani 1 1 d D U . . .
C64 C 0.829(2) 0.9975(8) 0.345(2) 0.052(4) Uani 0.60(5) 1 d D U P C 1
H64A H 0.9152 0.9979 0.3925 0.078 Uiso 0.60(5) 1 calc R U P C 1
H64B H 0.8134 1.0224 0.3032 0.078 Uiso 0.60(5) 1 calc R U P C 1
H64C H 0.8191 0.9742 0.2975 0.078 Uiso 0.60(5) 1 calc R U P C 1
C65 C 0.765(3) 1.0282(5) 0.4968(18) 0.048(5) Uani 0.60(5) 1 d D U P C 1
H65A H 0.7018 1.0278 0.5383 0.072 Uiso 0.60(5) 1 calc R U P C 1
H65B H 0.7627 1.0546 0.4618 0.072 Uiso 0.60(5) 1 calc R U P C 1
H65C H 0.8499 1.0237 0.5443 0.072 Uiso 0.60(5) 1 calc R U P C 1
C66 C 0.5968(16) 0.9996(9) 0.343(2) 0.045(5) Uani 0.60(5) 1 d D U P C 1
H66A H 0.5799 0.9801 0.2842 0.068 Uiso 0.60(5) 1 calc R U P C 1
H66B H 0.5853 1.0271 0.3137 0.068 Uiso 0.60(5) 1 calc R U P C 1
H66C H 0.5377 0.995 0.3868 0.068 Uiso 0.60(5) 1 calc R U P C 1
C64' C 0.789(4) 0.9867(10) 0.315(2) 0.046(5) Uani 0.40(5) 1 d D U P C 2
H64D H 0.8775 0.978 0.3399 0.069 Uiso 0.40(5) 1 calc R U P C 2
H64E H 0.784 1.0116 0.2731 0.069 Uiso 0.40(5) 1 calc R U P C 2
H64F H 0.7389 0.9654 0.2698 0.069 Uiso 0.40(5) 1 calc R U P C 2
C65' C 0.802(4) 1.0288(8) 0.479(3) 0.048(6) Uani 0.40(5) 1 d D U P C 2
H65D H 0.815 1.0223 0.5542 0.071 Uiso 0.40(5) 1 calc R U P C 2
H65E H 0.7513 1.0535 0.4617 0.071 Uiso 0.40(5) 1 calc R U P C 2
H65F H 0.8851 1.0331 0.4639 0.071 Uiso 0.40(5) 1 calc R U P C 2
C66' C 0.591(2) 1.0038(12) 0.363(3) 0.043(5) Uani 0.40(5) 1 d D U P C 2
H66D H 0.5559 0.985 0.3047 0.065 Uiso 0.40(5) 1 calc R U P C 2
H66E H 0.5814 1.0316 0.3364 0.065 Uiso 0.40(5) 1 calc R U P C 2
H66F H 0.5455 1.0007 0.4186 0.065 Uiso 0.40(5) 1 calc R U P C 2
N10 N 0.7931(7) 0.89717(18) 0.5466(6) 0.0272(15) Uani 1 1 d D . . . .
C67 C 0.8502(9) 0.8672(3) 0.6279(8) 0.039(2) Uani 1 1 d D U . . .
C68 C 0.962(2) 0.8471(8) 0.597(3) 0.039(6) Uani 0.54(7) 1 d D U P D 1
H68A H 0.9339 0.8371 0.5237 0.058 Uiso 0.54(7) 1 calc R U P D 1
H68B H 0.9934 0.8244 0.6453 0.058 Uiso 0.54(7) 1 calc R U P D 1
H68C H 1.0304 0.8669 0.6026 0.058 Uiso 0.54(7) 1 calc R U P D 1
C69 C 0.897(4) 0.8862(9) 0.7395(15) 0.057(7) Uani 0.54(7) 1 d D U P D 1
H69A H 0.9758 0.9014 0.7439 0.085 Uiso 0.54(7) 1 calc R U P D 1
H69B H 0.914 0.8648 0.7934 0.085 Uiso 0.54(7) 1 calc R U P D 1
H69C H 0.8321 0.9045 0.7522 0.085 Uiso 0.54(7) 1 calc R U P D 1
C70 C 0.749(3) 0.8353(8) 0.628(3) 0.035(6) Uani 0.54(7) 1 d D U P D 1
H70A H 0.683 0.8469 0.6573 0.052 Uiso 0.54(7) 1 calc R U P D 1
H70B H 0.7883 0.8121 0.6708 0.052 Uiso 0.54(7) 1 calc R U P D 1
H70C H 0.7109 0.8264 0.5543 0.052 Uiso 0.54(7) 1 calc R U P D 1
C68' C 0.982(2) 0.8536(12) 0.631(4) 0.053(8) Uani 0.46(7) 1 d D U P D 2
H68D H 0.9899 0.8506 0.558 0.079 Uiso 0.46(7) 1 calc R U P D 2
H68E H 0.9987 0.8275 0.6678 0.079 Uiso 0.46(7) 1 calc R U P D 2
H68F H 1.0433 0.8736 0.6689 0.079 Uiso 0.46(7) 1 calc R U P D 2
C69' C 0.844(5) 0.8855(10) 0.7368(18) 0.057(8) Uani 0.46(7) 1 d D U P D 2
H69D H 0.8919 0.9109 0.7488 0.086 Uiso 0.46(7) 1 calc R U P D 2
H69E H 0.8819 0.8664 0.794 0.086 Uiso 0.46(7) 1 calc R U P D 2
H69F H 0.7555 0.8906 0.736 0.086 Uiso 0.46(7) 1 calc R U P D 2
C70' C 0.759(3) 0.8310(8) 0.604(3) 0.032(7) Uani 0.46(7) 1 d D U P D 2
H70D H 0.6817 0.8374 0.6261 0.048 Uiso 0.46(7) 1 calc R U P D 2
H70E H 0.8003 0.8073 0.6436 0.048 Uiso 0.46(7) 1 calc R U P D 2
H70F H 0.7364 0.8252 0.5276 0.048 Uiso 0.46(7) 1 calc R U P D 2
N1 N 0.2724(6) 0.68174(19) 0.5351(5) 0.0281(15) Uani 1 1 d . . . . .
N2 N 0.2017(6) 0.62087(18) 0.4973(5) 0.0264(14) Uani 1 1 d . . . . .
N3 N 0.0388(6) 0.6670(2) 0.6265(6) 0.0343(17) Uani 1 1 d . . . . .
N5 N 0.6264(6) 0.54491(18) 0.9443(5) 0.0254(15) Uani 1 1 d . . . . .
N6 N 0.3152(6) 0.87704(19) 0.0154(6) 0.0307(16) Uani 1 1 d . . . . .
N7 N 0.3962(7) 0.81785(19) 0.0554(6) 0.0303(16) Uani 1 1 d . . . . .
O1 O 0.3662(7) 0.7030(2) 0.8803(6) 0.0541(19) Uani 1 1 d . . . . .
O2 O 0.5319(7) 0.6109(3) 0.6525(6) 0.061(2) Uani 1 1 d . . . . .
O3 O 0.1735(7) 0.5585(2) 0.7938(6) 0.0529(19) Uani 1 1 d . . . . .
O4 O 0.2877(7) 0.9403(2) 0.3125(6) 0.0530(18) Uani 1 1 d . . . . .
O5 O 0.6466(7) 0.8924(2) 0.1729(6) 0.056(2) Uani 1 1 d . . . . .
O6 O 0.4827(7) 0.79708(19) 0.4034(6) 0.0541(19) Uani 1 1 d . . . . .
Si1 Si -0.0639(3) 0.68909(8) 0.5140(2) 0.0417(6) Uani 1 1 d . . . . .
Si2 Si -0.0327(2) 0.65637(10) 0.7307(2) 0.0458(7) Uani 1 1 d . . . . .
Si3 Si 0.0871(2) 0.84096(8) 0.2502(2) 0.0392(6) Uani 1 1 d . . . . .
Fe1 Fe 0.34900(10) 0.62375(3) 0.77878(9) 0.0249(3) Uani 1 1 d . . . . .
Fe2 Fe 0.46524(11) 0.87617(3) 0.29915(9) 0.0257(3) Uani 1 1 d . . . . .
Ge1 Ge 0.20336(7) 0.64855(2) 0.63247(6) 0.0226(2) Uani 1 1 d . . . . .
Ge2 Ge 0.32320(7) 0.84983(2) 0.15257(6) 0.0237(2) Uani 1 1 d . . . . .
Sn1 Sn 0.48998(4) 0.59314(2) 0.93169(4) 0.02265(18) Uani 1 1 d . . . . .
Sn2 Sn 0.60241(4) 0.90706(2) 0.45355(4) 0.02335(18) Uani 1 1 d . . . . .
Cl1 Cl 0.4163(2) 0.57188(9) 1.08061(19) 0.0496(7) Uani 1 1 d . . . . .
Cl2 Cl 0.5232(2) 0.92838(9) 0.5997(2) 0.0509(7) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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
C1 O1 1.114(10) . ?
C1 Fe1 1.804(9) . ?
C2 O2 1.157(11) . ?
C2 Fe1 1.770(9) . ?
C3 O3 1.155(10) . ?
C3 Fe1 1.770(9) . ?
C4 N2 1.348(10) . ?
C4 N1 1.351(10) . ?
C4 C5 1.540(11) . ?
C5 C7 1.536(14) . ?
C5 C6 1.541(15) . ?
C5 C8 1.571(13) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 N1 1.467(10) . ?
C9 C11 1.512(14) . ?
C9 C10 1.529(13) . ?
C9 H9 1 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 N2 1.466(10) . ?
C12 C14 1.486(14) . ?
C12 C13 1.508(12) . ?
C12 H12 1 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 Si1 1.857(11) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 Si1 1.895(12) . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 Si1 1.890(12) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 Si2 1.870(12) . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 Si2 1.866(10) . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 Si2 1.876(12) . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 N4 1.302(10) . ?
C21 N5 1.335(10) . ?
C21 C22 1.496(10) . ?
C22 C27 1.369(12) . ?
C22 C23 1.395(11) . ?
C23 C24 1.388(13) . ?
C23 H23 0.95 . ?
C24 C25 1.339(15) . ?
C24 H24 0.95 . ?
C25 C26 1.386(15) . ?
C25 H25 0.95 . ?
C26 C27 1.383(13) . ?
C26 H26 0.95 . ?
C27 H27 0.95 . ?
N4 C28 1.477(11) . ?
N4 Sn1 2.129(6) . ?
C28 C30 1.486(16) . ?
C28 C30' 1.50(2) . ?
C28 C31 1.523(14) . ?
C28 C31' 1.55(2) . ?
C28 C29' 1.56(3) . ?
C28 C29 1.591(17) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C29' H29D 0.98 . ?
C29' H29E 0.98 . ?
C29' H29F 0.98 . ?
C30' H30D 0.98 . ?
C30' H30E 0.98 . ?
C30' H30F 0.98 . ?
C31' H31D 0.98 . ?
C31' H31E 0.98 . ?
C31' H31F 0.98 . ?
C32 N5 1.471(10) . ?
C32 C35 1.503(14) . ?
C32 C34 1.522(15) . ?
C32 C33 1.545(13) . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 O4 1.143(10) . ?
C36 Fe2 1.764(9) . ?
C37 O5 1.145(10) . ?
C37 Fe2 1.787(9) . ?
C38 O6 1.144(10) . ?
C38 Fe2 1.786(9) . ?
C39 N7 1.330(10) . ?
C39 N6 1.340(10) . ?
C39 C40 1.560(11) . ?
C40 C43 1.534(13) . ?
C40 C41 1.545(12) . ?
C40 C42 1.559(15) . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C44 N6 1.462(10) . ?
C44 C45 1.519(13) . ?
C44 C46 1.544(13) . ?
C44 H44 1 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C47 N7 1.475(10) . ?
C47 C48 1.487(14) . ?
C47 C49 1.517(12) . ?
C47 H47 1 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
N8 Si4 1.739(7) . ?
N8 Si3 1.768(7) . ?
N8 Ge2 1.894(6) . ?
Si4 C51' 1.853(17) . ?
Si4 C51 1.854(14) . ?
Si4 C52 1.875(14) . ?
Si4 C50' 1.888(18) . ?
Si4 C52' 1.919(17) . ?
Si4 C50 1.934(15) . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C50' H50D 0.98 . ?
C50' H50E 0.98 . ?
C50' H50F 0.98 . ?
C51' H51D 0.98 . ?
C51' H51E 0.98 . ?
C51' H51F 0.98 . ?
C52' H52D 0.98 . ?
C52' H52E 0.98 . ?
C52' H52F 0.98 . ?
C53 Si3 1.894(11) . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 0.98 . ?
C54 Si3 1.864(11) . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?
C55 Si3 1.875(10) . ?
C55 H55A 0.98 . ?
C55 H55B 0.98 . ?
C55 H55C 0.98 . ?
C56 N9 1.306(10) . ?
C56 N10 1.359(9) . ?
C56 C57 1.489(11) . ?
C57 C58 1.367(12) . ?
C57 C62 1.376(12) . ?
C58 C59 1.413(14) . ?
C58 H58 0.95 . ?
C59 C60 1.368(16) . ?
C59 H59 0.95 . ?
C60 C61 1.358(15) . ?
C60 H60 0.95 . ?
C61 C62 1.376(13) . ?
C61 H61 0.95 . ?
C62 H62 0.95 . ?
N9 C63 1.475(10) . ?
N9 Sn2 2.155(6) . ?
C63 C64 1.506(16) . ?
C63 C65' 1.51(2) . ?
C63 C66 1.537(17) . ?
C63 C64' 1.545(19) . ?
C63 C65 1.551(17) . ?
C63 C66' 1.55(2) . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C65 H65A 0.98 . ?
C65 H65B 0.98 . ?
C65 H65C 0.98 . ?
C66 H66A 0.98 . ?
C66 H66B 0.98 . ?
C66 H66C 0.98 . ?
C64' H64D 0.98 . ?
C64' H64E 0.98 . ?
C64' H64F 0.98 . ?
C65' H65D 0.98 . ?
C65' H65E 0.98 . ?
C65' H65F 0.98 . ?
C66' H66D 0.98 . ?
C66' H66E 0.98 . ?
C66' H66F 0.98 . ?
N10 C67 1.463(10) . ?
N10 Sn2 2.138(7) . ?
C67 C68' 1.49(2) . ?
C67 C70 1.526(17) . ?
C67 C68 1.531(18) . ?
C67 C70' 1.535(18) . ?
C67 C69 1.542(19) . ?
C67 C69' 1.56(2) . ?
C68 H68A 0.98 . ?
C68 H68B 0.98 . ?
C68 H68C 0.98 . ?
C69 H69A 0.98 . ?
C69 H69B 0.98 . ?
C69 H69C 0.98 . ?
C70 H70A 0.98 . ?
C70 H70B 0.98 . ?
C70 H70C 0.98 . ?
C68' H68D 0.98 . ?
C68' H68E 0.98 . ?
C68' H68F 0.98 . ?
C69' H69D 0.98 . ?
C69' H69E 0.98 . ?
C69' H69F 0.98 . ?
C70' H70D 0.98 . ?
C70' H70E 0.98 . ?
C70' H70F 0.98 . ?
N1 Ge1 1.969(7) . ?
N2 Ge1 1.978(6) . ?
N3 Si1 1.751(8) . ?
N3 Si2 1.767(8) . ?
N3 Ge1 1.877(7) . ?
N5 Sn1 2.157(6) . ?
N6 Ge2 1.980(7) . ?
N7 Ge2 1.970(7) . ?
Fe1 Ge1 2.2869(14) . ?
Fe1 Sn1 2.3957(12) . ?
Fe2 Ge2 2.2897(14) . ?
Fe2 Sn2 2.3955(13) . ?
Sn1 Cl1 2.389(2) . ?
Sn2 Cl2 2.391(2) . ?

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
O1 C1 Fe1 177.5(9) . . ?
O2 C2 Fe1 179.0(9) . . ?
O3 C3 Fe1 178.0(9) . . ?
N2 C4 N1 106.7(7) . . ?
N2 C4 C5 124.4(7) . . ?
N1 C4 C5 128.9(7) . . ?
C7 C5 C4 115.4(8) . . ?
C7 C5 C6 106.2(9) . . ?
C4 C5 C6 111.5(8) . . ?
C7 C5 C8 105.5(9) . . ?
C4 C5 C8 108.6(7) . . ?
C6 C5 C8 109.3(8) . . ?
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 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C11 107.6(8) . . ?
N1 C9 C10 112.7(8) . . ?
C11 C9 C10 110.1(9) . . ?
N1 C9 H9 108.8 . . ?
C11 C9 H9 108.8 . . ?
C10 C9 H9 108.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C14 109.8(8) . . ?
N2 C12 C13 111.2(7) . . ?
C14 C12 C13 109.8(8) . . ?
N2 C12 H12 108.6 . . ?
C14 C12 H12 108.6 . . ?
C13 C12 H12 108.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C21 N5 111.3(6) . . ?
N4 C21 C22 125.0(7) . . ?
N5 C21 C22 123.6(7) . . ?
C27 C22 C23 118.2(8) . . ?
C27 C22 C21 121.9(7) . . ?
C23 C22 C21 119.5(7) . . ?
C24 C23 C22 119.9(9) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 121.0(9) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 120.4(9) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 119.0(9) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C22 C27 C26 121.6(9) . . ?
C22 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C21 N4 C28 130.3(7) . . ?
C21 N4 Sn1 95.0(5) . . ?
C28 N4 Sn1 132.3(6) . . ?
N4 C28 C30 115.5(11) . . ?
N4 C28 C30' 116(2) . . ?
N4 C28 C31 106.7(8) . . ?
C30 C28 C31 114.8(12) . . ?
N4 C28 C31' 100.3(17) . . ?
C30' C28 C31' 109(2) . . ?
N4 C28 C29' 110.5(18) . . ?
C30' C28 C29' 112(2) . . ?
C31' C28 C29' 108(2) . . ?
N4 C28 C29 107.5(9) . . ?
C30 C28 C29 109.6(12) . . ?
C31 C28 C29 101.6(12) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C29' H29D 109.5 . . ?
C28 C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C28 C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C28 C30' H30D 109.5 . . ?
C28 C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C28 C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C28 C31' H31D 109.5 . . ?
C28 C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
C28 C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
N5 C32 C35 111.4(8) . . ?
N5 C32 C34 111.5(9) . . ?
C35 C32 C34 112.7(11) . . ?
N5 C32 C33 105.7(7) . . ?
C35 C32 C33 107.5(10) . . ?
C34 C32 C33 107.5(8) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O4 C36 Fe2 177.7(9) . . ?
O5 C37 Fe2 178.6(8) . . ?
O6 C38 Fe2 178.3(8) . . ?
N7 C39 N6 107.6(7) . . ?
N7 C39 C40 128.4(7) . . ?
N6 C39 C40 124.0(7) . . ?
C43 C40 C41 107.7(8) . . ?
C43 C40 C42 105.5(9) . . ?
C41 C40 C42 111.5(8) . . ?
C43 C40 C39 114.6(7) . . ?
C41 C40 C39 108.3(7) . . ?
C42 C40 C39 109.2(8) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N6 C44 C45 112.0(8) . . ?
N6 C44 C46 108.4(7) . . ?
C45 C44 C46 110.8(9) . . ?
N6 C44 H44 108.5 . . ?
C45 C44 H44 108.5 . . ?
C46 C44 H44 108.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N7 C47 C48 112.3(7) . . ?
N7 C47 C49 108.0(7) . . ?
C48 C47 C49 110.3(9) . . ?
N7 C47 H47 108.7 . . ?
C48 C47 H47 108.7 . . ?
C49 C47 H47 108.7 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si4 N8 Si3 115.6(3) . . ?
Si4 N8 Ge2 124.5(4) . . ?
Si3 N8 Ge2 119.8(4) . . ?
N8 Si4 C51' 118.3(12) . . ?
N8 Si4 C51 115.7(9) . . ?
N8 Si4 C52 114.3(8) . . ?
C51 Si4 C52 105.4(10) . . ?
N8 Si4 C50' 115.0(11) . . ?
C51' Si4 C50' 102.7(12) . . ?
N8 Si4 C52' 106.7(10) . . ?
C51' Si4 C52' 105.6(13) . . ?
C50' Si4 C52' 107.9(10) . . ?
N8 Si4 C50 105.8(8) . . ?
C51 Si4 C50 106.6(9) . . ?
C52 Si4 C50 108.7(7) . . ?
Si4 C50 H50A 109.5 . . ?
Si4 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si4 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si4 C51 H51A 109.5 . . ?
Si4 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si4 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si4 C52 H52A 109.5 . . ?
Si4 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si4 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si4 C50' H50D 109.5 . . ?
Si4 C50' H50E 109.5 . . ?
H50D C50' H50E 109.5 . . ?
Si4 C50' H50F 109.5 . . ?
H50D C50' H50F 109.5 . . ?
H50E C50' H50F 109.5 . . ?
Si4 C51' H51D 109.5 . . ?
Si4 C51' H51E 109.5 . . ?
H51D C51' H51E 109.5 . . ?
Si4 C51' H51F 109.5 . . ?
H51D C51' H51F 109.5 . . ?
H51E C51' H51F 109.5 . . ?
Si4 C52' H52D 109.5 . . ?
Si4 C52' H52E 109.5 . . ?
H52D C52' H52E 109.5 . . ?
Si4 C52' H52F 109.5 . . ?
H52D C52' H52F 109.5 . . ?
H52E C52' H52F 109.5 . . ?
Si3 C53 H53A 109.5 . . ?
Si3 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si3 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si3 C54 H54A 109.5 . . ?
Si3 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si3 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si3 C55 H55A 109.5 . . ?
Si3 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si3 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N9 C56 N10 111.1(7) . . ?
N9 C56 C57 126.9(7) . . ?
N10 C56 C57 122.0(7) . . ?
C58 C57 C62 119.6(8) . . ?
C58 C57 C56 119.4(8) . . ?
C62 C57 C56 120.9(7) . . ?
C57 C58 C59 118.3(10) . . ?
C57 C58 H58 120.8 . . ?
C59 C58 H58 120.8 . . ?
C60 C59 C58 121.7(9) . . ?
C60 C59 H59 119.1 . . ?
C58 C59 H59 119.1 . . ?
C61 C60 C59 118.3(9) . . ?
C61 C60 H60 120.8 . . ?
C59 C60 H60 120.8 . . ?
C60 C61 C62 121.1(10) . . ?
C60 C61 H61 119.5 . . ?
C62 C61 H61 119.5 . . ?
C61 C62 C57 120.8(9) . . ?
C61 C62 H62 119.6 . . ?
C57 C62 H62 119.6 . . ?
C56 N9 C63 131.8(7) . . ?
C56 N9 Sn2 94.0(4) . . ?
C63 N9 Sn2 132.8(6) . . ?
N9 C63 C64 113.9(10) . . ?
N9 C63 C65' 115.3(15) . . ?
N9 C63 C66 106.2(12) . . ?
C64 C63 C66 111.7(14) . . ?
N9 C63 C64' 106.7(12) . . ?
C65' C63 C64' 111.3(16) . . ?
N9 C63 C65 107.6(11) . . ?
C64 C63 C65 108.0(12) . . ?
C66 C63 C65 109.3(13) . . ?
N9 C63 C66' 105.5(16) . . ?
C65' C63 C66' 111.9(18) . . ?
C64' C63 C66' 105.5(18) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C63 C64' H64D 109.5 . . ?
C63 C64' H64E 109.5 . . ?
H64D C64' H64E 109.5 . . ?
C63 C64' H64F 109.5 . . ?
H64D C64' H64F 109.5 . . ?
H64E C64' H64F 109.5 . . ?
C63 C65' H65D 109.5 . . ?
C63 C65' H65E 109.5 . . ?
H65D C65' H65E 109.5 . . ?
C63 C65' H65F 109.5 . . ?
H65D C65' H65F 109.5 . . ?
H65E C65' H65F 109.5 . . ?
C63 C66' H66D 109.5 . . ?
C63 C66' H66E 109.5 . . ?
H66D C66' H66E 109.5 . . ?
C63 C66' H66F 109.5 . . ?
H66D C66' H66F 109.5 . . ?
H66E C66' H66F 109.5 . . ?
C56 N10 C67 131.7(7) . . ?
C56 N10 Sn2 93.2(5) . . ?
C67 N10 Sn2 132.7(5) . . ?
N10 C67 C68' 116.6(17) . . ?
N10 C67 C70 107.3(15) . . ?
N10 C67 C68 108.8(13) . . ?
C70 C67 C68 108.8(14) . . ?
N10 C67 C70' 104.6(14) . . ?
C68' C67 C70' 109.7(17) . . ?
N10 C67 C69 112.2(13) . . ?
C70 C67 C69 110.2(16) . . ?
C68 C67 C69 109.4(15) . . ?
N10 C67 C69' 106.4(15) . . ?
C68' C67 C69' 111.2(17) . . ?
C70' C67 C69' 107.8(17) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C67 C68' H68D 109.5 . . ?
C67 C68' H68E 109.5 . . ?
H68D C68' H68E 109.5 . . ?
C67 C68' H68F 109.5 . . ?
H68D C68' H68F 109.5 . . ?
H68E C68' H68F 109.5 . . ?
C67 C69' H69D 109.5 . . ?
C67 C69' H69E 109.5 . . ?
H69D C69' H69E 109.5 . . ?
C67 C69' H69F 109.5 . . ?
H69D C69' H69F 109.5 . . ?
H69E C69' H69F 109.5 . . ?
C67 C70' H70D 109.5 . . ?
C67 C70' H70E 109.5 . . ?
H70D C70' H70E 109.5 . . ?
C67 C70' H70F 109.5 . . ?
H70D C70' H70F 109.5 . . ?
H70E C70' H70F 109.5 . . ?
C4 N1 C9 133.3(7) . . ?
C4 N1 Ge1 93.1(5) . . ?
C9 N1 Ge1 131.6(6) . . ?
C4 N2 C12 132.9(7) . . ?
C4 N2 Ge1 92.8(5) . . ?
C12 N2 Ge1 133.1(5) . . ?
Si1 N3 Si2 114.2(4) . . ?
Si1 N3 Ge1 124.4(4) . . ?
Si2 N3 Ge1 120.8(4) . . ?
C21 N5 C32 132.4(7) . . ?
C21 N5 Sn1 92.7(4) . . ?
C32 N5 Sn1 134.1(6) . . ?
C39 N6 C44 132.7(7) . . ?
C39 N6 Ge2 92.3(5) . . ?
C44 N6 Ge2 133.0(5) . . ?
C39 N7 C47 133.3(7) . . ?
C39 N7 Ge2 93.0(5) . . ?
C47 N7 Ge2 130.9(6) . . ?
N3 Si1 C15 116.7(4) . . ?
N3 Si1 C17 111.0(5) . . ?
C15 Si1 C17 105.1(6) . . ?
N3 Si1 C16 110.9(5) . . ?
C15 Si1 C16 104.4(5) . . ?
C17 Si1 C16 108.1(6) . . ?
N3 Si2 C19 115.3(4) . . ?
N3 Si2 C18 109.6(4) . . ?
C19 Si2 C18 110.1(5) . . ?
N3 Si2 C20 111.1(5) . . ?
C19 Si2 C20 101.1(6) . . ?
C18 Si2 C20 109.3(7) . . ?
N8 Si3 C54 116.5(4) . . ?
N8 Si3 C55 112.2(5) . . ?
C54 Si3 C55 99.9(5) . . ?
N8 Si3 C53 109.3(4) . . ?
C54 Si3 C53 110.1(5) . . ?
C55 Si3 C53 108.3(6) . . ?
C3 Fe1 C2 119.5(4) . . ?
C3 Fe1 C1 125.6(4) . . ?
C2 Fe1 C1 114.9(4) . . ?
C3 Fe1 Ge1 89.1(3) . . ?
C2 Fe1 Ge1 90.9(3) . . ?
C1 Fe1 Ge1 90.5(3) . . ?
C3 Fe1 Sn1 86.2(3) . . ?
C2 Fe1 Sn1 91.0(3) . . ?
C1 Fe1 Sn1 92.6(3) . . ?
Ge1 Fe1 Sn1 175.27(6) . . ?
C36 Fe2 C38 124.7(4) . . ?
C36 Fe2 C37 118.3(4) . . ?
C38 Fe2 C37 117.0(4) . . ?
C36 Fe2 Ge2 90.5(3) . . ?
C38 Fe2 Ge2 90.2(3) . . ?
C37 Fe2 Ge2 90.1(3) . . ?
C36 Fe2 Sn2 85.4(3) . . ?
C38 Fe2 Sn2 91.9(3) . . ?
C37 Fe2 Sn2 92.1(3) . . ?
Ge2 Fe2 Sn2 175.94(6) . . ?
N3 Ge1 N1 108.3(3) . . ?
N3 Ge1 N2 109.2(3) . . ?
N1 Ge1 N2 66.6(3) . . ?
N3 Ge1 Fe1 126.7(2) . . ?
N1 Ge1 Fe1 115.9(2) . . ?
N2 Ge1 Fe1 114.59(19) . . ?
N8 Ge2 N7 108.5(3) . . ?
N8 Ge2 N6 108.3(3) . . ?
N7 Ge2 N6 66.1(3) . . ?
N8 Ge2 Fe2 126.3(2) . . ?
N7 Ge2 Fe2 116.1(2) . . ?
N6 Ge2 Fe2 116.0(2) . . ?
N4 Sn1 N5 61.0(2) . . ?
N4 Sn1 Cl1 96.7(2) . . ?
N5 Sn1 Cl1 95.26(18) . . ?
N4 Sn1 Fe1 134.11(18) . . ?
N5 Sn1 Fe1 130.90(18) . . ?
Cl1 Sn1 Fe1 121.28(7) . . ?
N10 Sn2 N9 61.6(2) . . ?
N10 Sn2 Cl2 95.44(19) . . ?
N9 Sn2 Cl2 95.61(19) . . ?
N10 Sn2 Fe2 135.20(17) . . ?
N9 Sn2 Fe2 130.50(19) . . ?
Cl2 Sn2 Fe2 121.10(7) . . ?

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1875505'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;CNRS
France
;
_audit_update_record             
;
2018-10-26 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;


#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C35 H64 Cl Fe Ge N5 O3 Si3'
_chemical_formula_sum            'C35 H64 Cl Fe Ge N5 O3 Si3'
_chemical_formula_weight         851.09

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.0059(14)
_cell_length_b                   9.9312(6)
_cell_length_c                   19.8961(13)
_cell_angle_alpha                90
_cell_angle_beta                 101.860(2)
_cell_angle_gamma                90
_cell_volume                     4448.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9250
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      37.15

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.22
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1800
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_correction_T_min  0.6779
_exptl_absorpt_correction_T_max  0.7476

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_monochromator  triumph
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_number            181117
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.937
_diffrn_reflns_theta_max         32.031
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             15462
_reflns_number_gt                13332
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       APEX2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0341P)²+3.7677P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         15462
_refine_ls_number_parameters     487
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0928
_refine_ls_wR_factor_gt          0.0827
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.068

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.26333(7) 0.56807(17) 0.59155(9) 0.0280(3) Uani 1 1 d . . . . .
C2 C 0.28916(8) 0.25917(17) 0.58449(9) 0.0280(3) Uani 1 1 d . . . . .
C3 C 0.32380(7) 0.39081(18) 0.71571(9) 0.0280(3) Uani 1 1 d . . . . .
C4 C 0.14508(7) 0.16404(16) 0.57995(8) 0.0239(3) Uani 1 1 d . . . . .
C5 C 0.12391(9) 0.03460(19) 0.53949(11) 0.0354(4) Uani 1 1 d . . . . .
C6 C 0.08334(12) 0.0609(3) 0.46928(13) 0.0549(6) Uani 1 1 d . . . . .
H6A H 0.0486 0.1128 0.4755 0.082 Uiso 1 1 calc R U . . .
H6B H 0.0703 -0.0252 0.4472 0.082 Uiso 1 1 calc R U . . .
H6C H 0.1052 0.1119 0.4403 0.082 Uiso 1 1 calc R U . . .
C7 C 0.08729(12) -0.0540(3) 0.57965(15) 0.0560(6) Uani 1 1 d . . . . .
H7A H 0.1122 -0.08 0.6238 0.084 Uiso 1 1 calc R U . . .
H7B H 0.0737 -0.1351 0.5529 0.084 Uiso 1 1 calc R U . . .
H7C H 0.0529 -0.0031 0.5876 0.084 Uiso 1 1 calc R U . . .
C8 C 0.17858(11) -0.0432(2) 0.52719(14) 0.0477(5) Uani 1 1 d . . . . .
H8A H 0.2002 0.012 0.4997 0.072 Uiso 1 1 calc R U . . .
H8B H 0.1657 -0.1271 0.5026 0.072 Uiso 1 1 calc R U . . .
H8C H 0.2046 -0.0643 0.5714 0.072 Uiso 1 1 calc R U . . .
C9 C 0.11921(8) 0.35610(19) 0.49156(9) 0.0320(3) Uani 1 1 d . . . . .
H9 H 0.0822 0.3096 0.4675 0.038 Uiso 1 1 calc R U . . .
C10 C 0.16553(12) 0.3476(3) 0.44692(10) 0.0500(6) Uani 1 1 d . . . . .
H10A H 0.2003 0.4016 0.4676 0.075 Uiso 1 1 calc R U . . .
H10B H 0.1486 0.3821 0.4009 0.075 Uiso 1 1 calc R U . . .
H10C H 0.1775 0.2535 0.4435 0.075 Uiso 1 1 calc R U . . .
C11 C 0.10476(11) 0.5029(2) 0.50337(11) 0.0446(5) Uani 1 1 d . . . . .
H11A H 0.0727 0.5072 0.529 0.067 Uiso 1 1 calc R U . . .
H11B H 0.0921 0.5481 0.459 0.067 Uiso 1 1 calc R U . . .
H11C H 0.1402 0.5477 0.5297 0.067 Uiso 1 1 calc R U . . .
C12 C 0.19473(8) 0.05731(17) 0.69390(9) 0.0298(3) Uani 1 1 d . . . . .
H12 H 0.1868 -0.0304 0.669 0.036 Uiso 1 1 calc R U . . .
C13 C 0.26125(10) 0.0695(2) 0.72215(12) 0.0460(5) Uani 1 1 d . . . . .
H13A H 0.2822 0.0738 0.684 0.069 Uiso 1 1 calc R U . . .
H13B H 0.2751 -0.009 0.7508 0.069 Uiso 1 1 calc R U . . .
H13C H 0.2693 0.1516 0.7499 0.069 Uiso 1 1 calc R U . . .
C14 C 0.16094(14) 0.0596(3) 0.75189(14) 0.0577(7) Uani 1 1 d . . . . .
H14A H 0.168 0.1455 0.7764 0.087 Uiso 1 1 calc R U . . .
H14B H 0.1747 -0.0145 0.7838 0.087 Uiso 1 1 calc R U . . .
H14C H 0.1184 0.0491 0.7329 0.087 Uiso 1 1 calc R U . . .
C15 C 0.03108(9) 0.2891(3) 0.62598(14) 0.0491(6) Uani 1 1 d . . . . .
H15A H 0.0349 0.3102 0.579 0.074 Uiso 1 1 calc R U . . .
H15B H -0.0111 0.2835 0.6279 0.074 Uiso 1 1 calc R U . . .
H15C H 0.0504 0.2026 0.6399 0.074 Uiso 1 1 calc R U . . .
C16 C 0.05118(12) 0.3706(3) 0.77023(15) 0.0608(7) Uani 1 1 d . . . . .
H16A H 0.0645 0.2776 0.7799 0.091 Uiso 1 1 calc R U . . .
H16B H 0.0084 0.3763 0.7684 0.091 Uiso 1 1 calc R U . . .
H16C H 0.0722 0.4298 0.8066 0.091 Uiso 1 1 calc R U . . .
C17 C 0.02411(11) 0.5805(3) 0.65452(15) 0.0563(7) Uani 1 1 d . . . . .
H17A H 0.0404 0.657 0.6835 0.084 Uiso 1 1 calc R U . . .
H17B H -0.0176 0.5674 0.657 0.084 Uiso 1 1 calc R U . . .
H17C H 0.0269 0.5987 0.6069 0.084 Uiso 1 1 calc R U . . .
C18 C 0.21809(12) 0.4509(3) 0.83258(11) 0.0507(6) Uani 1 1 d . . . . .
H18A H 0.1899 0.3877 0.8462 0.076 Uiso 1 1 calc R U . . .
H18B H 0.2348 0.5091 0.8716 0.076 Uiso 1 1 calc R U . . .
H18C H 0.2502 0.4006 0.8184 0.076 Uiso 1 1 calc R U . . .
C19 C 0.23250(10) 0.6789(2) 0.73612(12) 0.0426(5) Uani 1 1 d . . . . .
H19A H 0.2689 0.6318 0.7315 0.064 Uiso 1 1 calc R U . . .
H19B H 0.2421 0.7476 0.7721 0.064 Uiso 1 1 calc R U . . .
H19C H 0.2148 0.722 0.6924 0.064 Uiso 1 1 calc R U . . .
C20 C 0.12650(12) 0.6694(3) 0.79431(15) 0.0574(7) Uani 1 1 d . . . . .
H20A H 0.1103 0.7373 0.7598 0.086 Uiso 1 1 calc R U . . .
H20B H 0.1479 0.7142 0.836 0.086 Uiso 1 1 calc R U . . .
H20C H 0.0939 0.6156 0.8052 0.086 Uiso 1 1 calc R U . . .
C21 C 0.39773(6) 0.65298(15) 0.54623(8) 0.0212(3) Uani 1 1 d . . . . .
C22 C 0.40593(7) 0.77804(16) 0.50834(8) 0.0231(3) Uani 1 1 d . . . . .
C23 C 0.45591(8) 0.79495(18) 0.48028(9) 0.0284(3) Uani 1 1 d . . . . .
H23 H 0.4872 0.7309 0.4892 0.034 Uiso 1 1 calc R U . . .
C24 C 0.45983(9) 0.90655(19) 0.43899(10) 0.0343(4) Uani 1 1 d . . . . .
H24 H 0.4937 0.9181 0.4192 0.041 Uiso 1 1 calc R U . . .
C25 C 0.41475(9) 1.00022(19) 0.42683(10) 0.0365(4) Uani 1 1 d . . . . .
H25 H 0.4173 1.0752 0.3979 0.044 Uiso 1 1 calc R U . . .
C26 C 0.36565(9) 0.98562(19) 0.45661(11) 0.0380(4) Uani 1 1 d . . . . .
H26 H 0.3352 1.0517 0.449 0.046 Uiso 1 1 calc R U . . .
C27 C 0.36102(8) 0.87400(18) 0.49760(10) 0.0321(3) Uani 1 1 d . . . . .
H27 H 0.3274 0.8636 0.518 0.039 Uiso 1 1 calc R U . . .
N4 N 0.40392(6) 0.63630(14) 0.61408(7) 0.0250(3) Uani 1 1 d D . . . .
C28 C 0.42957(9) 0.7267(2) 0.67209(9) 0.0333(4) Uani 1 1 d D U . . .
C29 C 0.4948(4) 0.7500(17) 0.6710(7) 0.057(3) Uani 0.472(19) 1 d D U P A 1
H29A H 0.5157 0.6635 0.6753 0.086 Uiso 0.472(19) 1 calc R U P A 1
H29B H 0.5125 0.8084 0.7095 0.086 Uiso 0.472(19) 1 calc R U P A 1
H29C H 0.4981 0.7931 0.6277 0.086 Uiso 0.472(19) 1 calc R U P A 1
C30 C 0.3985(7) 0.8657(10) 0.6682(6) 0.069(3) Uani 0.472(19) 1 d D U P A 1
H30A H 0.4099 0.9196 0.6317 0.103 Uiso 0.472(19) 1 calc R U P A 1
H30B H 0.4106 0.9123 0.7122 0.103 Uiso 0.472(19) 1 calc R U P A 1
H30C H 0.3554 0.853 0.6581 0.103 Uiso 0.472(19) 1 calc R U P A 1
C31 C 0.4236(4) 0.6580(11) 0.7383(4) 0.0429(17) Uani 0.472(19) 1 d D U P A 1
H31A H 0.382 0.6614 0.7431 0.064 Uiso 0.472(19) 1 calc R U P A 1
H31B H 0.4485 0.7044 0.7773 0.064 Uiso 0.472(19) 1 calc R U P A 1
H31C H 0.4362 0.564 0.7375 0.064 Uiso 0.472(19) 1 calc R U P A 1
C29' C 0.4855(4) 0.7933(10) 0.6613(6) 0.0449(18) Uani 0.528(19) 1 d D U P A 2
H29D H 0.5122 0.7252 0.6487 0.067 Uiso 0.528(19) 1 calc R U P A 2
H29E H 0.5051 0.8384 0.7037 0.067 Uiso 0.528(19) 1 calc R U P A 2
H29F H 0.4757 0.8598 0.6243 0.067 Uiso 0.528(19) 1 calc R U P A 2
C30' C 0.3824(4) 0.8299(12) 0.6800(6) 0.068(3) Uani 0.528(19) 1 d D U P A 2
H30D H 0.3719 0.8836 0.6379 0.102 Uiso 0.528(19) 1 calc R U P A 2
H30E H 0.398 0.8892 0.7189 0.102 Uiso 0.528(19) 1 calc R U P A 2
H30F H 0.347 0.7833 0.6883 0.102 Uiso 0.528(19) 1 calc R U P A 2
C31' C 0.4450(7) 0.6343(11) 0.7350(4) 0.073(3) Uani 0.528(19) 1 d D U P A 2
H31D H 0.409 0.5887 0.7421 0.11 Uiso 0.528(19) 1 calc R U P A 2
H31E H 0.4618 0.6881 0.7757 0.11 Uiso 0.528(19) 1 calc R U P A 2
H31F H 0.4742 0.567 0.7274 0.11 Uiso 0.528(19) 1 calc R U P A 2
C32 C 0.35739(8) 0.49932(18) 0.44381(8) 0.0284(3) Uani 1 1 d . . . . .
C33 C 0.30297(14) 0.5823(3) 0.41265(13) 0.0650(8) Uani 1 1 d . . . . .
H33A H 0.2744 0.5794 0.443 0.097 Uiso 1 1 calc R U . . .
H33B H 0.2846 0.5453 0.3676 0.097 Uiso 1 1 calc R U . . .
H33C H 0.3149 0.6758 0.4073 0.097 Uiso 1 1 calc R U . . .
C34 C 0.34058(13) 0.3515(2) 0.44225(11) 0.0495(6) Uani 1 1 d . . . . .
H34A H 0.3747 0.2986 0.4657 0.074 Uiso 1 1 calc R U . . .
H34B H 0.3288 0.3214 0.3945 0.074 Uiso 1 1 calc R U . . .
H34C H 0.3073 0.339 0.4655 0.074 Uiso 1 1 calc R U . . .
C35 C 0.40618(14) 0.5165(3) 0.40318(13) 0.0698(9) Uani 1 1 d . . . . .
H35A H 0.4133 0.6127 0.3972 0.105 Uiso 1 1 calc R U . . .
H35B H 0.3939 0.474 0.358 0.105 Uiso 1 1 calc R U . . .
H35C H 0.4428 0.474 0.4281 0.105 Uiso 1 1 calc R U . . .
Fe1 Fe 0.28784(2) 0.41228(2) 0.62883(2) 0.01819(5) Uani 1 1 d . . . . .
Ge1 Ge 0.19299(2) 0.36069(2) 0.64225(2) 0.01739(4) Uani 1 1 d . . . . .
N1 N 0.14004(6) 0.29263(14) 0.55860(7) 0.0231(2) Uani 1 1 d . . . . .
N2 N 0.17376(6) 0.16645(13) 0.64566(7) 0.0229(2) Uani 1 1 d . . . . .
N3 N 0.14369(6) 0.45151(14) 0.69199(7) 0.0227(2) Uani 1 1 d . . . . .
N5 N 0.37869(6) 0.53469(13) 0.51729(6) 0.0220(2) Uani 1 1 d . . . . .
O1 O 0.24937(8) 0.67101(16) 0.56580(9) 0.0475(4) Uani 1 1 d . . . . .
O2 O 0.29098(8) 0.15737(15) 0.55666(9) 0.0466(4) Uani 1 1 d . . . . .
O3 O 0.34895(7) 0.37138(18) 0.77150(7) 0.0468(4) Uani 1 1 d . . . . .
Si1 Si 0.06743(2) 0.42448(6) 0.68546(3) 0.03303(11) Uani 1 1 d . . . . .
Si2 Si 0.17902(2) 0.55627(5) 0.75966(2) 0.02803(9) Uani 1 1 d . . . . .
Si3 Si 0.37140(2) 0.46763(4) 0.60146(2) 0.01910(7) Uani 1 1 d . . . . .
Cl1 Cl 0.44485(2) 0.33963(6) 0.62688(3) 0.04129(11) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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
C1 O1 1.159(2) . ?
C1 Fe1 1.7579(17) . ?
C2 O2 1.158(2) . ?
C2 Fe1 1.7613(17) . ?
C3 O3 1.158(2) . ?
C3 Fe1 1.7693(17) . ?
C4 N2 1.338(2) . ?
C4 N1 1.343(2) . ?
C4 C5 1.542(2) . ?
C5 C6 1.535(3) . ?
C5 C8 1.538(3) . ?
C5 C7 1.549(3) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 N1 1.464(2) . ?
C9 C10 1.524(3) . ?
C9 C11 1.524(3) . ?
C9 H9 1 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 N2 1.462(2) . ?
C12 C14 1.518(3) . ?
C12 C13 1.523(3) . ?
C12 H12 1 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 Si1 1.871(2) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 Si1 1.879(3) . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 Si1 1.877(2) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 Si2 1.863(2) . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 Si2 1.859(2) . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 Si2 1.881(2) . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 N4 1.3382(19) . ?
C21 N5 1.3416(19) . ?
C21 C22 1.485(2) . ?
C22 C23 1.388(2) . ?
C22 C27 1.389(2) . ?
C23 C24 1.394(2) . ?
C23 H23 0.95 . ?
C24 C25 1.377(3) . ?
C24 H24 0.95 . ?
C25 C26 1.387(3) . ?
C25 H25 0.95 . ?
C26 C27 1.393(3) . ?
C26 H26 0.95 . ?
C27 H27 0.95 . ?
N4 C28 1.485(2) . ?
N4 Si3 1.8307(14) . ?
C28 C29' 1.501(7) . ?
C28 C31 1.515(8) . ?
C28 C29 1.522(8) . ?
C28 C30' 1.524(8) . ?
C28 C31' 1.534(7) . ?
C28 C30 1.549(8) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C29' H29D 0.98 . ?
C29' H29E 0.98 . ?
C29' H29F 0.98 . ?
C30' H30D 0.98 . ?
C30' H30E 0.98 . ?
C30' H30F 0.98 . ?
C31' H31D 0.98 . ?
C31' H31E 0.98 . ?
C31' H31F 0.98 . ?
C32 N5 1.485(2) . ?
C32 C34 1.517(3) . ?
C32 C33 1.521(3) . ?
C32 C35 1.522(3) . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
Fe1 Si3 2.1734(5) . ?
Fe1 Ge1 2.3098(3) . ?
Ge1 N3 1.8817(13) . ?
Ge1 N1 1.9691(13) . ?
Ge1 N2 1.9834(13) . ?
N3 Si1 1.7530(14) . ?
N3 Si2 1.7624(14) . ?
N5 Si3 1.8417(13) . ?
Si3 Cl1 2.0920(6) . ?

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
O1 C1 Fe1 177.03(16) . . ?
O2 C2 Fe1 178.38(19) . . ?
O3 C3 Fe1 176.49(18) . . ?
N2 C4 N1 106.57(13) . . ?
N2 C4 C5 124.37(15) . . ?
N1 C4 C5 129.06(15) . . ?
C6 C5 C8 107.75(19) . . ?
C6 C5 C4 113.66(16) . . ?
C8 C5 C4 108.74(15) . . ?
C6 C5 C7 105.82(19) . . ?
C8 C5 C7 110.22(19) . . ?
C4 C5 C7 110.57(17) . . ?
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 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 111.72(16) . . ?
N1 C9 C11 108.20(15) . . ?
C10 C9 C11 110.12(19) . . ?
N1 C9 H9 108.9 . . ?
C10 C9 H9 108.9 . . ?
C11 C9 H9 108.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C14 109.65(16) . . ?
N2 C12 C13 110.75(14) . . ?
C14 C12 C13 110.55(19) . . ?
N2 C12 H12 108.6 . . ?
C14 C12 H12 108.6 . . ?
C13 C12 H12 108.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C21 N5 106.39(13) . . ?
N4 C21 C22 128.12(14) . . ?
N5 C21 C22 125.37(13) . . ?
C23 C22 C27 120.44(15) . . ?
C23 C22 C21 120.50(15) . . ?
C27 C22 C21 118.93(14) . . ?
C22 C23 C24 119.51(17) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 120.22(17) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.30(17) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C27 120.02(18) . . ?
C25 C26 H26 120 . . ?
C27 C26 H26 120 . . ?
C22 C27 C26 119.47(17) . . ?
C22 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C21 N4 C28 130.70(14) . . ?
C21 N4 Si3 91.10(10) . . ?
C28 N4 Si3 138.18(11) . . ?
N4 C28 C29' 111.7(5) . . ?
N4 C28 C31 108.1(4) . . ?
N4 C28 C29 108.4(5) . . ?
C31 C28 C29 110.3(6) . . ?
N4 C28 C30' 108.0(4) . . ?
C29' C28 C30' 111.6(5) . . ?
N4 C28 C31' 105.1(4) . . ?
C29' C28 C31' 108.6(5) . . ?
C30' C28 C31' 111.6(6) . . ?
N4 C28 C30 113.2(5) . . ?
C31 C28 C30 108.7(6) . . ?
C29 C28 C30 108.0(6) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C29' H29D 109.5 . . ?
C28 C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C28 C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C28 C30' H30D 109.5 . . ?
C28 C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C28 C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C28 C31' H31D 109.5 . . ?
C28 C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
C28 C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
N5 C32 C34 106.27(14) . . ?
N5 C32 C33 110.52(16) . . ?
C34 C32 C33 109.4(2) . . ?
N5 C32 C35 111.48(16) . . ?
C34 C32 C35 108.1(2) . . ?
C33 C32 C35 111.0(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C1 Fe1 C2 125.84(8) . . ?
C1 Fe1 C3 124.29(9) . . ?
C2 Fe1 C3 109.43(9) . . ?
C1 Fe1 Si3 83.99(6) . . ?
C2 Fe1 Si3 89.19(5) . . ?
C3 Fe1 Si3 90.87(5) . . ?
C1 Fe1 Ge1 90.87(5) . . ?
C2 Fe1 Ge1 88.87(5) . . ?
C3 Fe1 Ge1 97.09(5) . . ?
Si3 Fe1 Ge1 172.000(15) . . ?
N3 Ge1 N1 105.90(6) . . ?
N3 Ge1 N2 106.58(6) . . ?
N1 Ge1 N2 65.89(6) . . ?
N3 Ge1 Fe1 129.82(4) . . ?
N1 Ge1 Fe1 114.43(4) . . ?
N2 Ge1 Fe1 116.25(4) . . ?
C4 N1 C9 133.50(14) . . ?
C4 N1 Ge1 93.48(9) . . ?
C9 N1 Ge1 130.70(11) . . ?
C4 N2 C12 131.14(14) . . ?
C4 N2 Ge1 93.01(10) . . ?
C12 N2 Ge1 134.23(11) . . ?
Si1 N3 Si2 116.38(8) . . ?
Si1 N3 Ge1 126.15(8) . . ?
Si2 N3 Ge1 116.84(7) . . ?
C21 N5 C32 129.95(13) . . ?
C21 N5 Si3 90.52(9) . . ?
C32 N5 Si3 137.41(11) . . ?
N3 Si1 C15 117.86(8) . . ?
N3 Si1 C17 110.72(10) . . ?
C15 Si1 C17 104.35(12) . . ?
N3 Si1 C16 110.97(10) . . ?
C15 Si1 C16 102.56(13) . . ?
C17 Si1 C16 109.85(14) . . ?
N3 Si2 C19 114.81(8) . . ?
N3 Si2 C18 109.66(10) . . ?
C19 Si2 C18 109.01(12) . . ?
N3 Si2 C20 113.73(10) . . ?
C19 Si2 C20 102.08(11) . . ?
C18 Si2 C20 107.05(13) . . ?
N4 Si3 N5 71.50(6) . . ?
N4 Si3 Cl1 103.64(5) . . ?
N5 Si3 Cl1 102.68(5) . . ?
N4 Si3 Fe1 123.69(5) . . ?
N5 Si3 Fe1 124.73(5) . . ?
Cl1 Si3 Fe1 119.86(2) . . ?

