# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_twin5
_database_code_depnum_ccdc_archive 'CCDC 1525299'
_audit_update_record             
;
2017-01-02 deposited with the CCDC.
2017-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H47 Cl3 Fe Ge N2 O Si'
_chemical_formula_weight         822.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5862(5)
_cell_length_b                   10.6734(5)
_cell_length_c                   18.5264(10)
_cell_angle_alpha                85.038(2)
_cell_angle_beta                 84.783(2)
_cell_angle_gamma                74.549(2)
_cell_volume                     2005.07(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9823
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      23.93

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_F_000             852
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.373
_shelx_estimated_absorpt_T_min   0.700
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.435391
_exptl_absorpt_correction_T_max  0.745373
_exptl_absorpt_process_details   'BRUKER TWINABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Imus
_diffrn_measurement_device_type  'Bruker D8 Quest PHOTON 100 CMOS'
_diffrn_measurement_method       'PhiΩ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8265
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.208
_diffrn_reflns_theta_max         26.475
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8265
_reflns_number_gt                6140
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.
 The twinning feature has been detected and the reflections
 indexed in two domains using CELL_NOW.The data reduction and 
 absorption correction have been performed using Apex3-Integration and 
 TWINABS programs.While the HKLF-4 file is used for structure solution, 
 the HKLF-5 file used for refinement.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0858P)²+1.9342P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8265
_refine_ls_number_parameters     434
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0707
_refine_ls_wR_factor_ref         0.1770
_refine_ls_wR_factor_gt          0.1598
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Si1 Si 0.48503(14) 0.61771(14) 0.16159(7) 0.0425(3) Uani 1 1 d . . . . .
Ge1 Ge 0.00369(6) 1.04846(6) 0.22251(3) 0.05085(19) Uani 1 1 d . . . . .
Fe1 Fe 0.65659(7) 0.41538(7) 0.21415(4) 0.0438(2) Uani 1 1 d . . . . .
Cl1 Cl 0.48962(18) 0.66738(18) 0.05280(8) 0.0733(5) Uani 1 1 d . . . . .
Cl2 Cl 0.0652(2) 1.17900(17) 0.29464(11) 0.0768(5) Uani 1 1 d . . . . .
Cl3 Cl -0.14667(18) 0.9859(2) 0.30243(11) 0.0828(6) Uani 1 1 d . . . . .
N1 N 0.2220(4) 0.8236(4) 0.3065(2) 0.0444(10) Uani 1 1 d . . . . .
N2 N 0.2430(4) 0.8312(4) 0.19104(19) 0.0358(8) Uani 1 1 d . . . . .
C1 C 0.1653(5) 0.8870(5) 0.2474(2) 0.0394(11) Uani 1 1 d . . . . .
C2 C 0.3327(6) 0.7295(5) 0.2873(3) 0.0513(14) Uani 1 1 d . . . . .
H2A H 0.3872 0.6734 0.3195 0.062 Uiso 1 1 calc R U . . .
C3 C 0.3505(5) 0.7308(5) 0.2146(2) 0.0425(12) Uani 1 1 d . . . . .
C4 C 0.2186(5) 0.8713(5) 0.1155(2) 0.0363(10) Uani 1 1 d . . . . .
C5 C 0.2582(6) 0.9809(5) 0.0855(3) 0.0465(13) Uani 1 1 d . . . . .
C6 C 0.2350(7) 1.0155(7) 0.0129(3) 0.0611(17) Uani 1 1 d . . . . .
H6A H 0.2582 1.0884 -0.0095 0.073 Uiso 1 1 calc R U . . .
C7 C 0.1798(7) 0.9459(8) -0.0256(3) 0.0678(18) Uani 1 1 d . . . . .
H7A H 0.1673 0.9708 -0.0743 0.081 Uiso 1 1 calc R U . . .
C8 C 0.1413(6) 0.8396(7) 0.0049(3) 0.0620(18) Uani 1 1 d . . . . .
H8A H 0.1028 0.7938 -0.0232 0.074 Uiso 1 1 calc R U . . .
C9 C 0.1595(6) 0.7990(6) 0.0779(3) 0.0490(14) Uani 1 1 d . . . . .
C10 C 0.1153(7) 0.6841(6) 0.1134(4) 0.0659(18) Uani 1 1 d . . . . .
H10A H 0.1689 0.6502 0.1547 0.079 Uiso 1 1 calc R U . . .
C11 C -0.0284(10) 0.7281(9) 0.1438(6) 0.102(3) Uani 1 1 d . . . . .
H11A H -0.0555 0.6541 0.1663 0.153 Uiso 1 1 calc R U . . .
H11B H -0.0361 0.7908 0.1792 0.153 Uiso 1 1 calc R U . . .
H11C H -0.0832 0.7667 0.1050 0.153 Uiso 1 1 calc R U . . .
C12 C 0.1329(11) 0.5725(9) 0.0641(6) 0.121(4) Uani 1 1 d . . . . .
H12A H 0.1028 0.5031 0.0902 0.182 Uiso 1 1 calc R U . . .
H12B H 0.0830 0.6029 0.0224 0.182 Uiso 1 1 calc R U . . .
H12C H 0.2242 0.5412 0.0486 0.182 Uiso 1 1 calc R U . . .
C13 C 0.3228(7) 1.0572(6) 0.1277(4) 0.0643(18) Uani 1 1 d . . . . .
H13A H 0.2984 1.0402 0.1792 0.077 Uiso 1 1 calc R U . . .
C14 C 0.4708(9) 1.0111(10) 0.1178(6) 0.112(3) Uani 1 1 d . . . . .
H14A H 0.5091 1.0617 0.1455 0.168 Uiso 1 1 calc R U . . .
H14B H 0.4988 0.9209 0.1343 0.168 Uiso 1 1 calc R U . . .
H14C H 0.4984 1.0214 0.0673 0.168 Uiso 1 1 calc R U . . .
C15 C 0.2777(11) 1.2054(8) 0.1113(6) 0.109(3) Uani 1 1 d . . . . .
H15A H 0.3228 1.2477 0.1402 0.164 Uiso 1 1 calc R U . . .
H15B H 0.2972 1.2259 0.0608 0.164 Uiso 1 1 calc R U . . .
H15C H 0.1847 1.2351 0.1228 0.164 Uiso 1 1 calc R U . . .
C16 C 0.1802(6) 0.8446(6) 0.3831(2) 0.0519(14) Uani 1 1 d . . . . .
C17 C 0.2390(7) 0.9221(7) 0.4181(3) 0.0628(18) Uani 1 1 d . . . . .
C18 C 0.2062(9) 0.9280(8) 0.4931(4) 0.084(3) Uani 1 1 d . . . . .
H18A H 0.2433 0.9775 0.5196 0.100 Uiso 1 1 calc R U . . .
C19 C 0.1212(9) 0.8628(9) 0.5279(4) 0.091(3) Uani 1 1 d . . . . .
H19A H 0.1027 0.8676 0.5778 0.109 Uiso 1 1 calc R U . . .
C20 C 0.0625(9) 0.7901(8) 0.4908(4) 0.079(2) Uani 1 1 d . . . . .
H20A H 0.0024 0.7492 0.5155 0.095 Uiso 1 1 calc R U . . .
C21 C 0.0922(7) 0.7772(6) 0.4169(3) 0.0644(18) Uani 1 1 d . . . . .
C22 C 0.0324(9) 0.6896(7) 0.3773(4) 0.078(2) Uani 1 1 d . . . . .
H22A H 0.0306 0.7214 0.3261 0.094 Uiso 1 1 calc R U . . .
C23 C -0.1053(11) 0.6888(10) 0.4042(6) 0.108(3) Uani 1 1 d . . . . .
H23A H -0.1354 0.6317 0.3766 0.163 Uiso 1 1 calc R U . . .
H23B H -0.1070 0.6589 0.4546 0.163 Uiso 1 1 calc R U . . .
H23C H -0.1616 0.7754 0.3987 0.163 Uiso 1 1 calc R U . . .
C24 C 0.1206(12) 0.5484(9) 0.3809(6) 0.123(4) Uani 1 1 d . . . . .
H24A H 0.0820 0.4943 0.3559 0.184 Uiso 1 1 calc R U . . .
H24B H 0.2061 0.5472 0.3583 0.184 Uiso 1 1 calc R U . . .
H24C H 0.1283 0.5161 0.4307 0.184 Uiso 1 1 calc R U . . .
C25 C 0.3390(8) 0.9882(8) 0.3810(4) 0.078(2) Uani 1 1 d . . . . .
H25A H 0.3262 0.9974 0.3289 0.094 Uiso 1 1 calc R U . . .
C26 C 0.3202(10) 1.1270(10) 0.4067(5) 0.101(3) Uani 1 1 d . . . . .
H26A H 0.3857 1.1653 0.3818 0.151 Uiso 1 1 calc R U . . .
H26B H 0.2344 1.1799 0.3961 0.151 Uiso 1 1 calc R U . . .
H26C H 0.3288 1.1218 0.4581 0.151 Uiso 1 1 calc R U . . .
C27 C 0.4792(8) 0.9066(11) 0.3907(6) 0.113(4) Uani 1 1 d . . . . .
H27A H 0.5400 0.9516 0.3665 0.169 Uiso 1 1 calc R U . . .
H27B H 0.4938 0.8926 0.4415 0.169 Uiso 1 1 calc R U . . .
H27C H 0.4922 0.8241 0.3701 0.169 Uiso 1 1 calc R U . . .
C28 C 0.6508(6) 0.6035(5) 0.1923(3) 0.0499(14) Uani 1 1 d . . . . .
C29 C 0.6763(7) 0.5660(6) 0.2673(4) 0.0600(17) Uani 1 1 d . . . . .
H29A H 0.6206 0.6032 0.3094 0.072 Uiso 1 1 calc R U . . .
C30 C 0.7935(7) 0.4661(6) 0.2698(4) 0.071(2) Uani 1 1 d . . . . .
H30A H 0.8307 0.4202 0.3143 0.085 Uiso 1 1 calc R U . . .
C31 C 0.8446(6) 0.4373(6) 0.1994(4) 0.0634(17) Uani 1 1 d . . . . .
H31A H 0.9241 0.3697 0.1859 0.076 Uiso 1 1 calc R U . . .
C32 C 0.7601(6) 0.5231(6) 0.1507(4) 0.0583(16) Uani 1 1 d . . . . .
H32A H 0.7722 0.5252 0.0976 0.070 Uiso 1 1 calc R U . . .
C33 C 0.4766(5) 0.4463(6) 0.1787(4) 0.0510(14) Uani 1 1 d . . . . .
C34 C 0.5721(6) 0.3478(6) 0.1379(4) 0.0585(16) Uani 1 1 d . . . . .
H34A H 0.5945 0.3536 0.0854 0.070 Uiso 1 1 calc R U . . .
C35 C 0.6283(7) 0.2434(6) 0.1872(4) 0.0669(19) Uani 1 1 d . . . . .
H35A H 0.6984 0.1662 0.1745 0.080 Uiso 1 1 calc R U . . .
C36 C 0.5721(7) 0.2692(7) 0.2573(4) 0.0712(18) Uani 1 1 d . . . . .
H36A H 0.5954 0.2139 0.3016 0.085 Uiso 1 1 calc R U . . .
C37 C 0.4803(6) 0.3922(6) 0.2531(4) 0.0609(17) Uani 1 1 d . . . . .
H37A H 0.4279 0.4354 0.2947 0.073 Uiso 1 1 calc R U . . .
O1 O 0.4699(9) 0.5403(9) 0.4301(3) 0.157(4) Uani 1 1 d D . . . .
C38 C 0.5570(13) 0.4178(11) 0.4473(5) 0.151(6) Uani 1 1 d D . . . .
H38A H 0.5093 0.3530 0.4628 0.181 Uiso 1 1 calc R U . . .
H38B H 0.6174 0.3879 0.4060 0.181 Uiso 1 1 calc R U . . .
C39 C 0.6270(14) 0.4438(18) 0.5071(6) 0.292(17) Uani 1 1 d D . . . .
H39A H 0.6563 0.5223 0.4955 0.350 Uiso 1 1 calc R U . . .
H39B H 0.7027 0.3715 0.5167 0.350 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C33 1.854(6) . ?
Si1 C28 1.858(6) . ?
Si1 C3 1.867(4) . ?
Si1 Cl1 2.039(2) . ?
Si1 Fe1 2.6035(15) . ?
Ge1 C1 2.132(5) . ?
Ge1 Cl2 2.2618(19) . ?
Ge1 Cl3 2.267(2) . ?
Fe1 C28 1.999(6) . ?
Fe1 C33 2.007(6) . ?
Fe1 C37 2.009(6) . ?
Fe1 C34 2.016(6) . ?
Fe1 C29 2.022(6) . ?
Fe1 C32 2.027(6) . ?
Fe1 C35 2.046(6) . ?
Fe1 C31 2.057(7) . ?
Fe1 C30 2.060(6) . ?
Fe1 C36 2.066(7) . ?
N1 C1 1.339(6) . ?
N1 C2 1.366(6) . ?
N1 C16 1.465(6) . ?
N2 C1 1.347(6) . ?
N2 C3 1.412(6) . ?
N2 C4 1.453(6) . ?
C2 C3 1.342(7) . ?
C4 C9 1.380(8) . ?
C4 C5 1.400(8) . ?
C5 C6 1.390(8) . ?
C5 C13 1.500(9) . ?
C6 C7 1.341(10) . ?
C7 C8 1.366(10) . ?
C8 C9 1.399(9) . ?
C9 C10 1.506(9) . ?
C10 C11 1.536(11) . ?
C10 C12 1.526(10) . ?
C13 C15 1.537(10) . ?
C13 C14 1.510(11) . ?
C16 C21 1.396(10) . ?
C16 C17 1.390(10) . ?
C17 C18 1.404(10) . ?
C17 C25 1.507(11) . ?
C18 C19 1.364(13) . ?
C19 C20 1.373(13) . ?
C20 C21 1.387(9) . ?
C21 C22 1.527(10) . ?
C22 C23 1.498(13) . ?
C22 C24 1.547(12) . ?
C25 C26 1.552(12) . ?
C25 C27 1.526(11) . ?
C28 C32 1.447(8) . ?
C28 C29 1.441(9) . ?
C29 C30 1.405(9) . ?
C30 C31 1.394(10) . ?
C31 C32 1.422(9) . ?
C33 C37 1.447(9) . ?
C33 C34 1.460(8) . ?
C34 C35 1.414(10) . ?
C35 C36 1.395(10) . ?
C36 C37 1.410(9) . ?
O1 C38 1.415(10) . ?
O1 C39 1.469(13) 2_666 ?
C38 C39 1.471(15) . ?
C39 O1 1.469(13) 2_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
C33 Si1 C28 100.0(2) . . ?
C33 Si1 C3 111.6(3) . . ?
C28 Si1 C3 113.3(2) . . ?
C33 Si1 Cl1 110.1(2) . . ?
C28 Si1 Cl1 107.9(2) . . ?
C3 Si1 Cl1 113.12(17) . . ?
C33 Si1 Fe1 50.13(18) . . ?
C28 Si1 Fe1 49.88(17) . . ?
C3 Si1 Fe1 126.33(16) . . ?
Cl1 Si1 Fe1 120.55(7) . . ?
C1 Ge1 Cl2 92.88(14) . . ?
C1 Ge1 Cl3 96.49(15) . . ?
Cl2 Ge1 Cl3 97.85(8) . . ?
C28 Fe1 C33 90.5(2) . . ?
C28 Fe1 C37 111.5(2) . . ?
C33 Fe1 C37 42.3(3) . . ?
C28 Fe1 C34 111.4(3) . . ?
C33 Fe1 C34 42.6(2) . . ?
C37 Fe1 C34 69.6(3) . . ?
C28 Fe1 C29 42.0(3) . . ?
C33 Fe1 C29 112.6(2) . . ?
C37 Fe1 C29 103.8(3) . . ?
C34 Fe1 C29 149.9(3) . . ?
C28 Fe1 C32 42.1(2) . . ?
C33 Fe1 C32 109.9(3) . . ?
C37 Fe1 C32 148.0(3) . . ?
C34 Fe1 C32 100.5(3) . . ?
C29 Fe1 C32 69.1(3) . . ?
C28 Fe1 C35 151.8(3) . . ?
C33 Fe1 C35 70.2(2) . . ?
C37 Fe1 C35 67.9(3) . . ?
C34 Fe1 C35 40.7(3) . . ?
C29 Fe1 C35 165.1(3) . . ?
C32 Fe1 C35 124.7(3) . . ?
C28 Fe1 C31 70.2(2) . . ?
C33 Fe1 C31 150.0(3) . . ?
C37 Fe1 C31 166.7(3) . . ?
C34 Fe1 C31 122.8(3) . . ?
C29 Fe1 C31 68.2(3) . . ?
C32 Fe1 C31 40.7(3) . . ?
C35 Fe1 C31 117.3(2) . . ?
C28 Fe1 C30 69.4(3) . . ?
C33 Fe1 C30 152.7(2) . . ?
C37 Fe1 C30 127.6(3) . . ?
C34 Fe1 C30 162.1(3) . . ?
C29 Fe1 C30 40.2(3) . . ?
C32 Fe1 C30 67.5(3) . . ?
C35 Fe1 C30 134.9(3) . . ?
C31 Fe1 C30 39.6(3) . . ?
C28 Fe1 C36 151.5(3) . . ?
C33 Fe1 C36 70.2(3) . . ?
C37 Fe1 C36 40.5(3) . . ?
C34 Fe1 C36 68.4(3) . . ?
C29 Fe1 C36 126.2(3) . . ?
C32 Fe1 C36 164.2(3) . . ?
C35 Fe1 C36 39.7(3) . . ?
C31 Fe1 C36 135.4(3) . . ?
C30 Fe1 C36 120.0(3) . . ?
C28 Fe1 Si1 45.29(17) . . ?
C33 Fe1 Si1 45.17(18) . . ?
C37 Fe1 Si1 74.5(2) . . ?
C34 Fe1 Si1 74.70(19) . . ?
C29 Fe1 Si1 75.21(18) . . ?
C32 Fe1 Si1 73.57(19) . . ?
C35 Fe1 Si1 112.6(2) . . ?
C31 Fe1 Si1 112.09(19) . . ?
C30 Fe1 Si1 112.43(19) . . ?
C36 Fe1 Si1 112.4(2) . . ?
C1 N1 C2 110.6(4) . . ?
C1 N1 C16 128.6(4) . . ?
C2 N1 C16 120.8(4) . . ?
C1 N2 C3 111.7(4) . . ?
C1 N2 C4 123.6(4) . . ?
C3 N2 C4 124.7(3) . . ?
N1 C1 N2 104.8(4) . . ?
N1 C1 Ge1 138.0(3) . . ?
N2 C1 Ge1 117.1(3) . . ?
C3 C2 N1 109.4(4) . . ?
C2 C3 N2 103.5(4) . . ?
C2 C3 Si1 125.9(4) . . ?
N2 C3 Si1 130.5(3) . . ?
C9 C4 C5 124.2(4) . . ?
C9 C4 N2 118.3(5) . . ?
C5 C4 N2 117.5(4) . . ?
C4 C5 C6 115.9(5) . . ?
C4 C5 C13 122.9(5) . . ?
C6 C5 C13 121.2(6) . . ?
C7 C6 C5 121.3(6) . . ?
C6 C7 C8 121.9(5) . . ?
C7 C8 C9 120.5(6) . . ?
C4 C9 C8 116.2(6) . . ?
C4 C9 C10 122.1(5) . . ?
C8 C9 C10 121.7(5) . . ?
C9 C10 C11 110.2(6) . . ?
C9 C10 C12 114.2(7) . . ?
C11 C10 C12 110.3(7) . . ?
C5 C13 C15 114.0(7) . . ?
C5 C13 C14 111.5(6) . . ?
C15 C13 C14 110.1(7) . . ?
C21 C16 C17 124.8(5) . . ?
C21 C16 N1 117.6(6) . . ?
C17 C16 N1 117.4(6) . . ?
C16 C17 C18 115.2(7) . . ?
C16 C17 C25 123.7(5) . . ?
C18 C17 C25 120.9(7) . . ?
C19 C18 C17 121.5(8) . . ?
C18 C19 C20 121.3(6) . . ?
C19 C20 C21 120.5(8) . . ?
C16 C21 C20 116.6(7) . . ?
C16 C21 C22 123.5(5) . . ?
C20 C21 C22 119.9(7) . . ?
C21 C22 C23 114.8(7) . . ?
C21 C22 C24 110.2(8) . . ?
C23 C22 C24 109.2(7) . . ?
C17 C25 C26 112.3(6) . . ?
C17 C25 C27 111.8(8) . . ?
C26 C25 C27 110.3(7) . . ?
C32 C28 C29 105.3(5) . . ?
C32 C28 Si1 116.0(4) . . ?
C29 C28 Si1 119.7(5) . . ?
C32 C28 Fe1 70.0(3) . . ?
C29 C28 Fe1 69.9(3) . . ?
Si1 C28 Fe1 84.8(2) . . ?
C30 C29 C28 108.6(6) . . ?
C30 C29 Fe1 71.3(3) . . ?
C28 C29 Fe1 68.1(3) . . ?
C29 C30 C31 109.6(6) . . ?
C29 C30 Fe1 68.4(3) . . ?
C31 C30 Fe1 70.1(4) . . ?
C30 C31 C32 107.6(6) . . ?
C30 C31 Fe1 70.4(4) . . ?
C32 C31 Fe1 68.5(3) . . ?
C31 C32 C28 108.8(6) . . ?
C31 C32 Fe1 70.7(4) . . ?
C28 C32 Fe1 67.9(3) . . ?
C37 C33 C34 104.4(6) . . ?
C37 C33 Si1 117.5(4) . . ?
C34 C33 Si1 117.5(5) . . ?
C37 C33 Fe1 69.0(3) . . ?
C34 C33 Fe1 69.1(3) . . ?
Si1 C33 Fe1 84.7(2) . . ?
C35 C34 C33 108.3(6) . . ?
C35 C34 Fe1 70.8(4) . . ?
C33 C34 Fe1 68.4(3) . . ?
C36 C35 C34 109.6(6) . . ?
C36 C35 Fe1 70.9(4) . . ?
C34 C35 Fe1 68.5(3) . . ?
C35 C36 C37 107.6(6) . . ?
C35 C36 Fe1 69.4(4) . . ?
C37 C36 Fe1 67.6(4) . . ?
C36 C37 C33 110.1(6) . . ?
C36 C37 Fe1 71.9(4) . . ?
C33 C37 Fe1 68.8(3) . . ?
C38 O1 C39 102.7(9) . 2_666 ?
C39 C38 O1 103.4(10) . . ?
C38 C39 O1 104.8(12) . 2_666 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N2 -0.3(7) . . . . ?
C16 N1 C1 N2 179.4(6) . . . . ?
C2 N1 C1 Ge1 -175.5(5) . . . . ?
C16 N1 C1 Ge1 4.1(11) . . . . ?
C3 N2 C1 N1 0.0(6) . . . . ?
C4 N2 C1 N1 -179.3(5) . . . . ?
C3 N2 C1 Ge1 176.5(4) . . . . ?
C4 N2 C1 Ge1 -2.9(7) . . . . ?
C1 N1 C2 C3 0.4(8) . . . . ?
C16 N1 C2 C3 -179.3(6) . . . . ?
N1 C2 C3 N2 -0.4(7) . . . . ?
N1 C2 C3 Si1 -178.0(4) . . . . ?
C1 N2 C3 C2 0.2(6) . . . . ?
C4 N2 C3 C2 179.6(5) . . . . ?
C1 N2 C3 Si1 177.7(4) . . . . ?
C4 N2 C3 Si1 -2.9(8) . . . . ?
C33 Si1 C3 C2 62.4(6) . . . . ?
C28 Si1 C3 C2 -49.6(7) . . . . ?
Cl1 Si1 C3 C2 -172.8(5) . . . . ?
Fe1 Si1 C3 C2 6.8(7) . . . . ?
C33 Si1 C3 N2 -114.6(5) . . . . ?
C28 Si1 C3 N2 133.4(5) . . . . ?
Cl1 Si1 C3 N2 10.2(6) . . . . ?
Fe1 Si1 C3 N2 -170.3(4) . . . . ?
C1 N2 C4 C9 -99.7(6) . . . . ?
C3 N2 C4 C9 81.0(6) . . . . ?
C1 N2 C4 C5 80.9(6) . . . . ?
C3 N2 C4 C5 -98.4(6) . . . . ?
C9 C4 C5 C6 -0.2(8) . . . . ?
N2 C4 C5 C6 179.2(5) . . . . ?
C9 C4 C5 C13 -179.7(5) . . . . ?
N2 C4 C5 C13 -0.4(7) . . . . ?
C4 C5 C6 C7 -1.0(9) . . . . ?
C13 C5 C6 C7 178.6(6) . . . . ?
C5 C6 C7 C8 1.3(10) . . . . ?
C6 C7 C8 C9 -0.5(10) . . . . ?
C5 C4 C9 C8 1.0(8) . . . . ?
N2 C4 C9 C8 -178.4(5) . . . . ?
C5 C4 C9 C10 -178.2(5) . . . . ?
N2 C4 C9 C10 2.5(8) . . . . ?
C7 C8 C9 C4 -0.7(9) . . . . ?
C7 C8 C9 C10 178.5(6) . . . . ?
C4 C9 C10 C11 91.4(7) . . . . ?
C8 C9 C10 C11 -87.8(8) . . . . ?
C4 C9 C10 C12 -143.9(7) . . . . ?
C8 C9 C10 C12 36.9(9) . . . . ?
C4 C5 C13 C15 -140.6(7) . . . . ?
C6 C5 C13 C15 39.8(9) . . . . ?
C4 C5 C13 C14 93.9(8) . . . . ?
C6 C5 C13 C14 -85.6(9) . . . . ?
C1 N1 C16 C21 88.4(8) . . . . ?
C2 N1 C16 C21 -92.0(7) . . . . ?
C1 N1 C16 C17 -96.5(7) . . . . ?
C2 N1 C16 C17 83.1(7) . . . . ?
C21 C16 C17 C18 1.2(8) . . . . ?
N1 C16 C17 C18 -173.5(5) . . . . ?
C21 C16 C17 C25 176.7(7) . . . . ?
N1 C16 C17 C25 2.0(9) . . . . ?
C16 C17 C18 C19 -0.8(10) . . . . ?
C25 C17 C18 C19 -176.4(7) . . . . ?
C17 C18 C19 C20 -1.0(12) . . . . ?
C18 C19 C20 C21 2.4(11) . . . . ?
C17 C16 C21 C20 0.1(9) . . . . ?
N1 C16 C21 C20 174.8(5) . . . . ?
C17 C16 C21 C22 -178.2(7) . . . . ?
N1 C16 C21 C22 -3.5(9) . . . . ?
C19 C20 C21 C16 -1.9(10) . . . . ?
C19 C20 C21 C22 176.4(7) . . . . ?
C16 C21 C22 C23 -146.2(7) . . . . ?
C20 C21 C22 C23 35.6(11) . . . . ?
C16 C21 C22 C24 90.0(8) . . . . ?
C20 C21 C22 C24 -88.2(9) . . . . ?
C16 C17 C25 C26 141.0(7) . . . . ?
C18 C17 C25 C26 -43.8(10) . . . . ?
C16 C17 C25 C27 -94.4(8) . . . . ?
C18 C17 C25 C27 80.9(8) . . . . ?
C33 Si1 C28 C32 64.6(5) . . . . ?
C3 Si1 C28 C32 -176.5(5) . . . . ?
Cl1 Si1 C28 C32 -50.5(5) . . . . ?
Fe1 Si1 C28 C32 64.8(4) . . . . ?
C33 Si1 C28 C29 -63.5(5) . . . . ?
C3 Si1 C28 C29 55.4(5) . . . . ?
Cl1 Si1 C28 C29 -178.5(4) . . . . ?
Fe1 Si1 C28 C29 -63.3(4) . . . . ?
C33 Si1 C28 Fe1 -0.2(3) . . . . ?
C3 Si1 C28 Fe1 118.7(2) . . . . ?
Cl1 Si1 C28 Fe1 -115.25(17) . . . . ?
C32 C28 C29 C30 -1.4(7) . . . . ?
Si1 C28 C29 C30 131.4(5) . . . . ?
Fe1 C28 C29 C30 60.1(4) . . . . ?
C32 C28 C29 Fe1 -61.4(4) . . . . ?
Si1 C28 C29 Fe1 71.4(4) . . . . ?
C28 C29 C30 C31 -0.1(8) . . . . ?
Fe1 C29 C30 C31 58.0(5) . . . . ?
C28 C29 C30 Fe1 -58.1(4) . . . . ?
C29 C30 C31 C32 1.6(8) . . . . ?
Fe1 C30 C31 C32 58.6(4) . . . . ?
C29 C30 C31 Fe1 -57.0(5) . . . . ?
C30 C31 C32 C28 -2.4(7) . . . . ?
Fe1 C31 C32 C28 57.3(4) . . . . ?
C30 C31 C32 Fe1 -59.7(5) . . . . ?
C29 C28 C32 C31 2.3(7) . . . . ?
Si1 C28 C32 C31 -132.5(5) . . . . ?
Fe1 C28 C32 C31 -59.0(4) . . . . ?
C29 C28 C32 Fe1 61.4(4) . . . . ?
Si1 C28 C32 Fe1 -73.5(4) . . . . ?
C28 Si1 C33 C37 63.1(5) . . . . ?
C3 Si1 C33 C37 -57.0(5) . . . . ?
Cl1 Si1 C33 C37 176.5(4) . . . . ?
Fe1 Si1 C33 C37 62.9(4) . . . . ?
C28 Si1 C33 C34 -62.9(5) . . . . ?
C3 Si1 C33 C34 177.0(4) . . . . ?
Cl1 Si1 C33 C34 50.5(5) . . . . ?
Fe1 Si1 C33 C34 -63.1(4) . . . . ?
C28 Si1 C33 Fe1 0.2(3) . . . . ?
C3 Si1 C33 Fe1 -119.9(2) . . . . ?
Cl1 Si1 C33 Fe1 113.56(17) . . . . ?
C37 C33 C34 C35 -0.7(6) . . . . ?
Si1 C33 C34 C35 131.6(5) . . . . ?
Fe1 C33 C34 C35 59.7(4) . . . . ?
C37 C33 C34 Fe1 -60.4(4) . . . . ?
Si1 C33 C34 Fe1 71.9(4) . . . . ?
C33 C34 C35 C36 0.9(7) . . . . ?
Fe1 C34 C35 C36 59.2(5) . . . . ?
C33 C34 C35 Fe1 -58.2(4) . . . . ?
C34 C35 C36 C37 -0.8(8) . . . . ?
Fe1 C35 C36 C37 56.9(5) . . . . ?
C34 C35 C36 Fe1 -57.7(5) . . . . ?
C35 C36 C37 C33 0.4(8) . . . . ?
Fe1 C36 C37 C33 58.4(4) . . . . ?
C35 C36 C37 Fe1 -58.0(5) . . . . ?
C34 C33 C37 C36 0.2(7) . . . . ?
Si1 C33 C37 C36 -132.1(5) . . . . ?
Fe1 C33 C37 C36 -60.3(5) . . . . ?
C34 C33 C37 Fe1 60.4(4) . . . . ?
Si1 C33 C37 Fe1 -71.8(3) . . . . ?
C39 O1 C38 C39 -71.2(16) 2_666 . . . ?
O1 C38 C39 O1 72.8(14) . . . 2_666 ?

_refine_diff_density_max         0.748
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.094

####################################################################### 
# 
# 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_twin5
_database_code_depnum_ccdc_archive 'CCDC 1525300'
_audit_update_record             
;
2017-01-02 deposited with the CCDC.
2017-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H106 Cl4 Fe Ge2 N4 O2 Si2'
_chemical_formula_weight         1506.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1909(9)
_cell_length_b                   16.9634(12)
_cell_length_c                   20.1520(14)
_cell_angle_alpha                80.614(2)
_cell_angle_beta                 82.073(2)
_cell_angle_gamma                82.496(2)
_cell_volume                     4047.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9777
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      23.93

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_F_000             1584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.120
_shelx_estimated_absorpt_T_min   0.716
_shelx_estimated_absorpt_T_max   0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.533245
_exptl_absorpt_correction_T_max  0.745372
_exptl_absorpt_process_details   'BRUKER TWINABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Imus
_diffrn_measurement_device_type  'Bruker D8 Quest PHOTON 100 CMOS'
_diffrn_measurement_method       'PhiΩ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16757
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.421
_diffrn_reflns_theta_max         26.519
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16757
_reflns_number_gt                10889
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.
 The twinning feature has been detected and the reflections
 indexed in two domains using CELL_NOW.The data reduction and 
 absorption correction have been performed using Apex3-Integration and 
 TWINABS programs.While the HKLF-4 file is used for structure solution, 
 the HKLF-5 file used for refinement.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0992P)²+1.8101P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16757
_refine_ls_number_parameters     916
_refine_ls_number_restraints     392
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0653
_refine_ls_wR_factor_ref         0.1898
_refine_ls_wR_factor_gt          0.1599
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.51567(5) 0.77996(3) 0.19228(3) 0.07028(19) Uani 1 1 d . . . . .
Ge2 Ge 0.12109(5) 0.77438(3) 0.66265(3) 0.06335(17) Uani 1 1 d . . . . .
Si1 Si 0.26320(9) 0.94934(7) 0.41610(5) 0.0478(3) Uani 1 1 d . . . . .
Si2 Si 0.31172(10) 0.64954(6) 0.92412(6) 0.0491(3) Uani 1 1 d . . . . .
Fe1 Fe 0.0000 1.0000 0.5000 0.0499(2) Uani 1 2 d DS . P . .
Fe2 Fe 0.5000 0.5000 1.0000 0.0657(3) Uani 1 2 d S . P . .
Cl1 Cl 0.43553(19) 0.78147(11) 0.09835(9) 0.1145(6) Uani 1 1 d . . . . .
Cl2 Cl 0.62008(15) 0.88332(10) 0.14938(10) 0.1115(6) Uani 1 1 d . . . . .
Cl3 Cl -0.06449(13) 0.77109(11) 0.69529(11) 0.1127(6) Uani 1 1 d . . . . .
Cl4 Cl 0.1406(2) 0.68730(11) 0.58844(8) 0.1223(7) Uani 1 1 d . . . . .
N1 N 0.3145(3) 0.91913(19) 0.21833(16) 0.0443(7) Uani 1 1 d . . . . .
N2 N 0.3861(3) 0.85766(18) 0.30636(15) 0.0415(7) Uani 1 1 d . . . . .
N3 N 0.1570(3) 0.61091(18) 0.76915(17) 0.0450(8) Uani 1 1 d . . . . .
N4 N 0.2211(3) 0.71373(16) 0.79146(15) 0.0380(7) Uani 1 1 d . . . . .
C1 C 0.3910(3) 0.8584(2) 0.23872(19) 0.0442(9) Uani 1 1 d . . . . .
C2 C 0.2648(3) 0.9554(3) 0.2730(2) 0.0498(10) Uani 1 1 d . . . . .
H2 H 0.2101 0.9991 0.2712 0.060 Uiso 1 1 calc R U . . .
C3 C 0.3078(3) 0.9177(2) 0.32959(19) 0.0428(9) Uani 1 1 d . . . . .
C4 C 0.4389(4) 0.7924(2) 0.3523(2) 0.0506(10) Uani 1 1 d . . . . .
C5 C 0.5406(4) 0.8005(3) 0.3726(2) 0.0632(12) Uani 1 1 d . . . . .
C6 C 0.5805(5) 0.7395(4) 0.4225(3) 0.0850(17) Uani 1 1 d . . . . .
H6 H 0.6479 0.7425 0.4382 0.102 Uiso 1 1 calc R U . . .
C7 C 0.5211(7) 0.6757(4) 0.4482(3) 0.099(2) Uani 1 1 d . . . . .
H7 H 0.5475 0.6368 0.4821 0.119 Uiso 1 1 calc R U . . .
C8 C 0.4241(6) 0.6687(3) 0.4246(3) 0.0870(18) Uani 1 1 d . . . . .
H8 H 0.3867 0.6240 0.4420 0.104 Uiso 1 1 calc R U . . .
C9 C 0.3793(4) 0.7260(3) 0.3754(2) 0.0624(12) Uani 1 1 d . . . . .
C10 C 0.2748(5) 0.7148(3) 0.3484(3) 0.0706(14) Uani 1 1 d . . . . .
H10 H 0.2512 0.7654 0.3204 0.085 Uiso 1 1 calc R U . . .
C11 C 0.1792(6) 0.6971(4) 0.4040(4) 0.108(2) Uani 1 1 d . . . . .
H11A H 0.1147 0.6904 0.3839 0.162 Uiso 1 1 calc R U . . .
H11B H 0.2006 0.6487 0.4334 0.162 Uiso 1 1 calc R U . . .
H11C H 0.1623 0.7410 0.4297 0.162 Uiso 1 1 calc R U . . .
C12 C 0.2950(6) 0.6500(5) 0.3032(4) 0.113(2) Uani 1 1 d . . . . .
H12A H 0.2266 0.6444 0.2868 0.170 Uiso 1 1 calc R U . . .
H12B H 0.3496 0.6647 0.2656 0.170 Uiso 1 1 calc R U . . .
H12C H 0.3218 0.6000 0.3286 0.170 Uiso 1 1 calc R U . . .
C13 C 0.6073(4) 0.8691(4) 0.3447(3) 0.0801(16) Uani 1 1 d . . . . .
H13 H 0.5710 0.9019 0.3075 0.096 Uiso 1 1 calc R U . . .
C14 C 0.7280(5) 0.8383(6) 0.3162(4) 0.133(3) Uani 1 1 d . . . . .
H14A H 0.7690 0.8833 0.2986 0.200 Uiso 1 1 calc R U . . .
H14B H 0.7644 0.8050 0.3518 0.200 Uiso 1 1 calc R U . . .
H14C H 0.7250 0.8076 0.2806 0.200 Uiso 1 1 calc R U . . .
C15 C 0.6148(6) 0.9226(5) 0.3977(4) 0.114(2) Uani 1 1 d . . . . .
H15A H 0.6582 0.9656 0.3775 0.172 Uiso 1 1 calc R U . . .
H15B H 0.5412 0.9445 0.4139 0.172 Uiso 1 1 calc R U . . .
H15C H 0.6497 0.8913 0.4348 0.172 Uiso 1 1 calc R U . . .
C16 C 0.2768(4) 0.9424(3) 0.1522(2) 0.0496(10) Uani 1 1 d . . . . .
C17 C 0.3187(4) 1.0083(3) 0.1100(2) 0.0567(11) Uani 1 1 d . . . . .
C18 C 0.2763(5) 1.0311(3) 0.0483(2) 0.0754(15) Uani 1 1 d . . . . .
H18 H 0.3032 1.0741 0.0185 0.091 Uiso 1 1 calc R U . . .
C19 C 0.1968(6) 0.9925(4) 0.0303(3) 0.0878(17) Uani 1 1 d . . . . .
H19 H 0.1700 1.0090 -0.0113 0.105 Uiso 1 1 calc R U . . .
C20 C 0.1557(5) 0.9283(4) 0.0740(3) 0.0841(16) Uani 1 1 d . . . . .
H20 H 0.1007 0.9026 0.0613 0.101 Uiso 1 1 calc R U . . .
C21 C 0.1943(4) 0.9018(3) 0.1357(2) 0.0642(12) Uani 1 1 d . . . . .
C22 C 0.1473(5) 0.8324(4) 0.1832(3) 0.0885(18) Uani 1 1 d . . . . .
H22 H 0.2016 0.8122 0.2154 0.106 Uiso 1 1 calc R U . . .
C23 C 0.1351(8) 0.7618(5) 0.1463(5) 0.146(4) Uani 1 1 d . . . . .
H23A H 0.2047 0.7469 0.1204 0.219 Uiso 1 1 calc R U . . .
H23B H 0.1146 0.7167 0.1790 0.219 Uiso 1 1 calc R U . . .
H23C H 0.0784 0.7778 0.1166 0.219 Uiso 1 1 calc R U . . .
C24 C 0.0405(7) 0.8570(6) 0.2241(5) 0.148(3) Uani 1 1 d . . . . .
H24A H 0.0146 0.8108 0.2533 0.222 Uiso 1 1 calc R U . . .
H24B H 0.0523 0.8962 0.2511 0.222 Uiso 1 1 calc R U . . .
H24C H -0.0142 0.8799 0.1944 0.222 Uiso 1 1 calc R U . . .
C25 C 0.4026(5) 1.0551(3) 0.1300(3) 0.0681(13) Uani 1 1 d . . . . .
H25 H 0.4351 1.0225 0.1688 0.082 Uiso 1 1 calc R U . . .
C26 C 0.3463(6) 1.1332(4) 0.1526(4) 0.101(2) Uani 1 1 d . . . . .
H26A H 0.4011 1.1621 0.1651 0.152 Uiso 1 1 calc R U . . .
H26B H 0.3107 1.1654 0.1161 0.152 Uiso 1 1 calc R U . . .
H26C H 0.2915 1.1216 0.1908 0.152 Uiso 1 1 calc R U . . .
C27 C 0.4983(6) 1.0709(4) 0.0726(3) 0.103(2) Uani 1 1 d . . . . .
H27A H 0.5325 1.0207 0.0592 0.155 Uiso 1 1 calc R U . . .
H27B H 0.4691 1.1046 0.0345 0.155 Uiso 1 1 calc R U . . .
H27C H 0.5528 1.0972 0.0883 0.155 Uiso 1 1 calc R U . . .
C28 C 0.113(2) 0.950(3) 0.427(3) 0.046(6) Uani 0.34(4) 1 d D U P A 1
C29 C 0.022(3) 1.002(2) 0.3989(9) 0.046(5) Uani 0.34(4) 1 d D U P A 1
H29A H 0.0284 1.0495 0.3647 0.055 Uiso 0.34(4) 1 calc R U P A 1
C30 C -0.0793(19) 0.970(2) 0.4287(18) 0.057(5) Uani 0.34(4) 1 d D U P A 1
H30A H -0.1543 0.9927 0.4182 0.069 Uiso 0.34(4) 1 calc R U P A 1
C31 C -0.053(2) 0.9011(17) 0.4730(16) 0.052(5) Uani 0.34(4) 1 d D U P A 1
H31A H -0.1068 0.8677 0.5008 0.062 Uiso 0.34(4) 1 calc R U P A 1
C32 C 0.064(3) 0.8874(18) 0.4737(19) 0.045(5) Uani 0.34(4) 1 d D U P A 1
H32A H 0.1037 0.8438 0.5022 0.054 Uiso 0.34(4) 1 calc R U P A 1
C28' C 0.1092(10) 0.9523(16) 0.4275(15) 0.042(3) Uani 0.66(4) 1 d D U P A 2
C29' C 0.0374(16) 1.0177(11) 0.3967(5) 0.052(3) Uani 0.66(4) 1 d D U P A 2
H29B H 0.0615 1.0670 0.3692 0.062 Uiso 0.66(4) 1 calc R U P A 2
C30' C -0.0738(11) 0.9984(12) 0.4111(9) 0.055(3) Uani 0.66(4) 1 d D U P A 2
H30B H -0.1400 1.0328 0.3970 0.066 Uiso 0.66(4) 1 calc R U P A 2
C31' C -0.0732(11) 0.9240(12) 0.4528(9) 0.057(3) Uani 0.66(4) 1 d D U P A 2
H31B H -0.1392 0.8970 0.4720 0.068 Uiso 0.66(4) 1 calc R U P A 2
C32' C 0.0375(15) 0.8944(12) 0.4635(11) 0.051(3) Uani 0.66(4) 1 d D U P A 2
H32B H 0.0617 0.8425 0.4895 0.061 Uiso 0.66(4) 1 calc R U P A 2
C33 C 0.3056(5) 1.0518(3) 0.4083(3) 0.0803(16) Uani 1 1 d . . . . .
H33A H 0.3854 1.0489 0.4025 0.120 Uiso 1 1 calc R U . . .
H33B H 0.2767 1.0849 0.3699 0.120 Uiso 1 1 calc R U . . .
H33C H 0.2765 1.0746 0.4486 0.120 Uiso 1 1 calc R U . . .
C34 C 0.3215(4) 0.8790(4) 0.4863(2) 0.0799(16) Uani 1 1 d . . . . .
H34A H 0.4012 0.8775 0.4804 0.120 Uiso 1 1 calc R U . . .
H34B H 0.2922 0.8970 0.5287 0.120 Uiso 1 1 calc R U . . .
H34C H 0.3014 0.8262 0.4863 0.120 Uiso 1 1 calc R U . . .
C35 C 0.1678(3) 0.6886(2) 0.74549(19) 0.0415(9) Uani 1 1 d . . . . .
C36 C 0.2023(4) 0.5894(2) 0.8286(2) 0.0503(10) Uani 1 1 d . . . . .
H36 H 0.2047 0.5385 0.8542 0.060 Uiso 1 1 calc R U . . .
C37 C 0.2431(3) 0.6529(2) 0.84479(19) 0.0418(9) Uani 1 1 d . . . . .
C38 C 0.2600(3) 0.7921(2) 0.7826(2) 0.0451(9) Uani 1 1 d . . . . .
C39 C 0.1948(4) 0.8536(3) 0.8124(2) 0.0620(12) Uani 1 1 d . . . . .
C40 C 0.2401(6) 0.9255(3) 0.8066(4) 0.0914(19) Uani 1 1 d . . . . .
H40 H 0.1995 0.9679 0.8262 0.110 Uiso 1 1 calc R U . . .
C41 C 0.3408(7) 0.9349(4) 0.7735(4) 0.106(2) Uani 1 1 d . . . . .
H41 H 0.3694 0.9836 0.7713 0.127 Uiso 1 1 calc R U . . .
C42 C 0.4045(6) 0.8746(4) 0.7420(4) 0.097(2) Uani 1 1 d . . . . .
H42 H 0.4739 0.8835 0.7184 0.117 Uiso 1 1 calc R U . . .
C43 C 0.3647(4) 0.8008(3) 0.7457(3) 0.0622(12) Uani 1 1 d . . . . .
C44 C 0.4325(4) 0.7343(4) 0.7116(3) 0.0794(16) Uani 1 1 d . . . . .
H44 H 0.3910 0.6873 0.7231 0.095 Uiso 1 1 calc R U . . .
C45 C 0.5450(6) 0.7098(5) 0.7371(4) 0.129(3) Uani 1 1 d . . . . .
H45A H 0.5846 0.6676 0.7139 0.193 Uiso 1 1 calc R U . . .
H45B H 0.5870 0.7553 0.7286 0.193 Uiso 1 1 calc R U . . .
H45C H 0.5346 0.6911 0.7848 0.193 Uiso 1 1 calc R U . . .
C46 C 0.4460(7) 0.7550(6) 0.6350(4) 0.142(3) Uani 1 1 d . . . . .
H46A H 0.4895 0.7113 0.6155 0.214 Uiso 1 1 calc R U . . .
H46B H 0.3740 0.7642 0.6192 0.214 Uiso 1 1 calc R U . . .
H46C H 0.4832 0.8027 0.6218 0.214 Uiso 1 1 calc R U . . .
C47 C 0.0795(5) 0.8457(3) 0.8484(3) 0.0839(17) Uani 1 1 d . . . . .
H47 H 0.0627 0.7909 0.8479 0.101 Uiso 1 1 calc R U . . .
C48 C -0.0096(7) 0.9044(6) 0.8130(4) 0.141(3) Uani 1 1 d . . . . .
H48A H -0.0818 0.8975 0.8375 0.212 Uiso 1 1 calc R U . . .
H48B H 0.0062 0.9587 0.8118 0.212 Uiso 1 1 calc R U . . .
H48C H -0.0085 0.8937 0.7676 0.212 Uiso 1 1 calc R U . . .
C49 C 0.0703(7) 0.8588(5) 0.9223(4) 0.133(3) Uani 1 1 d . . . . .
H49A H -0.0044 0.8532 0.9434 0.200 Uiso 1 1 calc R U . . .
H49B H 0.1213 0.8196 0.9457 0.200 Uiso 1 1 calc R U . . .
H49C H 0.0882 0.9118 0.9241 0.200 Uiso 1 1 calc R U . . .
C50 C 0.1163(5) 0.5514(3) 0.7367(2) 0.0638(13) Uani 1 1 d . . . . .
C51 C 0.0065(6) 0.5369(4) 0.7536(3) 0.0867(19) Uani 1 1 d . . . . .
C52 C -0.0256(9) 0.4745(6) 0.7250(5) 0.138(4) Uani 1 1 d . . . . .
H52 H -0.0993 0.4633 0.7330 0.166 Uiso 1 1 calc R U . . .
C53 C 0.0492(13) 0.4308(7) 0.6862(6) 0.175(6) Uani 1 1 d . . . . .
H53 H 0.0268 0.3878 0.6700 0.209 Uiso 1 1 calc R U . . .
C54 C 0.1529(10) 0.4470(5) 0.6704(4) 0.141(4) Uani 1 1 d . . . . .
H54 H 0.2011 0.4171 0.6416 0.169 Uiso 1 1 calc R U . . .
C55 C 0.1927(6) 0.5084(3) 0.6963(3) 0.0857(18) Uani 1 1 d . . . . .
C56 C 0.3148(7) 0.5234(4) 0.6821(4) 0.104(2) Uani 1 1 d . . . . .
H56 H 0.3198 0.5766 0.6936 0.124 Uiso 1 1 calc R U . . .
C57 C 0.3872(8) 0.4633(6) 0.7257(5) 0.161(4) Uani 1 1 d . . . . .
H57A H 0.4632 0.4748 0.7152 0.241 Uiso 1 1 calc R U . . .
H57B H 0.3627 0.4669 0.7726 0.241 Uiso 1 1 calc R U . . .
H57C H 0.3817 0.4101 0.7171 0.241 Uiso 1 1 calc R U . . .
C58 C 0.3619(9) 0.5248(5) 0.6055(4) 0.164(4) Uani 1 1 d . . . . .
H58A H 0.3155 0.5631 0.5781 0.246 Uiso 1 1 calc R U . . .
H58B H 0.4364 0.5397 0.5984 0.246 Uiso 1 1 calc R U . . .
H58C H 0.3627 0.4723 0.5932 0.246 Uiso 1 1 calc R U . . .
C59 C -0.0719(5) 0.5803(5) 0.8014(4) 0.105(2) Uani 1 1 d . . . . .
H59 H -0.0421 0.6308 0.8032 0.125 Uiso 1 1 calc R U . . .
C60 C -0.0772(7) 0.5324(6) 0.8733(4) 0.147(3) Uani 1 1 d . . . . .
H60A H -0.1285 0.5615 0.9037 0.221 Uiso 1 1 calc R U . . .
H60B H -0.1019 0.4810 0.8730 0.221 Uiso 1 1 calc R U . . .
H60C H -0.0045 0.5248 0.8882 0.221 Uiso 1 1 calc R U . . .
C61 C -0.1907(6) 0.6024(6) 0.7810(5) 0.181(5) Uani 1 1 d . . . . .
H61A H -0.2364 0.6303 0.8145 0.271 Uiso 1 1 calc R U . . .
H61B H -0.1878 0.6363 0.7379 0.271 Uiso 1 1 calc R U . . .
H61C H -0.2220 0.5542 0.7779 0.271 Uiso 1 1 calc R U . . .
C62 C 0.4238(12) 0.5687(8) 0.9228(14) 0.055(4) Uani 0.546(15) 1 d D U P B 1
C63 C 0.4215(15) 0.4866(9) 0.9211(8) 0.085(4) Uani 0.546(15) 1 d D U P B 1
H63A H 0.3539 0.4599 0.9247 0.102 Uiso 0.546(15) 1 calc R U P B 1
C64 C 0.532(2) 0.4469(14) 0.9202(17) 0.107(5) Uani 0.546(15) 1 d D U P B 1
H64A H 0.5539 0.3892 0.9199 0.128 Uiso 0.546(15) 1 calc R U P B 1
C65 C 0.6001(12) 0.5019(11) 0.9093(7) 0.116(5) Uani 0.546(15) 1 d D U P B 1
H65A H 0.6816 0.4916 0.9042 0.139 Uiso 0.546(15) 1 calc R U P B 1
C66 C 0.5390(10) 0.5779(10) 0.9130(9) 0.098(5) Uani 0.546(15) 1 d D U P B 1
H66A H 0.5709 0.6285 0.9106 0.118 Uiso 0.546(15) 1 calc R U P B 1
C62' C 0.4031(14) 0.5537(9) 0.925(2) 0.061(4) Uani 0.454(15) 1 d D U P B 2
C63' C 0.3715(15) 0.4777(8) 0.9549(10) 0.080(4) Uani 0.454(15) 1 d D U P B 2
H63B H 0.2976 0.4669 0.9778 0.096 Uiso 0.454(15) 1 calc R U P B 2
C64' C 0.4647(18) 0.4184(9) 0.9439(10) 0.102(5) Uani 0.454(15) 1 d D U P B 2
H64B H 0.4651 0.3605 0.9591 0.122 Uiso 0.454(15) 1 calc R U P B 2
C65' C 0.545(3) 0.4527(18) 0.907(2) 0.114(7) Uani 0.454(15) 1 d D U P B 2
H65B H 0.6179 0.4256 0.8924 0.137 Uiso 0.454(15) 1 calc R U P B 2
C66' C 0.5154(16) 0.5367(13) 0.9004(8) 0.091(4) Uani 0.454(15) 1 d D U P B 2
H66B H 0.5637 0.5768 0.8766 0.109 Uiso 0.454(15) 1 calc R U P B 2
C67 C 0.1989(5) 0.6323(4) 0.9947(3) 0.099(2) Uani 1 1 d . . . . .
H67A H 0.1425 0.6775 0.9922 0.149 Uiso 1 1 calc R U . . .
H67B H 0.1667 0.5846 0.9914 0.149 Uiso 1 1 calc R U . . .
H67C H 0.2289 0.6260 1.0371 0.149 Uiso 1 1 calc R U . . .
C68 C 0.3793(7) 0.7398(3) 0.9256(3) 0.107(3) Uani 1 1 d . . . . .
H68A H 0.3240 0.7855 0.9263 0.161 Uiso 1 1 calc R U . . .
H68B H 0.4170 0.7326 0.9653 0.161 Uiso 1 1 calc R U . . .
H68C H 0.4323 0.7483 0.8859 0.161 Uiso 1 1 calc R U . . .
O1 O 0.1738(11) 0.3937(6) 0.9177(9) 0.241(5) Uani 1 1 d D . . . .
C69 C 0.156(2) 0.3477(15) 0.9842(10) 0.41(2) Uani 1 1 d D . . . .
H69A H 0.1939 0.3672 1.0165 0.491 Uiso 1 1 calc R U . . .
H69B H 0.0771 0.3486 1.0006 0.491 Uiso 1 1 calc R U . . .
C71 C 0.1424(14) 0.2646(9) 0.9140(13) 0.317(14) Uani 1 1 d D . . . .
H71A H 0.0627 0.2641 0.9266 0.381 Uiso 1 1 calc R U . . .
H71B H 0.1727 0.2184 0.8920 0.381 Uiso 1 1 calc R U . . .
C72 C 0.171(2) 0.3399(13) 0.8741(8) 0.304(12) Uani 1 1 d D . . . .
H72A H 0.2432 0.3317 0.8476 0.365 Uiso 1 1 calc R U . . .
H72B H 0.1159 0.3604 0.8432 0.365 Uiso 1 1 calc R U . . .
C70 C 0.2022(17) 0.2717(11) 0.9720(10) 0.274(10) Uani 1 1 d D . . . .
H70A H 0.1858 0.2310 1.0106 0.329 Uiso 1 1 calc R U . . .
H70B H 0.2822 0.2693 0.9594 0.329 Uiso 1 1 calc R U . . .
O2 O 0.7472(16) 0.6250(17) 0.5761(7) 0.359(10) Uani 1 1 d D . . . .
C73 C 0.795(3) 0.5601(12) 0.5390(14) 0.350(16) Uani 1 1 d D . . . .
H73A H 0.7656 0.5616 0.4966 0.420 Uiso 1 1 calc R U . . .
H73B H 0.7949 0.5071 0.5659 0.420 Uiso 1 1 calc R U . . .
C74 C 0.9037(15) 0.5932(16) 0.5313(14) 0.300(11) Uani 1 1 d D . . . .
H74A H 0.9621 0.5630 0.5049 0.360 Uiso 1 1 calc R U . . .
H74B H 0.9273 0.5975 0.5745 0.360 Uiso 1 1 calc R U . . .
C75 C 0.8660(18) 0.6719(18) 0.4939(9) 0.296(13) Uani 1 1 d D . . . .
H75A H 0.9260 0.7048 0.4765 0.355 Uiso 1 1 calc R U . . .
H75B H 0.8215 0.6683 0.4584 0.355 Uiso 1 1 calc R U . . .
C76 C 0.7999(19) 0.6959(15) 0.5548(16) 0.329(17) Uani 1 1 d D . . . .
H76A H 0.8461 0.7055 0.5876 0.395 Uiso 1 1 calc R U . . .
H76B H 0.7469 0.7428 0.5447 0.395 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 C1 2.107(4) . ?
Ge1 Cl1 2.242(2) . ?
Ge1 Cl2 2.2861(16) . ?
Ge2 C35 2.117(3) . ?
Ge2 Cl4 2.2373(18) . ?
Ge2 Cl3 2.2726(17) . ?
Si1 C28' 1.855(12) . ?
Si1 C33 1.853(5) . ?
Si1 C34 1.854(5) . ?
Si1 C28 1.81(2) . ?
Si1 C3 1.895(4) . ?
Si2 C62 1.806(13) . ?
Si2 C62' 1.845(14) . ?
Si2 C68 1.837(5) . ?
Si2 C67 1.852(6) . ?
Si2 C37 1.894(4) . ?
Fe1 C29 2.014(18) 2_576 ?
Fe1 C29 2.014(18) . ?
Fe1 C28 2.08(7) . ?
Fe1 C28 2.08(7) 2_576 ?
Fe1 C32' 2.02(2) . ?
Fe1 C32' 2.02(2) 2_576 ?
Fe1 C30 2.00(3) . ?
Fe1 C30 2.00(3) 2_576 ?
Fe1 C31' 2.072(13) 2_576 ?
Fe1 C31' 2.072(13) . ?
Fe1 C31 2.05(2) . ?
Fe1 C31 2.05(2) 2_576 ?
Fe2 C64 1.94(3) . ?
Fe2 C64 1.94(3) 2_667 ?
Fe2 C62' 2.06(3) . ?
Fe2 C62' 2.06(3) 2_667 ?
Fe2 C63 2.022(12) 2_667 ?
Fe2 C63 2.022(12) . ?
Fe2 C66' 1.992(18) . ?
Fe2 C66' 1.992(18) 2_667 ?
Fe2 C63' 2.021(14) 2_667 ?
Fe2 C63' 2.021(14) . ?
Fe2 C64' 2.044(15) . ?
Fe2 C64' 2.044(15) 2_667 ?
N1 C1 1.348(5) . ?
N1 C2 1.379(5) . ?
N1 C16 1.447(5) . ?
N2 C1 1.354(5) . ?
N2 C3 1.395(5) . ?
N2 C4 1.463(5) . ?
N3 C35 1.344(5) . ?
N3 C36 1.365(5) . ?
N3 C50 1.459(6) . ?
N4 C35 1.352(5) . ?
N4 C37 1.392(4) . ?
N4 C38 1.445(5) . ?
C2 C3 1.350(6) . ?
C4 C5 1.388(7) . ?
C4 C9 1.401(6) . ?
C5 C6 1.408(7) . ?
C5 C13 1.495(8) . ?
C6 C7 1.373(9) . ?
C7 C8 1.359(9) . ?
C8 C9 1.386(7) . ?
C9 C10 1.499(7) . ?
C10 C12 1.513(8) . ?
C10 C11 1.525(8) . ?
C13 C15 1.528(9) . ?
C13 C14 1.560(8) . ?
C16 C21 1.394(6) . ?
C16 C17 1.397(6) . ?
C17 C18 1.391(7) . ?
C17 C25 1.506(7) . ?
C18 C19 1.356(8) . ?
C19 C20 1.385(8) . ?
C20 C21 1.377(7) . ?
C21 C22 1.512(7) . ?
C22 C24 1.492(10) . ?
C22 C23 1.542(9) . ?
C25 C26 1.519(8) . ?
C25 C27 1.543(7) . ?
C28 C29 1.437(15) . ?
C28 C32 1.442(15) . ?
C29 C30 1.422(16) . ?
C30 C31 1.388(17) . ?
C31 C32 1.409(16) . ?
C28' C29' 1.433(10) . ?
C28' C32' 1.440(11) . ?
C29' C30' 1.417(12) . ?
C30' C31' 1.397(12) . ?
C31' C32' 1.410(11) . ?
C36 C37 1.346(6) . ?
C38 C39 1.392(6) . ?
C38 C43 1.398(6) . ?
C39 C40 1.385(7) . ?
C39 C47 1.503(8) . ?
C40 C41 1.330(9) . ?
C41 C42 1.386(10) . ?
C42 C43 1.388(7) . ?
C43 C44 1.509(8) . ?
C44 C45 1.514(8) . ?
C44 C46 1.517(9) . ?
C47 C49 1.527(9) . ?
C47 C48 1.543(9) . ?
C50 C55 1.367(8) . ?
C50 C51 1.379(8) . ?
C51 C52 1.407(11) . ?
C51 C59 1.476(10) . ?
C52 C53 1.344(15) . ?
C53 C54 1.314(15) . ?
C54 C55 1.405(9) . ?
C55 C56 1.523(10) . ?
C56 C57 1.509(11) . ?
C56 C58 1.567(10) . ?
C59 C61 1.544(9) . ?
C59 C60 1.538(10) . ?
C62 C63 1.402(16) . ?
C62 C66 1.416(15) . ?
C63 C64 1.43(2) . ?
C64 C65 1.30(3) . ?
C65 C66 1.410(19) . ?
C62' C63' 1.407(17) . ?
C62' C66' 1.403(17) . ?
C63' C64' 1.433(18) . ?
C64' C65' 1.28(3) . ?
C65' C66' 1.41(2) . ?
O1 C72 1.374(13) . ?
O1 C69 1.440(16) . ?
C69 C70 1.384(16) . ?
C71 C70 1.489(15) . ?
C71 C72 1.450(15) . ?
O2 C76 1.415(16) . ?
O2 C73 1.448(16) . ?
C73 C74 1.480(16) . ?
C74 C75 1.473(16) . ?
C75 C76 1.457(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ge1 Cl1 96.86(12) . . ?
C1 Ge1 Cl2 91.34(11) . . ?
Cl1 Ge1 Cl2 96.08(8) . . ?
C35 Ge2 Cl4 95.78(12) . . ?
C35 Ge2 Cl3 93.87(11) . . ?
Cl4 Ge2 Cl3 97.49(9) . . ?
C28' Si1 C33 110.8(9) . . ?
C28' Si1 C34 109.5(7) . . ?
C33 Si1 C34 112.8(3) . . ?
C33 Si1 C28 111.9(18) . . ?
C34 Si1 C28 109.2(14) . . ?
C28' Si1 C3 104.5(11) . . ?
C33 Si1 C3 105.0(2) . . ?
C34 Si1 C3 113.9(2) . . ?
C28 Si1 C3 104(2) . . ?
C62 Si2 C68 105.0(7) . . ?
C62' Si2 C68 116.6(7) . . ?
C62 Si2 C67 114.1(6) . . ?
C62' Si2 C67 105.9(9) . . ?
C68 Si2 C67 113.1(4) . . ?
C62 Si2 C37 106.3(9) . . ?
C62' Si2 C37 101.6(12) . . ?
C68 Si2 C37 113.7(2) . . ?
C67 Si2 C37 104.7(2) . . ?
C29 Fe1 C29 180.0 2_576 . ?
C29 Fe1 C28 139.0(9) 2_576 . ?
C29 Fe1 C28 41.0(9) . . ?
C29 Fe1 C28 41.0(9) 2_576 2_576 ?
C29 Fe1 C28 139.0(9) . 2_576 ?
C28 Fe1 C28 180.0 . 2_576 ?
C32' Fe1 C32' 180.0 . 2_576 ?
C29 Fe1 C30 138.5(6) 2_576 . ?
C29 Fe1 C30 41.5(6) . . ?
C28 Fe1 C30 69.2(15) . . ?
C28 Fe1 C30 110.8(15) 2_576 . ?
C29 Fe1 C30 41.5(6) 2_576 2_576 ?
C29 Fe1 C30 138.5(6) . 2_576 ?
C28 Fe1 C30 110.8(15) . 2_576 ?
C28 Fe1 C30 69.2(15) 2_576 2_576 ?
C30 Fe1 C30 180.0(11) . 2_576 ?
C32' Fe1 C31' 139.7(4) . 2_576 ?
C32' Fe1 C31' 40.3(4) 2_576 2_576 ?
C32' Fe1 C31' 40.3(4) . . ?
C32' Fe1 C31' 139.7(4) 2_576 . ?
C31' Fe1 C31' 180.0 2_576 . ?
C29 Fe1 C31 112.0(8) 2_576 . ?
C29 Fe1 C31 68.0(8) . . ?
C28 Fe1 C31 67.8(13) . . ?
C28 Fe1 C31 112.2(13) 2_576 . ?
C30 Fe1 C31 40.1(6) . . ?
C30 Fe1 C31 139.9(6) 2_576 . ?
C29 Fe1 C31 68.0(8) 2_576 2_576 ?
C29 Fe1 C31 112.0(8) . 2_576 ?
C28 Fe1 C31 112.2(13) . 2_576 ?
C28 Fe1 C31 67.8(13) 2_576 2_576 ?
C30 Fe1 C31 139.9(6) . 2_576 ?
C30 Fe1 C31 40.1(6) 2_576 2_576 ?
C31 Fe1 C31 180.0 . 2_576 ?
C64 Fe2 C64 180.0(15) . 2_667 ?
C62' Fe2 C62' 180.0 . 2_667 ?
C64 Fe2 C63 137.8(8) . 2_667 ?
C64 Fe2 C63 42.2(8) 2_667 2_667 ?
C64 Fe2 C63 42.2(8) . . ?
C64 Fe2 C63 137.8(8) 2_667 . ?
C63 Fe2 C63 180.0 2_667 . ?
C62' Fe2 C66' 40.5(7) . . ?
C62' Fe2 C66' 139.5(7) 2_667 . ?
C62' Fe2 C66' 139.5(7) . 2_667 ?
C62' Fe2 C66' 40.5(7) 2_667 2_667 ?
C66' Fe2 C66' 180.0 . 2_667 ?
C62' Fe2 C63' 139.7(5) . 2_667 ?
C62' Fe2 C63' 40.3(5) 2_667 2_667 ?
C66' Fe2 C63' 113.4(7) . 2_667 ?
C66' Fe2 C63' 66.6(7) 2_667 2_667 ?
C62' Fe2 C63' 40.3(5) . . ?
C62' Fe2 C63' 139.7(5) 2_667 . ?
C66' Fe2 C63' 66.6(7) . . ?
C66' Fe2 C63' 113.4(7) 2_667 . ?
C63' Fe2 C63' 180.0 2_667 . ?
C62' Fe2 C64' 68.4(8) . . ?
C62' Fe2 C64' 111.6(8) 2_667 . ?
C66' Fe2 C64' 65.5(7) . . ?
C66' Fe2 C64' 114.5(7) 2_667 . ?
C63' Fe2 C64' 138.7(6) 2_667 . ?
C63' Fe2 C64' 41.3(6) . . ?
C62' Fe2 C64' 111.6(8) . 2_667 ?
C62' Fe2 C64' 68.4(8) 2_667 2_667 ?
C66' Fe2 C64' 114.5(7) . 2_667 ?
C66' Fe2 C64' 65.5(7) 2_667 2_667 ?
C63' Fe2 C64' 41.3(6) 2_667 2_667 ?
C63' Fe2 C64' 138.7(6) . 2_667 ?
C64' Fe2 C64' 180.0(8) . 2_667 ?
C1 N1 C2 109.7(3) . . ?
C1 N1 C16 128.7(3) . . ?
C2 N1 C16 121.3(3) . . ?
C1 N2 C3 112.4(3) . . ?
C1 N2 C4 124.1(3) . . ?
C3 N2 C4 122.5(3) . . ?
C35 N3 C36 109.7(3) . . ?
C35 N3 C50 128.8(3) . . ?
C36 N3 C50 121.1(3) . . ?
C35 N4 C37 112.1(3) . . ?
C35 N4 C38 123.6(3) . . ?
C37 N4 C38 124.1(3) . . ?
N1 C1 N2 104.8(3) . . ?
N1 C1 Ge1 136.8(3) . . ?
N2 C1 Ge1 118.1(3) . . ?
C3 C2 N1 109.5(3) . . ?
C2 C3 N2 103.7(3) . . ?
C2 C3 Si1 123.2(3) . . ?
N2 C3 Si1 133.2(3) . . ?
C5 C4 C9 124.0(4) . . ?
C5 C4 N2 119.4(4) . . ?
C9 C4 N2 116.5(4) . . ?
C4 C5 C6 116.3(5) . . ?
C4 C5 C13 123.8(4) . . ?
C6 C5 C13 119.9(5) . . ?
C7 C6 C5 120.7(6) . . ?
C8 C7 C6 120.7(5) . . ?
C7 C8 C9 122.1(6) . . ?
C8 C9 C4 116.0(5) . . ?
C8 C9 C10 120.8(5) . . ?
C4 C9 C10 123.2(4) . . ?
C9 C10 C12 111.6(5) . . ?
C9 C10 C11 113.0(5) . . ?
C12 C10 C11 110.1(5) . . ?
C5 C13 C15 112.4(5) . . ?
C5 C13 C14 111.1(5) . . ?
C15 C13 C14 108.4(6) . . ?
C21 C16 C17 123.2(4) . . ?
C21 C16 N1 118.3(4) . . ?
C17 C16 N1 118.3(4) . . ?
C18 C17 C16 116.5(4) . . ?
C18 C17 C25 120.5(4) . . ?
C16 C17 C25 122.9(4) . . ?
C19 C18 C17 121.8(5) . . ?
C18 C19 C20 120.0(5) . . ?
C19 C20 C21 121.5(5) . . ?
C16 C21 C20 116.9(5) . . ?
C16 C21 C22 122.2(4) . . ?
C20 C21 C22 120.9(5) . . ?
C24 C22 C21 113.0(6) . . ?
C24 C22 C23 110.8(6) . . ?
C21 C22 C23 112.4(6) . . ?
C26 C25 C17 110.8(5) . . ?
C26 C25 C27 111.0(5) . . ?
C17 C25 C27 111.9(4) . . ?
C29 C28 C32 106.0(13) . . ?
C29 C28 Si1 135(2) . . ?
C32 C28 Si1 119(2) . . ?
C29 C28 Fe1 67(2) . . ?
C32 C28 Fe1 70(3) . . ?
Si1 C28 Fe1 127(4) . . ?
C28 C29 C30 108.5(13) . . ?
C28 C29 Fe1 72(3) . . ?
C30 C29 Fe1 68.7(14) . . ?
C31 C30 C29 107.9(13) . . ?
C31 C30 Fe1 71.9(14) . . ?
C29 C30 Fe1 69.8(12) . . ?
C30 C31 C32 109.6(13) . . ?
C30 C31 Fe1 68.0(14) . . ?
C32 C31 Fe1 71.6(16) . . ?
C31 C32 C28 108.0(13) . . ?
C31 C32 Fe1 68.6(13) . . ?
C28 C32 Fe1 70(3) . . ?
C29' C28' C32' 106.1(8) . . ?
C29' C28' Si1 123.0(13) . . ?
C32' C28' Si1 130.9(13) . . ?
C29' C28' Fe1 70.1(11) . . ?
C32' C28' Fe1 68.8(13) . . ?
Si1 C28' Fe1 127.5(18) . . ?
C28' C29' C30' 108.7(8) . . ?
C28' C29' Fe1 68.8(13) . . ?
C30' C29' Fe1 72.8(7) . . ?
C31' C30' C29' 107.9(8) . . ?
C31' C30' Fe1 68.7(7) . . ?
C29' C30' Fe1 67.5(6) . . ?
C30' C31' C32' 109.2(8) . . ?
C30' C31' Fe1 72.3(8) . . ?
C32' C31' Fe1 67.9(10) . . ?
C31' C32' C28' 108.1(8) . . ?
C31' C32' Fe1 71.8(10) . . ?
C28' C32' Fe1 69.6(15) . . ?
N3 C35 N4 104.8(3) . . ?
N3 C35 Ge2 137.6(3) . . ?
N4 C35 Ge2 117.6(2) . . ?
C37 C36 N3 109.9(3) . . ?
C36 C37 N4 103.5(3) . . ?
C36 C37 Si2 123.7(3) . . ?
N4 C37 Si2 132.8(3) . . ?
C39 C38 C43 123.5(4) . . ?
C39 C38 N4 119.5(4) . . ?
C43 C38 N4 117.0(4) . . ?
C40 C39 C38 116.9(5) . . ?
C40 C39 C47 119.8(5) . . ?
C38 C39 C47 123.3(4) . . ?
C41 C40 C39 121.1(6) . . ?
C40 C41 C42 122.2(5) . . ?
C41 C42 C43 120.0(6) . . ?
C42 C43 C38 116.3(5) . . ?
C42 C43 C44 120.9(5) . . ?
C38 C43 C44 122.8(4) . . ?
C43 C44 C45 112.8(5) . . ?
C43 C44 C46 112.3(5) . . ?
C45 C44 C46 110.5(5) . . ?
C39 C47 C49 112.1(6) . . ?
C39 C47 C48 112.1(6) . . ?
C49 C47 C48 108.9(5) . . ?
C55 C50 C51 124.3(5) . . ?
C55 C50 N3 117.2(5) . . ?
C51 C50 N3 118.2(5) . . ?
C50 C51 C52 115.6(8) . . ?
C50 C51 C59 123.0(6) . . ?
C52 C51 C59 121.3(7) . . ?
C53 C52 C51 120.7(9) . . ?
C54 C53 C52 121.9(9) . . ?
C53 C54 C55 121.5(10) . . ?
C50 C55 C54 115.9(8) . . ?
C50 C55 C56 122.6(5) . . ?
C54 C55 C56 121.5(7) . . ?
C57 C56 C55 112.1(6) . . ?
C57 C56 C58 109.9(7) . . ?
C55 C56 C58 112.7(7) . . ?
C51 C59 C61 114.6(8) . . ?
C51 C59 C60 110.7(6) . . ?
C61 C59 C60 109.7(6) . . ?
C63 C62 C66 103.6(11) . . ?
C63 C62 Si2 130.2(13) . . ?
C66 C62 Si2 125.5(11) . . ?
C63 C62 Fe2 69.1(9) . . ?
C66 C62 Fe2 70.4(10) . . ?
Si2 C62 Fe2 130.6(14) . . ?
C62 C63 C64 109.2(17) . . ?
C62 C63 Fe2 70.5(12) . . ?
C64 C63 Fe2 65.8(15) . . ?
C65 C64 C63 107.6(17) . . ?
C65 C64 Fe2 75.8(17) . . ?
C63 C64 Fe2 72.0(11) . . ?
C64 C65 C66 109.6(14) . . ?
C64 C65 Fe2 66.4(14) . . ?
C66 C65 Fe2 70.1(7) . . ?
C65 C66 C62 108.8(14) . . ?
C65 C66 Fe2 69.8(6) . . ?
C62 C66 Fe2 69.2(10) . . ?
C63' C62' C66' 103.2(12) . . ?
C63' C62' Si2 125.4(13) . . ?
C66' C62' Si2 131.3(14) . . ?
C63' C62' Fe2 68.3(13) . . ?
C66' C62' Fe2 67.1(12) . . ?
Si2 C62' Fe2 127.0(19) . . ?
C62' C63' C64' 108.6(15) . . ?
C62' C63' Fe2 71.4(14) . . ?
C64' C63' Fe2 70.2(8) . . ?
C65' C64' C63' 109.0(16) . . ?
C65' C64' Fe2 76(2) . . ?
C63' C64' Fe2 68.5(8) . . ?
C64' C65' C66' 108.3(19) . . ?
C64' C65' Fe2 68.5(18) . . ?
C66' C65' Fe2 64.8(16) . . ?
C65' C66' C62' 109.9(18) . . ?
C65' C66' Fe2 75.3(19) . . ?
C62' C66' Fe2 72.4(17) . . ?
C72 O1 C69 104.5(12) . . ?
C70 C69 O1 101.4(15) . . ?
C70 C71 C72 95.4(12) . . ?
O1 C72 C71 108.1(13) . . ?
C69 C70 C71 99.2(13) . . ?
C76 O2 C73 112.9(17) . . ?
O2 C73 C74 88.3(14) . . ?
C73 C74 C75 96.0(13) . . ?
C76 C75 C74 91.3(17) . . ?
O2 C76 C75 97.8(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N2 0.7(4) . . . . ?
C16 N1 C1 N2 -173.6(4) . . . . ?
C2 N1 C1 Ge1 -171.9(3) . . . . ?
C16 N1 C1 Ge1 13.8(7) . . . . ?
C3 N2 C1 N1 -0.4(4) . . . . ?
C4 N2 C1 N1 167.8(3) . . . . ?
C3 N2 C1 Ge1 173.9(2) . . . . ?
C4 N2 C1 Ge1 -17.9(5) . . . . ?
C1 N1 C2 C3 -0.8(5) . . . . ?
C16 N1 C2 C3 174.0(4) . . . . ?
N1 C2 C3 N2 0.5(4) . . . . ?
N1 C2 C3 Si1 179.4(3) . . . . ?
C1 N2 C3 C2 0.0(4) . . . . ?
C4 N2 C3 C2 -168.5(4) . . . . ?
C1 N2 C3 Si1 -178.8(3) . . . . ?
C4 N2 C3 Si1 12.7(6) . . . . ?
C28' Si1 C3 C2 52.7(8) . . . . ?
C33 Si1 C3 C2 -64.0(4) . . . . ?
C34 Si1 C3 C2 172.2(4) . . . . ?
C28 Si1 C3 C2 53.6(14) . . . . ?
C28' Si1 C3 N2 -128.7(8) . . . . ?
C33 Si1 C3 N2 114.6(4) . . . . ?
C34 Si1 C3 N2 -9.2(5) . . . . ?
C28 Si1 C3 N2 -127.8(14) . . . . ?
C1 N2 C4 C5 99.4(5) . . . . ?
C3 N2 C4 C5 -93.6(5) . . . . ?
C1 N2 C4 C9 -83.3(5) . . . . ?
C3 N2 C4 C9 83.8(5) . . . . ?
C9 C4 C5 C6 -3.9(7) . . . . ?
N2 C4 C5 C6 173.3(4) . . . . ?
C9 C4 C5 C13 176.1(4) . . . . ?
N2 C4 C5 C13 -6.7(7) . . . . ?
C4 C5 C6 C7 0.7(8) . . . . ?
C13 C5 C6 C7 -179.3(5) . . . . ?
C5 C6 C7 C8 2.0(9) . . . . ?
C6 C7 C8 C9 -1.9(10) . . . . ?
C7 C8 C9 C4 -1.1(8) . . . . ?
C7 C8 C9 C10 177.4(5) . . . . ?
C5 C4 C9 C8 4.1(7) . . . . ?
N2 C4 C9 C8 -173.2(4) . . . . ?
C5 C4 C9 C10 -174.3(4) . . . . ?
N2 C4 C9 C10 8.4(6) . . . . ?
C8 C9 C10 C12 -72.0(7) . . . . ?
C4 C9 C10 C12 106.4(6) . . . . ?
C8 C9 C10 C11 52.7(7) . . . . ?
C4 C9 C10 C11 -128.9(5) . . . . ?
C4 C5 C13 C15 113.4(6) . . . . ?
C6 C5 C13 C15 -66.6(7) . . . . ?
C4 C5 C13 C14 -125.0(6) . . . . ?
C6 C5 C13 C14 55.0(7) . . . . ?
C1 N1 C16 C21 83.1(5) . . . . ?
C2 N1 C16 C21 -90.6(5) . . . . ?
C1 N1 C16 C17 -101.6(5) . . . . ?
C2 N1 C16 C17 84.7(5) . . . . ?
C21 C16 C17 C18 -1.9(7) . . . . ?
N1 C16 C17 C18 -176.9(4) . . . . ?
C21 C16 C17 C25 176.0(4) . . . . ?
N1 C16 C17 C25 1.0(6) . . . . ?
C16 C17 C18 C19 1.2(8) . . . . ?
C25 C17 C18 C19 -176.8(5) . . . . ?
C17 C18 C19 C20 0.0(9) . . . . ?
C18 C19 C20 C21 -0.6(9) . . . . ?
C17 C16 C21 C20 1.4(7) . . . . ?
N1 C16 C21 C20 176.4(4) . . . . ?
C17 C16 C21 C22 -177.8(5) . . . . ?
N1 C16 C21 C22 -2.8(7) . . . . ?
C19 C20 C21 C16 -0.1(8) . . . . ?
C19 C20 C21 C22 179.1(6) . . . . ?
C16 C21 C22 C24 97.4(7) . . . . ?
C20 C21 C22 C24 -81.8(8) . . . . ?
C16 C21 C22 C23 -136.2(6) . . . . ?
C20 C21 C22 C23 44.6(9) . . . . ?
C18 C17 C25 C26 76.2(6) . . . . ?
C16 C17 C25 C26 -101.6(6) . . . . ?
C18 C17 C25 C27 -48.2(7) . . . . ?
C16 C17 C25 C27 133.9(5) . . . . ?
C33 Si1 C28 C29 39(8) . . . . ?
C34 Si1 C28 C29 165(6) . . . . ?
C3 Si1 C28 C29 -74(7) . . . . ?
C33 Si1 C28 C32 -140(5) . . . . ?
C34 Si1 C28 C32 -14(6) . . . . ?
C3 Si1 C28 C32 108(5) . . . . ?
C33 Si1 C28 Fe1 -54(3) . . . . ?
C34 Si1 C28 Fe1 71(2) . . . . ?
C3 Si1 C28 Fe1 -167.1(19) . . . . ?
C32 C28 C29 C30 0(6) . . . . ?
Si1 C28 C29 C30 -179(6) . . . . ?
Fe1 C28 C29 C30 -59(2) . . . . ?
C32 C28 C29 Fe1 59(4) . . . . ?
Si1 C28 C29 Fe1 -120(7) . . . . ?
C28 C29 C30 C31 -1(4) . . . . ?
Fe1 C29 C30 C31 -62(2) . . . . ?
C28 C29 C30 Fe1 61(4) . . . . ?
C29 C30 C31 C32 1(3) . . . . ?
Fe1 C30 C31 C32 -60(2) . . . . ?
C29 C30 C31 Fe1 60.9(19) . . . . ?
C30 C31 C32 C28 -1(5) . . . . ?
Fe1 C31 C32 C28 -59(4) . . . . ?
C30 C31 C32 Fe1 57(2) . . . . ?
C29 C28 C32 C31 1(6) . . . . ?
Si1 C28 C32 C31 180(4) . . . . ?
Fe1 C28 C32 C31 58(3) . . . . ?
C29 C28 C32 Fe1 -57(4) . . . . ?
Si1 C28 C32 Fe1 122(5) . . . . ?
C33 Si1 C28' C29' 34(3) . . . . ?
C34 Si1 C28' C29' 159(2) . . . . ?
C3 Si1 C28' C29' -79(3) . . . . ?
C33 Si1 C28' C32' -149(3) . . . . ?
C34 Si1 C28' C32' -24(4) . . . . ?
C3 Si1 C28' C32' 98(3) . . . . ?
C33 Si1 C28' Fe1 -55.6(13) . . . . ?
C34 Si1 C28' Fe1 69.4(14) . . . . ?
C3 Si1 C28' Fe1 -168.1(10) . . . . ?
C32' C28' C29' C30' -3(3) . . . . ?
Si1 C28' C29' C30' 175(2) . . . . ?
Fe1 C28' C29' C30' -62.2(12) . . . . ?
C32' C28' C29' Fe1 59.7(19) . . . . ?
Si1 C28' C29' Fe1 -122(3) . . . . ?
C28' C29' C30' C31' 3(2) . . . . ?
Fe1 C29' C30' C31' -56.9(10) . . . . ?
C28' C29' C30' Fe1 59.7(17) . . . . ?
C29' C30' C31' C32' -1.9(18) . . . . ?
Fe1 C30' C31' C32' -58.1(13) . . . . ?
C29' C30' C31' Fe1 56.2(9) . . . . ?
C30' C31' C32' C28' 0(2) . . . . ?
Fe1 C31' C32' C28' -60.5(19) . . . . ?
C30' C31' C32' Fe1 60.8(11) . . . . ?
C29' C28' C32' C31' 1(3) . . . . ?
Si1 C28' C32' C31' -176(2) . . . . ?
Fe1 C28' C32' C31' 61.9(15) . . . . ?
C29' C28' C32' Fe1 -60.5(18) . . . . ?
Si1 C28' C32' Fe1 122(3) . . . . ?
C36 N3 C35 N4 0.4(4) . . . . ?
C50 N3 C35 N4 -173.0(4) . . . . ?
C36 N3 C35 Ge2 -177.3(3) . . . . ?
C50 N3 C35 Ge2 9.3(7) . . . . ?
C37 N4 C35 N3 -0.8(4) . . . . ?
C38 N4 C35 N3 173.6(3) . . . . ?
C37 N4 C35 Ge2 177.4(3) . . . . ?
C38 N4 C35 Ge2 -8.2(5) . . . . ?
C35 N3 C36 C37 0.2(5) . . . . ?
C50 N3 C36 C37 174.1(4) . . . . ?
N3 C36 C37 N4 -0.6(5) . . . . ?
N3 C36 C37 Si2 179.2(3) . . . . ?
C35 N4 C37 C36 0.9(5) . . . . ?
C38 N4 C37 C36 -173.4(4) . . . . ?
C35 N4 C37 Si2 -178.9(3) . . . . ?
C38 N4 C37 Si2 6.7(6) . . . . ?
C62 Si2 C37 C36 55.5(6) . . . . ?
C62' Si2 C37 C36 44.4(8) . . . . ?
C68 Si2 C37 C36 170.5(4) . . . . ?
C67 Si2 C37 C36 -65.6(5) . . . . ?
C62 Si2 C37 N4 -124.7(6) . . . . ?
C62' Si2 C37 N4 -135.7(8) . . . . ?
C68 Si2 C37 N4 -9.7(5) . . . . ?
C67 Si2 C37 N4 114.2(4) . . . . ?
C35 N4 C38 C39 97.1(5) . . . . ?
C37 N4 C38 C39 -89.2(5) . . . . ?
C35 N4 C38 C43 -85.1(5) . . . . ?
C37 N4 C38 C43 88.7(5) . . . . ?
C43 C38 C39 C40 -2.6(7) . . . . ?
N4 C38 C39 C40 175.1(4) . . . . ?
C43 C38 C39 C47 176.2(5) . . . . ?
N4 C38 C39 C47 -6.0(7) . . . . ?
C38 C39 C40 C41 0.7(9) . . . . ?
C47 C39 C40 C41 -178.2(6) . . . . ?
C39 C40 C41 C42 1.3(11) . . . . ?
C40 C41 C42 C43 -1.4(11) . . . . ?
C41 C42 C43 C38 -0.5(9) . . . . ?
C41 C42 C43 C44 179.8(6) . . . . ?
C39 C38 C43 C42 2.5(7) . . . . ?
N4 C38 C43 C42 -175.3(4) . . . . ?
C39 C38 C43 C44 -177.7(5) . . . . ?
N4 C38 C43 C44 4.5(7) . . . . ?
C42 C43 C44 C45 59.2(7) . . . . ?
C38 C43 C44 C45 -120.6(6) . . . . ?
C42 C43 C44 C46 -66.4(8) . . . . ?
C38 C43 C44 C46 113.9(6) . . . . ?
C40 C39 C47 C49 -60.5(7) . . . . ?
C38 C39 C47 C49 120.7(6) . . . . ?
C40 C39 C47 C48 62.3(8) . . . . ?
C38 C39 C47 C48 -116.5(6) . . . . ?
C35 N3 C50 C55 88.6(6) . . . . ?
C36 N3 C50 C55 -84.1(6) . . . . ?
C35 N3 C50 C51 -97.3(6) . . . . ?
C36 N3 C50 C51 90.0(6) . . . . ?
C55 C50 C51 C52 -1.4(9) . . . . ?
N3 C50 C51 C52 -175.1(6) . . . . ?
C55 C50 C51 C59 175.2(6) . . . . ?
N3 C50 C51 C59 1.6(8) . . . . ?
C50 C51 C52 C53 2.6(13) . . . . ?
C59 C51 C52 C53 -174.1(9) . . . . ?
C51 C52 C53 C54 -3.7(19) . . . . ?
C52 C53 C54 C55 3.3(18) . . . . ?
C51 C50 C55 C54 1.1(9) . . . . ?
N3 C50 C55 C54 174.8(6) . . . . ?
C51 C50 C55 C56 -176.5(5) . . . . ?
N3 C50 C55 C56 -2.8(8) . . . . ?
C53 C54 C55 C50 -2.0(13) . . . . ?
C53 C54 C55 C56 175.7(9) . . . . ?
C50 C55 C56 C57 99.6(7) . . . . ?
C54 C55 C56 C57 -77.9(9) . . . . ?
C50 C55 C56 C58 -135.8(6) . . . . ?
C54 C55 C56 C58 46.7(9) . . . . ?
C50 C51 C59 C61 140.5(6) . . . . ?
C52 C51 C59 C61 -43.0(9) . . . . ?
C50 C51 C59 C60 -94.9(7) . . . . ?
C52 C51 C59 C60 81.6(9) . . . . ?
C68 Si2 C62 C63 -180(2) . . . . ?
C67 Si2 C62 C63 56(3) . . . . ?
C37 Si2 C62 C63 -59(2) . . . . ?
C68 Si2 C62 C66 -10(2) . . . . ?
C67 Si2 C62 C66 -134.3(19) . . . . ?
C37 Si2 C62 C66 111(2) . . . . ?
C68 Si2 C62 Fe2 84.0(10) . . . . ?
C67 Si2 C62 Fe2 -40.4(15) . . . . ?
C37 Si2 C62 Fe2 -155.2(10) . . . . ?
C66 C62 C63 C64 8(2) . . . . ?
Si2 C62 C63 C64 180(2) . . . . ?
Fe2 C62 C63 C64 -54.3(16) . . . . ?
C66 C62 C63 Fe2 62.5(15) . . . . ?
Si2 C62 C63 Fe2 -126(2) . . . . ?
C62 C63 C64 C65 -11(3) . . . . ?
Fe2 C63 C64 C65 -68(2) . . . . ?
C62 C63 C64 Fe2 57.0(15) . . . . ?
C63 C64 C65 C66 9(3) . . . . ?
Fe2 C64 C65 C66 -56.6(14) . . . . ?
C63 C64 C65 Fe2 65.5(17) . . . . ?
C64 C65 C66 C62 -4(2) . . . . ?
Fe2 C65 C66 C62 -58.3(14) . . . . ?
C64 C65 C66 Fe2 54.4(18) . . . . ?
C63 C62 C66 C65 -3(2) . . . . ?
Si2 C62 C66 C65 -174.9(17) . . . . ?
Fe2 C62 C66 C65 58.6(11) . . . . ?
C63 C62 C66 Fe2 -61.6(13) . . . . ?
Si2 C62 C66 Fe2 127(2) . . . . ?
C68 Si2 C62' C63' 149(2) . . . . ?
C67 Si2 C62' C63' 22(3) . . . . ?
C37 Si2 C62' C63' -87(3) . . . . ?
C68 Si2 C62' C66' -30(4) . . . . ?
C67 Si2 C62' C66' -157(3) . . . . ?
C37 Si2 C62' C66' 94(3) . . . . ?
C68 Si2 C62' Fe2 60.6(16) . . . . ?
C67 Si2 C62' Fe2 -66.1(12) . . . . ?
C37 Si2 C62' Fe2 -175.2(10) . . . . ?
C66' C62' C63' C64' -2(3) . . . . ?
Si2 C62' C63' C64' 179(2) . . . . ?
Fe2 C62' C63' C64' -60.7(13) . . . . ?
C66' C62' C63' Fe2 58.5(18) . . . . ?
Si2 C62' C63' Fe2 -121(3) . . . . ?
C62' C63' C64' C65' -4(3) . . . . ?
Fe2 C63' C64' C65' -65(3) . . . . ?
C62' C63' C64' Fe2 61.4(19) . . . . ?
C63' C64' C65' C66' 9(4) . . . . ?
Fe2 C64' C65' C66' -52(3) . . . . ?
C63' C64' C65' Fe2 60.8(15) . . . . ?
C64' C65' C66' C62' -10(4) . . . . ?
Fe2 C65' C66' C62' -65(2) . . . . ?
C64' C65' C66' Fe2 54(3) . . . . ?
C63' C62' C66' C65' 7(4) . . . . ?
Si2 C62' C66' C65' -174(3) . . . . ?
Fe2 C62' C66' C65' 67(2) . . . . ?
C63' C62' C66' Fe2 -59(2) . . . . ?
Si2 C62' C66' Fe2 120(3) . . . . ?
C72 O1 C69 C70 30(3) . . . . ?
C69 O1 C72 C71 5(3) . . . . ?
C70 C71 C72 O1 -34(2) . . . . ?
O1 C69 C70 C71 -52(2) . . . . ?
C72 C71 C70 C69 52(2) . . . . ?
C76 O2 C73 C74 31(2) . . . . ?
O2 C73 C74 C75 -60(2) . . . . ?
C73 C74 C75 C76 71.6(19) . . . . ?
C73 O2 C76 C75 11(3) . . . . ?
C74 C75 C76 O2 -47(2) . . . . ?

_refine_diff_density_max         0.568
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_j1_a
_database_code_depnum_ccdc_archive 'CCDC 1525298'
_audit_update_record             
;
2017-01-02 deposited with the CCDC.
2017-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H90 Fe N4 Si2'
_chemical_formula_weight         1075.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.165(15)
_cell_length_b                   10.265(5)
_cell_length_c                   22.785(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.308(7)
_cell_angle_gamma                90
_cell_volume                     6500(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    9577
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      21.69

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_F_000             2320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.309
_shelx_estimated_absorpt_T_min   0.929
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6168
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Imus
_diffrn_measurement_device_type  'Bruker D8 Quest PHOTON 100 CMOS'
_diffrn_measurement_method       'PhiΩ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            99660
_diffrn_reflns_av_unetI/netI     0.0818
_diffrn_reflns_av_R_equivalents  0.1769
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.508
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6375
_reflns_number_gt                3388
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0616P)²+8.7337P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6375
_refine_ls_number_parameters     464
_refine_ls_number_restraints     254
_refine_ls_R_factor_all          0.1693
_refine_ls_R_factor_gt           0.0794
_refine_ls_wR_factor_ref         0.1786
_refine_ls_wR_factor_gt          0.1474
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.157
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Si1 Si 0.43235(4) 0.49497(12) 0.36179(4) 0.0681(4) Uani 1 1 d D . . . .
Fe1 Fe 0.5000 0.5000 0.5000 0.096(4) Uani 0.466(11) 2 d DS U P A 1
C28 C 0.4515(4) 0.4115(15) 0.4347(4) 0.053(3) Uani 0.466(11) 1 d D U P A 1
C29 C 0.4953(4) 0.3384(9) 0.4617(5) 0.065(3) Uani 0.466(11) 1 d D U P A 1
H29A H 0.5194 0.3046 0.4390 0.078 Uiso 0.466(11) 1 calc R U P A 1
C30 C 0.4964(7) 0.3165(17) 0.5208(7) 0.070(4) Uani 0.466(11) 1 d D U P A 1
H30A H 0.5214 0.2678 0.5467 0.084 Uiso 0.466(11) 1 calc R U P A 1
C31 C 0.4487(5) 0.3455(11) 0.5338(4) 0.084(4) Uani 0.466(11) 1 d D U P A 1
H31A H 0.4389 0.3438 0.5732 0.101 Uiso 0.466(11) 1 calc R U P A 1
C32 C 0.4249(4) 0.4117(12) 0.4836(4) 0.062(3) Uani 0.466(11) 1 d D U P A 1
H32A H 0.3955 0.4629 0.4837 0.075 Uiso 0.466(11) 1 calc R U P A 1
Fe1' Fe 0.5161(3) 0.5033(9) 0.4867(4) 0.0416(13) Uani 0.267(5) 1 d D U P A 2
C28' C 0.4653(4) 0.4083(12) 0.4254(4) 0.055(3) Uani 0.534(11) 1 d D U P A 2
C29' C 0.5128(3) 0.3688(9) 0.4252(5) 0.082(3) Uani 0.534(11) 1 d D U P A 2
H29B H 0.5300 0.3672 0.3911 0.098 Uiso 0.534(11) 1 calc R U P A 2
C30' C 0.5265(5) 0.3112(9) 0.4799(5) 0.103(5) Uani 0.534(11) 1 d D U P A 2
H30B H 0.5575 0.2678 0.4921 0.124 Uiso 0.534(11) 1 calc R U P A 2
C31' C 0.4863(8) 0.3078(16) 0.5144(9) 0.099(6) Uani 0.534(11) 1 d D U P A 2
H31B H 0.4823 0.2495 0.5473 0.118 Uiso 0.534(11) 1 calc R U P A 2
C32' C 0.4504(5) 0.3846(10) 0.4792(4) 0.071(3) Uani 0.534(11) 1 d D U P A 2
H32B H 0.4162 0.3768 0.4826 0.085 Uiso 0.534(11) 1 calc R U P A 2
N1 N 0.37158(9) 0.2854(3) 0.21906(10) 0.0415(7) Uani 1 1 d . . . . .
N2 N 0.36091(9) 0.2975(2) 0.30857(10) 0.0362(6) Uani 1 1 d . . . . .
C1 C 0.34285(11) 0.2365(3) 0.25642(12) 0.0414(8) Uani 1 1 d . . . . .
C2 C 0.40494(13) 0.3717(4) 0.24693(14) 0.0557(10) Uani 1 1 d . . . . .
H2 H 0.4276 0.4162 0.2291 0.067 Uiso 1 1 calc R U . . .
C3 C 0.39942(12) 0.3815(3) 0.30447(13) 0.0491(9) Uani 1 1 d . . . . .
C4 C 0.34200(11) 0.2752(3) 0.36312(12) 0.0394(8) Uani 1 1 d . . . . .
C5 C 0.36299(11) 0.1769(3) 0.40099(13) 0.0419(8) Uani 1 1 d . . . . .
C6 C 0.34538(13) 0.1610(4) 0.45430(14) 0.0557(10) Uani 1 1 d . . . . .
H6 H 0.3585 0.0966 0.4808 0.067 Uiso 1 1 calc R U . . .
C7 C 0.30920(14) 0.2382(4) 0.46839(16) 0.0650(11) Uani 1 1 d . . . . .
H7 H 0.2985 0.2268 0.5046 0.078 Uiso 1 1 calc R U . . .
C8 C 0.28872(13) 0.3318(4) 0.42975(16) 0.0624(11) Uani 1 1 d . . . . .
H8 H 0.2641 0.3831 0.4399 0.075 Uiso 1 1 calc R U . . .
C9 C 0.30416(12) 0.3517(4) 0.37558(14) 0.0522(9) Uani 1 1 d . . . . .
C10 C 0.27882(15) 0.4488(4) 0.33098(17) 0.0746(12) Uani 1 1 d . . . . .
H10 H 0.3024 0.4815 0.3073 0.089 Uiso 1 1 calc R U . . .
C11 C 0.23903(16) 0.3804(6) 0.2889(2) 0.1131(19) Uani 1 1 d . . . . .
H11A H 0.2231 0.4422 0.2607 0.170 Uiso 1 1 calc R U . . .
H11B H 0.2527 0.3123 0.2681 0.170 Uiso 1 1 calc R U . . .
H11C H 0.2162 0.3438 0.3113 0.170 Uiso 1 1 calc R U . . .
C12 C 0.2577(2) 0.5669(6) 0.3597(2) 0.130(2) Uani 1 1 d . . . . .
H12A H 0.2422 0.6241 0.3291 0.195 Uiso 1 1 calc R U . . .
H12B H 0.2345 0.5373 0.3834 0.195 Uiso 1 1 calc R U . . .
H12C H 0.2830 0.6128 0.3845 0.195 Uiso 1 1 calc R U . . .
C13 C 0.40088(13) 0.0861(3) 0.38380(15) 0.0549(10) Uani 1 1 d . . . . .
H13 H 0.4205 0.1371 0.3603 0.066 Uiso 1 1 calc R U . . .
C14 C 0.43490(15) 0.0291(4) 0.43614(18) 0.0767(12) Uani 1 1 d . . . . .
H14A H 0.4577 -0.0271 0.4217 0.115 Uiso 1 1 calc R U . . .
H14B H 0.4517 0.0984 0.4590 0.115 Uiso 1 1 calc R U . . .
H14C H 0.4168 -0.0201 0.4607 0.115 Uiso 1 1 calc R U . . .
C15 C 0.37759(18) -0.0236(4) 0.34399(19) 0.0876(14) Uani 1 1 d . . . . .
H15A H 0.4021 -0.0799 0.3336 0.131 Uiso 1 1 calc R U . . .
H15B H 0.3565 -0.0726 0.3648 0.131 Uiso 1 1 calc R U . . .
H15C H 0.3594 0.0128 0.3085 0.131 Uiso 1 1 calc R U . . .
C16 C 0.36468(12) 0.2556(3) 0.15629(13) 0.0471(9) Uani 1 1 d . . . . .
C17 C 0.38750(13) 0.1469(4) 0.13757(15) 0.0574(10) Uani 1 1 d D . . . .
C18 C 0.37924(18) 0.1197(5) 0.07696(18) 0.0910(15) Uani 1 1 d . . . . .
H18 H 0.3940 0.0479 0.0627 0.109 Uiso 1 1 calc R U . . .
C19 C 0.3498(2) 0.1970(6) 0.03810(19) 0.1081(18) Uani 1 1 d . . . . .
H19 H 0.3444 0.1759 -0.0021 0.130 Uiso 1 1 calc R U . . .
C20 C 0.32817(18) 0.3048(5) 0.05716(17) 0.0922(15) Uani 1 1 d . . . . .
H20 H 0.3088 0.3570 0.0297 0.111 Uiso 1 1 calc R U . . .
C21 C 0.33494(14) 0.3371(4) 0.11765(15) 0.0616(10) Uani 1 1 d D . . . .
C22 C 0.31130(19) 0.4564(5) 0.13892(19) 0.0820(15) Uani 0.991(6) 1 d D U P B 1
H22 H 0.3154 0.4518 0.1824 0.098 Uiso 0.991(6) 1 calc R U P B 1
C23 C 0.2578(2) 0.4624(7) 0.1159(3) 0.143(3) Uani 0.991(6) 1 d D U P B 1
H23A H 0.2445 0.5396 0.1306 0.214 Uiso 0.991(6) 1 calc R U P B 1
H23B H 0.2525 0.4641 0.0732 0.214 Uiso 0.991(6) 1 calc R U P B 1
H23C H 0.2423 0.3870 0.1293 0.214 Uiso 0.991(6) 1 calc R U P B 1
C24 C 0.3361(3) 0.5802(5) 0.1228(3) 0.147(3) Uani 0.991(6) 1 d D U P B 1
H24A H 0.3205 0.6546 0.1368 0.221 Uiso 0.991(6) 1 calc R U P B 1
H24B H 0.3693 0.5786 0.1412 0.221 Uiso 0.991(6) 1 calc R U P B 1
H24C H 0.3341 0.5853 0.0805 0.221 Uiso 0.991(6) 1 calc R U P B 1
C22' C 0.328(16) 0.480(11) 0.133(9) 0.106(18) Uani 0.009(6) 1 d D U P B 2
H22' H 0.3575 0.5156 0.1228 0.127 Uiso 0.009(6) 1 calc R U P B 2
C23' C 0.292(19) 0.57(2) 0.096(14) 0.12(2) Uani 0.009(6) 1 d D U P B 2
H23D H 0.2880 0.5434 0.0555 0.178 Uiso 0.009(6) 1 calc R U P B 2
H23E H 0.2617 0.5650 0.1104 0.178 Uiso 0.009(6) 1 calc R U P B 2
H23F H 0.3040 0.6574 0.1001 0.178 Uiso 0.009(6) 1 calc R U P B 2
C24' C 0.335(16) 0.52(3) 0.199(10) 0.11(3) Uani 0.009(6) 1 d D U P B 2
H24D H 0.3579 0.4602 0.2210 0.158 Uiso 0.009(6) 1 calc R U P B 2
H24E H 0.3473 0.6059 0.2028 0.158 Uiso 0.009(6) 1 calc R U P B 2
H24F H 0.3051 0.5135 0.2131 0.158 Uiso 0.009(6) 1 calc R U P B 2
C25 C 0.4206(3) 0.0595(10) 0.1798(8) 0.069(6) Uani 0.58(5) 1 d D U P C 1
H25 H 0.4253 0.1008 0.2191 0.083 Uiso 0.58(5) 1 calc R U P C 1
C26 C 0.3988(8) -0.0761(15) 0.1862(13) 0.114(6) Uani 0.58(5) 1 d D U P C 1
H26A H 0.4209 -0.1278 0.2132 0.170 Uiso 0.58(5) 1 calc R U P C 1
H26B H 0.3691 -0.0672 0.2014 0.170 Uiso 0.58(5) 1 calc R U P C 1
H26C H 0.3928 -0.1180 0.1481 0.170 Uiso 0.58(5) 1 calc R U P C 1
C27 C 0.4703(6) 0.044(3) 0.1616(12) 0.121(7) Uani 0.58(5) 1 d D U P C 1
H27A H 0.4897 -0.0122 0.1896 0.182 Uiso 0.58(5) 1 calc R U P C 1
H27B H 0.4668 0.0056 0.1227 0.182 Uiso 0.58(5) 1 calc R U P C 1
H27C H 0.4854 0.1273 0.1612 0.182 Uiso 0.58(5) 1 calc R U P C 1
C25' C 0.4212(5) 0.0601(14) 0.1793(12) 0.076(9) Uani 0.42(5) 1 d D U P C 2
H25' H 0.4149 0.0768 0.2198 0.091 Uiso 0.42(5) 1 calc R U P C 2
C26' C 0.4104(14) -0.0835(14) 0.1658(17) 0.124(9) Uani 0.42(5) 1 d D U P C 2
H26D H 0.3772 -0.1009 0.1678 0.186 Uiso 0.42(5) 1 calc R U P C 2
H26E H 0.4167 -0.1034 0.1266 0.186 Uiso 0.42(5) 1 calc R U P C 2
H26F H 0.4305 -0.1364 0.1944 0.186 Uiso 0.42(5) 1 calc R U P C 2
C27' C 0.4727(6) 0.099(4) 0.177(2) 0.130(11) Uani 0.42(5) 1 d D U P C 2
H27D H 0.4941 0.0448 0.2038 0.195 Uiso 0.42(5) 1 calc R U P C 2
H27E H 0.4793 0.0899 0.1377 0.195 Uiso 0.42(5) 1 calc R U P C 2
H27F H 0.4774 0.1887 0.1897 0.195 Uiso 0.42(5) 1 calc R U P C 2
C33 C 0.3858(3) 0.6068(8) 0.3887(4) 0.086(2) Uani 0.654(11) 1 d D U P A 1
H33A H 0.4018 0.6658 0.4181 0.130 Uiso 0.654(11) 1 calc R U P A 1
H33B H 0.3692 0.6554 0.3556 0.130 Uiso 0.654(11) 1 calc R U P A 1
H33C H 0.3631 0.5551 0.4058 0.130 Uiso 0.654(11) 1 calc R U P A 1
C34 C 0.4697(5) 0.6020(12) 0.3212(3) 0.138(5) Uani 0.654(11) 1 d D U P A 1
H34A H 0.4874 0.6623 0.3486 0.207 Uiso 0.654(11) 1 calc R U P A 1
H34B H 0.4917 0.5494 0.3034 0.207 Uiso 0.654(11) 1 calc R U P A 1
H34C H 0.4492 0.6492 0.2907 0.207 Uiso 0.654(11) 1 calc R U P A 1
C33' C 0.4016(6) 0.6493(13) 0.3662(8) 0.086(2) Uani 0.346(11) 1 d D U P A 2
H33D H 0.3869 0.6758 0.3271 0.130 Uiso 0.346(11) 1 calc R U P A 2
H33E H 0.3773 0.6396 0.3910 0.130 Uiso 0.346(11) 1 calc R U P A 2
H33F H 0.4244 0.7142 0.3829 0.130 Uiso 0.346(11) 1 calc R U P A 2
C34' C 0.4941(4) 0.5097(16) 0.3369(6) 0.071(4) Uani 0.346(11) 1 d D U P A 2
H34D H 0.4907 0.5561 0.2999 0.107 Uiso 0.346(11) 1 calc R U P A 2
H34E H 0.5157 0.5561 0.3665 0.107 Uiso 0.346(11) 1 calc R U P A 2
H34F H 0.5066 0.4243 0.3318 0.107 Uiso 0.346(11) 1 calc R U P A 2


_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
Si1 C28' 1.822(8) . ?
Si1 C33' 1.816(11) . ?
Si1 C3 1.879(3) . ?
Si1 C34 1.866(6) . ?
Si1 C34' 1.919(9) . ?
Si1 C28 1.869(10) . ?
Si1 C33 1.916(7) . ?
Fe1 C29 1.869(9) . ?
Fe1 C29 1.869(9) 5_666 ?
Fe1 C30 1.948(17) 5_666 ?
Fe1 C30 1.948(17) . ?
Fe1 C28 2.062(13) 5_666 ?
Fe1 C28 2.062(13) . ?
Fe1 C32 2.276(11) . ?
Fe1 C32 2.276(11) 5_666 ?
Fe1 C31 2.358(10) 5_666 ?
Fe1 C31 2.358(10) . ?
C28 C32 1.440(12) . ?
C28 C29 1.490(12) . ?
C29 C30 1.361(18) . ?
C30 C31 1.45(2) . ?
C31 C32 1.405(13) . ?
Fe1' Fe1' 1.172(14) 5_666 ?
Fe1' C32' 1.607(15) 5_666 ?
Fe1' C31' 1.94(2) 5_666 ?
Fe1' C29' 1.959(10) . ?
Fe1' C30' 2.003(13) . ?
Fe1' C28' 2.074(11) . ?
Fe1' C28' 2.184(15) 5_666 ?
Fe1' C32' 2.200(12) . ?
Fe1' C31' 2.303(15) . ?
Fe1' C30' 2.438(15) 5_666 ?
C28' C32' 1.379(11) . ?
C28' C29' 1.398(11) . ?
C28' Fe1' 2.184(15) 5_666 ?
C29' C30' 1.377(14) . ?
C30' C31' 1.48(2) . ?
C30' Fe1' 2.438(15) 5_666 ?
C31' C32' 1.423(16) . ?
C31' Fe1' 1.94(2) 5_666 ?
C32' Fe1' 1.607(15) 5_666 ?
N1 C1 1.361(4) . ?
N1 C2 1.371(4) . ?
N1 C16 1.445(4) . ?
N2 C1 1.366(4) . ?
N2 C3 1.400(4) . ?
N2 C4 1.448(4) . ?
C2 C3 1.349(4) . ?
C4 C9 1.389(4) . ?
C4 C5 1.396(4) . ?
C5 C6 1.394(4) . ?
C5 C13 1.516(5) . ?
C6 C7 1.370(5) . ?
C7 C8 1.367(5) . ?
C8 C9 1.388(5) . ?
C9 C10 1.517(5) . ?
C10 C11 1.523(6) . ?
C10 C12 1.542(6) . ?
C13 C15 1.526(5) . ?
C13 C14 1.521(5) . ?
C16 C17 1.389(5) . ?
C16 C21 1.392(5) . ?
C17 C18 1.391(5) . ?
C17 C25 1.519(12) . ?
C17 C25' 1.518(17) . ?
C18 C19 1.364(6) . ?
C19 C20 1.369(6) . ?
C20 C21 1.400(5) . ?
C21 C22 1.511(5) . ?
C21 C22' 1.53(2) . ?
C22 C23 1.516(7) . ?
C22 C24 1.522(8) . ?
C22' C24' 1.52(2) . ?
C22' C23' 1.51(2) . ?
C25 C27 1.529(11) . ?
C25 C26 1.539(10) . ?
C25' C27' 1.514(14) . ?
C25' C26' 1.526(16) . ?

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
C28' Si1 C33' 124.6(6) . . ?
C28' Si1 C3 112.4(4) . . ?
C33' Si1 C3 113.1(5) . . ?
C3 Si1 C34 105.9(3) . . ?
C28' Si1 C34' 84.5(6) . . ?
C33' Si1 C34' 114.2(7) . . ?
C3 Si1 C34' 102.2(4) . . ?
C3 Si1 C28 111.9(5) . . ?
C34 Si1 C28 127.2(6) . . ?
C3 Si1 C33 107.9(3) . . ?
C34 Si1 C33 106.0(5) . . ?
C28 Si1 C33 96.0(5) . . ?
C29 Fe1 C29 180.0 . 5_666 ?
C29 Fe1 C30 138.3(6) . 5_666 ?
C29 Fe1 C30 41.7(6) 5_666 5_666 ?
C29 Fe1 C30 41.7(6) . . ?
C29 Fe1 C30 138.3(6) 5_666 . ?
C30 Fe1 C30 180.0 5_666 . ?
C29 Fe1 C28 135.8(4) . 5_666 ?
C29 Fe1 C28 44.2(4) 5_666 5_666 ?
C30 Fe1 C28 72.2(6) 5_666 5_666 ?
C30 Fe1 C28 107.8(6) . 5_666 ?
C29 Fe1 C28 44.2(4) . . ?
C29 Fe1 C28 135.8(4) 5_666 . ?
C30 Fe1 C28 107.8(6) 5_666 . ?
C30 Fe1 C28 72.2(6) . . ?
C28 Fe1 C28 180.0(7) 5_666 . ?
C29 Fe1 C32 64.9(4) . . ?
C29 Fe1 C32 115.1(4) 5_666 . ?
C30 Fe1 C32 115.4(6) 5_666 . ?
C30 Fe1 C32 64.6(6) . . ?
C28 Fe1 C32 141.6(3) 5_666 . ?
C28 Fe1 C32 38.4(3) . . ?
C29 Fe1 C32 115.1(4) . 5_666 ?
C29 Fe1 C32 64.9(4) 5_666 5_666 ?
C30 Fe1 C32 64.6(6) 5_666 5_666 ?
C30 Fe1 C32 115.4(6) . 5_666 ?
C28 Fe1 C32 38.4(3) 5_666 5_666 ?
C28 Fe1 C32 141.6(3) . 5_666 ?
C32 Fe1 C32 180.0(3) . 5_666 ?
C29 Fe1 C31 116.4(5) . 5_666 ?
C29 Fe1 C31 63.6(5) 5_666 5_666 ?
C30 Fe1 C31 37.9(7) 5_666 5_666 ?
C30 Fe1 C31 142.0(7) . 5_666 ?
C28 Fe1 C31 64.5(4) 5_666 5_666 ?
C28 Fe1 C31 115.5(4) . 5_666 ?
C32 Fe1 C31 144.8(3) . 5_666 ?
C32 Fe1 C31 35.2(3) 5_666 5_666 ?
C29 Fe1 C31 63.6(5) . . ?
C29 Fe1 C31 116.4(5) 5_666 . ?
C30 Fe1 C31 142.1(7) 5_666 . ?
C30 Fe1 C31 38.0(7) . . ?
C28 Fe1 C31 115.5(4) 5_666 . ?
C28 Fe1 C31 64.5(4) . . ?
C32 Fe1 C31 35.2(3) . . ?
C32 Fe1 C31 144.8(3) 5_666 . ?
C31 Fe1 C31 180.0 5_666 . ?
C32 C28 C29 100.4(9) . . ?
C32 C28 Si1 125.1(8) . . ?
C29 C28 Si1 134.3(9) . . ?
C32 C28 Fe1 78.9(7) . . ?
C29 C28 Fe1 61.0(5) . . ?
Si1 C28 Fe1 120.1(8) . . ?
C30 C29 C28 112.1(12) . . ?
C30 C29 Fe1 72.3(9) . . ?
C28 C29 Fe1 74.8(7) . . ?
C29 C30 C31 107.2(14) . . ?
C29 C30 Fe1 66.0(7) . . ?
C31 C30 Fe1 86.5(10) . . ?
C32 C31 C30 105.5(10) . . ?
C32 C31 Fe1 69.2(6) . . ?
C30 C31 Fe1 55.6(8) . . ?
C31 C32 C28 113.0(10) . . ?
C31 C32 Fe1 75.6(6) . . ?
C28 C32 Fe1 62.7(6) . . ?
Fe1' Fe1' C32' 103.5(11) 5_666 5_666 ?
Fe1' Fe1' C31' 92.1(13) 5_666 5_666 ?
C32' Fe1' C31' 46.1(7) 5_666 5_666 ?
Fe1' Fe1' C29' 112.3(10) 5_666 . ?
C32' Fe1' C29' 143.8(7) 5_666 . ?
C31' Fe1' C29' 134.2(8) 5_666 . ?
Fe1' Fe1' C30' 96.8(10) 5_666 . ?
C32' Fe1' C30' 131.3(8) 5_666 . ?
C31' Fe1' C30' 171.1(9) 5_666 . ?
C29' Fe1' C30' 40.7(4) . . ?
Fe1' Fe1' C28' 79.3(9) 5_666 . ?
C32' Fe1' C28' 161.8(8) 5_666 . ?
C31' Fe1' C28' 116.3(8) 5_666 . ?
C29' Fe1' C28' 40.5(4) . . ?
C30' Fe1' C28' 65.1(5) . . ?
Fe1' Fe1' C28' 68.9(8) 5_666 5_666 ?
C32' Fe1' C28' 39.1(5) 5_666 5_666 ?
C31' Fe1' C28' 66.3(7) 5_666 5_666 ?
C29' Fe1' C28' 157.8(7) . 5_666 ?
C30' Fe1' C28' 117.6(6) . 5_666 ?
C28' Fe1' C28' 148.2(4) . 5_666 ?
Fe1' Fe1' C32' 45.3(8) 5_666 . ?
C32' Fe1' C32' 148.8(5) 5_666 . ?
C31' Fe1' C32' 121.7(8) 5_666 . ?
C29' Fe1' C32' 67.2(5) . . ?
C30' Fe1' C32' 65.2(5) . . ?
C28' Fe1' C32' 37.5(3) . . ?
C28' Fe1' C32' 112.1(5) 5_666 . ?
Fe1' Fe1' C31' 57.4(10) 5_666 . ?
C32' Fe1' C31' 134.7(8) 5_666 . ?
C31' Fe1' C31' 149.4(5) 5_666 . ?
C29' Fe1' C31' 66.7(7) . . ?
C30' Fe1' C31' 39.5(7) . . ?
C28' Fe1' C31' 62.1(5) . . ?
C28' Fe1' C31' 98.9(7) 5_666 . ?
C32' Fe1' C31' 36.7(5) . . ?
Fe1' Fe1' C30' 54.7(9) 5_666 5_666 ?
C32' Fe1' C30' 64.5(6) 5_666 5_666 ?
C31' Fe1' C30' 37.4(8) 5_666 5_666 ?
C29' Fe1' C30' 143.6(6) . 5_666 ?
C30' Fe1' C30' 151.5(4) . 5_666 ?
C28' Fe1' C30' 104.9(6) . 5_666 ?
C28' Fe1' C30' 56.3(4) 5_666 5_666 ?
C32' Fe1' C30' 90.4(5) . 5_666 ?
C31' Fe1' C30' 112.0(6) . 5_666 ?
C32' C28' C29' 112.5(9) . . ?
C32' C28' Si1 127.2(8) . . ?
C29' C28' Si1 120.1(8) . . ?
C32' C28' Fe1' 76.2(6) . . ?
C29' C28' Fe1' 65.4(5) . . ?
Si1 C28' Fe1' 120.9(7) . . ?
C32' C28' Fe1' 47.3(6) . 5_666 ?
C29' C28' Fe1' 92.1(7) . 5_666 ?
Si1 C28' Fe1' 122.8(7) . 5_666 ?
Fe1' C28' Fe1' 31.8(4) . 5_666 ?
C30' C29' C28' 104.4(10) . . ?
C30' C29' Fe1' 71.4(6) . . ?
C28' C29' Fe1' 74.2(6) . . ?
C29' C30' C31' 111.4(11) . . ?
C29' C30' Fe1' 68.0(5) . . ?
C31' C30' Fe1' 81.3(8) . . ?
C29' C30' Fe1' 82.4(6) . 5_666 ?
C31' C30' Fe1' 52.7(8) . 5_666 ?
Fe1' C30' Fe1' 28.5(4) . 5_666 ?
C32' C31' C30' 102.8(12) . . ?
C32' C31' Fe1' 54.5(8) . 5_666 ?
C30' C31' Fe1' 89.8(10) . 5_666 ?
C32' C31' Fe1' 67.7(7) . . ?
C30' C31' Fe1' 59.3(8) . . ?
Fe1' C31' Fe1' 30.6(5) 5_666 . ?
C28' C32' C31' 107.9(13) . . ?
C28' C32' Fe1' 93.7(9) . 5_666 ?
C31' C32' Fe1' 79.4(11) . 5_666 ?
C28' C32' Fe1' 66.3(6) . . ?
C31' C32' Fe1' 75.6(8) . . ?
Fe1' C32' Fe1' 31.2(5) 5_666 . ?
C1 N1 C2 112.4(2) . . ?
C1 N1 C16 122.9(3) . . ?
C2 N1 C16 124.6(3) . . ?
C1 N2 C3 114.0(2) . . ?
C1 N2 C4 122.5(2) . . ?
C3 N2 C4 123.4(2) . . ?
N1 C1 N2 101.5(2) . . ?
C3 C2 N1 108.7(3) . . ?
C2 C3 N2 103.4(3) . . ?
C2 C3 Si1 126.9(3) . . ?
N2 C3 Si1 129.5(2) . . ?
C9 C4 C5 123.0(3) . . ?
C9 C4 N2 119.2(3) . . ?
C5 C4 N2 117.9(3) . . ?
C4 C5 C6 116.7(3) . . ?
C4 C5 C13 122.1(3) . . ?
C6 C5 C13 121.2(3) . . ?
C7 C6 C5 121.3(3) . . ?
C6 C7 C8 120.6(3) . . ?
C7 C8 C9 121.1(4) . . ?
C4 C9 C8 117.4(3) . . ?
C4 C9 C10 121.8(3) . . ?
C8 C9 C10 120.7(3) . . ?
C9 C10 C11 109.7(4) . . ?
C9 C10 C12 113.9(4) . . ?
C11 C10 C12 109.5(4) . . ?
C5 C13 C15 110.8(3) . . ?
C5 C13 C14 114.5(3) . . ?
C15 C13 C14 109.8(3) . . ?
C17 C16 C21 123.3(3) . . ?
C17 C16 N1 118.6(3) . . ?
C21 C16 N1 118.0(3) . . ?
C16 C17 C18 117.0(4) . . ?
C16 C17 C25 123.2(7) . . ?
C18 C17 C25 119.8(7) . . ?
C16 C17 C25' 123.5(10) . . ?
C18 C17 C25' 119.5(10) . . ?
C19 C18 C17 121.0(4) . . ?
C18 C19 C20 121.3(4) . . ?
C19 C20 C21 120.5(4) . . ?
C16 C21 C20 116.9(4) . . ?
C16 C21 C22 122.4(3) . . ?
C20 C21 C22 120.7(4) . . ?
C16 C21 C22' 121(8) . . ?
C20 C21 C22' 117(7) . . ?
C21 C22 C23 112.8(4) . . ?
C21 C22 C24 110.9(4) . . ?
C23 C22 C24 110.6(5) . . ?
C24' C22' C23' 111(3) . . ?
C24' C22' C21 118(10) . . ?
C23' C22' C21 124(10) . . ?
C17 C25 C27 112.8(15) . . ?
C17 C25 C26 112.3(12) . . ?
C27 C25 C26 109.0(10) . . ?
C27' C25' C17 109.3(18) . . ?
C27' C25' C26' 114.3(16) . . ?
C17 C25' C26' 110.8(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 Si1 C28 C32 -94.9(12) . . . . ?
C34 Si1 C28 C32 132.5(11) . . . . ?
C33 Si1 C28 C32 17.2(12) . . . . ?
C3 Si1 C28 C29 89.8(14) . . . . ?
C34 Si1 C28 C29 -42.8(17) . . . . ?
C33 Si1 C28 C29 -158.2(13) . . . . ?
C3 Si1 C28 Fe1 167.3(5) . . . . ?
C34 Si1 C28 Fe1 34.7(11) . . . . ?
C33 Si1 C28 Fe1 -80.6(7) . . . . ?
C32 C28 C29 C30 -7.8(15) . . . . ?
Si1 C28 C29 C30 168.3(14) . . . . ?
Fe1 C28 C29 C30 63.2(11) . . . . ?
C32 C28 C29 Fe1 -71.0(8) . . . . ?
Si1 C28 C29 Fe1 105.1(14) . . . . ?
C30 Fe1 C29 C30 179.996(5) 5_666 . . . ?
C28 Fe1 C29 C30 60.3(12) 5_666 . . . ?
C28 Fe1 C29 C30 -119.7(12) . . . . ?
C32 Fe1 C29 C30 -79.2(10) . . . . ?
C32 Fe1 C29 C30 100.8(10) 5_666 . . . ?
C31 Fe1 C29 C30 140.0(10) 5_666 . . . ?
C31 Fe1 C29 C30 -40.0(10) . . . . ?
C30 Fe1 C29 C28 -60.3(12) 5_666 . . . ?
C30 Fe1 C29 C28 119.7(12) . . . . ?
C28 Fe1 C29 C28 179.996(3) 5_666 . . . ?
C32 Fe1 C29 C28 40.5(6) . . . . ?
C32 Fe1 C29 C28 -139.5(6) 5_666 . . . ?
C31 Fe1 C29 C28 -100.3(7) 5_666 . . . ?
C31 Fe1 C29 C28 79.7(7) . . . . ?
C28 C29 C30 C31 13.3(17) . . . . ?
Fe1 C29 C30 C31 78.0(11) . . . . ?
C28 C29 C30 Fe1 -64.7(9) . . . . ?
C29 C30 C31 C32 -13.1(16) . . . . ?
Fe1 C30 C31 C32 50.5(10) . . . . ?
C29 C30 C31 Fe1 -63.6(9) . . . . ?
C30 C31 C32 C28 8.5(15) . . . . ?
Fe1 C31 C32 C28 51.4(9) . . . . ?
C30 C31 C32 Fe1 -42.9(10) . . . . ?
C29 C28 C32 C31 -0.9(13) . . . . ?
Si1 C28 C32 C31 -177.6(10) . . . . ?
Fe1 C28 C32 C31 -58.4(9) . . . . ?
C29 C28 C32 Fe1 57.5(6) . . . . ?
Si1 C28 C32 Fe1 -119.2(12) . . . . ?
C33' Si1 C28' C32' 46.1(15) . . . . ?
C3 Si1 C28' C32' -97.1(11) . . . . ?
C34' Si1 C28' C32' 161.9(12) . . . . ?
C33' Si1 C28' C29' -127.4(11) . . . . ?
C3 Si1 C28' C29' 89.4(9) . . . . ?
C34' Si1 C28' C29' -11.7(10) . . . . ?
C33' Si1 C28' Fe1' -49.9(11) . . . . ?
C3 Si1 C28' Fe1' 166.9(5) . . . . ?
C34' Si1 C28' Fe1' 65.9(7) . . . . ?
C33' Si1 C28' Fe1' -12.3(13) . . . 5_666 ?
C3 Si1 C28' Fe1' -155.5(6) . . . 5_666 ?
C34' Si1 C28' Fe1' 103.5(9) . . . 5_666 ?
C32' C28' C29' C30' 3.7(12) . . . . ?
Si1 C28' C29' C30' 178.2(8) . . . . ?
Fe1' C28' C29' C30' 65.5(7) . . . . ?
Fe1' C28' C29' C30' 47.7(8) 5_666 . . . ?
C32' C28' C29' Fe1' -61.7(9) . . . . ?
Si1 C28' C29' Fe1' 112.7(9) . . . . ?
Fe1' C28' C29' Fe1' -17.7(6) 5_666 . . . ?
C28' C29' C30' C31' 3.0(14) . . . . ?
Fe1' C29' C30' C31' 70.5(11) . . . . ?
C28' C29' C30' Fe1' -67.5(7) . . . . ?
C28' C29' C30' Fe1' -41.9(8) . . . 5_666 ?
Fe1' C29' C30' Fe1' 25.5(4) . . . 5_666 ?
C29' C30' C31' C32' -8.1(17) . . . . ?
Fe1' C30' C31' C32' 54.0(11) . . . . ?
Fe1' C30' C31' C32' 53.4(9) 5_666 . . . ?
C29' C30' C31' Fe1' -61.6(11) . . . 5_666 ?
Fe1' C30' C31' Fe1' 0.5(8) . . . 5_666 ?
C29' C30' C31' Fe1' -62.1(8) . . . . ?
Fe1' C30' C31' Fe1' -0.5(8) 5_666 . . . ?
C29' C28' C32' C31' -9.1(15) . . . . ?
Si1 C28' C32' C31' 176.9(11) . . . . ?
Fe1' C28' C32' C31' -64.6(10) . . . . ?
Fe1' C28' C32' C31' -80.0(12) 5_666 . . . ?
C29' C28' C32' Fe1' 70.9(11) . . . 5_666 ?
Si1 C28' C32' Fe1' -103.1(11) . . . 5_666 ?
Fe1' C28' C32' Fe1' 15.4(8) . . . 5_666 ?
C29' C28' C32' Fe1' 55.5(8) . . . . ?
Si1 C28' C32' Fe1' -118.5(11) . . . . ?
Fe1' C28' C32' Fe1' -15.4(8) 5_666 . . . ?
C30' C31' C32' C28' 10.0(16) . . . . ?
Fe1' C31' C32' C28' 90.4(10) 5_666 . . . ?
Fe1' C31' C32' C28' 58.7(9) . . . . ?
C30' C31' C32' Fe1' -80.5(12) . . . 5_666 ?
Fe1' C31' C32' Fe1' -31.8(5) . . . 5_666 ?
C30' C31' C32' Fe1' -48.7(10) . . . . ?
Fe1' C31' C32' Fe1' 31.8(5) 5_666 . . . ?
C2 N1 C1 N2 -0.4(3) . . . . ?
C16 N1 C1 N2 -176.1(3) . . . . ?
C3 N2 C1 N1 0.0(3) . . . . ?
C4 N2 C1 N1 -179.2(3) . . . . ?
C1 N1 C2 C3 0.6(4) . . . . ?
C16 N1 C2 C3 176.2(3) . . . . ?
N1 C2 C3 N2 -0.5(4) . . . . ?
N1 C2 C3 Si1 -175.1(3) . . . . ?
C1 N2 C3 C2 0.3(4) . . . . ?
C4 N2 C3 C2 179.6(3) . . . . ?
C1 N2 C3 Si1 174.7(3) . . . . ?
C4 N2 C3 Si1 -6.1(5) . . . . ?
C28' Si1 C3 C2 -121.3(5) . . . . ?
C33' Si1 C3 C2 91.1(8) . . . . ?
C34 Si1 C3 C2 5.4(7) . . . . ?
C34' Si1 C3 C2 -32.2(6) . . . . ?
C28 Si1 C3 C2 -137.1(5) . . . . ?
C33 Si1 C3 C2 118.5(5) . . . . ?
C28' Si1 C3 N2 65.5(5) . . . . ?
C33' Si1 C3 N2 -82.1(8) . . . . ?
C34 Si1 C3 N2 -167.8(6) . . . . ?
C34' Si1 C3 N2 154.6(6) . . . . ?
C28 Si1 C3 N2 49.7(5) . . . . ?
C33 Si1 C3 N2 -54.6(5) . . . . ?
C1 N2 C4 C9 -88.8(4) . . . . ?
C3 N2 C4 C9 92.0(4) . . . . ?
C1 N2 C4 C5 91.2(4) . . . . ?
C3 N2 C4 C5 -88.0(4) . . . . ?
C9 C4 C5 C6 -2.4(5) . . . . ?
N2 C4 C5 C6 177.5(3) . . . . ?
C9 C4 C5 C13 173.9(3) . . . . ?
N2 C4 C5 C13 -6.1(4) . . . . ?
C4 C5 C6 C7 0.1(5) . . . . ?
C13 C5 C6 C7 -176.2(3) . . . . ?
C5 C6 C7 C8 1.2(6) . . . . ?
C6 C7 C8 C9 -0.4(6) . . . . ?
C5 C4 C9 C8 3.2(5) . . . . ?
N2 C4 C9 C8 -176.7(3) . . . . ?
C5 C4 C9 C10 -173.9(3) . . . . ?
N2 C4 C9 C10 6.2(5) . . . . ?
C7 C8 C9 C4 -1.7(6) . . . . ?
C7 C8 C9 C10 175.4(4) . . . . ?
C4 C9 C10 C11 85.9(5) . . . . ?
C8 C9 C10 C11 -91.1(4) . . . . ?
C4 C9 C10 C12 -150.9(4) . . . . ?
C8 C9 C10 C12 32.0(6) . . . . ?
C4 C5 C13 C15 -81.2(4) . . . . ?
C6 C5 C13 C15 94.9(4) . . . . ?
C4 C5 C13 C14 154.0(3) . . . . ?
C6 C5 C13 C14 -29.8(5) . . . . ?
C1 N1 C16 C17 -89.0(4) . . . . ?
C2 N1 C16 C17 95.8(4) . . . . ?
C1 N1 C16 C21 90.3(4) . . . . ?
C2 N1 C16 C21 -84.9(4) . . . . ?
C21 C16 C17 C18 -0.6(6) . . . . ?
N1 C16 C17 C18 178.7(3) . . . . ?
C21 C16 C17 C25 178.9(5) . . . . ?
N1 C16 C17 C25 -1.8(6) . . . . ?
C21 C16 C17 C25' 178.1(7) . . . . ?
N1 C16 C17 C25' -2.6(8) . . . . ?
C16 C17 C18 C19 -0.2(7) . . . . ?
C25 C17 C18 C19 -179.7(6) . . . . ?
C25' C17 C18 C19 -178.9(8) . . . . ?
C17 C18 C19 C20 1.1(9) . . . . ?
C18 C19 C20 C21 -1.3(9) . . . . ?
C17 C16 C21 C20 0.4(6) . . . . ?
N1 C16 C21 C20 -178.9(4) . . . . ?
C17 C16 C21 C22 -178.7(4) . . . . ?
N1 C16 C21 C22 2.0(6) . . . . ?
C17 C16 C21 C22' -154(21) . . . . ?
N1 C16 C21 C22' 27(21) . . . . ?
C19 C20 C21 C16 0.6(7) . . . . ?
C19 C20 C21 C22 179.7(5) . . . . ?
C19 C20 C21 C22' 156(21) . . . . ?
C16 C21 C22 C23 -129.9(5) . . . . ?
C20 C21 C22 C23 51.1(6) . . . . ?
C16 C21 C22 C24 105.5(5) . . . . ?
C20 C21 C22 C24 -73.6(6) . . . . ?
C16 C21 C22' C24' -25(36) . . . . ?
C20 C21 C22' C24' -179(22) . . . . ?
C16 C21 C22' C23' -173(20) . . . . ?
C20 C21 C22' C23' 32(32) . . . . ?
C16 C17 C25 C27 -125.3(16) . . . . ?
C18 C17 C25 C27 54.1(17) . . . . ?
C16 C17 C25 C26 111.0(15) . . . . ?
C18 C17 C25 C26 -69.5(17) . . . . ?
C16 C17 C25' C27' -98(3) . . . . ?
C18 C17 C25' C27' 81(3) . . . . ?
C16 C17 C25' C26' 135(2) . . . . ?
C18 C17 C25' C26' -46(2) . . . . ?

_refine_diff_density_max         0.349
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.042

####################################################################### 
# 
# 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_j2_a
_database_code_depnum_ccdc_archive 'CCDC 1525297'
_audit_update_record             
;
2017-01-02 deposited with the CCDC.
2017-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H49 Cl N2 O Si'
_chemical_formula_weight         553.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.935(3)
_cell_length_b                   12.508(4)
_cell_length_c                   16.628(5)
_cell_angle_alpha                69.021(10)
_cell_angle_beta                 81.901(11)
_cell_angle_gamma                81.762(11)
_cell_volume                     1709.3(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9787
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      24.64

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_F_000             600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.172
_shelx_estimated_absorpt_T_min   0.942
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6370
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Imus
_diffrn_measurement_device_type  'Bruker D8 Quest PHOTON 100 CMOS'
_diffrn_measurement_method       'PhiΩ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50407
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.614
_diffrn_reflns_theta_max         26.018
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6716
_reflns_number_gt                4485
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0839P)²+0.6074P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6716
_refine_ls_number_parameters     424
_refine_ls_number_restraints     316
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0636
_refine_ls_wR_factor_ref         0.1803
_refine_ls_wR_factor_gt          0.1594
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Si1 Si 0.28904(7) 0.27307(6) 0.28104(5) 0.0531(2) Uani 1 1 d D . . . .
Cl1 Cl 0.2684(3) 0.1008(3) 0.34017(16) 0.0984(6) Uani 0.5151(13) 1 d D . P A 1
C33 C 0.2676(10) 0.1152(7) 0.3095(5) 0.0618(16) Uani 0.5151(13) 1 d D . P A 1
H33A H 0.1667 0.1065 0.3008 0.093 Uiso 0.5151(13) 1 calc R U P A 1
H33B H 0.3401 0.0841 0.2731 0.093 Uiso 0.5151(13) 1 calc R U P A 1
H33C H 0.2851 0.0748 0.3690 0.093 Uiso 0.5151(13) 1 calc R U P A 1
Cl1' Cl 0.2573(3) 0.3430(2) 0.1526(2) 0.0984(6) Uani 0.4849(13) 1 d D . P A 2
C33' C 0.2458(9) 0.3018(5) 0.1670(5) 0.0618(16) Uani 0.4849(13) 1 d D . P A 2
H33D H 0.1449 0.2833 0.1678 0.093 Uiso 0.4849(13) 1 calc R U P A 2
H33E H 0.2531 0.3816 0.1334 0.093 Uiso 0.4849(13) 1 calc R U P A 2
H33F H 0.3175 0.2552 0.1415 0.093 Uiso 0.4849(13) 1 calc R U P A 2
N1 N 0.65946(19) 0.37861(14) 0.32875(12) 0.0406(4) Uani 1 1 d . . . . .
N2 N 0.62686(19) 0.25732(14) 0.27290(11) 0.0381(4) Uani 1 1 d . . . . .
C1 C 0.7402(2) 0.30201(17) 0.29316(14) 0.0414(5) Uani 1 1 d . . . . .
C2 C 0.5054(2) 0.37971(19) 0.32987(15) 0.0453(5) Uani 1 1 d . . . . .
H2 H 0.4313 0.4256 0.3512 0.054 Uiso 1 1 calc R U . . .
C3 C 0.4798(2) 0.30318(18) 0.29485(14) 0.0419(5) Uani 1 1 d . . . . .
C4 C 0.6551(2) 0.16966(18) 0.23281(15) 0.0443(5) Uani 1 1 d . . . . .
C5 C 0.6719(3) 0.0540(2) 0.28668(16) 0.0526(6) Uani 1 1 d . . . . .
C6 C 0.6891(4) -0.0278(2) 0.2463(2) 0.0771(9) Uani 1 1 d . . . . .
H6 H 0.6984 -0.1056 0.2798 0.092 Uiso 1 1 calc R U . . .
C7 C 0.6925(5) 0.0032(3) 0.1590(2) 0.0972(12) Uani 1 1 d . . . . .
H7 H 0.7024 -0.0535 0.1341 0.117 Uiso 1 1 calc R U . . .
C8 C 0.6816(4) 0.1169(3) 0.1071(2) 0.0851(10) Uani 1 1 d . . . . .
H8 H 0.6861 0.1362 0.0474 0.102 Uiso 1 1 calc R U . . .
C9 C 0.6638(3) 0.2037(2) 0.14286(17) 0.0577(6) Uani 1 1 d . . . . .
C10 C 0.6659(4) 0.3287(2) 0.08536(17) 0.0706(8) Uani 1 1 d . . . . .
H10 H 0.6032 0.3755 0.1162 0.085 Uiso 1 1 calc R U . . .
C11 C 0.5997(5) 0.3550(3) -0.0012(2) 0.1070(13) Uani 1 1 d . . . . .
H11A H 0.6037 0.4350 -0.0351 0.160 Uiso 1 1 calc R U . . .
H11B H 0.6582 0.3090 -0.0323 0.160 Uiso 1 1 calc R U . . .
H11C H 0.4961 0.3372 0.0098 0.160 Uiso 1 1 calc R U . . .
C12 C 0.8271(5) 0.3625(3) 0.0700(2) 0.0999(12) Uani 1 1 d . . . . .
H12A H 0.8280 0.4418 0.0335 0.150 Uiso 1 1 calc R U . . .
H12B H 0.8628 0.3520 0.1244 0.150 Uiso 1 1 calc R U . . .
H12C H 0.8921 0.3151 0.0424 0.150 Uiso 1 1 calc R U . . .
C13 C 0.6820(3) 0.0193(2) 0.38261(16) 0.0556(6) Uani 1 1 d . . . . .
H13 H 0.6296 0.0821 0.4013 0.067 Uiso 1 1 calc R U . . .
C14 C 0.6060(4) -0.0906(2) 0.4364(2) 0.0795(9) Uani 1 1 d . . . . .
H14A H 0.6161 -0.1082 0.4966 0.119 Uiso 1 1 calc R U . . .
H14B H 0.5002 -0.0788 0.4273 0.119 Uiso 1 1 calc R U . . .
H14C H 0.6543 -0.1534 0.4187 0.119 Uiso 1 1 calc R U . . .
C15 C 0.8480(4) 0.0055(3) 0.3998(2) 0.0860(10) Uani 1 1 d . . . . .
H15A H 0.8545 -0.0166 0.4608 0.129 Uiso 1 1 calc R U . . .
H15B H 0.9032 -0.0529 0.3791 0.129 Uiso 1 1 calc R U . . .
H15C H 0.8908 0.0771 0.3702 0.129 Uiso 1 1 calc R U . . .
C16 C 0.7284(2) 0.45385(18) 0.35833(16) 0.0456(6) Uani 1 1 d . . . . .
C17 C 0.7376(3) 0.4238(2) 0.44738(17) 0.0508(6) Uani 1 1 d . . . . .
C18 C 0.8020(3) 0.5001(2) 0.4732(2) 0.0691(8) Uani 1 1 d . . . . .
H18 H 0.8111 0.4829 0.5316 0.083 Uiso 1 1 calc R U . . .
C19 C 0.8518(4) 0.5991(3) 0.4146(3) 0.0804(10) Uani 1 1 d . . . . .
H19 H 0.8934 0.6488 0.4337 0.096 Uiso 1 1 calc R U . . .
C20 C 0.8412(3) 0.6265(2) 0.3282(2) 0.0736(9) Uani 1 1 d . . . . .
H20 H 0.8766 0.6943 0.2893 0.088 Uiso 1 1 calc R U . . .
C21 C 0.7783(3) 0.5544(2) 0.29710(18) 0.0571(7) Uani 1 1 d D . . . .
C22 C 0.7594(13) 0.5839(11) 0.2018(4) 0.078(3) Uani 0.80(3) 1 d D U P B 1
H22 H 0.7454 0.5145 0.1904 0.094 Uiso 0.80(3) 1 calc R U P B 1
C23 C 0.6212(10) 0.6710(11) 0.1802(6) 0.111(3) Uani 0.80(3) 1 d . U P B 1
H23A H 0.6068 0.6911 0.1202 0.166 Uiso 0.80(3) 1 calc R U P B 1
H23B H 0.5331 0.6383 0.2154 0.166 Uiso 0.80(3) 1 calc R U P B 1
H23C H 0.6364 0.7387 0.1913 0.166 Uiso 0.80(3) 1 calc R U P B 1
C24 C 0.9021(11) 0.6389(12) 0.1457(7) 0.138(4) Uani 0.80(3) 1 d . U P B 1
H24A H 0.8901 0.6575 0.0856 0.207 Uiso 0.80(3) 1 calc R U P B 1
H24B H 0.9135 0.7077 0.1563 0.207 Uiso 0.80(3) 1 calc R U P B 1
H24C H 0.9907 0.5853 0.1606 0.207 Uiso 0.80(3) 1 calc R U P B 1
C22' C 0.770(5) 0.598(4) 0.1999(12) 0.076(8) Uani 0.20(3) 1 d D U P B 2
H22' H 0.7130 0.5392 0.1961 0.091 Uiso 0.20(3) 1 calc R U P B 2
C23' C 0.671(6) 0.706(2) 0.148(3) 0.144(12) Uani 0.20(3) 1 d D U P B 2
H23D H 0.5804 0.7182 0.1840 0.217 Uiso 0.20(3) 1 calc R U P B 2
H23E H 0.7271 0.7724 0.1307 0.217 Uiso 0.20(3) 1 calc R U P B 2
H23F H 0.6438 0.6959 0.0979 0.217 Uiso 0.20(3) 1 calc R U P B 2
C24' C 0.915(4) 0.581(4) 0.141(3) 0.115(9) Uani 0.20(3) 1 d D U P B 2
H24D H 0.8935 0.6127 0.0819 0.173 Uiso 0.20(3) 1 calc R U P B 2
H24E H 0.9940 0.6192 0.1498 0.173 Uiso 0.20(3) 1 calc R U P B 2
H24F H 0.9467 0.5003 0.1561 0.173 Uiso 0.20(3) 1 calc R U P B 2
C25 C 0.6863(3) 0.3120(2) 0.51257(17) 0.0568(6) Uani 1 1 d . . . . .
H25 H 0.6137 0.2866 0.4859 0.068 Uiso 1 1 calc R U . . .
C26 C 0.8206(4) 0.2207(3) 0.5294(3) 0.0945(11) Uani 1 1 d . . . . .
H26A H 0.8686 0.2153 0.4753 0.142 Uiso 1 1 calc R U . . .
H26B H 0.8922 0.2412 0.5580 0.142 Uiso 1 1 calc R U . . .
H26C H 0.7861 0.1479 0.5653 0.142 Uiso 1 1 calc R U . . .
C27 C 0.6056(4) 0.3246(3) 0.5956(2) 0.0945(11) Uani 1 1 d . . . . .
H27A H 0.5760 0.2513 0.6340 0.142 Uiso 1 1 calc R U . . .
H27B H 0.6727 0.3519 0.6226 0.142 Uiso 1 1 calc R U . . .
H27C H 0.5169 0.3787 0.5827 0.142 Uiso 1 1 calc R U . . .
C28 C 0.1459(3) 0.3472(4) 0.3429(3) 0.0997(12) Uani 1 1 d . . . . .
H28A H 0.1635 0.4266 0.3252 0.150 Uiso 1 1 calc R U . . .
H28B H 0.0454 0.3420 0.3313 0.150 Uiso 1 1 calc R U . . .
H28C H 0.1556 0.3108 0.4037 0.150 Uiso 1 1 calc R U . . .
O1 O 0.217(2) 0.8566(12) 0.1369(11) 0.261(6) Uani 0.515(9) 1 d D U P C 1
C29 C 0.3139(18) 0.9497(18) 0.0898(12) 0.222(6) Uani 0.515(9) 1 d D U P C 1
H29A H 0.3783 0.9596 0.1284 0.266 Uiso 0.515(9) 1 calc R U P C 1
H29B H 0.3778 0.9325 0.0429 0.266 Uiso 0.515(9) 1 calc R U P C 1
C30 C 0.220(3) 1.0439(15) 0.0591(10) 0.232(7) Uani 0.515(9) 1 d D U P C 1
H30A H 0.1627 1.0398 0.0151 0.278 Uiso 0.515(9) 1 calc R U P C 1
H30B H 0.2723 1.1130 0.0368 0.278 Uiso 0.515(9) 1 calc R U P C 1
C31 C 0.1174(17) 1.0345(14) 0.1466(13) 0.192(5) Uani 0.515(9) 1 d D U P C 1
H31A H 0.1634 1.0659 0.1817 0.230 Uiso 0.515(9) 1 calc R U P C 1
H31B H 0.0168 1.0742 0.1357 0.230 Uiso 0.515(9) 1 calc R U P C 1
C32 C 0.112(2) 0.9274(16) 0.1826(12) 0.246(7) Uani 0.515(9) 1 d D U P C 1
H32A H 0.0086 0.9101 0.1854 0.295 Uiso 0.515(9) 1 calc R U P C 1
H32B H 0.1381 0.9048 0.2416 0.295 Uiso 0.515(9) 1 calc R U P C 1
O1' O 0.186(3) 0.8817(17) 0.1939(11) 0.315(8) Uani 0.485(9) 1 d D U P C 2
C29' C 0.321(2) 0.9324(18) 0.1410(14) 0.253(7) Uani 0.485(9) 1 d D U P C 2
H29C H 0.3974 0.9297 0.1777 0.304 Uiso 0.485(9) 1 calc R U P C 2
H29D H 0.3632 0.8901 0.1029 0.304 Uiso 0.485(9) 1 calc R U P C 2
C30' C 0.278(2) 1.0400(14) 0.0953(15) 0.217(6) Uani 0.485(9) 1 d D U P C 2
H30C H 0.3420 1.0664 0.0413 0.260 Uiso 0.485(9) 1 calc R U P C 2
H30D H 0.2799 1.0908 0.1275 0.260 Uiso 0.485(9) 1 calc R U P C 2
C31' C 0.1117(19) 1.0337(16) 0.0788(14) 0.214(7) Uani 0.485(9) 1 d D U P C 2
H31C H 0.0378 1.0721 0.1107 0.257 Uiso 0.485(9) 1 calc R U P C 2
H31D H 0.0972 1.0672 0.0178 0.257 Uiso 0.485(9) 1 calc R U P C 2
C32' C 0.103(2) 0.9214(18) 0.1084(13) 0.224(6) Uani 0.485(9) 1 d D U P C 2
H32C H 0.1556 0.8859 0.0677 0.269 Uiso 0.485(9) 1 calc R U P C 2
H32D H -0.0015 0.9035 0.1209 0.269 Uiso 0.485(9) 1 calc R U P C 2


_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
Si1 C33 1.891(8) . ?
Si1 C3 1.859(2) . ?
Si1 C28 1.877(3) . ?
Si1 C33' 1.886(8) . ?
Si1 Cl1' 2.042(3) . ?
Si1 Cl1 2.046(4) . ?
N1 C1 1.370(3) . ?
N1 C2 1.372(3) . ?
N1 C16 1.445(3) . ?
N2 C1 1.358(3) . ?
N2 C3 1.410(3) . ?
N2 C4 1.451(3) . ?
C2 C3 1.344(3) . ?
C4 C9 1.395(3) . ?
C4 C5 1.402(3) . ?
C5 C6 1.394(4) . ?
C5 C13 1.508(4) . ?
C6 C7 1.358(4) . ?
C7 C8 1.372(5) . ?
C8 C9 1.395(4) . ?
C9 C10 1.515(4) . ?
C10 C12 1.520(5) . ?
C10 C11 1.542(4) . ?
C13 C15 1.524(4) . ?
C13 C14 1.539(4) . ?
C16 C21 1.390(3) . ?
C16 C17 1.403(4) . ?
C17 C18 1.395(3) . ?
C17 C25 1.516(3) . ?
C18 C19 1.361(4) . ?
C19 C20 1.367(5) . ?
C20 C21 1.399(4) . ?
C21 C22 1.522(7) . ?
C21 C22' 1.519(19) . ?
C22 C24 1.557(12) . ?
C22 C23 1.516(9) . ?
C22' C24' 1.54(2) . ?
C22' C23' 1.545(19) . ?
C25 C27 1.514(4) . ?
C25 C26 1.515(4) . ?
O1 C29 1.470(11) . ?
O1 C32 1.513(11) . ?
C29 C30 1.326(14) . ?
C30 C31 1.583(17) . ?
C31 C32 1.261(14) . ?
O1' C29' 1.467(15) . ?
O1' C32' 1.580(14) . ?
C29' C30' 1.318(14) . ?
C30' C31' 1.564(16) . ?
C31' C32' 1.322(15) . ?

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
C33 Si1 C3 114.3(3) . . ?
C33 Si1 C28 114.0(3) . . ?
C3 Si1 C28 106.94(12) . . ?
C3 Si1 C33' 116.9(2) . . ?
C28 Si1 C33' 114.2(3) . . ?
C3 Si1 Cl1' 108.17(10) . . ?
C28 Si1 Cl1' 109.25(16) . . ?
C33' Si1 Cl1' 14.00(17) . . ?
C33 Si1 Cl1 13.2(2) . . ?
C3 Si1 Cl1 109.19(11) . . ?
C28 Si1 Cl1 105.87(16) . . ?
C1 N1 C2 112.51(17) . . ?
C1 N1 C16 123.93(17) . . ?
C2 N1 C16 123.50(17) . . ?
C1 N2 C3 113.94(17) . . ?
C1 N2 C4 122.84(17) . . ?
C3 N2 C4 123.21(17) . . ?
N2 C1 N1 101.46(17) . . ?
C3 C2 N1 108.41(18) . . ?
C2 C3 N2 103.68(18) . . ?
C2 C3 Si1 125.04(16) . . ?
N2 C3 Si1 131.28(16) . . ?
C9 C4 C5 122.9(2) . . ?
C9 C4 N2 118.91(19) . . ?
C5 C4 N2 118.2(2) . . ?
C6 C5 C4 116.5(2) . . ?
C6 C5 C13 121.3(2) . . ?
C4 C5 C13 122.0(2) . . ?
C7 C6 C5 121.5(3) . . ?
C8 C7 C6 121.1(3) . . ?
C7 C8 C9 120.6(3) . . ?
C8 C9 C4 117.2(2) . . ?
C8 C9 C10 120.7(2) . . ?
C4 C9 C10 121.9(2) . . ?
C9 C10 C12 109.7(3) . . ?
C9 C10 C11 112.8(3) . . ?
C12 C10 C11 110.8(3) . . ?
C5 C13 C15 109.4(2) . . ?
C5 C13 C14 113.4(2) . . ?
C15 C13 C14 110.6(2) . . ?
C21 C16 C17 123.2(2) . . ?
C21 C16 N1 118.2(2) . . ?
C17 C16 N1 118.6(2) . . ?
C18 C17 C16 116.6(2) . . ?
C18 C17 C25 121.2(2) . . ?
C16 C17 C25 122.1(2) . . ?
C19 C18 C17 121.4(3) . . ?
C18 C19 C20 120.8(3) . . ?
C19 C20 C21 121.3(3) . . ?
C16 C21 C20 116.7(3) . . ?
C16 C21 C22 120.4(6) . . ?
C20 C21 C22 122.8(6) . . ?
C16 C21 C22' 128(2) . . ?
C20 C21 C22' 115(2) . . ?
C21 C22 C24 109.5(10) . . ?
C21 C22 C23 107.8(7) . . ?
C24 C22 C23 109.0(8) . . ?
C24' C22' C21 118(3) . . ?
C24' C22' C23' 109(3) . . ?
C21 C22' C23' 126(3) . . ?
C27 C25 C17 113.4(2) . . ?
C27 C25 C26 112.0(3) . . ?
C17 C25 C26 109.5(2) . . ?
C29 O1 C32 94.0(11) . . ?
C30 C29 O1 106.1(13) . . ?
C29 C30 C31 97.6(9) . . ?
C32 C31 C30 102.7(9) . . ?
C31 C32 O1 113.8(12) . . ?
C29' O1' C32' 88.3(13) . . ?
C30' C29' O1' 107.5(14) . . ?
C29' C30' C31' 102.7(9) . . ?
C32' C31' C30' 101.5(9) . . ?
C31' C32' O1' 101.9(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N2 C1 N1 -0.2(2) . . . . ?
C4 N2 C1 N1 -179.76(18) . . . . ?
C2 N1 C1 N2 0.1(2) . . . . ?
C16 N1 C1 N2 -177.29(19) . . . . ?
C1 N1 C2 C3 0.1(3) . . . . ?
C16 N1 C2 C3 177.4(2) . . . . ?
N1 C2 C3 N2 -0.2(2) . . . . ?
N1 C2 C3 Si1 -179.68(16) . . . . ?
C1 N2 C3 C2 0.2(3) . . . . ?
C4 N2 C3 C2 179.80(19) . . . . ?
C1 N2 C3 Si1 179.69(17) . . . . ?
C4 N2 C3 Si1 -0.7(3) . . . . ?
C33 Si1 C3 C2 -137.6(3) . . . . ?
C28 Si1 C3 C2 -10.4(3) . . . . ?
C33' Si1 C3 C2 119.1(3) . . . . ?
Cl1' Si1 C3 C2 107.2(2) . . . . ?
Cl1 Si1 C3 C2 -124.5(2) . . . . ?
C33 Si1 C3 N2 43.1(4) . . . . ?
C28 Si1 C3 N2 170.3(2) . . . . ?
C33' Si1 C3 N2 -60.3(3) . . . . ?
Cl1' Si1 C3 N2 -72.2(2) . . . . ?
Cl1 Si1 C3 N2 56.1(2) . . . . ?
C1 N2 C4 C9 -93.3(3) . . . . ?
C3 N2 C4 C9 87.1(3) . . . . ?
C1 N2 C4 C5 87.0(3) . . . . ?
C3 N2 C4 C5 -92.6(3) . . . . ?
C9 C4 C5 C6 -3.7(4) . . . . ?
N2 C4 C5 C6 176.0(2) . . . . ?
C9 C4 C5 C13 172.1(2) . . . . ?
N2 C4 C5 C13 -8.2(3) . . . . ?
C4 C5 C6 C7 1.3(5) . . . . ?
C13 C5 C6 C7 -174.6(3) . . . . ?
C5 C6 C7 C8 1.1(6) . . . . ?
C6 C7 C8 C9 -1.2(6) . . . . ?
C7 C8 C9 C4 -1.1(5) . . . . ?
C7 C8 C9 C10 174.5(3) . . . . ?
C5 C4 C9 C8 3.6(4) . . . . ?
N2 C4 C9 C8 -176.1(3) . . . . ?
C5 C4 C9 C10 -171.9(2) . . . . ?
N2 C4 C9 C10 8.4(4) . . . . ?
C8 C9 C10 C12 -91.5(4) . . . . ?
C4 C9 C10 C12 83.8(3) . . . . ?
C8 C9 C10 C11 32.4(4) . . . . ?
C4 C9 C10 C11 -152.2(3) . . . . ?
C6 C5 C13 C15 84.6(3) . . . . ?
C4 C5 C13 C15 -91.0(3) . . . . ?
C6 C5 C13 C14 -39.3(4) . . . . ?
C4 C5 C13 C14 145.0(2) . . . . ?
C1 N1 C16 C21 80.4(3) . . . . ?
C2 N1 C16 C21 -96.7(3) . . . . ?
C1 N1 C16 C17 -101.4(3) . . . . ?
C2 N1 C16 C17 81.5(3) . . . . ?
C21 C16 C17 C18 -0.6(3) . . . . ?
N1 C16 C17 C18 -178.7(2) . . . . ?
C21 C16 C17 C25 -178.3(2) . . . . ?
N1 C16 C17 C25 3.6(3) . . . . ?
C16 C17 C18 C19 0.6(4) . . . . ?
C25 C17 C18 C19 178.3(3) . . . . ?
C17 C18 C19 C20 -0.6(5) . . . . ?
C18 C19 C20 C21 0.4(5) . . . . ?
C17 C16 C21 C20 0.5(4) . . . . ?
N1 C16 C21 C20 178.6(2) . . . . ?
C17 C16 C21 C22 -177.7(5) . . . . ?
N1 C16 C21 C22 0.4(5) . . . . ?
C17 C16 C21 C22' -177.8(16) . . . . ?
N1 C16 C21 C22' 0.3(17) . . . . ?
C19 C20 C21 C16 -0.4(4) . . . . ?
C19 C20 C21 C22 177.7(5) . . . . ?
C19 C20 C21 C22' 178.1(14) . . . . ?
C16 C21 C22 C24 -141.6(9) . . . . ?
C20 C21 C22 C24 40.4(12) . . . . ?
C16 C21 C22 C23 100.0(9) . . . . ?
C20 C21 C22 C23 -78.1(10) . . . . ?
C16 C21 C22' C24' -101(5) . . . . ?
C20 C21 C22' C24' 81(4) . . . . ?
C16 C21 C22' C23' 112(4) . . . . ?
C20 C21 C22' C23' -66(5) . . . . ?
C18 C17 C25 C27 41.6(3) . . . . ?
C16 C17 C25 C27 -140.8(3) . . . . ?
C18 C17 C25 C26 -84.3(3) . . . . ?
C16 C17 C25 C26 93.3(3) . . . . ?
C32 O1 C29 C30 -45.2(18) . . . . ?
O1 C29 C30 C31 50.8(17) . . . . ?
C29 C30 C31 C32 -36(2) . . . . ?
C30 C31 C32 O1 8(3) . . . . ?
C29 O1 C32 C31 20(3) . . . . ?
C32' O1' C29' C30' 53.6(19) . . . . ?
O1' C29' C30' C31' -33(2) . . . . ?
C29' C30' C31' C32' -8(3) . . . . ?
C30' C31' C32' O1' 42(2) . . . . ?
C29' O1' C32' C31' -58(2) . . . . ?

_refine_diff_density_max         0.361
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.041

####################################################################### 
# 
# 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_j1_a
_database_code_depnum_ccdc_archive 'CCDC 1525296'
_audit_update_record             
;
2017-01-02 deposited with the CCDC.
2017-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H43 Cl Fe N2 Si'
_chemical_formula_weight         635.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.7276(13)
_cell_length_b                   18.1214(12)
_cell_length_c                   21.7095(15)
_cell_angle_alpha                90
_cell_angle_beta                 112.148(2)
_cell_angle_gamma                90
_cell_volume                     6823.9(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    9917
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      21.73

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_F_000             2688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.583
_shelx_estimated_absorpt_T_min   0.845
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6347
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Imus
_diffrn_measurement_device_type  'Bruker D8 Quest PHOTON 100 CMOS'
_diffrn_measurement_method       'PhiΩ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            224402
_diffrn_reflns_av_unetI/netI     0.1069
_diffrn_reflns_av_R_equivalents  0.2246
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.026
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13426
_reflns_number_gt                7397
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0536P)²+9.1638P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13426
_refine_ls_number_parameters     813
_refine_ls_number_restraints     165
_refine_ls_R_factor_all          0.1661
_refine_ls_R_factor_gt           0.0766
_refine_ls_wR_factor_ref         0.1667
_refine_ls_wR_factor_gt          0.1372
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Si1 Si 0.67701(6) 0.62444(6) 0.63378(6) 0.0307(3) Uani 1 1 d . . . . .
Si2 Si 0.68895(8) 0.37667(7) 0.12652(7) 0.0435(3) Uani 1 1 d . . . . .
Fe1 Fe 0.70764(4) 0.50173(3) 0.58523(3) 0.03761(18) Uani 1 1 d . . . . .
Fe2 Fe 0.73460(4) 0.26103(4) 0.07896(4) 0.0547(2) Uani 1 1 d . . . . .
Cl1 Cl 0.59714(7) 0.69572(6) 0.57141(6) 0.0527(3) Uani 1 1 d . . . . .
Cl2 Cl 0.61096(9) 0.44628(8) 0.06023(7) 0.0766(4) Uani 1 1 d . . . . .
N1 N 0.74356(19) 0.65700(17) 0.82884(16) 0.0323(8) Uani 1 1 d . . . . .
N2 N 0.73958(18) 0.72579(16) 0.74911(16) 0.0278(8) Uani 1 1 d . . . . .
N3 N 0.73152(19) 0.40336(18) 0.31980(17) 0.0352(9) Uani 1 1 d . . . . .
N4 N 0.7358(2) 0.47507(18) 0.24428(19) 0.0366(9) Uani 1 1 d . . . . .
C1 C 0.7589(2) 0.7275(2) 0.8160(2) 0.0335(10) Uani 1 1 d . . . . .
C2 C 0.7154(2) 0.6148(2) 0.7723(2) 0.0337(10) Uani 1 1 d . . . . .
H2 H 0.7012 0.5654 0.7703 0.040 Uiso 1 1 calc R U . . .
C3 C 0.7119(2) 0.6571(2) 0.72047(19) 0.0283(9) Uani 1 1 d . . . . .
C4 C 0.7461(2) 0.7896(2) 0.7117(2) 0.0330(10) Uani 1 1 d . . . . .
C5 C 0.6862(3) 0.8402(2) 0.6906(2) 0.0415(11) Uani 1 1 d . . . . .
C6 C 0.6956(3) 0.9016(3) 0.6556(3) 0.0596(15) Uani 1 1 d . . . . .
H6 H 0.6569 0.9370 0.6412 0.071 Uiso 1 1 calc R U . . .
C7 C 0.7605(4) 0.9104(3) 0.6423(3) 0.0684(16) Uani 1 1 d . . . . .
H7 H 0.7653 0.9516 0.6186 0.082 Uiso 1 1 calc R U . . .
C8 C 0.8179(3) 0.8605(3) 0.6630(3) 0.0639(15) Uani 1 1 d . . . . .
H8 H 0.8618 0.8680 0.6535 0.077 Uiso 1 1 calc R U . . .
C9 C 0.8129(3) 0.7977(2) 0.6983(2) 0.0445(12) Uani 1 1 d . . . . .
C10 C 0.8794(3) 0.7443(3) 0.7233(3) 0.0611(15) Uani 1 1 d . . . . .
H10 H 0.8591 0.6977 0.7329 0.073 Uiso 1 1 calc R U . . .
C11 C 0.9163(4) 0.7275(3) 0.6736(4) 0.095(2) Uani 1 1 d . . . . .
H11A H 0.9580 0.6933 0.6928 0.142 Uiso 1 1 calc R U . . .
H11B H 0.8786 0.7063 0.6342 0.142 Uiso 1 1 calc R U . . .
H11C H 0.9357 0.7723 0.6622 0.142 Uiso 1 1 calc R U . . .
C12 C 0.9391(3) 0.7722(4) 0.7887(3) 0.099(2) Uani 1 1 d . . . . .
H12A H 0.9813 0.7380 0.8045 0.149 Uiso 1 1 calc R U . . .
H12B H 0.9578 0.8196 0.7818 0.149 Uiso 1 1 calc R U . . .
H12C H 0.9158 0.7766 0.8211 0.149 Uiso 1 1 calc R U . . .
C13 C 0.6141(3) 0.8301(3) 0.7051(3) 0.0534(13) Uani 1 1 d . . . . .
H13 H 0.6080 0.7770 0.7100 0.064 Uiso 1 1 calc R U . . .
C14 C 0.5408(3) 0.8567(3) 0.6483(3) 0.0787(18) Uani 1 1 d . . . . .
H14A H 0.5373 0.8335 0.6075 0.118 Uiso 1 1 calc R U . . .
H14B H 0.4964 0.8439 0.6580 0.118 Uiso 1 1 calc R U . . .
H14C H 0.5429 0.9092 0.6438 0.118 Uiso 1 1 calc R U . . .
C15 C 0.6210(3) 0.8658(3) 0.7700(3) 0.0767(18) Uani 1 1 d . . . . .
H15A H 0.5741 0.8582 0.7774 0.115 Uiso 1 1 calc R U . . .
H15B H 0.6633 0.8441 0.8057 0.115 Uiso 1 1 calc R U . . .
H15C H 0.6299 0.9178 0.7680 0.115 Uiso 1 1 calc R U . . .
C16 C 0.7594(3) 0.6269(2) 0.8943(2) 0.0440(12) Uani 1 1 d . . . . .
C17 C 0.8365(3) 0.6137(3) 0.9355(2) 0.0561(14) Uani 1 1 d . . . . .
C18 C 0.8494(5) 0.5809(3) 0.9963(3) 0.094(2) Uani 1 1 d . . . . .
H18 H 0.8996 0.5718 1.0256 0.113 Uiso 1 1 calc R U . . .
C19 C 0.7883(7) 0.5618(4) 1.0135(3) 0.122(4) Uani 1 1 d . . . . .
H19 H 0.7980 0.5385 1.0540 0.146 Uiso 1 1 calc R U . . .
C20 C 0.7141(5) 0.5758(4) 0.9728(4) 0.098(3) Uani 1 1 d . . . . .
H20 H 0.6744 0.5631 0.9867 0.118 Uiso 1 1 calc R U . . .
C21 C 0.6964(4) 0.6088(3) 0.9111(3) 0.0610(15) Uani 1 1 d D . . . .
C22 C 0.6145(9) 0.6275(17) 0.8640(15) 0.072(6) Uani 0.51(6) 1 d D U P A 1
H22 H 0.6127 0.6576 0.8259 0.086 Uiso 0.51(6) 1 calc R U P A 1
C23 C 0.5780(19) 0.5516(15) 0.8443(18) 0.073(6) Uani 0.51(6) 1 d D U P A 1
H23A H 0.5255 0.5571 0.8141 0.110 Uiso 0.51(6) 1 calc R U P A 1
H23B H 0.6061 0.5242 0.8230 0.110 Uiso 0.51(6) 1 calc R U P A 1
H23C H 0.5795 0.5257 0.8833 0.110 Uiso 0.51(6) 1 calc R U P A 1
C24 C 0.576(2) 0.665(2) 0.908(2) 0.162(10) Uani 0.51(6) 1 d D U P A 1
H24A H 0.5235 0.6784 0.8811 0.243 Uiso 0.51(6) 1 calc R U P A 1
H24B H 0.5755 0.6318 0.9424 0.243 Uiso 0.51(6) 1 calc R U P A 1
H24C H 0.6038 0.7090 0.9282 0.243 Uiso 0.51(6) 1 calc R U P A 1
C22' C 0.6136(9) 0.6201(17) 0.8695(19) 0.073(7) Uani 0.49(6) 1 d D U P A 2
H22' H 0.6159 0.6331 0.8265 0.087 Uiso 0.49(6) 1 calc R U P A 2
C23' C 0.552(3) 0.559(2) 0.850(2) 0.107(9) Uani 0.49(6) 1 d D U P A 2
H23D H 0.5033 0.5799 0.8229 0.161 Uiso 0.49(6) 1 calc R U P A 2
H23E H 0.5663 0.5219 0.8249 0.161 Uiso 0.49(6) 1 calc R U P A 2
H23F H 0.5493 0.5377 0.8891 0.161 Uiso 0.49(6) 1 calc R U P A 2
C24' C 0.576(3) 0.690(2) 0.8854(19) 0.157(11) Uani 0.49(6) 1 d D U P A 2
H24D H 0.5226 0.6927 0.8561 0.235 Uiso 0.49(6) 1 calc R U P A 2
H24E H 0.5792 0.6882 0.9307 0.235 Uiso 0.49(6) 1 calc R U P A 2
H24F H 0.6023 0.7334 0.8794 0.235 Uiso 0.49(6) 1 calc R U P A 2
C25 C 0.9024(3) 0.6361(3) 0.9164(3) 0.0612(15) Uani 1 1 d . . . . .
H25 H 0.8816 0.6465 0.8686 0.073 Uiso 1 1 calc R U . . .
C26 C 0.9387(4) 0.7058(4) 0.9520(3) 0.101(2) Uani 1 1 d . . . . .
H26A H 0.9808 0.7195 0.9394 0.152 Uiso 1 1 calc R U . . .
H26B H 0.9011 0.7446 0.9402 0.152 Uiso 1 1 calc R U . . .
H26C H 0.9575 0.6977 0.9991 0.152 Uiso 1 1 calc R U . . .
C27 C 0.9630(5) 0.5773(4) 0.9294(6) 0.167(4) Uani 1 1 d . . . . .
H27A H 1.0035 0.5949 0.9162 0.250 Uiso 1 1 calc R U . . .
H27B H 0.9839 0.5655 0.9760 0.250 Uiso 1 1 calc R U . . .
H27C H 0.9404 0.5339 0.9043 0.250 Uiso 1 1 calc R U . . .
C28 C 0.6332(2) 0.5310(2) 0.6264(2) 0.0322(10) Uani 1 1 d . . . . .
C29 C 0.6776(3) 0.4698(2) 0.6607(2) 0.0403(11) Uani 1 1 d . . . . .
H29 H 0.7101 0.4697 0.7054 0.048 Uiso 1 1 calc R U . . .
C30 C 0.6654(3) 0.4092(2) 0.6174(2) 0.0483(12) Uani 1 1 d . . . . .
H30 H 0.6881 0.3629 0.6281 0.058 Uiso 1 1 calc R U . . .
C31 C 0.6128(3) 0.4315(2) 0.5551(3) 0.0516(13) Uani 1 1 d . . . . .
H31 H 0.5943 0.4024 0.5170 0.062 Uiso 1 1 calc R U . . .
C32 C 0.5927(2) 0.5057(2) 0.5600(2) 0.0453(12) Uani 1 1 d . . . . .
H32 H 0.5585 0.5336 0.5255 0.054 Uiso 1 1 calc R U . . .
C33 C 0.7512(2) 0.6044(2) 0.5980(2) 0.0376(11) Uani 1 1 d . . . . .
C34 C 0.7247(3) 0.5840(3) 0.5291(2) 0.0492(12) Uani 1 1 d . . . . .
H34 H 0.6865 0.6083 0.4943 0.059 Uiso 1 1 calc R U . . .
C35 C 0.7660(3) 0.5211(3) 0.5227(3) 0.0593(14) Uani 1 1 d . . . . .
H35 H 0.7595 0.4971 0.4830 0.071 Uiso 1 1 calc R U . . .
C36 C 0.8187(3) 0.5009(3) 0.5862(3) 0.0601(14) Uani 1 1 d . . . . .
H36 H 0.8529 0.4615 0.5961 0.072 Uiso 1 1 calc R U . . .
C37 C 0.8097(3) 0.5521(3) 0.6322(3) 0.0479(12) Uani 1 1 d . . . . .
H37 H 0.8377 0.5517 0.6778 0.057 Uiso 1 1 calc R U . . .
C38 C 0.7479(2) 0.4753(2) 0.3100(2) 0.0389(11) Uani 1 1 d . . . . .
C39 C 0.7099(3) 0.3624(2) 0.2626(2) 0.0402(11) Uani 1 1 d . . . . .
H39 H 0.6961 0.3128 0.2586 0.048 Uiso 1 1 calc R U . . .
C40 C 0.7119(2) 0.4064(2) 0.2134(2) 0.0383(11) Uani 1 1 d . . . . .
C41 C 0.7516(3) 0.5398(2) 0.2129(2) 0.0398(11) Uani 1 1 d . . . . .
C42 C 0.8265(3) 0.5511(2) 0.2171(2) 0.0469(12) Uani 1 1 d . . . . .
C43 C 0.8406(3) 0.6146(3) 0.1873(3) 0.0647(15) Uani 1 1 d . . . . .
H43 H 0.8903 0.6240 0.1892 0.078 Uiso 1 1 calc R U . . .
C44 C 0.7834(4) 0.6627(3) 0.1555(3) 0.0698(17) Uani 1 1 d . . . . .
H44 H 0.7941 0.7045 0.1357 0.084 Uiso 1 1 calc R U . . .
C45 C 0.7099(3) 0.6506(3) 0.1520(3) 0.0655(16) Uani 1 1 d . . . . .
H45 H 0.6714 0.6844 0.1298 0.079 Uiso 1 1 calc R U . . .
C46 C 0.6918(3) 0.5890(2) 0.1810(3) 0.0492(13) Uani 1 1 d . . . . .
C47 C 0.6114(3) 0.5779(3) 0.1817(3) 0.0630(15) Uani 1 1 d . . . . .
H47 H 0.6030 0.5248 0.1838 0.076 Uiso 1 1 calc R U . . .
C48 C 0.5467(3) 0.6083(3) 0.1189(3) 0.086(2) Uani 1 1 d . . . . .
H48A H 0.4976 0.5998 0.1221 0.129 Uiso 1 1 calc R U . . .
H48B H 0.5540 0.6603 0.1153 0.129 Uiso 1 1 calc R U . . .
H48C H 0.5482 0.5837 0.0803 0.129 Uiso 1 1 calc R U . . .
C49 C 0.6079(4) 0.6128(4) 0.2442(4) 0.095(2) Uani 1 1 d . . . . .
H49A H 0.5574 0.6060 0.2448 0.142 Uiso 1 1 calc R U . . .
H49B H 0.6454 0.5899 0.2826 0.142 Uiso 1 1 calc R U . . .
H49C H 0.6188 0.6646 0.2445 0.142 Uiso 1 1 calc R U . . .
C50 C 0.8919(3) 0.4992(3) 0.2548(3) 0.0673(16) Uani 1 1 d . . . . .
H50 H 0.8691 0.4537 0.2635 0.081 Uiso 1 1 calc R U . . .
C51 C 0.9415(4) 0.5332(4) 0.3223(3) 0.100(2) Uani 1 1 d . . . . .
H51A H 0.9828 0.5002 0.3459 0.150 Uiso 1 1 calc R U . . .
H51B H 0.9624 0.5794 0.3153 0.150 Uiso 1 1 calc R U . . .
H51C H 0.9101 0.5414 0.3479 0.150 Uiso 1 1 calc R U . . .
C52 C 0.9411(3) 0.4787(3) 0.2155(4) 0.085(2) Uani 1 1 d . . . . .
H52A H 0.9815 0.4459 0.2414 0.127 Uiso 1 1 calc R U . . .
H52B H 0.9096 0.4547 0.1749 0.127 Uiso 1 1 calc R U . . .
H52C H 0.9633 0.5225 0.2053 0.127 Uiso 1 1 calc R U . . .
C53 C 0.7344(3) 0.3738(2) 0.3818(2) 0.0358(10) Uani 1 1 d . . . . .
C54 C 0.8067(3) 0.3595(2) 0.4322(3) 0.0485(12) Uani 1 1 d D . . . .
C55 C 0.8057(4) 0.3250(3) 0.4887(3) 0.0646(15) Uani 1 1 d . . . . .
H55 H 0.8522 0.3153 0.5235 0.078 Uiso 1 1 calc R U . . .
C56 C 0.7378(4) 0.3046(3) 0.4947(3) 0.0701(17) Uani 1 1 d . . . . .
H56 H 0.7390 0.2795 0.5325 0.084 Uiso 1 1 calc R U . . .
C57 C 0.6685(3) 0.3211(3) 0.4456(3) 0.0561(14) Uani 1 1 d . . . . .
H57 H 0.6230 0.3080 0.4506 0.067 Uiso 1 1 calc R U . . .
C58 C 0.6653(3) 0.3572(2) 0.3884(2) 0.0406(11) Uani 1 1 d . . . . .
C59 C 0.5891(3) 0.3820(3) 0.3368(3) 0.0603(14) Uani 1 1 d . . . . .
H59 H 0.5984 0.3952 0.2967 0.072 Uiso 1 1 calc R U . . .
C60 C 0.5614(4) 0.4506(5) 0.3601(3) 0.129(3) Uani 1 1 d . . . . .
H60A H 0.5130 0.4658 0.3271 0.194 Uiso 1 1 calc R U . . .
H60B H 0.5548 0.4405 0.4011 0.194 Uiso 1 1 calc R U . . .
H60C H 0.5986 0.4893 0.3671 0.194 Uiso 1 1 calc R U . . .
C61 C 0.5286(4) 0.3221(5) 0.3175(5) 0.168(5) Uani 1 1 d . . . . .
H61A H 0.4817 0.3408 0.2848 0.253 Uiso 1 1 calc R U . . .
H61B H 0.5464 0.2809 0.2993 0.253 Uiso 1 1 calc R U . . .
H61C H 0.5194 0.3064 0.3561 0.253 Uiso 1 1 calc R U . . .
C62 C 0.8814(5) 0.3846(5) 0.4268(6) 0.061(3) Uani 0.801(18) 1 d D U P B 1
H62 H 0.8694 0.4286 0.3985 0.073 Uiso 0.801(18) 1 calc R U P B 1
C63 C 0.9122(6) 0.3271(6) 0.3927(7) 0.097(4) Uani 0.801(18) 1 d D U P B 1
H63A H 0.9594 0.3445 0.3900 0.146 Uiso 0.801(18) 1 calc R U P B 1
H63B H 0.9219 0.2820 0.4177 0.146 Uiso 0.801(18) 1 calc R U P B 1
H63C H 0.8750 0.3183 0.3487 0.146 Uiso 0.801(18) 1 calc R U P B 1
C64 C 0.9445(6) 0.4060(9) 0.4921(6) 0.110(4) Uani 0.801(18) 1 d D U P B 1
H64A H 0.9895 0.4211 0.4843 0.165 Uiso 0.801(18) 1 calc R U P B 1
H64B H 0.9271 0.4460 0.5118 0.165 Uiso 0.801(18) 1 calc R U P B 1
H64C H 0.9571 0.3644 0.5217 0.165 Uiso 0.801(18) 1 calc R U P B 1
C62' C 0.8796(13) 0.3734(17) 0.4201(19) 0.056(11) Uani 0.199(18) 1 d D U P B 2
H62' H 0.8684 0.3805 0.3726 0.067 Uiso 0.199(18) 1 calc R U P B 2
C63' C 0.9386(19) 0.3119(17) 0.448(3) 0.105(14) Uani 0.199(18) 1 d D U P B 2
H63D H 0.9194 0.2670 0.4244 0.158 Uiso 0.199(18) 1 calc R U P B 2
H63E H 0.9861 0.3253 0.4440 0.158 Uiso 0.199(18) 1 calc R U P B 2
H63F H 0.9475 0.3048 0.4945 0.158 Uiso 0.199(18) 1 calc R U P B 2
C64' C 0.912(2) 0.4440(17) 0.459(2) 0.069(10) Uani 0.199(18) 1 d D U P B 2
H64D H 0.9590 0.4571 0.4542 0.103 Uiso 0.199(18) 1 calc R U P B 2
H64E H 0.8750 0.4832 0.4424 0.103 Uiso 0.199(18) 1 calc R U P B 2
H64F H 0.9216 0.4360 0.5053 0.103 Uiso 0.199(18) 1 calc R U P B 2
C65 C 0.6496(3) 0.2813(2) 0.1106(2) 0.0469(12) Uani 1 1 d . . . . .
C66 C 0.6941(3) 0.2205(3) 0.1454(3) 0.0611(15) Uani 1 1 d . . . . .
H66 H 0.7211 0.2189 0.1911 0.073 Uiso 1 1 calc R U . . .
C67 C 0.6917(4) 0.1625(3) 0.1008(3) 0.0730(17) Uani 1 1 d . . . . .
H67 H 0.7161 0.1169 0.1122 0.088 Uiso 1 1 calc R U . . .
C68 C 0.6459(3) 0.1863(3) 0.0366(3) 0.0681(16) Uani 1 1 d . . . . .
H68 H 0.6351 0.1596 -0.0025 0.082 Uiso 1 1 calc R U . . .
C69 C 0.6190(3) 0.2580(3) 0.0415(3) 0.0631(15) Uani 1 1 d . . . . .
H69 H 0.5866 0.2860 0.0060 0.076 Uiso 1 1 calc R U . . .
C70 C 0.7728(3) 0.3653(3) 0.1017(3) 0.0563(14) Uani 1 1 d . . . . .
C71 C 0.7564(4) 0.3497(3) 0.0327(3) 0.0744(17) Uani 1 1 d . . . . .
H71 H 0.7205 0.3747 -0.0030 0.089 Uiso 1 1 calc R U . . .
C72 C 0.8027(4) 0.2914(4) 0.0274(4) 0.095(2) Uani 1 1 d . . . . .
H72 H 0.8025 0.2712 -0.0120 0.114 Uiso 1 1 calc R U . . .
C73 C 0.8490(4) 0.2686(4) 0.0912(4) 0.095(2) Uani 1 1 d . . . . .
H73 H 0.8855 0.2311 0.1019 0.114 Uiso 1 1 calc R U . . .
C74 C 0.8304(3) 0.3134(3) 0.1375(3) 0.0732(17) Uani 1 1 d . . . . .
H74 H 0.8525 0.3092 0.1836 0.088 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C3 1.842(4) . ?
Si1 C28 1.862(4) . ?
Si1 C33 1.866(4) . ?
Si1 Cl1 2.0524(16) . ?
Si1 Fe1 2.6154(13) . ?
Si2 C40 1.849(4) . ?
Si2 C70 1.854(5) . ?
Si2 C65 1.859(5) . ?
Si2 Cl2 2.052(2) . ?
Si2 Fe2 2.6181(14) . ?
Fe1 C28 1.991(4) . ?
Fe1 C33 2.008(4) . ?
Fe1 C37 2.014(5) . ?
Fe1 C29 2.008(4) . ?
Fe1 C32 2.012(4) . ?
Fe1 C34 2.027(4) . ?
Fe1 C35 2.070(5) . ?
Fe1 C36 2.072(5) . ?
Fe1 C30 2.083(5) . ?
Fe1 C31 2.079(5) . ?
Fe2 C65 1.992(5) . ?
Fe2 C69 2.007(5) . ?
Fe2 C70 2.014(5) . ?
Fe2 C74 2.004(5) . ?
Fe2 C66 2.005(5) . ?
Fe2 C73 2.062(6) . ?
Fe2 C71 2.017(6) . ?
Fe2 C68 2.070(5) . ?
Fe2 C72 2.063(6) . ?
Fe2 C67 2.085(6) . ?
N1 C1 1.360(5) . ?
N1 C2 1.372(5) . ?
N1 C16 1.445(5) . ?
N2 C1 1.358(5) . ?
N2 C3 1.401(5) . ?
N2 C4 1.445(5) . ?
N3 C38 1.374(5) . ?
N3 C39 1.370(5) . ?
N3 C53 1.432(5) . ?
N4 C38 1.358(5) . ?
N4 C40 1.405(5) . ?
N4 C41 1.441(5) . ?
C2 C3 1.343(5) . ?
C4 C9 1.396(6) . ?
C4 C5 1.386(6) . ?
C5 C6 1.396(6) . ?
C5 C13 1.509(6) . ?
C6 C7 1.361(7) . ?
C7 C8 1.346(7) . ?
C8 C9 1.394(6) . ?
C9 C10 1.508(7) . ?
C10 C12 1.525(8) . ?
C10 C11 1.516(7) . ?
C13 C15 1.511(7) . ?
C13 C14 1.536(7) . ?
C16 C17 1.403(7) . ?
C16 C21 1.398(7) . ?
C17 C18 1.382(7) . ?
C17 C25 1.499(7) . ?
C18 C19 1.375(10) . ?
C19 C20 1.360(11) . ?
C20 C21 1.389(8) . ?
C21 C22' 1.485(16) . ?
C21 C22 1.526(16) . ?
C22 C23 1.523(14) . ?
C22 C24 1.565(18) . ?
C22' C23' 1.531(12) . ?
C22' C24' 1.557(13) . ?
C25 C26 1.502(7) . ?
C25 C27 1.505(8) . ?
C28 C29 1.417(6) . ?
C28 C32 1.428(6) . ?
C29 C30 1.407(6) . ?
C30 C31 1.398(6) . ?
C31 C32 1.411(6) . ?
C33 C37 1.426(6) . ?
C33 C34 1.435(6) . ?
C34 C35 1.414(6) . ?
C35 C36 1.408(7) . ?
C36 C37 1.419(7) . ?
C39 C40 1.346(6) . ?
C41 C42 1.386(6) . ?
C41 C46 1.394(6) . ?
C42 C43 1.394(6) . ?
C42 C50 1.516(7) . ?
C43 C44 1.352(7) . ?
C44 C45 1.367(7) . ?
C45 C46 1.386(6) . ?
C46 C47 1.525(6) . ?
C47 C49 1.520(8) . ?
C47 C48 1.543(7) . ?
C50 C52 1.519(8) . ?
C50 C51 1.539(8) . ?
C53 C58 1.386(6) . ?
C53 C54 1.407(6) . ?
C54 C55 1.382(7) . ?
C54 C62' 1.51(2) . ?
C54 C62 1.518(9) . ?
C55 C56 1.379(8) . ?
C56 C57 1.366(7) . ?
C57 C58 1.384(6) . ?
C58 C59 1.511(7) . ?
C59 C61 1.509(8) . ?
C59 C60 1.507(8) . ?
C62 C63 1.514(10) . ?
C62 C64 1.515(11) . ?
C62' C64' 1.527(14) . ?
C62' C63' 1.525(15) . ?
C65 C66 1.415(7) . ?
C65 C69 1.454(7) . ?
C66 C67 1.419(7) . ?
C67 C68 1.402(8) . ?
C68 C69 1.412(7) . ?
C70 C74 1.421(8) . ?
C70 C71 1.439(7) . ?
C71 C72 1.399(8) . ?
C72 C73 1.390(9) . ?
C73 C74 1.433(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Si1 C28 110.79(18) . . ?
C3 Si1 C33 117.06(19) . . ?
C28 Si1 C33 99.22(18) . . ?
C3 Si1 Cl1 111.21(13) . . ?
C28 Si1 Cl1 109.15(14) . . ?
C33 Si1 Cl1 108.64(15) . . ?
C3 Si1 Fe1 129.61(13) . . ?
C28 Si1 Fe1 49.35(13) . . ?
C33 Si1 Fe1 49.88(13) . . ?
Cl1 Si1 Fe1 119.03(6) . . ?
C40 Si2 C70 115.6(2) . . ?
C40 Si2 C65 112.5(2) . . ?
C70 Si2 C65 99.3(2) . . ?
C40 Si2 Cl2 111.50(15) . . ?
C70 Si2 Cl2 108.76(19) . . ?
C65 Si2 Cl2 108.28(17) . . ?
C40 Si2 Fe2 130.57(15) . . ?
C70 Si2 Fe2 50.04(15) . . ?
C65 Si2 Fe2 49.33(14) . . ?
Cl2 Si2 Fe2 117.86(7) . . ?
C28 Fe1 C33 90.48(17) . . ?
C28 Fe1 C37 110.05(18) . . ?
C33 Fe1 C37 41.53(17) . . ?
C28 Fe1 C29 41.51(16) . . ?
C33 Fe1 C29 112.26(17) . . ?
C37 Fe1 C29 102.79(19) . . ?
C28 Fe1 C32 41.80(17) . . ?
C33 Fe1 C32 109.99(18) . . ?
C37 Fe1 C32 146.60(18) . . ?
C29 Fe1 C32 68.44(19) . . ?
C28 Fe1 C34 111.71(18) . . ?
C33 Fe1 C34 41.67(18) . . ?
C37 Fe1 C34 68.7(2) . . ?
C29 Fe1 C34 149.23(18) . . ?
C32 Fe1 C34 101.8(2) . . ?
C28 Fe1 C35 151.89(19) . . ?
C33 Fe1 C35 69.21(19) . . ?
C37 Fe1 C35 67.7(2) . . ?
C29 Fe1 C35 164.7(2) . . ?
C32 Fe1 C35 126.2(2) . . ?
C34 Fe1 C35 40.37(18) . . ?
C28 Fe1 C36 150.1(2) . . ?
C33 Fe1 C36 69.55(19) . . ?
C37 Fe1 C36 40.62(19) . . ?
C29 Fe1 C36 125.4(2) . . ?
C32 Fe1 C36 165.8(2) . . ?
C34 Fe1 C36 68.0(2) . . ?
C35 Fe1 C36 39.7(2) . . ?
C28 Fe1 C30 69.22(17) . . ?
C33 Fe1 C30 152.29(18) . . ?
C37 Fe1 C30 127.1(2) . . ?
C29 Fe1 C30 40.20(17) . . ?
C32 Fe1 C30 67.51(19) . . ?
C34 Fe1 C30 163.7(2) . . ?
C35 Fe1 C30 135.89(19) . . ?
C36 Fe1 C30 119.9(2) . . ?
C28 Fe1 C31 69.20(17) . . ?
C33 Fe1 C31 149.85(19) . . ?
C37 Fe1 C31 166.3(2) . . ?
C29 Fe1 C31 67.15(19) . . ?
C32 Fe1 C31 40.31(17) . . ?
C34 Fe1 C31 124.8(2) . . ?
C35 Fe1 C31 119.8(2) . . ?
C36 Fe1 C31 137.2(2) . . ?
C30 Fe1 C31 39.26(18) . . ?
C28 Fe1 Si1 45.20(12) . . ?
C33 Fe1 Si1 45.29(12) . . ?
C37 Fe1 Si1 73.78(13) . . ?
C29 Fe1 Si1 75.20(12) . . ?
C32 Fe1 Si1 72.82(13) . . ?
C34 Fe1 Si1 74.03(13) . . ?
C35 Fe1 Si1 111.73(14) . . ?
C36 Fe1 Si1 111.94(15) . . ?
C30 Fe1 Si1 112.37(13) . . ?
C31 Fe1 Si1 110.86(13) . . ?
C65 Fe2 C69 42.6(2) . . ?
C65 Fe2 C70 89.90(19) . . ?
C69 Fe2 C70 110.7(2) . . ?
C65 Fe2 C74 109.5(2) . . ?
C69 Fe2 C74 147.3(2) . . ?
C70 Fe2 C74 41.4(2) . . ?
C65 Fe2 C66 41.46(19) . . ?
C69 Fe2 C66 68.8(2) . . ?
C70 Fe2 C66 111.3(2) . . ?
C74 Fe2 C66 102.0(2) . . ?
C65 Fe2 C73 150.5(3) . . ?
C69 Fe2 C73 164.6(3) . . ?
C70 Fe2 C73 69.5(2) . . ?
C74 Fe2 C73 41.2(2) . . ?
C66 Fe2 C73 126.1(3) . . ?
C65 Fe2 C71 111.3(2) . . ?
C69 Fe2 C71 102.1(3) . . ?
C70 Fe2 C71 41.8(2) . . ?
C74 Fe2 C71 68.8(3) . . ?
C66 Fe2 C71 148.5(2) . . ?
C73 Fe2 C71 67.4(3) . . ?
C65 Fe2 C68 70.3(2) . . ?
C69 Fe2 C68 40.5(2) . . ?
C70 Fe2 C68 150.8(2) . . ?
C74 Fe2 C68 165.5(3) . . ?
C66 Fe2 C68 67.8(2) . . ?
C73 Fe2 C68 136.2(2) . . ?
C71 Fe2 C68 125.4(3) . . ?
C65 Fe2 C72 151.1(3) . . ?
C69 Fe2 C72 125.5(3) . . ?
C70 Fe2 C72 69.4(2) . . ?
C74 Fe2 C72 68.2(3) . . ?
C66 Fe2 C72 165.2(3) . . ?
C73 Fe2 C72 39.4(3) . . ?
C71 Fe2 C72 40.1(2) . . ?
C68 Fe2 C72 119.3(3) . . ?
C65 Fe2 C67 69.7(2) . . ?
C69 Fe2 C67 67.6(2) . . ?
C70 Fe2 C67 151.5(2) . . ?
C74 Fe2 C67 126.2(3) . . ?
C66 Fe2 C67 40.5(2) . . ?
C73 Fe2 C67 119.9(3) . . ?
C71 Fe2 C67 164.5(3) . . ?
C68 Fe2 C67 39.4(2) . . ?
C72 Fe2 C67 136.2(3) . . ?
C65 Fe2 Si2 45.07(13) . . ?
C69 Fe2 Si2 73.68(15) . . ?
C70 Fe2 Si2 44.86(15) . . ?
C74 Fe2 Si2 73.63(17) . . ?
C66 Fe2 Si2 74.97(15) . . ?
C73 Fe2 Si2 111.94(19) . . ?
C71 Fe2 Si2 73.50(16) . . ?
C68 Fe2 Si2 111.84(16) . . ?
C72 Fe2 Si2 111.2(2) . . ?
C67 Fe2 Si2 112.62(16) . . ?
C1 N1 C2 112.3(3) . . ?
C1 N1 C16 125.1(3) . . ?
C2 N1 C16 122.5(3) . . ?
C1 N2 C3 113.5(3) . . ?
C1 N2 C4 122.6(3) . . ?
C3 N2 C4 123.9(3) . . ?
C38 N3 C39 112.4(4) . . ?
C38 N3 C53 124.7(4) . . ?
C39 N3 C53 122.9(3) . . ?
C38 N4 C40 113.6(3) . . ?
C38 N4 C41 120.8(3) . . ?
C40 N4 C41 125.5(4) . . ?
N2 C1 N1 101.9(3) . . ?
C3 C2 N1 108.2(3) . . ?
C2 C3 N2 104.0(3) . . ?
C2 C3 Si1 124.0(3) . . ?
N2 C3 Si1 132.0(3) . . ?
C9 C4 C5 122.7(4) . . ?
C9 C4 N2 118.2(4) . . ?
C5 C4 N2 119.1(4) . . ?
C4 C5 C6 117.0(4) . . ?
C4 C5 C13 121.9(4) . . ?
C6 C5 C13 121.1(4) . . ?
C7 C6 C5 121.1(5) . . ?
C6 C7 C8 121.0(5) . . ?
C7 C8 C9 121.5(5) . . ?
C4 C9 C8 116.8(4) . . ?
C4 C9 C10 122.8(4) . . ?
C8 C9 C10 120.4(4) . . ?
C9 C10 C12 109.8(5) . . ?
C9 C10 C11 114.1(5) . . ?
C12 C10 C11 111.1(5) . . ?
C15 C13 C5 111.9(4) . . ?
C15 C13 C14 110.6(4) . . ?
C5 C13 C14 113.2(5) . . ?
C17 C16 C21 124.1(5) . . ?
C17 C16 N1 118.1(4) . . ?
C21 C16 N1 117.7(5) . . ?
C16 C17 C18 116.7(6) . . ?
C16 C17 C25 122.3(4) . . ?
C18 C17 C25 121.0(6) . . ?
C19 C18 C17 120.3(7) . . ?
C20 C19 C18 121.8(6) . . ?
C19 C20 C21 121.3(7) . . ?
C16 C21 C20 115.7(6) . . ?
C16 C21 C22' 126.8(16) . . ?
C20 C21 C22' 117.4(17) . . ?
C16 C21 C22 120.5(13) . . ?
C20 C21 C22 123.8(14) . . ?
C21 C22 C23 103(2) . . ?
C21 C22 C24 106(3) . . ?
C23 C22 C24 107.7(17) . . ?
C21 C22' C23' 125(3) . . ?
C21 C22' C24' 116(2) . . ?
C23' C22' C24' 107.3(15) . . ?
C17 C25 C26 110.3(5) . . ?
C17 C25 C27 113.5(5) . . ?
C26 C25 C27 109.6(6) . . ?
C29 C28 C32 105.2(4) . . ?
C29 C28 Si1 121.0(3) . . ?
C32 C28 Si1 115.3(3) . . ?
C29 C28 Fe1 69.9(2) . . ?
C32 C28 Fe1 69.9(2) . . ?
Si1 C28 Fe1 85.45(16) . . ?
C30 C29 C28 110.1(4) . . ?
C30 C29 Fe1 72.8(3) . . ?
C28 C29 Fe1 68.6(2) . . ?
C29 C30 C31 107.4(4) . . ?
C29 C30 Fe1 67.0(2) . . ?
C31 C30 Fe1 70.2(3) . . ?
C30 C31 C32 108.2(4) . . ?
C30 C31 Fe1 70.5(3) . . ?
C32 C31 Fe1 67.3(2) . . ?
C28 C32 C31 109.0(4) . . ?
C28 C32 Fe1 68.3(2) . . ?
C31 C32 Fe1 72.4(3) . . ?
C37 C33 C34 105.6(4) . . ?
C37 C33 Si1 117.3(3) . . ?
C34 C33 Si1 117.7(3) . . ?
C37 C33 Fe1 69.4(2) . . ?
C34 C33 Fe1 69.9(2) . . ?
Si1 C33 Fe1 84.83(17) . . ?
C33 C34 C35 108.8(4) . . ?
C33 C34 Fe1 68.5(2) . . ?
C35 C34 Fe1 71.5(3) . . ?
C36 C35 C34 108.7(5) . . ?
C36 C35 Fe1 70.2(3) . . ?
C34 C35 Fe1 68.2(3) . . ?
C35 C36 C37 107.1(4) . . ?
C35 C36 Fe1 70.1(3) . . ?
C37 C36 Fe1 67.5(3) . . ?
C33 C37 C36 109.8(4) . . ?
C33 C37 Fe1 69.0(2) . . ?
C36 C37 Fe1 71.9(3) . . ?
N4 C38 N3 101.6(3) . . ?
C40 C39 N3 108.1(4) . . ?
C39 C40 N4 104.2(4) . . ?
C39 C40 Si2 124.9(3) . . ?
N4 C40 Si2 130.9(3) . . ?
C42 C41 C46 122.8(4) . . ?
C42 C41 N4 118.2(4) . . ?
C46 C41 N4 119.0(4) . . ?
C41 C42 C43 117.2(5) . . ?
C41 C42 C50 122.4(4) . . ?
C43 C42 C50 120.4(4) . . ?
C44 C43 C42 121.1(5) . . ?
C45 C44 C43 120.9(5) . . ?
C44 C45 C46 121.2(5) . . ?
C41 C46 C45 116.9(4) . . ?
C41 C46 C47 121.5(4) . . ?
C45 C46 C47 121.4(4) . . ?
C46 C47 C49 109.2(5) . . ?
C46 C47 C48 113.2(5) . . ?
C49 C47 C48 110.9(5) . . ?
C42 C50 C52 112.8(5) . . ?
C42 C50 C51 109.8(5) . . ?
C52 C50 C51 111.0(5) . . ?
C58 C53 C54 122.9(4) . . ?
C58 C53 N3 118.2(4) . . ?
C54 C53 N3 118.9(4) . . ?
C55 C54 C53 116.2(5) . . ?
C55 C54 C62' 123.1(15) . . ?
C53 C54 C62' 120.3(15) . . ?
C55 C54 C62 121.6(6) . . ?
C53 C54 C62 122.0(6) . . ?
C54 C55 C56 121.8(5) . . ?
C57 C56 C55 120.3(5) . . ?
C56 C57 C58 120.8(5) . . ?
C53 C58 C57 117.8(5) . . ?
C53 C58 C59 121.1(4) . . ?
C57 C58 C59 120.9(4) . . ?
C58 C59 C61 113.1(5) . . ?
C58 C59 C60 110.2(5) . . ?
C61 C59 C60 111.7(6) . . ?
C54 C62 C63 111.3(7) . . ?
C54 C62 C64 114.9(9) . . ?
C63 C62 C64 109.1(8) . . ?
C64' C62' C54 104(2) . . ?
C64' C62' C63' 108(2) . . ?
C54 C62' C63' 112(3) . . ?
C66 C65 C69 104.4(4) . . ?
C66 C65 Si2 120.8(4) . . ?
C69 C65 Si2 115.9(4) . . ?
C66 C65 Fe2 69.8(3) . . ?
C69 C65 Fe2 69.2(3) . . ?
Si2 C65 Fe2 85.60(19) . . ?
C65 C66 C67 110.7(5) . . ?
C65 C66 Fe2 68.8(3) . . ?
C67 C66 Fe2 72.8(3) . . ?
C68 C67 C66 107.4(5) . . ?
C68 C67 Fe2 69.7(3) . . ?
C66 C67 Fe2 66.7(3) . . ?
C69 C68 C67 108.1(5) . . ?
C69 C68 Fe2 67.3(3) . . ?
C67 C68 Fe2 70.9(3) . . ?
C68 C69 C65 109.4(5) . . ?
C68 C69 Fe2 72.2(3) . . ?
C65 C69 Fe2 68.1(3) . . ?
C74 C70 C71 105.1(5) . . ?
C74 C70 Si2 117.8(4) . . ?
C71 C70 Si2 116.9(4) . . ?
C74 C70 Fe2 68.9(3) . . ?
C71 C70 Fe2 69.2(3) . . ?
Si2 C70 Fe2 85.1(2) . . ?
C72 C71 C70 109.7(6) . . ?
C72 C71 Fe2 71.7(4) . . ?
C70 C71 Fe2 69.0(3) . . ?
C73 C72 C71 108.4(6) . . ?
C73 C72 Fe2 70.2(4) . . ?
C71 C72 Fe2 68.2(3) . . ?
C72 C73 C74 107.8(6) . . ?
C72 C73 Fe2 70.4(4) . . ?
C74 C73 Fe2 67.2(3) . . ?
C70 C74 C73 109.0(6) . . ?
C70 C74 Fe2 69.7(3) . . ?
C73 C74 Fe2 71.5(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N2 C1 N1 0.9(4) . . . . ?
C4 N2 C1 N1 179.9(3) . . . . ?
C2 N1 C1 N2 -0.7(4) . . . . ?
C16 N1 C1 N2 175.3(4) . . . . ?
C1 N1 C2 C3 0.3(5) . . . . ?
C16 N1 C2 C3 -175.8(4) . . . . ?
N1 C2 C3 N2 0.3(4) . . . . ?
N1 C2 C3 Si1 -179.6(3) . . . . ?
C1 N2 C3 C2 -0.7(4) . . . . ?
C4 N2 C3 C2 -179.7(3) . . . . ?
C1 N2 C3 Si1 179.1(3) . . . . ?
C4 N2 C3 Si1 0.1(6) . . . . ?
C28 Si1 C3 C2 9.0(4) . . . . ?
C33 Si1 C3 C2 -103.7(4) . . . . ?
Cl1 Si1 C3 C2 130.6(3) . . . . ?
Fe1 Si1 C3 C2 -44.8(4) . . . . ?
C28 Si1 C3 N2 -170.8(3) . . . . ?
C33 Si1 C3 N2 76.5(4) . . . . ?
Cl1 Si1 C3 N2 -49.2(4) . . . . ?
Fe1 Si1 C3 N2 135.4(3) . . . . ?
C1 N2 C4 C9 95.3(5) . . . . ?
C3 N2 C4 C9 -85.8(5) . . . . ?
C1 N2 C4 C5 -84.7(5) . . . . ?
C3 N2 C4 C5 94.2(5) . . . . ?
C9 C4 C5 C6 -1.1(6) . . . . ?
N2 C4 C5 C6 179.0(4) . . . . ?
C9 C4 C5 C13 179.4(4) . . . . ?
N2 C4 C5 C13 -0.6(6) . . . . ?
C4 C5 C6 C7 0.8(7) . . . . ?
C13 C5 C6 C7 -179.6(5) . . . . ?
C5 C6 C7 C8 -0.5(9) . . . . ?
C6 C7 C8 C9 0.4(9) . . . . ?
C5 C4 C9 C8 1.0(7) . . . . ?
N2 C4 C9 C8 -179.0(4) . . . . ?
C5 C4 C9 C10 177.7(4) . . . . ?
N2 C4 C9 C10 -2.3(6) . . . . ?
C7 C8 C9 C4 -0.6(8) . . . . ?
C7 C8 C9 C10 -177.4(5) . . . . ?
C4 C9 C10 C12 -94.2(5) . . . . ?
C8 C9 C10 C12 82.4(6) . . . . ?
C4 C9 C10 C11 140.5(5) . . . . ?
C8 C9 C10 C11 -42.9(7) . . . . ?
C4 C5 C13 C15 90.3(5) . . . . ?
C6 C5 C13 C15 -89.2(6) . . . . ?
C4 C5 C13 C14 -143.9(4) . . . . ?
C6 C5 C13 C14 36.5(6) . . . . ?
C1 N1 C16 C17 -71.8(5) . . . . ?
C2 N1 C16 C17 103.8(5) . . . . ?
C1 N1 C16 C21 111.9(5) . . . . ?
C2 N1 C16 C21 -72.5(5) . . . . ?
C21 C16 C17 C18 -0.3(7) . . . . ?
N1 C16 C17 C18 -176.3(4) . . . . ?
C21 C16 C17 C25 -178.1(4) . . . . ?
N1 C16 C17 C25 5.9(6) . . . . ?
C16 C17 C18 C19 1.1(9) . . . . ?
C25 C17 C18 C19 179.0(6) . . . . ?
C17 C18 C19 C20 -1.8(11) . . . . ?
C18 C19 C20 C21 1.5(12) . . . . ?
C17 C16 C21 C20 0.0(7) . . . . ?
N1 C16 C21 C20 176.1(4) . . . . ?
C17 C16 C21 C22' -178.9(16) . . . . ?
N1 C16 C21 C22' -2.8(17) . . . . ?
C17 C16 C21 C22 178.1(14) . . . . ?
N1 C16 C21 C22 -5.8(14) . . . . ?
C19 C20 C21 C16 -0.6(9) . . . . ?
C19 C20 C21 C22' 178.4(15) . . . . ?
C19 C20 C21 C22 -178.7(15) . . . . ?
C16 C21 C22 C23 115.4(18) . . . . ?
C20 C21 C22 C23 -67(2) . . . . ?
C16 C21 C22 C24 -132(2) . . . . ?
C20 C21 C22 C24 46(3) . . . . ?
C16 C21 C22' C23' 124(3) . . . . ?
C20 C21 C22' C23' -55(3) . . . . ?
C16 C21 C22' C24' -98(4) . . . . ?
C20 C21 C22' C24' 83(4) . . . . ?
C16 C17 C25 C26 101.4(6) . . . . ?
C18 C17 C25 C26 -76.3(7) . . . . ?
C16 C17 C25 C27 -135.2(6) . . . . ?
C18 C17 C25 C27 47.1(8) . . . . ?
C3 Si1 C28 C29 -61.7(4) . . . . ?
C33 Si1 C28 C29 62.0(4) . . . . ?
Cl1 Si1 C28 C29 175.5(3) . . . . ?
Fe1 Si1 C28 C29 63.3(3) . . . . ?
C3 Si1 C28 C32 169.8(3) . . . . ?
C33 Si1 C28 C32 -66.5(3) . . . . ?
Cl1 Si1 C28 C32 47.0(3) . . . . ?
Fe1 Si1 C28 C32 -65.2(3) . . . . ?
C3 Si1 C28 Fe1 -124.95(16) . . . . ?
C33 Si1 C28 Fe1 -1.27(19) . . . . ?
Cl1 Si1 C28 Fe1 112.26(12) . . . . ?
C32 C28 C29 C30 0.2(5) . . . . ?
Si1 C28 C29 C30 -132.6(3) . . . . ?
Fe1 C28 C29 C30 -61.2(3) . . . . ?
C32 C28 C29 Fe1 61.4(3) . . . . ?
Si1 C28 C29 Fe1 -71.4(3) . . . . ?
C28 C29 C30 C31 -0.2(5) . . . . ?
Fe1 C29 C30 C31 -58.8(3) . . . . ?
C28 C29 C30 Fe1 58.6(3) . . . . ?
C29 C30 C31 C32 0.0(5) . . . . ?
Fe1 C30 C31 C32 -56.8(3) . . . . ?
C29 C30 C31 Fe1 56.8(3) . . . . ?
C29 C28 C32 C31 -0.2(5) . . . . ?
Si1 C28 C32 C31 135.7(3) . . . . ?
Fe1 C28 C32 C31 61.2(3) . . . . ?
C29 C28 C32 Fe1 -61.4(3) . . . . ?
Si1 C28 C32 Fe1 74.5(2) . . . . ?
C30 C31 C32 C28 0.1(5) . . . . ?
Fe1 C31 C32 C28 -58.6(3) . . . . ?
C30 C31 C32 Fe1 58.8(3) . . . . ?
C3 Si1 C33 C37 56.7(4) . . . . ?
C28 Si1 C33 C37 -62.4(4) . . . . ?
Cl1 Si1 C33 C37 -176.4(3) . . . . ?
Fe1 Si1 C33 C37 -63.7(3) . . . . ?
C3 Si1 C33 C34 -175.6(3) . . . . ?
C28 Si1 C33 C34 65.3(4) . . . . ?
Cl1 Si1 C33 C34 -48.6(4) . . . . ?
Fe1 Si1 C33 C34 64.0(3) . . . . ?
C3 Si1 C33 Fe1 120.38(17) . . . . ?
C28 Si1 C33 Fe1 1.26(19) . . . . ?
Cl1 Si1 C33 Fe1 -112.67(12) . . . . ?
C37 C33 C34 C35 0.3(5) . . . . ?
Si1 C33 C34 C35 -132.8(4) . . . . ?
Fe1 C33 C34 C35 -60.3(3) . . . . ?
C37 C33 C34 Fe1 60.6(3) . . . . ?
Si1 C33 C34 Fe1 -72.5(3) . . . . ?
C33 C34 C35 C36 -0.1(6) . . . . ?
Fe1 C34 C35 C36 -58.6(4) . . . . ?
C33 C34 C35 Fe1 58.5(3) . . . . ?
C34 C35 C36 C37 -0.1(6) . . . . ?
Fe1 C35 C36 C37 -57.5(3) . . . . ?
C34 C35 C36 Fe1 57.4(3) . . . . ?
C34 C33 C37 C36 -0.3(5) . . . . ?
Si1 C33 C37 C36 133.0(4) . . . . ?
Fe1 C33 C37 C36 60.5(3) . . . . ?
C34 C33 C37 Fe1 -60.9(3) . . . . ?
Si1 C33 C37 Fe1 72.5(3) . . . . ?
C35 C36 C37 C33 0.3(5) . . . . ?
Fe1 C36 C37 C33 -58.8(3) . . . . ?
C35 C36 C37 Fe1 59.1(4) . . . . ?
C40 N4 C38 N3 0.8(5) . . . . ?
C41 N4 C38 N3 -175.8(3) . . . . ?
C39 N3 C38 N4 -0.7(5) . . . . ?
C53 N3 C38 N4 -179.1(4) . . . . ?
C38 N3 C39 C40 0.4(5) . . . . ?
C53 N3 C39 C40 178.9(4) . . . . ?
N3 C39 C40 N4 0.1(5) . . . . ?
N3 C39 C40 Si2 179.0(3) . . . . ?
C38 N4 C40 C39 -0.5(5) . . . . ?
C41 N4 C40 C39 175.8(4) . . . . ?
C38 N4 C40 Si2 -179.4(3) . . . . ?
C41 N4 C40 Si2 -3.1(6) . . . . ?
C70 Si2 C40 C39 -105.5(4) . . . . ?
C65 Si2 C40 C39 7.7(5) . . . . ?
Cl2 Si2 C40 C39 129.6(4) . . . . ?
Fe2 Si2 C40 C39 -47.4(5) . . . . ?
C70 Si2 C40 N4 73.1(5) . . . . ?
C65 Si2 C40 N4 -173.7(4) . . . . ?
Cl2 Si2 C40 N4 -51.8(4) . . . . ?
Fe2 Si2 C40 N4 131.3(3) . . . . ?
C38 N4 C41 C42 84.4(5) . . . . ?
C40 N4 C41 C42 -91.7(5) . . . . ?
C38 N4 C41 C46 -94.3(5) . . . . ?
C40 N4 C41 C46 89.6(5) . . . . ?
C46 C41 C42 C43 -0.5(7) . . . . ?
N4 C41 C42 C43 -179.1(4) . . . . ?
C46 C41 C42 C50 177.0(5) . . . . ?
N4 C41 C42 C50 -1.6(7) . . . . ?
C41 C42 C43 C44 -0.2(8) . . . . ?
C50 C42 C43 C44 -177.8(5) . . . . ?
C42 C43 C44 C45 0.4(9) . . . . ?
C43 C44 C45 C46 0.2(9) . . . . ?
C42 C41 C46 C45 1.0(7) . . . . ?
N4 C41 C46 C45 179.6(4) . . . . ?
C42 C41 C46 C47 -175.4(5) . . . . ?
N4 C41 C46 C47 3.2(7) . . . . ?
C44 C45 C46 C41 -0.8(8) . . . . ?
C44 C45 C46 C47 175.6(5) . . . . ?
C41 C46 C47 C49 86.2(6) . . . . ?
C45 C46 C47 C49 -90.0(6) . . . . ?
C41 C46 C47 C48 -149.7(5) . . . . ?
C45 C46 C47 C48 34.1(7) . . . . ?
C41 C42 C50 C52 133.1(5) . . . . ?
C43 C42 C50 C52 -49.4(7) . . . . ?
C41 C42 C50 C51 -102.5(6) . . . . ?
C43 C42 C50 C51 74.9(6) . . . . ?
C38 N3 C53 C58 108.0(5) . . . . ?
C39 N3 C53 C58 -70.2(5) . . . . ?
C38 N3 C53 C54 -75.1(5) . . . . ?
C39 N3 C53 C54 106.7(5) . . . . ?
C58 C53 C54 C55 2.3(6) . . . . ?
N3 C53 C54 C55 -174.5(4) . . . . ?
C58 C53 C54 C62' 175.3(14) . . . . ?
N3 C53 C54 C62' -1.5(15) . . . . ?
C58 C53 C54 C62 -174.1(6) . . . . ?
N3 C53 C54 C62 9.2(7) . . . . ?
C53 C54 C55 C56 1.2(7) . . . . ?
C62' C54 C55 C56 -171.6(15) . . . . ?
C62 C54 C55 C56 177.5(6) . . . . ?
C54 C55 C56 C57 -2.9(8) . . . . ?
C55 C56 C57 C58 1.3(8) . . . . ?
C54 C53 C58 C57 -3.9(6) . . . . ?
N3 C53 C58 C57 172.9(4) . . . . ?
C54 C53 C58 C59 172.3(4) . . . . ?
N3 C53 C58 C59 -10.9(6) . . . . ?
C56 C57 C58 C53 2.0(7) . . . . ?
C56 C57 C58 C59 -174.2(5) . . . . ?
C53 C58 C59 C61 134.9(6) . . . . ?
C57 C58 C59 C61 -49.0(7) . . . . ?
C53 C58 C59 C60 -99.3(6) . . . . ?
C57 C58 C59 C60 76.8(6) . . . . ?
C55 C54 C62 C63 94.8(11) . . . . ?
C53 C54 C62 C63 -89.1(10) . . . . ?
C55 C54 C62 C64 -29.8(12) . . . . ?
C53 C54 C62 C64 146.3(9) . . . . ?
C55 C54 C62' C64' -82(3) . . . . ?
C53 C54 C62' C64' 105(3) . . . . ?
C55 C54 C62' C63' 34(4) . . . . ?
C53 C54 C62' C63' -138(3) . . . . ?
C40 Si2 C65 C66 -61.6(4) . . . . ?
C70 Si2 C65 C66 61.3(4) . . . . ?
Cl2 Si2 C65 C66 174.7(4) . . . . ?
Fe2 Si2 C65 C66 63.3(4) . . . . ?
C40 Si2 C65 C69 170.8(4) . . . . ?
C70 Si2 C65 C69 -66.4(4) . . . . ?
Cl2 Si2 C65 C69 47.0(4) . . . . ?
Fe2 Si2 C65 C69 -64.4(3) . . . . ?
C40 Si2 C65 Fe2 -124.88(19) . . . . ?
C70 Si2 C65 Fe2 -2.0(2) . . . . ?
Cl2 Si2 C65 Fe2 111.41(14) . . . . ?
C69 C65 C66 C67 0.1(6) . . . . ?
Si2 C65 C66 C67 -132.6(4) . . . . ?
Fe2 C65 C66 C67 -60.9(4) . . . . ?
C69 C65 C66 Fe2 61.0(3) . . . . ?
Si2 C65 C66 Fe2 -71.6(3) . . . . ?
C65 C66 C67 C68 0.6(6) . . . . ?
Fe2 C66 C67 C68 -57.9(4) . . . . ?
C65 C66 C67 Fe2 58.5(4) . . . . ?
C66 C67 C68 C69 -1.1(7) . . . . ?
Fe2 C67 C68 C69 -57.1(4) . . . . ?
C66 C67 C68 Fe2 56.1(4) . . . . ?
C67 C68 C69 C65 1.2(6) . . . . ?
Fe2 C68 C69 C65 -58.1(3) . . . . ?
C67 C68 C69 Fe2 59.3(4) . . . . ?
C66 C65 C69 C68 -0.8(6) . . . . ?
Si2 C65 C69 C68 134.6(4) . . . . ?
Fe2 C65 C69 C68 60.6(4) . . . . ?
C66 C65 C69 Fe2 -61.4(3) . . . . ?
Si2 C65 C69 Fe2 74.0(3) . . . . ?
C40 Si2 C70 C74 59.6(5) . . . . ?
C65 Si2 C70 C74 -61.0(4) . . . . ?
Cl2 Si2 C70 C74 -174.1(4) . . . . ?
Fe2 Si2 C70 C74 -63.0(4) . . . . ?
C40 Si2 C70 C71 -173.7(4) . . . . ?
C65 Si2 C70 C71 65.7(5) . . . . ?
Cl2 Si2 C70 C71 -47.4(5) . . . . ?
Fe2 Si2 C70 C71 63.7(4) . . . . ?
C40 Si2 C70 Fe2 122.6(2) . . . . ?
C65 Si2 C70 Fe2 2.0(2) . . . . ?
Cl2 Si2 C70 Fe2 -111.06(16) . . . . ?
C74 C70 C71 C72 -0.4(6) . . . . ?
Si2 C70 C71 C72 -133.2(5) . . . . ?
Fe2 C70 C71 C72 -60.3(4) . . . . ?
C74 C70 C71 Fe2 59.9(3) . . . . ?
Si2 C70 C71 Fe2 -72.8(3) . . . . ?
C70 C71 C72 C73 -0.2(7) . . . . ?
Fe2 C71 C72 C73 -58.9(5) . . . . ?
C70 C71 C72 Fe2 58.7(4) . . . . ?
C71 C72 C73 C74 0.7(8) . . . . ?
Fe2 C72 C73 C74 -56.9(4) . . . . ?
C71 C72 C73 Fe2 57.6(4) . . . . ?
C71 C70 C74 C73 0.9(6) . . . . ?
Si2 C70 C74 C73 133.1(4) . . . . ?
Fe2 C70 C74 C73 61.0(4) . . . . ?
C71 C70 C74 Fe2 -60.1(3) . . . . ?
Si2 C70 C74 Fe2 72.1(3) . . . . ?
C72 C73 C74 C70 -1.0(7) . . . . ?
Fe2 C73 C74 C70 -59.8(4) . . . . ?
C72 C73 C74 Fe2 58.8(5) . . . . ?

_refine_diff_density_max         0.469
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.063

