# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

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

data_2a
_database_code_depnum_ccdc_archive 'CCDC 1422335'
_audit_update_record             
;
2015-09-04 deposited with the CCDC.
2015-10-22 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         'C30 H49 B Fe N4 O2 Si2'
_chemical_formula_sum            'C30 H49 B Fe N4 O2 Si2'
_chemical_formula_weight         620.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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                   16.807(7)
_cell_length_b                   12.849(6)
_cell_length_c                   17.795(8)
_cell_angle_alpha                90
_cell_angle_beta                 114.070(6)
_cell_angle_gamma                90
_cell_volume                     3509(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.528
_shelx_estimated_absorpt_T_min   0.816
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5565
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2012/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            32117
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.405
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7177
_reflns_number_gt                5839
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.27B (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.27B (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0336P)²+1.8252P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   iterative
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7177
_refine_ls_number_parameters     376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0856
_refine_ls_wR_factor_gt          0.0796
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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 0.19942(3) 0.20202(4) 0.21890(3) 0.02211(12) Uani 1 1 d . . . . .
C1 C 0.19289(11) 0.20917(13) 0.31990(11) 0.0159(4) Uani 1 1 d . . . . .
B1 B 0.13479(12) 0.18888(15) 0.37130(12) 0.0153(4) Uani 1 1 d . . . . .
Si2 Si 0.35073(3) 0.19973(4) 0.48080(3) 0.01927(11) Uani 1 1 d . . . . .
C2 C 0.23848(11) 0.19600(13) 0.39961(11) 0.0155(3) Uani 1 1 d . . . . .
C3 C 0.12887(13) 0.30177(17) 0.14587(12) 0.0311(5) Uani 1 1 d . . . . .
H3A H 0.1498 0.3715 0.1671 0.047 Uiso 1 1 calc R U . . .
H3B H 0.0687 0.2934 0.1401 0.047 Uiso 1 1 calc R U . . .
H3C H 0.1310 0.2928 0.0921 0.047 Uiso 1 1 calc R U . . .
C4 C 0.1586(2) 0.06895(18) 0.17856(15) 0.0579(8) Uani 1 1 d . . . . .
H4A H 0.0992 0.0603 0.1748 0.087 Uiso 1 1 calc R U . . .
H4B H 0.1966 0.0164 0.2159 0.087 Uiso 1 1 calc R U . . .
H4C H 0.1587 0.0605 0.1238 0.087 Uiso 1 1 calc R U . . .
C5 C 0.31370(15) 0.2192(2) 0.22900(15) 0.0455(6) Uani 1 1 d . . . . .
H5A H 0.3512 0.1664 0.2665 0.068 Uiso 1 1 calc R U . . .
H5B H 0.3346 0.2887 0.2509 0.068 Uiso 1 1 calc R U . . .
H5C H 0.3153 0.2116 0.1748 0.068 Uiso 1 1 calc R U . . .
C6 C 0.34767(16) 0.17328(19) 0.58317(13) 0.0418(6) Uani 1 1 d . . . . .
H6A H 0.3219 0.1046 0.5822 0.063 Uiso 1 1 calc R U . . .
H6B H 0.3124 0.2266 0.5946 0.063 Uiso 1 1 calc R U . . .
H6C H 0.4071 0.1748 0.6262 0.063 Uiso 1 1 calc R U . . .
C7 C 0.39535(13) 0.33300(16) 0.48120(14) 0.0331(5) Uani 1 1 d . . . . .
H7A H 0.3571 0.3847 0.4900 0.050 Uiso 1 1 calc R U . . .
H7B H 0.3985 0.3462 0.4282 0.050 Uiso 1 1 calc R U . . .
H7C H 0.4538 0.3381 0.5255 0.050 Uiso 1 1 calc R U . . .
C8 C 0.42054(13) 0.10182(18) 0.45961(14) 0.0396(6) Uani 1 1 d . . . . .
H8A H 0.4195 0.1143 0.4049 0.059 Uiso 1 1 calc R U . . .
H8B H 0.3984 0.0318 0.4616 0.059 Uiso 1 1 calc R U . . .
H8C H 0.4805 0.1078 0.5012 0.059 Uiso 1 1 calc R U . . .
N11 N 0.11775(9) -0.01694(11) 0.37353(9) 0.0165(3) Uani 1 1 d . . . . .
C11 C 0.08450(11) 0.08044(13) 0.35557(10) 0.0148(3) Uani 1 1 d . . . . .
N12 N -0.00302(9) 0.06620(11) 0.31386(9) 0.0180(3) Uani 1 1 d . . . . .
C12 C 0.05236(12) -0.09055(14) 0.34278(11) 0.0217(4) Uani 1 1 d . . . . .
H12 H 0.0595 -0.1640 0.3469 0.026 Uiso 1 1 calc R U . . .
N13 N 0.05167(9) 0.27034(11) 0.45414(9) 0.0184(3) Uani 1 1 d . . . . .
C13 C -0.02326(12) -0.03862(14) 0.30591(11) 0.0234(4) Uani 1 1 d . . . . .
H13 H -0.0797 -0.0683 0.2795 0.028 Uiso 1 1 calc R U . . .
N14 N 0.07941(10) 0.38181(11) 0.37756(10) 0.0210(3) Uani 1 1 d . . . . .
C14 C 0.21002(11) -0.04243(14) 0.41863(12) 0.0220(4) Uani 1 1 d . . . . .
H14A H 0.2356 0.0034 0.4666 0.033 Uiso 1 1 calc R U . . .
H14B H 0.2406 -0.0327 0.3825 0.033 Uiso 1 1 calc R U . . .
H14C H 0.2157 -0.1150 0.4370 0.033 Uiso 1 1 calc R U . . .
C15 C -0.06745(12) 0.14918(15) 0.27892(12) 0.0256(4) Uani 1 1 d . . . . .
H15A H -0.0418 0.2057 0.2592 0.038 Uiso 1 1 calc R U . . .
H15B H -0.0852 0.1760 0.3213 0.038 Uiso 1 1 calc R U . . .
H15C H -0.1185 0.1214 0.2329 0.038 Uiso 1 1 calc R U . . .
C16 C 0.08882(11) 0.27966(13) 0.39935(11) 0.0167(4) Uani 1 1 d . . . . .
C17 C 0.01899(12) 0.36461(15) 0.46516(13) 0.0271(4) Uani 1 1 d . . . . .
H17 H -0.0105 0.3777 0.4998 0.033 Uiso 1 1 calc R U . . .
C18 C 0.03654(12) 0.43474(15) 0.41787(13) 0.0271(4) Uani 1 1 d . . . . .
H18 H 0.0223 0.5067 0.4131 0.033 Uiso 1 1 calc R U . . .
C19 C 0.04965(12) 0.17490(14) 0.49886(11) 0.0236(4) Uani 1 1 d . . . . .
H19A H 0.1058 0.1390 0.5165 0.035 Uiso 1 1 calc R U . . .
H19B H 0.0032 0.1291 0.4627 0.035 Uiso 1 1 calc R U . . .
H19C H 0.0386 0.1929 0.5473 0.035 Uiso 1 1 calc R U . . .
C20 C 0.10779(15) 0.43193(16) 0.31883(14) 0.0336(5) Uani 1 1 d . . . . .
H20A H 0.0703 0.4093 0.2629 0.050 Uiso 1 1 calc R U . . .
H20B H 0.1683 0.4124 0.3315 0.050 Uiso 1 1 calc R U . . .
H20C H 0.1038 0.5077 0.3228 0.050 Uiso 1 1 calc R U . . .
Fe21 Fe 0.77125(2) 0.25671(2) 0.40730(2) 0.01774(8) Uani 1 1 d . . . . .
C21 C 0.63837(12) 0.25072(15) 0.32212(13) 0.0270(4) Uani 1 1 d . . . . .
C22 C 0.69336(12) 0.26918(14) 0.27948(11) 0.0221(4) Uani 1 1 d . . . . .
C23 C 0.74049(11) 0.36288(14) 0.30927(11) 0.0194(4) Uani 1 1 d . . . . .
C24 C 0.71549(12) 0.40300(14) 0.37167(11) 0.0223(4) Uani 1 1 d . . . . .
C25 C 0.65111(12) 0.33333(16) 0.37865(12) 0.0283(5) Uani 1 1 d . . . . .
C26 C 0.57499(14) 0.16188(19) 0.30407(16) 0.0443(6) Uani 1 1 d . . . . .
H26A H 0.5620 0.1489 0.3522 0.066 Uiso 1 1 calc R U . . .
H26B H 0.6006 0.0993 0.2915 0.066 Uiso 1 1 calc R U . . .
H26C H 0.5210 0.1796 0.2567 0.066 Uiso 1 1 calc R U . . .
C27 C 0.69543(14) 0.20401(16) 0.20973(13) 0.0331(5) Uani 1 1 d . . . . .
H27A H 0.7323 0.2381 0.1863 0.050 Uiso 1 1 calc R U . . .
H27B H 0.6362 0.1966 0.1671 0.050 Uiso 1 1 calc R U . . .
H27C H 0.7192 0.1351 0.2305 0.050 Uiso 1 1 calc R U . . .
C28 C 0.80071(13) 0.41316(16) 0.27613(13) 0.0296(5) Uani 1 1 d . . . . .
H28A H 0.8326 0.3591 0.2609 0.044 Uiso 1 1 calc R U . . .
H28B H 0.8422 0.4582 0.3184 0.044 Uiso 1 1 calc R U . . .
H28C H 0.7665 0.4548 0.2275 0.044 Uiso 1 1 calc R U . . .
C29 C 0.74746(15) 0.50176(16) 0.41994(13) 0.0361(5) Uani 1 1 d . . . . .
H29A H 0.8034 0.5217 0.4191 0.054 Uiso 1 1 calc R U . . .
H29B H 0.7550 0.4906 0.4769 0.054 Uiso 1 1 calc R U . . .
H29C H 0.7048 0.5574 0.3952 0.054 Uiso 1 1 calc R U . . .
C30 C 0.60100(16) 0.3518(2) 0.43080(16) 0.0499(7) Uani 1 1 d . . . . .
H30A H 0.5514 0.3976 0.4014 0.075 Uiso 1 1 calc R U . . .
H30B H 0.6392 0.3845 0.4828 0.075 Uiso 1 1 calc R U . . .
H30C H 0.5797 0.2852 0.4422 0.075 Uiso 1 1 calc R U . . .
O31 O 0.84169(9) 0.04754(10) 0.41714(9) 0.0311(3) Uani 1 1 d . . . . .
C31 C 0.81297(11) 0.13257(15) 0.41348(11) 0.0217(4) Uani 1 1 d . . . . .
O32 O 0.89611(9) 0.31878(10) 0.56984(8) 0.0247(3) Uani 1 1 d . . . . .
C32 C 0.84511(12) 0.29092(14) 0.50392(12) 0.0201(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C1 1.8471(19) . ?
Si1 C3 1.866(2) . ?
Si1 C5 1.868(2) . ?
Si1 C4 1.873(2) . ?
C1 C2 1.320(3) . ?
C1 B1 1.608(2) . ?
B1 C16 1.588(3) . ?
B1 C11 1.594(3) . ?
B1 C2 1.607(3) . ?
Si2 C2 1.8507(19) . ?
Si2 C8 1.861(2) . ?
Si2 C7 1.868(2) . ?
Si2 C6 1.874(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N11 C11 1.354(2) . ?
N11 C12 1.383(2) . ?
N11 C14 1.463(2) . ?
C11 N12 1.363(2) . ?
N12 C13 1.382(2) . ?
N12 C15 1.465(2) . ?
C12 C13 1.346(3) . ?
C12 H12 0.9500 . ?
N13 C16 1.361(2) . ?
N13 C17 1.377(2) . ?
N13 C19 1.470(2) . ?
C13 H13 0.9500 . ?
N14 C16 1.359(2) . ?
N14 C18 1.385(2) . ?
N14 C20 1.463(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 C18 1.345(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
Fe21 C32 1.717(2) . ?
Fe21 C31 1.728(2) . ?
Fe21 C24 2.0806(19) . ?
Fe21 C23 2.1062(19) . ?
Fe21 C25 2.1134(19) . ?
Fe21 C22 2.118(2) . ?
Fe21 C21 2.128(2) . ?
C21 C25 1.417(3) . ?
C21 C22 1.435(3) . ?
C21 C26 1.504(3) . ?
C22 C23 1.420(3) . ?
C22 C27 1.509(3) . ?
C23 C24 1.434(2) . ?
C23 C28 1.509(3) . ?
C24 C25 1.448(3) . ?
C24 C29 1.503(3) . ?
C25 C30 1.505(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O31 C31 1.186(2) . ?
O32 C32 1.191(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Si1 C3 111.74(9) . . ?
C1 Si1 C5 111.56(10) . . ?
C3 Si1 C5 108.80(10) . . ?
C1 Si1 C4 105.10(9) . . ?
C3 Si1 C4 109.32(12) . . ?
C5 Si1 C4 110.27(13) . . ?
C2 C1 B1 65.73(12) . . ?
C2 C1 Si1 143.19(14) . . ?
B1 C1 Si1 146.73(13) . . ?
C16 B1 C11 113.97(14) . . ?
C16 B1 C2 117.65(15) . . ?
C11 B1 C2 122.29(14) . . ?
C16 B1 C1 123.08(15) . . ?
C11 B1 C1 116.31(14) . . ?
C2 B1 C1 48.45(10) . . ?
C2 Si2 C8 110.52(9) . . ?
C2 Si2 C7 107.85(9) . . ?
C8 Si2 C7 109.59(11) . . ?
C2 Si2 C6 109.31(10) . . ?
C8 Si2 C6 110.11(12) . . ?
C7 Si2 C6 109.42(10) . . ?
C1 C2 B1 65.81(12) . . ?
C1 C2 Si2 142.75(13) . . ?
B1 C2 Si2 151.15(13) . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 N11 C12 110.71(15) . . ?
C11 N11 C14 125.40(14) . . ?
C12 N11 C14 123.88(15) . . ?
N11 C11 N12 104.74(14) . . ?
N11 C11 B1 128.89(15) . . ?
N12 C11 B1 126.17(15) . . ?
C11 N12 C13 110.64(14) . . ?
C11 N12 C15 125.46(15) . . ?
C13 N12 C15 123.86(15) . . ?
C13 C12 N11 107.10(16) . . ?
C13 C12 H12 126.5 . . ?
N11 C12 H12 126.5 . . ?
C16 N13 C17 110.55(15) . . ?
C16 N13 C19 125.46(14) . . ?
C17 N13 C19 123.94(15) . . ?
C12 C13 N12 106.81(16) . . ?
C12 C13 H13 126.6 . . ?
N12 C13 H13 126.6 . . ?
C16 N14 C18 110.56(15) . . ?
C16 N14 C20 126.49(15) . . ?
C18 N14 C20 122.94(16) . . ?
N11 C14 H14A 109.5 . . ?
N11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N12 C15 H15A 109.5 . . ?
N12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N14 C16 N13 104.79(14) . . ?
N14 C16 B1 129.39(15) . . ?
N13 C16 B1 125.80(15) . . ?
C18 C17 N13 107.35(16) . . ?
C18 C17 H17 126.3 . . ?
N13 C17 H17 126.3 . . ?
C17 C18 N14 106.75(17) . . ?
C17 C18 H18 126.6 . . ?
N14 C18 H18 126.6 . . ?
N13 C19 H19A 109.5 . . ?
N13 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N13 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N14 C20 H20A 109.5 . . ?
N14 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N14 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C32 Fe21 C31 93.66(8) . . ?
C32 Fe21 C24 97.22(8) . . ?
C31 Fe21 C24 166.93(8) . . ?
C32 Fe21 C23 119.76(8) . . ?
C31 Fe21 C23 127.36(8) . . ?
C24 Fe21 C23 40.05(7) . . ?
C32 Fe21 C25 110.59(9) . . ?
C31 Fe21 C25 140.22(8) . . ?
C24 Fe21 C25 40.39(8) . . ?
C23 Fe21 C25 67.10(7) . . ?
C32 Fe21 C22 159.03(8) . . ?
C31 Fe21 C22 101.26(8) . . ?
C24 Fe21 C22 66.42(7) . . ?
C23 Fe21 C22 39.28(7) . . ?
C25 Fe21 C22 66.07(7) . . ?
C32 Fe21 C21 147.39(8) . . ?
C31 Fe21 C21 107.02(8) . . ?
C24 Fe21 C21 66.69(8) . . ?
C23 Fe21 C21 66.53(7) . . ?
C25 Fe21 C21 39.04(8) . . ?
C22 Fe21 C21 39.50(7) . . ?
C25 C21 C22 107.94(17) . . ?
C25 C21 C26 127.51(19) . . ?
C22 C21 C26 124.4(2) . . ?
C25 C21 Fe21 69.91(11) . . ?
C22 C21 Fe21 69.85(11) . . ?
C26 C21 Fe21 128.73(14) . . ?
C23 C22 C21 108.93(17) . . ?
C23 C22 C27 125.52(17) . . ?
C21 C22 C27 125.38(18) . . ?
C23 C22 Fe21 69.93(10) . . ?
C21 C22 Fe21 70.65(11) . . ?
C27 C22 Fe21 129.03(13) . . ?
C22 C23 C24 107.40(16) . . ?
C22 C23 C28 125.33(17) . . ?
C24 C23 C28 127.15(17) . . ?
C22 C23 Fe21 70.80(10) . . ?
C24 C23 Fe21 69.02(10) . . ?
C28 C23 Fe21 128.60(13) . . ?
C23 C24 C25 108.02(17) . . ?
C23 C24 C29 126.63(18) . . ?
C25 C24 C29 125.32(18) . . ?
C23 C24 Fe21 70.94(10) . . ?
C25 C24 Fe21 71.02(11) . . ?
C29 C24 Fe21 125.23(13) . . ?
C21 C25 C24 107.70(16) . . ?
C21 C25 C30 126.5(2) . . ?
C24 C25 C30 125.5(2) . . ?
C21 C25 Fe21 71.05(11) . . ?
C24 C25 Fe21 68.59(10) . . ?
C30 C25 Fe21 130.13(15) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O31 C31 Fe21 179.46(17) . . ?
O32 C32 Fe21 177.30(15) . . ?

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 C1 C2 -146.8(2) . . . . ?
C5 Si1 C1 C2 -24.8(3) . . . . ?
C4 Si1 C1 C2 94.7(2) . . . . ?
C3 Si1 C1 B1 71.3(2) . . . . ?
C5 Si1 C1 B1 -166.6(2) . . . . ?
C4 Si1 C1 B1 -47.1(3) . . . . ?
C2 C1 B1 C16 99.37(19) . . . . ?
Si1 C1 B1 C16 -104.6(2) . . . . ?
C2 C1 B1 C11 -110.99(17) . . . . ?
Si1 C1 B1 C11 45.1(3) . . . . ?
Si1 C1 B1 C2 156.1(3) . . . . ?
Si1 C1 C2 B1 -158.2(2) . . . . ?
B1 C1 C2 Si2 -174.6(2) . . . . ?
Si1 C1 C2 Si2 27.2(4) . . . . ?
C16 B1 C2 C1 -111.04(17) . . . . ?
C11 B1 C2 C1 98.08(18) . . . . ?
C16 B1 C2 Si2 62.2(3) . . . . ?
C11 B1 C2 Si2 -88.7(3) . . . . ?
C1 B1 C2 Si2 173.3(3) . . . . ?
C8 Si2 C2 C1 -61.3(2) . . . . ?
C7 Si2 C2 C1 58.5(2) . . . . ?
C6 Si2 C2 C1 177.4(2) . . . . ?
C8 Si2 C2 B1 128.9(3) . . . . ?
C7 Si2 C2 B1 -111.3(3) . . . . ?
C6 Si2 C2 B1 7.5(3) . . . . ?
C12 N11 C11 N12 0.69(18) . . . . ?
C14 N11 C11 N12 -179.75(15) . . . . ?
C12 N11 C11 B1 -174.27(16) . . . . ?
C14 N11 C11 B1 5.3(3) . . . . ?
C16 B1 C11 N11 -141.46(17) . . . . ?
C2 B1 C11 N11 10.4(3) . . . . ?
C1 B1 C11 N11 66.1(2) . . . . ?
C16 B1 C11 N12 44.6(2) . . . . ?
C2 B1 C11 N12 -163.56(16) . . . . ?
C1 B1 C11 N12 -107.81(19) . . . . ?
N11 C11 N12 C13 -0.31(18) . . . . ?
B1 C11 N12 C13 174.83(15) . . . . ?
N11 C11 N12 C15 -178.04(15) . . . . ?
B1 C11 N12 C15 -2.9(3) . . . . ?
C11 N11 C12 C13 -0.8(2) . . . . ?
C14 N11 C12 C13 179.61(16) . . . . ?
N11 C12 C13 N12 0.6(2) . . . . ?
C11 N12 C13 C12 -0.2(2) . . . . ?
C15 N12 C13 C12 177.59(16) . . . . ?
C18 N14 C16 N13 -0.4(2) . . . . ?
C20 N14 C16 N13 -179.19(18) . . . . ?
C18 N14 C16 B1 -178.68(17) . . . . ?
C20 N14 C16 B1 2.5(3) . . . . ?
C17 N13 C16 N14 0.75(19) . . . . ?
C19 N13 C16 N14 -176.60(16) . . . . ?
C17 N13 C16 B1 179.11(16) . . . . ?
C19 N13 C16 B1 1.8(3) . . . . ?
C11 B1 C16 N14 -140.43(18) . . . . ?
C2 B1 C16 N14 66.3(2) . . . . ?
C1 B1 C16 N14 9.8(3) . . . . ?
C11 B1 C16 N13 41.6(2) . . . . ?
C2 B1 C16 N13 -111.62(19) . . . . ?
C1 B1 C16 N13 -168.10(16) . . . . ?
C16 N13 C17 C18 -0.8(2) . . . . ?
C19 N13 C17 C18 176.56(17) . . . . ?
N13 C17 C18 N14 0.6(2) . . . . ?
C16 N14 C18 C17 -0.1(2) . . . . ?
C20 N14 C18 C17 178.74(18) . . . . ?
C25 C21 C22 C23 0.1(2) . . . . ?
C26 C21 C22 C23 176.52(17) . . . . ?
Fe21 C21 C22 C23 -59.67(12) . . . . ?
C25 C21 C22 C27 -175.52(17) . . . . ?
C26 C21 C22 C27 0.9(3) . . . . ?
Fe21 C21 C22 C27 124.70(18) . . . . ?
C25 C21 C22 Fe21 59.78(13) . . . . ?
C26 C21 C22 Fe21 -123.81(19) . . . . ?
C21 C22 C23 C24 0.5(2) . . . . ?
C27 C22 C23 C24 176.17(17) . . . . ?
Fe21 C22 C23 C24 -59.57(12) . . . . ?
C21 C22 C23 C28 -175.62(17) . . . . ?
C27 C22 C23 C28 0.0(3) . . . . ?
Fe21 C22 C23 C28 124.26(18) . . . . ?
C21 C22 C23 Fe21 60.11(13) . . . . ?
C27 C22 C23 Fe21 -124.26(18) . . . . ?
C22 C23 C24 C25 -0.99(19) . . . . ?
C28 C23 C24 C25 175.09(17) . . . . ?
Fe21 C23 C24 C25 -61.69(13) . . . . ?
C22 C23 C24 C29 -179.05(17) . . . . ?
C28 C23 C24 C29 -3.0(3) . . . . ?
Fe21 C23 C24 C29 120.24(19) . . . . ?
C22 C23 C24 Fe21 60.70(12) . . . . ?
C28 C23 C24 Fe21 -123.22(18) . . . . ?
C22 C21 C25 C24 -0.7(2) . . . . ?
C26 C21 C25 C24 -176.99(18) . . . . ?
Fe21 C21 C25 C24 59.02(13) . . . . ?
C22 C21 C25 C30 173.85(19) . . . . ?
C26 C21 C25 C30 -2.4(3) . . . . ?
Fe21 C21 C25 C30 -126.4(2) . . . . ?
C22 C21 C25 Fe21 -59.74(13) . . . . ?
C26 C21 C25 Fe21 124.0(2) . . . . ?
C23 C24 C25 C21 1.1(2) . . . . ?
C29 C24 C25 C21 179.16(17) . . . . ?
Fe21 C24 C25 C21 -60.57(13) . . . . ?
C23 C24 C25 C30 -173.57(19) . . . . ?
C29 C24 C25 C30 4.5(3) . . . . ?
Fe21 C24 C25 C30 124.8(2) . . . . ?
C23 C24 C25 Fe21 61.63(12) . . . . ?
C29 C24 C25 Fe21 -120.27(18) . . . . ?

_refine_diff_density_max         0.372
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.051



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

data_2b
_database_code_depnum_ccdc_archive 'CCDC 1422336'
_audit_update_record             
;
2015-09-04 deposited with the CCDC.
2015-10-22 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         'C34 H57 B Fe N4 O2 Si2'
_chemical_formula_sum            'C34 H57 B Fe N4 O2 Si2'
_chemical_formula_weight         676.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.5605(6)
_cell_length_b                   17.2867(10)
_cell_length_c                   20.8645(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.455(2)
_cell_angle_gamma                90
_cell_volume                     3757.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9722
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      26.76

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.499
_shelx_estimated_absorpt_T_min   0.754
_shelx_estimated_absorpt_T_max   0.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6660
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SadAbs 2012/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            72163
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.955
_diffrn_reflns_theta_max         26.775
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8021
_reflns_number_gt                7252
_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       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.27B (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.27B (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0368P)²+2.1148P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   iterative
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8021
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0774
_refine_ls_wR_factor_gt          0.0747
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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
Fe1 Fe 0.20011(2) 0.44944(2) 0.20097(2) 0.01243(6) Uani 1 1 d . . . . .
Si1 Si 0.61780(4) 0.29654(2) 0.61927(2) 0.01624(9) Uani 1 1 d . . . . .
N1 N 0.63113(10) 0.27442(6) 0.41162(5) 0.0147(2) Uani 1 1 d . . . . .
C1I C 0.48233(13) 0.29461(7) 0.55075(6) 0.0153(3) Uani 1 1 d . . . . .
B1 B 0.43993(14) 0.26880(8) 0.47648(7) 0.0142(3) Uani 1 1 d . . . . .
Si2 Si 0.21920(4) 0.36400(2) 0.54219(2) 0.01724(9) Uani 1 1 d . . . . .
N2 N 0.50562(11) 0.37215(6) 0.39184(5) 0.0147(2) Uani 1 1 d . . . . .
C2 C 0.36873(13) 0.32076(8) 0.52326(6) 0.0158(3) Uani 1 1 d . . . . .
N3 N 0.36442(10) 0.15430(6) 0.39471(5) 0.0141(2) Uani 1 1 d . . . . .
C3 C 0.75360(15) 0.34244(10) 0.58570(8) 0.0290(3) Uani 1 1 d . . . . .
H3A H 0.7654 0.3159 0.5456 0.044 Uiso 1 1 calc R U . . .
H3B H 0.8325 0.3383 0.6176 0.044 Uiso 1 1 calc R U . . .
H3C H 0.7340 0.3971 0.5763 0.044 Uiso 1 1 calc R U . . .
N4 N 0.37131(10) 0.12275(6) 0.49467(5) 0.0140(2) Uani 1 1 d . . . . .
C4 C 0.66559(14) 0.19598(9) 0.64594(8) 0.0245(3) Uani 1 1 d . . . . .
H4A H 0.6017 0.1743 0.6701 0.037 Uiso 1 1 calc R U . . .
H4B H 0.7497 0.1971 0.6740 0.037 Uiso 1 1 calc R U . . .
H4C H 0.6705 0.1638 0.6077 0.037 Uiso 1 1 calc R U . . .
C5 C 0.57962(16) 0.35100(10) 0.69051(7) 0.0291(3) Uani 1 1 d . . . . .
H5A H 0.5581 0.4046 0.6778 0.044 Uiso 1 1 calc R U . . .
H5B H 0.6542 0.3504 0.7253 0.044 Uiso 1 1 calc R U . . .
H5C H 0.5064 0.3268 0.7060 0.044 Uiso 1 1 calc R U . . .
C6 C 0.20801(17) 0.47018(9) 0.52403(8) 0.0291(3) Uani 1 1 d . . . . .
H6A H 0.2886 0.4954 0.5430 0.044 Uiso 1 1 calc R U . . .
H6B H 0.1370 0.4926 0.5427 0.044 Uiso 1 1 calc R U . . .
H6C H 0.1926 0.4780 0.4769 0.044 Uiso 1 1 calc R U . . .
C7 C 0.08218(15) 0.31449(11) 0.48981(8) 0.0316(4) Uani 1 1 d . . . . .
H7A H 0.0873 0.3238 0.4440 0.047 Uiso 1 1 calc R U . . .
H7B H 0.0009 0.3349 0.4996 0.047 Uiso 1 1 calc R U . . .
H7C H 0.0866 0.2587 0.4985 0.047 Uiso 1 1 calc R U . . .
C8 C 0.20941(15) 0.34747(9) 0.62977(7) 0.0243(3) Uani 1 1 d . . . . .
H8A H 0.2237 0.2926 0.6402 0.036 Uiso 1 1 calc R U . . .
H8B H 0.1243 0.3627 0.6382 0.036 Uiso 1 1 calc R U . . .
H8C H 0.2751 0.3785 0.6569 0.036 Uiso 1 1 calc R U . . .
C10 C 0.52251(12) 0.30597(7) 0.42654(6) 0.0138(2) Uani 1 1 d . . . . .
C11 C 0.68088(13) 0.32002(8) 0.36661(6) 0.0165(3) Uani 1 1 d . . . . .
C12 C 0.60212(13) 0.38169(8) 0.35447(6) 0.0166(3) Uani 1 1 d . . . . .
C13 C 0.68980(14) 0.20274(8) 0.43923(7) 0.0204(3) Uani 1 1 d . . . . .
H13A H 0.6569 0.1905 0.4793 0.031 Uiso 1 1 calc R U . . .
H13B H 0.7832 0.2091 0.4489 0.031 Uiso 1 1 calc R U . . .
H13C H 0.6686 0.1605 0.4079 0.031 Uiso 1 1 calc R U . . .
C14 C 0.79680(14) 0.29746(9) 0.33922(7) 0.0247(3) Uani 1 1 d . . . . .
H14A H 0.8151 0.3370 0.3084 0.037 Uiso 1 1 calc R U . . .
H14B H 0.7816 0.2477 0.3168 0.037 Uiso 1 1 calc R U . . .
H14C H 0.8702 0.2928 0.3745 0.037 Uiso 1 1 calc R U . . .
C15 C 0.60676(15) 0.44907(9) 0.31070(7) 0.0238(3) Uani 1 1 d . . . . .
H15A H 0.6788 0.4430 0.2869 0.036 Uiso 1 1 calc R U . . .
H15B H 0.6182 0.4967 0.3365 0.036 Uiso 1 1 calc R U . . .
H15C H 0.5263 0.4520 0.2798 0.036 Uiso 1 1 calc R U . . .
C16 C 0.39744(14) 0.42508(8) 0.39070(7) 0.0213(3) Uani 1 1 d . . . . .
H16A H 0.3335 0.4017 0.4139 0.032 Uiso 1 1 calc R U . . .
H16B H 0.3584 0.4353 0.3456 0.032 Uiso 1 1 calc R U . . .
H16C H 0.4278 0.4738 0.4119 0.032 Uiso 1 1 calc R U . . .
C20 C 0.39181(12) 0.18295(8) 0.45622(6) 0.0136(2) Uani 1 1 d . . . . .
C21 C 0.33042(12) 0.07655(8) 0.39512(7) 0.0154(3) Uani 1 1 d . . . . .
C22 C 0.33436(12) 0.05695(8) 0.45816(7) 0.0158(3) Uani 1 1 d . . . . .
C23 C 0.36393(14) 0.19839(9) 0.33467(6) 0.0210(3) Uani 1 1 d . . . . .
H23A H 0.3444 0.2527 0.3422 0.031 Uiso 1 1 calc R U . . .
H23B H 0.2986 0.1772 0.3004 0.031 Uiso 1 1 calc R U . . .
H23C H 0.4485 0.1947 0.3213 0.031 Uiso 1 1 calc R U . . .
C24 C 0.29926(14) 0.02935(9) 0.33470(7) 0.0208(3) Uani 1 1 d . . . . .
H24A H 0.2833 -0.0243 0.3462 0.031 Uiso 1 1 calc R U . . .
H24B H 0.3716 0.0310 0.3107 0.031 Uiso 1 1 calc R U . . .
H24C H 0.2224 0.0503 0.3075 0.031 Uiso 1 1 calc R U . . .
C25 C 0.30827(14) -0.01790(8) 0.48897(7) 0.0216(3) Uani 1 1 d . . . . .
H25A H 0.2748 -0.0554 0.4551 0.032 Uiso 1 1 calc R U . . .
H25B H 0.2448 -0.0098 0.5177 0.032 Uiso 1 1 calc R U . . .
H25C H 0.3880 -0.0377 0.5143 0.032 Uiso 1 1 calc R U . . .
C26 C 0.38170(14) 0.12286(8) 0.56558(6) 0.0204(3) Uani 1 1 d . . . . .
H26A H 0.4019 0.1752 0.5822 0.031 Uiso 1 1 calc R U . . .
H26B H 0.4501 0.0874 0.5845 0.031 Uiso 1 1 calc R U . . .
H26C H 0.3001 0.1060 0.5775 0.031 Uiso 1 1 calc R U . . .
C30 C 0.04921(12) 0.45525(8) 0.25615(7) 0.0158(3) Uani 1 1 d . . . . .
C31 C 0.03778(12) 0.38808(8) 0.21509(6) 0.0151(3) Uani 1 1 d . . . . .
C32 C 0.02352(12) 0.41298(8) 0.14840(6) 0.0149(3) Uani 1 1 d . . . . .
C33 C 0.02924(12) 0.49517(8) 0.14886(6) 0.0151(3) Uani 1 1 d . . . . .
C34 C 0.04525(12) 0.52104(8) 0.21524(6) 0.0154(3) Uani 1 1 d . . . . .
C35 C 0.05266(14) 0.45697(9) 0.32844(7) 0.0224(3) Uani 1 1 d . . . . .
H35A H 0.1060 0.5004 0.3472 0.034 Uiso 1 1 calc R U . . .
H35B H 0.0890 0.4084 0.3475 0.034 Uiso 1 1 calc R U . . .
H35C H -0.0347 0.4633 0.3378 0.034 Uiso 1 1 calc R U . . .
C36 C 0.03871(13) 0.30521(8) 0.23707(7) 0.0199(3) Uani 1 1 d . . . . .
H36A H -0.0497 0.2860 0.2323 0.030 Uiso 1 1 calc R U . . .
H36B H 0.0791 0.3018 0.2828 0.030 Uiso 1 1 calc R U . . .
H36C H 0.0873 0.2738 0.2105 0.030 Uiso 1 1 calc R U . . .
C37 C 0.00063(14) 0.36089(8) 0.09002(7) 0.0213(3) Uani 1 1 d . . . . .
H37A H -0.0916 0.3513 0.0778 0.032 Uiso 1 1 calc R U . . .
H37B H 0.0453 0.3117 0.1004 0.032 Uiso 1 1 calc R U . . .
H37C H 0.0333 0.3857 0.0538 0.032 Uiso 1 1 calc R U . . .
C38 C 0.01736(14) 0.54794(8) 0.09095(7) 0.0205(3) Uani 1 1 d . . . . .
H38A H 0.0363 0.5190 0.0533 0.031 Uiso 1 1 calc R U . . .
H38B H 0.0783 0.5908 0.1003 0.031 Uiso 1 1 calc R U . . .
H38C H -0.0702 0.5684 0.0815 0.031 Uiso 1 1 calc R U . . .
C39 C 0.04830(14) 0.60410(8) 0.23659(7) 0.0218(3) Uani 1 1 d . . . . .
H39A H -0.0389 0.6210 0.2401 0.033 Uiso 1 1 calc R U . . .
H39B H 0.0822 0.6363 0.2046 0.033 Uiso 1 1 calc R U . . .
H39C H 0.1035 0.6091 0.2790 0.033 Uiso 1 1 calc R U . . .
O40 O 0.38431(10) 0.32399(6) 0.22645(5) 0.0264(2) Uani 1 1 d . . . . .
C40 C 0.31067(13) 0.37560(8) 0.21729(6) 0.0168(3) Uani 1 1 d . . . . .
O41 O 0.39110(10) 0.55437(6) 0.16491(5) 0.0237(2) Uani 1 1 d . . . . .
C41 C 0.31460(12) 0.51227(8) 0.18139(6) 0.0159(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C41 1.7236(14) . ?
Fe1 C40 1.7257(14) . ?
Fe1 C31 2.0777(13) . ?
Fe1 C32 2.0990(13) . ?
Fe1 C33 2.1021(13) . ?
Fe1 C34 2.1107(13) . ?
Fe1 C30 2.1162(13) . ?
Si1 C1I 1.8493(14) . ?
Si1 C5 1.8588(16) . ?
Si1 C4 1.8693(15) . ?
Si1 C3 1.8728(16) . ?
N1 C10 1.3518(17) . ?
N1 C11 1.3933(17) . ?
N1 C13 1.4608(17) . ?
C1I C2 1.3216(19) . ?
C1I B1 1.6041(19) . ?
B1 C10 1.5992(19) . ?
B1 C2 1.6019(19) . ?
B1 C20 1.6028(19) . ?
Si2 C2 1.8476(14) . ?
Si2 C8 1.8692(15) . ?
Si2 C7 1.8711(16) . ?
Si2 C6 1.8739(16) . ?
N2 C10 1.3500(17) . ?
N2 C12 1.3909(17) . ?
N2 C16 1.4609(17) . ?
N3 C20 1.3615(16) . ?
N3 C21 1.3916(17) . ?
N3 C23 1.4656(17) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
N4 C20 1.3529(17) . ?
N4 C22 1.3888(17) . ?
N4 C26 1.4656(17) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 C12 1.350(2) . ?
C11 C14 1.4857(19) . ?
C12 C15 1.4859(19) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C21 C22 1.3523(19) . ?
C21 C24 1.4923(18) . ?
C22 C25 1.4904(19) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C30 C34 1.4186(19) . ?
C30 C31 1.4364(18) . ?
C30 C35 1.5030(19) . ?
C31 C32 1.4404(18) . ?
C31 C36 1.5038(19) . ?
C32 C33 1.4221(19) . ?
C32 C37 1.5020(18) . ?
C33 C34 1.4387(18) . ?
C33 C38 1.5025(19) . ?
C34 C39 1.5020(19) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
O40 C40 1.1784(17) . ?
O41 C41 1.1797(17) . ?

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
C41 Fe1 C40 91.99(6) . . ?
C41 Fe1 C31 169.30(6) . . ?
C40 Fe1 C31 98.14(6) . . ?
C41 Fe1 C32 131.53(6) . . ?
C40 Fe1 C32 113.28(6) . . ?
C31 Fe1 C32 40.34(5) . . ?
C41 Fe1 C33 102.50(6) . . ?
C40 Fe1 C33 151.13(6) . . ?
C31 Fe1 C33 66.87(5) . . ?
C32 Fe1 C33 39.57(5) . . ?
C41 Fe1 C34 104.71(6) . . ?
C40 Fe1 C34 157.03(6) . . ?
C31 Fe1 C34 66.60(5) . . ?
C32 Fe1 C34 66.88(5) . . ?
C33 Fe1 C34 39.94(5) . . ?
C41 Fe1 C30 136.00(6) . . ?
C40 Fe1 C30 118.25(6) . . ?
C31 Fe1 C30 40.04(5) . . ?
C32 Fe1 C30 67.34(5) . . ?
C33 Fe1 C30 66.70(5) . . ?
C34 Fe1 C30 39.22(5) . . ?
C1I Si1 C5 112.67(7) . . ?
C1I Si1 C4 110.49(6) . . ?
C5 Si1 C4 108.45(8) . . ?
C1I Si1 C3 105.14(7) . . ?
C5 Si1 C3 111.38(8) . . ?
C4 Si1 C3 108.63(8) . . ?
C10 N1 C11 110.80(11) . . ?
C10 N1 C13 124.92(11) . . ?
C11 N1 C13 124.28(11) . . ?
C2 C1I B1 65.57(9) . . ?
C2 C1I Si1 149.45(11) . . ?
B1 C1I Si1 144.06(10) . . ?
C10 B1 C2 122.18(11) . . ?
C10 B1 C20 112.55(11) . . ?
C2 B1 C20 121.31(11) . . ?
C10 B1 C1I 114.97(11) . . ?
C2 B1 C1I 48.69(8) . . ?
C20 B1 C1I 122.57(11) . . ?
C2 Si2 C8 109.49(6) . . ?
C2 Si2 C7 107.23(7) . . ?
C8 Si2 C7 109.84(7) . . ?
C2 Si2 C6 112.38(7) . . ?
C8 Si2 C6 109.61(7) . . ?
C7 Si2 C6 108.24(8) . . ?
C10 N2 C12 110.90(11) . . ?
C10 N2 C16 125.00(11) . . ?
C12 N2 C16 124.03(11) . . ?
C1I C2 B1 65.75(10) . . ?
C1I C2 Si2 142.41(11) . . ?
B1 C2 Si2 149.36(10) . . ?
C20 N3 C21 111.13(11) . . ?
C20 N3 C23 125.94(11) . . ?
C21 N3 C23 122.87(11) . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C20 N4 C22 111.27(11) . . ?
C20 N4 C26 127.23(11) . . ?
C22 N4 C26 121.49(11) . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C10 N1 105.11(11) . . ?
N2 C10 B1 130.67(12) . . ?
N1 C10 B1 124.20(11) . . ?
C12 C11 N1 106.52(12) . . ?
C12 C11 C14 131.01(13) . . ?
N1 C11 C14 122.44(12) . . ?
C11 C12 N2 106.66(11) . . ?
C11 C12 C15 130.75(13) . . ?
N2 C12 C15 122.59(13) . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C20 N3 104.44(11) . . ?
N4 C20 B1 129.09(11) . . ?
N3 C20 B1 126.47(11) . . ?
C22 C21 N3 106.34(11) . . ?
C22 C21 C24 130.69(13) . . ?
N3 C21 C24 122.97(12) . . ?
C21 C22 N4 106.81(11) . . ?
C21 C22 C25 131.20(13) . . ?
N4 C22 C25 121.99(12) . . ?
N3 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 H26A 109.5 . . ?
N4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C34 C30 C31 107.33(12) . . ?
C34 C30 C35 125.56(12) . . ?
C31 C30 C35 126.90(12) . . ?
C34 C30 Fe1 70.18(8) . . ?
C31 C30 Fe1 68.53(7) . . ?
C35 C30 Fe1 130.60(10) . . ?
C30 C31 C32 108.65(12) . . ?
C30 C31 C36 126.34(12) . . ?
C32 C31 C36 125.01(12) . . ?
C30 C31 Fe1 71.42(7) . . ?
C32 C31 Fe1 70.62(7) . . ?
C36 C31 Fe1 124.43(9) . . ?
C33 C32 C31 107.13(11) . . ?
C33 C32 C37 127.25(12) . . ?
C31 C32 C37 125.56(12) . . ?
C33 C32 Fe1 70.33(7) . . ?
C31 C32 Fe1 69.03(7) . . ?
C37 C32 Fe1 127.92(9) . . ?
C32 C33 C34 108.37(12) . . ?
C32 C33 C38 127.11(12) . . ?
C34 C33 C38 124.50(12) . . ?
C32 C33 Fe1 70.10(7) . . ?
C34 C33 Fe1 70.36(7) . . ?
C38 C33 Fe1 126.54(9) . . ?
C30 C34 C33 108.50(12) . . ?
C30 C34 C39 126.21(12) . . ?
C33 C34 C39 125.18(12) . . ?
C30 C34 Fe1 70.60(8) . . ?
C33 C34 Fe1 69.71(7) . . ?
C39 C34 Fe1 128.54(9) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O40 C40 Fe1 177.70(13) . . ?
O41 C41 Fe1 176.81(12) . . ?

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
C5 Si1 C1I C2 12.0(2) . . . . ?
C4 Si1 C1I C2 133.4(2) . . . . ?
C3 Si1 C1I C2 -109.5(2) . . . . ?
C5 Si1 C1I B1 173.89(16) . . . . ?
C4 Si1 C1I B1 -64.63(18) . . . . ?
C3 Si1 C1I B1 52.40(18) . . . . ?
C2 C1I B1 C10 111.88(13) . . . . ?
Si1 C1I B1 C10 -58.1(2) . . . . ?
Si1 C1I B1 C2 -170.03(19) . . . . ?
C2 C1I B1 C20 -105.04(14) . . . . ?
Si1 C1I B1 C20 84.93(19) . . . . ?
Si1 C1I C2 B1 168.5(2) . . . . ?
B1 C1I C2 Si2 164.10(18) . . . . ?
Si1 C1I C2 Si2 -27.4(3) . . . . ?
C10 B1 C2 C1I -96.38(14) . . . . ?
C20 B1 C2 C1I 107.71(14) . . . . ?
C10 B1 C2 Si2 102.8(2) . . . . ?
C20 B1 C2 Si2 -53.1(2) . . . . ?
C1I B1 C2 Si2 -160.9(2) . . . . ?
C8 Si2 C2 C1I -17.30(19) . . . . ?
C7 Si2 C2 C1I -136.42(17) . . . . ?
C6 Si2 C2 C1I 104.76(18) . . . . ?
C8 Si2 C2 B1 133.35(19) . . . . ?
C7 Si2 C2 B1 14.2(2) . . . . ?
C6 Si2 C2 B1 -104.59(19) . . . . ?
C12 N2 C10 N1 0.88(14) . . . . ?
C16 N2 C10 N1 177.96(12) . . . . ?
C12 N2 C10 B1 179.78(12) . . . . ?
C16 N2 C10 B1 -3.1(2) . . . . ?
C11 N1 C10 N2 -1.18(14) . . . . ?
C13 N1 C10 N2 178.20(11) . . . . ?
C11 N1 C10 B1 179.83(11) . . . . ?
C13 N1 C10 B1 -0.79(19) . . . . ?
C2 B1 C10 N2 -34.5(2) . . . . ?
C20 B1 C10 N2 123.35(14) . . . . ?
C1I B1 C10 N2 -89.89(16) . . . . ?
C2 B1 C10 N1 144.26(13) . . . . ?
C20 B1 C10 N1 -57.93(16) . . . . ?
C1I B1 C10 N1 88.83(15) . . . . ?
C10 N1 C11 C12 1.04(15) . . . . ?
C13 N1 C11 C12 -178.34(12) . . . . ?
C10 N1 C11 C14 -177.20(12) . . . . ?
C13 N1 C11 C14 3.42(19) . . . . ?
N1 C11 C12 N2 -0.46(14) . . . . ?
C14 C11 C12 N2 177.58(13) . . . . ?
N1 C11 C12 C15 -179.83(14) . . . . ?
C14 C11 C12 C15 -1.8(3) . . . . ?
C10 N2 C12 C11 -0.26(15) . . . . ?
C16 N2 C12 C11 -177.37(12) . . . . ?
C10 N2 C12 C15 179.17(12) . . . . ?
C16 N2 C12 C15 2.1(2) . . . . ?
C22 N4 C20 N3 1.26(14) . . . . ?
C26 N4 C20 N3 -177.35(12) . . . . ?
C22 N4 C20 B1 -177.67(12) . . . . ?
C26 N4 C20 B1 3.7(2) . . . . ?
C21 N3 C20 N4 -1.50(14) . . . . ?
C23 N3 C20 N4 175.87(12) . . . . ?
C21 N3 C20 B1 177.47(12) . . . . ?
C23 N3 C20 B1 -5.2(2) . . . . ?
C10 B1 C20 N4 148.48(13) . . . . ?
C2 B1 C20 N4 -53.49(19) . . . . ?
C1I B1 C20 N4 4.6(2) . . . . ?
C10 B1 C20 N3 -30.23(18) . . . . ?
C2 B1 C20 N3 127.80(14) . . . . ?
C1I B1 C20 N3 -174.10(12) . . . . ?
C20 N3 C21 C22 1.20(15) . . . . ?
C23 N3 C21 C22 -176.27(12) . . . . ?
C20 N3 C21 C24 -178.09(12) . . . . ?
C23 N3 C21 C24 4.45(19) . . . . ?
N3 C21 C22 N4 -0.37(14) . . . . ?
C24 C21 C22 N4 178.84(13) . . . . ?
N3 C21 C22 C25 -179.69(14) . . . . ?
C24 C21 C22 C25 -0.5(2) . . . . ?
C20 N4 C22 C21 -0.56(15) . . . . ?
C26 N4 C22 C21 178.14(12) . . . . ?
C20 N4 C22 C25 178.83(12) . . . . ?
C26 N4 C22 C25 -2.46(19) . . . . ?
C34 C30 C31 C32 -1.41(14) . . . . ?
C35 C30 C31 C32 173.48(13) . . . . ?
Fe1 C30 C31 C32 -61.13(9) . . . . ?
C34 C30 C31 C36 179.27(12) . . . . ?
C35 C30 C31 C36 -5.8(2) . . . . ?
Fe1 C30 C31 C36 119.56(13) . . . . ?
C34 C30 C31 Fe1 59.72(9) . . . . ?
C35 C30 C31 Fe1 -125.39(14) . . . . ?
C30 C31 C32 C33 1.32(14) . . . . ?
C36 C31 C32 C33 -179.35(12) . . . . ?
Fe1 C31 C32 C33 -60.31(9) . . . . ?
C30 C31 C32 C37 -176.02(12) . . . . ?
C36 C31 C32 C37 3.3(2) . . . . ?
Fe1 C31 C32 C37 122.35(13) . . . . ?
C30 C31 C32 Fe1 61.63(9) . . . . ?
C36 C31 C32 Fe1 -119.04(13) . . . . ?
C31 C32 C33 C34 -0.72(14) . . . . ?
C37 C32 C33 C34 176.56(12) . . . . ?
Fe1 C32 C33 C34 -60.20(9) . . . . ?
C31 C32 C33 C38 -179.18(12) . . . . ?
C37 C32 C33 C38 -1.9(2) . . . . ?
Fe1 C32 C33 C38 121.34(13) . . . . ?
C31 C32 C33 Fe1 59.48(8) . . . . ?
C37 C32 C33 Fe1 -123.24(13) . . . . ?
C31 C30 C34 C33 0.96(14) . . . . ?
C35 C30 C34 C33 -174.03(12) . . . . ?
Fe1 C30 C34 C33 59.63(9) . . . . ?
C31 C30 C34 C39 177.22(12) . . . . ?
C35 C30 C34 C39 2.2(2) . . . . ?
Fe1 C30 C34 C39 -124.11(13) . . . . ?
C31 C30 C34 Fe1 -58.67(9) . . . . ?
C35 C30 C34 Fe1 126.34(13) . . . . ?
C32 C33 C34 C30 -0.15(14) . . . . ?
C38 C33 C34 C30 178.36(12) . . . . ?
Fe1 C33 C34 C30 -60.19(9) . . . . ?
C32 C33 C34 C39 -176.45(12) . . . . ?
C38 C33 C34 C39 2.1(2) . . . . ?
Fe1 C33 C34 C39 123.51(13) . . . . ?
C32 C33 C34 Fe1 60.04(9) . . . . ?
C38 C33 C34 Fe1 -121.45(13) . . . . ?

_refine_diff_density_max         0.347
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.047



_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
