# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_m20170504c
_database_code_depnum_ccdc_archive 'CCDC 1831330'
_audit_update_record             
;
2018-03-21 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;
_audit_creation_date             2017-05-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C33 H51 N3 Si'
_chemical_formula_sum            'C33 H51 N3 Si'
_chemical_formula_weight         517.86
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'

_cell_length_a                   12.0057(17)
_cell_length_b                   8.9498(11)
_cell_length_c                   15.480(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.694(3)
_cell_angle_gamma                90.00
_cell_volume                     1593.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6251
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.4
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             568
_exptl_crystal_preparation       Fiber
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17574
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         3.41
_diffrn_ambient_temperature      113
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.9340
	          2theta: -15.1937
scan:
	Number of images: 300
	           Slice: -105.0000 - 45.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.9340
	          2theta: -15.1937
scan:
	Number of images: 260
	           Slice: -105.0000 - 25.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 44.9340
	          2theta: -15.1937
;
_diffrn_measurement_device       
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  
;
Rigaku Pilatus 200K
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.062397
_diffrn_orient_matrix_UB_12      0.024746
_diffrn_orient_matrix_UB_13      0.055282
_diffrn_orient_matrix_UB_21      0.077409
_diffrn_orient_matrix_UB_22      -0.022061
_diffrn_orient_matrix_UB_23      -0.077497
_diffrn_orient_matrix_UB_31      0.009260
_diffrn_orient_matrix_UB_32      0.066116
_diffrn_orient_matrix_UB_33      -0.009572
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6391
_reflns_number_total             6655
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.10(8)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         6655
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0577P)²+0.1725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0925
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C33')=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C32')=Sof(H32D)=Sof(H32E)=
 Sof(H32F)=Sof(C31')=Sof(H31D)=Sof(H31E)=Sof(H31F)=1-FVAR(1)
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C27(H27), C24(H24)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
3.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C22(H22), C9(H9), C21(H21), C5(H5), C20(H20), C7(H7), C6(H6)
3.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C17(H17A,
 H17B,H17C), C16(H16A,H16B,H16C), C15(H15A,H15B,H15C), C31(H31A,H31B,H31C),
 C33(H33A,H33B,H33C), C32(H32A,H32B,H32C), C33'(H33D,H33E,H33F), C32'(H32D,H32E,
 H32F), C31'(H31D,H31E,H31F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Si1 Si -0.87624(3) -0.63510(4) -0.22141(2) 0.02289(9) Uani 1 d A . .
N3 N -0.67807(10) -0.71079(14) -0.35669(7) 0.0222(2) Uani 1 d . . .
N1 N -0.89792(10) -0.44196(14) -0.18308(7) 0.0235(2) Uani 1 d A . .
C8 C -1.14524(14) -0.2904(2) -0.02690(11) 0.0393(4) Uani 1 d A . .
H8 H -1.1419 -0.3004 0.0336 0.047 Uiso 1 calc . . R
N2 N -1.03682(10) -0.59512(13) -0.23978(8) 0.0230(2) Uani 1 d A . .
C23 C -0.55435(11) -0.68701(17) -0.20260(9) 0.0240(3) Uani 1 d . . .
C22 C -0.47148(12) -0.6058(2) -0.13871(10) 0.0325(3) Uani 1 d . . .
H22 H -0.4401 -0.6454 -0.0813 0.039 Uiso 1 calc . . R
C4 C -1.08667(11) -0.37190(16) -0.15576(9) 0.0231(3) Uani 1 d A . .
C18 C -0.60117(10) -0.62391(18) -0.28863(8) 0.0225(3) Uani 1 d . . .
C30 C -0.85684(13) -0.79046(19) -0.45755(10) 0.0314(3) Uani 1 d . . .
C9 C -1.08176(13) -0.3864(2) -0.06506(10) 0.0303(3) Uani 1 d . . .
H9 H -1.0359 -0.4605 -0.0301 0.036 Uiso 1 calc . . R
C2 C -0.84965(11) -0.58145(16) -0.33683(8) 0.0195(2) Uani 1 d . . .
H2A H -0.9247 -0.5606 -0.3796 0.023 Uiso 1 calc A . R
H2B H -0.8055 -0.4891 -0.3280 0.023 Uiso 1 calc . . R
C1 C -1.01104(12) -0.46572(16) -0.19445(8) 0.0215(3) Uani 1 d . . .
C3 C -0.78798(11) -0.69218(16) -0.37952(8) 0.0194(2) Uani 1 d A . .
C21 C -0.43499(13) -0.4672(2) -0.15905(11) 0.0360(4) Uani 1 d . . .
H21 H -0.3798 -0.4141 -0.1154 0.043 Uiso 1 calc . . R
C14 C -1.14028(13) -0.69041(17) -0.24831(9) 0.0265(3) Uani 1 d . . .
C10 C -0.82646(12) -0.30724(19) -0.15353(9) 0.0273(3) Uani 1 d . . .
C27 C -0.58849(13) -0.84345(18) -0.18293(10) 0.0290(3) Uani 1 d . . .
H27 H -0.6682 -0.8605 -0.2209 0.035 Uiso 1 calc . . R
C19 C -0.56398(12) -0.48405(18) -0.31074(10) 0.0265(3) Uani 1 d . . .
C5 C -1.15666(13) -0.26270(18) -0.20746(11) 0.0297(3) Uani 1 d . . .
H5 H -1.1614 -0.2531 -0.2682 0.036 Uiso 1 calc A . R
C20 C -0.48063(13) -0.4076(2) -0.24438(11) 0.0338(3) Uani 1 d . . .
H20 H -0.4551 -0.3146 -0.2576 0.041 Uiso 1 calc . . R
C12 C -0.69999(14) -0.3595(2) -0.13089(12) 0.0396(4) Uani 1 d A . .
H12A H -0.6846 -0.4295 -0.0819 0.059 Uiso 1 calc . . GR
H12B H -0.6491 -0.2751 -0.1138 0.059 Uiso 1 calc . . GR
H12C H -0.6869 -0.4068 -0.1828 0.059 Uiso 1 calc . . GR
C7 C -1.21286(15) -0.1808(2) -0.07824(14) 0.0452(5) Uani 1 d . . .
H7 H -1.2540 -0.1155 -0.0521 0.054 Uiso 1 calc A . R
C11 C -0.85203(17) -0.1978(2) -0.23086(13) 0.0443(4) Uani 1 d A . .
H11A H -0.8402 -0.2456 -0.2831 0.066 Uiso 1 calc . . GR
H11B H -0.8009 -0.1134 -0.2146 0.066 Uiso 1 calc . . GR
H11C H -0.9312 -0.1648 -0.2442 0.066 Uiso 1 calc . . GR
C13 C -0.84214(16) -0.2361(3) -0.06881(13) 0.0477(5) Uani 1 d A . .
H13A H -0.9176 -0.1906 -0.0823 0.072 Uiso 1 calc . . GR
H13B H -0.7834 -0.1613 -0.0471 0.072 Uiso 1 calc . . GR
H13C H -0.8353 -0.3113 -0.0234 0.072 Uiso 1 calc . . GR
C24 C -0.60992(14) -0.4225(2) -0.40558(10) 0.0324(3) Uani 1 d . . .
H24 H -0.6907 -0.4561 -0.4291 0.039 Uiso 1 calc . . R
C6 C -1.22006(15) -0.16706(19) -0.16840(14) 0.0408(4) Uani 1 d A . .
H6 H -1.2673 -0.0939 -0.2032 0.049 Uiso 1 calc . . R
C25 C -0.6112(3) -0.2532(3) -0.41029(16) 0.0671(7) Uani 1 d . . .
H25A H -0.6485 -0.2139 -0.3680 0.101 Uiso 1 calc . . GR
H25B H -0.6530 -0.2219 -0.4701 0.101 Uiso 1 calc . . GR
H25C H -0.5328 -0.2166 -0.3957 0.101 Uiso 1 calc . . GR
C26 C -0.5430(2) -0.4885(3) -0.46612(14) 0.0631(7) Uani 1 d . . .
H26A H -0.4648 -0.4511 -0.4482 0.095 Uiso 1 calc . . GR
H26B H -0.5802 -0.4607 -0.5276 0.095 Uiso 1 calc . . GR
H26C H -0.5418 -0.5954 -0.4609 0.095 Uiso 1 calc . . GR
C29 C -0.58792(17) -0.8674(2) -0.08533(11) 0.0431(4) Uani 1 d . . .
H29A H -0.5093 -0.8644 -0.0470 0.065 Uiso 1 calc . . GR
H29B H -0.6216 -0.9629 -0.0797 0.065 Uiso 1 calc . . GR
H29C H -0.6324 -0.7900 -0.0679 0.065 Uiso 1 calc . . GR
C28 C -0.5112(2) -0.9558(2) -0.21105(19) 0.0593(6) Uani 1 d . . .
H28A H -0.5139 -0.9388 -0.2728 0.089 Uiso 1 calc . . GR
H28B H -0.5381 -1.0551 -0.2047 0.089 Uiso 1 calc . . GR
H28C H -0.4327 -0.9448 -0.1734 0.089 Uiso 1 calc . . GR
C17 C -1.1250(2) -0.8308(2) -0.29876(18) 0.0589(6) Uani 1 d A . .
H17A H -1.1182 -0.8041 -0.3571 0.088 Uiso 1 calc . . GR
H17B H -1.1912 -0.8948 -0.3058 0.088 Uiso 1 calc . . GR
H17C H -1.0559 -0.8823 -0.2653 0.088 Uiso 1 calc . . GR
C16 C -1.15568(15) -0.7316(2) -0.15707(11) 0.0398(4) Uani 1 d A . .
H16A H -1.0864 -0.7794 -0.1209 0.060 Uiso 1 calc . . GR
H16B H -1.2204 -0.7986 -0.1656 0.060 Uiso 1 calc . . GR
H16C H -1.1700 -0.6427 -0.1272 0.060 Uiso 1 calc . . GR
C15 C -1.25053(15) -0.6119(2) -0.30467(12) 0.0457(5) Uani 1 d A . .
H15A H -1.2645 -0.5246 -0.2733 0.069 Uiso 1 calc . . GR
H15B H -1.3155 -0.6787 -0.3143 0.069 Uiso 1 calc . . GR
H15C H -1.2407 -0.5831 -0.3618 0.069 Uiso 1 calc . . GR
C31 C -0.8604(3) -0.6889(6) -0.54453(18) 0.0517(12) Uani 0.533(5) d A 1 .
H31A H -0.8916 -0.5923 -0.5377 0.078 Uiso 0.533(5) calc A 1 GR
H31B H -0.9087 -0.7363 -0.5978 0.078 Uiso 0.533(5) calc A 1 GR
H31C H -0.7831 -0.6779 -0.5497 0.078 Uiso 0.533(5) calc A 1 GR
C33 C -0.9767(3) -0.8198(4) -0.4574(2) 0.0324(8) Uani 0.533(5) d A 1 .
H33A H -0.9765 -0.8809 -0.4064 0.049 Uiso 0.533(5) calc A 1 GR
H33B H -1.0172 -0.8708 -0.5119 0.049 Uiso 0.533(5) calc A 1 GR
H33C H -1.0151 -0.7269 -0.4537 0.049 Uiso 0.533(5) calc A 1 GR
C32 C -0.7931(3) -0.9308(5) -0.4667(3) 0.0518(12) Uani 0.533(5) d A 1 .
H32A H -0.7181 -0.9057 -0.4731 0.078 Uiso 0.533(5) calc A 1 GR
H32B H -0.8368 -0.9851 -0.5189 0.078 Uiso 0.533(5) calc A 1 GR
H32C H -0.7834 -0.9914 -0.4139 0.078 Uiso 0.533(5) calc A 1 GR
C33' C -0.9828(4) -0.7450(6) -0.4975(3) 0.0491(13) Uani 0.467(5) d A 2 .
H33D H -1.0207 -0.7418 -0.4508 0.074 Uiso 0.467(5) calc A 2 GR
H33E H -1.0212 -0.8164 -0.5425 0.074 Uiso 0.467(5) calc A 2 GR
H33F H -0.9862 -0.6480 -0.5247 0.074 Uiso 0.467(5) calc A 2 GR
C32' C -0.8635(4) -0.9474(4) -0.4058(3) 0.0473(12) Uani 0.467(5) d A 2 .
H32D H -0.7862 -0.9836 -0.3780 0.071 Uiso 0.467(5) calc A 2 GR
H32E H -0.9058 -1.0197 -0.4486 0.071 Uiso 0.467(5) calc A 2 GR
H32F H -0.9024 -0.9314 -0.3604 0.071 Uiso 0.467(5) calc A 2 GR
C31' C -0.7951(6) -0.8182(10) -0.5237(4) 0.086(3) Uani 0.467(5) d A 2 .
H31D H -0.7815 -0.7252 -0.5499 0.130 Uiso 0.467(5) calc A 2 GR
H31E H -0.8409 -0.8824 -0.5702 0.130 Uiso 0.467(5) calc A 2 GR
H31F H -0.7221 -0.8655 -0.4950 0.130 Uiso 0.467(5) calc A 2 GR


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 N1 1.8698(13) . ?
Si1 N2 1.9001(12) . ?
Si1 C2 1.9628(13) . ?
Si1 C1 2.3408(14) . ?
N3 C18 1.4170(17) . ?
N3 C3 1.2752(17) . ?
N1 C1 1.3354(18) . ?
N1 C10 1.4743(19) . ?
C8 C9 1.388(2) . ?
C8 C7 1.372(3) . ?
N2 C1 1.3434(18) . ?
N2 C14 1.4810(18) . ?
C23 C22 1.389(2) . ?
C23 C18 1.4064(19) . ?
C23 C27 1.514(2) . ?
C22 C21 1.382(3) . ?
C4 C9 1.3943(19) . ?
C4 C1 1.4834(18) . ?
C4 C5 1.384(2) . ?
C18 C19 1.404(2) . ?
C30 C3 1.5305(18) . ?
C30 C31 1.615(4) . ?
C30 C33 1.464(3) . ?
C30 C32 1.498(4) . ?
C30 C33' 1.515(5) . ?
C30 C32' 1.630(5) . ?
C30 C31' 1.448(5) . ?
C2 C3 1.4993(18) . ?
C21 C20 1.383(3) . ?
C14 C17 1.518(2) . ?
C14 C16 1.5213(19) . ?
C14 C15 1.531(2) . ?
C10 C12 1.530(2) . ?
C10 C11 1.508(3) . ?
C10 C13 1.517(2) . ?
C27 C29 1.524(2) . ?
C27 C28 1.514(2) . ?
C19 C20 1.391(2) . ?
C19 C24 1.516(2) . ?
C5 C6 1.394(2) . ?
C7 C6 1.379(3) . ?
C24 C25 1.517(3) . ?
C24 C26 1.518(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
N1 Si1 N2 69.25(5) . . ?
N1 Si1 C2 97.85(6) . . ?
N1 Si1 C1 34.75(5) . . ?
N2 Si1 C2 103.95(5) . . ?
N2 Si1 C1 35.02(5) . . ?
C2 Si1 C1 107.78(5) . . ?
C3 N3 C18 122.39(11) . . ?
C1 N1 Si1 92.29(9) . . ?
C1 N1 C10 130.56(12) . . ?
C10 N1 Si1 137.13(9) . . ?
C7 C8 C9 120.13(15) . . ?
C1 N2 Si1 90.72(8) . . ?
C1 N2 C14 127.19(11) . . ?
C14 N2 Si1 133.93(10) . . ?
C22 C23 C18 118.27(14) . . ?
C22 C23 C27 121.35(13) . . ?
C18 C23 C27 120.27(13) . . ?
C21 C22 C23 121.09(15) . . ?
C9 C4 C1 120.00(13) . . ?
C5 C4 C9 119.42(13) . . ?
C5 C4 C1 120.44(12) . . ?
C23 C18 N3 118.78(14) . . ?
C19 C18 N3 119.53(12) . . ?
C19 C18 C23 121.35(13) . . ?
C3 C30 C31 102.34(18) . . ?
C3 C30 C32' 101.49(17) . . ?
C31 C30 C32' 154.3(2) . . ?
C33 C30 C3 114.21(15) . . ?
C33 C30 C31 108.2(2) . . ?
C33 C30 C32 112.3(3) . . ?
C33 C30 C33' 35.2(2) . . ?
C33 C30 C32' 70.0(2) . . ?
C32 C30 C3 112.40(17) . . ?
C32 C30 C31 106.6(3) . . ?
C32 C30 C33' 131.6(2) . . ?
C32 C30 C32' 54.7(3) . . ?
C33' C30 C3 114.7(2) . . ?
C33' C30 C31 74.0(3) . . ?
C33' C30 C32' 104.4(3) . . ?
C31' C30 C3 112.8(2) . . ?
C31' C30 C31 53.3(4) . . ?
C31' C30 C33 132.4(3) . . ?
C31' C30 C32 53.9(4) . . ?
C31' C30 C33' 114.2(4) . . ?
C31' C30 C32' 107.9(4) . . ?
C8 C9 C4 120.08(16) . . ?
C3 C2 Si1 118.00(9) . . ?
N1 C1 Si1 52.95(7) . . ?
N1 C1 N2 106.20(11) . . ?
N1 C1 C4 125.03(12) . . ?
N2 C1 Si1 54.26(7) . . ?
N2 C1 C4 128.53(12) . . ?
C4 C1 Si1 166.72(10) . . ?
N3 C3 C30 115.15(12) . . ?
N3 C3 C2 124.54(12) . . ?
C2 C3 C30 120.30(11) . . ?
C22 C21 C20 119.95(14) . . ?
N2 C14 C17 107.47(12) . . ?
N2 C14 C16 112.28(12) . . ?
N2 C14 C15 110.62(13) . . ?
C17 C14 C16 110.00(16) . . ?
C17 C14 C15 107.41(16) . . ?
C16 C14 C15 108.93(14) . . ?
N1 C10 C12 105.76(13) . . ?
N1 C10 C11 108.49(12) . . ?
N1 C10 C13 113.93(13) . . ?
C11 C10 C12 110.04(14) . . ?
C11 C10 C13 111.47(16) . . ?
C13 C10 C12 106.95(13) . . ?
C23 C27 C29 113.90(13) . . ?
C23 C27 C28 109.43(14) . . ?
C28 C27 C29 111.27(16) . . ?
C18 C19 C24 120.49(13) . . ?
C20 C19 C18 118.04(14) . . ?
C20 C19 C24 121.41(15) . . ?
C4 C5 C6 119.97(15) . . ?
C21 C20 C19 121.29(16) . . ?
C8 C7 C6 120.32(15) . . ?
C19 C24 C25 113.92(16) . . ?
C19 C24 C26 110.29(15) . . ?
C25 C24 C26 111.02(19) . . ?
C7 C6 C5 120.06(17) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_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_m20161211c_pl
_database_code_depnum_ccdc_archive 'CCDC 1831333'
_audit_update_record             
;
2018-03-21 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;
_audit_creation_date             2016-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C33 H51 Fe N5 Si'
_chemical_formula_sum            'C33 H51 Fe N5 Si'
_chemical_formula_weight         601.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   19.752(12)
_cell_length_b                   8.725(5)
_cell_length_c                   19.801(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.40(3)
_cell_angle_gamma                90.00
_cell_volume                     3320(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3213
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      3.2
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1296
_exptl_crystal_preparation       Fiber
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31563
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         3.15
_diffrn_ambient_temperature      113
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 13.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.9170
	          2theta: -15.1669
scan:
	Number of images: 300
	           Slice: -105.0000 - 45.0000
	     Image width: 0.5000
	        Exp time: 13.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.9170
	          2theta: -15.1669
scan:
	Number of images: 200
	           Slice: -105.0000 - -5.0000
	     Image width: 0.5000
	        Exp time: 13.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 44.9170
	          2theta: -15.1669
;
_diffrn_measurement_device       
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  
;
Rigaku Pilatus 200K
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.077898
_diffrn_orient_matrix_UB_12      -0.058659
_diffrn_orient_matrix_UB_13      -0.060219
_diffrn_orient_matrix_UB_21      0.023210
_diffrn_orient_matrix_UB_22      0.044494
_diffrn_orient_matrix_UB_23      -0.013302
_diffrn_orient_matrix_UB_31      0.023983
_diffrn_orient_matrix_UB_32      -0.013367
_diffrn_orient_matrix_UB_33      0.044213
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4830
_reflns_number_total             7613
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.934
_refine_diff_density_min         -1.333
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7613
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.0650
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0040P)²+9.9644P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1436
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(H28A)=Sof(C31')=Sof(H31')=Sof(C32')=Sof(H32D)=Sof(H32E)=Sof(H32F)=
 Sof(C33')=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C16')=Sof(H16C)=Sof(H16D)=
 Sof(C20')=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C19')=Sof(H19D)=Sof(H19E)=
 Sof(H19F)=Sof(C21')=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C29')=Sof(H29D)=
 Sof(H29E)=Sof(H29F)=Sof(C9')=Sof(H9'A)=Sof(H9'B)=Sof(H9'C)=Sof(C13')=Sof(H13D)=
 Sof(H13E)=Sof(H13F)=Sof(C14')=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C15')=
 Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C11')=Sof(H11D)=Sof(H11E)=Sof(H11F)=
 Sof(C10')=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C30')=Sof(H30D)=Sof(H30E)=
 Sof(H30F)=1-FVAR(1)
 Sof(H28)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C32)=Sof(H32A)=Sof(H32B)=
 Sof(H32C)=Sof(C31)=Sof(H31)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C21)=Sof(H21A)=
 Sof(H21B)=Sof(H21C)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C19)=Sof(H19A)=
 Sof(H19B)=Sof(H19C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30)=Sof(H30A)=
 Sof(H30B)=Sof(H30C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C14)=Sof(H14A)=
 Sof(H14B)=Sof(H14C)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C9)=Sof(H9A)=
 Sof(H9B)=Sof(H9C)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(H11A)=
 Sof(H11B)=Sof(H11C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C28(H28), C28(H28A), C31(H31), C31'(H31')
4.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C16'(H16C,H16D)
4.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C6(H6), C24(H24), C25(H25), C7(H7), C4(H4), C5(H5), C3(H3)
4.d Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C32(H32A,H32B,H32C), C21(H21A,H21B,H21C), C20(H20A,H20B,
 H20C), C19(H19A,H19B,H19C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C15(H15A,
 H15B,H15C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C9(H9A,H9B,H9C),
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C32'(H32D,H32E,H32F), C33'(H33D,H33E,
 H33F), C20'(H20D,H20E,H20F), C19'(H19D,H19E,H19F), C21'(H21D,H21E,H21F),
 C29'(H29D,H29E,H29F), C9'(H9'A,H9'B,H9'C), C13'(H13D,H13E,H13F), C14'(H14D,
 H14E,H14F), C15'(H15D,H15E,H15F), C11'(H11D,H11E,H11F), C10'(H10D,H10E,H10F),
 C30'(H30D,H30E,H30F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Fe1 Fe 0.25726(3) 0.34510(6) 0.47341(3) 0.02463(14) Uani 1 d A . . .
Si1 Si 0.26137(8) 0.59268(13) 0.47871(7) 0.0558(4) Uani 1 d . . . .
N2 N 0.2801(2) 0.6998(5) 0.5620(2) 0.0654(15) Uani 1 d A . . U
N3 N 0.12938(17) 0.4933(4) 0.3584(2) 0.0469(11) Uani 1 d A . . .
N4 N 0.33200(19) 0.3489(4) 0.54191(18) 0.0416(9) Uani 1 d . . . .
N5 N 0.3794(2) 0.3629(4) 0.5863(2) 0.0647(14) Uani 1 d A . . .
N1 N 0.3420(3) 0.7083(4) 0.48790(19) 0.0685(15) Uani 1 d A . . .
C26 C 0.25731(18) 0.1739(4) 0.39797(18) 0.0260(8) Uani 1 d . . . .
H26 H 0.2929 0.1298 0.3809 0.031 Uiso 1 calc A . R .
C27 C 0.22282(18) 0.3048(4) 0.36507(17) 0.0234(8) Uani 1 d A . . .
C17 C 0.13859(17) 0.6342(4) 0.36805(17) 0.0229(7) Uani 1 d . . . .
C22 C 0.16924(17) 0.3694(4) 0.39332(19) 0.0257(8) Uani 1 d . . . .
C28 C 0.2363(2) 0.3642(5) 0.29767(19) 0.0400(11) Uani 1 d . . . .
H28 H 0.2282 0.4750 0.2939 0.048 Uiso 0.491(3) calc A 1 R .
H28A H 0.2376 0.4763 0.3013 0.048 Uiso 0.509(3) calc A 2 R .
C6 C 0.5028(2) 0.8046(5) 0.6904(2) 0.0362(10) Uani 1 d . . . .
H6 H 0.5385 0.7445 0.7162 0.043 Uiso 1 calc . . R .
C24 C 0.1856(2) 0.1723(4) 0.4827(2) 0.0364(10) Uani 1 d . . . .
H24 H 0.1744 0.1281 0.5214 0.044 Uiso 1 calc A . R .
C25 C 0.2388(2) 0.1091(4) 0.4561(2) 0.0300(9) Uani 1 d A . . .
H25 H 0.2624 0.0229 0.4771 0.036 Uiso 1 calc . . R .
C7 C 0.4491(2) 0.7364(4) 0.64223(19) 0.0302(9) Uani 1 d A . . .
H7 H 0.4485 0.6307 0.6361 0.036 Uiso 1 calc . . R .
C1 C 0.3401(3) 0.7487(5) 0.5528(2) 0.0519(14) Uani 1 d A . . U
C4 C 0.4523(3) 1.0488(5) 0.6618(3) 0.082(2) Uani 1 d . . . .
H4 H 0.4530 1.1544 0.6682 0.099 Uiso 1 calc . . R .
C5 C 0.5038(2) 0.9601(5) 0.7002(2) 0.0431(11) Uani 1 d . . . .
H5 H 0.5396 1.0050 0.7331 0.052 Uiso 1 calc . . R .
C2 C 0.3972(2) 0.8245(5) 0.6039(2) 0.0450(12) Uani 1 d . . . .
C23 C 0.1488(2) 0.3019(4) 0.4518(2) 0.0357(10) Uani 1 d A . . .
C12 C 0.2512(2) 0.7045(6) 0.6243(3) 0.0650(18) Uani 1 d . . . .
C8 C 0.3932(4) 0.7389(5) 0.4462(2) 0.073(2) Uani 1 d . . . .
C18 C 0.0894(2) 0.7485(5) 0.3247(3) 0.0541(15) Uani 1 d A . . .
C3 C 0.3993(3) 0.9814(6) 0.6134(3) 0.093(3) Uani 1 d A . . .
H3 H 0.3644 1.0423 0.5867 0.112 Uiso 1 calc . . R .
C33 C 0.0625(4) 0.2965(8) 0.5264(4) 0.0284(17) Uani 0.491(3) d A 1 . .
H33A H 0.0539 0.1881 0.5241 0.043 Uiso 0.491(3) calc A 1 GR .
H33B H 0.0228 0.3487 0.5357 0.043 Uiso 0.491(3) calc A 1 GR .
H33C H 0.1027 0.3179 0.5628 0.043 Uiso 0.491(3) calc A 1 GR .
C32 C 0.0145(4) 0.3048(11) 0.3984(5) 0.0330(19) Uani 0.491(3) d A 1 . .
H32A H 0.0219 0.3430 0.3552 0.050 Uiso 0.491(3) calc A 1 GR .
H32B H -0.0279 0.3469 0.4063 0.050 Uiso 0.491(3) calc A 1 GR .
H32C H 0.0111 0.1951 0.3964 0.050 Uiso 0.491(3) calc A 1 GR .
C31 C 0.0751(5) 0.3516(11) 0.4572(4) 0.0208(18) Uani 0.491(3) d A 1 . .
H31 H 0.0752 0.4639 0.4588 0.025 Uiso 0.491(3) calc A 1 R .
C16 C 0.2143(3) 0.7108(7) 0.4005(3) 0.0176(14) Uani 0.491(3) d A 1 . .
H16A H 0.2083 0.8153 0.4148 0.021 Uiso 0.491(3) calc A 1 R .
H16B H 0.2416 0.7131 0.3657 0.021 Uiso 0.491(3) calc A 1 R .
C21 C 0.0538(5) 0.6540(10) 0.2473(4) 0.051(3) Uani 0.491(3) d A 1 . .
H21A H 0.0906 0.6160 0.2276 0.076 Uiso 0.491(3) calc A 1 GR .
H21B H 0.0254 0.7239 0.2154 0.076 Uiso 0.491(3) calc A 1 GR .
H21C H 0.0258 0.5699 0.2563 0.076 Uiso 0.491(3) calc A 1 GR .
C20 C 0.0412(5) 0.8256(13) 0.3443(5) 0.052(3) Uani 0.491(3) d A 1 . .
H20A H 0.0087 0.7560 0.3571 0.078 Uiso 0.491(3) calc A 1 GR .
H20B H 0.0174 0.8895 0.3068 0.078 Uiso 0.491(3) calc A 1 GR .
H20C H 0.0620 0.8884 0.3834 0.078 Uiso 0.491(3) calc A 1 GR .
C19 C 0.1428(5) 0.8541(18) 0.2899(7) 0.033(3) Uani 0.491(3) d A 1 . .
H19A H 0.1702 0.9192 0.3248 0.049 Uiso 0.491(3) calc A 1 GR .
H19B H 0.1160 0.9160 0.2532 0.049 Uiso 0.491(3) calc A 1 GR .
H19C H 0.1730 0.7880 0.2715 0.049 Uiso 0.491(3) calc A 1 GR .
C29 C 0.3208(5) 0.3239(16) 0.2984(6) 0.030(2) Uani 0.491(3) d A 1 . .
H29A H 0.3500 0.3543 0.3421 0.044 Uiso 0.491(3) calc A 1 GR .
H29B H 0.3343 0.3789 0.2616 0.044 Uiso 0.491(3) calc A 1 GR .
H29C H 0.3258 0.2158 0.2919 0.044 Uiso 0.491(3) calc A 1 GR .
C30 C 0.1964(5) 0.2866(12) 0.2357(5) 0.032(2) Uani 0.491(3) d A 1 . .
H30A H 0.2060 0.1786 0.2393 0.048 Uiso 0.491(3) calc A 1 GR .
H30B H 0.2094 0.3266 0.1953 0.048 Uiso 0.491(3) calc A 1 GR .
H30C H 0.1476 0.3034 0.2317 0.048 Uiso 0.491(3) calc A 1 GR .
C15 C 0.3006(4) 0.6538(11) 0.7008(4) 0.037(2) Uani 0.491(3) d A 1 . .
H15A H 0.3229 0.5578 0.6964 0.056 Uiso 0.491(3) calc A 1 GR .
H15B H 0.2721 0.6433 0.7338 0.056 Uiso 0.491(3) calc A 1 GR .
H15C H 0.3353 0.7310 0.7166 0.056 Uiso 0.491(3) calc A 1 GR .
C14 C 0.2101(4) 0.8380(9) 0.6376(5) 0.037(2) Uani 0.491(3) d A 1 . .
H14A H 0.2377 0.9293 0.6399 0.056 Uiso 0.491(3) calc A 1 GR .
H14B H 0.1968 0.8240 0.6809 0.056 Uiso 0.491(3) calc A 1 GR .
H14C H 0.1692 0.8476 0.6007 0.056 Uiso 0.491(3) calc A 1 GR .
C13 C 0.1912(4) 0.5556(8) 0.6260(4) 0.0290(18) Uani 0.491(3) d A 1 . .
H13A H 0.1535 0.5624 0.5856 0.044 Uiso 0.491(3) calc A 1 GR .
H13B H 0.1733 0.5649 0.6669 0.044 Uiso 0.491(3) calc A 1 GR .
H13C H 0.2140 0.4584 0.6264 0.044 Uiso 0.491(3) calc A 1 GR .
C9 C 0.4026(4) 0.6086(9) 0.3909(4) 0.0298(18) Uani 0.491(3) d A 1 . .
H9A H 0.4163 0.5139 0.4149 0.045 Uiso 0.491(3) calc A 1 GR .
H9B H 0.4377 0.6402 0.3675 0.045 Uiso 0.491(3) calc A 1 GR .
H9C H 0.3593 0.5943 0.3575 0.045 Uiso 0.491(3) calc A 1 GR .
C10 C 0.3931(4) 0.8912(9) 0.4087(4) 0.0339(19) Uani 0.491(3) d A 1 . .
H10A H 0.3504 0.9017 0.3741 0.051 Uiso 0.491(3) calc A 1 GR .
H10B H 0.4317 0.8942 0.3868 0.051 Uiso 0.491(3) calc A 1 GR .
H10C H 0.3972 0.9736 0.4415 0.051 Uiso 0.491(3) calc A 1 GR .
C11 C 0.4840(4) 0.7382(9) 0.4891(4) 0.0315(18) Uani 0.491(3) d A 1 . .
H11A H 0.4945 0.8270 0.5182 0.047 Uiso 0.491(3) calc A 1 GR .
H11B H 0.5115 0.7399 0.4550 0.047 Uiso 0.491(3) calc A 1 GR .
H11C H 0.4946 0.6474 0.5169 0.047 Uiso 0.491(3) calc A 1 GR .
C31' C 0.0943(4) 0.3675(11) 0.4897(4) 0.0216(18) Uani 0.509(3) d A 2 . .
H31' H 0.0923 0.4789 0.4829 0.026 Uiso 0.509(3) calc A 2 R .
C32' C 0.0265(4) 0.2994(10) 0.4473(5) 0.0340(19) Uani 0.509(3) d A 2 . .
H32D H 0.0213 0.3253 0.3992 0.051 Uiso 0.509(3) calc A 2 GR .
H32E H -0.0119 0.3402 0.4635 0.051 Uiso 0.509(3) calc A 2 GR .
H32F H 0.0277 0.1900 0.4524 0.051 Uiso 0.509(3) calc A 2 GR .
C33' C 0.1023(4) 0.3359(10) 0.5669(4) 0.0324(18) Uani 0.509(3) d A 2 . .
H33D H 0.0977 0.2280 0.5740 0.049 Uiso 0.509(3) calc A 2 GR .
H33E H 0.0669 0.3903 0.5832 0.049 Uiso 0.509(3) calc A 2 GR .
H33F H 0.1474 0.3697 0.5921 0.049 Uiso 0.509(3) calc A 2 GR .
C16' C 0.1718(3) 0.6920(7) 0.4340(3) 0.0202(15) Uani 0.509(3) d A 2 . .
H16C H 0.1402 0.6813 0.4646 0.024 Uiso 0.509(3) calc A 2 R .
H16D H 0.1801 0.8006 0.4294 0.024 Uiso 0.509(3) calc A 2 R .
C20' C 0.0207(3) 0.6739(8) 0.2964(4) 0.0259(16) Uani 0.509(3) d A 2 . .
H20D H 0.0245 0.6055 0.2594 0.039 Uiso 0.509(3) calc A 2 GR .
H20E H -0.0136 0.7509 0.2789 0.039 Uiso 0.509(3) calc A 2 GR .
H20F H 0.0070 0.6171 0.3326 0.039 Uiso 0.509(3) calc A 2 GR .
C19' C 0.1131(4) 0.8580(18) 0.2859(7) 0.029(2) Uani 0.509(3) d A 2 . .
H19D H 0.1493 0.9167 0.3155 0.043 Uiso 0.509(3) calc A 2 GR .
H19E H 0.0755 0.9247 0.2649 0.043 Uiso 0.509(3) calc A 2 GR .
H19F H 0.1312 0.8090 0.2504 0.043 Uiso 0.509(3) calc A 2 GR .
C21' C 0.0677(4) 0.8568(9) 0.3935(4) 0.0288(17) Uani 0.509(3) d A 2 . .
H21D H 0.0532 0.7883 0.4254 0.043 Uiso 0.509(3) calc A 2 GR .
H21E H 0.0305 0.9264 0.3746 0.043 Uiso 0.509(3) calc A 2 GR .
H21F H 0.1077 0.9136 0.4174 0.043 Uiso 0.509(3) calc A 2 GR .
C29' C 0.2927(5) 0.3223(16) 0.2753(6) 0.035(3) Uani 0.509(3) d A 2 . .
H29D H 0.3338 0.3410 0.3112 0.053 Uiso 0.509(3) calc A 2 GR .
H29E H 0.2950 0.3808 0.2348 0.053 Uiso 0.509(3) calc A 2 GR .
H29F H 0.2898 0.2152 0.2639 0.053 Uiso 0.509(3) calc A 2 GR .
C9' C 0.4283(4) 0.6081(9) 0.4573(4) 0.0322(18) Uani 0.509(3) d A 2 . .
H9'A H 0.4545 0.6044 0.5047 0.048 Uiso 0.509(3) calc A 2 GR .
H9'B H 0.4595 0.6017 0.4268 0.048 Uiso 0.509(3) calc A 2 GR .
H9'C H 0.3963 0.5237 0.4486 0.048 Uiso 0.509(3) calc A 2 GR .
C13' C 0.2794(4) 0.5837(9) 0.6596(4) 0.0315(18) Uani 0.509(3) d A 2 . .
H13D H 0.2684 0.4939 0.6312 0.047 Uiso 0.509(3) calc A 2 GR .
H13E H 0.2613 0.5728 0.7004 0.047 Uiso 0.509(3) calc A 2 GR .
H13F H 0.3289 0.5964 0.6730 0.047 Uiso 0.509(3) calc A 2 GR .
C14' C 0.1790(4) 0.7221(9) 0.5846(4) 0.0302(17) Uani 0.509(3) d A 2 . .
H14D H 0.1737 0.8195 0.5615 0.045 Uiso 0.509(3) calc A 2 GR .
H14E H 0.1482 0.7166 0.6156 0.045 Uiso 0.509(3) calc A 2 GR .
H14F H 0.1680 0.6416 0.5508 0.045 Uiso 0.509(3) calc A 2 GR .
C15' C 0.2754(4) 0.8684(8) 0.6580(4) 0.0295(17) Uani 0.509(3) d A 2 . .
H15D H 0.3236 0.8639 0.6818 0.044 Uiso 0.509(3) calc A 2 GR .
H15E H 0.2478 0.8952 0.6903 0.044 Uiso 0.509(3) calc A 2 GR .
H15F H 0.2693 0.9444 0.6220 0.044 Uiso 0.509(3) calc A 2 GR .
C11' C 0.3356(3) 0.7468(8) 0.3729(3) 0.0232(15) Uani 0.509(3) d A 2 . .
H11D H 0.3090 0.6536 0.3663 0.035 Uiso 0.509(3) calc A 2 GR .
H11E H 0.3587 0.7592 0.3356 0.035 Uiso 0.509(3) calc A 2 GR .
H11F H 0.3051 0.8322 0.3735 0.035 Uiso 0.509(3) calc A 2 GR .
C10' C 0.4167(4) 0.8921(8) 0.4660(4) 0.0278(17) Uani 0.509(3) d A 2 . .
H10D H 0.3773 0.9569 0.4654 0.042 Uiso 0.509(3) calc A 2 GR .
H10E H 0.4422 0.9309 0.4338 0.042 Uiso 0.509(3) calc A 2 GR .
H10F H 0.4464 0.8908 0.5119 0.042 Uiso 0.509(3) calc A 2 GR .
C30' C 0.1632(5) 0.3201(11) 0.2404(5) 0.032(2) Uani 0.509(3) d A 2 . .
H30D H 0.1596 0.2108 0.2353 0.049 Uiso 0.509(3) calc A 2 GR .
H30E H 0.1637 0.3658 0.1964 0.049 Uiso 0.509(3) calc A 2 GR .
H30F H 0.1241 0.3582 0.2564 0.049 Uiso 0.509(3) calc A 2 GR .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Si1 2.1633(17) . ?
Fe1 N4 1.759(3) . ?
Fe1 C26 2.112(4) . ?
Fe1 C27 2.124(3) . ?
Fe1 C22 2.075(4) . ?
Fe1 C24 2.105(4) . ?
Fe1 C25 2.105(4) . ?
Fe1 C23 2.120(4) . ?
Si1 N2 1.857(4) . ?
Si1 N1 1.859(5) . ?
Si1 C1 2.316(5) . ?
Si1 C16 1.912(7) . ?
Si1 C16' 1.985(6) . ?
N2 C1 1.312(7) . ?
N2 C12 1.474(7) . ?
N3 C17 1.251(5) . ?
N3 C22 1.419(4) . ?
N4 N5 1.133(4) . ?
N1 C1 1.341(6) . ?
N1 C8 1.469(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.410(5) . ?
C26 C25 1.404(5) . ?
C27 C22 1.423(5) . ?
C27 C28 1.511(5) . ?
C17 C18 1.513(5) . ?
C17 C16 1.628(7) . ?
C17 C16' 1.411(7) . ?
C22 C23 1.438(5) . ?
C28 H28 0.9800 . ?
C28 H28A 0.9800 . ?
C28 C29 1.704(12) . ?
C28 C30 1.462(10) . ?
C28 C29' 1.342(12) . ?
C28 C30' 1.661(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.386(5) . ?
C6 C5 1.369(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.393(5) . ?
C24 C23 1.406(5) . ?
C25 H25 0.9300 . ?
C7 H7 0.9300 . ?
C7 C2 1.363(5) . ?
C1 C2 1.485(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.361(6) . ?
C4 C3 1.377(6) . ?
C5 H5 0.9300 . ?
C2 C3 1.381(6) . ?
C23 C31 1.545(9) . ?
C23 C31' 1.556(9) . ?
C12 C15 1.661(8) . ?
C12 C14 1.478(9) . ?
C12 C13 1.765(9) . ?
C12 C13' 1.314(9) . ?
C12 C14' 1.468(8) . ?
C12 C15' 1.603(8) . ?
C8 C9 1.619(8) . ?
C8 C10 1.522(9) . ?
C8 C11 1.798(10) . ?
C8 C9' 1.327(9) . ?
C8 C11' 1.625(8) . ?
C8 C10' 1.439(8) . ?
C18 C21 1.738(10) . ?
C18 C20 1.295(9) . ?
C18 C19 1.666(13) . ?
C18 C20' 1.492(8) . ?
C18 C19' 1.374(14) . ?
C18 C21' 1.789(9) . ?
C3 H3 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 C31 1.526(11) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32 C31 1.521(11) . ?
C31 H31 0.9800 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C31' H31' 0.9800 . ?
C31' C32' 1.526(10) . ?
C31' C33' 1.525(10) . ?
C32' H32D 0.9600 . ?
C32' H32E 0.9600 . ?
C32' H32F 0.9600 . ?
C33' H33D 0.9600 . ?
C33' H33E 0.9600 . ?
C33' H33F 0.9600 . ?
C16' H16C 0.9700 . ?
C16' H16D 0.9700 . ?
C20' H20D 0.9600 . ?
C20' H20E 0.9600 . ?
C20' H20F 0.9600 . ?
C19' H19D 0.9600 . ?
C19' H19E 0.9600 . ?
C19' H19F 0.9600 . ?
C21' H21D 0.9600 . ?
C21' H21E 0.9600 . ?
C21' H21F 0.9600 . ?
C29' H29D 0.9600 . ?
C29' H29E 0.9600 . ?
C29' H29F 0.9600 . ?
C9' H9'A 0.9600 . ?
C9' H9'B 0.9600 . ?
C9' H9'C 0.9600 . ?
C13' H13D 0.9600 . ?
C13' H13E 0.9600 . ?
C13' H13F 0.9600 . ?
C14' H14D 0.9600 . ?
C14' H14E 0.9600 . ?
C14' H14F 0.9600 . ?
C15' H15D 0.9600 . ?
C15' H15E 0.9600 . ?
C15' H15F 0.9600 . ?
C11' H11D 0.9600 . ?
C11' H11E 0.9600 . ?
C11' H11F 0.9600 . ?
C10' H10D 0.9600 . ?
C10' H10E 0.9600 . ?
C10' H10F 0.9600 . ?
C30' H30D 0.9600 . ?
C30' H30E 0.9600 . ?
C30' H30F 0.9600 . ?

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
N4 Fe1 Si1 85.91(11) . . ?
N4 Fe1 C26 114.88(15) . . ?
N4 Fe1 C27 142.87(16) . . ?
N4 Fe1 C22 173.06(14) . . ?
N4 Fe1 C24 114.02(17) . . ?
N4 Fe1 C25 103.10(14) . . ?
N4 Fe1 C23 141.98(18) . . ?
C26 Fe1 Si1 137.23(11) . . ?
C26 Fe1 C27 38.87(13) . . ?
C26 Fe1 C23 84.13(15) . . ?
C27 Fe1 Si1 102.35(10) . . ?
C22 Fe1 Si1 87.15(10) . . ?
C22 Fe1 C26 70.70(14) . . ?
C22 Fe1 C27 39.60(14) . . ?
C22 Fe1 C24 71.27(15) . . ?
C22 Fe1 C25 83.83(14) . . ?
C22 Fe1 C23 40.09(15) . . ?
C24 Fe1 Si1 136.85(12) . . ?
C24 Fe1 C26 70.47(15) . . ?
C24 Fe1 C27 84.57(15) . . ?
C24 Fe1 C25 38.65(15) . . ?
C24 Fe1 C23 38.89(14) . . ?
C25 Fe1 Si1 170.98(11) . . ?
C25 Fe1 C26 38.89(14) . . ?
C25 Fe1 C27 70.77(14) . . ?
C25 Fe1 C23 70.40(15) . . ?
C23 Fe1 Si1 102.24(11) . . ?
C23 Fe1 C27 72.22(16) . . ?
Fe1 Si1 C1 129.03(11) . . ?
N2 Si1 Fe1 122.90(17) . . ?
N2 Si1 N1 69.5(2) . . ?
N2 Si1 C1 34.48(19) . . ?
N2 Si1 C16 114.0(2) . . ?
N2 Si1 C16' 98.6(2) . . ?
N1 Si1 Fe1 124.63(16) . . ?
N1 Si1 C1 35.37(19) . . ?
N1 Si1 C16 91.8(2) . . ?
N1 Si1 C16' 117.5(2) . . ?
C16 Si1 Fe1 119.6(2) . . ?
C16 Si1 C1 109.0(2) . . ?
C16 Si1 C16' 35.6(3) . . ?
C16' Si1 Fe1 113.25(19) . . ?
C16' Si1 C1 115.1(2) . . ?
C1 N2 Si1 92.3(3) . . ?
C1 N2 C12 130.1(4) . . ?
C12 N2 Si1 136.2(4) . . ?
C17 N3 C22 129.0(3) . . ?
N5 N4 Fe1 174.8(3) . . ?
C1 N1 Si1 91.3(4) . . ?
C1 N1 C8 131.8(5) . . ?
C8 N1 Si1 136.8(3) . . ?
Fe1 C26 H26 132.3 . . ?
C27 C26 Fe1 71.0(2) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 Fe1 70.3(2) . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 121.0(3) . . ?
C26 C27 Fe1 70.12(19) . . ?
C26 C27 C22 117.6(3) . . ?
C26 C27 C28 121.4(3) . . ?
C22 C27 Fe1 68.3(2) . . ?
C22 C27 C28 120.7(3) . . ?
C28 C27 Fe1 139.0(3) . . ?
N3 C17 C18 120.6(3) . . ?
N3 C17 C16 123.5(4) . . ?
N3 C17 C16' 120.9(4) . . ?
C18 C17 C16 111.3(3) . . ?
C16' C17 C18 112.9(4) . . ?
C16' C17 C16 45.6(4) . . ?
N3 C22 Fe1 136.3(3) . . ?
N3 C22 C27 119.3(3) . . ?
N3 C22 C23 118.5(3) . . ?
C27 C22 Fe1 72.07(19) . . ?
C27 C22 C23 121.9(3) . . ?
C23 C22 Fe1 71.6(2) . . ?
C27 C28 H28 110.3 . . ?
C27 C28 H28A 106.6 . . ?
C27 C28 C29 107.1(5) . . ?
C27 C28 C30' 102.8(5) . . ?
H28 C28 H28A 12.2 . . ?
C29 C28 H28 110.3 . . ?
C29 C28 H28A 101.3 . . ?
C30 C28 C27 114.3(5) . . ?
C30 C28 H28 110.3 . . ?
C30 C28 H28A 121.6 . . ?
C30 C28 C29 104.3(6) . . ?
C30 C28 C30' 26.6(4) . . ?
C29' C28 C27 121.8(6) . . ?
C29' C28 H28 112.2 . . ?
C29' C28 H28A 106.6 . . ?
C29' C28 C29 19.7(6) . . ?
C29' C28 C30 85.6(6) . . ?
C29' C28 C30' 111.6(6) . . ?
C30' C28 H28 94.4 . . ?
C30' C28 H28A 106.6 . . ?
C30' C28 C29 130.8(5) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.4(4) . . ?
Fe1 C24 H24 131.5 . . ?
C25 C24 Fe1 70.7(2) . . ?
C25 C24 H24 119.6 . . ?
C25 C24 C23 120.9(4) . . ?
C23 C24 Fe1 71.1(2) . . ?
C23 C24 H24 119.6 . . ?
Fe1 C25 H25 131.9 . . ?
C26 C25 Fe1 70.8(2) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 Fe1 70.7(2) . . ?
C24 C25 C26 120.9(3) . . ?
C24 C25 H25 119.6 . . ?
C6 C7 H7 120.1 . . ?
C2 C7 C6 119.9(4) . . ?
C2 C7 H7 120.1 . . ?
N2 C1 Si1 53.2(2) . . ?
N2 C1 N1 106.0(4) . . ?
N2 C1 C2 128.1(5) . . ?
N1 C1 Si1 53.4(3) . . ?
N1 C1 C2 125.7(6) . . ?
C2 C1 Si1 170.3(3) . . ?
C5 C4 H4 120.2 . . ?
C5 C4 C3 119.7(4) . . ?
C3 C4 H4 120.2 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0(4) . . ?
C4 C5 H5 120.0 . . ?
C7 C2 C1 118.9(4) . . ?
C7 C2 C3 119.3(4) . . ?
C3 C2 C1 121.9(4) . . ?
C22 C23 Fe1 68.3(2) . . ?
C22 C23 C31 112.7(4) . . ?
C22 C23 C31' 126.3(4) . . ?
C24 C23 Fe1 70.0(2) . . ?
C24 C23 C22 117.8(3) . . ?
C24 C23 C31 126.6(5) . . ?
C24 C23 C31' 115.6(4) . . ?
C31 C23 Fe1 149.3(4) . . ?
C31 C23 C31' 25.3(3) . . ?
C31' C23 Fe1 128.1(4) . . ?
N2 C12 C15 119.8(4) . . ?
N2 C12 C14 120.4(6) . . ?
N2 C12 C13 112.8(4) . . ?
N2 C12 C15' 103.7(5) . . ?
C15 C12 C13 92.4(5) . . ?
C14 C12 C15 106.1(6) . . ?
C14 C12 C13 100.2(5) . . ?
C14 C12 C15' 49.1(4) . . ?
C13' C12 N2 103.0(5) . . ?
C13' C12 C15 38.3(5) . . ?
C13' C12 C14 136.0(7) . . ?
C13' C12 C13 66.6(5) . . ?
C13' C12 C14' 127.4(7) . . ?
C13' C12 C15' 116.5(5) . . ?
C14' C12 N2 94.0(4) . . ?
C14' C12 C15 143.9(6) . . ?
C14' C12 C14 60.5(5) . . ?
C14' C12 C13 60.9(4) . . ?
C14' C12 C15' 106.8(5) . . ?
C15' C12 C15 78.7(5) . . ?
C15' C12 C13 141.8(5) . . ?
N1 C8 C9 116.9(5) . . ?
N1 C8 C10 120.7(5) . . ?
N1 C8 C11 118.4(4) . . ?
N1 C8 C11' 94.5(5) . . ?
C9 C8 C11 93.4(5) . . ?
C9 C8 C11' 65.9(4) . . ?
C10 C8 C9 105.7(5) . . ?
C10 C8 C11 97.0(5) . . ?
C10 C8 C11' 66.8(4) . . ?
C9' C8 N1 98.7(5) . . ?
C9' C8 C9 51.0(5) . . ?
C9' C8 C10 140.6(7) . . ?
C9' C8 C11 59.5(5) . . ?
C9' C8 C11' 114.5(5) . . ?
C9' C8 C10' 129.1(7) . . ?
C11' C8 C11 146.8(6) . . ?
C10' C8 N1 103.7(5) . . ?
C10' C8 C9 139.1(6) . . ?
C10' C8 C10 44.4(4) . . ?
C10' C8 C11 69.6(5) . . ?
C10' C8 C11' 108.6(5) . . ?
C17 C18 C21 105.2(4) . . ?
C17 C18 C19 102.4(5) . . ?
C17 C18 C21' 98.7(4) . . ?
C21 C18 C21' 143.3(5) . . ?
C20 C18 C17 126.3(6) . . ?
C20 C18 C21 109.6(7) . . ?
C20 C18 C19 114.6(8) . . ?
C20 C18 C20' 70.9(6) . . ?
C20 C18 C19' 100.1(8) . . ?
C20 C18 C21' 34.5(5) . . ?
C19 C18 C21 93.6(7) . . ?
C19 C18 C21' 108.1(7) . . ?
C20' C18 C17 109.5(4) . . ?
C20' C18 C21 46.7(4) . . ?
C20' C18 C19 133.9(6) . . ?
C20' C18 C21' 99.2(5) . . ?
C19' C18 C17 121.2(5) . . ?
C19' C18 C21 87.6(7) . . ?
C19' C18 C19 18.8(6) . . ?
C19' C18 C20' 119.4(6) . . ?
C19' C18 C21' 103.4(7) . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C23 C31 H31 106.7 . . ?
C33 C31 C23 109.1(6) . . ?
C33 C31 H31 106.7 . . ?
C32 C31 C23 117.3(7) . . ?
C32 C31 C33 109.8(7) . . ?
C32 C31 H31 106.7 . . ?
Si1 C16 H16A 109.8 . . ?
Si1 C16 H16B 109.8 . . ?
C17 C16 Si1 109.2(4) . . ?
C17 C16 H16A 109.8 . . ?
C17 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
C23 C31' H31' 108.0 . . ?
C32' C31' C23 102.0(6) . . ?
C32' C31' H31' 108.0 . . ?
C33' C31' C23 119.6(6) . . ?
C33' C31' H31' 108.0 . . ?
C33' C31' C32' 110.8(7) . . ?
C31' C32' H32D 109.5 . . ?
C31' C32' H32E 109.5 . . ?
C31' C32' H32F 109.5 . . ?
H32D C32' H32E 109.5 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 109.5 . . ?
C31' C33' H33D 109.5 . . ?
C31' C33' H33E 109.5 . . ?
C31' C33' H33F 109.5 . . ?
H33D C33' H33E 109.5 . . ?
H33D C33' H33F 109.5 . . ?
H33E C33' H33F 109.5 . . ?
Si1 C16' H16C 108.4 . . ?
Si1 C16' H16D 108.4 . . ?
C17 C16' Si1 115.6(4) . . ?
C17 C16' H16C 108.4 . . ?
C17 C16' H16D 108.4 . . ?
H16C C16' H16D 107.4 . . ?
C18 C20' H20D 109.5 . . ?
C18 C20' H20E 109.5 . . ?
C18 C20' H20F 109.5 . . ?
H20D C20' H20E 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C18 C19' H19D 109.5 . . ?
C18 C19' H19E 109.5 . . ?
C18 C19' H19F 109.5 . . ?
H19D C19' H19E 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C18 C21' H21D 109.5 . . ?
C18 C21' H21E 109.5 . . ?
C18 C21' H21F 109.5 . . ?
H21D C21' H21E 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C28 C29' H29D 109.5 . . ?
C28 C29' H29E 109.5 . . ?
C28 C29' H29F 109.5 . . ?
H29D C29' H29E 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C8 C9' H9'A 109.5 . . ?
C8 C9' H9'B 109.5 . . ?
C8 C9' H9'C 109.5 . . ?
H9'A C9' H9'B 109.5 . . ?
H9'A C9' H9'C 109.5 . . ?
H9'B C9' H9'C 109.5 . . ?
C12 C13' H13D 109.5 . . ?
C12 C13' H13E 109.5 . . ?
C12 C13' H13F 109.5 . . ?
H13D C13' H13E 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C12 C14' H14D 109.5 . . ?
C12 C14' H14E 109.5 . . ?
C12 C14' H14F 109.5 . . ?
H14D C14' H14E 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C12 C15' H15D 109.5 . . ?
C12 C15' H15E 109.5 . . ?
C12 C15' H15F 109.5 . . ?
H15D C15' H15E 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C8 C11' H11D 109.5 . . ?
C8 C11' H11E 109.5 . . ?
C8 C11' H11F 109.5 . . ?
H11D C11' H11E 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
C8 C10' H10D 109.5 . . ?
C8 C10' H10E 109.5 . . ?
C8 C10' H10F 109.5 . . ?
H10D C10' H10E 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C28 C30' H30D 109.5 . . ?
C28 C30' H30E 109.5 . . ?
C28 C30' H30F 109.5 . . ?
H30D C30' H30E 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 Si1 N2 C1 112.5(3) . . . . ?
Fe1 Si1 N2 C12 -54.1(5) . . . . ?
Fe1 Si1 N1 C1 -110.4(3) . . . . ?
Fe1 Si1 N1 C8 65.1(5) . . . . ?
Fe1 Si1 C1 N2 -93.1(3) . . . . ?
Fe1 Si1 C1 N1 97.0(3) . . . . ?
Fe1 Si1 C1 C2 9(3) . . . . ?
Fe1 Si1 C16 C17 41.8(4) . . . . ?
Fe1 Si1 C16' C17 -45.9(5) . . . . ?
Fe1 C26 C27 C22 -50.8(3) . . . . ?
Fe1 C26 C27 C28 136.0(3) . . . . ?
Fe1 C26 C25 C24 52.0(3) . . . . ?
Fe1 C27 C22 N3 133.6(3) . . . . ?
Fe1 C27 C22 C23 -53.8(3) . . . . ?
Fe1 C27 C28 C29 63.5(7) . . . . ?
Fe1 C27 C28 C30 178.5(5) . . . . ?
Fe1 C27 C28 C29' 78.1(8) . . . . ?
Fe1 C27 C28 C30' -156.2(5) . . . . ?
Fe1 C22 C23 C24 -51.3(3) . . . . ?
Fe1 C22 C23 C31 146.8(5) . . . . ?
Fe1 C22 C23 C31' 122.1(5) . . . . ?
Fe1 C24 C25 C26 -52.0(3) . . . . ?
Fe1 C24 C23 C22 50.5(3) . . . . ?
Fe1 C24 C23 C31 -150.4(6) . . . . ?
Fe1 C24 C23 C31' -123.6(5) . . . . ?
Fe1 C23 C31 C33 -85.5(10) . . . . ?
Fe1 C23 C31 C32 148.9(7) . . . . ?
Fe1 C23 C31' C32' 177.2(4) . . . . ?
Fe1 C23 C31' C33' -60.2(9) . . . . ?
Si1 Fe1 N4 N5 8(5) . . . . ?
Si1 Fe1 C26 C27 -32.9(3) . . . . ?
Si1 Fe1 C26 C25 -167.51(18) . . . . ?
Si1 Fe1 C27 C26 157.8(2) . . . . ?
Si1 Fe1 C27 C22 -69.9(2) . . . . ?
Si1 Fe1 C27 C28 42.4(4) . . . . ?
Si1 Fe1 C22 N3 -0.6(4) . . . . ?
Si1 Fe1 C22 C27 113.33(19) . . . . ?
Si1 Fe1 C22 C23 -112.9(2) . . . . ?
Si1 Fe1 C24 C25 168.03(18) . . . . ?
Si1 Fe1 C24 C23 34.0(3) . . . . ?
Si1 Fe1 C25 C26 69.4(9) . . . . ?
Si1 Fe1 C25 C24 -64.8(9) . . . . ?
Si1 Fe1 C23 C22 70.3(2) . . . . ?
Si1 Fe1 C23 C24 -156.9(2) . . . . ?
Si1 Fe1 C23 C31 -27.9(8) . . . . ?
Si1 Fe1 C23 C31' -49.5(5) . . . . ?
Si1 N2 C1 N1 8.4(3) . . . . ?
Si1 N2 C1 C2 -168.0(4) . . . . ?
Si1 N2 C12 C15 116.9(5) . . . . ?
Si1 N2 C12 C14 -108.1(6) . . . . ?
Si1 N2 C12 C13 9.9(6) . . . . ?
Si1 N2 C12 C13' 79.7(6) . . . . ?
Si1 N2 C12 C14' -50.2(6) . . . . ?
Si1 N2 C12 C15' -158.5(4) . . . . ?
Si1 N1 C1 N2 -8.4(3) . . . . ?
Si1 N1 C1 C2 168.1(3) . . . . ?
Si1 N1 C8 C9 -26.1(8) . . . . ?
Si1 N1 C8 C10 104.8(6) . . . . ?
Si1 N1 C8 C11 -136.5(5) . . . . ?
Si1 N1 C8 C9' -76.5(6) . . . . ?
Si1 N1 C8 C11' 39.2(6) . . . . ?
Si1 N1 C8 C10' 149.5(5) . . . . ?
Si1 C1 C2 C7 -2(3) . . . . ?
Si1 C1 C2 C3 177(2) . . . . ?
N2 Si1 N1 C1 6.1(3) . . . . ?
N2 Si1 N1 C8 -178.3(5) . . . . ?
N2 Si1 C1 N1 -169.9(4) . . . . ?
N2 Si1 C1 C2 102(3) . . . . ?
N2 Si1 C16 C17 -117.6(4) . . . . ?
N2 Si1 C16' C17 -177.5(4) . . . . ?
N2 C1 C2 C7 92.3(6) . . . . ?
N2 C1 C2 C3 -88.0(7) . . . . ?
N3 C17 C18 C21 -25.5(6) . . . . ?
N3 C17 C18 C20 103.7(9) . . . . ?
N3 C17 C18 C19 -122.7(7) . . . . ?
N3 C17 C18 C20' 23.5(7) . . . . ?
N3 C17 C18 C19' -122.0(9) . . . . ?
N3 C17 C18 C21' 126.5(5) . . . . ?
N3 C17 C16 Si1 -44.6(6) . . . . ?
N3 C17 C16' Si1 49.8(6) . . . . ?
N3 C22 C23 Fe1 -133.3(3) . . . . ?
N3 C22 C23 C24 175.4(4) . . . . ?
N3 C22 C23 C31 13.5(6) . . . . ?
N3 C22 C23 C31' -11.2(7) . . . . ?
N4 Fe1 Si1 N2 -42.8(2) . . . . ?
N4 Fe1 Si1 N1 43.8(2) . . . . ?
N4 Fe1 Si1 C1 -0.5(3) . . . . ?
N4 Fe1 Si1 C16 159.7(3) . . . . ?
N4 Fe1 Si1 C16' -161.0(3) . . . . ?
N4 Fe1 C26 C27 -145.6(2) . . . . ?
N4 Fe1 C26 C25 79.8(3) . . . . ?
N4 Fe1 C27 C26 58.1(3) . . . . ?
N4 Fe1 C27 C22 -169.5(2) . . . . ?
N4 Fe1 C27 C28 -57.2(5) . . . . ?
N4 Fe1 C22 N3 0.9(17) . . . . ?
N4 Fe1 C22 C27 114.8(14) . . . . ?
N4 Fe1 C22 C23 -111.4(14) . . . . ?
N4 Fe1 C24 C25 -80.8(3) . . . . ?
N4 Fe1 C24 C23 145.2(2) . . . . ?
N4 Fe1 C25 C26 -113.5(2) . . . . ?
N4 Fe1 C25 C24 112.2(3) . . . . ?
N4 Fe1 C23 C22 169.5(2) . . . . ?
N4 Fe1 C23 C24 -57.8(3) . . . . ?
N4 Fe1 C23 C31 71.2(8) . . . . ?
N4 Fe1 C23 C31' 49.6(6) . . . . ?
N1 Si1 N2 C1 -6.2(3) . . . . ?
N1 Si1 N2 C12 -172.9(5) . . . . ?
N1 Si1 C1 N2 169.9(4) . . . . ?
N1 Si1 C1 C2 -88(3) . . . . ?
N1 Si1 C16 C17 174.0(4) . . . . ?
N1 Si1 C16' C17 111.2(4) . . . . ?
N1 C1 C2 C7 -83.4(6) . . . . ?
N1 C1 C2 C3 96.3(7) . . . . ?
C26 Fe1 Si1 N2 -165.8(2) . . . . ?
C26 Fe1 Si1 N1 -79.2(2) . . . . ?
C26 Fe1 Si1 C1 -123.4(3) . . . . ?
C26 Fe1 Si1 C16 36.7(3) . . . . ?
C26 Fe1 Si1 C16' 76.1(3) . . . . ?
C26 Fe1 N4 N5 149(5) . . . . ?
C26 Fe1 C27 C22 132.3(3) . . . . ?
C26 Fe1 C27 C28 -115.4(5) . . . . ?
C26 Fe1 C22 N3 -143.3(5) . . . . ?
C26 Fe1 C22 C27 -29.4(2) . . . . ?
C26 Fe1 C22 C23 104.4(2) . . . . ?
C26 Fe1 C24 C25 28.5(2) . . . . ?
C26 Fe1 C24 C23 -105.5(3) . . . . ?
C26 Fe1 C25 C24 -134.2(3) . . . . ?
C26 Fe1 C23 C22 -66.8(2) . . . . ?
C26 Fe1 C23 C24 65.9(2) . . . . ?
C26 Fe1 C23 C31 -165.0(8) . . . . ?
C26 Fe1 C23 C31' 173.3(5) . . . . ?
C26 C27 C22 Fe1 51.7(3) . . . . ?
C26 C27 C22 N3 -174.8(3) . . . . ?
C26 C27 C22 C23 -2.1(5) . . . . ?
C26 C27 C28 C29 -31.9(6) . . . . ?
C26 C27 C28 C30 83.1(6) . . . . ?
C26 C27 C28 C29' -17.4(8) . . . . ?
C26 C27 C28 C30' 108.4(5) . . . . ?
C27 Fe1 Si1 N2 173.8(2) . . . . ?
C27 Fe1 Si1 N1 -99.58(19) . . . . ?
C27 Fe1 Si1 C1 -143.9(2) . . . . ?
C27 Fe1 Si1 C16 16.3(3) . . . . ?
C27 Fe1 Si1 C16' 55.6(3) . . . . ?
C27 Fe1 N4 N5 113(5) . . . . ?
C27 Fe1 C26 C25 -134.6(3) . . . . ?
C27 Fe1 C22 N3 -113.9(5) . . . . ?
C27 Fe1 C22 C23 133.8(3) . . . . ?
C27 Fe1 C24 C25 65.7(2) . . . . ?
C27 Fe1 C24 C23 -68.2(3) . . . . ?
C27 Fe1 C25 C26 28.2(2) . . . . ?
C27 Fe1 C25 C24 -106.0(3) . . . . ?
C27 Fe1 C23 C22 -28.9(2) . . . . ?
C27 Fe1 C23 C24 103.8(3) . . . . ?
C27 Fe1 C23 C31 -127.1(8) . . . . ?
C27 Fe1 C23 C31' -148.8(5) . . . . ?
C27 C26 C25 Fe1 -51.8(3) . . . . ?
C27 C26 C25 C24 0.2(5) . . . . ?
C27 C22 C23 Fe1 54.0(3) . . . . ?
C27 C22 C23 C24 2.7(6) . . . . ?
C27 C22 C23 C31 -159.2(5) . . . . ?
C27 C22 C23 C31' 176.0(5) . . . . ?
C17 N3 C22 Fe1 0.3(7) . . . . ?
C17 N3 C22 C27 -94.0(6) . . . . ?
C17 N3 C22 C23 93.1(5) . . . . ?
C22 Fe1 Si1 N2 137.0(2) . . . . ?
C22 Fe1 Si1 N1 -136.39(19) . . . . ?
C22 Fe1 Si1 C1 179.3(2) . . . . ?
C22 Fe1 Si1 C16 -20.5(3) . . . . ?
C22 Fe1 Si1 C16' 18.8(2) . . . . ?
C22 Fe1 N4 N5 6(6) . . . . ?
C22 Fe1 C26 C27 30.0(2) . . . . ?
C22 Fe1 C26 C25 -104.7(2) . . . . ?
C22 Fe1 C27 C26 -132.3(3) . . . . ?
C22 Fe1 C27 C28 112.3(5) . . . . ?
C22 Fe1 C24 C25 104.0(3) . . . . ?
C22 Fe1 C24 C23 -30.0(2) . . . . ?
C22 Fe1 C25 C26 66.7(2) . . . . ?
C22 Fe1 C25 C24 -67.5(2) . . . . ?
C22 Fe1 C23 C24 132.7(3) . . . . ?
C22 Fe1 C23 C31 -98.2(8) . . . . ?
C22 Fe1 C23 C31' -119.9(5) . . . . ?
C22 N3 C17 C18 -179.9(4) . . . . ?
C22 N3 C17 C16 26.2(7) . . . . ?
C22 N3 C17 C16' -28.2(7) . . . . ?
C22 C27 C28 C29 155.1(5) . . . . ?
C22 C27 C28 C30 -89.9(6) . . . . ?
C22 C27 C28 C29' 169.6(7) . . . . ?
C22 C27 C28 C30' -64.6(5) . . . . ?
C22 C23 C31 C33 -170.9(5) . . . . ?
C22 C23 C31 C32 63.5(8) . . . . ?
C22 C23 C31' C32' 87.7(7) . . . . ?
C22 C23 C31' C33' -149.8(6) . . . . ?
C28 C27 C22 Fe1 -135.1(3) . . . . ?
C28 C27 C22 N3 -1.5(5) . . . . ?
C28 C27 C22 C23 171.2(3) . . . . ?
C6 C7 C2 C1 -179.8(4) . . . . ?
C6 C7 C2 C3 0.5(7) . . . . ?
C24 Fe1 Si1 N2 78.6(3) . . . . ?
C24 Fe1 Si1 N1 165.2(2) . . . . ?
C24 Fe1 Si1 C1 120.9(3) . . . . ?
C24 Fe1 Si1 C16 -79.0(3) . . . . ?
C24 Fe1 Si1 C16' -39.6(3) . . . . ?
C24 Fe1 N4 N5 -133(5) . . . . ?
C24 Fe1 C26 C27 106.3(2) . . . . ?
C24 Fe1 C26 C25 -28.3(2) . . . . ?
C24 Fe1 C27 C26 -65.4(2) . . . . ?
C24 Fe1 C27 C22 67.0(2) . . . . ?
C24 Fe1 C27 C28 179.3(4) . . . . ?
C24 Fe1 C22 N3 141.4(5) . . . . ?
C24 Fe1 C22 C27 -104.7(2) . . . . ?
C24 Fe1 C22 C23 29.1(2) . . . . ?
C24 Fe1 C25 C26 134.2(3) . . . . ?
C24 Fe1 C23 C22 -132.7(3) . . . . ?
C24 Fe1 C23 C31 129.0(9) . . . . ?
C24 Fe1 C23 C31' 107.4(6) . . . . ?
C24 C23 C31 C33 29.1(9) . . . . ?
C24 C23 C31 C32 -96.5(8) . . . . ?
C24 C23 C31' C32' -98.9(6) . . . . ?
C24 C23 C31' C33' 23.7(9) . . . . ?
C25 Fe1 Si1 N2 134.3(8) . . . . ?
C25 Fe1 Si1 N1 -139.1(8) . . . . ?
C25 Fe1 Si1 C1 176.6(8) . . . . ?
C25 Fe1 Si1 C16 -23.3(9) . . . . ?
C25 Fe1 Si1 C16' 16.1(9) . . . . ?
C25 Fe1 N4 N5 -172(5) . . . . ?
C25 Fe1 C26 C27 134.6(3) . . . . ?
C25 Fe1 C27 C26 -28.3(2) . . . . ?
C25 Fe1 C27 C22 104.1(2) . . . . ?
C25 Fe1 C27 C28 -143.6(5) . . . . ?
C25 Fe1 C22 N3 179.0(4) . . . . ?
C25 Fe1 C22 C27 -67.1(2) . . . . ?
C25 Fe1 C22 C23 66.7(2) . . . . ?
C25 Fe1 C24 C23 -134.0(4) . . . . ?
C25 Fe1 C23 C22 -104.2(2) . . . . ?
C25 Fe1 C23 C24 28.5(2) . . . . ?
C25 Fe1 C23 C31 157.5(8) . . . . ?
C25 Fe1 C23 C31' 135.9(5) . . . . ?
C25 C26 C27 Fe1 51.4(3) . . . . ?
C25 C26 C27 C22 0.6(5) . . . . ?
C25 C26 C27 C28 -172.6(3) . . . . ?
C25 C24 C23 Fe1 -52.3(4) . . . . ?
C25 C24 C23 C22 -1.8(6) . . . . ?
C25 C24 C23 C31 157.3(6) . . . . ?
C25 C24 C23 C31' -175.9(5) . . . . ?
C7 C6 C5 C4 -1.0(7) . . . . ?
C7 C2 C3 C4 -1.2(10) . . . . ?
C1 Si1 N2 C12 -166.6(6) . . . . ?
C1 Si1 N1 C8 175.6(6) . . . . ?
C1 Si1 C16 C17 -154.3(3) . . . . ?
C1 Si1 C16' C17 150.7(4) . . . . ?
C1 N2 C12 C15 -45.5(8) . . . . ?
C1 N2 C12 C14 89.5(7) . . . . ?
C1 N2 C12 C13 -152.5(5) . . . . ?
C1 N2 C12 C13' -82.7(7) . . . . ?
C1 N2 C12 C14' 147.4(5) . . . . ?
C1 N2 C12 C15' 39.1(6) . . . . ?
C1 N1 C8 C9 148.0(5) . . . . ?
C1 N1 C8 C10 -81.2(7) . . . . ?
C1 N1 C8 C11 37.5(7) . . . . ?
C1 N1 C8 C9' 97.5(6) . . . . ?
C1 N1 C8 C11' -146.8(5) . . . . ?
C1 N1 C8 C10' -36.4(7) . . . . ?
C1 C2 C3 C4 179.1(6) . . . . ?
C5 C6 C7 C2 0.6(6) . . . . ?
C5 C4 C3 C2 0.8(11) . . . . ?
C23 Fe1 Si1 N2 99.6(2) . . . . ?
C23 Fe1 Si1 N1 -173.77(19) . . . . ?
C23 Fe1 Si1 C1 141.9(2) . . . . ?
C23 Fe1 Si1 C16 -57.9(3) . . . . ?
C23 Fe1 Si1 C16' -18.6(3) . . . . ?
C23 Fe1 N4 N5 -97(5) . . . . ?
C23 Fe1 C26 C27 68.8(2) . . . . ?
C23 Fe1 C26 C25 -65.8(2) . . . . ?
C23 Fe1 C27 C26 -103.1(2) . . . . ?
C23 Fe1 C27 C22 29.2(2) . . . . ?
C23 Fe1 C27 C28 141.5(5) . . . . ?
C23 Fe1 C22 N3 112.3(5) . . . . ?
C23 Fe1 C22 C27 -133.8(3) . . . . ?
C23 Fe1 C24 C25 134.0(4) . . . . ?
C23 Fe1 C25 C26 105.6(2) . . . . ?
C23 Fe1 C25 C24 -28.7(2) . . . . ?
C23 C24 C25 Fe1 52.5(4) . . . . ?
C23 C24 C25 C26 0.4(6) . . . . ?
C12 N2 C1 Si1 167.9(6) . . . . ?
C12 N2 C1 N1 176.4(4) . . . . ?
C12 N2 C1 C2 0.0(8) . . . . ?
C8 N1 C1 Si1 -175.9(6) . . . . ?
C8 N1 C1 N2 175.6(5) . . . . ?
C8 N1 C1 C2 -7.9(7) . . . . ?
C18 C17 C16 Si1 159.3(4) . . . . ?
C18 C17 C16' Si1 -156.5(3) . . . . ?
C3 C4 C5 C6 0.3(9) . . . . ?
C31 C23 C31' C32' 23.3(11) . . . . ?
C31 C23 C31' C33' 145.8(18) . . . . ?
C16 Si1 N2 C1 -88.8(3) . . . . ?
C16 Si1 N2 C12 104.5(5) . . . . ?
C16 Si1 N1 C1 121.1(3) . . . . ?
C16 Si1 N1 C8 -63.3(5) . . . . ?
C16 Si1 C1 N2 105.1(3) . . . . ?
C16 Si1 C1 N1 -64.8(3) . . . . ?
C16 Si1 C1 C2 -153(3) . . . . ?
C16 Si1 C16' C17 62.9(5) . . . . ?
C16 C17 C18 C21 131.4(5) . . . . ?
C16 C17 C18 C20 -99.5(8) . . . . ?
C16 C17 C18 C19 34.2(7) . . . . ?
C16 C17 C18 C20' -179.7(5) . . . . ?
C16 C17 C18 C19' 34.9(9) . . . . ?
C16 C17 C18 C21' -76.6(5) . . . . ?
C16 C17 C16' Si1 -58.5(5) . . . . ?
C31' C23 C31 C33 -42.8(11) . . . . ?
C31' C23 C31 C32 -168.4(18) . . . . ?
C16' Si1 N2 C1 -122.5(3) . . . . ?
C16' Si1 N2 C12 70.9(5) . . . . ?
C16' Si1 N1 C1 95.3(3) . . . . ?
C16' Si1 N1 C8 -89.1(5) . . . . ?
C16' Si1 C1 N2 67.1(4) . . . . ?
C16' Si1 C1 N1 -102.8(4) . . . . ?
C16' Si1 C1 C2 169(3) . . . . ?
C16' Si1 C16 C17 -47.4(4) . . . . ?
C16' C17 C18 C21 -179.2(5) . . . . ?
C16' C17 C18 C20 -50.1(9) . . . . ?
C16' C17 C18 C19 83.6(7) . . . . ?
C16' C17 C18 C20' -130.3(6) . . . . ?
C16' C17 C18 C19' 84.3(9) . . . . ?
C16' C17 C18 C21' -27.2(5) . . . . ?
C16' C17 C16 Si1 57.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sa
_database_code_depnum_ccdc_archive 'CCDC 1831331'
_audit_update_record             
;
2018-03-21 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;
_audit_creation_date             2017-04-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/8
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H51 Br2 Fe N3 Si, C7 H8'
_chemical_formula_sum            'C40 H59 Br2 Fe N3 Si'
_chemical_formula_weight         825.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.408(4)
_cell_length_b                   19.199(5)
_cell_length_c                   17.680(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.503(6)
_cell_angle_gamma                90
_cell_volume                     4176(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1683
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   0.679
_shelx_estimated_absorpt_T_min   0.628
_exptl_absorpt_coefficient_mu    2.333
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2476
_diffrn_reflns_av_unetI/netI     0.2809
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44783
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_min         3.016
_diffrn_ambient_temperature      386.3
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Xtalab P200'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3310
_reflns_number_total             9559
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         9559
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.3038
_refine_ls_R_factor_gt           0.1076
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0700P)²+16.4499P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1724
_refine_ls_wR_factor_ref         0.2438
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C34-C35 = C34'-C35'
 1.5 with sigma of 0.01
 C34-C36 \\sim C34-C40 \\sim C34'-C36' \\sim C34'-C40'
 with sigma of 0.01
3. Restrained planarity
 C34, C35, C36, C37, C38, C39, C40
 with sigma of 0.01
 C34', C35', C36', C37', C38', C39', C40'
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37)
\\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq,
Uanis(C34') \\sim Ueq, Uanis(C35') \\sim Ueq, Uanis(C36') \\sim Ueq,
Uanis(C37') \\sim Ueq, Uanis(C38') \\sim Ueq, Uanis(C39') \\sim Ueq,
Uanis(C40') \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C34')=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C35')=Sof(C36')=Sof(H36')=
 Sof(C37')=Sof(H37')=Sof(C38')=Sof(H38')=Sof(C39')=Sof(H39')=Sof(C40')=
 Sof(H40')=1-FVAR(1)
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C35)=Sof(C36)=Sof(H36)=Sof(C37)=
 Sof(H37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C28(H28), C31(H31)
6.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B)
6.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C24(H24), C25(H25),
 C26(H26), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C36'(H36'),
 C37'(H37'), C38'(H38'), C39'(H39'), C40'(H40')
6.d Fitted hexagon refined as free rotating group:
 C35(C36,C37,C38,C39,C40), C35'(C36',C37',C38',C39',C40')
6.e Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,
 H21B,H21C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C),
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C34'(H34D,H34E,H34F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.45538(11) 0.58598(5) 0.03821(8) 0.0700(5) Uani 1 1 d . . . . .
Br2 Br 0.21734(11) 0.45546(6) -0.05865(8) 0.0752(4) Uani 1 1 d . . . . .
Fe1 Fe 0.38509(12) 0.46517(7) 0.01896(9) 0.0510(5) Uani 1 1 d . . . . .
Si1 Si 0.3927(2) 0.39763(12) 0.13640(16) 0.0367(7) Uani 1 1 d . . . . .
N1 N 0.5216(6) 0.3908(4) 0.2000(4) 0.036(2) Uani 1 1 d . . . . .
N2 N 0.4467(6) 0.3089(3) 0.1317(4) 0.0310(18) Uani 1 1 d . . . . .
N3 N 0.0897(6) 0.3771(4) 0.1756(4) 0.0336(19) Uani 1 1 d . . . . .
C1 C 0.5349(8) 0.3246(5) 0.1793(5) 0.036(2) Uani 1 1 d . . . . .
C2 C 0.5894(8) 0.4344(5) 0.2561(6) 0.044(3) Uani 1 1 d . . . . .
C3 C 0.5365(9) 0.5052(5) 0.2524(8) 0.080(4) Uani 1 1 d . . . . .
H3A H 0.5370 0.5249 0.2013 0.119 Uiso 1 1 calc GR . . . .
H3B H 0.5768 0.5359 0.2903 0.119 Uiso 1 1 calc GR . . . .
H3C H 0.4613 0.5007 0.2631 0.119 Uiso 1 1 calc GR . . . .
C4 C 0.7021(8) 0.4436(6) 0.2370(8) 0.079(4) Uani 1 1 d . . . . .
H4A H 0.7406 0.3989 0.2426 0.118 Uiso 1 1 calc GR . . . .
H4B H 0.7407 0.4779 0.2715 0.118 Uiso 1 1 calc GR . . . .
H4C H 0.6991 0.4599 0.1842 0.118 Uiso 1 1 calc GR . . . .
C5 C 0.5908(15) 0.4048(7) 0.3351(8) 0.124(6) Uani 1 1 d . . . . .
H5A H 0.5160 0.3966 0.3452 0.185 Uiso 1 1 calc GR . . . .
H5B H 0.6264 0.4378 0.3726 0.185 Uiso 1 1 calc GR . . . .
H5C H 0.6308 0.3607 0.3388 0.185 Uiso 1 1 calc GR . . . .
C6 C 0.4186(7) 0.2454(4) 0.0868(5) 0.035(2) Uani 1 1 d . . . . .
C7 C 0.3276(8) 0.2661(5) 0.0239(6) 0.049(3) Uani 1 1 d . . . . .
H7A H 0.2701 0.2903 0.0466 0.074 Uiso 1 1 calc GR . . . .
H7B H 0.2975 0.2242 -0.0026 0.074 Uiso 1 1 calc GR . . . .
H7C H 0.3568 0.2970 -0.0125 0.074 Uiso 1 1 calc GR . . . .
C8 C 0.3766(9) 0.1910(5) 0.1385(6) 0.057(3) Uani 1 1 d . . . . .
H8A H 0.4355 0.1769 0.1779 0.086 Uiso 1 1 calc GR . . . .
H8B H 0.3504 0.1502 0.1081 0.086 Uiso 1 1 calc GR . . . .
H8C H 0.3168 0.2107 0.1627 0.086 Uiso 1 1 calc GR . . . .
C9 C 0.5131(8) 0.2169(5) 0.0494(6) 0.052(3) Uani 1 1 d . . . . .
H9A H 0.5445 0.2544 0.0217 0.079 Uiso 1 1 calc GR . . . .
H9B H 0.4869 0.1797 0.0136 0.079 Uiso 1 1 calc GR . . . .
H9C H 0.5686 0.1983 0.0886 0.079 Uiso 1 1 calc GR . . . .
C10 C 0.6281(7) 0.2789(5) 0.2044(6) 0.037(2) Uani 1 1 d . . . . .
C11 C 0.6221(8) 0.2317(5) 0.2634(6) 0.046(3) Uani 1 1 d . . . . .
H11 H 0.5582 0.2294 0.2877 0.056 Uiso 1 1 calc R . . . .
C12 C 0.7088(10) 0.1883(5) 0.2867(6) 0.060(3) Uani 1 1 d . . . . .
H12 H 0.7030 0.1548 0.3255 0.072 Uiso 1 1 calc R . . . .
C13 C 0.8038(9) 0.1931(5) 0.2544(7) 0.059(3) Uani 1 1 d . . . . .
H13 H 0.8648 0.1650 0.2725 0.071 Uiso 1 1 calc R . . . .
C14 C 0.8089(9) 0.2395(5) 0.1952(6) 0.053(3) Uani 1 1 d . . . . .
H14 H 0.8730 0.2418 0.1713 0.064 Uiso 1 1 calc R . . . .
C15 C 0.7232(8) 0.2819(5) 0.1707(6) 0.045(3) Uani 1 1 d . . . . .
H15 H 0.7286 0.3138 0.1303 0.054 Uiso 1 1 calc R . . . .
C16 C 0.2886(7) 0.3903(4) 0.2062(6) 0.038(2) Uani 1 1 d . . . . .
H16A H 0.2843 0.3402 0.2189 0.046 Uiso 1 1 calc R . . . .
H16B H 0.3207 0.4141 0.2535 0.046 Uiso 1 1 calc R . . . .
C17 C 0.1728(7) 0.4159(5) 0.1894(5) 0.033(2) Uani 1 1 d . . . . .
C18 C 0.1500(8) 0.4939(5) 0.1981(6) 0.048(3) Uani 1 1 d . . . . .
C19 C 0.0374(9) 0.5122(6) 0.1733(10) 0.113(6) Uani 1 1 d . . . . .
H19A H 0.0164 0.4957 0.1209 0.169 Uiso 1 1 calc GR . . . .
H19B H 0.0289 0.5629 0.1750 0.169 Uiso 1 1 calc GR . . . .
H19C H -0.0093 0.4903 0.2071 0.169 Uiso 1 1 calc GR . . . .
C20 C 0.2253(9) 0.5392(5) 0.1615(8) 0.083(4) Uani 1 1 d . . . . .
H20A H 0.3001 0.5311 0.1853 0.124 Uiso 1 1 calc GR . . . .
H20B H 0.2060 0.5881 0.1681 0.124 Uiso 1 1 calc GR . . . .
H20C H 0.2194 0.5283 0.1069 0.124 Uiso 1 1 calc GR . . . .
C21 C 0.1768(12) 0.5103(6) 0.2859(7) 0.092(5) Uani 1 1 d . . . . .
H21A H 0.1303 0.4819 0.3144 0.137 Uiso 1 1 calc GR . . . .
H21B H 0.1636 0.5597 0.2947 0.137 Uiso 1 1 calc GR . . . .
H21C H 0.2533 0.4993 0.3030 0.137 Uiso 1 1 calc GR . . . .
C22 C 0.0928(7) 0.3039(4) 0.1715(5) 0.029(2) Uani 1 1 d . . . . .
C23 C 0.0630(7) 0.2728(5) 0.0994(5) 0.035(2) Uani 1 1 d . . . . .
C24 C 0.0599(7) 0.2000(5) 0.0950(6) 0.039(2) Uani 1 1 d . . . . .
H24 H 0.0432 0.1780 0.0468 0.047 Uiso 1 1 calc R . . . .
C25 C 0.0809(8) 0.1601(5) 0.1601(7) 0.047(3) Uani 1 1 d . . . . .
H25 H 0.0787 0.1108 0.1565 0.056 Uiso 1 1 calc R . . . .
C26 C 0.1054(7) 0.1918(5) 0.2311(6) 0.044(3) Uani 1 1 d . . . . .
H26 H 0.1175 0.1636 0.2756 0.053 Uiso 1 1 calc R . . . .
C27 C 0.1125(6) 0.2633(4) 0.2380(5) 0.030(2) Uani 1 1 d . . . . .
C28 C 0.0280(7) 0.3188(5) 0.0298(5) 0.040(2) Uani 1 1 d . . . . .
H28 H 0.0787 0.3595 0.0322 0.048 Uiso 1 1 calc R . . . .
C29 C -0.0859(8) 0.3467(5) 0.0338(6) 0.055(3) Uani 1 1 d . . . . .
H29A H -0.1378 0.3080 0.0296 0.083 Uiso 1 1 calc GR . . . .
H29B H -0.1057 0.3795 -0.0083 0.083 Uiso 1 1 calc GR . . . .
H29C H -0.0877 0.3707 0.0825 0.083 Uiso 1 1 calc GR . . . .
C30 C 0.0316(8) 0.2825(5) -0.0460(6) 0.052(3) Uani 1 1 d . . . . .
H30A H 0.1048 0.2640 -0.0480 0.078 Uiso 1 1 calc GR . . . .
H30B H 0.0134 0.3159 -0.0876 0.078 Uiso 1 1 calc GR . . . .
H30C H -0.0211 0.2442 -0.0513 0.078 Uiso 1 1 calc GR . . . .
C31 C 0.1313(7) 0.2975(5) 0.3160(5) 0.039(2) Uani 1 1 d . . . . .
H31 H 0.1727 0.3414 0.3098 0.047 Uiso 1 1 calc R . . . .
C32 C 0.0234(9) 0.3190(7) 0.3411(6) 0.071(4) Uani 1 1 d . . . . .
H32A H -0.0219 0.3414 0.2985 0.106 Uiso 1 1 calc GR . . . .
H32B H 0.0367 0.3517 0.3839 0.106 Uiso 1 1 calc GR . . . .
H32C H -0.0140 0.2776 0.3572 0.106 Uiso 1 1 calc GR . . . .
C33 C 0.1992(9) 0.2548(5) 0.3768(6) 0.058(3) Uani 1 1 d . . . . .
H33A H 0.1610 0.2114 0.3853 0.088 Uiso 1 1 calc GR . . . .
H33B H 0.2108 0.2815 0.4245 0.088 Uiso 1 1 calc GR . . . .
H33C H 0.2696 0.2440 0.3601 0.088 Uiso 1 1 calc GR . . . .
C34 C 0.9218(13) 0.5158(10) 0.3922(10) 0.127(10) Uani 0.654(19) 1 d D U P A 1
H34A H 0.9891 0.5268 0.4256 0.191 Uiso 0.654(19) 1 calc GR . P A 1
H34B H 0.9117 0.5491 0.3499 0.191 Uiso 0.654(19) 1 calc GR . P A 1
H34C H 0.9266 0.4685 0.3719 0.191 Uiso 0.654(19) 1 calc GR . P A 1
C35 C 0.8279(10) 0.5201(6) 0.4366(7) 0.076(7) Uani 0.654(19) 1 d D U P A 1
C36 C 0.8042(12) 0.4641(6) 0.4814(8) 0.088(7) Uani 0.654(19) 1 d DG U P A 1
H36 H 0.8477 0.4233 0.4836 0.106 Uiso 0.654(19) 1 calc R . P A 1
C37 C 0.7167(13) 0.4679(8) 0.5229(8) 0.096(8) Uani 0.654(19) 1 d G U P A 1
H37 H 0.7004 0.4296 0.5535 0.115 Uiso 0.654(19) 1 calc R . P A 1
C38 C 0.6529(11) 0.5276(9) 0.5197(8) 0.101(8) Uani 0.654(19) 1 d G U P A 1
H38 H 0.5931 0.5301 0.5481 0.121 Uiso 0.654(19) 1 calc R . P A 1
C39 C 0.6767(12) 0.5836(7) 0.4749(10) 0.100(8) Uani 0.654(19) 1 d G U P A 1
H39 H 0.6331 0.6244 0.4726 0.120 Uiso 0.654(19) 1 calc R . P A 1
C40 C 0.7642(12) 0.5799(6) 0.4333(8) 0.075(8) Uani 0.654(19) 1 d DG U P A 1
H40 H 0.7804 0.6182 0.4027 0.090 Uiso 0.654(19) 1 calc R . P A 1
C34' C 0.620(2) 0.5622(17) 0.5400(18) 0.102(16) Uani 0.346(19) 1 d D U P A 2
H34D H 0.6358 0.6065 0.5666 0.153 Uiso 0.346(19) 1 calc GR . P A 2
H34E H 0.6124 0.5254 0.5774 0.153 Uiso 0.346(19) 1 calc GR . P A 2
H34F H 0.5514 0.5664 0.5054 0.153 Uiso 0.346(19) 1 calc GR . P A 2
C35' C 0.7094(19) 0.5444(11) 0.4952(13) 0.098(16) Uani 0.346(19) 1 d D U P A 2
C36' C 0.729(2) 0.5863(12) 0.4344(15) 0.082(16) Uani 0.346(19) 1 d DG U P A 2
H36' H 0.6849 0.6262 0.4214 0.099 Uiso 0.346(19) 1 calc R . P A 2
C37' C 0.813(3) 0.5699(17) 0.3924(16) 0.090(15) Uani 0.346(19) 1 d G U P A 2
H37' H 0.8260 0.5986 0.3508 0.108 Uiso 0.346(19) 1 calc R . P A 2
C38' C 0.877(2) 0.5117(19) 0.4113(19) 0.22(4) Uani 0.346(19) 1 d G U P A 2
H38' H 0.9343 0.5005 0.3826 0.263 Uiso 0.346(19) 1 calc R . P A 2
C39' C 0.858(3) 0.4697(17) 0.472(2) 0.17(3) Uani 0.346(19) 1 d G U P A 2
H39' H 0.9015 0.4299 0.4851 0.202 Uiso 0.346(19) 1 calc R . P A 2
C40' C 0.774(2) 0.4861(13) 0.5141(16) 0.088(15) Uani 0.346(19) 1 d DG U P A 2
H40' H 0.7605 0.4575 0.5557 0.106 Uiso 0.346(19) 1 calc R . 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
Br1 Fe1 2.4856(18) . ?
Br1 Fe1 2.5350(19) 3_665 ?
Br2 Fe1 2.346(2) . ?
Fe1 Br1 2.5349(19) 3_665 ?
Fe1 Si1 2.440(3) . ?
Si1 N1 1.836(8) . ?
Si1 N2 1.836(7) . ?
Si1 C1 2.304(10) . ?
Si1 C16 1.904(9) . ?
N1 C1 1.340(11) . ?
N1 C2 1.475(11) . ?
N2 C1 1.325(11) . ?
N2 C6 1.472(10) . ?
N3 C17 1.269(10) . ?
N3 C22 1.408(10) . ?
C1 C10 1.472(13) . ?
C2 C3 1.505(13) . ?
C2 C4 1.492(14) . ?
C2 C5 1.506(16) . ?
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 C7 1.530(13) . ?
C6 C8 1.524(12) . ?
C6 C9 1.521(12) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.392(12) . ?
C10 C15 1.391(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(13) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(14) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(14) . ?
C14 H14 0.9500 . ?
C14 C15 1.364(13) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.511(12) . ?
C17 C18 1.535(12) . ?
C18 C19 1.452(14) . ?
C18 C20 1.486(14) . ?
C18 C21 1.575(16) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.413(12) . ?
C22 C27 1.404(12) . ?
C23 C24 1.399(12) . ?
C23 C28 1.532(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(13) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(13) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(12) . ?
C27 C31 1.517(12) . ?
C28 H28 1.0000 . ?
C28 C29 1.523(12) . ?
C28 C30 1.515(13) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C32 1.522(13) . ?
C31 C33 1.517(13) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C35 1.490(8) . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C36 H36 0.9500 . ?
C36 C37 1.3900 . ?
C37 H37 0.9500 . ?
C37 C38 1.3900 . ?
C38 H38 0.9500 . ?
C38 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C40 1.3900 . ?
C40 H40 0.9500 . ?
C34' H34D 0.9800 . ?
C34' H34E 0.9800 . ?
C34' H34F 0.9800 . ?
C34' C35' 1.489(8) . ?
C35' C36' 1.3900 . ?
C35' C40' 1.3900 . ?
C36' H36' 0.9500 . ?
C36' C37' 1.3900 . ?
C37' H37' 0.9500 . ?
C37' C38' 1.3900 . ?
C38' H38' 0.9500 . ?
C38' C39' 1.3900 . ?
C39' H39' 0.9500 . ?
C39' C40' 1.3900 . ?
C40' H40' 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Fe1 Br1 Fe1 82.08(6) . 3_665 ?
Br1 Fe1 Br1 97.92(6) . 3_665 ?
Br2 Fe1 Br1 115.02(7) . . ?
Br2 Fe1 Br1 114.54(8) . 3_665 ?
Br2 Fe1 Si1 112.85(9) . . ?
Si1 Fe1 Br1 100.84(8) . 3_665 ?
Si1 Fe1 Br1 113.93(9) . . ?
N1 Si1 Fe1 119.6(2) . . ?
N1 Si1 N2 70.6(3) . . ?
N1 Si1 C1 35.5(3) . . ?
N1 Si1 C16 102.0(4) . . ?
N2 Si1 Fe1 115.4(2) . . ?
N2 Si1 C1 35.1(3) . . ?
N2 Si1 C16 104.1(4) . . ?
C1 Si1 Fe1 123.1(2) . . ?
C16 Si1 Fe1 129.6(3) . . ?
C16 Si1 C1 107.3(4) . . ?
C1 N1 Si1 91.7(6) . . ?
C1 N1 C2 130.0(8) . . ?
C2 N1 Si1 138.3(6) . . ?
C1 N2 Si1 92.1(5) . . ?
C1 N2 C6 130.4(7) . . ?
C6 N2 Si1 136.9(6) . . ?
C17 N3 C22 124.7(8) . . ?
N1 C1 Si1 52.8(5) . . ?
N1 C1 C10 127.1(9) . . ?
N2 C1 Si1 52.8(4) . . ?
N2 C1 N1 105.5(8) . . ?
N2 C1 C10 127.4(8) . . ?
C10 C1 Si1 177.8(7) . . ?
N1 C2 C3 106.0(8) . . ?
N1 C2 C4 112.6(8) . . ?
N1 C2 C5 110.2(8) . . ?
C3 C2 C5 109.5(10) . . ?
C4 C2 C3 107.5(9) . . ?
C4 C2 C5 110.9(11) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 C7 106.1(7) . . ?
N2 C6 C8 108.7(7) . . ?
N2 C6 C9 113.0(7) . . ?
C8 C6 C7 109.6(8) . . ?
C9 C6 C7 108.3(8) . . ?
C9 C6 C8 111.0(8) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C1 119.8(8) . . ?
C15 C10 C1 121.5(9) . . ?
C15 C10 C11 118.7(9) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(9) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.7(10) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.9(10) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(10) . . ?
C15 C14 H14 119.5 . . ?
C10 C15 H15 119.7 . . ?
C14 C15 C10 120.6(10) . . ?
C14 C15 H15 119.7 . . ?
Si1 C16 H16A 106.4 . . ?
Si1 C16 H16B 106.4 . . ?
H16A C16 H16B 106.4 . . ?
C17 C16 Si1 123.9(7) . . ?
C17 C16 H16A 106.4 . . ?
C17 C16 H16B 106.4 . . ?
N3 C17 C16 125.1(8) . . ?
N3 C17 C18 115.8(8) . . ?
C16 C17 C18 118.7(8) . . ?
C17 C18 C21 106.0(8) . . ?
C19 C18 C17 112.9(9) . . ?
C19 C18 C20 111.2(10) . . ?
C19 C18 C21 108.7(10) . . ?
C20 C18 C17 113.2(8) . . ?
C20 C18 C21 104.4(10) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 C23 117.5(8) . . ?
C27 C22 N3 121.0(8) . . ?
C27 C22 C23 121.1(8) . . ?
C22 C23 C28 119.7(8) . . ?
C24 C23 C22 118.3(9) . . ?
C24 C23 C28 121.9(9) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(9) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(9) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.2(9) . . ?
C27 C26 H26 119.4 . . ?
C22 C27 C31 120.6(8) . . ?
C26 C27 C22 118.4(8) . . ?
C26 C27 C31 120.7(8) . . ?
C23 C28 H28 107.8 . . ?
C29 C28 C23 109.5(8) . . ?
C29 C28 H28 107.8 . . ?
C30 C28 C23 114.0(8) . . ?
C30 C28 H28 107.8 . . ?
C30 C28 C29 109.7(8) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 H31 106.7 . . ?
C27 C31 C32 110.3(8) . . ?
C32 C31 H31 106.7 . . ?
C33 C31 C27 114.6(8) . . ?
C33 C31 H31 106.7 . . ?
C33 C31 C32 111.5(9) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
C36 C35 C34 119.7(4) . . ?
C36 C35 C40 120.0 . . ?
C40 C35 C34 120.3(4) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C35 C40 H40 120.0 . . ?
C39 C40 C35 120.0 . . ?
C39 C40 H40 120.0 . . ?
H34D C34' H34E 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?
C35' C34' H34D 109.5 . . ?
C35' C34' H34E 109.5 . . ?
C35' C34' H34F 109.5 . . ?
C36' C35' C34' 119.8(4) . . ?
C36' C35' C40' 120.0 . . ?
C40' C35' C34' 120.2(4) . . ?
C35' C36' H36' 120.0 . . ?
C35' C36' C37' 120.0 . . ?
C37' C36' H36' 120.0 . . ?
C36' C37' H37' 120.0 . . ?
C38' C37' C36' 120.0 . . ?
C38' C37' H37' 120.0 . . ?
C37' C38' H38' 120.0 . . ?
C39' C38' C37' 120.0 . . ?
C39' C38' H38' 120.0 . . ?
C38' C39' H39' 120.0 . . ?
C40' C39' C38' 120.0 . . ?
C40' C39' H39' 120.0 . . ?
C35' C40' H40' 120.0 . . ?
C39' C40' C35' 120.0 . . ?
C39' C40' H40' 120.0 . . ?

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
Fe1 Si1 N1 C1 -106.7(5) . . . . ?
Fe1 Si1 N1 C2 75.8(9) . . . . ?
Fe1 Si1 N2 C1 112.2(5) . . . . ?
Fe1 Si1 N2 C6 -59.7(8) . . . . ?
Si1 N1 C1 N2 -2.8(7) . . . . ?
Si1 N1 C1 C10 177.3(8) . . . . ?
Si1 N1 C2 C3 -5.7(13) . . . . ?
Si1 N1 C2 C4 -122.9(10) . . . . ?
Si1 N1 C2 C5 112.7(11) . . . . ?
Si1 N2 C1 N1 2.8(7) . . . . ?
Si1 N2 C1 C10 -177.3(8) . . . . ?
Si1 N2 C6 C7 8.0(11) . . . . ?
Si1 N2 C6 C8 -109.8(9) . . . . ?
Si1 N2 C6 C9 126.6(8) . . . . ?
Si1 C16 C17 N3 107.2(9) . . . . ?
Si1 C16 C17 C18 -80.0(10) . . . . ?
N1 Si1 N2 C1 -2.1(5) . . . . ?
N1 Si1 N2 C6 -174.0(9) . . . . ?
N1 C1 C10 C11 97.7(11) . . . . ?
N1 C1 C10 C15 -81.9(12) . . . . ?
N2 Si1 N1 C1 2.1(5) . . . . ?
N2 Si1 N1 C2 -175.5(9) . . . . ?
N2 C1 C10 C11 -82.2(12) . . . . ?
N2 C1 C10 C15 98.2(11) . . . . ?
N3 C17 C18 C19 -12.1(14) . . . . ?
N3 C17 C18 C20 -139.5(10) . . . . ?
N3 C17 C18 C21 106.8(10) . . . . ?
N3 C22 C23 C24 -176.6(7) . . . . ?
N3 C22 C23 C28 -0.6(12) . . . . ?
N3 C22 C27 C26 174.5(8) . . . . ?
N3 C22 C27 C31 -0.2(12) . . . . ?
C1 Si1 N1 C2 -177.6(12) . . . . ?
C1 Si1 N2 C6 -171.9(11) . . . . ?
C1 N1 C2 C3 177.5(9) . . . . ?
C1 N1 C2 C4 60.3(13) . . . . ?
C1 N1 C2 C5 -64.1(13) . . . . ?
C1 N2 C6 C7 -161.3(8) . . . . ?
C1 N2 C6 C8 80.9(11) . . . . ?
C1 N2 C6 C9 -42.7(12) . . . . ?
C1 C10 C11 C12 179.4(9) . . . . ?
C1 C10 C15 C14 179.5(9) . . . . ?
C2 N1 C1 Si1 177.9(10) . . . . ?
C2 N1 C1 N2 175.0(8) . . . . ?
C2 N1 C1 C10 -4.9(14) . . . . ?
C6 N2 C1 Si1 172.7(10) . . . . ?
C6 N2 C1 N1 175.6(8) . . . . ?
C6 N2 C1 C10 -4.5(14) . . . . ?
C10 C11 C12 C13 2.8(16) . . . . ?
C11 C10 C15 C14 -0.1(14) . . . . ?
C11 C12 C13 C14 -3.5(17) . . . . ?
C12 C13 C14 C15 2.5(16) . . . . ?
C13 C14 C15 C10 -0.7(15) . . . . ?
C15 C10 C11 C12 -1.0(15) . . . . ?
C16 Si1 N1 C1 103.0(5) . . . . ?
C16 Si1 N1 C2 -74.6(9) . . . . ?
C16 Si1 N2 C1 -100.1(6) . . . . ?
C16 Si1 N2 C6 88.0(8) . . . . ?
C16 C17 C18 C19 174.4(10) . . . . ?
C16 C17 C18 C20 47.1(13) . . . . ?
C16 C17 C18 C21 -66.7(11) . . . . ?
C17 N3 C22 C23 -111.7(10) . . . . ?
C17 N3 C22 C27 75.5(11) . . . . ?
C22 N3 C17 C16 -1.8(14) . . . . ?
C22 N3 C17 C18 -174.8(8) . . . . ?
C22 C23 C24 C25 2.7(13) . . . . ?
C22 C23 C28 C29 -74.4(10) . . . . ?
C22 C23 C28 C30 162.3(8) . . . . ?
C22 C27 C31 C32 79.6(10) . . . . ?
C22 C27 C31 C33 -153.6(8) . . . . ?
C23 C22 C27 C26 2.0(12) . . . . ?
C23 C22 C27 C31 -172.7(8) . . . . ?
C23 C24 C25 C26 0.0(14) . . . . ?
C24 C23 C28 C29 101.5(10) . . . . ?
C24 C23 C28 C30 -21.9(12) . . . . ?
C24 C25 C26 C27 -1.9(14) . . . . ?
C25 C26 C27 C22 0.9(13) . . . . ?
C25 C26 C27 C31 175.6(8) . . . . ?
C26 C27 C31 C32 -95.0(10) . . . . ?
C26 C27 C31 C33 31.8(12) . . . . ?
C27 C22 C23 C24 -3.8(13) . . . . ?
C27 C22 C23 C28 172.2(8) . . . . ?
C28 C23 C24 C25 -173.1(8) . . . . ?
C34 C35 C36 C37 180.00(9) . . . . ?
C34 C35 C40 C39 180.00(9) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C35 C40 C39 0.0 . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C35 0.0 . . . . ?
C40 C35 C36 C37 0.0 . . . . ?
C34' C35' C36' C37' 180.00(9) . . . . ?
C34' C35' C40' C39' 180.00(9) . . . . ?
C35' C36' C37' C38' 0.0 . . . . ?
C36' C35' C40' C39' 0.0 . . . . ?
C36' C37' C38' C39' 0.0 . . . . ?
C37' C38' C39' C40' 0.0 . . . . ?
C38' C39' C40' C35' 0.0 . . . . ?
C40' C35' C36' C37' 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_m20170705a_sqd
_database_code_depnum_ccdc_archive 'CCDC 1845644'
_audit_update_record             
;
2018-05-28 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;
_audit_creation_date             2018-01-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C66 H102 Fe N6 Si2'
_chemical_formula_sum            'C66 H102 Fe N6 Si2'
_chemical_formula_weight         1091.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.351(3)
_cell_length_b                   12.058(3)
_cell_length_c                   26.098(6)
_cell_angle_alpha                86.591(12)
_cell_angle_beta                 82.254(10)
_cell_angle_gamma                87.814(12)
_cell_volume                     3220.5(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5068
_cell_measurement_temperature    113(2)
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      26.1
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_T_max  0.9399
_exptl_absorpt_correction_T_min  0.9399
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1037
_diffrn_reflns_av_unetI/netI     0.1122
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            27980
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         3.16
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  
;
Rigaku Pilatus 200K
;
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6435
_reflns_number_total             10246
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.291
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     764
_refine_ls_number_reflns         10246
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0855
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1741P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2233
_refine_ls_wR_factor_ref         0.2678
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C022) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C00I) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C3)=
 Sof(H3A)=Sof(H3B)=Sof(H3C)=1-FVAR(1)
 Sof(C2AA)=Sof(H2AB)=Sof(H2AC)=Sof(H2AD)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=
 Sof(C3AA)=Sof(H3AB)=Sof(H3AC)=Sof(H3AD)=FVAR(1)
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C6)=
 Sof(H6A)=Sof(H6B)=Sof(H6C)=1-FVAR(2)
 Sof(C0AA)=Sof(H0AB)=Sof(H0AC)=Sof(H0AD)=Sof(C1AA)=Sof(H1AB)=Sof(H1AC)=
 Sof(H1AD)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C00I(H00I), C00Y(H00Y), C014(H014), C01F(H01X)
4.b Secondary CH2 refined with riding coordinates:
 C00F(H00A,H00B), C00M(H00C,H00D)
4.c Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00N(H00N), C00O(H00O), C00P(H00P), C00U(H00U), C016(H016),
 C01B(H01P), C01D(H01T), C01J(H01), C01K(H0AA), C01M(H2AA), C01N(H3AA),
 C01Q(H6AA), C01R(H7AA), C01W(H2BA), C022(H022)
4.d Idealised Me refined as rotating group:
 C00R(H00E,H00F,H00G), C00T(H00H,H00K,H00L), C00X(H00M,H00Q,H00R), C010(H01A,
 H01B,H01C), C011(H01D,H01E,H01F), C017(H01G,H01H,H01I), C019(H01J,H01K,H01L),
 C01A(H01M,H01N,H01O), C01C(H01Q,H01R,H01S), C01E(H01U,H01V,H01W), C01G(H01Y,H,
 HA), C01I(H01Z,HB,HC), C01L(H1AA,HD,HE), C01O(H4AA,HF,HG), C01P(H5AA,HH,HI),
 C01S(H8AA,HJ,HK), C01T(H9AA,HL,HM), C01U(H0BA,HN,HO), C01V(H1BA,HP,HQ),
 C026(H02A,H02B,H02C), C2AA(H2AB,H2AC,H2AD), C1(H1A,H1B,H1C), C3AA(H3AB,H3AC,
 H3AD), C0AA(H0AB,H0AC,H0AD), C1AA(H1AB,H1AC,H1AD), C5(H5A,H5B,H5C), C4(H4A,H4B,
 H4C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C),
 C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Fe01 Fe 0.26692(7) 0.71383(6) 0.22230(2) 0.0332(3) Uani 1 d . . . .
Si02 Si 0.26858(12) 0.59834(12) 0.16257(5) 0.0288(3) Uani 1 d A . . .
Si03 Si 0.27781(13) 0.58397(13) 0.28426(5) 0.0340(4) Uani 1 d . . . .
N004 N 0.3614(4) 0.4635(3) 0.13985(13) 0.0279(9) Uani 1 d A . . .
N005 N 0.1556(4) 0.4900(4) 0.14467(15) 0.0359(10) Uani 1 d A . . .
N006 N 0.3861(4) 0.6078(4) 0.33547(14) 0.0406(12) Uani 1 d . . . .
N007 N 0.2085(4) 0.8557(4) 0.11607(15) 0.0360(10) Uani 1 d . . . .
N008 N 0.3837(4) 0.3272(4) 0.34014(15) 0.0408(11) Uani 1 d . . . .
N009 N 0.1793(4) 0.5988(5) 0.35048(16) 0.0511(13) Uani 1 d . . . .
C00A C 0.4992(4) 0.4315(4) 0.12490(17) 0.0297(11) Uani 1 d . . . .
C00B C 0.2525(4) 0.4245(4) 0.12592(17) 0.0291(11) Uani 1 d . . . .
C00C C 0.2494(5) 0.3358(4) 0.08910(18) 0.0325(11) Uani 1 d A . . .
C00D C 0.2165(5) 0.2239(5) 0.29887(18) 0.0395(13) Uani 1 d . . . .
C00E C 0.1939(5) 0.8077(4) 0.02932(18) 0.0373(12) Uani 1 d . . . .
C00F C 0.2823(5) 0.4292(5) 0.27419(18) 0.0384(13) Uani 1 d . . . .
H00A H 0.2015 0.4182 0.2604 0.046 Uiso 1 calc . . R .
H00B H 0.3507 0.4204 0.2453 0.046 Uiso 1 calc . . R .
C00G C 0.3736(5) 0.8430(4) 0.17805(18) 0.0368(12) Uani 1 d . . . .
C00H C 0.2315(5) 0.7784(4) 0.08403(18) 0.0335(12) Uani 1 d A . . .
C00I C 0.4848(5) 0.8634(5) 0.13566(19) 0.0409(13) Uani 1 d . . . U
H00I H 0.4604 0.8358 0.1038 0.049 Uiso 1 calc . . R .
C00J C 0.3946(6) 0.8390(5) 0.2308(2) 0.0454(14) Uani 1 d . . . .
H00J H 0.4793 0.8354 0.2391 0.054 Uiso 1 calc . . R .
C00K C 0.2982(5) 0.3249(5) 0.30907(17) 0.0356(12) Uani 1 d . . . .
C00L C 0.1340(6) 0.8482(5) 0.2076(2) 0.0449(14) Uani 1 d . . . .
C00M C 0.3005(6) 0.6700(4) 0.09408(18) 0.0369(12) Uani 1 d . . . .
H00C H 0.3934 0.6814 0.0862 0.044 Uiso 1 calc A . R .
H00D H 0.2779 0.6186 0.0697 0.044 Uiso 1 calc . . R .
C00N C 0.2890(6) 0.8405(5) 0.2705(2) 0.0470(15) Uani 1 d . . . .
H00N H 0.3044 0.8371 0.3049 0.056 Uiso 1 calc . . R .
C00O C 0.1603(6) 0.8469(5) 0.2590(2) 0.0477(15) Uani 1 d . . . .
H00O H 0.0914 0.8503 0.2858 0.057 Uiso 1 calc . . R .
C00P C 0.2520(6) 0.2897(5) 0.0007(2) 0.0458(14) Uani 1 d A . . .
H00P H 0.2544 0.3131 -0.0340 0.055 Uiso 1 calc . . R .
C00Q C 0.2405(6) 0.8457(4) 0.16741(19) 0.0388(13) Uani 1 d . . . .
C00R C 0.5948(5) 0.5788(6) 0.2866(2) 0.0556(18) Uani 1 d . . . .
H00E H 0.5716 0.5044 0.2813 0.083 Uiso 1 calc . . GR .
H00F H 0.6874 0.5814 0.2863 0.083 Uiso 1 calc . . GR .
H00G H 0.5687 0.6281 0.2593 0.083 Uiso 1 calc . . GR .
C00S C 0.5259(5) 0.6145(6) 0.33848(18) 0.0446(15) Uani 1 d . . . .
C00T C 0.2464(7) 0.2000(5) 0.2414(2) 0.0510(15) Uani 1 d . . . .
H00H H 0.2208 0.2636 0.2207 0.076 Uiso 1 calc . . GR .
H00K H 0.1988 0.1368 0.2346 0.076 Uiso 1 calc . . GR .
H00L H 0.3382 0.1848 0.2327 0.076 Uiso 1 calc . . GR .
C00U C 0.2552(6) 0.3665(5) 0.0374(2) 0.0447(14) Uani 1 d . . . .
H00U H 0.2616 0.4414 0.0269 0.054 Uiso 1 calc A . R .
C00V C 0.0129(5) 0.4803(6) 0.1449(2) 0.0477(16) Uani 1 d . . . .
C00W C 0.2850(5) 0.6248(6) 0.37073(19) 0.0461(15) Uani 1 d . . . .
C00X C 0.2373(6) 0.1145(5) 0.3293(2) 0.0480(15) Uani 1 d . . . .
H00M H 0.3229 0.0842 0.3182 0.072 Uiso 1 calc . . GR .
H00Q H 0.1731 0.0631 0.3234 0.072 Uiso 1 calc . . GR .
H00R H 0.2290 0.1274 0.3656 0.072 Uiso 1 calc . . GR .
C00Y C -0.0051(6) 0.8685(6) 0.1946(2) 0.0565(17) Uani 1 d . . . .
H00Y H -0.0136 0.8275 0.1640 0.068 Uiso 1 calc . . R .
C00Z C 0.5357(6) 0.1692(5) 0.3422(2) 0.0498(15) Uani 1 d . . . .
C010 C -0.0335(6) 0.5720(7) 0.3290(3) 0.066(2) Uani 1 d . . . .
H01A H -0.0101 0.6214 0.2993 0.099 Uiso 1 calc . . GR .
H01B H -0.1256 0.5790 0.3399 0.099 Uiso 1 calc . . GR .
H01C H -0.0110 0.4969 0.3203 0.099 Uiso 1 calc . . GR .
C011 C 0.5658(6) 0.5336(6) 0.3819(2) 0.0540(17) Uani 1 d . . . .
H01D H 0.5253 0.5576 0.4148 0.081 Uiso 1 calc . . GR .
H01E H 0.6589 0.5324 0.3809 0.081 Uiso 1 calc . . GR .
H01F H 0.5380 0.4603 0.3770 0.081 Uiso 1 calc . . GR .
C012 C 0.3886(7) 0.2120(6) 0.4205(2) 0.0595(18) Uani 1 d . . . .
C013 C 0.0402(6) 0.6021(7) 0.3729(2) 0.0612(19) Uani 1 d . . . .
C014 C 0.5956(5) 0.1990(5) 0.2876(3) 0.0522(15) Uani 1 d . . . .
H014 H 0.5347 0.2511 0.2722 0.063 Uiso 1 calc . . R .
C015 C 0.2863(6) 0.6714(7) 0.4229(2) 0.062(2) Uani 1 d . . . .
C016 C 0.2454(7) 0.1818(5) 0.0148(2) 0.0597(18) Uani 1 d . . . .
H016 H 0.2462 0.1293 -0.0100 0.072 Uiso 1 calc A . R .
C017 C -0.1113(7) 0.8311(7) 0.2374(3) 0.070(2) Uani 1 d . . . .
H01G H -0.0976 0.7537 0.2466 0.106 Uiso 1 calc . . GR .
H01H H -0.1949 0.8424 0.2256 0.106 Uiso 1 calc . . GR .
H01I H -0.1084 0.8736 0.2672 0.106 Uiso 1 calc . . GR .
C018 C 0.4337(5) 0.2341(5) 0.3675(2) 0.0443(14) Uani 1 d . . . .
C019 C 0.0730(6) 0.2573(7) 0.3106(3) 0.0622(18) Uani 1 d . . . .
H01J H 0.0544 0.2785 0.3458 0.093 Uiso 1 calc . . GR .
H01K H 0.0207 0.1957 0.3058 0.093 Uiso 1 calc . . GR .
H01L H 0.0532 0.3190 0.2876 0.093 Uiso 1 calc . . GR .
C01A C 0.5651(6) 0.7317(6) 0.3466(2) 0.0615(19) Uani 1 d . . . .
H01M H 0.5347 0.7822 0.3206 0.092 Uiso 1 calc . . GR .
H01N H 0.6584 0.7340 0.3439 0.092 Uiso 1 calc . . GR .
H01O H 0.5271 0.7531 0.3803 0.092 Uiso 1 calc . . GR .
C01B C 0.5817(7) 0.0757(6) 0.3690(3) 0.0642(19) Uani 1 d . . . .
H01P H 0.6491 0.0321 0.3525 0.077 Uiso 1 calc . . R .
C01C C 0.3132(7) 0.8576(7) -0.0031(3) 0.072(2) Uani 1 d . . . .
H01Q H 0.3345 0.9245 0.0117 0.108 Uiso 1 calc . . GR .
H01R H 0.2948 0.8746 -0.0378 0.108 Uiso 1 calc . . GR .
H01S H 0.3856 0.8053 -0.0036 0.108 Uiso 1 calc . . GR .
C01D C 0.2872(6) 0.6013(7) 0.4665(2) 0.065(2) Uani 1 d . . . .
H01T H 0.2884 0.5247 0.4639 0.078 Uiso 1 calc . . R .
C01E C 0.1565(7) 0.7082(5) 0.0026(2) 0.0567(17) Uani 1 d . . . .
H01U H 0.2287 0.6557 -0.0013 0.085 Uiso 1 calc . . GR .
H01V H 0.1337 0.7318 -0.0309 0.085 Uiso 1 calc . . GR .
H01W H 0.0831 0.6738 0.0230 0.085 Uiso 1 calc . . GR .
C01F C 0.2905(7) 0.2864(7) 0.4505(2) 0.070(2) Uani 1 d . . . .
H01X H 0.2785 0.3544 0.4289 0.084 Uiso 1 calc . . R .
C01G C 0.0790(8) 0.8889(7) 0.0315(3) 0.084(3) Uani 1 d . . . .
H01Y H 0.0040 0.8551 0.0511 0.126 Uiso 1 calc . . GR .
H H 0.0608 0.9090 -0.0030 0.126 Uiso 1 calc . . GR .
HA H 0.0990 0.9543 0.0478 0.126 Uiso 1 calc . . GR .
C01I C 0.3390(8) 0.3194(8) 0.5009(2) 0.083(2) Uani 1 d . . . .
H01Z H 0.3425 0.2550 0.5242 0.125 Uiso 1 calc . . GR .
HB H 0.2801 0.3745 0.5170 0.125 Uiso 1 calc . . GR .
HC H 0.4245 0.3493 0.4928 0.125 Uiso 1 calc . . GR .
C01J C 0.2866(7) 0.6462(10) 0.5146(2) 0.083(3) Uani 1 d . . . .
H01 H 0.2867 0.5988 0.5441 0.100 Uiso 1 calc . . R .
C01K C 0.2843(9) 0.7838(8) 0.4273(3) 0.085(3) Uani 1 d . . . .
H0AA H 0.2823 0.8313 0.3979 0.102 Uiso 1 calc . . R .
C01L C 0.6196(8) 0.1018(7) 0.2530(3) 0.082(2) Uani 1 d . . . .
H1AA H 0.6869 0.0534 0.2645 0.123 Uiso 1 calc . . GR .
HD H 0.6462 0.1288 0.2180 0.123 Uiso 1 calc . . GR .
HE H 0.5408 0.0615 0.2546 0.123 Uiso 1 calc . . GR .
C01M C 0.4384(9) 0.1155(7) 0.4447(3) 0.079(2) Uani 1 d . . . .
H2AA H 0.4080 0.0983 0.4793 0.095 Uiso 1 calc . . R .
C01N C 0.5298(10) 0.0458(7) 0.4194(3) 0.087(3) Uani 1 d . . . .
H3AA H 0.5564 -0.0201 0.4358 0.104 Uiso 1 calc . . R .
C01O C 0.0152(7) 0.5171(8) 0.4174(3) 0.076(2) Uani 1 d . . . .
H4AA H 0.0529 0.4465 0.4072 0.113 Uiso 1 calc . . GR .
HF H -0.0771 0.5105 0.4271 0.113 Uiso 1 calc . . GR .
HG H 0.0538 0.5400 0.4464 0.113 Uiso 1 calc . . GR .
C01P C -0.0242(8) 0.9927(7) 0.1803(3) 0.078(2) Uani 1 d . . . .
H5AA H -0.0153 1.0349 0.2096 0.117 Uiso 1 calc . . GR .
HH H -0.1097 1.0063 0.1704 0.117 Uiso 1 calc . . GR .
HI H 0.0403 1.0146 0.1519 0.117 Uiso 1 calc . . GR .
C01Q C 0.2397(11) 0.2273(6) 0.1027(2) 0.104(4) Uani 1 d . . . .
H6AA H 0.2343 0.2036 0.1375 0.125 Uiso 1 calc A . R .
C01R C 0.2857(10) 0.7557(11) 0.5191(3) 0.111(4) Uani 1 d . . . .
H7AA H 0.2855 0.7841 0.5515 0.133 Uiso 1 calc . . R .
C01S C 0.7219(9) 0.2608(8) 0.2889(4) 0.104(3) Uani 1 d . . . .
H8AA H 0.7029 0.3258 0.3085 0.156 Uiso 1 calc . . GR .
HJ H 0.7590 0.2825 0.2542 0.156 Uiso 1 calc . . GR .
HK H 0.7829 0.2128 0.3049 0.156 Uiso 1 calc . . GR .
C01T C 0.6109(6) 0.8059(10) 0.1455(3) 0.119(4) Uani 1 d . . . .
H9AA H 0.6422 0.8375 0.1742 0.178 Uiso 1 calc . . GR .
HL H 0.6741 0.8152 0.1152 0.178 Uiso 1 calc . . GR .
HM H 0.5969 0.7281 0.1534 0.178 Uiso 1 calc . . GR .
C01U C -0.0064(8) 0.7179(8) 0.3898(3) 0.100(3) Uani 1 d . . . .
H0BA H 0.0335 0.7349 0.4195 0.150 Uiso 1 calc . . GR .
HN H -0.0995 0.7195 0.3986 0.150 Uiso 1 calc . . GR .
HO H 0.0176 0.7720 0.3620 0.150 Uiso 1 calc . . GR .
C01V C 0.1571(9) 0.2330(10) 0.4649(3) 0.103(3) Uani 1 d . . . .
H1BA H 0.1253 0.2123 0.4340 0.154 Uiso 1 calc . . GR .
HP H 0.0966 0.2852 0.4822 0.154 Uiso 1 calc . . GR .
HQ H 0.1660 0.1680 0.4874 0.154 Uiso 1 calc . . GR .
C01W C 0.2851(11) 0.8278(10) 0.4755(3) 0.122(4) Uani 1 d . . . .
H2BA H 0.2853 0.9042 0.4784 0.146 Uiso 1 calc . . R .
C022 C 0.2375(11) 0.1499(7) 0.0657(3) 0.104(3) Uani 1 d A . . U
H022 H 0.2305 0.0749 0.0760 0.125 Uiso 1 calc . . R .
C026 C 0.5067(15) 0.9829(8) 0.1265(4) 0.171(7) Uani 1 d . . . .
H02A H 0.4356 1.0177 0.1108 0.256 Uiso 1 calc . . GR .
H02B H 0.5867 0.9939 0.1038 0.256 Uiso 1 calc . . GR .
H02C H 0.5120 1.0153 0.1589 0.256 Uiso 1 calc . . GR .
C2AA C 0.5690(9) 0.4543(11) 0.1696(4) 0.031(3) Uani 0.491(17) d A 1 . .
H2AB H 0.5596 0.5319 0.1760 0.047 Uiso 0.491(17) calc A 1 GR .
H2AC H 0.6598 0.4344 0.1615 0.047 Uiso 0.491(17) calc A 1 GR .
H2AD H 0.5323 0.4113 0.1998 0.047 Uiso 0.491(17) calc A 1 GR .
C1 C 0.559(3) 0.4828(18) 0.0735(10) 0.038(5) Uani 0.491(17) d A 1 . .
H1A H 0.5123 0.4600 0.0466 0.058 Uiso 0.491(17) calc A 1 GR .
H1B H 0.6485 0.4587 0.0666 0.058 Uiso 0.491(17) calc A 1 GR .
H1C H 0.5533 0.5623 0.0744 0.058 Uiso 0.491(17) calc A 1 GR .
C3AA C 0.5115(12) 0.2983(10) 0.1210(6) 0.039(3) Uani 0.491(17) d A 1 . .
H3AB H 0.4548 0.2633 0.1489 0.058 Uiso 0.491(17) calc A 1 GR .
H3AC H 0.5999 0.2736 0.1232 0.058 Uiso 0.491(17) calc A 1 GR .
H3AD H 0.4870 0.2789 0.0886 0.058 Uiso 0.491(17) calc A 1 GR .
C0AA C -0.0419(10) 0.4155(11) 0.1840(4) 0.042(3) Uani 0.501(10) d A 1 . .
H0AB H -0.0100 0.3403 0.1798 0.063 Uiso 0.501(10) calc A 1 GR .
H0AC H -0.1348 0.4188 0.1845 0.063 Uiso 0.501(10) calc A 1 GR .
H0AD H -0.0204 0.4405 0.2159 0.063 Uiso 0.501(10) calc A 1 GR .
C1AA C -0.0398(11) 0.6112(10) 0.1495(4) 0.045(3) Uani 0.501(10) d A 1 . .
H1AB H -0.0193 0.6384 0.1812 0.067 Uiso 0.501(10) calc A 1 GR .
H1AC H -0.1326 0.6155 0.1493 0.067 Uiso 0.501(10) calc A 1 GR .
H1AD H 0.0019 0.6557 0.1207 0.067 Uiso 0.501(10) calc A 1 GR .
C5 C -0.0244(11) 0.4588(12) 0.0888(4) 0.037(3) Uani 0.501(10) d A 1 . .
H5A H 0.0218 0.5089 0.0634 0.056 Uiso 0.501(10) calc A 1 GR .
H5B H -0.1166 0.4712 0.0888 0.056 Uiso 0.501(10) calc A 1 GR .
H5C H -0.0009 0.3836 0.0805 0.056 Uiso 0.501(10) calc A 1 GR .
C4 C 0.5767(10) 0.5285(12) 0.1456(5) 0.041(4) Uani 0.509(17) d A 2 . .
H4A H 0.5601 0.5973 0.1268 0.061 Uiso 0.509(17) calc A 2 GR .
H4B H 0.6685 0.5105 0.1406 0.061 Uiso 0.509(17) calc A 2 GR .
H4C H 0.5478 0.5358 0.1818 0.061 Uiso 0.509(17) calc A 2 GR .
C2 C 0.538(3) 0.4419(17) 0.0670(10) 0.039(5) Uani 0.509(17) d A 2 . .
H2A H 0.5056 0.3802 0.0514 0.058 Uiso 0.509(17) calc A 2 GR .
H2B H 0.6312 0.4422 0.0593 0.058 Uiso 0.509(17) calc A 2 GR .
H2C H 0.5014 0.5100 0.0533 0.058 Uiso 0.509(17) calc A 2 GR .
C3 C 0.5399(12) 0.3250(11) 0.1489(6) 0.045(4) Uani 0.509(17) d A 2 . .
H3A H 0.5163 0.3253 0.1858 0.068 Uiso 0.509(17) calc A 2 GR .
H3B H 0.6327 0.3145 0.1411 0.068 Uiso 0.509(17) calc A 2 GR .
H3C H 0.4973 0.2656 0.1357 0.068 Uiso 0.509(17) calc A 2 GR .
C7 C -0.0534(10) 0.5100(13) 0.2001(4) 0.048(4) Uani 0.499(10) d A 2 . .
H7A H -0.0237 0.4579 0.2256 0.073 Uiso 0.499(10) calc A 2 GR .
H7B H -0.1464 0.5067 0.2018 0.073 Uiso 0.499(10) calc A 2 GR .
H7C H -0.0307 0.5837 0.2069 0.073 Uiso 0.499(10) calc A 2 GR .
C8 C -0.0241(11) 0.3477(11) 0.1467(4) 0.048(3) Uani 0.499(10) d A 2 . .
H8A H -0.0033 0.3200 0.1128 0.072 Uiso 0.499(10) calc A 2 GR .
H8B H -0.1156 0.3403 0.1582 0.072 Uiso 0.499(10) calc A 2 GR .
H8C H 0.0251 0.3059 0.1703 0.072 Uiso 0.499(10) calc A 2 GR .
C6 C -0.0335(11) 0.5377(15) 0.1044(5) 0.054(4) Uani 0.499(10) d A 2 . .
H6A H -0.0177 0.6153 0.1059 0.081 Uiso 0.499(10) calc A 2 GR .
H6B H -0.1255 0.5273 0.1064 0.081 Uiso 0.499(10) calc A 2 GR .
H6C H 0.0101 0.5111 0.0725 0.081 Uiso 0.499(10) calc A 2 GR .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 Si02 2.1492(14) . ?
Fe01 Si03 2.1941(17) . ?
Fe01 C00G 2.134(5) . ?
Fe01 C00J 2.085(6) . ?
Fe01 C00L 2.136(6) . ?
Fe01 C00N 2.074(5) . ?
Fe01 C00O 2.114(5) . ?
Fe01 C00Q 2.111(5) . ?
Si02 N004 1.939(4) . ?
Si02 N005 1.904(4) . ?
Si02 C00B 2.375(5) . ?
Si02 C00M 1.931(5) . ?
Si03 N006 1.897(4) . ?
Si03 N009 1.899(4) . ?
Si03 C00F 1.897(6) . ?
Si03 C00W 2.350(5) . ?
N004 C00A 1.471(6) . ?
N004 C00B 1.340(6) . ?
N005 C00B 1.312(6) . ?
N005 C00V 1.487(6) . ?
N006 C00S 1.465(6) . ?
N006 C00W 1.315(7) . ?
N007 C00H 1.283(6) . ?
N007 C00Q 1.420(6) . ?
N008 C00K 1.280(6) . ?
N008 C018 1.413(7) . ?
N009 C00W 1.333(7) . ?
N009 C013 1.479(7) . ?
C00A C2AA 1.495(10) . ?
C00A C1 1.51(3) . ?
C00A C3AA 1.614(13) . ?
C00A C4 1.602(13) . ?
C00A C2 1.51(3) . ?
C00A C3 1.467(12) . ?
C00B C00C 1.484(7) . ?
C00C C00U 1.372(7) . ?
C00C C01Q 1.338(9) . ?
C00D C00K 1.564(8) . ?
C00D C00T 1.533(7) . ?
C00D C00X 1.522(8) . ?
C00D C019 1.520(8) . ?
C00E C00H 1.547(6) . ?
C00E C01C 1.522(9) . ?
C00E C01E 1.511(8) . ?
C00E C01G 1.509(8) . ?
C00F C00K 1.525(7) . ?
C00G C00I 1.502(7) . ?
C00G C00J 1.421(7) . ?
C00G C00Q 1.440(7) . ?
C00H C00M 1.493(7) . ?
C00I C01T 1.500(9) . ?
C00I C026 1.468(10) . ?
C00J C00N 1.401(8) . ?
C00L C00O 1.402(7) . ?
C00L C00Q 1.416(8) . ?
C00L C00Y 1.531(8) . ?
C00N C00O 1.404(8) . ?
C00P C00U 1.376(8) . ?
C00P C016 1.332(8) . ?
C00R C00S 1.521(7) . ?
C00S C011 1.539(8) . ?
C00S C01A 1.520(9) . ?
C00V C0AA 1.325(13) . ?
C00V C1AA 1.657(13) . ?
C00V C5 1.602(11) . ?
C00V C7 1.567(12) . ?
C00V C8 1.654(14) . ?
C00V C6 1.359(13) . ?
C00W C015 1.506(8) . ?
C00Y C017 1.520(10) . ?
C00Y C01P 1.533(10) . ?
C00Z C014 1.505(9) . ?
C00Z C018 1.405(9) . ?
C00Z C01B 1.393(9) . ?
C010 C013 1.527(9) . ?
C012 C018 1.413(8) . ?
C012 C01F 1.500(10) . ?
C012 C01M 1.403(11) . ?
C013 C01O 1.505(10) . ?
C013 C01U 1.530(12) . ?
C014 C01L 1.514(10) . ?
C014 C01S 1.536(10) . ?
C015 C01D 1.376(10) . ?
C015 C01K 1.366(11) . ?
C016 C022 1.354(9) . ?
C01B C01N 1.385(11) . ?
C01D C01J 1.396(9) . ?
C01F C01I 1.549(8) . ?
C01F C01V 1.538(11) . ?
C01J C01R 1.332(14) . ?
C01K C01W 1.395(10) . ?
C01M C01N 1.368(12) . ?
C01Q C022 1.385(10) . ?
C01R C01W 1.391(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
Si02 Fe01 Si03 94.30(6) . . ?
C00G Fe01 Si02 98.66(13) . . ?
C00G Fe01 Si03 143.45(14) . . ?
C00G Fe01 C00L 71.5(2) . . ?
C00J Fe01 Si02 130.87(16) . . ?
C00J Fe01 Si03 109.29(16) . . ?
C00J Fe01 C00G 39.36(19) . . ?
C00J Fe01 C00L 84.5(2) . . ?
C00J Fe01 C00O 71.0(2) . . ?
C00J Fe01 C00Q 71.3(2) . . ?
C00L Fe01 Si02 108.27(14) . . ?
C00L Fe01 Si03 135.40(16) . . ?
C00N Fe01 Si02 169.80(18) . . ?
C00N Fe01 Si03 93.01(17) . . ?
C00N Fe01 C00G 71.3(2) . . ?
C00N Fe01 C00J 39.4(2) . . ?
C00N Fe01 C00L 70.8(2) . . ?
C00N Fe01 C00O 39.1(2) . . ?
C00N Fe01 C00Q 84.0(2) . . ?
C00O Fe01 Si02 144.05(16) . . ?
C00O Fe01 Si03 104.70(17) . . ?
C00O Fe01 C00G 84.0(2) . . ?
C00O Fe01 C00L 38.5(2) . . ?
C00Q Fe01 Si02 89.31(13) . . ?
C00Q Fe01 Si03 174.30(15) . . ?
C00Q Fe01 C00G 39.7(2) . . ?
C00Q Fe01 C00L 39.0(2) . . ?
C00Q Fe01 C00O 70.0(2) . . ?
Fe01 Si02 C00B 157.61(13) . . ?
N004 Si02 Fe01 139.09(12) . . ?
N004 Si02 C00B 34.32(16) . . ?
N005 Si02 Fe01 136.98(14) . . ?
N005 Si02 N004 67.28(17) . . ?
N005 Si02 C00B 33.46(16) . . ?
N005 Si02 C00M 95.6(2) . . ?
C00M Si02 Fe01 112.18(17) . . ?
C00M Si02 N004 92.01(19) . . ?
C00M Si02 C00B 90.21(19) . . ?
Fe01 Si03 C00W 122.52(18) . . ?
N006 Si03 Fe01 117.77(17) . . ?
N006 Si03 N009 68.23(18) . . ?
N006 Si03 C00F 107.8(2) . . ?
N006 Si03 C00W 34.01(18) . . ?
N009 Si03 Fe01 120.62(19) . . ?
N009 Si03 C00W 34.54(18) . . ?
C00F Si03 Fe01 124.23(15) . . ?
C00F Si03 N009 104.6(2) . . ?
C00F Si03 C00W 113.3(2) . . ?
C00A N004 Si02 134.9(3) . . ?
C00B N004 Si02 91.0(3) . . ?
C00B N004 C00A 130.7(4) . . ?
C00B N005 Si02 93.4(3) . . ?
C00B N005 C00V 129.9(4) . . ?
C00V N005 Si02 136.5(4) . . ?
C00S N006 Si03 137.5(3) . . ?
C00W N006 Si03 92.2(3) . . ?
C00W N006 C00S 130.2(4) . . ?
C00H N007 C00Q 123.4(4) . . ?
C00K N008 C018 125.8(5) . . ?
C00W N009 Si03 91.6(3) . . ?
C00W N009 C013 130.2(5) . . ?
C013 N009 Si03 137.4(4) . . ?
N004 C00A C2AA 106.6(5) . . ?
N004 C00A C1 114.3(10) . . ?
N004 C00A C3AA 108.8(5) . . ?
N004 C00A C4 103.6(5) . . ?
N004 C00A C2 112.0(11) . . ?
C2AA C00A C1 114.6(10) . . ?
C2AA C00A C3AA 104.8(7) . . ?
C2AA C00A C4 39.8(6) . . ?
C2AA C00A C2 132.7(11) . . ?
C1 C00A C3AA 107.2(8) . . ?
C1 C00A C4 81.3(9) . . ?
C4 C00A C3AA 138.5(7) . . ?
C2 C00A C1 22.5(10) . . ?
C2 C00A C3AA 87.9(9) . . ?
C2 C00A C4 103.4(9) . . ?
C3 C00A N004 114.4(6) . . ?
C3 C00A C2AA 71.4(8) . . ?
C3 C00A C1 125.9(10) . . ?
C3 C00A C3AA 33.6(6) . . ?
C3 C00A C4 108.5(8) . . ?
C3 C00A C2 113.7(10) . . ?
N004 C00B Si02 54.7(2) . . ?
N004 C00B C00C 124.7(4) . . ?
N005 C00B Si02 53.2(2) . . ?
N005 C00B N004 106.8(4) . . ?
N005 C00B C00C 127.7(4) . . ?
C00C C00B Si02 163.6(3) . . ?
C00U C00C C00B 118.0(5) . . ?
C01Q C00C C00B 124.7(5) . . ?
C01Q C00C C00U 117.3(5) . . ?
C00T C00D C00K 108.4(4) . . ?
C00X C00D C00K 117.8(4) . . ?
C00X C00D C00T 106.7(5) . . ?
C019 C00D C00K 107.9(5) . . ?
C019 C00D C00T 108.5(4) . . ?
C019 C00D C00X 107.2(5) . . ?
C01C C00E C00H 106.9(4) . . ?
C01E C00E C00H 113.6(4) . . ?
C01E C00E C01C 108.1(5) . . ?
C01G C00E C00H 111.1(4) . . ?
C01G C00E C01C 110.7(6) . . ?
C01G C00E C01E 106.5(5) . . ?
C00K C00F Si03 134.3(3) . . ?
C00I C00G Fe01 142.6(4) . . ?
C00J C00G Fe01 68.5(3) . . ?
C00J C00G C00I 120.4(5) . . ?
C00J C00G C00Q 117.4(5) . . ?
C00Q C00G Fe01 69.3(3) . . ?
C00Q C00G C00I 121.4(4) . . ?
N007 C00H C00E 115.3(4) . . ?
N007 C00H C00M 125.5(4) . . ?
C00M C00H C00E 119.0(4) . . ?
C01T C00I C00G 114.2(5) . . ?
C026 C00I C00G 110.6(6) . . ?
C026 C00I C01T 108.6(9) . . ?
C00G C00J Fe01 72.2(3) . . ?
C00N C00J Fe01 69.9(3) . . ?
C00N C00J C00G 120.7(5) . . ?
N008 C00K C00D 127.6(5) . . ?
N008 C00K C00F 116.6(5) . . ?
C00F C00K C00D 115.5(4) . . ?
C00O C00L Fe01 69.9(3) . . ?
C00O C00L C00Q 118.5(5) . . ?
C00O C00L C00Y 120.8(5) . . ?
C00Q C00L Fe01 69.6(3) . . ?
C00Q C00L C00Y 120.1(5) . . ?
C00Y C00L Fe01 140.0(4) . . ?
C00H C00M Si02 118.2(3) . . ?
C00J C00N Fe01 70.7(3) . . ?
C00J C00N C00O 120.7(5) . . ?
C00O C00N Fe01 72.0(3) . . ?
C00L C00O Fe01 71.6(3) . . ?
C00L C00O C00N 120.9(5) . . ?
C00N C00O Fe01 68.9(3) . . ?
C016 C00P C00U 120.1(5) . . ?
N007 C00Q Fe01 136.0(4) . . ?
N007 C00Q C00G 121.9(5) . . ?
C00G C00Q Fe01 71.0(3) . . ?
C00L C00Q Fe01 71.5(3) . . ?
C00L C00Q N007 116.1(5) . . ?
C00L C00Q C00G 121.7(4) . . ?
N006 C00S C00R 105.7(4) . . ?
N006 C00S C011 110.3(5) . . ?
N006 C00S C01A 112.4(5) . . ?
C00R C00S C011 109.2(5) . . ?
C01A C00S C00R 108.8(5) . . ?
C01A C00S C011 110.2(4) . . ?
C00C C00U C00P 121.8(5) . . ?
N005 C00V C1AA 102.0(6) . . ?
N005 C00V C5 112.5(5) . . ?
N005 C00V C7 106.6(5) . . ?
N005 C00V C8 109.8(6) . . ?
C0AA C00V N005 113.0(6) . . ?
C0AA C00V C1AA 111.7(8) . . ?
C0AA C00V C5 116.4(8) . . ?
C0AA C00V C7 49.7(7) . . ?
C0AA C00V C8 50.1(7) . . ?
C0AA C00V C6 133.6(8) . . ?
C5 C00V C1AA 99.4(7) . . ?
C5 C00V C8 74.0(7) . . ?
C7 C00V C1AA 65.3(7) . . ?
C7 C00V C5 140.3(7) . . ?
C7 C00V C8 99.3(8) . . ?
C8 C00V C1AA 147.7(7) . . ?
C6 C00V N005 113.4(7) . . ?
C6 C00V C1AA 59.0(9) . . ?
C6 C00V C5 40.7(8) . . ?
C6 C00V C7 115.8(10) . . ?
C6 C00V C8 110.9(9) . . ?
N006 C00W Si03 53.8(2) . . ?
N006 C00W N009 107.0(4) . . ?
N006 C00W C015 126.9(5) . . ?
N009 C00W Si03 53.9(2) . . ?
N009 C00W C015 126.0(5) . . ?
C015 C00W Si03 170.2(5) . . ?
C00L C00Y C01P 108.4(6) . . ?
C017 C00Y C00L 114.5(5) . . ?
C017 C00Y C01P 110.1(5) . . ?
C018 C00Z C014 121.5(5) . . ?
C01B C00Z C014 120.0(6) . . ?
C01B C00Z C018 118.5(6) . . ?
C018 C012 C01F 122.4(6) . . ?
C01M C012 C018 117.3(7) . . ?
C01M C012 C01F 120.4(6) . . ?
N009 C013 C010 104.9(5) . . ?
N009 C013 C01O 110.8(6) . . ?
N009 C013 C01U 112.3(6) . . ?
C01O C013 C010 109.4(6) . . ?
C01O C013 C01U 110.6(6) . . ?
C01U C013 C010 108.8(7) . . ?
C00Z C014 C01L 114.7(5) . . ?
C00Z C014 C01S 109.0(6) . . ?
C01L C014 C01S 111.0(6) . . ?
C01D C015 C00W 120.4(7) . . ?
C01K C015 C00W 119.9(6) . . ?
C01K C015 C01D 119.7(6) . . ?
C00P C016 C022 118.9(6) . . ?
N008 C018 C012 120.3(6) . . ?
C00Z C018 N008 119.0(5) . . ?
C00Z C018 C012 120.5(6) . . ?
C01N C01B C00Z 121.8(7) . . ?
C015 C01D C01J 119.4(8) . . ?
C012 C01F C01I 111.2(6) . . ?
C012 C01F C01V 112.6(7) . . ?
C01V C01F C01I 108.3(6) . . ?
C01R C01J C01D 121.2(8) . . ?
C015 C01K C01W 120.3(8) . . ?
C01N C01M C012 122.8(7) . . ?
C01M C01N C01B 118.5(7) . . ?
C00C C01Q C022 120.9(6) . . ?
C01J C01R C01W 120.2(7) . . ?
C01R C01W C01K 119.1(10) . . ?
C016 C022 C01Q 120.9(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1831332'
_audit_update_record             
;
2018-03-21 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;
_audit_creation_date             2017-12-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C45 H87 Fe N5 Si5'
_chemical_formula_sum            'C45 H87 Fe N5 Si5'
_chemical_formula_weight         894.50
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y+1/2, -z+1/2'
4 'x+1/2, -y+1/2, -z'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 'x, -y-1/2, z-1/2'
8 '-x-1/2, y-1/2, z'

_cell_length_a                   20.912(4)
_cell_length_b                   16.921(3)
_cell_length_c                   30.492(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10790(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14770
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0472
_cell_measurement_theta_min      1.6528
_exptl_absorpt_coefficient_mu    0.423
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3904
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1533
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            106532
_diffrn_reflns_theta_full        26.08
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         1.34
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7965
_reflns_number_total             10660
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.832
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.200
_refine_ls_extinction_coef       0.0054(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         10660
_refine_ls_number_restraints     336
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0845
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1164P)²+12.2304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2021
_refine_ls_wR_factor_ref         0.2299
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C28(H28), C31(H31)
3.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B)
3.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C24(H24), C25(H25), C11(H11), C13(H13), C12(H12), C14(H14), C15(H15)
3.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C34(H34A,H34B,H34C), C9(H9A,H9B,H9C), C44(H44A,H44B,
 H44C), C3(H3A,H3B,H3C), C8(H8A,H8B,H8C), C45(H45A,H45B,H45C), C42(H42A,H42B,
 H42C), C29(H29A,H29B,H29C), C21(H21A,H21B,H21C), C32(H32A,H32B,H32C), C43(H43A,
 H43B,H43C), C19(H19A,H19B,H19C), C39(H39A,H39B,H39C), C30(H30A,H30B,H30C),
 C4(H4A,H4B,H4C), C37(H37A,H37B,H37C), C35(H35A,H35B,H35C), C41(H41A,H41B,H41C),
  C33(H33A,H33B,H33C), C7(H7A,H7B,H7C), C40(H40A,H40B,H40C), C5(H5A,H5B,H5C),
 C36(H36A,H36B,H36C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Fe1 Fe 0.09068(3) 0.77546(3) 0.43162(2) 0.0298(2) Uani 1 d . . .
Si2 Si 0.21445(6) 0.77532(8) 0.37039(4) 0.0336(3) Uani 1 d . . .
Si1 Si -0.00798(6) 0.73033(6) 0.38244(4) 0.0272(3) Uani 1 d . . .
Si5 Si 0.02641(6) 0.82395(8) 0.52196(4) 0.0351(3) Uani 1 d . . .
Si4 Si 0.11025(6) 0.67917(8) 0.51839(4) 0.0364(3) Uani 1 d . . .
Si3 Si 0.18959(6) 0.91571(7) 0.42735(4) 0.0341(3) Uani 1 d . . .
N3 N -0.04237(15) 0.81380(19) 0.35209(11) 0.0257(7) Uani 1 d . . .
N4 N -0.09022(15) 0.75101(19) 0.40318(11) 0.0252(7) Uani 1 d . . .
N5 N 0.01618(16) 0.5796(2) 0.28014(11) 0.0279(7) Uani 1 d . . .
C6 C -0.1371(2) 0.7125(2) 0.43283(14) 0.0302(9) Uani 1 d . . .
C1 C -0.09656(19) 0.8111(2) 0.37503(13) 0.0251(8) Uani 1 d . . .
N2 N 0.07405(17) 0.7587(2) 0.49408(12) 0.0309(8) Uani 1 d . . .
N1 N 0.16490(17) 0.8273(2) 0.40460(12) 0.0343(8) Uani 1 d . . .
C27 C -0.07530(19) 0.6350(2) 0.23889(13) 0.0282(9) Uani 1 d . . .
C10 C -0.15255(19) 0.8648(2) 0.37085(14) 0.0283(9) Uani 1 d . . .
C23 C 0.0343(2) 0.6788(3) 0.22406(13) 0.0315(9) Uani 1 d . . .
C17 C 0.00868(18) 0.5832(2) 0.32161(13) 0.0250(8) Uani 1 d . . .
C26 C -0.0954(2) 0.6846(3) 0.20518(15) 0.0367(10) Uani 1 d . . .
H26 H -0.1388 0.6867 0.1985 0.044 Uiso 1 calc . . R
C20 C 0.0968(2) 0.4817(3) 0.32784(15) 0.0368(10) Uani 1 d . . .
H20A H 0.0892 0.4680 0.2977 0.055 Uiso 1 calc . . GR
H20B H 0.1105 0.4356 0.3436 0.055 Uiso 1 calc . . GR
H20C H 0.1295 0.5214 0.3293 0.055 Uiso 1 calc . . GR
C28 C 0.10587(19) 0.6709(3) 0.23258(15) 0.0328(9) Uani 1 d . . .
H28 H 0.1122 0.6677 0.2644 0.039 Uiso 1 calc . . R
C22 C -0.00956(19) 0.6343(2) 0.24906(13) 0.0272(8) Uani 1 d . . .
C18 C 0.0352(2) 0.5135(2) 0.34828(13) 0.0291(9) Uani 1 d . . .
C16 C -0.0325(2) 0.6422(2) 0.34529(13) 0.0291(9) Uani 1 d . . .
H16A H -0.0610 0.6105 0.3633 0.035 Uiso 1 calc . . R
H16B H -0.0592 0.6654 0.3227 0.035 Uiso 1 calc . . R
C24 C 0.0113(2) 0.7267(3) 0.19110(14) 0.0371(10) Uani 1 d . . .
H24 H 0.0399 0.7572 0.1750 0.045 Uiso 1 calc . . R
C2 C -0.0187(2) 0.8708(2) 0.31939(14) 0.0314(9) Uani 1 d . . .
C31 C -0.1250(2) 0.5830(3) 0.26121(14) 0.0330(9) Uani 1 d . . .
H31 H -0.1041 0.5546 0.2853 0.040 Uiso 1 calc . . R
C25 C -0.0537(2) 0.7306(3) 0.18130(15) 0.0418(11) Uani 1 d . . .
H25 H -0.0686 0.7636 0.1591 0.050 Uiso 1 calc . . R
C34 C 0.1770(2) 0.6788(3) 0.35439(16) 0.0403(11) Uani 1 d . . .
H34A H 0.1762 0.6441 0.3793 0.060 Uiso 1 calc . . GR
H34B H 0.2015 0.6549 0.3313 0.060 Uiso 1 calc . . GR
H34C H 0.1341 0.6879 0.3444 0.060 Uiso 1 calc . . GR
C11 C -0.1583(2) 0.9316(3) 0.39741(15) 0.0358(10) Uani 1 d . . .
H11 H -0.1270 0.9428 0.4181 0.043 Uiso 1 calc . . R
C9 C -0.1691(2) 0.7714(3) 0.46366(15) 0.0374(10) Uani 1 d . . .
H9A H -0.1369 0.8016 0.4786 0.056 Uiso 1 calc . . GR
H9B H -0.1945 0.7434 0.4848 0.056 Uiso 1 calc . . GR
H9C H -0.1959 0.8064 0.4470 0.056 Uiso 1 calc . . GR
C44 C -0.0197(2) 0.8853(3) 0.48233(16) 0.0415(11) Uani 1 d . . .
H44A H 0.0083 0.9228 0.4687 0.062 Uiso 1 calc . . GR
H44B H -0.0531 0.9129 0.4976 0.062 Uiso 1 calc . . GR
H44C H -0.0382 0.8518 0.4603 0.062 Uiso 1 calc . . GR
C13 C -0.2567(2) 0.9645(3) 0.36280(18) 0.0437(11) Uani 1 d . . .
H13 H -0.2919 0.9978 0.3602 0.052 Uiso 1 calc . . R
C12 C -0.2101(2) 0.9807(3) 0.39312(17) 0.0413(11) Uani 1 d . . .
H12 H -0.2136 1.0252 0.4109 0.050 Uiso 1 calc . . R
C14 C -0.2517(2) 0.8994(3) 0.33622(17) 0.0457(12) Uani 1 d . . .
H14 H -0.2835 0.8888 0.3157 0.055 Uiso 1 calc . . R
C3 C 0.0474(2) 0.8408(3) 0.30708(16) 0.0400(11) Uani 1 d . . .
H3A H 0.0740 0.8396 0.3327 0.060 Uiso 1 calc . . GR
H3B H 0.0661 0.8755 0.2856 0.060 Uiso 1 calc . . GR
H3C H 0.0440 0.7886 0.2951 0.060 Uiso 1 calc . . GR
C15 C -0.1999(2) 0.8497(3) 0.33992(16) 0.0379(10) Uani 1 d . . .
H15 H -0.1965 0.8058 0.3217 0.045 Uiso 1 calc . . R
C8 C -0.0998(2) 0.6521(3) 0.45941(16) 0.0424(11) Uani 1 d . . .
H8A H -0.0847 0.6109 0.4404 0.064 Uiso 1 calc . . GR
H8B H -0.1270 0.6298 0.4815 0.064 Uiso 1 calc . . GR
H8C H -0.0640 0.6775 0.4732 0.064 Uiso 1 calc . . GR
C45 C -0.0315(3) 0.7735(4) 0.55965(17) 0.0525(13) Uani 1 d . . .
H45A H -0.0577 0.7377 0.5431 0.079 Uiso 1 calc . . GR
H45B H -0.0581 0.8123 0.5735 0.079 Uiso 1 calc . . GR
H45C H -0.0084 0.7446 0.5816 0.079 Uiso 1 calc . . GR
C42 C 0.0556(3) 0.5926(3) 0.52403(18) 0.0521(13) Uani 1 d . . .
H42A H 0.0189 0.6075 0.5411 0.078 Uiso 1 calc . . GR
H42B H 0.0777 0.5502 0.5384 0.078 Uiso 1 calc . . GR
H42C H 0.0420 0.5756 0.4955 0.078 Uiso 1 calc . . GR
C29 C 0.1448(2) 0.7407(3) 0.21563(16) 0.0435(11) Uani 1 d . . .
H29A H 0.1432 0.7417 0.1842 0.065 Uiso 1 calc . . GR
H29B H 0.1885 0.7353 0.2250 0.065 Uiso 1 calc . . GR
H29C H 0.1274 0.7890 0.2271 0.065 Uiso 1 calc . . GR
C21 C 0.0482(2) 0.5345(3) 0.39632(14) 0.0353(10) Uani 1 d . . .
H21A H 0.0750 0.5805 0.3977 0.053 Uiso 1 calc . . GR
H21B H 0.0692 0.4910 0.4105 0.053 Uiso 1 calc . . GR
H21C H 0.0084 0.5452 0.4109 0.053 Uiso 1 calc . . GR
C32 C -0.1793(2) 0.6319(3) 0.28027(16) 0.0434(11) Uani 1 d . . .
H32A H -0.1622 0.6703 0.3002 0.065 Uiso 1 calc . . GR
H32B H -0.2083 0.5978 0.2956 0.065 Uiso 1 calc . . GR
H32C H -0.2015 0.6584 0.2570 0.065 Uiso 1 calc . . GR
C43 C 0.0707(3) 0.8958(4) 0.5575(2) 0.0605(16) Uani 1 d . . .
H43A H 0.0931 0.8676 0.5801 0.091 Uiso 1 calc . . GR
H43B H 0.0409 0.9318 0.5707 0.091 Uiso 1 calc . . GR
H43C H 0.1008 0.9248 0.5400 0.091 Uiso 1 calc . . GR
C19 C -0.0170(2) 0.4484(3) 0.34691(17) 0.0430(11) Uani 1 d . . .
H19A H -0.0547 0.4669 0.3617 0.065 Uiso 1 calc . . GR
H19B H -0.0015 0.4017 0.3613 0.065 Uiso 1 calc . . GR
H19C H -0.0272 0.4362 0.3170 0.065 Uiso 1 calc . . GR
C39 C 0.1246(3) 0.9908(3) 0.4303(2) 0.0671(17) Uani 1 d . . .
H39A H 0.1137 1.0079 0.4012 0.101 Uiso 1 calc . . GR
H39B H 0.1389 1.0353 0.4471 0.101 Uiso 1 calc . . GR
H39C H 0.0876 0.9680 0.4440 0.101 Uiso 1 calc . . GR
C30 C 0.1310(2) 0.5944(3) 0.21242(19) 0.0515(13) Uani 1 d . . .
H30A H 0.1058 0.5507 0.2226 0.077 Uiso 1 calc . . GR
H30B H 0.1748 0.5868 0.2209 0.077 Uiso 1 calc . . GR
H30C H 0.1283 0.5976 0.1810 0.077 Uiso 1 calc . . GR
C4 C -0.0132(2) 0.9532(3) 0.33938(17) 0.0452(12) Uani 1 d . . .
H4A H -0.0550 0.9722 0.3470 0.068 Uiso 1 calc . . GR
H4B H 0.0059 0.9885 0.3185 0.068 Uiso 1 calc . . GR
H4C H 0.0129 0.9509 0.3652 0.068 Uiso 1 calc . . GR
C37 C 0.2537(3) 0.9681(4) 0.3962(2) 0.0679(18) Uani 1 d . . .
H37A H 0.2915 0.9360 0.3956 0.102 Uiso 1 calc . . GR
H37B H 0.2631 1.0175 0.4103 0.102 Uiso 1 calc . . GR
H37C H 0.2394 0.9778 0.3668 0.102 Uiso 1 calc . . GR
C35 C 0.2329(3) 0.8278(3) 0.31739(16) 0.0466(12) Uani 1 d . . .
H35A H 0.1940 0.8478 0.3049 0.070 Uiso 1 calc . . GR
H35B H 0.2525 0.7915 0.2973 0.070 Uiso 1 calc . . GR
H35C H 0.2617 0.8709 0.3230 0.070 Uiso 1 calc . . GR
C41 C 0.1418(3) 0.7027(4) 0.57440(17) 0.0603(15) Uani 1 d . . .
H41A H 0.1743 0.7425 0.5722 0.090 Uiso 1 calc . . GR
H41B H 0.1597 0.6558 0.5872 0.090 Uiso 1 calc . . GR
H41C H 0.1076 0.7217 0.5925 0.090 Uiso 1 calc . . GR
C33 C -0.1524(3) 0.5227(3) 0.2297(2) 0.0578(15) Uani 1 d . . .
H33A H -0.1730 0.5495 0.2058 0.087 Uiso 1 calc . . GR
H33B H -0.1830 0.4903 0.2447 0.087 Uiso 1 calc . . GR
H33C H -0.1185 0.4901 0.2185 0.087 Uiso 1 calc . . GR
C7 C -0.1878(2) 0.6708(3) 0.40561(17) 0.0465(12) Uani 1 d . . .
H7A H -0.2105 0.7090 0.3883 0.070 Uiso 1 calc . . GR
H7B H -0.2172 0.6441 0.4247 0.070 Uiso 1 calc . . GR
H7C H -0.1676 0.6330 0.3866 0.070 Uiso 1 calc . . GR
C40 C 0.1790(3) 0.6436(3) 0.48506(18) 0.0510(13) Uani 1 d . . .
H40A H 0.1637 0.6238 0.4575 0.076 Uiso 1 calc . . GR
H40B H 0.2008 0.6022 0.5006 0.076 Uiso 1 calc . . GR
H40C H 0.2081 0.6866 0.4800 0.076 Uiso 1 calc . . GR
C5 C -0.0611(3) 0.8722(3) 0.27935(16) 0.0482(13) Uani 1 d . . .
H5A H -0.0670 0.8193 0.2688 0.072 Uiso 1 calc . . GR
H5B H -0.0413 0.9037 0.2569 0.072 Uiso 1 calc . . GR
H5C H -0.1018 0.8945 0.2869 0.072 Uiso 1 calc . . GR
C36 C 0.2937(2) 0.7496(4) 0.39625(18) 0.0540(14) Uani 1 d . . .
H36A H 0.3166 0.7972 0.4029 0.081 Uiso 1 calc . . GR
H36B H 0.3183 0.7181 0.3762 0.081 Uiso 1 calc . . GR
H36C H 0.2865 0.7203 0.4228 0.081 Uiso 1 calc . . GR
C38 C 0.2208(3) 0.9006(4) 0.48367(19) 0.0653(17) Uani 1 d . . .
H38A H 0.1921 0.8671 0.4997 0.098 Uiso 1 calc . . GR
H38B H 0.2242 0.9508 0.4982 0.098 Uiso 1 calc . . GR
H38C H 0.2622 0.8763 0.4822 0.098 Uiso 1 calc . . GR


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Si1 2.6626(14) . ?
Fe1 N2 1.956(4) . ?
Fe1 N1 1.964(4) . ?
Si2 N1 1.713(4) . ?
Si2 C34 1.877(5) . ?
Si2 C35 1.884(5) . ?
Si2 C36 1.886(5) . ?
Si1 N3 1.835(3) . ?
Si1 N4 1.865(3) . ?
Si1 C1 2.313(4) . ?
Si1 C16 1.942(4) . ?
Si5 N2 1.713(4) . ?
Si5 C44 1.863(5) . ?
Si5 C45 1.875(5) . ?
Si5 C43 1.875(5) . ?
Si4 N2 1.713(4) . ?
Si4 C42 1.866(5) . ?
Si4 C41 1.874(5) . ?
Si4 C40 1.861(5) . ?
Si3 N1 1.728(4) . ?
Si3 C39 1.863(6) . ?
Si3 C37 1.866(6) . ?
Si3 C38 1.855(6) . ?
N3 C1 1.333(5) . ?
N3 C2 1.473(5) . ?
N4 C6 1.485(5) . ?
N4 C1 1.337(5) . ?
N5 C17 1.276(5) . ?
N5 C22 1.430(5) . ?
C6 C9 1.525(6) . ?
C6 C8 1.520(6) . ?
C6 C7 1.519(6) . ?
C1 C10 1.487(6) . ?
C27 C26 1.392(6) . ?
C27 C22 1.409(6) . ?
C27 C31 1.522(6) . ?
C10 C11 1.396(6) . ?
C10 C15 1.391(6) . ?
C23 C28 1.524(6) . ?
C23 C22 1.411(6) . ?
C23 C24 1.378(6) . ?
C17 C18 1.535(5) . ?
C17 C16 1.504(5) . ?
C26 C25 1.378(7) . ?
C20 C18 1.530(6) . ?
C28 C29 1.525(6) . ?
C28 C30 1.527(6) . ?
C18 C21 1.532(6) . ?
C18 C19 1.552(6) . ?
C24 C25 1.393(7) . ?
C2 C3 1.521(6) . ?
C2 C4 1.526(6) . ?
C2 C5 1.508(6) . ?
C31 C32 1.519(6) . ?
C31 C33 1.515(6) . ?
C11 C12 1.371(6) . ?
C13 C12 1.371(7) . ?
C13 C14 1.372(7) . ?
C14 C15 1.377(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 Si1 111.65(11) . . ?
N2 Fe1 N1 127.85(16) . . ?
N1 Fe1 Si1 120.27(12) . . ?
N1 Si2 C34 110.6(2) . . ?
N1 Si2 C35 113.8(2) . . ?
N1 Si2 C36 113.3(2) . . ?
C34 Si2 C35 105.9(2) . . ?
C34 Si2 C36 105.9(3) . . ?
C35 Si2 C36 106.7(2) . . ?
N3 Si1 Fe1 111.53(11) . . ?
N3 Si1 N4 70.45(15) . . ?
N3 Si1 C1 35.14(14) . . ?
N3 Si1 C16 101.14(17) . . ?
N4 Si1 Fe1 118.00(11) . . ?
N4 Si1 C1 35.32(14) . . ?
N4 Si1 C16 95.63(17) . . ?
C1 Si1 Fe1 120.41(10) . . ?
C16 Si1 Fe1 138.92(13) . . ?
C16 Si1 C1 100.66(16) . . ?
N2 Si5 C44 109.8(2) . . ?
N2 Si5 C45 112.7(2) . . ?
N2 Si5 C43 114.7(2) . . ?
C44 Si5 C45 108.5(2) . . ?
C44 Si5 C43 105.7(3) . . ?
C43 Si5 C45 105.1(3) . . ?
N2 Si4 C42 112.7(2) . . ?
N2 Si4 C41 112.6(2) . . ?
N2 Si4 C40 111.0(2) . . ?
C42 Si4 C41 107.4(3) . . ?
C40 Si4 C42 105.7(3) . . ?
C40 Si4 C41 107.1(3) . . ?
N1 Si3 C39 113.1(2) . . ?
N1 Si3 C37 114.9(2) . . ?
N1 Si3 C38 111.0(2) . . ?
C39 Si3 C37 103.0(3) . . ?
C38 Si3 C39 107.8(3) . . ?
C38 Si3 C37 106.5(3) . . ?
C1 N3 Si1 92.4(2) . . ?
C1 N3 C2 131.6(3) . . ?
C2 N3 Si1 135.5(3) . . ?
C6 N4 Si1 137.2(3) . . ?
C1 N4 Si1 90.9(2) . . ?
C1 N4 C6 131.2(3) . . ?
C17 N5 C22 125.4(3) . . ?
N4 C6 C9 112.2(3) . . ?
N4 C6 C8 106.3(3) . . ?
N4 C6 C7 109.4(3) . . ?
C8 C6 C9 109.6(4) . . ?
C7 C6 C9 109.6(4) . . ?
C7 C6 C8 109.7(4) . . ?
N3 C1 Si1 52.45(19) . . ?
N3 C1 N4 106.2(3) . . ?
N3 C1 C10 127.1(4) . . ?
N4 C1 Si1 53.7(2) . . ?
N4 C1 C10 126.7(4) . . ?
C10 C1 Si1 178.5(3) . . ?
Si5 N2 Fe1 119.5(2) . . ?
Si5 N2 Si4 123.3(2) . . ?
Si4 N2 Fe1 117.18(19) . . ?
Si2 N1 Fe1 120.3(2) . . ?
Si2 N1 Si3 120.5(2) . . ?
Si3 N1 Fe1 117.02(19) . . ?
C26 C27 C22 117.6(4) . . ?
C26 C27 C31 118.1(4) . . ?
C22 C27 C31 124.2(4) . . ?
C11 C10 C1 120.9(4) . . ?
C15 C10 C1 120.4(4) . . ?
C15 C10 C11 118.7(4) . . ?
C22 C23 C28 120.0(4) . . ?
C24 C23 C28 121.2(4) . . ?
C24 C23 C22 118.7(4) . . ?
N5 C17 C18 116.4(3) . . ?
N5 C17 C16 125.3(4) . . ?
C16 C17 C18 117.6(3) . . ?
C25 C26 C27 122.6(4) . . ?
C23 C28 C29 113.5(4) . . ?
C23 C28 C30 110.1(4) . . ?
C29 C28 C30 109.6(4) . . ?
C27 C22 N5 121.3(4) . . ?
C27 C22 C23 120.7(4) . . ?
C23 C22 N5 117.3(4) . . ?
C17 C18 C19 106.0(3) . . ?
C20 C18 C17 111.0(3) . . ?
C20 C18 C21 108.8(3) . . ?
C20 C18 C19 109.4(4) . . ?
C21 C18 C17 113.1(3) . . ?
C21 C18 C19 108.3(4) . . ?
C17 C16 Si1 129.7(3) . . ?
C23 C24 C25 121.7(4) . . ?
N3 C2 C3 104.7(3) . . ?
N3 C2 C4 110.7(4) . . ?
N3 C2 C5 111.1(4) . . ?
C3 C2 C4 109.6(4) . . ?
C5 C2 C3 109.8(4) . . ?
C5 C2 C4 110.7(4) . . ?
C32 C31 C27 111.5(4) . . ?
C33 C31 C27 111.3(4) . . ?
C33 C31 C32 109.1(4) . . ?
C26 C25 C24 118.5(4) . . ?
C12 C11 C10 120.3(4) . . ?
C12 C13 C14 120.3(4) . . ?
C11 C12 C13 120.3(4) . . ?
C13 C14 C15 120.1(5) . . ?
C14 C15 C10 120.3(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
