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

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

data_21MA168_WS381
_database_code_depnum_ccdc_archive 'CCDC 2171951'
loop_
_audit_author_name
_audit_author_address
'XRD service University of Bern'
;University of Bern
Switzerland
;
_audit_update_record             
;
2022-05-10 deposited with the CCDC.	2022-12-28 downloaded from the CCDC.
;

_audit_creation_date             2021-09-13T10:21:16-00:00

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

_chemical_formula_moiety         'C24 H53 Fe N3 Si4'
_chemical_formula_sum            'C24 H53 Fe N3 Si4'
_chemical_formula_weight         551.9

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

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

_cell_length_a                   18.67067(17)
_cell_length_b                   18.94109(18)
_cell_length_c                   18.90816(17)
_cell_angle_alpha                90
_cell_angle_beta                 94.3084(8)
_cell_angle_gamma                90
_cell_volume                     6667.84(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    173.01(10)
_cell_measurement_reflns_used    47958
_cell_measurement_theta_min      3.197
_cell_measurement_theta_max      78.754

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

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.083
_exptl_crystal_density_diffrn    1.1
_exptl_crystal_F_000             2400
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 -1 0.1197
-1 -1 1 0.1063
1 0 -1 0.086
-1 0 1 0.1187
-1 1 1 0.1033
1 -1 -1 0.1138
1 1 0 0.1176
-1 -1 0 0.0431
-1 0 0 0.0296
1 0 0 0.0536
1 -1 0 0.1052
1 1 1 0.1229
-1 -1 -1 0.1021
1 0 1 0.0964
-1 0 -1 0.1004
-1 1 -1 0.0941
1 -1 1 0.0941
0 1 0 0.1505
0 -1 0 0.1001
0 1 -1 0.1174
0 -9 -9 0.1183
1 -9 9 0.1052
1 4 12 0.1229
-1 6 -11 0.1023
-1 10 -7 0.1194

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0006 0.9992 -0.9995 0.1297 -0.0087 -0.047
-1.0006 -0.9992 0.9995 -0.1297 0.0087 0.047
1.0003 -0.0009 -0.9994 0.1074 0.0129 0.0282
-1.0003 0.0009 0.9994 -0.1074 -0.0129 -0.0282
-1.0001 1.001 0.9994 -0.0851 -0.0346 -0.1034
1.0001 -1.001 -0.9994 0.0851 0.0346 0.1034
0.9999 1.0001 0.001 0.0743 0.0426 -0.0783
-0.9999 -1.0001 -0.001 -0.0743 -0.0426 0.0783
-0.9997 0 -0.001 -0.052 -0.0642 0.0031
0.9997 0 0.001 0.052 0.0642 -0.0031
0.9995 -1.0001 0.001 0.0297 0.0859 0.072
0.9993 1.0011 1.0014 0.0188 0.0939 -0.1096
-0.9993 -1.0011 -1.0014 -0.0188 -0.0939 0.1096
0.9991 0.001 1.0014 -0.0034 0.1156 -0.0345
-0.9991 -0.001 -1.0014 0.0034 -0.1156 0.0345
-0.9988 0.9991 -1.0014 0.0257 -0.1372 -0.0407
0.9988 -0.9991 1.0014 -0.0257 0.1372 0.0407
0.0002 1.0001 0 0.0223 -0.0216 -0.0752
-0.0002 -1.0001 0 -0.0223 0.0216 0.0752
0.0009 0.9991 -1.0004 0.0777 -0.073 -0.0439
0.0035 -9.0093 -9.0039 0.2983 -0.2672 0.9585
0.9919 -8.9922 9.005 -0.647 0.7211 0.3916
0.9931 4.0117 12.0062 -0.5238 0.5937 -0.6797
-0.9914 5.99 -11.0059 0.6911 -0.7588 -0.1034
-0.9929 9.9942 -7.0041 0.5585 -0.6401 -0.5294


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

_exptl_absorpt_coefficient_mu    5.11
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.33475
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.352
_shelx_estimated_absorpt_T_max   0.676
_oxdiff_exptl_absorpt_empirical_details 
;
        Empirical correction (ABSPACK) includes:
        - Absorption correction using spherical harmonics
        - Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.026
_oxdiff_exptl_absorpt_empirical_full_min 0.603

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

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_ambient_temperature      173.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0520583
_diffrn_orient_matrix_ub_12      0.0222479
_diffrn_orient_matrix_ub_13      -0.0553709
_diffrn_orient_matrix_ub_21      0.0642145
_diffrn_orient_matrix_ub_22      -0.0216599
_diffrn_orient_matrix_ub_23      0.0513757
_diffrn_orient_matrix_ub_31      -0.0031055
_diffrn_orient_matrix_ub_32      -0.0751707
_diffrn_orient_matrix_ub_33      -0.0312351
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_number            132519
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.208
_diffrn_reflns_theta_max         76.739
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             14043
_reflns_number_gt                12093
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_measurement_details      
;
        List of Runs (angles in degrees, time in seconds):
  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  52.00   0.50    2.50    --  -23.00  29.00  37.00  174
  2  ω    -97.00 -10.00   0.50    2.50    --  -23.00 -29.00-123.00  174
  3  ω    -26.00  31.00   0.50    2.50    --   47.70 -29.00-123.00  114
  4  ω     35.00 123.00   0.50    2.50    --   47.70  29.00  37.00  176
  5  ω    101.00 177.00   0.50   10.00    --  113.25  29.00  37.00  152
  6  ω    -36.00  49.00   0.50    2.50    --  -23.00  45.00 -90.00  170
  7  ω    -36.00  49.00   0.50    2.50    --  -23.00  45.00  90.00  170
  8  ω    -70.00 -12.00   0.50    2.50    --  -23.00 125.00-180.00  116
  9  ω    -70.00 -12.00   0.50    2.50    --  -23.00 125.00  60.00  116
 10  ω     25.00 120.00   0.50    2.50    --   47.70  77.00 150.00  190
 11  ω     33.00 120.00   0.50    2.50    --   47.70  57.00 120.00  174
 12  ω     36.00 121.00   0.50    2.50    --   47.70  38.00-150.00  170
 13  ω     25.00 120.00   0.50    2.50    --   47.70  77.00-180.00  190
 14  ω     25.00 120.00   0.50    2.50    --   47.70  77.00 120.00  190
 15  ω     91.00 177.00   0.50   10.00    --  113.25  76.00 158.58  172
 16  ω     97.00 177.00   0.50   10.00    --  113.25  61.00 120.00  160
 17  ω     42.00  67.00   0.50   10.00    --  113.25 -61.00  60.00   50
 18  ω    101.00 128.00   0.50   10.00    --  113.25  45.00 120.00   54
 19  ω     91.00 117.00   0.50   10.00    --  113.25  77.00  60.00   52
 20  ω     42.00  68.00   0.50   10.00    --  113.25 -61.00 -60.00   52
 21  ω    136.00 177.00   0.50   10.00    --  113.25  77.00-180.00   82
 22  ω     91.00 117.00   0.50   10.00    --  113.25  77.00-180.00   52
 23  ω    101.00 135.00   0.50   10.00    --  113.25  45.00 112.18   68
 24  ω     92.00 119.00   0.50   10.00    --  113.25  73.00 157.41   54
 25  ω     97.00 123.00   0.50   10.00    --  113.25  61.00 150.00   52
 26  ω     51.00  95.00   0.50   10.00    --  113.25 -94.00 120.00   88
 27  ω     44.00  87.00   0.50   10.00    --  113.25 -77.00 -30.00   86
 28  ω    102.00 128.00   0.50   10.00    --  113.25  30.00  90.00   52
 29  ω    102.00 127.00   0.50   10.00    --  113.25  45.00 150.00   50
 30  ω     93.00 121.00   0.50   10.00    --  113.25  71.00  75.57   56
 31  ω     42.00  67.00   0.50   10.00    --  113.25 -61.00-150.00   50
 32  ω     97.00 123.00   0.50   10.00    --  113.25  61.00-180.00   52
 33  ω    130.00 176.00   0.50   10.00    --  113.25  77.00  90.00   92
 34  ω     42.00  99.00   0.50   10.00    --  113.25 -77.00  60.00  114
 35  ω    101.00 173.00   0.50   10.00    --  113.25  86.00 -47.52  144
 36  ω    100.00 172.00   0.50   10.00    --  113.25  51.00-162.62  144
 37  ω     91.00 117.00   0.50   10.00    --  113.25  77.00  90.00   52
 38  ω     42.00  67.00   0.50   10.00    --  113.25 -61.00  90.00   50
 39  ω     94.00 120.00   0.50   10.00    --  113.25  68.00 157.73   52
 40  ω     98.00 158.00   0.50   10.00    --  113.25  61.00  90.00  120
 41  ω    118.00 175.00   0.50   10.00    --  113.25  52.00-115.77  114
 42  ω     91.00 118.00   0.50   10.00    --  113.25  76.00 116.79   54
 43  ω     55.00  96.00   0.50   10.00    --  113.25 -94.00 -60.00   82
 44  ω     42.00  67.00   0.50   10.00    --  113.25 -61.00 -90.00   50
 45  ω     50.00  97.00   0.50   10.00    --  113.25 -94.00 150.00   94
 46  ω    101.00 139.00   0.50   10.00    --  113.25  30.00-180.00   76
 47  ω     98.00 123.00   0.50   10.00    --  113.25  61.00  60.00   50
 48  ω    123.00 149.00   0.50   10.00    --  113.25  77.00 120.00   52
 49  ω     42.00  86.00   0.50   10.00    --  113.25 -72.00 152.78   88
 50  ω    101.00 128.00   0.50   10.00    --  113.25  52.00 162.62   54
 51  ω    101.00 135.00   0.50   10.00    --  113.25  47.00 143.11   68
 52  ω     91.00 118.00   0.50   10.00    --  113.25  77.00 120.00   54
 53  ω     66.00 100.00   0.50   10.00    --  113.25 -77.00-180.00   68
 54  ω    127.00 177.00   0.50   10.00    --  113.25  71.00  75.57  100
 55  ω    101.00 170.00   0.50   10.00    --  113.25  45.00-150.00  138
 56  ω    101.00 134.00   0.50   10.00    --  113.25  45.00  90.00   66
 57  ω    102.00 127.00   0.50   10.00    --  113.25  30.00 150.00   50
 58  ω    142.00 169.00   0.50   10.00    --  113.25  42.00  59.80   54
 59  ω    131.00 177.00   0.50   10.00    --  113.25  45.00 150.00   92
 60  ω     42.00  67.00   0.50   10.00    --  113.25 -61.00 120.00   50
 61  ω     42.00  67.00   0.50   10.00    --  113.25 -61.00 150.00   50
 62  ω     43.00  72.00   0.50   10.00    --  113.25-102.00  66.59   58
 63  ω    110.00 137.00   0.50   10.00    --  113.25  45.00  60.00   54
 64  ω    103.00 128.00   0.50   10.00    --  113.25  30.00-150.00   50
 65  ω    102.00 127.00   0.50   10.00    --  113.25  46.00 140.11   50
 66  ω    104.00 176.00   0.50   10.00    --  113.25  45.00 173.85  144
 67  ω     91.00 118.00   0.50   10.00    --  113.25  77.00 150.00   54
 68  ω     43.00 104.00   0.50   10.00    --  113.25-114.00 -55.85  122
;

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

_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'

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

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   geom

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

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0968P)²+1.7896P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         14043
_refine_ls_number_parameters     742
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1523
_refine_ls_wR_factor_gt          0.1462
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.063
_olex2_refinement_description    
;
        1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
        2. Rigid bond restraints
 Si2, C4, C5, C6
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C14, C19A, C18A, C17A, C16A, C15A
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C14, C19, C18, C17, C16, C15
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
        3. Uiso/Uaniso restraints and constraints
Uanis(C45A) \\sim Ueq, Uanis(C47A) \\sim Ueq, Uanis(C48A) \\sim Ueq: with sigma
        of 0.01 and sigma for terminal atoms of 0.02
Uanis(C16) \\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C18A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C35A) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C36A) \\sim Ueq: with sigma
        of 0.01 and sigma for terminal atoms of 0.02
        4. Others
 Sof(H20C)=Sof(H20D)=Sof(C21A)=Sof(H21C)=Sof(H21D)=Sof(C23A)=Sof(H23D)=
 Sof(H23E)=Sof(H23F)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(1)
 Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C24)=Sof(H24A)=Sof(H24B)=
 Sof(H24C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(1)
 Sof(H44C)=Sof(H44D)=Sof(C48A)=Sof(H48D)=Sof(H48E)=Sof(H48F)=Sof(C47A)=
 Sof(H47D)=Sof(H47E)=Sof(H47F)=Sof(C45A)=Sof(H45C)=Sof(H45D)=1-FVAR(2)
 Sof(H44A)=Sof(H44B)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C48)=Sof(H48A)=Sof(H48B)=
 Sof(H48C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=FVAR(2)
 Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=
 Sof(H18A)=Sof(C19A)=Sof(H19A)=1-FVAR(3)
 Sof(C15)=Sof(H15)=Sof(C19)=Sof(H19)=Sof(C16)=Sof(H16)=Sof(C18)=Sof(H18)=
 Sof(C17)=Sof(H17)=FVAR(3)
 Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C35A)=Sof(H35D)=Sof(H35E)=
 Sof(H35F)=Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(4)
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(4)
        5.a Ternary CH refined with riding coordinates:
 N3(H3), N6(H6), C13(H13), C37(H37)
        5.b Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B), C44(H44C,H44D), C20(H20A,H20B), C20(H20C,H20D), C45(H45A,
 H45B), C21(H21A,H21B), C21A(H21C,H21D), C45A(H45C,H45D)
        5.c Aromatic/amide H refined with riding coordinates:
 C39(H39), C43(H43), C15(H15), C19(H19), C42(H42), C40(H40), C16(H16),
 C41(H41), C18(H18), C17(H17), C15A(H15A), C16A(H16A), C17A(H17A), C18A(H18A),
 C19A(H19A)
        5.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C26(H26A,H26B,H26C), C10(H10A,H10B,H10C), C29(H29A,H29B,
 H29C), C11(H11A,H11B,H11C), C28(H28A,H28B,H28C), C7(H7A,H7B,H7C), C25(H25A,
 H25B,H25C), C32(H32A,H32B,H32C), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C), C5(H5A,H5B,
 H5C), C33(H33A,H33B,H33C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C31(H31A,H31B,
 H31C), C9(H9A,H9B,H9C), C30(H30A,H30B,H30C), C36(H36A,H36B,H36C), C6(H6A,H6B,
 H6C), C27(H27A,H27B,H27C), C4(H4A,H4B,H4C), C35(H35A,H35B,H35C), C48(H48A,H48B,
 H48C), C47(H47A,H47B,H47C), C24(H24A,H24B,H24C), C34(H34A,H34B,H34C), C23(H23A,
 H23B,H23C), C23A(H23D,H23E,H23F), C24A(H24D,H24E,H24F), C48A(H48D,H48E,H48F),
 C47A(H47D,H47E,H47F), C34A(H34D,H34E,H34F), C35A(H35D,H35E,H35F), C36A(H36D,
 H36E,H36F)
;

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


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.24659(2) 0.14540(2) 0.62435(2) 0.02939(9) Uani 1 1 d . . . . .
Fe2 Fe 0.74910(2) 0.36713(2) 0.62862(2) 0.03293(10) Uani 1 1 d . . . . .
Si4 Si 0.36188(3) 0.09316(3) 0.51766(3) 0.03957(14) Uani 1 1 d . . . . .
Si5 Si 0.63593(3) 0.41280(4) 0.73915(3) 0.04104(14) Uani 1 1 d . . . . .
Si1 Si 0.12807(3) 0.12063(3) 0.73384(3) 0.03936(14) Uani 1 1 d . . . . .
Si6 Si 0.63890(3) 0.48570(3) 0.59747(3) 0.04291(15) Uani 1 1 d . . . . .
Si2 Si 0.09326(3) 0.08785(4) 0.57957(3) 0.04293(15) Uani 1 1 d . U . . .
Si7 Si 0.86780(3) 0.39445(4) 0.51994(3) 0.04274(15) Uani 1 1 d . . . . .
Si3 Si 0.34265(4) 0.01633(4) 0.65421(3) 0.04585(16) Uani 1 1 d . . . . .
Si8 Si 0.90084(3) 0.42883(4) 0.67368(4) 0.05039(17) Uani 1 1 d . . . . .
N4 N 0.66645(9) 0.42001(10) 0.65613(9) 0.0365(4) Uani 1 1 d . . . . .
N2 N 0.32581(9) 0.08729(9) 0.59825(9) 0.0356(4) Uani 1 1 d . . . . .
N1 N 0.15028(9) 0.12022(10) 0.64760(9) 0.0356(4) Uani 1 1 d . . . . .
N5 N 0.84396(9) 0.39626(10) 0.60588(9) 0.0397(4) Uani 1 1 d . . . . .
N3 N 0.26887(10) 0.25446(10) 0.64798(11) 0.0428(4) Uani 1 1 d . . . . .
H3 H 0.259828 0.259439 0.699198 0.051 Uiso 1 1 calc R U . . .
N6 N 0.72292(10) 0.25878(10) 0.60389(12) 0.0491(5) Uani 1 1 d . . . . .
H6 H 0.729102 0.254281 0.552006 0.059 Uiso 1 1 calc R U . . .
C38 C 0.59799(13) 0.25622(13) 0.54417(15) 0.0524(6) Uani 1 1 d . . . . .
C22 C 0.22412(14) 0.31376(13) 0.61082(16) 0.0532(6) Uani 1 1 d . . . . .
C13 C 0.34714(12) 0.27471(12) 0.64478(13) 0.0444(5) Uani 1 1 d . . . . .
H13 H 0.368025 0.245984 0.607011 0.053 Uiso 1 1 calc R U . . .
C14 C 0.38846(13) 0.25927(14) 0.71471(13) 0.0508(5) Uani 1 1 d . U . . .
C3 C 0.13630(16) 0.03181(16) 0.77778(14) 0.0589(7) Uani 1 1 d . . . . .
H3A H 0.10435 -0.00182 0.751703 0.088 Uiso 1 1 calc R U . . .
H3B H 0.122806 0.035639 0.826728 0.088 Uiso 1 1 calc R U . . .
H3C H 0.186028 0.015248 0.777837 0.088 Uiso 1 1 calc R U . . .
C37 C 0.64429(13) 0.24188(13) 0.61106(15) 0.0509(6) Uani 1 1 d . . . . .
H37 H 0.626952 0.272193 0.649574 0.061 Uiso 1 1 calc R U . . .
C26 C 0.53869(15) 0.38942(17) 0.73950(16) 0.0592(7) Uani 1 1 d . . . . .
H26A H 0.509653 0.425855 0.714183 0.089 Uiso 1 1 calc R U . . .
H26B H 0.525351 0.386366 0.788557 0.089 Uiso 1 1 calc R U . . .
H26C H 0.530094 0.343789 0.715954 0.089 Uiso 1 1 calc R U . . .
C39 C 0.53649(14) 0.29687(15) 0.54738(17) 0.0598(7) Uani 1 1 d . . . . .
H39 H 0.526637 0.318612 0.590872 0.072 Uiso 1 1 calc R U . . .
C10 C 0.34400(17) 0.01201(15) 0.46184(14) 0.0591(7) Uani 1 1 d . . . . .
H10A H 0.363214 -0.029531 0.487703 0.089 Uiso 1 1 calc R U . . .
H10B H 0.367359 0.016849 0.417384 0.089 Uiso 1 1 calc R U . . .
H10C H 0.29211 0.006403 0.45135 0.089 Uiso 1 1 calc R U . . .
C29 C 0.64808(14) 0.45855(15) 0.50358(13) 0.0515(6) Uani 1 1 d . . . . .
H29A H 0.698764 0.449519 0.496666 0.077 Uiso 1 1 calc R U . . .
H29B H 0.630181 0.49639 0.471616 0.077 Uiso 1 1 calc R U . . .
H29C H 0.620119 0.415503 0.493225 0.077 Uiso 1 1 calc R U . . .
C11 C 0.46158(14) 0.10609(17) 0.52562(17) 0.0635(7) Uani 1 1 d . . . . .
H11A H 0.473822 0.145328 0.558085 0.095 Uiso 1 1 calc R U . . .
H11B H 0.478111 0.116833 0.478836 0.095 Uiso 1 1 calc R U . . .
H11C H 0.484977 0.062865 0.544115 0.095 Uiso 1 1 calc R U . . .
C28 C 0.54191(16) 0.51018(17) 0.60231(18) 0.0659(8) Uani 1 1 d . . . . .
H28A H 0.511943 0.467984 0.59467 0.099 Uiso 1 1 calc R U . . .
H28B H 0.528256 0.545254 0.56565 0.099 Uiso 1 1 calc R U . . .
H28C H 0.534915 0.530063 0.649143 0.099 Uiso 1 1 calc R U . . .
C7 C 0.34302(16) 0.04281(16) 0.74963(13) 0.0553(6) Uani 1 1 d . . . . .
H7A H 0.381324 0.077353 0.760631 0.083 Uiso 1 1 calc R U . . .
H7B H 0.351374 0.001082 0.779767 0.083 Uiso 1 1 calc R U . . .
H7C H 0.296574 0.06385 0.75843 0.083 Uiso 1 1 calc R U . . .
C25 C 0.64782(17) 0.49697(17) 0.79134(16) 0.0651(8) Uani 1 1 d . . . . .
H25A H 0.698951 0.5091 0.797148 0.098 Uiso 1 1 calc R U . . .
H25B H 0.629373 0.49059 0.838094 0.098 Uiso 1 1 calc R U . . .
H25C H 0.621341 0.535115 0.766003 0.098 Uiso 1 1 calc R U . . .
C32 C 0.96278(15) 0.36541(18) 0.51234(17) 0.0636(8) Uani 1 1 d . . . . .
H32A H 0.995387 0.396686 0.540715 0.095 Uiso 1 1 calc R U . . .
H32B H 0.973965 0.367472 0.462562 0.095 Uiso 1 1 calc R U . . .
H32C H 0.968704 0.316872 0.529753 0.095 Uiso 1 1 calc R U . . .
C2 C 0.03268(15) 0.15055(18) 0.74223(16) 0.0622(7) Uani 1 1 d . . . . .
H2A H 0.027451 0.199731 0.726578 0.093 Uiso 1 1 calc R U . . .
H2B H 0.021273 0.146848 0.791847 0.093 Uiso 1 1 calc R U . . .
H2C H -0.000226 0.120627 0.712629 0.093 Uiso 1 1 calc R U . . .
C1 C 0.18632(15) 0.18238(16) 0.79020(13) 0.0537(6) Uani 1 1 d . . . . .
H1A H 0.236937 0.170739 0.785802 0.081 Uiso 1 1 calc R U . . .
H1B H 0.175335 0.177653 0.839852 0.081 Uiso 1 1 calc R U . . .
H1C H 0.177157 0.231052 0.774421 0.081 Uiso 1 1 calc R U . . .
C44 C 0.64312(16) 0.16451(15) 0.63586(18) 0.0625(7) Uani 1 1 d . . . . .
H44A H 0.601818 0.155547 0.664523 0.075 Uiso 0.862(6) 1 calc R U P A 1
H44B H 0.640541 0.131763 0.594938 0.075 Uiso 0.862(6) 1 calc R U P A 1
H44C H 0.605814 0.137061 0.607872 0.075 Uiso 0.138(6) 1 calc R U P A 2
H44D H 0.634546 0.161248 0.686789 0.075 Uiso 0.138(6) 1 calc R U P A 2
C5 C 0.04734(17) 0.00422(18) 0.60400(17) 0.0687(7) Uani 1 1 d . U . . .
H5A H 0.083395 -0.032503 0.615203 0.103 Uiso 1 1 calc R U . . .
H5B H 0.014562 -0.011247 0.564093 0.103 Uiso 1 1 calc R U . . .
H5C H 0.020061 0.012704 0.645485 0.103 Uiso 1 1 calc R U . . .
C20 C 0.34695(15) 0.35273(14) 0.62239(18) 0.0599(7) Uani 1 1 d . . . . .
H20A H 0.360435 0.357398 0.572962 0.072 Uiso 0.708(7) 1 calc R U P B 1
H20B H 0.381448 0.380119 0.653849 0.072 Uiso 0.708(7) 1 calc R U P B 1
H20C H 0.344021 0.384164 0.663906 0.072 Uiso 0.292(7) 1 calc R U P B 2
H20D H 0.390681 0.36453 0.59829 0.072 Uiso 0.292(7) 1 calc R U P B 2
C33 C 0.85984(18) 0.48342(18) 0.47584(17) 0.0715(9) Uani 1 1 d . . . . .
H33A H 0.811641 0.502519 0.480504 0.107 Uiso 1 1 calc R U . . .
H33B H 0.868006 0.478533 0.425474 0.107 Uiso 1 1 calc R U . . .
H33C H 0.895719 0.515543 0.498554 0.107 Uiso 1 1 calc R U . . .
C8 C 0.2727(2) -0.05515(16) 0.63839(16) 0.0728(9) Uani 1 1 d . . . . .
H8A H 0.225214 -0.036077 0.646622 0.109 Uiso 1 1 calc R U . . .
H8B H 0.283868 -0.094522 0.67098 0.109 Uiso 1 1 calc R U . . .
H8C H 0.272627 -0.071912 0.58935 0.109 Uiso 1 1 calc R U . . .
C43 C 0.61218(17) 0.22629(18) 0.47910(17) 0.0696(8) Uani 1 1 d . . . . .
H43 H 0.654403 0.198974 0.475389 0.084 Uiso 1 1 calc R U . . .
C15 C 0.3685(6) 0.3025(6) 0.7751(5) 0.0655(12) Uani 0.566(13) 1 d . U P C 1
H15 H 0.329408 0.334712 0.769711 0.079 Uiso 0.566(13) 1 calc R U P C 1
C19 C 0.4398(5) 0.2123(4) 0.7260(4) 0.0597(12) Uani 0.566(13) 1 d . U P C 1
H19 H 0.449592 0.181318 0.688441 0.072 Uiso 0.566(13) 1 calc R U P C 1
C46 C 0.76748(16) 0.19788(15) 0.6384(2) 0.0683(8) Uani 1 1 d . . . . .
C12 C 0.32538(16) 0.16994(15) 0.46413(13) 0.0548(6) Uani 1 1 d . . . . .
H12A H 0.273042 0.165714 0.456651 0.082 Uiso 1 1 calc R U . . .
H12B H 0.346357 0.170413 0.418159 0.082 Uiso 1 1 calc R U . . .
H12C H 0.337608 0.213914 0.489554 0.082 Uiso 1 1 calc R U . . .
C31 C 0.81080(16) 0.33167(18) 0.46376(15) 0.0628(7) Uani 1 1 d . . . . .
H31A H 0.818488 0.283494 0.481646 0.094 Uiso 1 1 calc R U . . .
H31B H 0.823989 0.334276 0.414627 0.094 Uiso 1 1 calc R U . . .
H31C H 0.760096 0.344382 0.465593 0.094 Uiso 1 1 calc R U . . .
C9 C 0.4320(2) -0.0253(2) 0.64449(19) 0.0889(13) Uani 1 1 d . . . . .
H9A H 0.435755 -0.038853 0.59487 0.133 Uiso 1 1 calc R U . . .
H9B H 0.436988 -0.067435 0.6746 0.133 Uiso 1 1 calc R U . . .
H9C H 0.470157 0.008371 0.658888 0.133 Uiso 1 1 calc R U . . .
C30 C 0.6941(2) 0.56790(16) 0.61281(19) 0.0784(10) Uani 1 1 d . . . . .
H30A H 0.687087 0.586712 0.660082 0.118 Uiso 1 1 calc R U . . .
H30B H 0.679012 0.603223 0.576859 0.118 Uiso 1 1 calc R U . . .
H30C H 0.744959 0.556655 0.609514 0.118 Uiso 1 1 calc R U . . .
C36 C 0.9502(3) 0.5094(3) 0.6478(3) 0.0777(13) Uani 0.890(7) 1 d . . P D 1
H36A H 0.980118 0.497738 0.608973 0.117 Uiso 0.890(7) 1 calc R U P D 1
H36B H 0.980824 0.526421 0.688633 0.117 Uiso 0.890(7) 1 calc R U P D 1
H36C H 0.915696 0.546169 0.632229 0.117 Uiso 0.890(7) 1 calc R U P D 1
C42 C 0.5645(2) 0.2365(2) 0.41973(17) 0.0872(12) Uani 1 1 d . . . . .
H42 H 0.574441 0.21598 0.375652 0.105 Uiso 1 1 calc R U . . .
C40 C 0.48918(17) 0.3062(2) 0.48791(19) 0.0772(10) Uani 1 1 d . . . . .
H40 H 0.446932 0.333608 0.491117 0.093 Uiso 1 1 calc R U . . .
C6 C 0.14316(16) 0.0669(2) 0.50029(14) 0.0727(8) Uani 1 1 d . U . . .
H6A H 0.164264 0.110199 0.482616 0.109 Uiso 1 1 calc R U . . .
H6B H 0.110005 0.046516 0.463117 0.109 Uiso 1 1 calc R U . . .
H6C H 0.181409 0.032865 0.513506 0.109 Uiso 1 1 calc R U . . .
C27 C 0.68392(19) 0.34124(19) 0.79241(16) 0.0708(9) Uani 1 1 d . . . . .
H27A H 0.676618 0.295985 0.767799 0.106 Uiso 1 1 calc R U . . .
H27B H 0.66483 0.338376 0.839212 0.106 Uiso 1 1 calc R U . . .
H27C H 0.735377 0.351974 0.798049 0.106 Uiso 1 1 calc R U . . .
C45 C 0.71239(19) 0.15663(19) 0.6795(3) 0.0668(11) Uani 0.862(6) 1 d . . P A 1
H45A H 0.726102 0.106275 0.684254 0.08 Uiso 0.862(6) 1 calc R U P A 1
H45B H 0.708967 0.176862 0.727386 0.08 Uiso 0.862(6) 1 calc R U P A 1
C16 C 0.4078(5) 0.2952(5) 0.8396(3) 0.0728(12) Uani 0.566(13) 1 d . U P C 1
H16 H 0.397125 0.323747 0.878758 0.087 Uiso 0.566(13) 1 calc R U P C 1
C4 C 0.02121(18) 0.1525(2) 0.54945(19) 0.0800(8) Uani 1 1 d . U . . .
H4A H -0.003984 0.168079 0.59032 0.12 Uiso 1 1 calc R U . . .
H4B H -0.01298 0.129773 0.514736 0.12 Uiso 1 1 calc R U . . .
H4C H 0.042954 0.193339 0.527567 0.12 Uiso 1 1 calc R U . . .
C41 C 0.5033(2) 0.2759(2) 0.4244(2) 0.0906(13) Uani 1 1 d . . . . .
H41 H 0.470753 0.282153 0.38383 0.109 Uiso 1 1 calc R U . . .
C35 C 0.8525(2) 0.4540(4) 0.7508(2) 0.0865(18) Uani 0.890(7) 1 d . . P D 1
H35A H 0.813936 0.487148 0.735956 0.13 Uiso 0.890(7) 1 calc R U P D 1
H35B H 0.885833 0.476457 0.786423 0.13 Uiso 0.890(7) 1 calc R U P D 1
H35C H 0.831748 0.411748 0.771203 0.13 Uiso 0.890(7) 1 calc R U P D 1
C48 C 0.7952(3) 0.1519(2) 0.5804(3) 0.0866(15) Uani 0.862(6) 1 d . . P A 1
H48A H 0.754436 0.132955 0.550563 0.13 Uiso 0.862(6) 1 calc R U P A 1
H48B H 0.82339 0.112798 0.602002 0.13 Uiso 0.862(6) 1 calc R U P A 1
H48C H 0.825505 0.180259 0.551244 0.13 Uiso 0.862(6) 1 calc R U P A 1
C18 C 0.4813(5) 0.2055(4) 0.7918(6) 0.0780(14) Uani 0.566(13) 1 d . U P C 1
H18 H 0.520703 0.173684 0.797118 0.094 Uiso 0.566(13) 1 calc R U P C 1
C21 C 0.2692(2) 0.3797(2) 0.6288(3) 0.0698(15) Uani 0.708(7) 1 d . . P B 1
H21A H 0.262448 0.39645 0.677506 0.084 Uiso 0.708(7) 1 calc R U P B 1
H21B H 0.256961 0.418341 0.594796 0.084 Uiso 0.708(7) 1 calc R U P B 1
C47 C 0.8283(2) 0.2258(2) 0.6871(3) 0.0927(17) Uani 0.862(6) 1 d . . P A 1
H47A H 0.861086 0.253072 0.659528 0.139 Uiso 0.862(6) 1 calc R U P A 1
H47B H 0.854361 0.186247 0.710395 0.139 Uiso 0.862(6) 1 calc R U P A 1
H47C H 0.809117 0.256294 0.723012 0.139 Uiso 0.862(6) 1 calc R U P A 1
C17 C 0.4626(7) 0.2464(5) 0.8471(4) 0.0787(14) Uani 0.566(13) 1 d . U P C 1
H17 H 0.488113 0.240889 0.892165 0.094 Uiso 0.566(13) 1 calc R U P C 1
C24 C 0.2076(4) 0.3000(3) 0.5351(3) 0.0753(15) Uani 0.708(7) 1 d . . P B 1
H24A H 0.252295 0.299181 0.511008 0.113 Uiso 0.708(7) 1 calc R U P B 1
H24B H 0.176152 0.337279 0.514627 0.113 Uiso 0.708(7) 1 calc R U P B 1
H24C H 0.183405 0.254237 0.529034 0.113 Uiso 0.708(7) 1 calc R U P B 1
C34 C 0.9717(2) 0.3617(2) 0.7035(2) 0.0843(15) Uani 0.890(7) 1 d . . P D 1
H34A H 0.953441 0.331256 0.740026 0.126 Uiso 0.890(7) 1 calc R U P D 1
H34B H 1.014997 0.386178 0.723079 0.126 Uiso 0.890(7) 1 calc R U P D 1
H34C H 0.983391 0.332851 0.662931 0.126 Uiso 0.890(7) 1 calc R U P D 1
C23 C 0.1530(3) 0.3193(3) 0.6492(3) 0.0726(15) Uani 0.708(7) 1 d . . P B 1
H23A H 0.127134 0.274288 0.64486 0.109 Uiso 0.708(7) 1 calc R U P B 1
H23B H 0.122884 0.356914 0.627367 0.109 Uiso 0.708(7) 1 calc R U P B 1
H23C H 0.164457 0.330084 0.699482 0.109 Uiso 0.708(7) 1 calc R U P B 1
C21A C 0.2850(5) 0.3587(5) 0.5755(6) 0.051(3) Uani 0.292(7) 1 d . . P B 2
H21C H 0.293876 0.339452 0.528273 0.061 Uiso 0.292(7) 1 calc R U P B 2
H21D H 0.27023 0.408738 0.569945 0.061 Uiso 0.292(7) 1 calc R U P B 2
C23A C 0.1896(7) 0.3571(6) 0.6601(7) 0.066(3) Uani 0.292(7) 1 d . . P B 2
H23D H 0.153584 0.32912 0.682809 0.099 Uiso 0.292(7) 1 calc R U P B 2
H23E H 0.166143 0.397029 0.634928 0.099 Uiso 0.292(7) 1 calc R U P B 2
H23F H 0.225479 0.374701 0.696334 0.099 Uiso 0.292(7) 1 calc R U P B 2
C24A C 0.1717(7) 0.2819(6) 0.5521(8) 0.067(3) Uani 0.292(7) 1 d . . P B 2
H24D H 0.196593 0.245621 0.526277 0.1 Uiso 0.292(7) 1 calc R U P B 2
H24E H 0.154714 0.319291 0.519072 0.1 Uiso 0.292(7) 1 calc R U P B 2
H24F H 0.130691 0.260768 0.573567 0.1 Uiso 0.292(7) 1 calc R U P B 2
C48A C 0.8400(14) 0.1940(14) 0.5946(16) 0.082(8) Uani 0.138(6) 1 d . U P A 2
H48D H 0.826422 0.185547 0.544256 0.123 Uiso 0.138(6) 1 calc R U P A 2
H48E H 0.870757 0.155323 0.613431 0.123 Uiso 0.138(6) 1 calc R U P A 2
H48F H 0.866284 0.238684 0.600029 0.123 Uiso 0.138(6) 1 calc R U P A 2
C47A C 0.7825(16) 0.2150(13) 0.7090(16) 0.076(7) Uani 0.138(6) 1 d . U P A 2
H47D H 0.810915 0.258514 0.712563 0.114 Uiso 0.138(6) 1 calc R U P A 2
H47E H 0.809867 0.176531 0.732927 0.114 Uiso 0.138(6) 1 calc R U P A 2
H47F H 0.737504 0.221956 0.731559 0.114 Uiso 0.138(6) 1 calc R U P A 2
C45A C 0.7245(15) 0.1369(14) 0.6211(16) 0.077(7) Uani 0.138(6) 1 d . U P A 2
H45C H 0.739207 0.096472 0.652072 0.092 Uiso 0.138(6) 1 calc R U P A 2
H45D H 0.727379 0.123 0.570922 0.092 Uiso 0.138(6) 1 calc R U P A 2
C15A C 0.3804(6) 0.2844(8) 0.7778(5) 0.0602(16) Uani 0.434(13) 1 d . U P C 2
H15A H 0.342514 0.317035 0.782743 0.072 Uiso 0.434(13) 1 calc R U P C 2
C16A C 0.4241(5) 0.2663(7) 0.8391(5) 0.0638(16) Uani 0.434(13) 1 d . U P C 2
H16A H 0.414434 0.284722 0.884094 0.077 Uiso 0.434(13) 1 calc R U P C 2
C17A C 0.4808(5) 0.2217(7) 0.8325(6) 0.0658(16) Uani 0.434(13) 1 d . U P C 2
H17A H 0.511951 0.210565 0.872985 0.079 Uiso 0.434(13) 1 calc R U P C 2
C18A C 0.4931(5) 0.1925(6) 0.7670(6) 0.0640(14) Uani 0.434(13) 1 d . U P C 2
H18A H 0.531514 0.16011 0.763442 0.077 Uiso 0.434(13) 1 calc R U P C 2
C19A C 0.4497(5) 0.2103(6) 0.7067(5) 0.0533(11) Uani 0.434(13) 1 d . U P C 2
H19A H 0.458885 0.19175 0.661629 0.064 Uiso 0.434(13) 1 calc R U P C 2
C34A C 0.926(2) 0.3699(18) 0.7512(19) 0.084(11) Uani 0.110(7) 1 d . U P D 2
H34D H 0.912464 0.392175 0.794883 0.126 Uiso 0.110(7) 1 calc R U P D 2
H34E H 0.978549 0.362287 0.754698 0.126 Uiso 0.110(7) 1 calc R U P D 2
H34F H 0.901836 0.324425 0.744618 0.126 Uiso 0.110(7) 1 calc R U P D 2
C35A C 0.8441(19) 0.505(2) 0.729(2) 0.082(10) Uani 0.110(7) 1 d . U P D 2
H35D H 0.83481 0.546662 0.698854 0.122 Uiso 0.110(7) 1 calc R U P D 2
H35E H 0.872806 0.518969 0.772342 0.122 Uiso 0.110(7) 1 calc R U P D 2
H35F H 0.798349 0.485066 0.741616 0.122 Uiso 0.110(7) 1 calc R U P D 2
C36A C 0.9806(18) 0.4782(19) 0.6559(16) 0.061(7) Uani 0.110(7) 1 d . U P D 2
H36D H 1.013198 0.447857 0.631325 0.092 Uiso 0.110(7) 1 calc R U P D 2
H36E H 1.004778 0.494451 0.700816 0.092 Uiso 0.110(7) 1 calc R U P D 2
H36F H 0.967 0.519084 0.626105 0.092 Uiso 0.110(7) 1 calc R U P D 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 1.9371(17) . ?
Fe1 N1 1.9424(17) . ?
Fe1 N3 2.1474(19) . ?
Fe2 N4 1.9431(18) . ?
Fe2 N5 1.9341(18) . ?
Fe2 N6 2.153(2) . ?
Si4 N2 1.7151(18) . ?
Si4 C10 1.880(3) . ?
Si4 C11 1.872(3) . ?
Si4 C12 1.871(3) . ?
Si5 N4 1.7153(18) . ?
Si5 C26 1.869(3) . ?
Si5 C25 1.879(3) . ?
Si5 C27 1.876(3) . ?
Si1 N1 1.7125(17) . ?
Si1 C3 1.877(3) . ?
Si1 C2 1.887(3) . ?
Si1 C1 1.874(3) . ?
Si6 N4 1.7197(18) . ?
Si6 C29 1.868(3) . ?
Si6 C28 1.878(3) . ?
Si6 C30 1.877(3) . ?
Si2 N1 1.7199(18) . ?
Si2 C5 1.875(3) . ?
Si2 C6 1.866(3) . ?
Si2 C4 1.875(3) . ?
Si7 N5 1.7171(19) . ?
Si7 C32 1.873(3) . ?
Si7 C33 1.881(3) . ?
Si7 C31 1.872(3) . ?
Si3 N2 1.7248(19) . ?
Si3 C7 1.872(3) . ?
Si3 C8 1.890(3) . ?
Si3 C9 1.867(3) . ?
Si8 N5 1.7168(19) . ?
Si8 C36 1.866(4) . ?
Si8 C35 1.835(4) . ?
Si8 C34 1.890(4) . ?
Si8 C34A 1.88(3) . ?
Si8 C35A 2.12(3) . ?
Si8 C36A 1.81(3) . ?
N3 H3 1 . ?
N3 C22 1.538(3) . ?
N3 C13 1.516(3) . ?
N6 H6 1 . ?
N6 C37 1.519(3) . ?
N6 C46 1.538(3) . ?
C38 C37 1.502(4) . ?
C38 C39 1.388(4) . ?
C38 C43 1.398(4) . ?
C22 C21 1.530(5) . ?
C22 C24 1.465(6) . ?
C22 C23 1.564(5) . ?
C22 C21A 1.605(8) . ?
C22 C23A 1.430(10) . ?
C22 C24A 1.546(12) . ?
C13 H13 1 . ?
C13 C14 1.509(3) . ?
C13 C20 1.537(3) . ?
C14 C15 1.475(8) . ?
C14 C19 1.314(8) . ?
C14 C15A 1.302(11) . ?
C14 C19A 1.489(10) . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C37 H37 1 . ?
C37 C44 1.539(4) . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C39 H39 0.95 . ?
C39 C40 1.388(4) . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C1 H1A 0.98 . ?
C1 H1B 0.98 . ?
C1 H1C 0.98 . ?
C44 H44A 0.99 . ?
C44 H44B 0.99 . ?
C44 H44C 0.99 . ?
C44 H44D 0.99 . ?
C44 C45 1.488(5) . ?
C44 C45A 1.65(3) . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C20 H20C 0.99 . ?
C20 H20D 0.99 . ?
C20 C21 1.553(5) . ?
C20 C21A 1.409(9) . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C43 H43 0.95 . ?
C43 C42 1.392(5) . ?
C15 H15 0.95 . ?
C15 C16 1.384(10) . ?
C19 H19 0.95 . ?
C19 C18 1.421(9) . ?
C46 C45 1.547(5) . ?
C46 C48 1.521(6) . ?
C46 C47 1.503(5) . ?
C46 C48A 1.64(3) . ?
C46 C47A 1.38(3) . ?
C46 C45A 1.43(3) . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C42 H42 0.95 . ?
C42 C41 1.374(6) . ?
C40 H40 0.95 . ?
C40 C41 1.374(6) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C45 H45A 0.99 . ?
C45 H45B 0.99 . ?
C16 H16 0.95 . ?
C16 C17 1.377(11) . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C41 H41 0.95 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C18 H18 0.95 . ?
C18 C17 1.368(10) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C17 H17 0.95 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C21A H21C 0.99 . ?
C21A H21D 0.99 . ?
C23A H23D 0.98 . ?
C23A H23E 0.98 . ?
C23A H23F 0.98 . ?
C24A H24D 0.98 . ?
C24A H24E 0.98 . ?
C24A H24F 0.98 . ?
C48A H48D 0.98 . ?
C48A H48E 0.98 . ?
C48A H48F 0.98 . ?
C47A H47D 0.98 . ?
C47A H47E 0.98 . ?
C47A H47F 0.98 . ?
C45A H45C 0.99 . ?
C45A H45D 0.99 . ?
C15A H15A 0.95 . ?
C15A C16A 1.409(12) . ?
C16A H16A 0.95 . ?
C16A C17A 1.365(12) . ?
C17A H17A 0.95 . ?
C17A C18A 1.392(12) . ?
C18A H18A 0.95 . ?
C18A C19A 1.389(11) . ?
C19A H19A 0.95 . ?
C34A H34D 0.98 . ?
C34A H34E 0.98 . ?
C34A H34F 0.98 . ?
C35A H35D 0.98 . ?
C35A H35E 0.98 . ?
C35A H35F 0.98 . ?
C36A H36D 0.98 . ?
C36A H36E 0.98 . ?
C36A H36F 0.98 . ?

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 N1 130.97(7) . . ?
N2 Fe1 N3 117.38(7) . . ?
N1 Fe1 N3 110.93(7) . . ?
N4 Fe2 N6 112.18(8) . . ?
N5 Fe2 N4 132.17(8) . . ?
N5 Fe2 N6 114.86(8) . . ?
N2 Si4 C10 112.38(11) . . ?
N2 Si4 C11 113.05(12) . . ?
N2 Si4 C12 112.30(11) . . ?
C11 Si4 C10 106.59(13) . . ?
C12 Si4 C10 106.84(14) . . ?
C12 Si4 C11 105.15(14) . . ?
N4 Si5 C26 114.31(11) . . ?
N4 Si5 C25 112.26(12) . . ?
N4 Si5 C27 111.76(12) . . ?
C26 Si5 C25 106.00(14) . . ?
C26 Si5 C27 104.58(15) . . ?
C27 Si5 C25 107.36(16) . . ?
N1 Si1 C3 113.56(11) . . ?
N1 Si1 C2 112.27(11) . . ?
N1 Si1 C1 111.87(10) . . ?
C3 Si1 C2 106.16(14) . . ?
C1 Si1 C3 106.44(13) . . ?
C1 Si1 C2 106.01(13) . . ?
N4 Si6 C29 111.67(11) . . ?
N4 Si6 C28 112.95(12) . . ?
N4 Si6 C30 111.48(13) . . ?
C29 Si6 C28 105.78(14) . . ?
C29 Si6 C30 106.65(14) . . ?
C30 Si6 C28 107.92(17) . . ?
N1 Si2 C5 112.68(12) . . ?
N1 Si2 C6 111.00(11) . . ?
N1 Si2 C4 112.57(13) . . ?
C6 Si2 C5 106.44(16) . . ?
C6 Si2 C4 106.56(17) . . ?
C4 Si2 C5 107.18(17) . . ?
N5 Si7 C32 113.13(12) . . ?
N5 Si7 C33 112.59(13) . . ?
N5 Si7 C31 111.90(12) . . ?
C32 Si7 C33 105.83(15) . . ?
C31 Si7 C32 105.73(14) . . ?
C31 Si7 C33 107.15(16) . . ?
N2 Si3 C7 111.71(11) . . ?
N2 Si3 C8 111.66(12) . . ?
N2 Si3 C9 113.09(13) . . ?
C7 Si3 C8 107.28(14) . . ?
C9 Si3 C7 105.63(15) . . ?
C9 Si3 C8 107.08(18) . . ?
N5 Si8 C36 112.83(17) . . ?
N5 Si8 C35 111.89(13) . . ?
N5 Si8 C34 111.16(14) . . ?
N5 Si8 C34A 118.5(9) . . ?
N5 Si8 C35A 108.1(10) . . ?
N5 Si8 C36A 121.2(10) . . ?
C36 Si8 C34 106.2(2) . . ?
C35 Si8 C36 106.2(2) . . ?
C35 Si8 C34 108.2(2) . . ?
C34A Si8 C35A 97.3(16) . . ?
C36A Si8 C34A 106.7(14) . . ?
C36A Si8 C35A 100.8(14) . . ?
Si5 N4 Fe2 121.94(10) . . ?
Si5 N4 Si6 122.96(11) . . ?
Si6 N4 Fe2 113.92(9) . . ?
Si4 N2 Fe1 123.22(10) . . ?
Si4 N2 Si3 121.99(10) . . ?
Si3 N2 Fe1 113.20(9) . . ?
Si1 N1 Fe1 120.59(9) . . ?
Si1 N1 Si2 122.22(10) . . ?
Si2 N1 Fe1 116.73(9) . . ?
Si7 N5 Fe2 120.76(10) . . ?
Si8 N5 Fe2 117.51(10) . . ?
Si8 N5 Si7 121.61(11) . . ?
Fe1 N3 H3 104.4 . . ?
C22 N3 Fe1 121.16(15) . . ?
C22 N3 H3 104.4 . . ?
C13 N3 Fe1 114.03(14) . . ?
C13 N3 H3 104.4 . . ?
C13 N3 C22 106.81(18) . . ?
Fe2 N6 H6 104.7 . . ?
C37 N6 Fe2 112.75(14) . . ?
C37 N6 H6 104.7 . . ?
C37 N6 C46 107.4(2) . . ?
C46 N6 Fe2 121.06(18) . . ?
C46 N6 H6 104.7 . . ?
C39 C38 C37 119.3(3) . . ?
C39 C38 C43 118.4(3) . . ?
C43 C38 C37 122.2(3) . . ?
N3 C22 C23 106.7(3) . . ?
N3 C22 C21A 101.6(3) . . ?
N3 C22 C24A 109.6(4) . . ?
C21 C22 N3 102.9(2) . . ?
C21 C22 C23 108.3(3) . . ?
C24 C22 N3 112.5(3) . . ?
C24 C22 C21 115.8(4) . . ?
C24 C22 C23 110.0(4) . . ?
C23A C22 N3 112.1(5) . . ?
C23A C22 C21A 109.5(6) . . ?
C23A C22 C24A 113.6(8) . . ?
C24A C22 C21A 109.7(7) . . ?
N3 C13 H13 108.6 . . ?
N3 C13 C20 105.78(19) . . ?
C14 C13 N3 110.30(19) . . ?
C14 C13 H13 108.6 . . ?
C14 C13 C20 114.7(2) . . ?
C20 C13 H13 108.6 . . ?
C15 C14 C13 115.3(4) . . ?
C19 C14 C13 126.4(4) . . ?
C19 C14 C15 118.3(4) . . ?
C15A C14 C13 130.2(5) . . ?
C15A C14 C19A 117.5(5) . . ?
C19A C14 C13 112.2(4) . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N6 C37 H37 108.2 . . ?
N6 C37 C44 105.3(2) . . ?
C38 C37 N6 112.7(2) . . ?
C38 C37 H37 108.2 . . ?
C38 C37 C44 114.1(2) . . ?
C44 C37 H37 108.2 . . ?
Si5 C26 H26A 109.5 . . ?
Si5 C26 H26B 109.5 . . ?
Si5 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 120.9(3) . . ?
C40 C39 H39 119.5 . . ?
Si4 C10 H10A 109.5 . . ?
Si4 C10 H10B 109.5 . . ?
Si4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si6 C29 H29A 109.5 . . ?
Si6 C29 H29B 109.5 . . ?
Si6 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
Si4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si6 C28 H28A 109.5 . . ?
Si6 C28 H28B 109.5 . . ?
Si6 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si5 C25 H25A 109.5 . . ?
Si5 C25 H25B 109.5 . . ?
Si5 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si7 C32 H32A 109.5 . . ?
Si7 C32 H32B 109.5 . . ?
Si7 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C37 C44 H44A 111.1 . . ?
C37 C44 H44B 111.1 . . ?
C37 C44 H44C 111.3 . . ?
C37 C44 H44D 111.3 . . ?
C37 C44 C45A 102.5(10) . . ?
H44A C44 H44B 109 . . ?
H44C C44 H44D 109.2 . . ?
C45 C44 C37 103.5(2) . . ?
C45 C44 H44A 111.1 . . ?
C45 C44 H44B 111.1 . . ?
C45A C44 H44C 111.3 . . ?
C45A C44 H44D 111.3 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C13 C20 H20A 110.5 . . ?
C13 C20 H20B 110.5 . . ?
C13 C20 H20C 111 . . ?
C13 C20 H20D 111 . . ?
C13 C20 C21 106.1(2) . . ?
H20A C20 H20B 108.7 . . ?
H20C C20 H20D 109 . . ?
C21 C20 H20A 110.5 . . ?
C21 C20 H20B 110.5 . . ?
C21A C20 C13 103.6(4) . . ?
C21A C20 H20C 111 . . ?
C21A C20 H20D 111 . . ?
Si7 C33 H33A 109.5 . . ?
Si7 C33 H33B 109.5 . . ?
Si7 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C38 C43 H43 119.9 . . ?
C42 C43 C38 120.1(3) . . ?
C42 C43 H43 119.9 . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.5(6) . . ?
C16 C15 H15 120.7 . . ?
C14 C19 H19 118.4 . . ?
C14 C19 C18 123.2(6) . . ?
C18 C19 H19 118.4 . . ?
N6 C46 C45 103.5(2) . . ?
N6 C46 C48A 105.1(10) . . ?
C48 C46 N6 109.0(3) . . ?
C48 C46 C45 110.3(3) . . ?
C47 C46 N6 110.8(3) . . ?
C47 C46 C45 111.7(4) . . ?
C47 C46 C48 111.2(4) . . ?
C47A C46 N6 107.4(9) . . ?
C47A C46 C48A 112.4(16) . . ?
C47A C46 C45A 118.7(17) . . ?
C45A C46 N6 103.4(10) . . ?
C45A C46 C48A 108.6(15) . . ?
Si4 C12 H12A 109.5 . . ?
Si4 C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si7 C31 H31A 109.5 . . ?
Si7 C31 H31B 109.5 . . ?
Si7 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si6 C30 H30A 109.5 . . ?
Si6 C30 H30B 109.5 . . ?
Si6 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si8 C36 H36A 109.5 . . ?
Si8 C36 H36B 109.5 . . ?
Si8 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C43 C42 H42 119.8 . . ?
C41 C42 C43 120.5(4) . . ?
C41 C42 H42 119.8 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.2(3) . . ?
C41 C40 H40 119.9 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si5 C27 H27A 109.5 . . ?
Si5 C27 H27B 109.5 . . ?
Si5 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C44 C45 C46 104.7(3) . . ?
C44 C45 H45A 110.8 . . ?
C44 C45 H45B 110.8 . . ?
C46 C45 H45A 110.8 . . ?
C46 C45 H45B 110.8 . . ?
H45A C45 H45B 108.9 . . ?
C15 C16 H16 120 . . ?
C17 C16 C15 119.9(6) . . ?
C17 C16 H16 120 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C42 C41 H41 120 . . ?
C40 C41 C42 119.9(3) . . ?
C40 C41 H41 120 . . ?
Si8 C35 H35A 109.5 . . ?
Si8 C35 H35B 109.5 . . ?
Si8 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C19 C18 H18 121.2 . . ?
C17 C18 C19 117.6(7) . . ?
C17 C18 H18 121.2 . . ?
C22 C21 C20 102.5(3) . . ?
C22 C21 H21A 111.3 . . ?
C22 C21 H21B 111.3 . . ?
C20 C21 H21A 111.3 . . ?
C20 C21 H21B 111.3 . . ?
H21A C21 H21B 109.2 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C16 C17 H17 118.9 . . ?
C18 C17 C16 122.1(7) . . ?
C18 C17 H17 118.9 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si8 C34 H34A 109.5 . . ?
Si8 C34 H34B 109.5 . . ?
Si8 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C21A H21C 110.6 . . ?
C22 C21A H21D 110.6 . . ?
C20 C21A C22 105.6(5) . . ?
C20 C21A H21C 110.6 . . ?
C20 C21A H21D 110.6 . . ?
H21C C21A H21D 108.8 . . ?
C22 C23A H23D 109.5 . . ?
C22 C23A H23E 109.5 . . ?
C22 C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C22 C24A H24D 109.5 . . ?
C22 C24A H24E 109.5 . . ?
C22 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C46 C48A H48D 109.5 . . ?
C46 C48A H48E 109.5 . . ?
C46 C48A H48F 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C46 C47A H47D 109.5 . . ?
C46 C47A H47E 109.5 . . ?
C46 C47A H47F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C44 C45A H45C 111.3 . . ?
C44 C45A H45D 111.3 . . ?
C46 C45A C44 102.3(16) . . ?
C46 C45A H45C 111.3 . . ?
C46 C45A H45D 111.3 . . ?
H45C C45A H45D 109.2 . . ?
C14 C15A H15A 117.8 . . ?
C14 C15A C16A 124.4(8) . . ?
C16A C15A H15A 117.8 . . ?
C15A C16A H16A 120.7 . . ?
C17A C16A C15A 118.7(8) . . ?
C17A C16A H16A 120.7 . . ?
C16A C17A H17A 119.7 . . ?
C16A C17A C18A 120.5(8) . . ?
C18A C17A H17A 119.7 . . ?
C17A C18A H18A 119.7 . . ?
C19A C18A C17A 120.5(8) . . ?
C19A C18A H18A 119.7 . . ?
C14 C19A H19A 120.9 . . ?
C18A C19A C14 118.3(6) . . ?
C18A C19A H19A 120.9 . . ?
Si8 C34A H34D 109.5 . . ?
Si8 C34A H34E 109.5 . . ?
Si8 C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
Si8 C35A H35D 109.5 . . ?
Si8 C35A H35E 109.5 . . ?
Si8 C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
Si8 C36A H36D 109.5 . . ?
Si8 C36A H36E 109.5 . . ?
Si8 C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 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 N3 C22 C21 -166.4(3) . . . . ?
Fe1 N3 C22 C24 -41.0(4) . . . . ?
Fe1 N3 C22 C23 79.7(3) . . . . ?
Fe1 N3 C22 C21A -122.6(5) . . . . ?
Fe1 N3 C22 C23A 120.5(6) . . . . ?
Fe1 N3 C22 C24A -6.7(7) . . . . ?
Fe1 N3 C13 C14 -85.5(2) . . . . ?
Fe1 N3 C13 C20 149.89(17) . . . . ?
Fe2 N6 C37 C38 87.9(2) . . . . ?
Fe2 N6 C37 C44 -147.18(19) . . . . ?
Fe2 N6 C46 C45 118.8(3) . . . . ?
Fe2 N6 C46 C48 -123.8(3) . . . . ?
Fe2 N6 C46 C47 -1.1(4) . . . . ?
Fe2 N6 C46 C48A -78.5(10) . . . . ?
Fe2 N6 C46 C47A 41.4(14) . . . . ?
Fe2 N6 C46 C45A 167.7(13) . . . . ?
N3 C22 C21 C20 39.7(4) . . . . ?
N3 C22 C21A C20 -32.9(7) . . . . ?
N3 C13 C14 C15 -66.4(6) . . . . ?
N3 C13 C14 C19 114.2(6) . . . . ?
N3 C13 C14 C15A -61.2(10) . . . . ?
N3 C13 C14 C19A 122.4(5) . . . . ?
N3 C13 C20 C21 11.8(4) . . . . ?
N3 C13 C20 C21A -34.9(5) . . . . ?
N6 C37 C44 C45 31.9(3) . . . . ?
N6 C37 C44 C45A -14.0(11) . . . . ?
N6 C46 C45 C44 33.0(4) . . . . ?
N6 C46 C45A C44 -43.3(16) . . . . ?
C38 C37 C44 C45 156.0(3) . . . . ?
C38 C37 C44 C45A 110.1(11) . . . . ?
C38 C39 C40 C41 -0.9(5) . . . . ?
C38 C43 C42 C41 0.0(5) . . . . ?
C22 N3 C13 C14 137.9(2) . . . . ?
C22 N3 C13 C20 13.3(3) . . . . ?
C13 N3 C22 C21 -33.5(3) . . . . ?
C13 N3 C22 C24 91.8(4) . . . . ?
C13 N3 C22 C23 -147.4(3) . . . . ?
C13 N3 C22 C21A 10.2(5) . . . . ?
C13 N3 C22 C23A -106.7(6) . . . . ?
C13 N3 C22 C24A 126.2(7) . . . . ?
C13 C14 C15 C16 -175.0(7) . . . . ?
C13 C14 C19 C18 173.4(6) . . . . ?
C13 C14 C15A C16A -178.7(8) . . . . ?
C13 C14 C19A C18A 179.0(7) . . . . ?
C13 C20 C21 C22 -32.2(4) . . . . ?
C13 C20 C21A C22 41.5(7) . . . . ?
C14 C13 C20 C21 -110.0(3) . . . . ?
C14 C13 C20 C21A -156.7(5) . . . . ?
C14 C15 C16 C17 -2.4(14) . . . . ?
C14 C19 C18 C17 5.4(13) . . . . ?
C14 C15A C16A C17A 2.7(19) . . . . ?
C3 Si1 N1 Fe1 -95.12(15) . . . . ?
C3 Si1 N1 Si2 76.86(16) . . . . ?
C37 N6 C46 C45 -12.7(3) . . . . ?
C37 N6 C46 C48 104.7(3) . . . . ?
C37 N6 C46 C47 -132.6(3) . . . . ?
C37 N6 C46 C48A 150.0(10) . . . . ?
C37 N6 C46 C47A -90.1(14) . . . . ?
C37 N6 C46 C45A 36.2(13) . . . . ?
C37 C38 C39 C40 -174.4(3) . . . . ?
C37 C38 C43 C42 174.7(3) . . . . ?
C37 C44 C45 C46 -40.2(3) . . . . ?
C37 C44 C45A C46 36.6(16) . . . . ?
C26 Si5 N4 Fe2 -125.78(14) . . . . ?
C26 Si5 N4 Si6 67.40(17) . . . . ?
C39 C38 C37 N6 -129.1(2) . . . . ?
C39 C38 C37 C44 110.9(3) . . . . ?
C39 C38 C43 C42 -1.1(4) . . . . ?
C39 C40 C41 C42 -0.3(5) . . . . ?
C10 Si4 N2 Fe1 -112.20(15) . . . . ?
C10 Si4 N2 Si3 52.46(17) . . . . ?
C29 Si6 N4 Fe2 37.12(14) . . . . ?
C29 Si6 N4 Si5 -155.10(13) . . . . ?
C11 Si4 N2 Fe1 127.09(14) . . . . ?
C11 Si4 N2 Si3 -68.25(17) . . . . ?
C28 Si6 N4 Fe2 156.21(14) . . . . ?
C28 Si6 N4 Si5 -36.01(18) . . . . ?
C7 Si3 N2 Fe1 -45.76(14) . . . . ?
C7 Si3 N2 Si4 148.18(13) . . . . ?
C25 Si5 N4 Fe2 113.45(15) . . . . ?
C25 Si5 N4 Si6 -53.36(18) . . . . ?
C32 Si7 N5 Fe2 -141.76(14) . . . . ?
C32 Si7 N5 Si8 42.29(19) . . . . ?
C2 Si1 N1 Fe1 144.44(14) . . . . ?
C2 Si1 N1 Si2 -43.58(18) . . . . ?
C1 Si1 N1 Fe1 25.40(16) . . . . ?
C1 Si1 N1 Si2 -162.63(14) . . . . ?
C5 Si2 N1 Fe1 130.74(15) . . . . ?
C5 Si2 N1 Si1 -41.53(19) . . . . ?
C20 C13 C14 C15 52.9(6) . . . . ?
C20 C13 C14 C19 -126.5(6) . . . . ?
C20 C13 C14 C15A 58.1(10) . . . . ?
C20 C13 C14 C19A -118.3(5) . . . . ?
C33 Si7 N5 Fe2 98.30(16) . . . . ?
C33 Si7 N5 Si8 -77.64(18) . . . . ?
C8 Si3 N2 Fe1 74.38(15) . . . . ?
C8 Si3 N2 Si4 -91.69(16) . . . . ?
C43 C38 C37 N6 55.1(3) . . . . ?
C43 C38 C37 C44 -64.9(3) . . . . ?
C43 C38 C39 C40 1.6(4) . . . . ?
C43 C42 C41 C40 0.7(5) . . . . ?
C15 C14 C19 C18 -5.9(12) . . . . ?
C15 C16 C17 C18 1.9(13) . . . . ?
C19 C14 C15 C16 4.4(13) . . . . ?
C19 C18 C17 C16 -3.1(13) . . . . ?
C46 N6 C37 C38 -136.2(2) . . . . ?
C46 N6 C37 C44 -11.3(3) . . . . ?
C12 Si4 N2 Fe1 8.30(17) . . . . ?
C12 Si4 N2 Si3 172.96(13) . . . . ?
C31 Si7 N5 Fe2 -22.45(18) . . . . ?
C31 Si7 N5 Si8 161.60(15) . . . . ?
C9 Si3 N2 Fe1 -164.76(16) . . . . ?
C9 Si3 N2 Si4 29.2(2) . . . . ?
C30 Si6 N4 Fe2 -82.07(16) . . . . ?
C30 Si6 N4 Si5 85.70(18) . . . . ?
C36 Si8 N5 Fe2 -136.3(2) . . . . ?
C36 Si8 N5 Si7 39.8(2) . . . . ?
C6 Si2 N1 Fe1 11.46(19) . . . . ?
C6 Si2 N1 Si1 -160.81(17) . . . . ?
C27 Si5 N4 Fe2 -7.24(18) . . . . ?
C27 Si5 N4 Si6 -174.06(15) . . . . ?
C4 Si2 N1 Fe1 -107.90(17) . . . . ?
C4 Si2 N1 Si1 79.83(19) . . . . ?
C35 Si8 N5 Fe2 -16.6(3) . . . . ?
C35 Si8 N5 Si7 159.4(3) . . . . ?
C48 C46 C45 C44 -83.5(4) . . . . ?
C47 C46 C45 C44 152.3(3) . . . . ?
C24 C22 C21 C20 -83.5(4) . . . . ?
C34 Si8 N5 Fe2 104.5(2) . . . . ?
C34 Si8 N5 Si7 -79.4(2) . . . . ?
C23 C22 C21 C20 152.5(3) . . . . ?
C23A C22 C21A C20 85.9(9) . . . . ?
C24A C22 C21A C20 -148.8(7) . . . . ?
C48A C46 C45A C44 -154.6(14) . . . . ?
C47A C46 C45A C44 75.4(19) . . . . ?
C15A C14 C19A C18A 2.0(13) . . . . ?
C15A C16A C17A C18A -2.6(16) . . . . ?
C16A C17A C18A C19A 2.5(15) . . . . ?
C17A C18A C19A C14 -2.1(14) . . . . ?
C19A C14 C15A C16A -2.4(18) . . . . ?
C34A Si8 N5 Fe2 60.8(16) . . . . ?
C34A Si8 N5 Si7 -123.1(16) . . . . ?
C35A Si8 N5 Fe2 -48.4(13) . . . . ?
C35A Si8 N5 Si7 127.7(13) . . . . ?
C36A Si8 N5 Fe2 -163.8(14) . . . . ?
C36A Si8 N5 Si7 12.2(15) . . . . ?


#----------------------------------------------------------------------------#
#                       SHELX RES FILE                                       #
#----------------------------------------------------------------------------#

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.205 0.304 0.368 40.5 0.4 ?
2 0.295 0.804 0.132 40.5 0.6 ?
3 0.250 0.290 0.885 9.3 -0.1 ?
4 0.250 0.790 0.615 9.3 0.2 ?
5 0.705 0.196 0.868 40.5 0.0 ?
6 0.795 0.696 0.632 40.5 0.0 ?
7 0.750 0.210 0.385 9.3 0.0 ?
8 0.750 0.710 0.115 9.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

#----------------------------------------------------------------------------#
#                       SHELX HKL FILE                                       #
#----------------------------------------------------------------------------#


# END of CIF
