#------------------------------------------------------------------------------
#$Date: 2024-08-05 22:06:32 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293861 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/65/7716598.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7716598
loop_
_publ_author_name
'Kallmeier, Fabian'
'Matthews, Aidan J. R.'
'Nelmes, Gareth R.'
'Lawson, Nina R.'
'Hicks, Jamie'
_publ_section_title
;
 Mechanochemical synthesis of iron aluminyl complexes.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12450
_journal_page_last               12454
_journal_paper_doi               10.1039/d4dt01774a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C48 H75 Al Fe N2 O3 Si2, C6 H6'
_chemical_formula_sum            'C54 H81 Al Fe N2 O3 Si2'
_chemical_formula_weight         945.21
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-06-02
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-06-02 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                96.1280(10)
_cell_angle_beta                 97.6050(10)
_cell_angle_gamma                113.366(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9890(2)
_cell_length_b                   15.0157(2)
_cell_length_c                   16.5211(3)
_cell_measurement_reflns_used    12249
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      77.2640
_cell_measurement_theta_min      2.7350
_cell_volume                     2664.49(9)
_computing_cell_refinement       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00 -38.00   0.50    7.00    --  -46.57 108.00-131.00   90
  2  ω    -30.00   1.00   0.50    7.00    --  -46.57 108.00-131.00   62
  3  ω     25.00  53.00   0.50    7.00    --   46.57-108.00 132.00   56
  4  ω    -42.00  13.00   0.50    7.00    --  -46.57  57.00  60.00  110
  5  ω     -7.00  30.00   0.50    7.00    --  -46.57  19.00 -60.00   74
  6  ω    -22.00  27.00   0.50    7.00    --  -46.57  38.00-180.00   98
  7  ω     -2.00  24.00   0.50    7.00    --  -46.57  19.00 -30.00   52
  8  ω    -22.00  16.00   0.50    7.00    --  -46.57  38.00-150.00   76
  9  ω    -92.00 -42.00   0.50    7.00    --  -46.57 -38.00 -30.00  100
 10  ω     -6.00  23.00   0.50    7.00    --  -46.57  19.00 150.00   58
 11  ω     -7.00  26.00   0.50    7.00    --  -46.57  19.00 -90.00   66
 12  ω     33.00  93.00   0.50    7.00    --   46.57-125.00  60.00  120
 13  ω    127.00 154.00   0.50   28.00    --  107.75 108.00-131.00   54
 14  ω     37.00  73.00   0.50   28.00    --  107.75 -45.00   0.00   72
 15  ω     32.00  57.00   0.50   28.00    --  107.75 -30.00-150.00   50
 16  ω     40.00  74.00   0.50   28.00    --  107.75-125.00   0.00   68
 17  ω     72.00 104.00   0.50   28.00    --  107.75-125.00 -90.00   64
 18  ω     94.00 168.00   0.50   28.00    --  107.75  45.00 120.00  148
 19  ω     39.00  69.00   0.50   28.00    --  107.75 -45.00 150.00   60
 20  ω    136.00 162.00   0.50   28.00    --  107.75  45.00 150.00   52
 21  ω    152.00 178.00   0.50   28.00    --  107.75  30.00  30.00   52
 22  ω    102.00 145.00   0.50   28.00    --  107.75  30.00  30.00   86
 23  ω     57.00 105.00   0.50   28.00    --  107.75 -95.00 150.00   96
 24  ω     47.00 111.00   0.50   28.00    --  107.75-125.00  30.00  128
 25  ω     33.00  58.00   0.50   28.00    --  107.75 -30.00-180.00   50
 26  ω     40.00  72.00   0.50   28.00    --  107.75 -45.00 120.00   64
 27  ω     42.00  68.00   0.50   28.00    --  107.75 -45.00-120.00   52
 28  ω     85.00 112.00   0.50   28.00    --  107.75-125.00   0.00   54
 29  ω     40.00  73.00   0.50   28.00    --  107.75 -45.00  60.00   66
 30  ω     33.00  58.00   0.50   28.00    --  107.75 -30.00 -30.00   50
 31  ω     55.00 104.00   0.50   28.00    --  107.75 -95.00  30.00   98
 32  ω     94.00 178.00   0.50   28.00    --  107.75  45.00  90.00  168
 33  ω     32.00  57.00   0.50   28.00    --  107.75 -30.00 120.00   50
 34  ω     34.00  92.00   0.50   28.00    --  107.75 -61.00  60.00  116
 35  ω     97.00 131.00   0.50   28.00    --  107.75 125.00   0.00   68
 36  ω     36.00  92.00   0.50   28.00    --  107.75 -61.00-120.00  112
 37  ω     39.00  66.00   0.50   28.00    --  107.75 -45.00-180.00   54
 38  ω     32.00  57.00   0.50   28.00    --  107.75 -30.00 -60.00   50
 39  ω     32.00  57.00   0.50   28.00    --  107.75 -30.00 150.00   50
 40  ω     67.00  92.00   0.50   28.00    --  107.75 -95.00  60.00   50
 41  ω     97.00 124.00   0.50   28.00    --  107.75  45.00 150.00   54
 42  ω     70.00 107.00   0.50   28.00    --  107.75-101.00-124.89   74
 43  ω     71.00 108.00   0.50   28.00    --  107.75-108.00 132.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0570626000
_diffrn_orient_matrix_UB_12      0.0208869000
_diffrn_orient_matrix_UB_13      0.0929469000
_diffrn_orient_matrix_UB_21      0.0413402000
_diffrn_orient_matrix_UB_22      0.1113108000
_diffrn_orient_matrix_UB_23      0.0011395000
_diffrn_orient_matrix_UB_31      -0.1239890000
_diffrn_orient_matrix_UB_32      -0.0076872000
_diffrn_orient_matrix_UB_33      0.0221224000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29255
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.067
_diffrn_reflns_theta_min         2.741
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.177
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_description       plate
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         10909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0651P)²+2.1907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1455
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9167
_reflns_number_total             10909
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01774a2.cif
_cod_data_source_block           (TIPSNON)AlFp
_cod_depositor_comments
'Adding full bibliography for 7716596--7716604.cif.'
_cod_original_cell_volume        2664.49(8)
_cod_database_code               7716598
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C H O N Al Fe Si'
_chemical_oxdiff_usercomment     'from benzene-d6'
_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.
;
_shelx_estimated_absorpt_t_max   0.911
_shelx_estimated_absorpt_t_min   0.542
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C24(H24), C27(H27), C30(H30), C33(H33), C36(H36), C39(H39)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C11(H11), C44(H44), C45(H45), C46(H46), C47(H47),
 C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54)
2.c Fitted hexagon refined as free rotating group:
 C49(C50,C51,C52,C53,C54)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C),
 C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C40(H40A,
 H40B,H40C), C41(H41A,H41B,H41C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.321
_oxdiff_exptl_absorpt_empirical_full_min 0.502
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.43433(4) 0.52080(3) 0.19302(3) 0.03127(12) Uani 1 1 d . . . . .
Si1 Si 0.86423(6) 0.59066(5) 0.31398(4) 0.02671(15) Uani 1 1 d . . . . .
Si2 Si 0.66389(7) 0.82592(5) 0.40538(4) 0.02771(16) Uani 1 1 d . . . . .
Al1 Al 0.63648(7) 0.65566(5) 0.24805(5) 0.02422(16) Uani 1 1 d . . . . .
O1 O 0.66911(15) 0.71987(12) 0.15425(10) 0.0235(3) Uani 1 1 d . . . . .
O2 O 0.5906(2) 0.45649(18) 0.10555(16) 0.0521(6) Uani 1 1 d . . . . .
O3 O 0.4280(2) 0.42823(18) 0.33825(16) 0.0519(6) Uani 1 1 d . . . . .
N1 N 0.78947(19) 0.64113(15) 0.24489(13) 0.0247(4) Uani 1 1 d . . . . .
N2 N 0.63191(19) 0.77423(15) 0.29985(13) 0.0250(4) Uani 1 1 d . . . . .
C1 C 0.7821(2) 0.72924(17) 0.13209(15) 0.0247(5) Uani 1 1 d . . . . .
C2 C 0.8442(2) 0.68560(17) 0.18003(15) 0.0245(5) Uani 1 1 d . . . . .
C3 C 0.9545(3) 0.69339(18) 0.15526(16) 0.0291(5) Uani 1 1 d . . . . .
H3 H 1.001877 0.664183 0.183429 0.035 Uiso 1 1 calc R U . . .
C4 C 0.9980(3) 0.74251(19) 0.09059(17) 0.0298(5) Uani 1 1 d . . . . .
C5 C 0.9324(3) 0.78952(19) 0.04997(16) 0.0297(5) Uani 1 1 d . . . . .
H5 H 0.963651 0.825116 0.007744 0.036 Uiso 1 1 calc R U . . .
C6 C 0.8215(2) 0.78415(17) 0.07138(15) 0.0258(5) Uani 1 1 d . . . . .
C7 C 0.7398(2) 0.83218(18) 0.03365(15) 0.0259(5) Uani 1 1 d . . . . .
C8 C 0.6877(2) 0.86792(18) 0.10398(15) 0.0247(5) Uani 1 1 d . . . . .
C9 C 0.6718(2) 0.95518(18) 0.11696(16) 0.0275(5) Uani 1 1 d . . . . .
H9 H 0.689094 0.997830 0.077305 0.033 Uiso 1 1 calc R U . . .
C10 C 0.6305(2) 0.98070(18) 0.18762(16) 0.0270(5) Uani 1 1 d . . . . .
C11 C 0.6117(2) 0.92106(18) 0.24845(16) 0.0273(5) Uani 1 1 d . . . . .
H11 H 0.584535 0.939265 0.296471 0.033 Uiso 1 1 calc R U . . .
C12 C 0.6319(2) 0.83474(17) 0.24022(15) 0.0245(5) Uani 1 1 d . . . . .
C13 C 0.6578(2) 0.81025(17) 0.16450(15) 0.0238(5) Uani 1 1 d . . . . .
C14 C 1.1182(3) 0.7434(2) 0.06782(19) 0.0354(6) Uani 1 1 d . . . . .
C15 C 1.1029(3) 0.6371(2) 0.0453(2) 0.0404(7) Uani 1 1 d . . . . .
H15A H 1.090788 0.605037 0.094069 0.061 Uiso 1 1 calc R U . . .
H15B H 1.177348 0.637121 0.026943 0.061 Uiso 1 1 calc R U . . .
H15C H 1.030865 0.601216 0.000552 0.061 Uiso 1 1 calc R U . . .
C16 C 1.2260(3) 0.7980(3) 0.1408(2) 0.0493(8) Uani 1 1 d . . . . .
H16A H 1.234824 0.865774 0.155640 0.074 Uiso 1 1 calc R U . . .
H16B H 1.302495 0.799050 0.125142 0.074 Uiso 1 1 calc R U . . .
H16C H 1.209934 0.764333 0.188430 0.074 Uiso 1 1 calc R U . . .
C17 C 1.1493(4) 0.7934(3) -0.0078(3) 0.0589(11) Uani 1 1 d . . . . .
H17A H 1.080481 0.759390 -0.055081 0.088 Uiso 1 1 calc R U . . .
H17B H 1.224580 0.790080 -0.021935 0.088 Uiso 1 1 calc R U . . .
H17C H 1.162582 0.862469 0.005273 0.088 Uiso 1 1 calc R U . . .
C18 C 0.8133(3) 0.9176(2) -0.00814(17) 0.0318(6) Uani 1 1 d . . . . .
H18A H 0.758359 0.945650 -0.032691 0.048 Uiso 1 1 calc R U . . .
H18B H 0.847497 0.893300 -0.051696 0.048 Uiso 1 1 calc R U . . .
H18C H 0.880976 0.968585 0.033255 0.048 Uiso 1 1 calc R U . . .
C19 C 0.6321(3) 0.7529(2) -0.03084(17) 0.0337(6) Uani 1 1 d . . . . .
H19A H 0.586826 0.697454 -0.004377 0.050 Uiso 1 1 calc R U . . .
H19B H 0.664789 0.729685 -0.075929 0.050 Uiso 1 1 calc R U . . .
H19C H 0.575978 0.780977 -0.053298 0.050 Uiso 1 1 calc R U . . .
C20 C 0.6123(3) 1.0763(2) 0.19890(18) 0.0352(6) Uani 1 1 d . . . . .
C21 C 0.7383(3) 1.1638(2) 0.2094(2) 0.0474(8) Uani 1 1 d . . . . .
H21A H 0.792845 1.164296 0.259313 0.071 Uiso 1 1 calc R U . . .
H21B H 0.727269 1.225276 0.214717 0.071 Uiso 1 1 calc R U . . .
H21C H 0.775334 1.157716 0.160808 0.071 Uiso 1 1 calc R U . . .
C22 C 0.5250(4) 1.0772(3) 0.1227(2) 0.0545(9) Uani 1 1 d . . . . .
H22A H 0.561384 1.073798 0.073331 0.082 Uiso 1 1 calc R U . . .
H22B H 0.512788 1.138123 0.130480 0.082 Uiso 1 1 calc R U . . .
H22C H 0.445129 1.020376 0.115504 0.082 Uiso 1 1 calc R U . . .
C23 C 0.5584(3) 1.0898(2) 0.2759(2) 0.0457(8) Uani 1 1 d . . . . .
H23A H 0.479459 1.033126 0.272587 0.069 Uiso 1 1 calc R U . . .
H23B H 0.544752 1.150144 0.278616 0.069 Uiso 1 1 calc R U . . .
H23C H 0.616405 1.094760 0.325640 0.069 Uiso 1 1 calc R U . . .
C24 C 0.9441(3) 0.5179(2) 0.26280(18) 0.0346(6) Uani 1 1 d . . . . .
H24 H 1.024013 0.568202 0.253682 0.042 Uiso 1 1 calc R U . . .
C25 C 0.8751(3) 0.4560(2) 0.1771(2) 0.0443(7) Uani 1 1 d . . . . .
H25A H 0.796425 0.403943 0.182503 0.067 Uiso 1 1 calc R U . . .
H25B H 0.925859 0.426120 0.153855 0.067 Uiso 1 1 calc R U . . .
H25C H 0.858951 0.498276 0.140312 0.067 Uiso 1 1 calc R U . . .
C26 C 0.9797(3) 0.4535(2) 0.3190(2) 0.0445(7) Uani 1 1 d . . . . .
H26A H 1.026450 0.493961 0.373027 0.067 Uiso 1 1 calc R U . . .
H26B H 1.030832 0.426252 0.292930 0.067 Uiso 1 1 calc R U . . .
H26C H 0.904430 0.399550 0.326809 0.067 Uiso 1 1 calc R U . . .
C27 C 0.9877(3) 0.6964(2) 0.39476(17) 0.0333(6) Uani 1 1 d . . . . .
H27 H 0.942481 0.726447 0.426970 0.040 Uiso 1 1 calc R U . . .
C28 C 1.0697(3) 0.6704(3) 0.4585(2) 0.0480(8) Uani 1 1 d . . . . .
H28A H 1.017476 0.617939 0.485055 0.072 Uiso 1 1 calc R U . . .
H28B H 1.120793 0.728828 0.500676 0.072 Uiso 1 1 calc R U . . .
H28C H 1.123409 0.647814 0.430579 0.072 Uiso 1 1 calc R U . . .
C29 C 1.0729(3) 0.7783(2) 0.35392(19) 0.0377(6) Uani 1 1 d . . . . .
H29A H 1.124405 0.753922 0.325181 0.057 Uiso 1 1 calc R U . . .
H29B H 1.126115 0.835515 0.396669 0.057 Uiso 1 1 calc R U . . .
H29C H 1.022375 0.797540 0.313944 0.057 Uiso 1 1 calc R U . . .
C30 C 0.7357(3) 0.5079(2) 0.36404(18) 0.0337(6) Uani 1 1 d . . . . .
H30 H 0.672702 0.536163 0.361084 0.040 Uiso 1 1 calc R U . . .
C31 C 0.6667(3) 0.4013(2) 0.3167(2) 0.0448(7) Uani 1 1 d . . . . .
H31A H 0.638581 0.401891 0.258416 0.067 Uiso 1 1 calc R U . . .
H31B H 0.595108 0.366027 0.341313 0.067 Uiso 1 1 calc R U . . .
H31C H 0.722635 0.368204 0.320376 0.067 Uiso 1 1 calc R U . . .
C32 C 0.7725(3) 0.5066(3) 0.4559(2) 0.0452(7) Uani 1 1 d . . . . .
H32A H 0.831388 0.476415 0.462618 0.068 Uiso 1 1 calc R U . . .
H32B H 0.698615 0.468315 0.477210 0.068 Uiso 1 1 calc R U . . .
H32C H 0.811079 0.574237 0.486850 0.068 Uiso 1 1 calc R U . . .
C33 C 0.5415(3) 0.8646(3) 0.43844(19) 0.0426(7) Uani 1 1 d . . . . .
H33 H 0.556393 0.928083 0.418357 0.051 Uiso 1 1 calc R U . . .
C34 C 0.4079(3) 0.7956(3) 0.3998(3) 0.0641(11) Uani 1 1 d . . . . .
H34A H 0.399220 0.782132 0.339403 0.096 Uiso 1 1 calc R U . . .
H34B H 0.353201 0.826556 0.413913 0.096 Uiso 1 1 calc R U . . .
H34C H 0.385316 0.733604 0.421253 0.096 Uiso 1 1 calc R U . . .
C35 C 0.5595(4) 0.8890(3) 0.5336(2) 0.0626(10) Uani 1 1 d . . . . .
H35A H 0.538015 0.828078 0.556580 0.094 Uiso 1 1 calc R U . . .
H35B H 0.505720 0.920757 0.548070 0.094 Uiso 1 1 calc R U . . .
H35C H 0.646035 0.933616 0.556540 0.094 Uiso 1 1 calc R U . . .
C36 C 0.6804(3) 0.7257(2) 0.45990(17) 0.0347(6) Uani 1 1 d . . . . .
H36 H 0.718500 0.692790 0.423642 0.042 Uiso 1 1 calc R U . . .
C37 C 0.5548(3) 0.6449(2) 0.4659(2) 0.0491(8) Uani 1 1 d . . . . .
H37A H 0.519081 0.670336 0.507825 0.074 Uiso 1 1 calc R U . . .
H37B H 0.566646 0.587751 0.481699 0.074 Uiso 1 1 calc R U . . .
H37C H 0.498695 0.625275 0.412011 0.074 Uiso 1 1 calc R U . . .
C38 C 0.7669(4) 0.7611(3) 0.54512(19) 0.0482(8) Uani 1 1 d . . . . .
H38A H 0.849958 0.805849 0.539369 0.072 Uiso 1 1 calc R U . . .
H38B H 0.770812 0.704199 0.567324 0.072 Uiso 1 1 calc R U . . .
H38C H 0.735110 0.795762 0.583067 0.072 Uiso 1 1 calc R U . . .
C39 C 0.8173(3) 0.9387(2) 0.43311(17) 0.0366(6) Uani 1 1 d . . . . .
H39 H 0.850068 0.942215 0.492809 0.044 Uiso 1 1 calc R U . . .
C40 C 0.9096(3) 0.9228(3) 0.3856(2) 0.0502(8) Uani 1 1 d . . . . .
H40A H 0.916127 0.861735 0.395705 0.075 Uiso 1 1 calc R U . . .
H40B H 0.990784 0.978416 0.404158 0.075 Uiso 1 1 calc R U . . .
H40C H 0.881605 0.917875 0.326124 0.075 Uiso 1 1 calc R U . . .
C41 C 0.8187(3) 1.0401(2) 0.4265(2) 0.0519(8) Uani 1 1 d . . . . .
H41A H 0.801617 1.045203 0.367880 0.078 Uiso 1 1 calc R U . . .
H41B H 0.900144 1.091567 0.453115 0.078 Uiso 1 1 calc R U . . .
H41C H 0.755076 1.048318 0.454132 0.078 Uiso 1 1 calc R U . . .
C42 C 0.5306(3) 0.4823(2) 0.14325(19) 0.0380(6) Uani 1 1 d . . . . .
C43 C 0.4379(3) 0.4666(2) 0.2813(2) 0.0401(7) Uani 1 1 d . . . . .
C44 C 0.3691(3) 0.5804(3) 0.0981(2) 0.0484(8) Uani 1 1 d . . . . .
H44 H 0.415786 0.610020 0.058369 0.058 Uiso 1 1 calc R U . . .
C45 C 0.3689(3) 0.6289(2) 0.1752(2) 0.0429(7) Uani 1 1 d . . . . .
H45 H 0.414168 0.697231 0.196630 0.051 Uiso 1 1 calc R U . . .
C46 C 0.2901(3) 0.5590(3) 0.2151(2) 0.0520(9) Uani 1 1 d . . . . .
H46 H 0.273482 0.571029 0.268821 0.062 Uiso 1 1 calc R U . . .
C47 C 0.2393(3) 0.4667(3) 0.1608(3) 0.0615(11) Uani 1 1 d . . . . .
H47 H 0.181724 0.406291 0.171551 0.074 Uiso 1 1 calc R U . . .
C48 C 0.2883(3) 0.4800(3) 0.0894(3) 0.0597(11) Uani 1 1 d . . . . .
H48 H 0.270519 0.430366 0.042842 0.072 Uiso 1 1 calc R U . . .
C49 C 0.1960(2) 0.21255(13) 0.22941(16) 0.0546(9) Uani 1 1 d G . . . .
H49 H 0.234295 0.281977 0.232644 0.066 Uiso 1 1 calc R U . . .
C50 C 0.0676(2) 0.16332(18) 0.21343(16) 0.0591(9) Uani 1 1 d G . . . .
H50 H 0.018249 0.199112 0.205740 0.071 Uiso 1 1 calc R U . . .
C51 C 0.01156(15) 0.06174(18) 0.20870(16) 0.0594(10) Uani 1 1 d G . . . .
H51 H -0.076155 0.028097 0.197778 0.071 Uiso 1 1 calc R U . . .
C52 C 0.0838(2) 0.00938(13) 0.21995(16) 0.0591(10) Uani 1 1 d G . . . .
H52 H 0.045485 -0.060054 0.216718 0.071 Uiso 1 1 calc R U . . .
C53 C 0.2121(2) 0.05860(17) 0.23593(15) 0.0543(9) Uani 1 1 d G . . . .
H53 H 0.261531 0.022809 0.243621 0.065 Uiso 1 1 calc R U . . .
C54 C 0.26823(15) 0.16018(17) 0.24066(15) 0.0527(8) Uani 1 1 d G . . . .
H54 H 0.355938 0.193825 0.251584 0.063 Uiso 1 1 calc R U . . .
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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 '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 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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_
_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
C42 Fe1 Al1 78.18(9) . . ?
C42 Fe1 C43 99.42(15) . . ?
C42 Fe1 C44 99.18(15) . . ?
C42 Fe1 C45 132.07(14) . . ?
C42 Fe1 C46 162.23(14) . . ?
C42 Fe1 C47 127.35(17) . . ?
C42 Fe1 C48 97.32(15) . . ?
C43 Fe1 Al1 92.43(10) . . ?
C43 Fe1 C44 159.38(15) . . ?
C43 Fe1 C45 126.74(15) . . ?
C43 Fe1 C46 94.77(15) . . ?
C43 Fe1 C47 96.56(15) . . ?
C43 Fe1 C48 128.97(16) . . ?
C44 Fe1 Al1 100.03(10) . . ?
C44 Fe1 C47 64.83(14) . . ?
C44 Fe1 C48 39.06(15) . . ?
C45 Fe1 Al1 86.83(8) . . ?
C45 Fe1 C44 38.98(14) . . ?
C45 Fe1 C47 65.39(13) . . ?
C45 Fe1 C48 65.36(13) . . ?
C46 Fe1 Al1 111.99(12) . . ?
C46 Fe1 C44 65.38(14) . . ?
C46 Fe1 C45 39.04(14) . . ?
C46 Fe1 C47 39.45(16) . . ?
C46 Fe1 C48 65.26(15) . . ?
C47 Fe1 Al1 150.57(11) . . ?
C47 Fe1 C48 38.08(17) . . ?
C48 Fe1 Al1 138.25(13) . . ?
N1 Si1 C24 114.72(11) . . ?
N1 Si1 C27 108.27(11) . . ?
N1 Si1 C30 104.31(11) . . ?
C27 Si1 C24 107.67(13) . . ?
C30 Si1 C24 110.93(12) . . ?
C30 Si1 C27 110.93(13) . . ?
N2 Si2 C33 114.07(13) . . ?
N2 Si2 C36 103.20(12) . . ?
N2 Si2 C39 110.98(12) . . ?
C36 Si2 C33 112.89(14) . . ?
C36 Si2 C39 108.27(13) . . ?
C39 Si2 C33 107.34(15) . . ?
O1 Al1 Fe1 101.66(6) . . ?
O1 Al1 N1 85.85(8) . . ?
O1 Al1 N2 85.86(8) . . ?
N1 Al1 Fe1 122.29(7) . . ?
N2 Al1 Fe1 114.81(7) . . ?
N2 Al1 N1 122.82(10) . . ?
C1 O1 Al1 112.96(14) . . ?
C1 O1 C13 112.57(18) . . ?
C13 O1 Al1 111.84(14) . . ?
Si1 N1 Al1 128.39(11) . . ?
C2 N1 Si1 121.72(17) . . ?
C2 N1 Al1 109.71(16) . . ?
Si2 N2 Al1 130.05(12) . . ?
C12 N2 Si2 118.67(17) . . ?
C12 N2 Al1 109.27(16) . . ?
C2 C1 O1 113.8(2) . . ?
C6 C1 O1 117.7(2) . . ?
C6 C1 C2 128.4(2) . . ?
C1 C2 N1 117.6(2) . . ?
C1 C2 C3 112.7(2) . . ?
C3 C2 N1 129.7(2) . . ?
C2 C3 H3 118.6 . . ?
C2 C3 C4 122.8(2) . . ?
C4 C3 H3 118.6 . . ?
C3 C4 C5 119.9(2) . . ?
C3 C4 C14 117.7(2) . . ?
C5 C4 C14 122.4(2) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 115.8(2) . . ?
C1 C6 C7 117.7(2) . . ?
C5 C6 C7 126.5(2) . . ?
C6 C7 C19 108.1(2) . . ?
C8 C7 C6 107.43(19) . . ?
C8 C7 C18 111.1(2) . . ?
C8 C7 C19 109.1(2) . . ?
C18 C7 C6 111.4(2) . . ?
C18 C7 C19 109.6(2) . . ?
C9 C8 C7 127.7(2) . . ?
C13 C8 C7 117.2(2) . . ?
C13 C8 C9 115.0(2) . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 120.9(2) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C20 119.3(2) . . ?
C11 C10 C9 119.8(2) . . ?
C11 C10 C20 120.9(2) . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.5(2) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 N2 128.1(2) . . ?
C13 C12 N2 118.0(2) . . ?
C13 C12 C11 113.9(2) . . ?
C8 C13 O1 117.9(2) . . ?
C12 C13 O1 113.7(2) . . ?
C12 C13 C8 127.8(2) . . ?
C4 C14 C17 111.8(2) . . ?
C15 C14 C4 109.1(2) . . ?
C15 C14 C17 107.4(3) . . ?
C16 C14 C4 110.3(2) . . ?
C16 C14 C15 109.6(2) . . ?
C16 C14 C17 108.6(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C7 C18 H18A 109.5 . . ?
C7 C18 H18B 109.5 . . ?
C7 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C19 H19A 109.5 . . ?
C7 C19 H19B 109.5 . . ?
C7 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C10 108.8(2) . . ?
C21 C20 C22 109.7(3) . . ?
C22 C20 C10 109.7(2) . . ?
C23 C20 C10 112.8(2) . . ?
C23 C20 C21 107.3(3) . . ?
C23 C20 C22 108.4(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24 105.8 . . ?
C25 C24 Si1 115.2(2) . . ?
C25 C24 H24 105.8 . . ?
C25 C24 C26 109.8(2) . . ?
C26 C24 Si1 113.5(2) . . ?
C26 C24 H24 105.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si1 C27 H27 106.3 . . ?
C28 C27 Si1 117.4(2) . . ?
C28 C27 H27 106.3 . . ?
C28 C27 C29 108.0(2) . . ?
C29 C27 Si1 111.72(19) . . ?
C29 C27 H27 106.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30 105.6 . . ?
C31 C30 Si1 114.1(2) . . ?
C31 C30 H30 105.6 . . ?
C32 C30 Si1 115.8(2) . . ?
C32 C30 H30 105.6 . . ?
C32 C30 C31 109.3(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C33 H33 105.6 . . ?
C34 C33 Si2 115.8(2) . . ?
C34 C33 H33 105.6 . . ?
C34 C33 C35 111.4(3) . . ?
C35 C33 Si2 111.9(2) . . ?
C35 C33 H33 105.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si2 C36 H36 105.9 . . ?
C37 C36 Si2 112.6(2) . . ?
C37 C36 H36 105.9 . . ?
C38 C36 Si2 115.8(2) . . ?
C38 C36 H36 105.9 . . ?
C38 C36 C37 110.0(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si2 C39 H39 105.8 . . ?
C40 C39 Si2 109.9(2) . . ?
C40 C39 H39 105.8 . . ?
C40 C39 C41 109.7(3) . . ?
C41 C39 Si2 119.0(2) . . ?
C41 C39 H39 105.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O2 C42 Fe1 175.9(3) . . ?
O3 C43 Fe1 173.3(3) . . ?
Fe1 C44 H44 124.0 . . ?
C45 C44 Fe1 70.38(18) . . ?
C45 C44 H44 125.9 . . ?
C45 C44 C48 108.2(3) . . ?
C48 C44 Fe1 71.37(19) . . ?
C48 C44 H44 125.9 . . ?
Fe1 C45 H45 124.7 . . ?
C44 C45 Fe1 70.64(18) . . ?
C44 C45 H45 126.1 . . ?
C46 C45 Fe1 70.21(18) . . ?
C46 C45 C44 107.9(3) . . ?
C46 C45 H45 126.1 . . ?
Fe1 C46 H46 123.4 . . ?
C45 C46 Fe1 70.75(18) . . ?
C45 C46 H46 126.1 . . ?
C45 C46 C47 107.7(3) . . ?
C47 C46 Fe1 71.4(2) . . ?
C47 C46 H46 126.1 . . ?
Fe1 C47 H47 125.3 . . ?
C46 C47 Fe1 69.19(18) . . ?
C46 C47 H47 125.9 . . ?
C48 C47 Fe1 71.2(2) . . ?
C48 C47 C46 108.2(3) . . ?
C48 C47 H47 125.9 . . ?
Fe1 C48 H48 125.2 . . ?
C44 C48 Fe1 69.57(18) . . ?
C44 C48 H48 126.0 . . ?
C47 C48 Fe1 70.7(2) . . ?
C47 C48 C44 107.9(3) . . ?
C47 C48 H48 126.0 . . ?
C50 C49 H49 120.0 . . ?
C50 C49 C54 120.0 . . ?
C54 C49 H49 120.0 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.0 . . ?
C54 C53 H53 120.0 . . ?
C49 C54 H54 120.0 . . ?
C53 C54 C49 120.0 . . ?
C53 C54 H54 120.0 . . ?
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 Al1 2.4356(8) . ?
Fe1 C42 1.738(3) . ?
Fe1 C43 1.748(3) . ?
Fe1 C44 2.099(3) . ?
Fe1 C45 2.095(3) . ?
Fe1 C46 2.088(3) . ?
Fe1 C47 2.117(3) . ?
Fe1 C48 2.122(3) . ?
Si1 N1 1.770(2) . ?
Si1 C24 1.917(3) . ?
Si1 C27 1.911(3) . ?
Si1 C30 1.908(3) . ?
Si2 N2 1.757(2) . ?
Si2 C33 1.899(3) . ?
Si2 C36 1.896(3) . ?
Si2 C39 1.898(3) . ?
Al1 O1 1.9142(18) . ?
Al1 N1 1.938(2) . ?
Al1 N2 1.916(2) . ?
O1 C1 1.408(3) . ?
O1 C13 1.411(3) . ?
O2 C42 1.160(4) . ?
O3 C43 1.149(4) . ?
N1 C2 1.420(3) . ?
N2 C12 1.410(3) . ?
C1 C2 1.397(3) . ?
C1 C6 1.379(3) . ?
C2 C3 1.401(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(4) . ?
C4 C5 1.403(4) . ?
C4 C14 1.531(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(4) . ?
C6 C7 1.537(3) . ?
C7 C8 1.534(4) . ?
C7 C18 1.534(3) . ?
C7 C19 1.538(4) . ?
C8 C9 1.396(3) . ?
C8 C13 1.383(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.401(4) . ?
C10 C11 1.398(4) . ?
C10 C20 1.532(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.407(3) . ?
C12 C13 1.375(3) . ?
C14 C15 1.531(4) . ?
C14 C16 1.528(5) . ?
C14 C17 1.538(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.531(4) . ?
C20 C22 1.532(4) . ?
C20 C23 1.530(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.533(4) . ?
C24 C26 1.547(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.532(4) . ?
C27 C29 1.541(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.539(4) . ?
C30 C32 1.528(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.522(5) . ?
C33 C35 1.541(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 1.0000 . ?
C36 C37 1.538(4) . ?
C36 C38 1.535(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 1.0000 . ?
C39 C40 1.516(5) . ?
C39 C41 1.531(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C45 1.399(5) . ?
C44 C48 1.411(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.398(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.420(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.383(6) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C50 H50 0.9500 . ?
C50 C51 1.3900 . ?
C51 H51 0.9500 . ?
C51 C52 1.3900 . ?
C52 H52 0.9500 . ?
C52 C53 1.3900 . ?
C53 H53 0.9500 . ?
C53 C54 1.3900 . ?
C54 H54 0.9500 . ?
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 C44 C45 C46 -60.6(2) . . . . ?
Fe1 C44 C48 C47 60.6(2) . . . . ?
Fe1 C45 C46 C47 -62.2(2) . . . . ?
Fe1 C46 C47 C48 -60.8(2) . . . . ?
Fe1 C47 C48 C44 -59.9(2) . . . . ?
Si1 N1 C2 C1 -175.82(18) . . . . ?
Si1 N1 C2 C3 4.1(4) . . . . ?
Si2 N2 C12 C11 -24.4(3) . . . . ?
Si2 N2 C12 C13 153.73(19) . . . . ?
Al1 O1 C1 C2 3.1(3) . . . . ?
Al1 O1 C1 C6 -172.83(18) . . . . ?
Al1 O1 C13 C8 175.39(18) . . . . ?
Al1 O1 C13 C12 2.9(3) . . . . ?
Al1 N1 C2 C1 -0.3(3) . . . . ?
Al1 N1 C2 C3 179.6(2) . . . . ?
Al1 N2 C12 C11 170.2(2) . . . . ?
Al1 N2 C12 C13 -11.7(3) . . . . ?
O1 C1 C2 N1 -1.8(3) . . . . ?
O1 C1 C2 C3 178.3(2) . . . . ?
O1 C1 C6 C5 -178.5(2) . . . . ?
O1 C1 C6 C7 0.9(3) . . . . ?
N1 C2 C3 C4 -178.2(2) . . . . ?
N2 Si2 C33 C34 39.1(3) . . . . ?
N2 Si2 C33 C35 168.2(2) . . . . ?
N2 Si2 C36 C37 -81.1(2) . . . . ?
N2 Si2 C36 C38 151.1(2) . . . . ?
N2 Si2 C39 C40 -37.1(3) . . . . ?
N2 Si2 C39 C41 90.5(3) . . . . ?
N2 C12 C13 O1 6.0(3) . . . . ?
N2 C12 C13 C8 -165.6(2) . . . . ?
C1 O1 C13 C8 46.9(3) . . . . ?
C1 O1 C13 C12 -125.6(2) . . . . ?
C1 C2 C3 C4 1.7(4) . . . . ?
C1 C6 C7 C8 38.0(3) . . . . ?
C1 C6 C7 C18 159.9(2) . . . . ?
C1 C6 C7 C19 -79.6(3) . . . . ?
C2 C1 C6 C5 6.2(4) . . . . ?
C2 C1 C6 C7 -174.3(2) . . . . ?
C2 C3 C4 C5 2.4(4) . . . . ?
C2 C3 C4 C14 -178.3(3) . . . . ?
C3 C4 C5 C6 -2.6(4) . . . . ?
C3 C4 C14 C15 57.3(3) . . . . ?
C3 C4 C14 C16 -63.1(3) . . . . ?
C3 C4 C14 C17 175.9(3) . . . . ?
C4 C5 C6 C1 -1.3(4) . . . . ?
C4 C5 C6 C7 179.3(2) . . . . ?
C5 C4 C14 C15 -123.5(3) . . . . ?
C5 C4 C14 C16 116.1(3) . . . . ?
C5 C4 C14 C17 -4.8(4) . . . . ?
C5 C6 C7 C8 -142.6(3) . . . . ?
C5 C6 C7 C18 -20.7(4) . . . . ?
C5 C6 C7 C19 99.8(3) . . . . ?
C6 C1 C2 N1 173.6(2) . . . . ?
C6 C1 C2 C3 -6.4(4) . . . . ?
C6 C7 C8 C9 140.6(3) . . . . ?
C6 C7 C8 C13 -36.1(3) . . . . ?
C7 C8 C9 C10 -175.6(2) . . . . ?
C7 C8 C13 O1 -4.3(3) . . . . ?
C7 C8 C13 C12 167.0(2) . . . . ?
C8 C9 C10 C11 3.6(4) . . . . ?
C8 C9 C10 C20 -179.1(2) . . . . ?
C9 C8 C13 O1 178.6(2) . . . . ?
C9 C8 C13 C12 -10.1(4) . . . . ?
C9 C10 C11 C12 -0.7(4) . . . . ?
C9 C10 C20 C21 -65.1(3) . . . . ?
C9 C10 C20 C22 54.9(3) . . . . ?
C9 C10 C20 C23 175.9(3) . . . . ?
C10 C11 C12 N2 171.5(2) . . . . ?
C10 C11 C12 C13 -6.7(4) . . . . ?
C11 C10 C20 C21 112.1(3) . . . . ?
C11 C10 C20 C22 -127.8(3) . . . . ?
C11 C10 C20 C23 -6.8(4) . . . . ?
C11 C12 C13 O1 -175.6(2) . . . . ?
C11 C12 C13 C8 12.8(4) . . . . ?
C13 O1 C1 C2 130.9(2) . . . . ?
C13 O1 C1 C6 -45.0(3) . . . . ?
C13 C8 C9 C10 1.1(4) . . . . ?
C14 C4 C5 C6 178.1(3) . . . . ?
C18 C7 C8 C9 18.5(4) . . . . ?
C18 C7 C8 C13 -158.2(2) . . . . ?
C19 C7 C8 C9 -102.4(3) . . . . ?
C19 C7 C8 C13 80.9(3) . . . . ?
C20 C10 C11 C12 -177.9(2) . . . . ?
C24 Si1 N1 Al1 143.98(15) . . . . ?
C24 Si1 N1 C2 -41.4(2) . . . . ?
C27 Si1 N1 Al1 -95.77(16) . . . . ?
C27 Si1 N1 C2 78.9(2) . . . . ?
C30 Si1 N1 Al1 22.42(18) . . . . ?
C30 Si1 N1 C2 -162.95(19) . . . . ?
C33 Si2 N2 Al1 -131.59(17) . . . . ?
C33 Si2 N2 C12 66.4(2) . . . . ?
C33 Si2 C36 C37 42.5(3) . . . . ?
C33 Si2 C36 C38 -85.3(3) . . . . ?
C33 Si2 C39 C40 -162.4(2) . . . . ?
C33 Si2 C39 C41 -34.7(3) . . . . ?
C36 Si2 N2 Al1 -8.75(19) . . . . ?
C36 Si2 N2 C12 -170.73(19) . . . . ?
C36 Si2 C33 C34 -78.3(3) . . . . ?
C36 Si2 C33 C35 50.8(3) . . . . ?
C36 Si2 C39 C40 75.5(2) . . . . ?
C36 Si2 C39 C41 -156.9(2) . . . . ?
C39 Si2 N2 Al1 107.03(17) . . . . ?
C39 Si2 N2 C12 -55.0(2) . . . . ?
C39 Si2 C33 C34 162.5(3) . . . . ?
C39 Si2 C33 C35 -68.5(3) . . . . ?
C39 Si2 C36 C37 161.2(2) . . . . ?
C39 Si2 C36 C38 33.4(3) . . . . ?
C44 C45 C46 Fe1 60.9(2) . . . . ?
C44 C45 C46 C47 -1.3(4) . . . . ?
C45 C44 C48 Fe1 -61.0(2) . . . . ?
C45 C44 C48 C47 -0.4(4) . . . . ?
C45 C46 C47 Fe1 61.8(2) . . . . ?
C45 C46 C47 C48 1.0(4) . . . . ?
C46 C47 C48 Fe1 59.5(2) . . . . ?
C46 C47 C48 C44 -0.4(4) . . . . ?
C48 C44 C45 Fe1 61.7(2) . . . . ?
C48 C44 C45 C46 1.0(4) . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C49 C54 C53 0.0 . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C49 0.0 . . . . ?
C54 C49 C50 C51 0.0 . . . . ?
