# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_(TIPSNON)AlI
_database_code_depnum_ccdc_archive 'CCDC 2359911'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;Australian National University
Australia
;
_audit_update_record             
;
2024-06-02 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_audit_creation_date             2024-06-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H70 Al I N2 O Si2, C6 H6'
_chemical_formula_sum            'C47 H76 Al I N2 O Si2'
_chemical_formula_weight         895.15
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
I I -0.3257 6.8362 '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'

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

_cell_length_a                   12.4360(4)
_cell_length_b                   13.9695(5)
_cell_length_c                   14.6880(6)
_cell_angle_alpha                86.848(3)
_cell_angle_beta                 83.768(3)
_cell_angle_gamma                72.693(3)
_cell_volume                     2421.05(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16701
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      77.2490
_cell_measurement_theta_min      3.2960
_shelx_estimated_absorpt_T_max   0.793
_shelx_estimated_absorpt_T_min   0.262
_exptl_absorpt_coefficient_mu    6.095
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58607
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34985
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.123
_diffrn_reflns_theta_min         3.315
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00  -9.00   0.50    2.00    --  -46.57 120.00-177.00  118
  2  ω    -94.00 -68.00   0.50    2.00    --  -46.57-155.00 -58.00   52
  3  ω    -99.00 -73.00   0.50    2.00    --  -46.57 155.00 -20.00   52
  4  ω     89.00 115.00   0.50    2.00    --   46.57 155.00 -20.00   52
  5  ω     76.00 101.00   0.50    2.00    --   46.57-155.00 -58.00   50
  6  ω     30.00  86.00   0.50    2.00    --   46.57-120.00  98.00  112
  7  ω    113.00 138.00   0.50    7.50    --  107.75 120.00-177.00   50
  8  ω     51.00 105.00   0.50    7.50    --  107.75-120.00  98.00  108
  9  ω     91.00 128.00   0.50    7.50    --  107.75-155.00 -58.00   74
 10  ω     94.00 119.00   0.50    7.50    --  107.75 155.00 -20.00   50
 11  ω    -52.00 -26.00   0.50    2.00    --  -46.57 -77.00 -60.00   52
 12  ω     -8.00  30.00   0.50    2.00    --  -46.57  19.00 -60.00   76
 13  ω     -6.00  29.00   0.50    2.00    --  -46.57  19.00 -90.00   70
 14  ω    -22.00  25.00   0.50    2.00    --  -46.57  38.00 -30.00   94
 15  ω     -3.00  30.00   0.50    2.00    --  -46.57  19.00 150.00   66
 16  ω      2.00  28.00   0.50    2.00    --  -46.57  19.00  90.00   52
 17  ω    -92.00 -66.00   0.50    2.00    --  -46.57 -77.00 -60.00   52
 18  ω     -1.00  29.00   0.50    2.00    --  -46.57  19.00   0.00   60
 19  ω     -5.00  28.00   0.50    2.00    --  -46.57  19.00-150.00   66
 20  ω    -18.00  22.00   0.50    2.00    --  -46.57  38.00  60.00   80
 21  ω     32.00  57.00   0.50    7.50    --  107.75 -30.00 -30.00   50
 22  ω     95.00 163.00   0.50    7.50    --  107.75  45.00-180.00  136
 23  ω     42.00 108.00   0.50    7.50    --  107.75-102.00  89.81  132
 24  ω     32.00  59.00   0.50    7.50    --  107.75 -30.00 -90.00   54
 25  ω     44.00  69.00   0.50    7.50    --  107.75 -77.00  60.00   50
 26  ω     32.00  57.00   0.50    7.50    --  107.75 -30.00-150.00   50
 27  ω     37.00  72.00   0.50    7.50    --  107.75 -45.00-120.00   70
 28  ω     42.00  94.00   0.50    7.50    --  107.75-125.00 -30.00  104
 29  ω     66.00  98.00   0.50    7.50    --  107.75 -95.00   0.00   64
 30  ω     58.00  98.00   0.50    7.50    --  107.75-100.00 176.39   80
 31  ω     40.00 109.00   0.50    7.50    --  107.75-111.00-136.17  138
 32  ω    105.00 131.00   0.50    7.50    --  107.75  30.00  90.00   52
 33  ω    143.00 175.00   0.50    7.50    --  107.75  30.00  90.00   64
 34  ω     33.00  58.00   0.50    7.50    --  107.75 -30.00  90.00   50
 35  ω     44.00  75.00   0.50    7.50    --  107.75 -61.00-150.00   62
 36  ω     94.00 178.00   0.50    7.50    --  107.75  45.00  30.00  168
 37  ω     32.00  57.00   0.50    7.50    --  107.75 -30.00 120.00   50
 38  ω     97.00 178.00   0.50    7.50    --  107.75  45.00  60.00  162
 39  ω     58.00 100.00   0.50    7.50    --  107.75 -95.00-120.00   84
 40  ω     35.00 106.00   0.50    7.50    --  107.75 -95.00 120.00  142
 41  ω     35.00  66.00   0.50    7.50    --  107.75 -45.00-180.00   62
 42  ω     34.00  59.00   0.50    7.50    --  107.75 -30.00-180.00   50
 43  ω     59.00 124.00   0.50    7.50    --  107.75-141.00  10.24  130
 44  ω     34.00  65.00   0.50    7.50    --  107.75 -95.00-180.00   62
 45  ω    143.00 169.00   0.50    7.50    --  107.75 125.00 -60.00   52
 46  ω     35.00  69.00   0.50    7.50    --  107.75 -45.00  60.00   68
 47  ω     98.00 124.00   0.50    7.50    --  107.75 125.00 -60.00   52
 48  ω     75.00 106.00   0.50    7.50    --  107.75-103.00  40.55   62
 49  ω     49.00  93.00   0.50    7.50    --  107.75 -61.00 -30.00   88
 50  ω     34.00  67.00   0.50    7.50    --  107.75 -61.00 -60.00   66
 51  ω     40.00  73.00   0.50    7.50    --  107.75 -45.00 -60.00   66
 52  ω     54.00  90.00   0.50    7.50    --  107.75 -61.00-120.00   72
 53  ω     36.00  73.00   0.50    7.50    --  107.75 -45.00  90.00   74
 54  ω     33.00  59.00   0.50    7.50    --  107.75 -30.00 -60.00   52
 55  ω     62.00 107.00   0.50    7.50    --  107.75-108.00 114.03   90
 56  ω     84.00 109.00   0.50    7.50    --  107.75-112.00 -75.19   50
 57  ω     76.00 106.00   0.50    7.50    --  107.75 -95.00 -30.00   60
 58  ω    125.00 177.00   0.50    7.50    --  107.75  30.00 120.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8548
_reflns_number_total             10093
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       '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)'
_refine_diff_density_max         0.796
_refine_diff_density_min         -1.890
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         10093
_refine_ls_number_restraints     297
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0535
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0849P)²+1.7028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1492
_refine_special_details          ?
_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. Restrained distances
 Si2-C39 = Si2A-C39A = Si2-C33 = Si2A-C36 = Si2-C36
 1.9 with sigma of 0.008
 Si2A-C33A
 1.9 with sigma of 0.008
 Si2-C36 = Si2A-C36A = Si2-C39 = Si2A-C39A = Si2-C33 = Si2A-C33A
 1.9 with sigma of 0.008
 C34-C33 = C35-C33 = C37-C36 = C38-C36 = C40-C39 = C41-C39 = C34A-C33A = C35A-
 C33A = C41A-C39A = C40A-C39A
 1.53 with sigma of 0.008
 Si1A-C24A = Si1-C24 = Si1-C27 = Si1A-C27A = Si1-C30 = Si1A-C30A
 1.9 with sigma of 0.008
 C29-C27 = C29A-C27A = C28-C27 = C28A-C27A = C32-C30 = C32A-C30A = C31-C30 =
 C31A-C30A = C25A-C24A = C25-C24 = C26-C24 = C26A-C24A
 1.53 with sigma of 0.008
 C37A-C36A = C38A-C36A
 1.53 with sigma of 0.008
 C43-C42 = C44-C43 = C44-C42_$1
 1.4 with sigma of 0.008
 C34-C35 = C37-C38 = C40-C41
 2.5 with sigma of 0.008
 C34A-C35A = C40A-C41A
 2.5 with sigma of 0.008
 C25-C26 = C28-C29 = C31-C32 = C25A-C26A = C28A-C29A = C31A-C32A
 2.5 with sigma of 0.008
 C37A-C38A
 2.5 with sigma of 0.008
3. Uiso/Uaniso restraints and constraints
C20 \\sim C21 \\sim C21A \\sim C22 \\sim C22A \\sim C23 \\sim C23A: within 2A
with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
Si2 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim
C40 \\sim C41: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
Si2A \\sim C33A \\sim C34A \\sim C35A \\sim C36A \\sim C39A \\sim C40A \\sim
C41A: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within
2A
Si1 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim
C31 \\sim C32: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
Si1A \\sim C24A \\sim C25A \\sim C26A \\sim C27A \\sim C28A \\sim C29A \\sim
C30A \\sim C31A \\sim C32A: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
4. Others
 Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16A)=Sof(H16D)=Sof(H16E)=
 Sof(H16F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(1)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1)
 Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22A)=Sof(H22D)=Sof(H22E)=
 Sof(H22F)=Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=1-FVAR(2)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(2)
 Sof(Si2A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=
 Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=Sof(C36A)=Sof(H36A)=Sof(C37A)=
 Sof(H37D)=Sof(H37E)=Sof(H37F)=Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=
 Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(C41A)=
 Sof(H41D)=Sof(H41E)=Sof(H41F)=1-FVAR(3)
 Sof(Si2)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C35)=
 Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37A)=Sof(H37B)=
 Sof(H37C)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(H39)=Sof(C40)=
 Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=FVAR(3)
 Sof(Si1A)=Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=
 Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C27A)=Sof(H27A)=Sof(C28A)=
 Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=
 Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C32A)=
 Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(4)
 Sof(Si1)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26)=
 Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28A)=Sof(H28B)=
 Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30)=Sof(H30)=Sof(C31)=
 Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(4)
5.a Ternary CH refined with riding coordinates:
 C24(H24), C24A(H24A), C27(H27), C27A(H27A), C30(H30), C30A(H30A), C33(H33),
 C33A(H33A), C36(H36), C36A(H36A), C39(H39), C39A(H39A)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C11(H11), C42(H42), C43(H43), C44(H44), C45(H45),
 C46(H46), C47(H47)
5.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C15A(H15D,H15E,H15F), C16(H16A,H16B,H16C), C16A(H16D,
 H16E,H16F), C17(H17A,H17B,H17C), C17A(H17D,H17E,H17F), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C21A(H21D,H21E,H21F), C22(H22A,H22B,
 H22C), C22A(H22D,H22E,H22F), C23(H23A,H23B,H23C), C23A(H23D,H23E,H23F),
 C25(H25A,H25B,H25C), C25A(H25D,H25E,H25F), C26(H26A,H26B,H26C), C26A(H26D,H26E,
 H26F), C28(H28A,H28B,H28C), C28A(H28D,H28E,H28F), C29(H29A,H29B,H29C),
 C29A(H29D,H29E,H29F), C31(H31A,H31B,H31C), C31A(H31D,H31E,H31F), C32(H32A,H32B,
 H32C), C32A(H32D,H32E,H32F), C34(H34A,H34B,H34C), C34A(H34D,H34E,H34F),
 C35(H35A,H35B,H35C), C35A(H35D,H35E,H35F), C37(H37A,H37B,H37C), C37A(H37D,H37E,
 H37F), C38(H38A,H38B,H38C), C38A(H38D,H38E,H38F), C40(H40A,H40B,H40C),
 C40A(H40D,H40E,H40F), C41(H41A,H41B,H41C), C41A(H41D,H41E,H41F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.89374(2) 0.37809(2) 0.96584(2) 0.05634(11) Uani 1 1 d . . . . .
Si1 Si 0.9511(5) 0.1661(5) 0.7443(4) 0.0460(10) Uani 0.629(17) 1 d D U P A 1
Si1A Si 0.9553(7) 0.1849(6) 0.7210(7) 0.0413(14) Uani 0.371(17) 1 d D U P A 2
Si2 Si 0.81403(15) 0.59591(14) 0.71487(12) 0.0532(4) Uani 0.850(4) 1 d D U P B
1
Si2A Si 0.8037(7) 0.6140(6) 0.7402(6) 0.0352(19) Uiso 0.150(4) 1 d D U P B 2
Al1 Al 0.80013(8) 0.39099(7) 0.82020(7) 0.0374(2) Uani 1 1 d . . . . .
O1 O 0.65093(18) 0.38605(15) 0.85333(14) 0.0317(4) Uani 1 1 d . . . . .
N1 N 0.8269(2) 0.2726(2) 0.7567(2) 0.0408(6) Uani 1 1 d . . . . .
N2 N 0.7391(2) 0.5246(2) 0.78262(19) 0.0380(6) Uani 1 1 d . . . . .
C1 C 0.6280(3) 0.3108(2) 0.8045(2) 0.0306(6) Uani 1 1 d . . . . .
C2 C 0.7217(3) 0.2539(2) 0.7511(2) 0.0337(6) Uani 1 1 d . . . . .
C3 C 0.6970(3) 0.1855(2) 0.6965(2) 0.0361(6) Uani 1 1 d . . . . .
H3 H 0.756841 0.142706 0.658608 0.043 Uiso 1 1 calc R U . . .
C4 C 0.5875(3) 0.1780(2) 0.6956(2) 0.0311(6) Uani 1 1 d . . . . .
C5 C 0.4980(2) 0.2400(2) 0.7509(2) 0.0291(5) Uani 1 1 d . . . . .
H5 H 0.423758 0.234459 0.750795 0.035 Uiso 1 1 calc R U . . .
C6 C 0.5176(3) 0.3106(2) 0.80667(19) 0.0286(5) Uani 1 1 d . . . . .
C7 C 0.4287(3) 0.3883(2) 0.8664(2) 0.0320(6) Uani 1 1 d . . . . .
C8 C 0.4588(3) 0.4868(2) 0.8468(2) 0.0306(6) Uani 1 1 d . . . . .
C9 C 0.3841(3) 0.5811(2) 0.8298(2) 0.0366(6) Uani 1 1 d . . . . .
H9 H 0.304828 0.590764 0.837910 0.044 Uiso 1 1 calc R U . . .
C10 C 0.4258(3) 0.6617(2) 0.8007(2) 0.0387(7) Uani 1 1 d . . . . .
C11 C 0.5416(3) 0.6464(3) 0.7856(2) 0.0408(7) Uani 1 1 d . . . . .
H11 H 0.568349 0.701276 0.763874 0.049 Uiso 1 1 calc R U . . .
C12 C 0.6210(3) 0.5532(2) 0.8008(2) 0.0344(6) Uani 1 1 d . . . . .
C13 C 0.5714(3) 0.4806(2) 0.83702(19) 0.0304(6) Uani 1 1 d . . . . .
C14 C 0.5655(3) 0.1035(2) 0.6316(2) 0.0376(7) Uani 1 1 d . . . . .
C15 C 0.4717(6) 0.1660(5) 0.5679(5) 0.0475(18) Uani 0.533(7) 1 d . . P C 1
H15A H 0.457359 0.120852 0.525042 0.071 Uiso 0.533(7) 1 calc R U P C 1
H15B H 0.498568 0.217889 0.533470 0.071 Uiso 0.533(7) 1 calc R U P C 1
H15C H 0.401637 0.197520 0.606007 0.071 Uiso 0.533(7) 1 calc R U P C 1
C15A C 0.4426(7) 0.1008(7) 0.6418(7) 0.053(2) Uani 0.467(7) 1 d . . P C 2
H15D H 0.392354 0.167896 0.629270 0.080 Uiso 0.467(7) 1 calc R U P C 2
H15E H 0.423024 0.079096 0.704391 0.080 Uiso 0.467(7) 1 calc R U P C 2
H15F H 0.433627 0.053606 0.598295 0.080 Uiso 0.467(7) 1 calc R U P C 2
C16 C 0.5233(8) 0.0286(5) 0.6862(6) 0.054(2) Uani 0.533(7) 1 d . . P C 1
H16A H 0.453124 0.062465 0.723186 0.082 Uiso 0.533(7) 1 calc R U P C 1
H16B H 0.580165 -0.008462 0.726691 0.082 Uiso 0.533(7) 1 calc R U P C 1
H16C H 0.508589 -0.018118 0.645268 0.082 Uiso 0.533(7) 1 calc R U P C 1
C16A C 0.6392(9) -0.0070(6) 0.6592(8) 0.063(3) Uani 0.467(7) 1 d . . P C 2
H16D H 0.619135 -0.021231 0.723849 0.094 Uiso 0.467(7) 1 calc R U P C 2
H16E H 0.719785 -0.011521 0.649663 0.094 Uiso 0.467(7) 1 calc R U P C 2
H16F H 0.623869 -0.055908 0.621074 0.094 Uiso 0.467(7) 1 calc R U P C 2
C17 C 0.6680(6) 0.0564(6) 0.5652(5) 0.0485(19) Uani 0.533(7) 1 d . . P C 1
H17A H 0.649241 0.011037 0.525184 0.073 Uiso 0.533(7) 1 calc R U P C 1
H17B H 0.731054 0.018513 0.599687 0.073 Uiso 0.533(7) 1 calc R U P C 1
H17C H 0.689905 0.109200 0.527966 0.073 Uiso 0.533(7) 1 calc R U P C 1
C17A C 0.6024(8) 0.1252(7) 0.5352(6) 0.055(2) Uani 0.467(7) 1 d . . P C 2
H17D H 0.591413 0.075464 0.495413 0.083 Uiso 0.467(7) 1 calc R U P C 2
H17E H 0.682597 0.121948 0.529796 0.083 Uiso 0.467(7) 1 calc R U P C 2
H17F H 0.557417 0.192381 0.516736 0.083 Uiso 0.467(7) 1 calc R U P C 2
C18 C 0.4395(3) 0.3579(3) 0.9682(2) 0.0421(7) Uani 1 1 d . . . . .
H18A H 0.425480 0.292729 0.980079 0.063 Uiso 1 1 calc R U . . .
H18B H 0.384037 0.408500 1.006470 0.063 Uiso 1 1 calc R U . . .
H18C H 0.515985 0.353171 0.982937 0.063 Uiso 1 1 calc R U . . .
C19 C 0.3085(3) 0.3976(3) 0.8446(3) 0.0426(7) Uani 1 1 d . . . . .
H19A H 0.301080 0.417230 0.779944 0.064 Uiso 1 1 calc R U . . .
H19B H 0.254274 0.448604 0.883208 0.064 Uiso 1 1 calc R U . . .
H19C H 0.293257 0.332942 0.856564 0.064 Uiso 1 1 calc R U . . .
C20 C 0.3422(4) 0.7669(3) 0.7870(3) 0.0569(9) Uani 1 1 d . U . . .
C21 C 0.2833(11) 0.8046(6) 0.8836(7) 0.070(2) Uani 0.534(8) 1 d . U P D 1
H21A H 0.245887 0.756422 0.912231 0.105 Uiso 0.534(8) 1 calc R U P D 1
H21B H 0.226978 0.870067 0.876726 0.105 Uiso 0.534(8) 1 calc R U P D 1
H21C H 0.340204 0.811037 0.922177 0.105 Uiso 0.534(8) 1 calc R U P D 1
C21A C 0.3549(13) 0.8324(8) 0.8601(9) 0.079(3) Uani 0.466(8) 1 d . U P D 2
H21D H 0.323298 0.811986 0.919439 0.119 Uiso 0.466(8) 1 calc R U P D 2
H21E H 0.314393 0.902439 0.846138 0.119 Uiso 0.466(8) 1 calc R U P D 2
H21F H 0.435285 0.825564 0.862536 0.119 Uiso 0.466(8) 1 calc R U P D 2
C22 C 0.2502(11) 0.7620(8) 0.7268(9) 0.075(2) Uani 0.534(8) 1 d . U P D 1
H22A H 0.285162 0.740589 0.665343 0.113 Uiso 0.534(8) 1 calc R U P D 1
H22B H 0.195022 0.828436 0.722639 0.113 Uiso 0.534(8) 1 calc R U P D 1
H22C H 0.211930 0.713822 0.754130 0.113 Uiso 0.534(8) 1 calc R U P D 1
C22A C 0.2230(11) 0.7636(9) 0.7823(11) 0.075(3) Uani 0.466(8) 1 d . U P D 2
H22D H 0.222256 0.717902 0.734256 0.112 Uiso 0.466(8) 1 calc R U P D 2
H22E H 0.174552 0.830963 0.768274 0.112 Uiso 0.466(8) 1 calc R U P D 2
H22F H 0.194760 0.739675 0.841424 0.112 Uiso 0.466(8) 1 calc R U P D 2
C23 C 0.3948(11) 0.8454(7) 0.7491(9) 0.082(2) Uani 0.534(8) 1 d . U P D 1
H23A H 0.442283 0.857911 0.793463 0.123 Uiso 0.534(8) 1 calc R U P D 1
H23B H 0.335216 0.907524 0.737269 0.123 Uiso 0.534(8) 1 calc R U P D 1
H23C H 0.441369 0.822536 0.691826 0.123 Uiso 0.534(8) 1 calc R U P D 1
C23A C 0.3817(11) 0.8091(7) 0.6920(9) 0.071(2) Uani 0.466(8) 1 d . U P D 2
H23D H 0.456451 0.818179 0.694555 0.107 Uiso 0.466(8) 1 calc R U P D 2
H23E H 0.327314 0.873741 0.678176 0.107 Uiso 0.466(8) 1 calc R U P D 2
H23F H 0.385886 0.761675 0.644057 0.107 Uiso 0.466(8) 1 calc R U P D 2
C24 C 0.9462(8) 0.0622(5) 0.8313(7) 0.0638(19) Uani 0.629(17) 1 d D U P A 1
H24 H 1.026936 0.027059 0.841069 0.077 Uiso 0.629(17) 1 calc R U P A 1
C24A C 0.9701(11) 0.0693(8) 0.7981(11) 0.052(2) Uani 0.371(17) 1 d D U P A 2
H24A H 1.053234 0.037541 0.800295 0.062 Uiso 0.371(17) 1 calc R U P A 2
C25 C 0.8993(11) -0.0178(8) 0.8020(9) 0.077(3) Uani 0.629(17) 1 d D U P A 1
H25A H 0.904715 -0.069702 0.850377 0.115 Uiso 0.629(17) 1 calc R U P A 1
H25B H 0.942819 -0.047925 0.745610 0.115 Uiso 0.629(17) 1 calc R U P A 1
H25C H 0.819815 0.012142 0.790761 0.115 Uiso 0.629(17) 1 calc R U P A 1
C25A C 0.9250(15) -0.0110(12) 0.7637(13) 0.071(4) Uani 0.371(17) 1 d D U P A 2
H25D H 0.842097 0.011283 0.771471 0.106 Uiso 0.371(17) 1 calc R U P A 2
H25E H 0.952896 -0.073570 0.798821 0.106 Uiso 0.371(17) 1 calc R U P A 2
H25F H 0.951051 -0.022164 0.698679 0.106 Uiso 0.371(17) 1 calc R U P A 2
C26 C 0.8889(10) 0.1003(8) 0.9260(7) 0.069(2) Uani 0.629(17) 1 d D U P A 1
H26A H 0.806542 0.120660 0.924769 0.103 Uiso 0.629(17) 1 calc R U P A 1
H26B H 0.912585 0.157953 0.941253 0.103 Uiso 0.629(17) 1 calc R U P A 1
H26C H 0.911076 0.046673 0.972178 0.103 Uiso 0.629(17) 1 calc R U P A 1
C26A C 0.9213(16) 0.0939(13) 0.8974(11) 0.075(5) Uani 0.371(17) 1 d D U P A 2
H26D H 0.977701 0.109750 0.930672 0.112 Uiso 0.371(17) 1 calc R U P A 2
H26E H 0.901659 0.035860 0.926930 0.112 Uiso 0.371(17) 1 calc R U P A 2
H26F H 0.853243 0.151657 0.897931 0.112 Uiso 0.371(17) 1 calc R U P A 2
C27 C 1.0720(6) 0.2150(7) 0.7695(6) 0.0563(18) Uani 0.629(17) 1 d D U P A 1
H27 H 1.035495 0.276061 0.806818 0.068 Uiso 0.629(17) 1 calc R U P A 1
C27A C 1.0734(8) 0.2396(9) 0.7425(11) 0.045(2) Uani 0.371(17) 1 d D U P A 2
H27A H 1.041170 0.290824 0.790813 0.054 Uiso 0.371(17) 1 calc R U P A 2
C28 C 1.1330(10) 0.2517(10) 0.6847(6) 0.075(3) Uani 0.629(17) 1 d D U P A 1
H28A H 1.183946 0.286831 0.703908 0.113 Uiso 0.629(17) 1 calc R U P A 1
H28B H 1.077124 0.297636 0.648167 0.113 Uiso 0.629(17) 1 calc R U P A 1
H28C H 1.176913 0.194181 0.647846 0.113 Uiso 0.629(17) 1 calc R U P A 1
C28A C 1.1122(11) 0.2941(11) 0.6589(11) 0.059(3) Uani 0.371(17) 1 d D U P A 2
H28D H 1.156337 0.245062 0.613594 0.088 Uiso 0.371(17) 1 calc R U P A 2
H28E H 1.159256 0.333595 0.677071 0.088 Uiso 0.371(17) 1 calc R U P A 2
H28F H 1.046014 0.338844 0.632060 0.088 Uiso 0.371(17) 1 calc R U P A 2
C29 C 1.1592(8) 0.1467(9) 0.8278(9) 0.081(3) Uani 0.629(17) 1 d D U P A 1
H29A H 1.194302 0.082814 0.797093 0.121 Uiso 0.629(17) 1 calc R U P A 1
H29B H 1.121979 0.134487 0.887713 0.121 Uiso 0.629(17) 1 calc R U P A 1
H29C H 1.217475 0.178863 0.836051 0.121 Uiso 0.629(17) 1 calc R U P A 1
C29A C 1.1739(11) 0.1620(11) 0.7802(15) 0.068(4) Uani 0.371(17) 1 d D U P A 2
H29D H 1.146871 0.114330 0.820969 0.103 Uiso 0.371(17) 1 calc R U P A 2
H29E H 1.214774 0.195827 0.814583 0.103 Uiso 0.371(17) 1 calc R U P A 2
H29F H 1.224825 0.125950 0.729416 0.103 Uiso 0.371(17) 1 calc R U P A 2
C30 C 0.9744(6) 0.1114(7) 0.6258(6) 0.0529(18) Uani 0.629(17) 1 d D U P A 1
H30 H 0.921001 0.070026 0.626513 0.063 Uiso 0.629(17) 1 calc R U P A 1
C30A C 0.9674(9) 0.1421(10) 0.5986(9) 0.044(2) Uani 0.371(17) 1 d D U P A 2
H30A H 0.915957 0.098848 0.599447 0.052 Uiso 0.371(17) 1 calc R U P A 2
C31 C 0.9450(9) 0.1876(8) 0.5470(7) 0.064(3) Uani 0.629(17) 1 d D U P A 1
H31A H 0.999771 0.226129 0.538837 0.095 Uiso 0.629(17) 1 calc R U P A 1
H31B H 0.868790 0.233326 0.561154 0.095 Uiso 0.629(17) 1 calc R U P A 1
H31C H 0.947578 0.152446 0.490569 0.095 Uiso 0.629(17) 1 calc R U P A 1
C31A C 0.9240(13) 0.2274(12) 0.5296(12) 0.054(3) Uani 0.371(17) 1 d D U P A 2
H31D H 0.845766 0.264943 0.549710 0.081 Uiso 0.371(17) 1 calc R U P A 2
H31E H 0.926924 0.199509 0.469272 0.081 Uiso 0.371(17) 1 calc R U P A 2
H31F H 0.971645 0.272483 0.525531 0.081 Uiso 0.371(17) 1 calc R U P A 2
C32 C 1.0927(6) 0.0389(8) 0.6037(8) 0.066(3) Uani 0.629(17) 1 d D U P A 1
H32A H 1.095514 0.006001 0.545905 0.099 Uiso 0.629(17) 1 calc R U P A 1
H32B H 1.109616 -0.011837 0.653067 0.099 Uiso 0.629(17) 1 calc R U P A 1
H32C H 1.148612 0.076187 0.598031 0.099 Uiso 0.629(17) 1 calc R U P A 1
C32A C 1.0845(10) 0.0760(11) 0.5636(13) 0.059(3) Uani 0.371(17) 1 d D U P A 2
H32D H 1.136973 0.116683 0.554121 0.088 Uiso 0.371(17) 1 calc R U P A 2
H32E H 1.080134 0.046806 0.505429 0.088 Uiso 0.371(17) 1 calc R U P A 2
H32F H 1.111509 0.022213 0.608667 0.088 Uiso 0.371(17) 1 calc R U P A 2
C33 C 0.7694(5) 0.7344(3) 0.7398(3) 0.0665(12) Uani 0.850(4) 1 d D U P B 1
H33 H 0.695691 0.765117 0.713437 0.080 Uiso 0.850(4) 1 calc R U P B 1
C33A C 0.791(2) 0.7181(12) 0.8225(12) 0.051(4) Uiso 0.150(4) 1 d D U P B 2
H33A H 0.851641 0.747144 0.794581 0.061 Uiso 0.150(4) 1 calc R U P B 2
C34 C 0.7506(6) 0.7606(5) 0.8409(4) 0.0734(16) Uani 0.850(4) 1 d D U P B 1
H34A H 0.820650 0.729982 0.869833 0.110 Uiso 0.850(4) 1 calc R U P B 1
H34B H 0.690234 0.734964 0.871312 0.110 Uiso 0.850(4) 1 calc R U P B 1
H34C H 0.728865 0.833572 0.846585 0.110 Uiso 0.850(4) 1 calc R U P B 1
C34A C 0.835(2) 0.6774(17) 0.9147(15) 0.049(5) Uiso 0.150(4) 1 d D U P B 2
H34D H 0.777934 0.652346 0.951763 0.073 Uiso 0.150(4) 1 calc R U P B 2
H34E H 0.849062 0.731265 0.947004 0.073 Uiso 0.150(4) 1 calc R U P B 2
H34F H 0.905098 0.622671 0.904302 0.073 Uiso 0.150(4) 1 calc R U P B 2
C35 C 0.8554(7) 0.7825(6) 0.6885(5) 0.095(2) Uani 0.850(4) 1 d D U P B 1
H35A H 0.828905 0.855284 0.696443 0.142 Uiso 0.850(4) 1 calc R U P B 1
H35B H 0.863316 0.768074 0.623124 0.142 Uiso 0.850(4) 1 calc R U P B 1
H35C H 0.928891 0.754960 0.713039 0.142 Uiso 0.850(4) 1 calc R U P B 1
C35A C 0.690(3) 0.812(2) 0.837(2) 0.075(7) Uiso 0.150(4) 1 d D U P B 2
H35D H 0.673157 0.845908 0.777949 0.112 Uiso 0.150(4) 1 calc R U P B 2
H35E H 0.709077 0.857420 0.877213 0.112 Uiso 0.150(4) 1 calc R U P B 2
H35F H 0.624406 0.793173 0.865640 0.112 Uiso 0.150(4) 1 calc R U P B 2
C36 C 0.9670(3) 0.5303(5) 0.7355(3) 0.0636(14) Uani 0.850(4) 1 d D U P B 1
H36 H 0.973824 0.457436 0.745420 0.076 Uiso 0.850(4) 1 calc R U P B 1
C36A C 0.9584(10) 0.5431(15) 0.7155(16) 0.037(4) Uiso 0.150(4) 1 d D U P B 2
H36A H 0.975642 0.497217 0.770098 0.044 Uiso 0.150(4) 1 calc R U P B 2
C37 C 1.0013(5) 0.5654(6) 0.8222(4) 0.0775(17) Uani 0.850(4) 1 d D U P B 1
H37A H 1.016508 0.630009 0.809392 0.116 Uiso 0.850(4) 1 calc R U P B 1
H37B H 1.069645 0.515696 0.841119 0.116 Uiso 0.850(4) 1 calc R U P B 1
H37C H 0.939746 0.572914 0.871390 0.116 Uiso 0.850(4) 1 calc R U P B 1
C37A C 1.043(2) 0.6031(18) 0.7125(18) 0.055(6) Uiso 0.150(4) 1 d D . P B 2
H37D H 1.035018 0.647625 0.658168 0.083 Uiso 0.150(4) 1 calc R U P B 2
H37E H 1.119777 0.557025 0.709750 0.083 Uiso 0.150(4) 1 calc R U P B 2
H37F H 1.027864 0.643130 0.767696 0.083 Uiso 0.150(4) 1 calc R U P B 2
C38 C 1.0533(6) 0.5381(7) 0.6544(4) 0.089(2) Uani 0.850(4) 1 d D U P B 1
H38A H 1.036579 0.509199 0.600230 0.133 Uiso 0.850(4) 1 calc R U P B 1
H38B H 1.129672 0.501288 0.669684 0.133 Uiso 0.850(4) 1 calc R U P B 1
H38C H 1.048583 0.608725 0.641621 0.133 Uiso 0.850(4) 1 calc R U P B 1
C38A C 0.986(2) 0.4724(19) 0.6352(17) 0.060(7) Uiso 0.150(4) 1 d D . P B 2
H38D H 0.931596 0.434001 0.638677 0.089 Uiso 0.150(4) 1 calc R U P B 2
H38E H 1.062747 0.426171 0.637666 0.089 Uiso 0.150(4) 1 calc R U P B 2
H38F H 0.982717 0.511457 0.577482 0.089 Uiso 0.150(4) 1 calc R U P B 2
C39 C 0.7977(5) 0.5818(4) 0.5896(3) 0.0670(12) Uani 0.850(4) 1 d D U P B 1
H39 H 0.860121 0.602168 0.552587 0.080 Uiso 0.850(4) 1 calc R U P B 1
C39A C 0.7462(15) 0.6766(13) 0.6303(8) 0.039(3) Uiso 0.150(4) 1 d D U P B 2
H39A H 0.674290 0.729534 0.649458 0.047 Uiso 0.150(4) 1 calc R U P B 2
C40 C 0.8141(6) 0.4719(4) 0.5693(4) 0.0801(18) Uani 0.850(4) 1 d D U P B 1
H40A H 0.754747 0.449023 0.605040 0.120 Uiso 0.850(4) 1 calc R U P B 1
H40B H 0.888371 0.431034 0.586026 0.120 Uiso 0.850(4) 1 calc R U P B 1
H40C H 0.809557 0.465360 0.503849 0.120 Uiso 0.850(4) 1 calc R U P B 1
C40A C 0.714(2) 0.6074(17) 0.5680(17) 0.042(6) Uiso 0.150(4) 1 d D U P B 2
H40D H 0.711815 0.636028 0.505539 0.063 Uiso 0.150(4) 1 calc R U P B 2
H40E H 0.639843 0.600502 0.590582 0.063 Uiso 0.150(4) 1 calc R U P B 2
H40F H 0.770878 0.541334 0.567826 0.063 Uiso 0.150(4) 1 calc R U P B 2
C41 C 0.6866(6) 0.6478(5) 0.5570(5) 0.085(2) Uani 0.850(4) 1 d D U P B 1
H41A H 0.685139 0.636686 0.491914 0.128 Uiso 0.850(4) 1 calc R U P B 1
H41B H 0.680099 0.718461 0.565665 0.128 Uiso 0.850(4) 1 calc R U P B 1
H41C H 0.623167 0.630732 0.592501 0.128 Uiso 0.850(4) 1 calc R U P B 1
C41A C 0.8226(19) 0.7310(17) 0.5742(15) 0.047(5) Uiso 0.150(4) 1 d D U P B 2
H41D H 0.888658 0.681621 0.544429 0.070 Uiso 0.150(4) 1 calc R U P B 2
H41E H 0.847697 0.771752 0.614824 0.070 Uiso 0.150(4) 1 calc R U P B 2
H41F H 0.780265 0.774558 0.527432 0.070 Uiso 0.150(4) 1 calc R U P B 2
C42 C 0.5274(5) 0.4321(4) 0.5708(3) 0.0802(18) Uani 1 1 d D . . . .
H42 H 0.546114 0.385154 0.620075 0.096 Uiso 1 1 calc R U . . .
C43 C 0.5866(6) 0.4117(4) 0.4866(4) 0.0825(16) Uani 1 1 d D . . . .
H43 H 0.646271 0.351150 0.477226 0.099 Uiso 1 1 calc R U . . .
C44 C 0.5584(5) 0.4808(4) 0.4150(3) 0.0794(17) Uani 1 1 d D . . . .
H44 H 0.598762 0.467546 0.356095 0.095 Uiso 1 1 calc R U . . .
C45 C 0.6146(5) -0.0152(4) 1.0028(4) 0.0724(13) Uani 1 1 d . . . . .
H45 H 0.693331 -0.025729 1.004956 0.087 Uiso 1 1 calc R U . . .
C46 C 0.5547(6) 0.0566(4) 0.9439(4) 0.0721(14) Uani 1 1 d . . . . .
H46 H 0.592557 0.095601 0.905121 0.087 Uiso 1 1 calc R U . . .
C47 C 0.4423(6) 0.0718(4) 0.9412(4) 0.0737(14) Uani 1 1 d . . . . .
H47 H 0.401872 0.121582 0.900592 0.088 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Al1 2.5174(10) . ?
Si1 N1 1.798(6) . ?
Si1 C24 1.891(6) . ?
Si1 C27 1.904(6) . ?
Si1 C30 1.899(6) . ?
Si1A N1 1.747(9) . ?
Si1A C24A 1.895(7) . ?
Si1A C27A 1.905(7) . ?
Si1A C30A 1.903(7) . ?
Si2 N2 1.758(3) . ?
Si2 C33 1.892(4) . ?
Si2 C36 1.899(4) . ?
Si2 C39 1.900(4) . ?
Si2A N2 1.731(9) . ?
Si2A C33A 1.901(6) . ?
Si2A C36A 1.889(8) . ?
Si2A C39A 1.898(6) . ?
Al1 O1 1.887(2) . ?
Al1 N1 1.868(3) . ?
Al1 N2 1.871(3) . ?
O1 C1 1.417(3) . ?
O1 C13 1.421(4) . ?
N1 C2 1.420(4) . ?
N2 C12 1.402(4) . ?
C1 C2 1.386(4) . ?
C1 C6 1.371(4) . ?
C2 C3 1.402(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(4) . ?
C4 C5 1.398(4) . ?
C4 C14 1.540(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.405(4) . ?
C6 C7 1.533(4) . ?
C7 C8 1.535(4) . ?
C7 C18 1.541(4) . ?
C7 C19 1.528(4) . ?
C8 C9 1.395(4) . ?
C8 C13 1.370(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.401(5) . ?
C10 C11 1.386(5) . ?
C10 C20 1.544(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.404(5) . ?
C12 C13 1.391(4) . ?
C14 C15 1.593(7) . ?
C14 C15A 1.532(9) . ?
C14 C16 1.468(8) . ?
C14 C16A 1.599(9) . ?
C14 C17 1.520(7) . ?
C14 C17A 1.483(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 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 1.567(11) . ?
C20 C21A 1.498(13) . ?
C20 C22 1.539(11) . ?
C20 C22A 1.506(14) . ?
C20 C23 1.490(12) . ?
C20 C23A 1.570(12) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.508(7) . ?
C24 C26 1.537(6) . ?
C24A H24A 1.0000 . ?
C24A C25A 1.525(7) . ?
C24A C26A 1.534(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.532(7) . ?
C27 C29 1.521(7) . ?
C27A H27A 1.0000 . ?
C27A C28A 1.520(7) . ?
C27A C29A 1.524(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.527(7) . ?
C30 C32 1.530(6) . ?
C30A H30A 1.0000 . ?
C30A C31A 1.531(7) . ?
C30A C32A 1.525(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.525(6) . ?
C33 C35 1.537(5) . ?
C33A H33A 1.0000 . ?
C33A C34A 1.531(8) . ?
C33A C35A 1.526(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36 H36 1.0000 . ?
C36 C37 1.535(5) . ?
C36 C38 1.535(6) . ?
C36A H36A 1.0000 . ?
C36A C37A 1.520(8) . ?
C36A C38A 1.525(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39 H39 1.0000 . ?
C39 C40 1.529(6) . ?
C39 C41 1.525(6) . ?
C39A H39A 1.0000 . ?
C39A C40A 1.528(8) . ?
C39A C41A 1.534(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C42 H42 0.9500 . ?
C42 C43 1.367(6) . ?
C42 C44 1.367(6) 2_666 ?
C43 H43 0.9500 . ?
C43 C44 1.388(6) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.381(7) . ?
C45 C47 1.393(8) 2_657 ?
C46 H46 0.9500 . ?
C46 C47 1.355(9) . ?
C47 H47 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Si1 C24 112.8(3) . . ?
N1 Si1 C27 105.0(3) . . ?
N1 Si1 C30 111.9(3) . . ?
C24 Si1 C27 106.9(4) . . ?
C24 Si1 C30 107.9(4) . . ?
C30 Si1 C27 112.2(4) . . ?
N1 Si1A C24A 107.6(5) . . ?
N1 Si1A C27A 107.5(5) . . ?
N1 Si1A C30A 114.8(5) . . ?
C24A Si1A C27A 107.1(6) . . ?
C24A Si1A C30A 106.8(6) . . ?
C30A Si1A C27A 112.7(6) . . ?
N2 Si2 C33 115.4(2) . . ?
N2 Si2 C36 103.2(2) . . ?
N2 Si2 C39 108.82(19) . . ?
C33 Si2 C36 112.9(3) . . ?
C33 Si2 C39 108.2(2) . . ?
C36 Si2 C39 108.0(3) . . ?
N2 Si2A C33A 114.6(10) . . ?
N2 Si2A C36A 105.3(8) . . ?
N2 Si2A C39A 112.0(7) . . ?
C36A Si2A C33A 108.5(11) . . ?
C36A Si2A C39A 109.3(11) . . ?
C39A Si2A C33A 107.0(9) . . ?
O1 Al1 I1 107.31(8) . . ?
N1 Al1 I1 116.88(11) . . ?
N1 Al1 O1 88.16(11) . . ?
N1 Al1 N2 130.18(14) . . ?
N2 Al1 I1 111.61(9) . . ?
N2 Al1 O1 88.06(11) . . ?
C1 O1 Al1 110.66(18) . . ?
C1 O1 C13 110.1(2) . . ?
C13 O1 Al1 110.77(17) . . ?
Si1 N1 Al1 130.1(2) . . ?
Si1A N1 Al1 129.3(3) . . ?
C2 N1 Si1 116.5(3) . . ?
C2 N1 Si1A 121.7(3) . . ?
C2 N1 Al1 108.5(2) . . ?
Si2 N2 Al1 125.00(18) . . ?
Si2A N2 Al1 131.1(3) . . ?
C12 N2 Si2 124.1(2) . . ?
C12 N2 Si2A 118.9(3) . . ?
C12 N2 Al1 109.8(2) . . ?
C2 C1 O1 113.3(3) . . ?
C6 C1 O1 117.8(3) . . ?
C6 C1 C2 128.4(3) . . ?
C1 C2 N1 117.8(3) . . ?
C1 C2 C3 113.4(3) . . ?
C3 C2 N1 128.7(3) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 C2 122.4(3) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 C14 119.7(3) . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 C14 120.4(3) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.3(3) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 115.6(3) . . ?
C1 C6 C7 117.4(2) . . ?
C5 C6 C7 127.0(3) . . ?
C6 C7 C8 105.2(2) . . ?
C6 C7 C18 109.5(3) . . ?
C8 C7 C18 109.3(2) . . ?
C19 C7 C6 111.8(2) . . ?
C19 C7 C8 111.9(3) . . ?
C19 C7 C18 109.1(3) . . ?
C9 C8 C7 126.8(3) . . ?
C13 C8 C7 116.9(3) . . ?
C13 C8 C9 116.0(3) . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C20 119.7(3) . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 C20 120.7(3) . . ?
C10 C11 H11 118.6 . . ?
C10 C11 C12 122.8(3) . . ?
C12 C11 H11 118.6 . . ?
N2 C12 C11 129.3(3) . . ?
C13 C12 N2 117.7(3) . . ?
C13 C12 C11 113.0(3) . . ?
C8 C13 O1 118.2(3) . . ?
C8 C13 C12 127.6(3) . . ?
C12 C13 O1 113.6(3) . . ?
C4 C14 C15 107.5(3) . . ?
C4 C14 C16A 108.1(4) . . ?
C15A C14 C4 113.4(4) . . ?
C15A C14 C16A 105.5(6) . . ?
C16 C14 C4 109.7(4) . . ?
C16 C14 C15 109.5(5) . . ?
C16 C14 C17 112.7(5) . . ?
C17 C14 C4 112.6(3) . . ?
C17 C14 C15 104.5(5) . . ?
C17A C14 C4 110.1(4) . . ?
C17A C14 C15A 111.1(5) . . ?
C17A C14 C16A 108.3(6) . . ?
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 C15A H15D 109.5 . . ?
C14 C15A H15E 109.5 . . ?
C14 C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 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 C16A H16D 109.5 . . ?
C14 C16A H16E 109.5 . . ?
C14 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 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 . . ?
C14 C17A H17D 109.5 . . ?
C14 C17A H17E 109.5 . . ?
C14 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 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 . . ?
C10 C20 C21 107.6(4) . . ?
C10 C20 C23A 106.7(5) . . ?
C21A C20 C10 107.7(5) . . ?
C21A C20 C22A 114.5(9) . . ?
C21A C20 C23A 107.9(8) . . ?
C22 C20 C10 110.7(5) . . ?
C22 C20 C21 108.2(8) . . ?
C22A C20 C10 112.4(5) . . ?
C22A C20 C23A 107.3(8) . . ?
C23 C20 C10 115.3(5) . . ?
C23 C20 C21 105.2(7) . . ?
C23 C20 C22 109.5(7) . . ?
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 C21A H21D 109.5 . . ?
C20 C21A H21E 109.5 . . ?
C20 C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 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 C22A H22D 109.5 . . ?
C20 C22A H22E 109.5 . . ?
C20 C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 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 . . ?
C20 C23A H23D 109.5 . . ?
C20 C23A H23E 109.5 . . ?
C20 C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
Si1 C24 H24 105.4 . . ?
C25 C24 Si1 116.2(7) . . ?
C25 C24 H24 105.4 . . ?
C25 C24 C26 109.9(6) . . ?
C26 C24 Si1 113.6(6) . . ?
C26 C24 H24 105.4 . . ?
Si1A C24A H24A 105.9 . . ?
C25A C24A Si1A 115.4(9) . . ?
C25A C24A H24A 105.9 . . ?
C25A C24A C26A 109.8(7) . . ?
C26A C24A Si1A 113.1(9) . . ?
C26A C24A H24A 105.9 . . ?
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 . . ?
C24A C25A H25D 109.5 . . ?
C24A C25A H25E 109.5 . . ?
C24A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 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 . . ?
C24A C26A H26D 109.5 . . ?
C24A C26A H26E 109.5 . . ?
C24A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
Si1 C27 H27 105.2 . . ?
C28 C27 Si1 114.4(6) . . ?
C28 C27 H27 105.2 . . ?
C29 C27 Si1 116.3(6) . . ?
C29 C27 H27 105.2 . . ?
C29 C27 C28 109.3(5) . . ?
Si1A C27A H27A 106.6 . . ?
C28A C27A Si1A 112.9(8) . . ?
C28A C27A H27A 106.6 . . ?
C28A C27A C29A 110.6(7) . . ?
C29A C27A Si1A 112.9(8) . . ?
C29A C27A H27A 106.6 . . ?
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 . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 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 . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29E 109.5 . . ?
C27A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
Si1 C30 H30 105.7 . . ?
C31 C30 Si1 115.5(5) . . ?
C31 C30 H30 105.7 . . ?
C31 C30 C32 109.8(5) . . ?
C32 C30 Si1 113.6(5) . . ?
C32 C30 H30 105.7 . . ?
Si1A C30A H30A 105.7 . . ?
C31A C30A Si1A 113.9(9) . . ?
C31A C30A H30A 105.7 . . ?
C32A C30A Si1A 114.6(9) . . ?
C32A C30A H30A 105.7 . . ?
C32A C30A C31A 110.3(7) . . ?
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 . . ?
C30A C31A H31D 109.5 . . ?
C30A C31A H31E 109.5 . . ?
C30A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 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 . . ?
C30A C32A H32D 109.5 . . ?
C30A C32A H32E 109.5 . . ?
C30A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
Si2 C33 H33 107.0 . . ?
C34 C33 Si2 115.7(4) . . ?
C34 C33 H33 107.0 . . ?
C34 C33 C35 110.6(4) . . ?
C35 C33 Si2 109.2(4) . . ?
C35 C33 H33 107.0 . . ?
Si2A C33A H33A 101.6 . . ?
C34A C33A Si2A 112.3(14) . . ?
C34A C33A H33A 101.6 . . ?
C35A C33A Si2A 126(2) . . ?
C35A C33A H33A 101.6 . . ?
C35A C33A C34A 109.8(8) . . ?
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 . . ?
C33A C34A H34D 109.5 . . ?
C33A C34A H34E 109.5 . . ?
C33A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 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 . . ?
C33A C35A H35D 109.5 . . ?
C33A C35A H35E 109.5 . . ?
C33A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
Si2 C36 H36 106.8 . . ?
C37 C36 Si2 112.8(4) . . ?
C37 C36 H36 106.8 . . ?
C37 C36 C38 109.0(4) . . ?
C38 C36 Si2 114.3(5) . . ?
C38 C36 H36 106.8 . . ?
Si2A C36A H36A 103.9 . . ?
C37A C36A Si2A 117.2(16) . . ?
C37A C36A H36A 103.9 . . ?
C37A C36A C38A 110.8(8) . . ?
C38A C36A Si2A 115.3(17) . . ?
C38A C36A H36A 103.9 . . ?
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 . . ?
C36A C37A H37D 109.5 . . ?
C36A C37A H37E 109.5 . . ?
C36A C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 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 . . ?
C36A C38A H38D 109.5 . . ?
C36A C38A H38E 109.5 . . ?
C36A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
Si2 C39 H39 107.1 . . ?
C40 C39 Si2 110.4(3) . . ?
C40 C39 H39 107.1 . . ?
C41 C39 Si2 114.5(4) . . ?
C41 C39 H39 107.1 . . ?
C41 C39 C40 110.2(4) . . ?
Si2A C39A H39A 106.1 . . ?
C40A C39A Si2A 114.5(14) . . ?
C40A C39A H39A 106.1 . . ?
C40A C39A C41A 109.3(8) . . ?
C41A C39A Si2A 114.2(13) . . ?
C41A C39A H39A 106.1 . . ?
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 . . ?
C39A C40A H40D 109.5 . . ?
C39A C40A H40E 109.5 . . ?
C39A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 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 . . ?
C39A C41A H41D 109.5 . . ?
C39A C41A H41E 109.5 . . ?
C39A C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C43 C42 H42 119.5 . . ?
C43 C42 C44 120.9(4) . 2_666 ?
C44 C42 H42 119.5 2_666 . ?
C42 C43 H43 120.5 . . ?
C42 C43 C44 119.1(5) . . ?
C44 C43 H43 120.5 . . ?
C42 C44 C43 120.0(5) 2_666 . ?
C42 C44 H44 120.0 2_666 . ?
C43 C44 H44 120.0 . . ?
C46 C45 H45 120.5 . . ?
C46 C45 C47 119.0(6) . 2_657 ?
C47 C45 H45 120.5 2_657 . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.4(5) . . ?
C47 C46 H46 119.8 . . ?
C45 C47 H47 119.7 2_657 . ?
C46 C47 C45 120.6(5) . 2_657 ?
C46 C47 H47 119.7 . . ?

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
I1 Al1 O1 C1 -127.18(17) . . . . ?
I1 Al1 O1 C13 110.46(16) . . . . ?
I1 Al1 N1 Si1 -33.9(4) . . . . ?
I1 Al1 N1 Si1A -51.8(5) . . . . ?
I1 Al1 N1 C2 119.8(2) . . . . ?
I1 Al1 N2 Si2 86.18(19) . . . . ?
I1 Al1 N2 Si2A 69.2(4) . . . . ?
I1 Al1 N2 C12 -105.32(19) . . . . ?
Si1 N1 C2 C1 146.3(3) . . . . ?
Si1 N1 C2 C3 -35.2(5) . . . . ?
Si1A N1 C2 C1 161.0(5) . . . . ?
Si1A N1 C2 C3 -20.5(7) . . . . ?
Si2 N2 C12 C11 -12.6(5) . . . . ?
Si2 N2 C12 C13 165.5(2) . . . . ?
Si2A N2 C12 C11 3.5(6) . . . . ?
Si2A N2 C12 C13 -178.4(4) . . . . ?
Al1 O1 C1 C2 5.3(3) . . . . ?
Al1 O1 C1 C6 -167.3(2) . . . . ?
Al1 O1 C13 C8 172.2(2) . . . . ?
Al1 O1 C13 C12 0.2(3) . . . . ?
Al1 N1 C2 C1 -11.5(4) . . . . ?
Al1 N1 C2 C3 167.1(3) . . . . ?
Al1 N2 C12 C11 178.7(3) . . . . ?
Al1 N2 C12 C13 -3.1(3) . . . . ?
O1 Al1 N1 Si1 -142.4(4) . . . . ?
O1 Al1 N1 Si1A -160.3(5) . . . . ?
O1 Al1 N1 C2 11.3(2) . . . . ?
O1 Al1 N2 Si2 -165.95(19) . . . . ?
O1 Al1 N2 Si2A 177.1(4) . . . . ?
O1 Al1 N2 C12 2.6(2) . . . . ?
O1 C1 C2 N1 4.2(4) . . . . ?
O1 C1 C2 C3 -174.6(3) . . . . ?
O1 C1 C6 C5 174.7(2) . . . . ?
O1 C1 C6 C7 -3.4(4) . . . . ?
N1 Si1 C24 C25 92.7(7) . . . . ?
N1 Si1 C24 C26 -36.2(7) . . . . ?
N1 Si1 C30 C31 37.2(7) . . . . ?
N1 Si1 C30 C32 165.4(5) . . . . ?
N1 Si1A C24A C25A 92.0(9) . . . . ?
N1 Si1A C24A C26A -35.6(10) . . . . ?
N1 Al1 O1 C1 -9.6(2) . . . . ?
N1 Al1 O1 C13 -131.9(2) . . . . ?
N1 Al1 N2 Si2 -80.0(2) . . . . ?
N1 Al1 N2 Si2A -97.0(4) . . . . ?
N1 Al1 N2 C12 88.5(2) . . . . ?
N1 C2 C3 C4 -177.5(3) . . . . ?
N2 Si2 C33 C34 44.3(5) . . . . ?
N2 Si2 C33 C35 169.8(4) . . . . ?
N2 Si2 C36 C37 -84.5(5) . . . . ?
N2 Si2 C36 C38 150.2(4) . . . . ?
N2 Si2A C36A C37A -157.2(15) . . . . ?
N2 Si2A C36A C38A 69.7(17) . . . . ?
N2 Si2A C39A C40A -35.1(16) . . . . ?
N2 Si2A C39A C41A -162.0(12) . . . . ?
N2 Al1 O1 C1 120.76(19) . . . . ?
N2 Al1 O1 C13 -1.59(19) . . . . ?
N2 Al1 N1 Si1 131.7(4) . . . . ?
N2 Al1 N1 Si1A 113.8(5) . . . . ?
N2 Al1 N1 C2 -74.6(3) . . . . ?
N2 C12 C13 O1 2.0(4) . . . . ?
N2 C12 C13 C8 -169.1(3) . . . . ?
C1 O1 C13 C8 49.5(3) . . . . ?
C1 O1 C13 C12 -122.5(3) . . . . ?
C1 C2 C3 C4 1.1(5) . . . . ?
C1 C6 C7 C8 44.0(3) . . . . ?
C1 C6 C7 C18 -73.2(3) . . . . ?
C1 C6 C7 C19 165.7(3) . . . . ?
C2 C1 C6 C5 3.5(5) . . . . ?
C2 C1 C6 C7 -174.7(3) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C2 C3 C4 C14 178.0(3) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C3 C4 C14 C15 -123.0(4) . . . . ?
C3 C4 C14 C15A 177.4(5) . . . . ?
C3 C4 C14 C16 118.1(5) . . . . ?
C3 C4 C14 C16A 60.8(6) . . . . ?
C3 C4 C14 C17 -8.4(5) . . . . ?
C3 C4 C14 C17A -57.4(6) . . . . ?
C4 C5 C6 C1 -2.0(4) . . . . ?
C4 C5 C6 C7 175.9(3) . . . . ?
C5 C4 C14 C15 55.2(5) . . . . ?
C5 C4 C14 C15A -4.4(6) . . . . ?
C5 C4 C14 C16 -63.8(5) . . . . ?
C5 C4 C14 C16A -121.1(5) . . . . ?
C5 C4 C14 C17 169.8(4) . . . . ?
C5 C4 C14 C17A 120.8(5) . . . . ?
C5 C6 C7 C8 -133.9(3) . . . . ?
C5 C6 C7 C18 108.8(3) . . . . ?
C5 C6 C7 C19 -12.2(4) . . . . ?
C6 C1 C2 N1 175.8(3) . . . . ?
C6 C1 C2 C3 -3.0(5) . . . . ?
C6 C7 C8 C9 134.5(3) . . . . ?
C6 C7 C8 C13 -39.3(3) . . . . ?
C7 C8 C9 C10 -171.3(3) . . . . ?
C7 C8 C13 O1 -5.3(4) . . . . ?
C7 C8 C13 C12 165.4(3) . . . . ?
C8 C9 C10 C11 2.5(5) . . . . ?
C8 C9 C10 C20 -176.8(3) . . . . ?
C9 C8 C13 O1 -179.8(2) . . . . ?
C9 C8 C13 C12 -9.1(5) . . . . ?
C9 C10 C11 C12 -2.1(5) . . . . ?
C9 C10 C20 C21 67.5(6) . . . . ?
C9 C10 C20 C21A 111.2(8) . . . . ?
C9 C10 C20 C22 -50.5(8) . . . . ?
C9 C10 C20 C22A -15.8(8) . . . . ?
C9 C10 C20 C23 -175.5(7) . . . . ?
C9 C10 C20 C23A -133.2(6) . . . . ?
C10 C11 C12 N2 175.0(3) . . . . ?
C10 C11 C12 C13 -3.2(5) . . . . ?
C11 C10 C20 C21 -111.8(6) . . . . ?
C11 C10 C20 C21A -68.1(8) . . . . ?
C11 C10 C20 C22 130.2(7) . . . . ?
C11 C10 C20 C22A 164.9(7) . . . . ?
C11 C10 C20 C23 5.2(8) . . . . ?
C11 C10 C20 C23A 47.5(7) . . . . ?
C11 C12 C13 O1 -179.6(3) . . . . ?
C11 C12 C13 C8 9.3(4) . . . . ?
C13 O1 C1 C2 128.1(3) . . . . ?
C13 O1 C1 C6 -44.5(3) . . . . ?
C13 C8 C9 C10 2.6(4) . . . . ?
C14 C4 C5 C6 -177.6(3) . . . . ?
C18 C7 C8 C9 -108.0(4) . . . . ?
C18 C7 C8 C13 78.1(3) . . . . ?
C19 C7 C8 C9 13.0(4) . . . . ?
C19 C7 C8 C13 -160.9(3) . . . . ?
C20 C10 C11 C12 177.2(3) . . . . ?
C24 Si1 N1 Al1 94.7(5) . . . . ?
C24 Si1 N1 C2 -57.3(4) . . . . ?
C24 Si1 C30 C31 161.9(6) . . . . ?
C24 Si1 C30 C32 -69.9(7) . . . . ?
C24A Si1A N1 Al1 106.7(6) . . . . ?
C24A Si1A N1 C2 -63.9(6) . . . . ?
C27 Si1 N1 Al1 -21.4(5) . . . . ?
C27 Si1 N1 C2 -173.4(3) . . . . ?
C27 Si1 C24 C25 -152.4(7) . . . . ?
C27 Si1 C24 C26 78.7(7) . . . . ?
C27 Si1 C30 C31 -80.5(7) . . . . ?
C27 Si1 C30 C32 47.7(7) . . . . ?
C27A Si1A N1 Al1 -8.4(7) . . . . ?
C27A Si1A N1 C2 -179.0(5) . . . . ?
C27A Si1A C24A C25A -152.7(9) . . . . ?
C27A Si1A C24A C26A 79.7(10) . . . . ?
C30 Si1 N1 Al1 -143.4(4) . . . . ?
C30 Si1 N1 C2 64.6(4) . . . . ?
C30 Si1 C24 C25 -31.4(7) . . . . ?
C30 Si1 C24 C26 -160.3(6) . . . . ?
C30A Si1A N1 Al1 -134.6(5) . . . . ?
C30A Si1A N1 C2 54.7(7) . . . . ?
C30A Si1A C24A C25A -31.7(11) . . . . ?
C30A Si1A C24A C26A -159.3(9) . . . . ?
C33 Si2 N2 Al1 -147.0(2) . . . . ?
C33 Si2 N2 C12 46.1(4) . . . . ?
C33 Si2 C36 C37 40.8(5) . . . . ?
C33 Si2 C36 C38 -84.5(5) . . . . ?
C33A Si2A N2 Al1 -108.3(9) . . . . ?
C33A Si2A N2 C12 65.8(9) . . . . ?
C33A Si2A C36A C37A -34(2) . . . . ?
C33A Si2A C36A C38A -167.1(16) . . . . ?
C33A Si2A C39A C40A -161.5(16) . . . . ?
C33A Si2A C39A C41A 71.6(17) . . . . ?
C36 Si2 N2 Al1 -23.3(3) . . . . ?
C36 Si2 N2 C12 169.8(3) . . . . ?
C36 Si2 C33 C34 -74.1(5) . . . . ?
C36 Si2 C33 C35 51.5(5) . . . . ?
C36A Si2A N2 Al1 10.9(10) . . . . ?
C36A Si2A N2 C12 -175.0(8) . . . . ?
C36A Si2A C39A C40A 81.2(16) . . . . ?
C36A Si2A C39A C41A -45.7(17) . . . . ?
C39 Si2 N2 Al1 91.2(3) . . . . ?
C39 Si2 N2 C12 -75.7(3) . . . . ?
C39 Si2 C33 C34 166.4(4) . . . . ?
C39 Si2 C33 C35 -68.0(5) . . . . ?
C39 Si2 C36 C37 160.4(4) . . . . ?
C39 Si2 C36 C38 35.1(5) . . . . ?
C39A Si2A N2 Al1 129.6(7) . . . . ?
C39A Si2A N2 C12 -56.3(9) . . . . ?
C39A Si2A C36A C37A 82.3(18) . . . . ?
C39A Si2A C36A C38A -50.8(19) . . . . ?
C42 C43 C44 C42 0.1(9) . . . 2_666 ?
C44 C42 C43 C44 -0.1(9) 2_666 . . . ?
C45 C46 C47 C45 -0.3(10) . . . 2_657 ?
C47 C45 C46 C47 0.2(9) 2_657 . . . ?

_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
;
####################################################################### 
# 
# 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_(tBuNON)AlI
_database_code_depnum_ccdc_archive 'CCDC 2359912'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;Australian National University
Australia
;
_audit_update_record             
;
2024-06-02 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_audit_creation_date             2024-06-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H46 Al I N2 O'
_chemical_formula_sum            'C31 H46 Al I N2 O'
_chemical_formula_weight         616.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.8403(8)
_cell_length_b                   18.5282(9)
_cell_length_c                   12.5670(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.509(6)
_cell_angle_gamma                90
_cell_volume                     3133.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6538
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      29.5670
_cell_measurement_theta_min      3.7560
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.882
_exptl_absorpt_coefficient_mu    1.074
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.74a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.845
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21260
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.582
_diffrn_reflns_theta_min         2.258
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 5.1872
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  14.00   1.00  110.00    --  -14.95 -77.00 -30.00   43
  2  ω    -20.00  84.00   1.00  110.00    --   15.27  19.00 120.00  104
  3  ω    -58.00  21.00   1.00  110.00    --   15.27 -37.00 -60.00   79
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6283
_reflns_number_total             8871
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.74a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.74a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.74a (Rigaku OD, 2022)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         8871
_refine_ls_number_restraints     123
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0475
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0368P)²+1.6745P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.1019
_refine_special_details          ?
_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. Restrained distances
 C23A-C20 = C22-C20 = C22A-C20 = C23-C20 = C21A-C20 = C21-C20
 1.53 with sigma of 0.008
 C15A-C14 = C15-C14 = C17A-C14 = C17-C14 = C16A-C14 = C16-C14
 1.53 with sigma of 0.008
 C15A-C16A = C16A-C17A = C17A-C15A
 2.5 with sigma of 0.008
3. Uiso/Uaniso restraints and constraints
C20 \\sim C21 \\sim C21A \\sim C22 \\sim C22A \\sim C23 \\sim C23A: within 2A
with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C14 \\sim C15 \\sim C16 \\sim C17: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
C14 \\sim C15A \\sim C16A \\sim C17A: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
4. Others
 Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22A)=Sof(H22D)=Sof(H22E)=
 Sof(H22F)=Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=1-FVAR(1)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(1)
 Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16A)=Sof(H16D)=Sof(H16E)=
 Sof(H16F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(2)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C11(H11)
5.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C15A(H15D,H15E,H15F), C16(H16A,H16B,H16C), C16A(H16D,
 H16E,H16F), C17(H17A,H17B,H17C), C17A(H17D,H17E,H17F), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C21A(H21D,H21E,H21F), C22(H22A,H22B,
 H22C), C22A(H22D,H22E,H22F), C23(H23A,H23B,H23C), C23A(H23D,H23E,H23F),
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.21845(2) 0.59165(2) 0.25605(2) 0.03169(7) Uani 1 1 d . . . . .
Al1 Al 0.25868(6) 0.64690(4) 0.44470(7) 0.01756(17) Uani 1 1 d . . . . .
O1 O 0.33282(13) 0.58015(9) 0.54147(14) 0.0150(4) Uani 1 1 d . . . . .
N1 N 0.15957(17) 0.63561(12) 0.52055(18) 0.0196(5) Uani 1 1 d . . . . .
N2 N 0.37230(17) 0.70288(11) 0.46990(18) 0.0172(5) Uani 1 1 d . . . . .
C1 C 0.2830(2) 0.55758(13) 0.6227(2) 0.0165(5) Uani 1 1 d . . . . .
C2 C 0.1886(2) 0.58744(13) 0.6086(2) 0.0166(5) Uani 1 1 d . . . . .
C3 C 0.1388(2) 0.56561(15) 0.6888(2) 0.0205(6) Uani 1 1 d . . . . .
H3 H 0.072256 0.580822 0.683201 0.025 Uiso 1 1 calc R U . . .
C4 C 0.1853(2) 0.52205(15) 0.7766(2) 0.0219(6) Uani 1 1 d . . . . .
C5 C 0.2827(2) 0.49842(14) 0.7871(2) 0.0218(6) Uani 1 1 d . . . . .
H5 H 0.313785 0.469600 0.847995 0.026 Uiso 1 1 calc R U . . .
C6 C 0.3350(2) 0.51699(13) 0.7082(2) 0.0178(6) Uani 1 1 d . . . . .
C7 C 0.4436(2) 0.49858(14) 0.7104(2) 0.0194(6) Uani 1 1 d . . . . .
C8 C 0.4894(2) 0.56576(14) 0.6699(2) 0.0165(5) Uani 1 1 d . . . . .
C9 C 0.5848(2) 0.59197(15) 0.7102(2) 0.0212(6) Uani 1 1 d . . . . .
H9 H 0.629542 0.566531 0.766595 0.025 Uiso 1 1 calc R U . . .
C10 C 0.6157(2) 0.65599(15) 0.6680(2) 0.0224(6) Uani 1 1 d . . . . .
C11 C 0.5496(2) 0.69443(14) 0.5867(2) 0.0200(6) Uani 1 1 d . . . . .
H11 H 0.571541 0.737545 0.558845 0.024 Uiso 1 1 calc R U . . .
C12 C 0.4518(2) 0.67110(13) 0.5451(2) 0.0157(5) Uani 1 1 d . . . . .
C13 C 0.43059(19) 0.60482(13) 0.5872(2) 0.0152(5) Uani 1 1 d . . . . .
C14 C 0.1301(2) 0.50094(16) 0.8660(2) 0.0285(7) Uani 1 1 d D U . . .
C15 C 0.0278(3) 0.5371(3) 0.8473(4) 0.0475(12) Uani 0.854(4) 1 d D U P A 1
H15A H 0.035801 0.589657 0.847323 0.071 Uiso 0.854(4) 1 calc R U P A 1
H15B H -0.004205 0.523160 0.906092 0.071 Uiso 0.854(4) 1 calc R U P A 1
H15C H -0.013602 0.521595 0.776749 0.071 Uiso 0.854(4) 1 calc R U P A 1
C15A C 0.0394(10) 0.4540(8) 0.8229(16) 0.042(4) Uiso 0.146(4) 1 d D U P A 2
H15D H -0.001380 0.475583 0.756214 0.062 Uiso 0.146(4) 1 calc R U P A 2
H15E H 0.000343 0.450291 0.878406 0.062 Uiso 0.146(4) 1 calc R U P A 2
H15F H 0.060817 0.405675 0.806236 0.062 Uiso 0.146(4) 1 calc R U P A 2
C16 C 0.1131(4) 0.41888(19) 0.8622(3) 0.0418(12) Uani 0.854(4) 1 d D U P A 1
H16A H 0.073034 0.405220 0.789932 0.063 Uiso 0.854(4) 1 calc R U P A 1
H16B H 0.078024 0.405110 0.918448 0.063 Uiso 0.854(4) 1 calc R U P A 1
H16C H 0.177271 0.393997 0.875769 0.063 Uiso 0.854(4) 1 calc R U P A 1
C16A C 0.1985(12) 0.4632(9) 0.9662(11) 0.032(4) Uiso 0.146(4) 1 d D U P A 2
H16D H 0.213317 0.414007 0.945966 0.048 Uiso 0.146(4) 1 calc R U P A 2
H16E H 0.164739 0.461248 1.026525 0.048 Uiso 0.146(4) 1 calc R U P A 2
H16F H 0.260561 0.490413 0.989220 0.048 Uiso 0.146(4) 1 calc R U P A 2
C17 C 0.1915(3) 0.5219(3) 0.9770(3) 0.0437(12) Uani 0.854(4) 1 d D U P A 1
H17A H 0.255232 0.496379 0.991241 0.066 Uiso 0.854(4) 1 calc R U P A 1
H17B H 0.155847 0.508984 1.033084 0.066 Uiso 0.854(4) 1 calc R U P A 1
H17C H 0.203401 0.574113 0.978963 0.066 Uiso 0.854(4) 1 calc R U P A 1
C17A C 0.0954(13) 0.5725(6) 0.9102(15) 0.031(4) Uiso 0.146(4) 1 d D U P A 2
H17D H 0.152953 0.597711 0.954982 0.047 Uiso 0.146(4) 1 calc R U P A 2
H17E H 0.047876 0.561615 0.954844 0.047 Uiso 0.146(4) 1 calc R U P A 2
H17F H 0.063418 0.603279 0.848541 0.047 Uiso 0.146(4) 1 calc R U P A 2
C18 C 0.5007(2) 0.47584(17) 0.8236(3) 0.0299(7) Uani 1 1 d . . . . .
H18A H 0.501181 0.515594 0.875211 0.045 Uiso 1 1 calc R U . . .
H18B H 0.569074 0.463645 0.821512 0.045 Uiso 1 1 calc R U . . .
H18C H 0.468581 0.433587 0.847350 0.045 Uiso 1 1 calc R U . . .
C19 C 0.4452(2) 0.43563(15) 0.6294(3) 0.0281(7) Uani 1 1 d . . . . .
H19A H 0.412232 0.393357 0.651821 0.042 Uiso 1 1 calc R U . . .
H19B H 0.514140 0.423480 0.629714 0.042 Uiso 1 1 calc R U . . .
H19C H 0.410126 0.450285 0.555536 0.042 Uiso 1 1 calc R U . . .
C20 C 0.7216(2) 0.68468(17) 0.7108(3) 0.0360(8) Uani 1 1 d D U . . .
C21 C 0.7776(5) 0.6443(3) 0.8122(5) 0.0546(17) Uani 0.647(5) 1 d D U P B 1
H21A H 0.739778 0.646644 0.868995 0.082 Uiso 0.647(5) 1 calc R U P B 1
H21B H 0.842942 0.666622 0.839460 0.082 Uiso 0.647(5) 1 calc R U P B 1
H21C H 0.786197 0.593789 0.793340 0.082 Uiso 0.647(5) 1 calc R U P B 1
C21A C 0.7461(10) 0.6913(8) 0.8355(6) 0.065(3) Uani 0.353(5) 1 d D U P B 2
H21D H 0.710553 0.732710 0.856462 0.097 Uiso 0.353(5) 1 calc R U P B 2
H21E H 0.817817 0.698330 0.862765 0.097 Uiso 0.353(5) 1 calc R U P B 2
H21F H 0.725677 0.647164 0.867179 0.097 Uiso 0.353(5) 1 calc R U P B 2
C22 C 0.7758(5) 0.6803(5) 0.6204(6) 0.0739(19) Uani 0.647(5) 1 d D U P B 1
H22A H 0.777547 0.630077 0.596661 0.111 Uiso 0.647(5) 1 calc R U P B 1
H22B H 0.843827 0.698136 0.647032 0.111 Uiso 0.647(5) 1 calc R U P B 1
H22C H 0.741311 0.709988 0.558532 0.111 Uiso 0.647(5) 1 calc R U P B 1
C22A C 0.7430(8) 0.7566(5) 0.6634(12) 0.056(2) Uani 0.353(5) 1 d D U P B 2
H22D H 0.749132 0.749617 0.587967 0.084 Uiso 0.353(5) 1 calc R U P B 2
H22E H 0.805138 0.776428 0.707529 0.084 Uiso 0.353(5) 1 calc R U P B 2
H22F H 0.688409 0.790182 0.664059 0.084 Uiso 0.353(5) 1 calc R U P B 2
C23 C 0.7170(4) 0.7635(3) 0.7475(6) 0.0530(16) Uani 0.647(5) 1 d D U P B 1
H23A H 0.685385 0.793235 0.684468 0.080 Uiso 0.647(5) 1 calc R U P B 1
H23B H 0.784440 0.781218 0.778151 0.080 Uiso 0.647(5) 1 calc R U P B 1
H23C H 0.678081 0.766297 0.803327 0.080 Uiso 0.647(5) 1 calc R U P B 1
C23A C 0.7950(7) 0.6304(6) 0.6814(12) 0.058(2) Uani 0.353(5) 1 d D U P B 2
H23D H 0.789495 0.584223 0.717487 0.087 Uiso 0.353(5) 1 calc R U P B 2
H23E H 0.862870 0.649014 0.706074 0.087 Uiso 0.353(5) 1 calc R U P B 2
H23F H 0.779599 0.623405 0.601949 0.087 Uiso 0.353(5) 1 calc R U P B 2
C24 C 0.0591(2) 0.66947(16) 0.4966(3) 0.0258(6) Uani 1 1 d . . . . .
C25 C -0.0233(2) 0.61225(18) 0.4693(3) 0.0338(7) Uani 1 1 d . . . . .
H25A H -0.011566 0.580831 0.410882 0.051 Uiso 1 1 calc R U . . .
H25B H -0.087843 0.636132 0.445083 0.051 Uiso 1 1 calc R U . . .
H25C H -0.022920 0.583285 0.534672 0.051 Uiso 1 1 calc R U . . .
C26 C 0.0470(2) 0.71934(17) 0.5890(3) 0.0353(8) Uani 1 1 d . . . . .
H26A H 0.049043 0.690813 0.655198 0.053 Uiso 1 1 calc R U . . .
H26B H -0.016877 0.744510 0.567770 0.053 Uiso 1 1 calc R U . . .
H26C H 0.101091 0.754757 0.603610 0.053 Uiso 1 1 calc R U . . .
C27 C 0.0513(3) 0.71622(19) 0.3945(3) 0.0394(9) Uani 1 1 d . . . . .
H27A H 0.100935 0.754859 0.410408 0.059 Uiso 1 1 calc R U . . .
H27B H -0.015322 0.737384 0.373149 0.059 Uiso 1 1 calc R U . . .
H27C H 0.063290 0.686329 0.334518 0.059 Uiso 1 1 calc R U . . .
C28 C 0.3860(2) 0.77162(14) 0.4131(2) 0.0228(6) Uani 1 1 d . . . . .
C29 C 0.2868(3) 0.79219(17) 0.3407(3) 0.0379(8) Uani 1 1 d . . . . .
H29A H 0.263513 0.753469 0.287849 0.057 Uiso 1 1 calc R U . . .
H29B H 0.293899 0.836881 0.301519 0.057 Uiso 1 1 calc R U . . .
H29C H 0.238646 0.799601 0.385766 0.057 Uiso 1 1 calc R U . . .
C30 C 0.4596(3) 0.76131(17) 0.3404(3) 0.0367(8) Uani 1 1 d . . . . .
H30A H 0.524285 0.746750 0.385595 0.055 Uiso 1 1 calc R U . . .
H30B H 0.466685 0.806786 0.303121 0.055 Uiso 1 1 calc R U . . .
H30C H 0.434783 0.723807 0.285846 0.055 Uiso 1 1 calc R U . . .
C31 C 0.4172(3) 0.83319(16) 0.4954(3) 0.0358(8) Uani 1 1 d . . . . .
H31A H 0.371473 0.835522 0.544191 0.054 Uiso 1 1 calc R U . . .
H31B H 0.415345 0.878987 0.455966 0.054 Uiso 1 1 calc R U . . .
H31C H 0.484871 0.824426 0.538679 0.054 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Al1 2.5223(8) . ?
Al1 O1 1.8649(19) . ?
Al1 N1 1.856(2) . ?
Al1 N2 1.848(2) . ?
O1 C1 1.422(3) . ?
O1 C13 1.417(3) . ?
N1 C2 1.405(3) . ?
N1 C24 1.491(4) . ?
N2 C12 1.401(3) . ?
N2 C28 1.493(3) . ?
C1 C2 1.392(4) . ?
C1 C6 1.369(4) . ?
C2 C3 1.407(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(4) . ?
C4 C5 1.395(4) . ?
C4 C14 1.548(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(4) . ?
C6 C7 1.534(4) . ?
C7 C8 1.537(4) . ?
C7 C18 1.517(4) . ?
C7 C19 1.552(4) . ?
C8 C9 1.387(4) . ?
C8 C13 1.368(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.406(4) . ?
C10 C11 1.397(4) . ?
C10 C20 1.533(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.400(4) . ?
C12 C13 1.395(4) . ?
C14 C15 1.535(4) . ?
C14 C15A 1.520(7) . ?
C14 C16 1.538(4) . ?
C14 C16A 1.554(7) . ?
C14 C17 1.506(4) . ?
C14 C17A 1.557(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 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 1.524(5) . ?
C20 C21A 1.529(7) . ?
C20 C22 1.503(6) . ?
C20 C22A 1.516(7) . ?
C20 C23 1.537(5) . ?
C20 C23A 1.535(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24 C25 1.536(4) . ?
C24 C26 1.524(4) . ?
C24 C27 1.531(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 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.508(4) . ?
C28 C30 1.531(4) . ?
C28 C31 1.532(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

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
O1 Al1 I1 108.11(6) . . ?
N1 Al1 I1 114.18(8) . . ?
N1 Al1 O1 87.16(9) . . ?
N2 Al1 I1 112.39(8) . . ?
N2 Al1 O1 86.79(9) . . ?
N2 Al1 N1 132.57(11) . . ?
C1 O1 Al1 112.22(16) . . ?
C13 O1 Al1 112.24(15) . . ?
C13 O1 C1 112.39(19) . . ?
C2 N1 Al1 111.51(17) . . ?
C2 N1 C24 120.5(2) . . ?
C24 N1 Al1 127.97(18) . . ?
C12 N2 Al1 112.48(17) . . ?
C12 N2 C28 120.9(2) . . ?
C28 N2 Al1 126.50(19) . . ?
C2 C1 O1 112.9(2) . . ?
C6 C1 O1 118.1(2) . . ?
C6 C1 C2 128.6(2) . . ?
N1 C2 C3 130.5(3) . . ?
C1 C2 N1 116.1(2) . . ?
C1 C2 C3 113.4(2) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(3) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C14 120.3(3) . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 C14 118.8(3) . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.3(3) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 115.2(3) . . ?
C1 C6 C7 118.0(2) . . ?
C5 C6 C7 126.7(3) . . ?
C6 C7 C8 107.0(2) . . ?
C6 C7 C19 108.6(2) . . ?
C8 C7 C19 108.7(2) . . ?
C18 C7 C6 111.8(2) . . ?
C18 C7 C8 111.8(2) . . ?
C18 C7 C19 108.8(2) . . ?
C9 C8 C7 126.5(3) . . ?
C13 C8 C7 117.5(2) . . ?
C13 C8 C9 116.0(2) . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.3(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C20 120.7(3) . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 C20 119.3(3) . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.8(3) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 N2 131.3(2) . . ?
C13 C12 N2 115.1(2) . . ?
C13 C12 C11 113.6(2) . . ?
C8 C13 O1 118.7(2) . . ?
C8 C13 C12 127.8(3) . . ?
C12 C13 O1 113.3(2) . . ?
C4 C14 C16A 113.0(8) . . ?
C4 C14 C17A 106.8(8) . . ?
C15 C14 C4 111.9(3) . . ?
C15 C14 C16 107.3(3) . . ?
C15A C14 C4 113.1(8) . . ?
C15A C14 C16A 109.1(6) . . ?
C15A C14 C17A 108.5(6) . . ?
C16 C14 C4 109.0(2) . . ?
C16A C14 C17A 106.0(6) . . ?
C17 C14 C4 109.9(3) . . ?
C17 C14 C15 109.2(3) . . ?
C17 C14 C16 109.5(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 C15A H15D 109.5 . . ?
C14 C15A H15E 109.5 . . ?
C14 C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 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 C16A H16D 109.5 . . ?
C14 C16A H16E 109.5 . . ?
C14 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 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 . . ?
C14 C17A H17D 109.5 . . ?
C14 C17A H17E 109.5 . . ?
C14 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 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 . . ?
C10 C20 C23 109.3(3) . . ?
C10 C20 C23A 108.7(5) . . ?
C21 C20 C10 112.4(3) . . ?
C21 C20 C23 105.3(4) . . ?
C21A C20 C10 110.7(5) . . ?
C21A C20 C23A 107.4(8) . . ?
C22 C20 C10 108.7(4) . . ?
C22 C20 C21 111.1(5) . . ?
C22 C20 C23 109.9(5) . . ?
C22A C20 C10 115.1(5) . . ?
C22A C20 C21A 108.4(8) . . ?
C22A C20 C23A 106.3(7) . . ?
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 C21A H21D 109.5 . . ?
C20 C21A H21E 109.5 . . ?
C20 C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 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 C22A H22D 109.5 . . ?
C20 C22A H22E 109.5 . . ?
C20 C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 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 . . ?
C20 C23A H23D 109.5 . . ?
C20 C23A H23E 109.5 . . ?
C20 C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
N1 C24 C25 111.3(2) . . ?
N1 C24 C26 111.4(3) . . ?
N1 C24 C27 106.7(2) . . ?
C26 C24 C25 112.4(3) . . ?
C26 C24 C27 107.3(3) . . ?
C27 C24 C25 107.5(3) . . ?
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 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 C28 C29 107.7(2) . . ?
N2 C28 C30 110.8(2) . . ?
N2 C28 C31 111.1(2) . . ?
C29 C28 C30 108.0(3) . . ?
C29 C28 C31 107.0(3) . . ?
C30 C28 C31 112.0(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
I1 Al1 O1 C1 -117.09(15) . . . . ?
I1 Al1 O1 C13 115.22(14) . . . . ?
I1 Al1 N1 C2 110.11(17) . . . . ?
I1 Al1 N1 C24 -68.6(2) . . . . ?
I1 Al1 N2 C12 -109.39(16) . . . . ?
I1 Al1 N2 C28 65.8(2) . . . . ?
Al1 O1 C1 C2 3.0(3) . . . . ?
Al1 O1 C1 C6 -170.56(19) . . . . ?
Al1 O1 C13 C8 171.77(18) . . . . ?
Al1 O1 C13 C12 -3.7(2) . . . . ?
Al1 N1 C2 C1 -0.2(3) . . . . ?
Al1 N1 C2 C3 177.3(2) . . . . ?
Al1 N1 C24 C25 117.5(2) . . . . ?
Al1 N1 C24 C26 -116.3(3) . . . . ?
Al1 N1 C24 C27 0.5(4) . . . . ?
Al1 N2 C12 C11 179.9(2) . . . . ?
Al1 N2 C12 C13 -0.7(3) . . . . ?
Al1 N2 C28 C29 6.6(3) . . . . ?
Al1 N2 C28 C30 -111.4(3) . . . . ?
Al1 N2 C28 C31 123.5(2) . . . . ?
O1 Al1 N1 C2 1.52(18) . . . . ?
O1 Al1 N1 C24 -177.2(2) . . . . ?
O1 Al1 N2 C12 -1.11(17) . . . . ?
O1 Al1 N2 C28 174.1(2) . . . . ?
O1 C1 C2 N1 -1.9(3) . . . . ?
O1 C1 C2 C3 -179.8(2) . . . . ?
O1 C1 C6 C5 178.1(2) . . . . ?
O1 C1 C6 C7 0.0(4) . . . . ?
N1 Al1 O1 C1 -2.55(17) . . . . ?
N1 Al1 O1 C13 -130.25(16) . . . . ?
N1 Al1 N2 C12 82.1(2) . . . . ?
N1 Al1 N2 C28 -102.8(2) . . . . ?
N1 C2 C3 C4 -173.6(3) . . . . ?
N2 Al1 O1 C1 130.39(17) . . . . ?
N2 Al1 O1 C13 2.69(16) . . . . ?
N2 Al1 N1 C2 -81.5(2) . . . . ?
N2 Al1 N1 C24 99.8(3) . . . . ?
N2 C12 C13 O1 2.9(3) . . . . ?
N2 C12 C13 C8 -172.1(2) . . . . ?
C1 O1 C13 C8 44.2(3) . . . . ?
C1 O1 C13 C12 -131.3(2) . . . . ?
C1 C2 C3 C4 4.0(4) . . . . ?
C1 C6 C7 C8 38.6(3) . . . . ?
C1 C6 C7 C18 161.3(2) . . . . ?
C1 C6 C7 C19 -78.6(3) . . . . ?
C2 N1 C24 C25 -61.2(3) . . . . ?
C2 N1 C24 C26 65.1(3) . . . . ?
C2 N1 C24 C27 -178.2(3) . . . . ?
C2 C1 C6 C5 5.7(4) . . . . ?
C2 C1 C6 C7 -172.5(3) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C2 C3 C4 C14 177.9(2) . . . . ?
C3 C4 C5 C6 -1.2(4) . . . . ?
C3 C4 C14 C15 -3.6(4) . . . . ?
C3 C4 C14 C15A 64.8(8) . . . . ?
C3 C4 C14 C16 114.9(3) . . . . ?
C3 C4 C14 C16A -170.6(7) . . . . ?
C3 C4 C14 C17 -125.1(3) . . . . ?
C3 C4 C14 C17A -54.5(8) . . . . ?
C4 C5 C6 C1 -1.1(4) . . . . ?
C4 C5 C6 C7 176.8(3) . . . . ?
C5 C4 C14 C15 174.7(3) . . . . ?
C5 C4 C14 C15A -116.9(8) . . . . ?
C5 C4 C14 C16 -66.8(4) . . . . ?
C5 C4 C14 C16A 7.7(8) . . . . ?
C5 C4 C14 C17 53.2(4) . . . . ?
C5 C4 C14 C17A 123.8(7) . . . . ?
C5 C6 C7 C8 -139.2(3) . . . . ?
C5 C6 C7 C18 -16.6(4) . . . . ?
C5 C6 C7 C19 103.5(3) . . . . ?
C6 C1 C2 N1 170.9(3) . . . . ?
C6 C1 C2 C3 -7.0(4) . . . . ?
C6 C7 C8 C9 141.3(3) . . . . ?
C6 C7 C8 C13 -37.6(3) . . . . ?
C7 C8 C9 C10 -177.5(2) . . . . ?
C7 C8 C13 O1 -2.0(3) . . . . ?
C7 C8 C13 C12 172.7(2) . . . . ?
C8 C9 C10 C11 1.4(4) . . . . ?
C8 C9 C10 C20 -179.0(2) . . . . ?
C9 C8 C13 O1 179.0(2) . . . . ?
C9 C8 C13 C12 -6.2(4) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C9 C10 C20 C21 -9.8(5) . . . . ?
C9 C10 C20 C21A -53.0(7) . . . . ?
C9 C10 C20 C22 113.6(5) . . . . ?
C9 C10 C20 C22A -176.3(7) . . . . ?
C9 C10 C20 C23 -126.4(4) . . . . ?
C9 C10 C20 C23A 64.7(7) . . . . ?
C10 C11 C12 N2 175.4(3) . . . . ?
C10 C11 C12 C13 -4.0(4) . . . . ?
C11 C10 C20 C21 169.8(4) . . . . ?
C11 C10 C20 C21A 126.6(7) . . . . ?
C11 C10 C20 C22 -66.8(5) . . . . ?
C11 C10 C20 C22A 3.3(8) . . . . ?
C11 C10 C20 C23 53.2(5) . . . . ?
C11 C10 C20 C23A -115.7(7) . . . . ?
C11 C12 C13 O1 -177.6(2) . . . . ?
C11 C12 C13 C8 7.4(4) . . . . ?
C12 N2 C28 C29 -178.6(2) . . . . ?
C12 N2 C28 C30 63.4(3) . . . . ?
C12 N2 C28 C31 -61.7(3) . . . . ?
C13 O1 C1 C2 130.6(2) . . . . ?
C13 O1 C1 C6 -42.9(3) . . . . ?
C13 C8 C9 C10 1.4(4) . . . . ?
C14 C4 C5 C6 -179.5(2) . . . . ?
C18 C7 C8 C9 18.5(4) . . . . ?
C18 C7 C8 C13 -160.3(2) . . . . ?
C19 C7 C8 C9 -101.6(3) . . . . ?
C19 C7 C8 C13 79.6(3) . . . . ?
C20 C10 C11 C12 -179.5(2) . . . . ?
C24 N1 C2 C1 178.7(2) . . . . ?
C24 N1 C2 C3 -3.8(4) . . . . ?
C28 N2 C12 C11 4.4(4) . . . . ?
C28 N2 C12 C13 -176.2(2) . . . . ?

_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
;
####################################################################### 
# 
# 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_(TIPSNON)AlFp
_database_code_depnum_ccdc_archive 'CCDC 2359914'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;Australian National University
Australia
;
_audit_update_record             
;
2024-06-02 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_audit_creation_date             2024-06-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Al Fe Si'
_chemical_oxdiff_usercomment     'from benzene-d6'
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'

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

_cell_length_a                   11.9890(2)
_cell_length_b                   15.0157(2)
_cell_length_c                   16.5211(3)
_cell_angle_alpha                96.1280(10)
_cell_angle_beta                 97.6050(10)
_cell_angle_gamma                113.366(2)
_cell_volume                     2664.49(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12249
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      77.2640
_cell_measurement_theta_min      2.7350
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.542
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9167
_reflns_number_total             10909
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       '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)'
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0564
_refine_ls_restrained_S_all      1.045
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . . .


_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 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_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_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 . . . . ?

_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
####################################################################### 
# 
# 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_(tBuNON)AlFp
_database_code_depnum_ccdc_archive 'CCDC 2359915'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;Australian National University
Australia
;
_audit_update_record             
;
2024-06-02 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_audit_creation_date             2024-06-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H51 Al Fe N2 O3, C6 H14'
_chemical_formula_sum            'C44 H65 Al Fe N2 O3'
_chemical_formula_weight         752.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C44 H65 Al1 Fe1 N2 O3'
_chemical_oxdiff_usercomment     'tol - hex'
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'
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'
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'

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

_cell_length_a                   10.4105(4)
_cell_length_b                   11.6341(5)
_cell_length_c                   18.7132(7)
_cell_angle_alpha                85.068(3)
_cell_angle_beta                 76.654(4)
_cell_angle_gamma                71.928(4)
_cell_volume                     2096.23(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6094
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      77.2980
_cell_measurement_theta_min      11.5250
_shelx_estimated_absorpt_T_max   0.876
_shelx_estimated_absorpt_T_min   0.823
_exptl_absorpt_coefficient_mu    3.385
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10687
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.089
_diffrn_reflns_theta_max         67.089
_diffrn_reflns_theta_min         2.427
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(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 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00  26.00   0.50    6.00    --  -46.45  61.00  15.00  132
  2  ω    -21.00  13.00   0.50    6.00    --   46.45 -61.00-123.00   68
  3  ω     34.00 119.00   0.50    6.00    --   46.45  61.00  15.00  170
  4  ω     18.00  62.00   0.50    6.00    --   46.45 -61.00-123.00   88
  5  ω     36.00  79.00   0.50   24.00    --  107.75 -61.00-123.00   86
  6  ω     95.00 177.00   0.50   24.00    --  107.75  61.00  15.00  164
  7  ω    -19.00  21.00   0.50    6.00    --  -46.45  38.00 150.00   80
  8  ω     -6.00  30.00   0.50    6.00    --  -46.45  19.00   0.00   72
  9  ω     -7.00  26.00   0.50    6.00    --  -46.45  19.00 -60.00   66
 10  ω    -18.00  19.00   0.50    6.00    --  -46.45  38.00 -30.00   74
 11  ω   -114.00 -31.00   0.50    6.00    --  -46.45 -61.00-123.00  166
 12  ω     47.00  79.00   0.50    6.00    --   46.45-125.00-180.00   64
 13  ω     44.00  93.00   0.50    6.00    --   46.45-125.00  90.00   98
 14  ω     37.00  87.00   0.50    6.00    --   46.45-125.00 150.00  100
 15  ω     32.00  58.00   0.50   24.00    --  107.75 -30.00  60.00   52
 16  ω     72.00 100.00   0.50   24.00    --  107.75 -77.00-150.00   56
 17  ω     52.00 107.00   0.50   24.00    --  107.75 -97.00-158.69  110
 18  ω     45.00  74.00   0.50   24.00    --  107.75 -95.00-120.00   58
 19  ω     32.00  59.00   0.50   24.00    --  107.75 -30.00 150.00   54
 20  ω    101.00 129.00   0.50   24.00    --  107.75  30.00   0.00   56
 21  ω    100.00 177.00   0.50   24.00    --  107.75  77.00 -60.00  154
 22  ω     33.00  59.00   0.50   24.00    --  107.75 -30.00 -60.00   52
 23  ω     80.00 109.00   0.50   24.00    --  107.75-111.00  59.61   58
 24  ω     36.00  70.00   0.50   24.00    --  107.75-104.00 -38.61   68
 25  ω     32.00  59.00   0.50   24.00    --  107.75 -30.00  30.00   54
 26  ω     72.00 108.00   0.50   24.00    --  107.75-104.00 -38.61   72
 27  ω     76.00 101.00   0.50   24.00    --  107.75 -95.00 150.00   50
 28  ω    145.00 178.00   0.50   24.00    --  107.75  30.00-120.00   66
 29  ω     36.00  65.00   0.50   24.00    --  107.75 -45.00 120.00   58
 30  ω    140.00 172.00   0.50   24.00    --  107.75  45.00 -90.00   64
 31  ω    150.00 177.00   0.50   24.00    --  107.75  30.00 150.00   54
 32  ω     81.00 106.00   0.50   24.00    --  107.75 -95.00-120.00   50
 33  ω     38.00  69.00   0.50   24.00    --  107.75 -95.00  60.00   62
 34  ω     71.00 105.00   0.50   24.00    --  107.75 -95.00  60.00   68
 35  ω     32.00  58.00   0.50   24.00    --  107.75 -30.00-120.00   52
 36  ω     34.00 103.00   0.50   24.00    --  107.75 -95.00 -30.00  138
 37  ω    104.00 132.00   0.50   24.00    --  107.75  30.00-120.00   56
 38  ω    100.00 144.00   0.50   24.00    --  107.75  30.00 150.00   88
 39  ω    133.00 178.00   0.50   24.00    --  107.75  30.00   0.00   90
 40  ω     32.00  59.00   0.50   24.00    --  107.75 -30.00 -30.00   54
 41  ω     95.00 129.00   0.50   24.00    --  107.75  45.00 -90.00   68
 42  ω     34.00  83.00   0.50   24.00    --  107.75 -95.00-150.00   98
 43  ω     41.00 107.00   0.50   24.00    --  107.75-103.00 150.14  132
 44  ω     40.00  74.00   0.50   24.00    --  107.75-111.00  59.61   68
 45  ω     53.00 103.00   0.50   24.00    --  107.75 -95.00   0.00  100
 46  ω    102.00 132.00   0.50   24.00    --  107.75 125.00-180.00   60
 47  ω     66.00 122.00   0.50   24.00    --  107.75 -88.00  66.80  112
 48  ω     37.00  87.00   0.50   24.00    --  107.75 -61.00  60.00  100
;
_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      -0.0017576000
_diffrn_orient_matrix_UB_12      0.1246852000
_diffrn_orient_matrix_UB_13      -0.0356946000
_diffrn_orient_matrix_UB_21      -0.1438775000
_diffrn_orient_matrix_UB_22      0.0567571000
_diffrn_orient_matrix_UB_23      0.0488546000
_diffrn_orient_matrix_UB_31      0.0686083000
_diffrn_orient_matrix_UB_32      0.0252671000
_diffrn_orient_matrix_UB_33      0.0591580000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9022
_reflns_number_total             10687
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.964
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         10687
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0953
_refine_ls_restrained_S_all      1.120
_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)+(0.0236P)²+17.8279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2351
_refine_ls_wR_factor_ref         0.2424
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.540(5)
 0.460(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C40-C39 = C41-C40 = C42-C41 = C43-C42 = C44-C43
 1.53 with sigma of 0.008
4. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C36) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5.a Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C11(H11), C9(H9), C37(H37), C38(H38), C34(H34), C36(H36),
 C35(H35)
5.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C27(H27A,H27B,
 H27C), C19(H19A,H19B,H19C), C31(H31A,H31B,H31C), C26(H26A,H26B,H26C), C25(H25A,
 H25B,H25C), C16(H16A,H16B,H16C), C15(H15A,H15B,H15C), C23(H23A,H23B,H23C),
 C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C17(H17A,H17B,H17C), C39(H39A,H39B,
 H39C), C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.40451(10) 0.67811(9) 0.87307(6) 0.0215(3) Uani 1 1 d . . . . .
Al1 Al 0.59258(19) 0.55563(16) 0.78474(10) 0.0195(4) Uani 1 1 d . . . . .
O1 O 0.6222(4) 0.3915(4) 0.8180(2) 0.0187(9) Uani 1 1 d . . . . .
O2 O 0.6085(6) 0.5987(5) 0.9627(3) 0.0430(14) Uani 1 1 d . . . . .
N1 N 0.7777(5) 0.5311(4) 0.7936(3) 0.0202(11) Uani 1 1 d . . . . .
N2 N 0.5539(6) 0.5036(5) 0.7007(3) 0.0236(12) Uani 1 1 d . . . . .
O3 O 0.4804(6) 0.8938(5) 0.8181(4) 0.0520(16) Uani 1 1 d . . . . .
C2 C 0.8306(7) 0.4223(5) 0.8283(3) 0.0209(13) Uani 1 1 d . . . . .
C1 C 0.7505(6) 0.3426(5) 0.8395(3) 0.0169(12) Uani 1 1 d . U . . .
C5 C 0.9206(6) 0.1776(6) 0.8784(3) 0.0214(13) Uani 1 1 d . . . . .
H5 H 0.953469 0.095273 0.892949 0.026 Uiso 1 1 calc R U . . .
C4 C 1.0001(7) 0.2547(6) 0.8763(3) 0.0225(13) Uani 1 1 d . . . . .
C12 C 0.5742(6) 0.3788(6) 0.7027(4) 0.0220(13) Uani 1 1 d . . . . .
C13 C 0.6085(6) 0.3159(6) 0.7666(3) 0.0201(13) Uani 1 1 d . . . . .
C6 C 0.7916(6) 0.2218(5) 0.8590(3) 0.0189(13) Uani 1 1 d . . . . .
C3 C 0.9546(6) 0.3751(6) 0.8521(3) 0.0215(13) Uani 1 1 d . . . . .
H3 H 1.010107 0.426372 0.852012 0.026 Uiso 1 1 calc R U . . .
C8 C 0.6447(6) 0.1935(5) 0.7799(3) 0.0193(13) Uani 1 1 d . . . . .
C33 C 0.4526(7) 0.8062(6) 0.8388(4) 0.0287(15) Uani 1 1 d . . . . .
C11 C 0.5669(7) 0.3028(6) 0.6504(3) 0.0219(13) Uani 1 1 d . . . . .
H11 H 0.541797 0.337317 0.605788 0.026 Uiso 1 1 calc R U . . .
C28 C 0.5081(7) 0.5778(6) 0.6380(4) 0.0258(14) Uani 1 1 d . . . . .
C9 C 0.6356(7) 0.1228(6) 0.7258(3) 0.0225(14) Uani 1 1 d . . . . .
H9 H 0.656726 0.037554 0.732420 0.027 Uiso 1 1 calc R U . . .
C32 C 0.5298(7) 0.6292(7) 0.9270(4) 0.0314(16) Uani 1 1 d . . . . .
C18 C 0.7731(7) 0.0113(6) 0.8481(4) 0.0254(14) Uani 1 1 d . . . . .
H18A H 0.853531 -0.004747 0.806903 0.038 Uiso 1 1 calc R U . . .
H18B H 0.710581 -0.032877 0.841423 0.038 Uiso 1 1 calc R U . . .
H18C H 0.804060 -0.015399 0.894119 0.038 Uiso 1 1 calc R U . . .
C10 C 0.5954(7) 0.1775(6) 0.6620(4) 0.0253(14) Uani 1 1 d . . . . .
C37 C 0.1926(7) 0.7528(7) 0.9189(5) 0.0386(18) Uani 1 1 d . . . . .
H37 H 0.151944 0.829555 0.941465 0.046 Uiso 1 1 calc R U . . .
C38 C 0.2419(7) 0.6444(7) 0.9548(4) 0.0349(17) Uani 1 1 d . . . . .
H38 H 0.240104 0.634365 1.005921 0.042 Uiso 1 1 calc R U . . .
C7 C 0.6970(7) 0.1470(6) 0.8512(4) 0.0222(13) Uani 1 1 d . . . . .
C30 C 0.3718(7) 0.5666(6) 0.6260(4) 0.0302(16) Uani 1 1 d . . . . .
H30A H 0.380520 0.481215 0.621059 0.045 Uiso 1 1 calc R U . . .
H30B H 0.350586 0.611153 0.581155 0.045 Uiso 1 1 calc R U . . .
H30C H 0.297057 0.600409 0.668065 0.045 Uiso 1 1 calc R U . . .
C24 C 0.8633(7) 0.6136(6) 0.7690(4) 0.0269(15) Uani 1 1 d . . . . .
C20 C 0.5829(8) 0.1030(6) 0.6008(4) 0.0286(15) Uani 1 1 d . . . . .
C29 C 0.6228(8) 0.5490(7) 0.5675(4) 0.0340(17) Uani 1 1 d . . . . .
H29A H 0.706643 0.562048 0.575925 0.051 Uiso 1 1 calc R U . . .
H29B H 0.591731 0.602057 0.527275 0.051 Uiso 1 1 calc R U . . .
H29C H 0.642908 0.464441 0.554418 0.051 Uiso 1 1 calc R U . . .
C27 C 0.7895(7) 0.7112(7) 0.7207(4) 0.0337(16) Uani 1 1 d . . . . .
H27A H 0.780063 0.674019 0.677911 0.051 Uiso 1 1 calc R U . . .
H27B H 0.843125 0.768078 0.704315 0.051 Uiso 1 1 calc R U . . .
H27C H 0.697460 0.754440 0.748774 0.051 Uiso 1 1 calc R U . . .
C19 C 0.5737(7) 0.1693(6) 0.9180(4) 0.0276(15) Uani 1 1 d . . . . .
H19A H 0.608441 0.150658 0.963415 0.041 Uiso 1 1 calc R U . . .
H19B H 0.517044 0.117154 0.915135 0.041 Uiso 1 1 calc R U . . .
H19C H 0.517281 0.254172 0.917984 0.041 Uiso 1 1 calc R U . . .
C34 C 0.2955(7) 0.5505(6) 0.9023(4) 0.0287(15) Uani 1 1 d . . . . .
H34 H 0.337475 0.467302 0.911589 0.034 Uiso 1 1 calc R U . . .
C14 C 1.1424(7) 0.2104(6) 0.8971(4) 0.0255(14) Uani 1 1 d . . . . .
C31 C 0.4802(8) 0.7112(6) 0.6550(4) 0.0315(16) Uani 1 1 d . . . . .
H31A H 0.406004 0.733626 0.698998 0.047 Uiso 1 1 calc R U . . .
H31B H 0.452409 0.761937 0.613352 0.047 Uiso 1 1 calc R U . . .
H31C H 0.564554 0.723084 0.663674 0.047 Uiso 1 1 calc R U . . .
C26 C 0.8790(8) 0.6741(6) 0.8349(4) 0.0358(18) Uani 1 1 d . . . . .
H26A H 0.787261 0.717963 0.862920 0.054 Uiso 1 1 calc R U . . .
H26B H 0.932566 0.730771 0.817299 0.054 Uiso 1 1 calc R U . . .
H26C H 0.927208 0.612100 0.866454 0.054 Uiso 1 1 calc R U . . .
C25 C 1.0044(7) 0.5499(7) 0.7206(4) 0.0359(17) Uani 1 1 d . . . . .
H25A H 1.060424 0.490674 0.750429 0.054 Uiso 1 1 calc R U . . .
H25B H 1.051908 0.609795 0.699857 0.054 Uiso 1 1 calc R U . . .
H25C H 0.990966 0.508462 0.680765 0.054 Uiso 1 1 calc R U . . .
C16 C 1.1778(7) 0.0794(6) 0.9240(5) 0.0356(17) Uani 1 1 d . . . . .
H16A H 1.107926 0.071063 0.967542 0.053 Uiso 1 1 calc R U . . .
H16B H 1.268945 0.055589 0.936492 0.053 Uiso 1 1 calc R U . . .
H16C H 1.179347 0.027268 0.885139 0.053 Uiso 1 1 calc R U . . .
C36 C 0.2125(8) 0.7313(7) 0.8424(4) 0.0382(18) Uani 1 1 d . U . . .
H36 H 0.188981 0.789839 0.805195 0.046 Uiso 1 1 calc R U . . .
C15 C 1.1447(8) 0.2884(7) 0.9586(4) 0.0337(17) Uani 1 1 d . . . . .
H15A H 1.116562 0.373881 0.943928 0.051 Uiso 1 1 calc R U . . .
H15B H 1.238419 0.265899 0.967697 0.051 Uiso 1 1 calc R U . . .
H15C H 1.080409 0.275140 1.003577 0.051 Uiso 1 1 calc R U . . .
C35 C 0.2744(7) 0.6049(8) 0.8332(4) 0.0394(19) Uani 1 1 d . . . . .
H35 H 0.297975 0.563363 0.788305 0.047 Uiso 1 1 calc R U . . .
C23 C 0.4332(9) 0.1464(8) 0.5909(5) 0.048(2) Uani 1 1 d . . . . .
H23A H 0.371265 0.133013 0.636801 0.072 Uiso 1 1 calc R U . . .
H23B H 0.424274 0.101132 0.551451 0.072 Uiso 1 1 calc R U . . .
H23C H 0.408146 0.232844 0.578234 0.072 Uiso 1 1 calc R U . . .
C22 C 0.6783(9) 0.1231(7) 0.5282(4) 0.0418(19) Uani 1 1 d . . . . .
H22A H 0.650059 0.208789 0.513822 0.063 Uiso 1 1 calc R U . . .
H22B H 0.671874 0.074076 0.489906 0.063 Uiso 1 1 calc R U . . .
H22C H 0.773986 0.099427 0.534530 0.063 Uiso 1 1 calc R U . . .
C21 C 0.6222(12) -0.0317(7) 0.6181(5) 0.055(3) Uani 1 1 d . . . . .
H21A H 0.719438 -0.060866 0.621790 0.083 Uiso 1 1 calc R U . . .
H21B H 0.608887 -0.074556 0.578781 0.083 Uiso 1 1 calc R U . . .
H21C H 0.563594 -0.046742 0.664773 0.083 Uiso 1 1 calc R U . . .
C17 C 1.2529(7) 0.2209(8) 0.8290(4) 0.0391(19) Uani 1 1 d . . . . .
H17A H 1.249665 0.172603 0.789420 0.059 Uiso 1 1 calc R U . . .
H17B H 1.344545 0.191130 0.840985 0.059 Uiso 1 1 calc R U . . .
H17C H 1.235336 0.305792 0.812964 0.059 Uiso 1 1 calc R U . . .
C40 C 1.1100(9) 0.0134(7) 0.6857(5) 0.054(2) Uani 1 1 d D . . . .
H40A H 1.209499 -0.001193 0.663222 0.064 Uiso 1 1 calc R U . . .
H40B H 1.100626 0.005056 0.739635 0.064 Uiso 1 1 calc R U . . .
C41 C 1.0315(10) 0.1424(7) 0.6673(4) 0.054(2) Uani 1 1 d D . . . .
H41A H 0.931988 0.156966 0.689655 0.065 Uiso 1 1 calc R U . . .
H41B H 1.064207 0.198985 0.689880 0.065 Uiso 1 1 calc R U . . .
C42 C 1.0477(9) 0.1705(7) 0.5855(4) 0.051(2) Uani 1 1 d D . . . .
H42A H 1.147262 0.154138 0.562684 0.061 Uiso 1 1 calc R U . . .
H42B H 1.012029 0.116122 0.562976 0.061 Uiso 1 1 calc R U . . .
C43 C 0.9717(12) 0.3007(8) 0.5692(5) 0.070(3) Uani 1 1 d D . . . .
H43A H 1.008964 0.354895 0.590791 0.084 Uiso 1 1 calc R U . . .
H43B H 0.872611 0.317495 0.593093 0.084 Uiso 1 1 calc R U . . .
C39 C 1.0614(11) -0.0833(8) 0.6598(6) 0.062(3) Uani 1 1 d D . . . .
H39A H 1.080585 -0.082385 0.605959 0.093 Uiso 1 1 calc R U . . .
H39B H 0.961726 -0.066864 0.679148 0.093 Uiso 1 1 calc R U . . .
H39C H 1.110656 -0.162839 0.677469 0.093 Uiso 1 1 calc R U . . .
C44 C 0.9844(13) 0.3292(11) 0.4873(5) 0.073(3) Uani 1 1 d D . . . .
H44A H 1.082397 0.307398 0.462579 0.110 Uiso 1 1 calc R U . . .
H44B H 0.941047 0.415859 0.479975 0.110 Uiso 1 1 calc R U . . .
H44C H 0.937908 0.282840 0.466555 0.110 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Al1 2.403(2) . ?
Fe1 C33 1.741(7) . ?
Fe1 C32 1.758(7) . ?
Fe1 C37 2.103(7) . ?
Fe1 C38 2.115(7) . ?
Fe1 C34 2.100(7) . ?
Fe1 C36 2.100(7) . ?
Fe1 C35 2.099(7) . ?
Al1 O1 1.910(4) . ?
Al1 N1 1.903(5) . ?
Al1 N2 1.900(5) . ?
O1 C1 1.417(7) . ?
O1 C13 1.417(7) . ?
O2 C32 1.130(8) . ?
N1 C2 1.384(8) . ?
N1 C24 1.481(8) . ?
N2 C12 1.400(8) . ?
N2 C28 1.476(9) . ?
O3 C33 1.156(9) . ?
C2 C1 1.402(9) . ?
C2 C3 1.397(9) . ?
C1 C6 1.378(8) . ?
C5 H5 0.9500 . ?
C5 C4 1.390(9) . ?
C5 C6 1.401(8) . ?
C4 C3 1.403(9) . ?
C4 C14 1.540(8) . ?
C12 C13 1.406(9) . ?
C12 C11 1.403(9) . ?
C13 C8 1.372(9) . ?
C6 C7 1.540(9) . ?
C3 H3 0.9500 . ?
C8 C9 1.396(9) . ?
C8 C7 1.548(9) . ?
C11 H11 0.9500 . ?
C11 C10 1.402(9) . ?
C28 C30 1.532(9) . ?
C28 C29 1.543(10) . ?
C28 C31 1.535(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C7 1.530(9) . ?
C10 C20 1.546(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.386(11) . ?
C37 C36 1.431(12) . ?
C38 H38 0.9500 . ?
C38 C34 1.422(10) . ?
C7 C19 1.545(9) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C24 C27 1.515(10) . ?
C24 C26 1.535(10) . ?
C24 C25 1.534(10) . ?
C20 C23 1.532(11) . ?
C20 C22 1.534(10) . ?
C20 C21 1.519(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.422(11) . ?
C14 C16 1.522(10) . ?
C14 C15 1.535(9) . ?
C14 C17 1.532(10) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C35 1.417(11) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C35 H35 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.523(8) . ?
C40 C39 1.522(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.520(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.516(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.524(8) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C33 Fe1 Al1 90.2(2) . . ?
C33 Fe1 C32 94.6(3) . . ?
C33 Fe1 C37 101.9(3) . . ?
C33 Fe1 C38 135.2(3) . . ?
C33 Fe1 C34 163.3(3) . . ?
C33 Fe1 C36 96.5(3) . . ?
C33 Fe1 C35 126.2(3) . . ?
C32 Fe1 Al1 80.6(2) . . ?
C32 Fe1 C37 122.5(3) . . ?
C32 Fe1 C38 95.3(3) . . ?
C32 Fe1 C34 101.6(3) . . ?
C32 Fe1 C36 161.0(3) . . ?
C32 Fe1 C35 137.4(3) . . ?
C37 Fe1 Al1 152.2(2) . . ?
C37 Fe1 C38 38.4(3) . . ?
C38 Fe1 Al1 134.6(2) . . ?
C34 Fe1 Al1 96.7(2) . . ?
C34 Fe1 C37 65.7(3) . . ?
C34 Fe1 C38 39.4(3) . . ?
C34 Fe1 C36 66.8(3) . . ?
C36 Fe1 Al1 114.6(2) . . ?
C36 Fe1 C37 39.8(3) . . ?
C36 Fe1 C38 66.1(3) . . ?
C35 Fe1 Al1 87.0(2) . . ?
C35 Fe1 C37 65.7(3) . . ?
C35 Fe1 C38 65.7(3) . . ?
C35 Fe1 C34 39.6(3) . . ?
C35 Fe1 C36 39.5(3) . . ?
O1 Al1 Fe1 107.23(15) . . ?
N1 Al1 Fe1 119.34(17) . . ?
N1 Al1 O1 84.9(2) . . ?
N2 Al1 Fe1 118.89(19) . . ?
N2 Al1 O1 85.4(2) . . ?
N2 Al1 N1 121.2(2) . . ?
C1 O1 Al1 112.4(3) . . ?
C1 O1 C13 110.7(4) . . ?
C13 O1 Al1 113.0(3) . . ?
C2 N1 Al1 112.3(4) . . ?
C2 N1 C24 120.2(5) . . ?
C24 N1 Al1 127.5(4) . . ?
C12 N2 Al1 111.9(4) . . ?
C12 N2 C28 120.2(5) . . ?
C28 N2 Al1 127.9(4) . . ?
N1 C2 C1 115.9(5) . . ?
N1 C2 C3 130.8(6) . . ?
C3 C2 C1 113.2(6) . . ?
C2 C1 O1 113.5(5) . . ?
C6 C1 O1 119.0(5) . . ?
C6 C1 C2 126.9(6) . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(6) . . ?
C6 C5 H5 120.2 . . ?
C5 C4 C3 120.5(6) . . ?
C5 C4 C14 121.6(6) . . ?
C3 C4 C14 117.9(6) . . ?
N2 C12 C13 116.6(5) . . ?
N2 C12 C11 130.6(6) . . ?
C11 C12 C13 112.8(6) . . ?
C12 C13 O1 112.8(5) . . ?
C8 C13 O1 118.4(5) . . ?
C8 C13 C12 128.2(6) . . ?
C1 C6 C5 116.6(6) . . ?
C1 C6 C7 116.7(5) . . ?
C5 C6 C7 126.4(5) . . ?
C2 C3 C4 122.4(6) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C13 C8 C9 116.1(5) . . ?
C13 C8 C7 117.4(5) . . ?
C9 C8 C7 126.4(5) . . ?
O3 C33 Fe1 177.4(7) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 C12 121.9(6) . . ?
C10 C11 H11 119.0 . . ?
N2 C28 C30 112.7(6) . . ?
N2 C28 C29 111.0(5) . . ?
N2 C28 C31 108.1(5) . . ?
C30 C28 C29 111.4(6) . . ?
C30 C28 C31 106.2(5) . . ?
C31 C28 C29 107.0(6) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.7(6) . . ?
C10 C9 H9 120.1 . . ?
O2 C32 Fe1 178.8(7) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C18 H18A 109.5 . . ?
C7 C18 H18B 109.5 . . ?
C7 C18 H18C 109.5 . . ?
C11 C10 C20 117.4(6) . . ?
C9 C10 C11 121.0(6) . . ?
C9 C10 C20 121.6(6) . . ?
Fe1 C37 H37 125.0 . . ?
C38 C37 Fe1 71.3(4) . . ?
C38 C37 H37 125.3 . . ?
C38 C37 C36 109.4(7) . . ?
C36 C37 Fe1 70.0(4) . . ?
C36 C37 H37 125.3 . . ?
Fe1 C38 H38 125.8 . . ?
C37 C38 Fe1 70.3(4) . . ?
C37 C38 H38 125.8 . . ?
C37 C38 C34 108.5(7) . . ?
C34 C38 Fe1 69.7(4) . . ?
C34 C38 H38 125.8 . . ?
C6 C7 C8 106.0(5) . . ?
C6 C7 C19 109.3(5) . . ?
C18 C7 C6 112.0(5) . . ?
C18 C7 C8 111.5(5) . . ?
C18 C7 C19 108.0(5) . . ?
C19 C7 C8 110.1(5) . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C24 C27 107.7(5) . . ?
N1 C24 C26 110.8(6) . . ?
N1 C24 C25 112.2(5) . . ?
C27 C24 C26 108.5(6) . . ?
C27 C24 C25 105.9(6) . . ?
C25 C24 C26 111.5(6) . . ?
C23 C20 C10 108.6(6) . . ?
C23 C20 C22 108.7(6) . . ?
C22 C20 C10 109.8(6) . . ?
C21 C20 C10 112.6(6) . . ?
C21 C20 C23 109.1(7) . . ?
C21 C20 C22 108.0(7) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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 . . ?
Fe1 C34 H34 124.1 . . ?
C38 C34 Fe1 70.9(4) . . ?
C38 C34 H34 126.5 . . ?
C38 C34 C35 107.0(7) . . ?
C35 C34 Fe1 70.2(4) . . ?
C35 C34 H34 126.5 . . ?
C16 C14 C4 112.6(6) . . ?
C16 C14 C15 107.8(6) . . ?
C16 C14 C17 108.4(6) . . ?
C15 C14 C4 109.8(5) . . ?
C17 C14 C4 108.5(5) . . ?
C17 C14 C15 109.7(6) . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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 . . ?
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 . . ?
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 . . ?
Fe1 C36 H36 124.3 . . ?
C37 C36 Fe1 70.2(4) . . ?
C37 C36 H36 126.9 . . ?
C35 C36 Fe1 70.2(4) . . ?
C35 C36 C37 106.2(7) . . ?
C35 C36 H36 126.9 . . ?
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 . . ?
Fe1 C35 H35 125.5 . . ?
C34 C35 Fe1 70.2(4) . . ?
C34 C35 H35 125.5 . . ?
C36 C35 Fe1 70.3(4) . . ?
C36 C35 C34 108.9(7) . . ?
C36 C35 H35 125.5 . . ?
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 . . ?
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 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 . . ?
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 . . ?
H40A C40 H40B 107.6 . . ?
C41 C40 H40A 108.7 . . ?
C41 C40 H40B 108.7 . . ?
C39 C40 H40A 108.7 . . ?
C39 C40 H40B 108.7 . . ?
C39 C40 C41 114.3(8) . . ?
C40 C41 H41A 108.7 . . ?
C40 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
C42 C41 C40 114.1(7) . . ?
C42 C41 H41A 108.7 . . ?
C42 C41 H41B 108.7 . . ?
C41 C42 H42A 109.1 . . ?
C41 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?
C43 C42 C41 112.7(7) . . ?
C43 C42 H42A 109.1 . . ?
C43 C42 H42B 109.1 . . ?
C42 C43 H43A 108.9 . . ?
C42 C43 H43B 108.9 . . ?
C42 C43 C44 113.2(8) . . ?
H43A C43 H43B 107.8 . . ?
C44 C43 H43A 108.9 . . ?
C44 C43 H43B 108.9 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 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 Al1 N2 C12 -111.0(4) . . . . ?
Fe1 Al1 N2 C28 69.2(6) . . . . ?
Fe1 C37 C38 C34 -59.5(5) . . . . ?
Fe1 C37 C36 C35 61.4(5) . . . . ?
Fe1 C38 C34 C35 -61.2(5) . . . . ?
Fe1 C34 C35 C36 -59.9(5) . . . . ?
Fe1 C36 C35 C34 59.8(5) . . . . ?
Al1 O1 C1 C2 -3.1(6) . . . . ?
Al1 O1 C1 C6 -174.6(4) . . . . ?
Al1 O1 C13 C12 -0.8(6) . . . . ?
Al1 O1 C13 C8 171.8(5) . . . . ?
Al1 N1 C2 C1 10.0(7) . . . . ?
Al1 N1 C2 C3 -172.8(6) . . . . ?
Al1 N1 C24 C27 -11.6(8) . . . . ?
Al1 N1 C24 C26 106.9(6) . . . . ?
Al1 N1 C24 C25 -127.8(5) . . . . ?
Al1 N2 C12 C13 4.5(7) . . . . ?
Al1 N2 C12 C11 -175.2(6) . . . . ?
Al1 N2 C28 C30 -123.2(6) . . . . ?
Al1 N2 C28 C29 111.0(6) . . . . ?
Al1 N2 C28 C31 -6.1(8) . . . . ?
O1 Al1 N2 C12 -3.8(4) . . . . ?
O1 Al1 N2 C28 176.4(6) . . . . ?
O1 C1 C6 C5 178.8(5) . . . . ?
O1 C1 C6 C7 3.6(8) . . . . ?
O1 C13 C8 C9 -177.0(5) . . . . ?
O1 C13 C8 C7 0.5(8) . . . . ?
N1 Al1 N2 C12 77.4(5) . . . . ?
N1 Al1 N2 C28 -102.4(6) . . . . ?
N1 C2 C1 O1 -4.5(8) . . . . ?
N1 C2 C1 C6 166.2(6) . . . . ?
N1 C2 C3 C4 -170.0(6) . . . . ?
N2 C12 C13 O1 -2.4(8) . . . . ?
N2 C12 C13 C8 -174.1(6) . . . . ?
N2 C12 C11 C10 177.9(7) . . . . ?
C2 N1 C24 C27 169.1(6) . . . . ?
C2 N1 C24 C26 -72.3(7) . . . . ?
C2 N1 C24 C25 53.0(8) . . . . ?
C2 C1 C6 C5 8.5(10) . . . . ?
C2 C1 C6 C7 -166.7(6) . . . . ?
C1 O1 C13 C12 -127.8(5) . . . . ?
C1 O1 C13 C8 44.7(7) . . . . ?
C1 C2 C3 C4 7.3(9) . . . . ?
C1 C6 C7 C8 38.5(7) . . . . ?
C1 C6 C7 C18 160.2(6) . . . . ?
C1 C6 C7 C19 -80.1(7) . . . . ?
C5 C4 C3 C2 -1.0(10) . . . . ?
C5 C4 C14 C16 -3.8(9) . . . . ?
C5 C4 C14 C15 -123.9(7) . . . . ?
C5 C4 C14 C17 116.1(7) . . . . ?
C5 C6 C7 C8 -136.2(6) . . . . ?
C5 C6 C7 C18 -14.4(9) . . . . ?
C5 C6 C7 C19 105.2(7) . . . . ?
C4 C5 C6 C1 -0.8(9) . . . . ?
C4 C5 C6 C7 173.8(6) . . . . ?
C12 N2 C28 C30 57.0(8) . . . . ?
C12 N2 C28 C29 -68.8(7) . . . . ?
C12 N2 C28 C31 174.1(6) . . . . ?
C12 C13 C8 C9 -5.7(10) . . . . ?
C12 C13 C8 C7 171.8(6) . . . . ?
C12 C11 C10 C9 -1.4(10) . . . . ?
C12 C11 C10 C20 179.5(6) . . . . ?
C13 O1 C1 C2 124.3(5) . . . . ?
C13 O1 C1 C6 -47.2(7) . . . . ?
C13 C12 C11 C10 -1.7(9) . . . . ?
C13 C8 C9 C10 1.8(9) . . . . ?
C13 C8 C7 C6 -40.9(7) . . . . ?
C13 C8 C7 C18 -162.9(6) . . . . ?
C13 C8 C7 C19 77.2(7) . . . . ?
C6 C5 C4 C3 -2.5(9) . . . . ?
C6 C5 C4 C14 -179.9(6) . . . . ?
C3 C2 C1 O1 177.7(5) . . . . ?
C3 C2 C1 C6 -11.5(9) . . . . ?
C3 C4 C14 C16 178.7(6) . . . . ?
C3 C4 C14 C15 58.6(8) . . . . ?
C3 C4 C14 C17 -61.3(8) . . . . ?
C8 C9 C10 C11 1.5(10) . . . . ?
C8 C9 C10 C20 -179.6(6) . . . . ?
C11 C12 C13 O1 177.3(5) . . . . ?
C11 C12 C13 C8 5.6(10) . . . . ?
C11 C10 C20 C23 -61.5(8) . . . . ?
C11 C10 C20 C22 57.3(8) . . . . ?
C11 C10 C20 C21 177.5(7) . . . . ?
C28 N2 C12 C13 -175.7(6) . . . . ?
C28 N2 C12 C11 4.7(10) . . . . ?
C9 C8 C7 C6 136.4(6) . . . . ?
C9 C8 C7 C18 14.3(9) . . . . ?
C9 C8 C7 C19 -105.6(7) . . . . ?
C9 C10 C20 C23 119.5(7) . . . . ?
C9 C10 C20 C22 -121.8(7) . . . . ?
C9 C10 C20 C21 -1.5(10) . . . . ?
C37 C38 C34 Fe1 59.9(5) . . . . ?
C37 C38 C34 C35 -1.3(8) . . . . ?
C37 C36 C35 Fe1 -61.4(5) . . . . ?
C37 C36 C35 C34 -1.5(8) . . . . ?
C38 C37 C36 Fe1 -60.7(5) . . . . ?
C38 C37 C36 C35 0.7(8) . . . . ?
C38 C34 C35 Fe1 61.7(5) . . . . ?
C38 C34 C35 C36 1.8(8) . . . . ?
C7 C8 C9 C10 -175.5(6) . . . . ?
C24 N1 C2 C1 -170.7(6) . . . . ?
C24 N1 C2 C3 6.6(10) . . . . ?
C14 C4 C3 C2 176.5(6) . . . . ?
C36 C37 C38 Fe1 59.9(5) . . . . ?
C36 C37 C38 C34 0.4(8) . . . . ?
C40 C41 C42 C43 -178.3(8) . . . . ?
C41 C42 C43 C44 -178.7(9) . . . . ?
C39 C40 C41 C42 -63.3(11) . . . . ?

_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 1.992
_oxdiff_exptl_absorpt_empirical_full_min 0.227
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.540(5) 7850 17559 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.460(5) 0 17559 nmt 0.9971 0.0056 -0.0009 -0.0116 1.0017 0.0141 0.0170
-0.0407 0.9999

_twin_special_details            
;
Component 2 rotated by 1.5096° 
around [-0.76 -0.32 -0.56] (reciprocal) or [-0.99 -0.06 -0.11] (direct)
;
####################################################################### 
# 
# 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_(tBuDippNON)AlI
_database_code_depnum_ccdc_archive 'CCDC 2359913'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;Australian National University
Australia
;
_audit_update_record             
;
2024-06-02 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_audit_creation_date             2024-06-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H54 Al I N2 O'
_chemical_formula_sum            'C39 H54 Al I N2 O'
_chemical_formula_weight         720.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
I I -0.3257 6.8362 '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'

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

_cell_length_a                   11.4074(2)
_cell_length_b                   17.6989(2)
_cell_length_c                   19.0286(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.1050(10)
_cell_angle_gamma                90
_cell_volume                     3709.11(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11977
_cell_measurement_temperature    150
_cell_measurement_theta_max      77.3700
_cell_measurement_theta_min      3.4540
_shelx_estimated_absorpt_T_max   0.812
_shelx_estimated_absorpt_T_min   0.595
_exptl_absorpt_coefficient_mu    7.237
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.74a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27076
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.002
_diffrn_reflns_theta_min         3.468
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00 -41.00   0.50    1.00    --  -46.70 107.00  73.00   80
  2  ω     27.00  52.00   0.50    1.00    --   46.70-107.00 -24.00   50
  3  ω    105.00 177.00   0.50    3.50    --  107.75 107.00  73.00  144
  4  ω     73.00  98.00   0.50    3.50    --  107.75-107.00 -24.00   50
  5  ω   -116.00 -61.00   0.50    1.00    --  -46.70 -57.00 -90.00  110
  6  ω    -79.00 -13.00   0.50    1.00    --  -46.70 125.00 120.00  132
  7  ω   -116.00 -24.00   0.50    1.00    --  -46.70 -77.00   0.00  184
  8  ω     37.00  63.00   0.50    3.50    --  107.75 -45.00   0.00   52
  9  ω    102.00 127.00   0.50    3.50    --  107.75  45.00 -60.00   50
 10  ω     65.00 109.00   0.50    3.50    --  107.75 -45.00   0.00   88
 11  ω     96.00 139.00   0.50    3.50    --  107.75  30.00   0.00   86
 12  ω     50.00  76.00   0.50    3.50    --  107.75-125.00  30.00   52
 13  ω     62.00 111.00   0.50    3.50    --  107.75-125.00 150.00   98
 14  ω     96.00 177.00   0.50    3.50    --  107.75 125.00 120.00  162
 15  ω    152.00 177.00   0.50    3.50    --  107.75 125.00-180.00   50
 16  ω    130.00 156.00   0.50    3.50    --  107.75  45.00 -60.00   52
 17  ω     35.00 104.00   0.50    3.50    --  107.75 -95.00  30.00  138
 18  ω     99.00 140.00   0.50    3.50    --  107.75 125.00-180.00   82
 19  ω     91.00 176.00   0.50    3.50    --  107.75  61.00-120.00  170
 20  ω     96.00 125.00   0.50    3.50    --  107.75 125.00 -30.00   58
 21  ω     35.00 119.00   0.50    3.50    --  107.75 -61.00 120.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6493
_reflns_number_total             7750
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.74a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.74a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.74a (Rigaku OD, 2022)'
_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)'
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7750
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0223P)²+2.1134P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0840
_refine_special_details          ?
_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:
 C30(H30), C33(H33)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C11(H11), C26(H26), C27(H27), C28(H28)
2.c 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), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C),
 C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.43671(2) 0.83851(2) 0.77588(2) 0.03620(7) Uani 1 1 d . . . . .
Al1 Al 0.40756(6) 0.71342(4) 0.71236(4) 0.02286(14) Uani 1 1 d . . . . .
O1 O 0.55715(15) 0.66664(10) 0.71394(8) 0.0229(3) Uani 1 1 d . . . . .
N1 N 0.38106(18) 0.72058(12) 0.61271(10) 0.0228(4) Uani 1 1 d . . . . .
N2 N 0.37788(19) 0.63206(12) 0.76561(11) 0.0240(4) Uani 1 1 d . . . . .
C1 C 0.5706(2) 0.65724(14) 0.64221(12) 0.0227(4) Uani 1 1 d . . . . .
C2 C 0.4750(2) 0.68708(14) 0.58902(13) 0.0238(5) Uani 1 1 d . . . . .
C3 C 0.4829(2) 0.67727(15) 0.51763(13) 0.0281(5) Uani 1 1 d . . . . .
H3 H 0.422065 0.698315 0.478633 0.034 Uiso 1 1 calc R U . . .
C4 C 0.5788(2) 0.63700(16) 0.50268(13) 0.0285(5) Uani 1 1 d . . . . .
C5 C 0.6677(2) 0.60440(16) 0.55962(13) 0.0282(5) Uani 1 1 d . . . . .
H5 H 0.731323 0.575798 0.548847 0.034 Uiso 1 1 calc R U . . .
C6 C 0.6643(2) 0.61334(15) 0.63239(13) 0.0261(5) Uani 1 1 d . . . . .
C7 C 0.7480(2) 0.57746(15) 0.70070(13) 0.0269(5) Uani 1 1 d . . . . .
C8 C 0.6647(2) 0.55051(14) 0.74788(12) 0.0250(5) Uani 1 1 d . . . . .
C9 C 0.6717(2) 0.48152(15) 0.78482(13) 0.0273(5) Uani 1 1 d . . . . .
H9 H 0.736258 0.447562 0.785062 0.033 Uiso 1 1 calc R U . . .
C10 C 0.5842(2) 0.46231(14) 0.82134(12) 0.0264(5) Uani 1 1 d . . . . .
C11 C 0.4851(2) 0.51059(14) 0.81834(13) 0.0261(5) Uani 1 1 d . . . . .
H11 H 0.425531 0.496282 0.842566 0.031 Uiso 1 1 calc R U . . .
C12 C 0.4722(2) 0.57941(14) 0.78041(12) 0.0238(5) Uani 1 1 d . . . . .
C13 C 0.5701(2) 0.59646(13) 0.75165(12) 0.0226(5) Uani 1 1 d . . . . .
C14 C 0.5838(3) 0.62457(18) 0.42341(14) 0.0350(6) Uani 1 1 d . . . . .
C15 C 0.7082(3) 0.6462(3) 0.41445(18) 0.0596(11) Uani 1 1 d . . . . .
H15A H 0.727009 0.698286 0.430994 0.089 Uiso 1 1 calc R U . . .
H15B H 0.707948 0.642100 0.363052 0.089 Uiso 1 1 calc R U . . .
H15C H 0.769683 0.612084 0.443527 0.089 Uiso 1 1 calc R U . . .
C16 C 0.5614(4) 0.5410(2) 0.40426(18) 0.0567(9) Uani 1 1 d . . . . .
H16A H 0.625581 0.510594 0.436032 0.085 Uiso 1 1 calc R U . . .
H16B H 0.561965 0.532935 0.353392 0.085 Uiso 1 1 calc R U . . .
H16C H 0.482456 0.525963 0.411066 0.085 Uiso 1 1 calc R U . . .
C17 C 0.4879(4) 0.6698(3) 0.36898(16) 0.0641(12) Uani 1 1 d . . . . .
H17A H 0.407357 0.657723 0.375137 0.096 Uiso 1 1 calc R U . . .
H17B H 0.490923 0.656884 0.319394 0.096 Uiso 1 1 calc R U . . .
H17C H 0.503838 0.723909 0.377364 0.096 Uiso 1 1 calc R U . . .
C18 C 0.8355(3) 0.63804(18) 0.74331(16) 0.0365(6) Uani 1 1 d . . . . .
H18A H 0.883533 0.659097 0.712150 0.055 Uiso 1 1 calc R U . . .
H18B H 0.889880 0.615035 0.786489 0.055 Uiso 1 1 calc R U . . .
H18C H 0.788534 0.678467 0.758345 0.055 Uiso 1 1 calc R U . . .
C19 C 0.8221(3) 0.51222(18) 0.68198(15) 0.0358(6) Uani 1 1 d . . . . .
H19A H 0.767055 0.472667 0.656524 0.054 Uiso 1 1 calc R U . . .
H19B H 0.875091 0.491470 0.726856 0.054 Uiso 1 1 calc R U . . .
H19C H 0.871689 0.530637 0.650548 0.054 Uiso 1 1 calc R U . . .
C20 C 0.5925(3) 0.38909(16) 0.86560(14) 0.0333(6) Uani 1 1 d . . . . .
C21 C 0.6911(4) 0.33551(18) 0.85322(18) 0.0469(8) Uani 1 1 d . . . . .
H21A H 0.672338 0.321398 0.801691 0.070 Uiso 1 1 calc R U . . .
H21B H 0.693750 0.289987 0.882920 0.070 Uiso 1 1 calc R U . . .
H21C H 0.770092 0.360932 0.867161 0.070 Uiso 1 1 calc R U . . .
C22 C 0.6226(3) 0.40915(19) 0.94641(15) 0.0443(7) Uani 1 1 d . . . . .
H22A H 0.700566 0.435736 0.960331 0.066 Uiso 1 1 calc R U . . .
H22B H 0.627673 0.362789 0.975204 0.066 Uiso 1 1 calc R U . . .
H22C H 0.558719 0.441802 0.955528 0.066 Uiso 1 1 calc R U . . .
C23 C 0.4712(3) 0.34661(18) 0.84510(18) 0.0468(8) Uani 1 1 d . . . . .
H23A H 0.408809 0.376984 0.858798 0.070 Uiso 1 1 calc R U . . .
H23B H 0.480037 0.298179 0.870923 0.070 Uiso 1 1 calc R U . . .
H23C H 0.447257 0.337507 0.792487 0.070 Uiso 1 1 calc R U . . .
C24 C 0.2864(2) 0.75715(15) 0.55855(12) 0.0251(5) Uani 1 1 d . . . . .
C25 C 0.1764(2) 0.71921(16) 0.52861(13) 0.0279(5) Uani 1 1 d . . . . .
C26 C 0.0863(3) 0.75584(19) 0.47538(14) 0.0367(6) Uani 1 1 d . . . . .
H26 H 0.011390 0.730954 0.454846 0.044 Uiso 1 1 calc R U . . .
C27 C 0.1052(3) 0.8278(2) 0.45244(16) 0.0439(7) Uani 1 1 d . . . . .
H27 H 0.042962 0.852156 0.416636 0.053 Uiso 1 1 calc R U . . .
C28 C 0.2127(3) 0.86404(18) 0.48091(16) 0.0394(6) Uani 1 1 d . . . . .
H28 H 0.224423 0.913276 0.464047 0.047 Uiso 1 1 calc R U . . .
C29 C 0.3063(2) 0.83037(15) 0.53440(13) 0.0293(5) Uani 1 1 d . . . . .
C30 C 0.1557(3) 0.63736(17) 0.54740(15) 0.0330(6) Uani 1 1 d . . . . .
H30 H 0.218617 0.623734 0.592950 0.040 Uiso 1 1 calc R U . . .
C31 C 0.1723(3) 0.5858(2) 0.48632(18) 0.0480(8) Uani 1 1 d . . . . .
H31A H 0.112838 0.599214 0.440802 0.072 Uiso 1 1 calc R U . . .
H31B H 0.160067 0.533107 0.498628 0.072 Uiso 1 1 calc R U . . .
H31C H 0.254512 0.591941 0.480360 0.072 Uiso 1 1 calc R U . . .
C32 C 0.0306(3) 0.6239(2) 0.56027(18) 0.0453(7) Uani 1 1 d . . . . .
H32A H 0.017978 0.659301 0.597210 0.068 Uiso 1 1 calc R U . . .
H32B H 0.025798 0.571959 0.577152 0.068 Uiso 1 1 calc R U . . .
H32C H -0.032138 0.631792 0.514701 0.068 Uiso 1 1 calc R U . . .
C33 C 0.4250(3) 0.87224(17) 0.56248(16) 0.0383(6) Uani 1 1 d . . . . .
H33 H 0.478686 0.841212 0.601905 0.046 Uiso 1 1 calc R U . . .
C34 C 0.4057(4) 0.94901(18) 0.59452(19) 0.0522(9) Uani 1 1 d . . . . .
H34A H 0.360885 0.982290 0.555550 0.078 Uiso 1 1 calc R U . . .
H34B H 0.484596 0.971654 0.617870 0.078 Uiso 1 1 calc R U . . .
H34C H 0.359095 0.942303 0.630693 0.078 Uiso 1 1 calc R U . . .
C35 C 0.4893(3) 0.8827(2) 0.5015(2) 0.0521(8) Uani 1 1 d . . . . .
H35A H 0.508834 0.833169 0.484604 0.078 Uiso 1 1 calc R U . . .
H35B H 0.564395 0.911550 0.520190 0.078 Uiso 1 1 calc R U . . .
H35C H 0.435850 0.910231 0.460913 0.078 Uiso 1 1 calc R U . . .
C36 C 0.2611(2) 0.61905(15) 0.78343(13) 0.0281(5) Uani 1 1 d . . . . .
C37 C 0.1813(3) 0.68669(17) 0.75238(15) 0.0351(6) Uani 1 1 d . . . . .
H37A H 0.215259 0.732498 0.778899 0.053 Uiso 1 1 calc R U . . .
H37B H 0.098996 0.678366 0.757567 0.053 Uiso 1 1 calc R U . . .
H37C H 0.178294 0.692621 0.700739 0.053 Uiso 1 1 calc R U . . .
C38 C 0.1994(3) 0.54668(17) 0.74677(15) 0.0357(6) Uani 1 1 d . . . . .
H38A H 0.192890 0.548800 0.694431 0.054 Uiso 1 1 calc R U . . .
H38B H 0.118037 0.542508 0.754585 0.054 Uiso 1 1 calc R U . . .
H38C H 0.247895 0.502622 0.767945 0.054 Uiso 1 1 calc R U . . .
C39 C 0.2749(3) 0.61751(18) 0.86553(14) 0.0356(6) Uani 1 1 d . . . . .
H39A H 0.323266 0.573453 0.886819 0.053 Uiso 1 1 calc R U . . .
H39B H 0.194441 0.614363 0.874812 0.053 Uiso 1 1 calc R U . . .
H39C H 0.315716 0.663727 0.887578 0.053 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Al1 2.5027(7) . ?
Al1 O1 1.8898(18) . ?
Al1 N1 1.845(2) . ?
Al1 N2 1.842(2) . ?
O1 C1 1.422(3) . ?
O1 C13 1.423(3) . ?
N1 C2 1.398(3) . ?
N1 C24 1.437(3) . ?
N2 C12 1.395(3) . ?
N2 C36 1.476(3) . ?
C1 C2 1.384(3) . ?
C1 C6 1.373(3) . ?
C2 C3 1.395(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(4) . ?
C4 C5 1.401(4) . ?
C4 C14 1.540(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.404(3) . ?
C6 C7 1.536(3) . ?
C7 C8 1.544(3) . ?
C7 C18 1.543(4) . ?
C7 C19 1.527(4) . ?
C8 C9 1.401(3) . ?
C8 C13 1.368(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.398(4) . ?
C10 C11 1.406(4) . ?
C10 C20 1.535(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.404(3) . ?
C12 C13 1.399(3) . ?
C14 C15 1.522(4) . ?
C14 C16 1.528(5) . ?
C14 C17 1.523(5) . ?
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 1.535(4) . ?
C20 C22 1.527(4) . ?
C20 C23 1.534(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 C25 1.406(4) . ?
C24 C29 1.413(4) . ?
C25 C26 1.400(4) . ?
C25 C30 1.525(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.366(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.402(4) . ?
C29 C33 1.513(4) . ?
C30 H30 1.0000 . ?
C30 C31 1.528(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 1.529(5) . ?
C33 C35 1.537(4) . ?
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 C37 1.527(4) . ?
C36 C38 1.538(4) . ?
C36 C39 1.529(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?

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
O1 Al1 I1 111.97(6) . . ?
N1 Al1 I1 113.65(7) . . ?
N1 Al1 O1 87.24(8) . . ?
N2 Al1 I1 116.50(7) . . ?
N2 Al1 O1 86.75(9) . . ?
N2 Al1 N1 127.92(10) . . ?
C1 O1 Al1 111.00(14) . . ?
C1 O1 C13 111.03(18) . . ?
C13 O1 Al1 111.42(14) . . ?
C2 N1 Al1 111.60(15) . . ?
C2 N1 C24 117.09(19) . . ?
C24 N1 Al1 131.22(16) . . ?
C12 N2 Al1 112.98(15) . . ?
C12 N2 C36 123.0(2) . . ?
C36 N2 Al1 123.68(17) . . ?
C2 C1 O1 113.3(2) . . ?
C6 C1 O1 118.6(2) . . ?
C6 C1 C2 127.5(2) . . ?
C1 C2 N1 116.7(2) . . ?
C1 C2 C3 115.2(2) . . ?
C3 C2 N1 128.0(2) . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(2) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 120.0(2) . . ?
C3 C4 C14 120.2(2) . . ?
C5 C4 C14 119.7(2) . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(2) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 114.9(2) . . ?
C1 C6 C7 117.0(2) . . ?
C5 C6 C7 128.1(2) . . ?
C6 C7 C8 106.1(2) . . ?
C6 C7 C18 109.4(2) . . ?
C18 C7 C8 108.7(2) . . ?
C19 C7 C6 112.1(2) . . ?
C19 C7 C8 111.4(2) . . ?
C19 C7 C18 109.1(2) . . ?
C9 C8 C7 126.7(2) . . ?
C13 C8 C7 117.4(2) . . ?
C13 C8 C9 115.8(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C11 120.1(2) . . ?
C9 C10 C20 121.9(2) . . ?
C11 C10 C20 118.0(2) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.6(2) . . ?
C12 C11 H11 119.2 . . ?
N2 C12 C11 131.0(2) . . ?
N2 C12 C13 115.4(2) . . ?
C13 C12 C11 113.6(2) . . ?
C8 C13 O1 118.2(2) . . ?
C8 C13 C12 127.8(2) . . ?
C12 C13 O1 113.4(2) . . ?
C15 C14 C4 110.3(2) . . ?
C15 C14 C16 108.6(3) . . ?
C15 C14 C17 108.5(3) . . ?
C16 C14 C4 109.0(2) . . ?
C17 C14 C4 112.8(2) . . ?
C17 C14 C16 107.5(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 . . ?
C10 C20 C21 112.4(2) . . ?
C22 C20 C10 108.8(2) . . ?
C22 C20 C21 108.5(3) . . ?
C22 C20 C23 108.7(3) . . ?
C23 C20 C10 110.6(2) . . ?
C23 C20 C21 107.8(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 . . ?
C25 C24 N1 120.0(2) . . ?
C25 C24 C29 120.5(2) . . ?
C29 C24 N1 119.5(2) . . ?
C24 C25 C30 122.3(2) . . ?
C26 C25 C24 118.8(3) . . ?
C26 C25 C30 118.7(3) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.6(3) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.6(3) . . ?
C29 C28 H28 119.2 . . ?
C24 C29 C33 122.6(2) . . ?
C28 C29 C24 118.0(3) . . ?
C28 C29 C33 119.4(3) . . ?
C25 C30 H30 108.2 . . ?
C25 C30 C31 109.4(2) . . ?
C25 C30 C32 113.2(3) . . ?
C31 C30 H30 108.2 . . ?
C31 C30 C32 109.5(3) . . ?
C32 C30 H30 108.2 . . ?
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 . . ?
C29 C33 H33 108.2 . . ?
C29 C33 C34 111.6(3) . . ?
C29 C33 C35 110.6(3) . . ?
C34 C33 H33 108.2 . . ?
C34 C33 C35 109.9(3) . . ?
C35 C33 H33 108.2 . . ?
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 . . ?
N2 C36 C37 105.8(2) . . ?
N2 C36 C38 111.1(2) . . ?
N2 C36 C39 112.3(2) . . ?
C37 C36 C38 108.7(2) . . ?
C37 C36 C39 107.5(2) . . ?
C39 C36 C38 111.2(2) . . ?
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 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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
I1 Al1 O1 C1 -117.43(14) . . . . ?
I1 Al1 O1 C13 118.27(13) . . . . ?
I1 Al1 N1 C2 115.49(16) . . . . ?
I1 Al1 N1 C24 -60.8(2) . . . . ?
I1 Al1 N2 C12 -112.90(15) . . . . ?
I1 Al1 N2 C36 73.9(2) . . . . ?
Al1 O1 C1 C2 2.7(2) . . . . ?
Al1 O1 C1 C6 -169.51(19) . . . . ?
Al1 O1 C13 C8 170.15(18) . . . . ?
Al1 O1 C13 C12 -1.8(2) . . . . ?
Al1 N1 C2 C1 -1.8(3) . . . . ?
Al1 N1 C2 C3 175.6(2) . . . . ?
Al1 N1 C24 C25 -85.1(3) . . . . ?
Al1 N1 C24 C29 96.7(3) . . . . ?
Al1 N2 C12 C11 -179.6(2) . . . . ?
Al1 N2 C12 C13 -1.1(3) . . . . ?
Al1 N2 C36 C37 -2.6(3) . . . . ?
Al1 N2 C36 C38 115.2(2) . . . . ?
Al1 N2 C36 C39 -119.7(2) . . . . ?
O1 Al1 N1 C2 2.67(17) . . . . ?
O1 Al1 N1 C24 -173.6(2) . . . . ?
O1 Al1 N2 C12 0.08(17) . . . . ?
O1 Al1 N2 C36 -173.09(19) . . . . ?
O1 C1 C2 N1 -0.6(3) . . . . ?
O1 C1 C2 C3 -178.3(2) . . . . ?
O1 C1 C6 C5 177.4(2) . . . . ?
O1 C1 C6 C7 0.0(3) . . . . ?
N1 Al1 O1 C1 -3.00(16) . . . . ?
N1 Al1 O1 C13 -127.30(15) . . . . ?
N1 Al1 N2 C12 84.04(19) . . . . ?
N1 Al1 N2 C36 -89.1(2) . . . . ?
N1 C2 C3 C4 -174.7(3) . . . . ?
N1 C24 C25 C26 -179.3(2) . . . . ?
N1 C24 C25 C30 -4.5(3) . . . . ?
N1 C24 C29 C28 179.2(2) . . . . ?
N1 C24 C29 C33 0.9(4) . . . . ?
N2 Al1 O1 C1 125.24(16) . . . . ?
N2 Al1 O1 C13 0.94(15) . . . . ?
N2 Al1 N1 C2 -81.0(2) . . . . ?
N2 Al1 N1 C24 102.7(2) . . . . ?
N2 C12 C13 O1 1.9(3) . . . . ?
N2 C12 C13 C8 -169.1(2) . . . . ?
C1 O1 C13 C8 45.9(3) . . . . ?
C1 O1 C13 C12 -126.1(2) . . . . ?
C1 C2 C3 C4 2.7(4) . . . . ?
C1 C6 C7 C8 40.6(3) . . . . ?
C1 C6 C7 C18 -76.5(3) . . . . ?
C1 C6 C7 C19 162.4(2) . . . . ?
C2 N1 C24 C25 98.8(3) . . . . ?
C2 N1 C24 C29 -79.5(3) . . . . ?
C2 C1 C6 C5 6.4(4) . . . . ?
C2 C1 C6 C7 -170.9(2) . . . . ?
C2 C3 C4 C5 1.3(4) . . . . ?
C2 C3 C4 C14 178.0(3) . . . . ?
C3 C4 C5 C6 -1.9(4) . . . . ?
C3 C4 C14 C15 130.2(3) . . . . ?
C3 C4 C14 C16 -110.6(3) . . . . ?
C3 C4 C14 C17 8.7(4) . . . . ?
C4 C5 C6 C1 -1.6(4) . . . . ?
C4 C5 C6 C7 175.4(3) . . . . ?
C5 C4 C14 C15 -53.0(4) . . . . ?
C5 C4 C14 C16 66.1(4) . . . . ?
C5 C4 C14 C17 -174.5(3) . . . . ?
C5 C6 C7 C8 -136.3(3) . . . . ?
C5 C6 C7 C18 106.5(3) . . . . ?
C5 C6 C7 C19 -14.6(4) . . . . ?
C6 C1 C2 N1 170.7(2) . . . . ?
C6 C1 C2 C3 -7.0(4) . . . . ?
C6 C7 C8 C9 136.7(3) . . . . ?
C6 C7 C8 C13 -39.8(3) . . . . ?
C7 C8 C9 C10 -175.3(2) . . . . ?
C7 C8 C13 O1 -1.9(3) . . . . ?
C7 C8 C13 C12 168.7(2) . . . . ?
C8 C9 C10 C11 3.1(4) . . . . ?
C8 C9 C10 C20 -176.8(2) . . . . ?
C9 C8 C13 O1 -178.8(2) . . . . ?
C9 C8 C13 C12 -8.2(4) . . . . ?
C9 C10 C11 C12 -1.3(4) . . . . ?
C9 C10 C20 C21 -10.3(4) . . . . ?
C9 C10 C20 C22 109.8(3) . . . . ?
C9 C10 C20 C23 -130.9(3) . . . . ?
C10 C11 C12 N2 174.1(2) . . . . ?
C10 C11 C12 C13 -4.4(3) . . . . ?
C11 C10 C20 C21 169.8(2) . . . . ?
C11 C10 C20 C22 -70.1(3) . . . . ?
C11 C10 C20 C23 49.2(3) . . . . ?
C11 C12 C13 O1 -179.36(19) . . . . ?
C11 C12 C13 C8 9.7(4) . . . . ?
C12 N2 C36 C37 -175.1(2) . . . . ?
C12 N2 C36 C38 -57.4(3) . . . . ?
C12 N2 C36 C39 67.8(3) . . . . ?
C13 O1 C1 C2 127.2(2) . . . . ?
C13 O1 C1 C6 -45.0(3) . . . . ?
C13 C8 C9 C10 1.3(4) . . . . ?
C14 C4 C5 C6 -178.6(3) . . . . ?
C18 C7 C8 C9 -105.7(3) . . . . ?
C18 C7 C8 C13 77.8(3) . . . . ?
C19 C7 C8 C9 14.5(4) . . . . ?
C19 C7 C8 C13 -162.0(2) . . . . ?
C20 C10 C11 C12 178.6(2) . . . . ?
C24 N1 C2 C1 175.1(2) . . . . ?
C24 N1 C2 C3 -7.6(4) . . . . ?
C24 C25 C26 C27 0.3(4) . . . . ?
C24 C25 C30 C31 -100.3(3) . . . . ?
C24 C25 C30 C32 137.3(3) . . . . ?
C24 C29 C33 C34 -123.8(3) . . . . ?
C24 C29 C33 C35 113.6(3) . . . . ?
C25 C24 C29 C28 1.0(4) . . . . ?
C25 C24 C29 C33 -177.3(2) . . . . ?
C25 C26 C27 C28 0.6(5) . . . . ?
C26 C25 C30 C31 74.6(3) . . . . ?
C26 C25 C30 C32 -47.8(3) . . . . ?
C26 C27 C28 C29 -0.7(5) . . . . ?
C27 C28 C29 C24 -0.1(4) . . . . ?
C27 C28 C29 C33 178.3(3) . . . . ?
C28 C29 C33 C34 58.0(3) . . . . ?
C28 C29 C33 C35 -64.7(4) . . . . ?
C29 C24 C25 C26 -1.1(4) . . . . ?
C29 C24 C25 C30 173.8(2) . . . . ?
C30 C25 C26 C27 -174.8(3) . . . . ?
C36 N2 C12 C11 -6.4(4) . . . . ?
C36 N2 C12 C13 172.1(2) . . . . ?

_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
;
####################################################################### 
# 
# 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_(tBuDippNON)AlFp
_database_code_depnum_ccdc_archive 'CCDC 2359916'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;Australian National University
Australia
;
_audit_update_record             
;
2024-06-02 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_audit_creation_date             2024-06-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H59 Al Fe N2 O3, 2(C6 H6)'
_chemical_formula_sum            'C58 H71 Al Fe N2 O3'
_chemical_formula_weight         926.99
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

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

_cell_length_a                   10.71570(10)
_cell_length_b                   13.6963(2)
_cell_length_c                   18.2912(2)
_cell_angle_alpha                80.7550(10)
_cell_angle_beta                 77.6870(10)
_cell_angle_gamma                77.1070(10)
_cell_volume                     2538.56(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19631
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      77.8820
_cell_measurement_theta_min      2.4860
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.869
_exptl_absorpt_coefficient_mu    2.894
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84672
_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_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32635
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.007
_diffrn_reflns_theta_min         2.490
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00  21.00   0.50    2.00    --  -46.70  99.00  96.00  134
  2  ω     -2.00  80.00   0.50    2.00    --   46.70 -99.00  -8.00  164
  3  ω     52.00 107.00   0.50    8.00    --  107.75 -99.00  -8.00  110
  4  ω    122.00 150.00   0.50    8.00    --  107.75  99.00  96.00   56
  5  ω    -36.00  27.00   0.50    2.00    --  -46.70  57.00-150.00  126
  6  ω    -86.00 -28.00   0.50    2.00    --  -46.70 125.00 120.00  116
  7  ω    -20.00   6.00   0.50    2.00    --  -46.70  57.00 -90.00   52
  8  ω     -8.00  28.00   0.50    2.00    --  -46.70  19.00   0.00   72
  9  ω   -117.00 -39.00   0.50    2.00    --  -46.70 -57.00   0.00  156
 10  ω     -4.00  29.00   0.50    2.00    --  -46.70  19.00 -90.00   66
 11  ω    -28.00  48.00   0.50    2.00    --   46.70 -19.00  30.00  152
 12  ω     65.00  91.00   0.50    2.00    --   46.70-125.00 -60.00   52
 13  ω     33.00  59.00   0.50    8.00    --  107.75 -30.00-120.00   52
 14  ω     32.00  58.00   0.50    8.00    --  107.75 -30.00  90.00   52
 15  ω     58.00 104.00   0.50    8.00    --  107.75 -95.00-150.00   92
 16  ω     34.00  59.00   0.50    8.00    --  107.75 -30.00 -60.00   50
 17  ω     35.00  66.00   0.50    8.00    --  107.75 -45.00-150.00   62
 18  ω    102.00 127.00   0.50    8.00    --  107.75-145.00-101.45   50
 19  ω     32.00  57.00   0.50    8.00    --  107.75 -30.00   0.00   50
 20  ω     87.00 112.00   0.50    8.00    --  107.75-125.00 120.00   50
 21  ω    136.00 175.00   0.50    8.00    --  107.75  30.00  90.00   78
 22  ω     32.00  59.00   0.50    8.00    --  107.75 -30.00  60.00   54
 23  ω     32.00  58.00   0.50    8.00    --  107.75 -30.00  30.00   52
 24  ω     32.00  59.00   0.50    8.00    --  107.75 -30.00 -30.00   54
 25  ω     36.00  93.00   0.50    8.00    --  107.75 -61.00  30.00  114
 26  ω    105.00 178.00   0.50    8.00    --  107.75  30.00 150.00  146
 27  ω     84.00 110.00   0.50    8.00    --  107.75-125.00   0.00   52
 28  ω     40.00  76.00   0.50    8.00    --  107.75 -77.00-150.00   72
 29  ω     83.00 119.00   0.50    8.00    --  107.75 -77.00-150.00   72
 30  ω     48.00  87.00   0.50    8.00    --  107.75 -77.00  30.00   78
 31  ω     91.00 117.00   0.50    8.00    --  107.75 -77.00  30.00   52
 32  ω     95.00 120.00   0.50    8.00    --  107.75  45.00-150.00   50
 33  ω     37.00  70.00   0.50    8.00    --  107.75-125.00   0.00   66
 34  ω     38.00  63.00   0.50    8.00    --  107.75 -45.00 -60.00   50
 35  ω     32.00  59.00   0.50    8.00    --  107.75 -30.00 150.00   54
 36  ω     72.00 106.00   0.50    8.00    --  107.75 -95.00 120.00   68
 37  ω     35.00  60.00   0.50    8.00    --  107.75 -45.00-120.00   50
 38  ω     33.00  59.00   0.50    8.00    --  107.75 -30.00 120.00   52
 39  ω     32.00  57.00   0.50    8.00    --  107.75 -30.00-150.00   50
 40  ω    138.00 166.00   0.50    8.00    --  107.75  45.00-150.00   56
 41  ω     36.00  92.00   0.50    8.00    --  107.75 -61.00  90.00  112
 42  ω     53.00 107.00   0.50    8.00    --  107.75-100.00 -46.50  108
 43  ω     34.00  88.00   0.50    8.00    --  107.75 -95.00-180.00  108
 44  ω     99.00 137.00   0.50    8.00    --  107.75 125.00-150.00   76
 45  ω     84.00 165.00   0.50    8.00    --  107.75  77.00   0.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9984
_reflns_number_total             10571
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       '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)'
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         10571
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0492P)²+0.8140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1006
_refine_special_details          ?
_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. Uiso/Uaniso restraints and constraints
C53B \\sim C54B \\sim C55B \\sim C56B \\sim C57B \\sim C58B: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C47A \\sim C48A \\sim C49A \\sim C50A \\sim C51A \\sim C52A: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C47B \\sim C48B \\sim C49B \\sim C50B \\sim C51B \\sim C52B: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
3. Others
 Sof(C58B)=Sof(H58B)=Sof(C53B)=Sof(H53B)=Sof(C54B)=Sof(H54B)=Sof(C55B)=
 Sof(H55B)=Sof(C56B)=Sof(H56B)=Sof(C57B)=Sof(H57B)=1-FVAR(1)
 Sof(C54A)=Sof(H54A)=Sof(C55A)=Sof(H55A)=Sof(C56A)=Sof(H56A)=Sof(C57A)=
 Sof(H57A)=Sof(C58A)=Sof(H58A)=Sof(C53A)=Sof(H53A)=FVAR(1)
 Sof(C51B)=Sof(H51B)=Sof(C52B)=Sof(H52B)=Sof(C47B)=Sof(H47B)=Sof(C48B)=
 Sof(H48B)=Sof(C49B)=Sof(H49B)=Sof(C50B)=Sof(H50B)=1-FVAR(2)
 Sof(C52A)=Sof(H52A)=Sof(C47A)=Sof(H47A)=Sof(C48A)=Sof(H48A)=Sof(C49A)=
 Sof(H49A)=Sof(C50A)=Sof(H50A)=Sof(C51A)=Sof(H51A)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C30(H30), C33(H33)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C11(H11), C26(H26), C27(H27), C28(H28), C40(H40),
 C41(H41), C42(H42), C43(H43), C44(H44), C52A(H52A), C47A(H47A), C48A(H48A),
 C49A(H49A), C50A(H50A), C51A(H51A), C51B(H51B), C52B(H52B), C47B(H47B),
 C48B(H48B), C49B(H49B), C50B(H50B), C54A(H54A), C55A(H55A), C56A(H56A),
 C57A(H57A), C58A(H58A), C53A(H53A), C58B(H58B), C53B(H53B), C54B(H54B),
 C55B(H55B), C56B(H56B), C57B(H57B)
4.c Fitted hexagon refined as free rotating group:
 C52A(C47A,C48A,C49A,C50A,C51A), C51B(C52B,C47B,C48B,C49B,C50B), C54A(C55A,
 C56A,C57A,C58A,C53A), C58B(C53B,C54B,C55B,C56B,C57B)
4.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), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C),
 C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.46479(2) 0.36856(2) 0.28333(2) 0.02258(7) Uani 1 1 d . . . . .
Al1 Al 0.53271(4) 0.52533(3) 0.27377(2) 0.01892(9) Uani 1 1 d . . . . .
O1 O 0.54501(9) 0.59210(7) 0.17254(5) 0.01861(19) Uani 1 1 d . . . . .
O2 O 0.66020(12) 0.34299(11) 0.14812(7) 0.0404(3) Uani 1 1 d . . . . .
O3 O 0.61238(13) 0.31557(11) 0.40465(7) 0.0419(3) Uani 1 1 d . . . . .
N1 N 0.71285(11) 0.52597(9) 0.26007(7) 0.0197(2) Uani 1 1 d . . . . .
N2 N 0.40613(12) 0.63985(9) 0.29958(7) 0.0221(2) Uani 1 1 d . . . . .
C1 C 0.67313(13) 0.60762(10) 0.14057(8) 0.0187(3) Uani 1 1 d . . . . .
C2 C 0.76161(13) 0.57093(10) 0.18888(8) 0.0192(3) Uani 1 1 d . . . . .
C3 C 0.88776(14) 0.58802(11) 0.15976(8) 0.0214(3) Uani 1 1 d . . . . .
H3 H 0.954334 0.562089 0.188681 0.026 Uiso 1 1 calc R U . . .
C4 C 0.91779(14) 0.64253(11) 0.08890(8) 0.0211(3) Uani 1 1 d . . . . .
C5 C 0.81996(14) 0.68223(11) 0.04587(8) 0.0217(3) Uani 1 1 d . . . . .
H5 H 0.840158 0.720571 -0.001670 0.026 Uiso 1 1 calc R U . . .
C6 C 0.69278(13) 0.66571(11) 0.07256(8) 0.0203(3) Uani 1 1 d . . . . .
C7 C 0.57162(14) 0.70887(11) 0.03584(8) 0.0222(3) Uani 1 1 d . . . . .
C8 C 0.46014(13) 0.74450(11) 0.10020(8) 0.0212(3) Uani 1 1 d . . . . .
C9 C 0.36793(14) 0.83497(11) 0.09819(9) 0.0249(3) Uani 1 1 d . . . . .
H9 H 0.366231 0.879238 0.052596 0.030 Uiso 1 1 calc R U . . .
C10 C 0.27854(15) 0.85987(12) 0.16340(9) 0.0267(3) Uani 1 1 d . . . . .
C11 C 0.28406(15) 0.79715(12) 0.23176(8) 0.0255(3) Uani 1 1 d . . . . .
H11 H 0.223592 0.816253 0.275639 0.031 Uiso 1 1 calc R U . . .
C12 C 0.37648(14) 0.70686(11) 0.23718(8) 0.0214(3) Uani 1 1 d . . . . .
C13 C 0.45288(13) 0.68390(10) 0.16762(8) 0.0198(3) Uani 1 1 d . . . . .
C14 C 1.05910(14) 0.65646(12) 0.05816(9) 0.0253(3) Uani 1 1 d . . . . .
C15 C 1.12634(19) 0.57381(16) 0.00737(14) 0.0494(5) Uani 1 1 d . . . . .
H15A H 1.080910 0.580862 -0.034925 0.074 Uiso 1 1 calc R U . . .
H15B H 1.123991 0.507443 0.036544 0.074 Uiso 1 1 calc R U . . .
H15C H 1.217080 0.580324 -0.011968 0.074 Uiso 1 1 calc R U . . .
C16 C 1.13571(19) 0.6471(2) 0.12101(11) 0.0498(5) Uani 1 1 d . . . . .
H16A H 1.223355 0.659675 0.099294 0.075 Uiso 1 1 calc R U . . .
H16B H 1.142040 0.579029 0.148303 0.075 Uiso 1 1 calc R U . . .
H16C H 1.091005 0.696683 0.155874 0.075 Uiso 1 1 calc R U . . .
C17 C 1.06430(18) 0.75840(15) 0.01099(12) 0.0430(5) Uani 1 1 d . . . . .
H17A H 1.155103 0.766571 -0.004493 0.065 Uiso 1 1 calc R U . . .
H17B H 1.014724 0.812377 0.040979 0.065 Uiso 1 1 calc R U . . .
H17C H 1.026417 0.761774 -0.033826 0.065 Uiso 1 1 calc R U . . .
C18 C 0.59496(16) 0.79472(13) -0.02688(9) 0.0313(3) Uani 1 1 d . . . . .
H18A H 0.615480 0.849550 -0.005965 0.047 Uiso 1 1 calc R U . . .
H18B H 0.516388 0.819839 -0.048901 0.047 Uiso 1 1 calc R U . . .
H18C H 0.667973 0.769824 -0.065969 0.047 Uiso 1 1 calc R U . . .
C19 C 0.53728(16) 0.62358(13) 0.00267(9) 0.0299(3) Uani 1 1 d . . . . .
H19A H 0.610720 0.597034 -0.035591 0.045 Uiso 1 1 calc R U . . .
H19B H 0.460122 0.650208 -0.020447 0.045 Uiso 1 1 calc R U . . .
H19C H 0.519198 0.569347 0.042987 0.045 Uiso 1 1 calc R U . . .
C20 C 0.17736(18) 0.95904(13) 0.16463(10) 0.0357(4) Uani 1 1 d . . . . .
C21 C 0.2241(3) 1.03148(17) 0.20310(16) 0.0669(7) Uani 1 1 d . . . . .
H21A H 0.310782 1.041249 0.176336 0.100 Uiso 1 1 calc R U . . .
H21B H 0.228471 1.003233 0.255437 0.100 Uiso 1 1 calc R U . . .
H21C H 0.163146 1.096499 0.202228 0.100 Uiso 1 1 calc R U . . .
C22 C 0.1600(2) 1.00834(14) 0.08557(11) 0.0429(4) Uani 1 1 d . . . . .
H22A H 0.092673 1.069833 0.089052 0.064 Uiso 1 1 calc R U . . .
H22B H 0.133719 0.961356 0.059381 0.064 Uiso 1 1 calc R U . . .
H22C H 0.242470 1.025508 0.057479 0.064 Uiso 1 1 calc R U . . .
C23 C 0.0428(2) 0.93965(19) 0.20635(15) 0.0645(8) Uani 1 1 d . . . . .
H23A H -0.021525 1.002844 0.204037 0.097 Uiso 1 1 calc R U . . .
H23B H 0.046969 0.913848 0.259119 0.097 Uiso 1 1 calc R U . . .
H23C H 0.017236 0.889901 0.182443 0.097 Uiso 1 1 calc R U . . .
C24 C 0.80279(14) 0.48907(11) 0.31123(8) 0.0230(3) Uani 1 1 d . . . . .
C25 C 0.88434(15) 0.39291(13) 0.30667(10) 0.0318(4) Uani 1 1 d . . . . .
C26 C 0.96374(17) 0.35564(15) 0.36022(11) 0.0396(4) Uani 1 1 d . . . . .
H26 H 1.018117 0.290704 0.357928 0.048 Uiso 1 1 calc R U . . .
C27 C 0.96466(17) 0.41093(18) 0.41596(10) 0.0453(5) Uani 1 1 d . . . . .
H27 H 1.016354 0.383073 0.453311 0.054 Uiso 1 1 calc R U . . .
C28 C 0.89077(17) 0.50695(18) 0.41804(10) 0.0432(5) Uani 1 1 d . . . . .
H28 H 0.894478 0.545317 0.456149 0.052 Uiso 1 1 calc R U . . .
C29 C 0.80984(15) 0.54965(14) 0.36507(9) 0.0299(3) Uani 1 1 d . . . . .
C30 C 0.89624(19) 0.33015(14) 0.24229(14) 0.0481(5) Uani 1 1 d . . . . .
H30 H 0.828690 0.365020 0.211607 0.058 Uiso 1 1 calc R U . . .
C31 C 0.8724(2) 0.22348(17) 0.26962(19) 0.0685(8) Uani 1 1 d . . . . .
H31A H 0.932169 0.189442 0.303749 0.103 Uiso 1 1 calc R U . . .
H31B H 0.887554 0.185795 0.226284 0.103 Uiso 1 1 calc R U . . .
H31C H 0.782332 0.226682 0.296378 0.103 Uiso 1 1 calc R U . . .
C32 C 1.0284(2) 0.32389(16) 0.19063(12) 0.0484(5) Uani 1 1 d . . . . .
H32A H 1.042303 0.392092 0.170206 0.073 Uiso 1 1 calc R U . . .
H32B H 1.031493 0.285675 0.149141 0.073 Uiso 1 1 calc R U . . .
H32C H 1.096822 0.289853 0.219229 0.073 Uiso 1 1 calc R U . . .
C33 C 0.74238(17) 0.65954(14) 0.36365(10) 0.0357(4) Uani 1 1 d . . . . .
H33 H 0.664988 0.668953 0.339032 0.043 Uiso 1 1 calc R U . . .
C34 C 0.6948(2) 0.69443(18) 0.44237(12) 0.0499(5) Uani 1 1 d . . . . .
H34A H 0.639500 0.649678 0.473805 0.075 Uiso 1 1 calc R U . . .
H34B H 0.644478 0.763597 0.437934 0.075 Uiso 1 1 calc R U . . .
H34C H 0.769893 0.692271 0.465567 0.075 Uiso 1 1 calc R U . . .
C35 C 0.8346(2) 0.72698(17) 0.31615(12) 0.0474(5) Uani 1 1 d . . . . .
H35A H 0.913703 0.715845 0.337550 0.071 Uiso 1 1 calc R U . . .
H35B H 0.790958 0.797929 0.316396 0.071 Uiso 1 1 calc R U . . .
H35C H 0.857733 0.710138 0.264248 0.071 Uiso 1 1 calc R U . . .
C36 C 0.34116(16) 0.66071(12) 0.37724(8) 0.0280(3) Uani 1 1 d . . . . .
C37 C 0.36183(19) 0.76082(13) 0.39532(10) 0.0372(4) Uani 1 1 d . . . . .
H37A H 0.332401 0.765664 0.449382 0.056 Uiso 1 1 calc R U . . .
H37B H 0.311732 0.817035 0.366732 0.056 Uiso 1 1 calc R U . . .
H37C H 0.454560 0.763737 0.381408 0.056 Uiso 1 1 calc R U . . .
C38 C 0.19486(17) 0.65929(15) 0.39164(10) 0.0376(4) Uani 1 1 d . . . . .
H38A H 0.182957 0.591159 0.388897 0.056 Uiso 1 1 calc R U . . .
H38B H 0.154045 0.706771 0.353420 0.056 Uiso 1 1 calc R U . . .
H38C H 0.154328 0.679028 0.441785 0.056 Uiso 1 1 calc R U . . .
C39 C 0.40579(17) 0.57562(13) 0.43035(9) 0.0312(3) Uani 1 1 d . . . . .
H39A H 0.499591 0.574451 0.421165 0.047 Uiso 1 1 calc R U . . .
H39B H 0.391100 0.510898 0.421146 0.047 Uiso 1 1 calc R U . . .
H39C H 0.368057 0.587049 0.482718 0.047 Uiso 1 1 calc R U . . .
C40 C 0.31700(17) 0.38353(15) 0.22184(11) 0.0393(4) Uani 1 1 d . . . . .
H40 H 0.326027 0.404210 0.169174 0.047 Uiso 1 1 calc R U . . .
C41 C 0.27391(15) 0.44775(14) 0.27905(10) 0.0339(4) Uani 1 1 d . . . . .
H41 H 0.247087 0.519033 0.271961 0.041 Uiso 1 1 calc R U . . .
C42 C 0.27798(16) 0.38667(16) 0.34871(11) 0.0407(4) Uani 1 1 d . . . . .
H42 H 0.255971 0.410025 0.396876 0.049 Uiso 1 1 calc R U . . .
C43 C 0.32046(19) 0.28456(16) 0.33471(14) 0.0504(5) Uani 1 1 d . . . . .
H43 H 0.330648 0.227765 0.371844 0.060 Uiso 1 1 calc R U . . .
C44 C 0.34474(19) 0.28193(16) 0.25683(15) 0.0502(5) Uani 1 1 d . . . . .
H44 H 0.374347 0.223199 0.231659 0.060 Uiso 1 1 calc R U . . .
C45 C 0.58707(16) 0.35363(12) 0.20411(9) 0.0287(3) Uani 1 1 d . . . . .
C46 C 0.55733(16) 0.33755(12) 0.35473(9) 0.0290(3) Uani 1 1 d . . . . .
C52A C 0.3329(8) -0.0129(6) 0.4790(4) 0.087(2) Uani 0.473(12) 1 d G U P A 1
H52A H 0.414606 -0.045114 0.453179 0.104 Uiso 0.473(12) 1 calc R U P A 1
C47A C 0.2391(11) 0.0426(6) 0.4385(2) 0.083(2) Uani 0.473(12) 1 d G U P A 1
H47A H 0.256698 0.048238 0.384995 0.100 Uiso 0.473(12) 1 calc R U P A 1
C48A C 0.1196(10) 0.0897(6) 0.4763(4) 0.092(2) Uani 0.473(12) 1 d G U P A 1
H48A H 0.055458 0.127632 0.448581 0.110 Uiso 0.473(12) 1 calc R U P A 1
C49A C 0.0938(7) 0.0814(7) 0.5545(4) 0.095(2) Uani 0.473(12) 1 d G U P A 1
H49A H 0.012124 0.113675 0.580350 0.114 Uiso 0.473(12) 1 calc R U P A 1
C50A C 0.1876(8) 0.0260(8) 0.5950(2) 0.090(2) Uani 0.473(12) 1 d G U P A 1
H50A H 0.170030 0.020324 0.648535 0.108 Uiso 0.473(12) 1 calc R U P A 1
C51A C 0.3072(7) -0.0212(6) 0.5573(3) 0.090(2) Uani 0.473(12) 1 d G U P A 1
H51A H 0.371272 -0.059071 0.584951 0.108 Uiso 0.473(12) 1 calc R U P A 1
C51B C 0.2929(6) -0.0089(5) 0.5288(5) 0.097(2) Uani 0.527(12) 1 d G U P A 2
H51B H 0.371417 -0.050301 0.540745 0.116 Uiso 0.527(12) 1 calc R U P A 2
C52B C 0.2774(7) 0.0155(4) 0.4541(4) 0.086(2) Uani 0.527(12) 1 d G U P A 2
H52B H 0.345217 -0.009360 0.414982 0.103 Uiso 0.527(12) 1 calc R U P A 2
C47B C 0.1625(8) 0.0761(4) 0.43667(18) 0.0712(18) Uani 0.527(12) 1 d G U P A 2
H47B H 0.151879 0.092696 0.385616 0.085 Uiso 0.527(12) 1 calc R U P A 2
C48B C 0.0632(6) 0.1124(4) 0.4939(3) 0.0740(17) Uani 0.527(12) 1 d G U P A 2
H48B H -0.015260 0.153811 0.482011 0.089 Uiso 0.527(12) 1 calc R U P A 2
C49B C 0.0788(6) 0.0881(6) 0.5686(2) 0.0806(19) Uani 0.527(12) 1 d G U P A 2
H49B H 0.010938 0.112872 0.607774 0.097 Uiso 0.527(12) 1 calc R U P A 2
C50B C 0.1936(7) 0.0274(7) 0.5861(3) 0.087(2) Uani 0.527(12) 1 d G U P A 2
H50B H 0.204275 0.010816 0.637142 0.104 Uiso 0.527(12) 1 calc R U P A 2
C54A C 0.5956(4) -0.1019(2) 0.2161(3) 0.0622(15) Uani 0.638(9) 1 d G . P B 1
H54A H 0.562379 -0.162311 0.230974 0.075 Uiso 0.638(9) 1 calc R U P B 1
C55A C 0.6771(4) -0.0886(3) 0.1467(3) 0.0606(16) Uani 0.638(9) 1 d G . P B 1
H55A H 0.699708 -0.139809 0.114161 0.073 Uiso 0.638(9) 1 calc R U P B 1
C56A C 0.7257(3) -0.0002(5) 0.12490(13) 0.0694(17) Uani 0.638(9) 1 d G . P B 1
H56A H 0.781469 0.008948 0.077476 0.083 Uiso 0.638(9) 1 calc R U P B 1
C57A C 0.6927(5) 0.0748(3) 0.1725(3) 0.0614(16) Uani 0.638(9) 1 d G . P B 1
H57A H 0.725903 0.135205 0.157603 0.074 Uiso 0.638(9) 1 calc R U P B 1
C58A C 0.6111(4) 0.0614(3) 0.2419(3) 0.0570(15) Uani 0.638(9) 1 d G . P B 1
H58A H 0.588575 0.112705 0.274417 0.068 Uiso 0.638(9) 1 calc R U P B 1
C53A C 0.5626(3) -0.0269(5) 0.26368(15) 0.0698(16) Uani 0.638(9) 1 d G . P B 1
H53A H 0.506811 -0.036052 0.311103 0.084 Uiso 0.638(9) 1 calc R U P B 1
C58B C 0.5712(7) 0.0265(6) 0.2559(3) 0.057(2) Uani 0.362(9) 1 d G U P B 2
H58B H 0.521408 0.055378 0.299543 0.069 Uiso 0.362(9) 1 calc R U P B 2
C53B C 0.5666(6) -0.0711(6) 0.2462(4) 0.060(2) Uani 0.362(9) 1 d G U P B 2
H53B H 0.513670 -0.108978 0.283121 0.071 Uiso 0.362(9) 1 calc R U P B 2
C54B C 0.6394(9) -0.1133(3) 0.1824(5) 0.0564(19) Uani 0.362(9) 1 d G U P B 2
H54B H 0.636281 -0.180028 0.175716 0.068 Uiso 0.362(9) 1 calc R U P B 2
C55B C 0.7169(8) -0.0579(6) 0.1283(3) 0.0544(19) Uani 0.362(9) 1 d G U P B 2
H55B H 0.766630 -0.086723 0.084732 0.065 Uiso 0.362(9) 1 calc R U P B 2
C56B C 0.7215(5) 0.0398(5) 0.1381(4) 0.0526(19) Uani 0.362(9) 1 d G U P B 2
H56B H 0.774371 0.077633 0.101151 0.063 Uiso 0.362(9) 1 calc R U P B 2
C57B C 0.6486(8) 0.0820(3) 0.2019(5) 0.0527(18) Uani 0.362(9) 1 d G U P B 2
H57B H 0.651760 0.148685 0.208556 0.063 Uiso 0.362(9) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Al1 2.3860(5) . ?
Fe1 C40 2.0870(17) . ?
Fe1 C41 2.1018(16) . ?
Fe1 C42 2.0860(17) . ?
Fe1 C43 2.1037(18) . ?
Fe1 C44 2.1047(18) . ?
Fe1 C45 1.7390(17) . ?
Fe1 C46 1.7480(17) . ?
Al1 O1 1.9204(10) . ?
Al1 N1 1.8946(12) . ?
Al1 N2 1.8810(13) . ?
O1 C1 1.4212(16) . ?
O1 C13 1.4181(16) . ?
O2 C45 1.157(2) . ?
O3 C46 1.155(2) . ?
N1 C2 1.3942(18) . ?
N1 C24 1.4405(18) . ?
N2 C12 1.3907(18) . ?
N2 C36 1.4845(18) . ?
C1 C2 1.3908(19) . ?
C1 C6 1.367(2) . ?
C2 C3 1.400(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.400(2) . ?
C4 C5 1.405(2) . ?
C4 C14 1.5417(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.402(2) . ?
C6 C7 1.5452(19) . ?
C7 C8 1.5414(19) . ?
C7 C18 1.529(2) . ?
C7 C19 1.544(2) . ?
C8 C9 1.403(2) . ?
C8 C13 1.369(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.398(2) . ?
C10 C11 1.403(2) . ?
C10 C20 1.537(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.406(2) . ?
C12 C13 1.399(2) . ?
C14 C15 1.534(2) . ?
C14 C16 1.523(2) . ?
C14 C17 1.524(2) . ?
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 1.525(3) . ?
C20 C22 1.525(2) . ?
C20 C23 1.539(3) . ?
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 C25 1.413(2) . ?
C24 C29 1.409(2) . ?
C25 C26 1.395(2) . ?
C25 C30 1.534(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.367(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.377(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.408(2) . ?
C29 C33 1.516(3) . ?
C30 H30 1.0000 . ?
C30 C31 1.525(3) . ?
C30 C32 1.519(3) . ?
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 1.537(2) . ?
C33 C35 1.539(3) . ?
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 C37 1.533(2) . ?
C36 C38 1.537(2) . ?
C36 C39 1.531(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C41 1.411(3) . ?
C40 C44 1.430(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.411(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.418(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.397(3) . ?
C44 H44 0.9500 . ?
C52A H52A 0.9500 . ?
C52A C47A 1.3900 . ?
C52A C51A 1.3900 . ?
C47A H47A 0.9500 . ?
C47A C48A 1.3900 . ?
C48A H48A 0.9500 . ?
C48A C49A 1.3900 . ?
C49A H49A 0.9500 . ?
C49A C50A 1.3900 . ?
C50A H50A 0.9500 . ?
C50A C51A 1.3900 . ?
C51A H51A 0.9500 . ?
C51B H51B 0.9500 . ?
C51B C52B 1.3900 . ?
C51B C50B 1.3900 . ?
C52B H52B 0.9500 . ?
C52B C47B 1.3900 . ?
C47B H47B 0.9500 . ?
C47B C48B 1.3900 . ?
C48B H48B 0.9500 . ?
C48B C49B 1.3900 . ?
C49B H49B 0.9500 . ?
C49B C50B 1.3900 . ?
C50B H50B 0.9500 . ?
C54A H54A 0.9500 . ?
C54A C55A 1.3900 . ?
C54A C53A 1.3900 . ?
C55A H55A 0.9500 . ?
C55A C56A 1.3900 . ?
C56A H56A 0.9500 . ?
C56A C57A 1.3900 . ?
C57A H57A 0.9500 . ?
C57A C58A 1.3900 . ?
C58A H58A 0.9500 . ?
C58A C53A 1.3900 . ?
C53A H53A 0.9500 . ?
C58B H58B 0.9500 . ?
C58B C53B 1.3900 . ?
C58B C57B 1.3900 . ?
C53B H53B 0.9500 . ?
C53B C54B 1.3900 . ?
C54B H54B 0.9500 . ?
C54B C55B 1.3900 . ?
C55B H55B 0.9500 . ?
C55B C56B 1.3900 . ?
C56B H56B 0.9500 . ?
C56B C57B 1.3900 . ?
C57B H57B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C40 Fe1 Al1 110.58(6) . . ?
C40 Fe1 C41 39.36(7) . . ?
C40 Fe1 C43 66.01(8) . . ?
C40 Fe1 C44 39.89(8) . . ?
C41 Fe1 Al1 89.35(5) . . ?
C41 Fe1 C43 66.16(8) . . ?
C41 Fe1 C44 66.33(8) . . ?
C42 Fe1 Al1 106.17(6) . . ?
C42 Fe1 C40 66.04(8) . . ?
C42 Fe1 C41 39.37(7) . . ?
C42 Fe1 C43 39.55(9) . . ?
C42 Fe1 C44 65.92(9) . . ?
C43 Fe1 Al1 145.32(7) . . ?
C43 Fe1 C44 38.78(10) . . ?
C44 Fe1 Al1 150.47(6) . . ?
C45 Fe1 Al1 81.76(5) . . ?
C45 Fe1 C40 93.02(8) . . ?
C45 Fe1 C41 123.51(7) . . ?
C45 Fe1 C42 159.01(8) . . ?
C45 Fe1 C43 131.86(9) . . ?
C45 Fe1 C44 97.45(9) . . ?
C45 Fe1 C46 100.64(7) . . ?
C46 Fe1 Al1 81.51(5) . . ?
C46 Fe1 C40 163.07(8) . . ?
C46 Fe1 C41 133.11(7) . . ?
C46 Fe1 C42 99.76(8) . . ?
C46 Fe1 C43 97.24(8) . . ?
C46 Fe1 C44 127.15(9) . . ?
O1 Al1 Fe1 110.95(3) . . ?
N1 Al1 Fe1 119.06(4) . . ?
N1 Al1 O1 85.08(5) . . ?
N2 Al1 Fe1 118.56(4) . . ?
N2 Al1 O1 85.20(5) . . ?
N2 Al1 N1 121.19(6) . . ?
C1 O1 Al1 112.33(8) . . ?
C13 O1 Al1 112.03(8) . . ?
C13 O1 C1 110.98(10) . . ?
C2 N1 Al1 112.62(9) . . ?
C2 N1 C24 117.19(11) . . ?
C24 N1 Al1 130.19(9) . . ?
C12 N2 Al1 113.02(9) . . ?
C12 N2 C36 121.23(12) . . ?
C36 N2 Al1 125.75(10) . . ?
C2 C1 O1 113.46(12) . . ?
C6 C1 O1 118.64(12) . . ?
C6 C1 C2 127.33(13) . . ?
N1 C2 C3 128.71(13) . . ?
C1 C2 N1 116.51(12) . . ?
C1 C2 C3 114.73(13) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.35(13) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 119.93(13) . . ?
C3 C4 C14 119.43(13) . . ?
C5 C4 C14 120.63(13) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.51(13) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 115.84(13) . . ?
C1 C6 C7 116.42(12) . . ?
C5 C6 C7 127.69(13) . . ?
C8 C7 C6 105.94(11) . . ?
C8 C7 C19 109.13(12) . . ?
C18 C7 C6 111.85(12) . . ?
C18 C7 C8 111.77(12) . . ?
C18 C7 C19 109.13(13) . . ?
C19 C7 C6 108.93(12) . . ?
C9 C8 C7 126.86(13) . . ?
C13 C8 C7 117.01(12) . . ?
C13 C8 C9 116.08(13) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.88(13) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 C11 120.43(14) . . ?
C9 C10 C20 121.95(14) . . ?
C11 C10 C20 117.50(14) . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.89(14) . . ?
C12 C11 H11 119.1 . . ?
N2 C12 C11 130.86(13) . . ?
N2 C12 C13 115.92(12) . . ?
C13 C12 C11 113.19(13) . . ?
C8 C13 O1 118.07(12) . . ?
C8 C13 C12 127.80(13) . . ?
C12 C13 O1 113.48(12) . . ?
C15 C14 C4 108.06(13) . . ?
C16 C14 C4 112.09(13) . . ?
C16 C14 C15 108.36(17) . . ?
C16 C14 C17 108.38(15) . . ?
C17 C14 C4 111.78(13) . . ?
C17 C14 C15 108.03(16) . . ?
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 . . ?
C10 C20 C23 110.52(15) . . ?
C21 C20 C10 108.11(16) . . ?
C21 C20 C23 111.0(2) . . ?
C22 C20 C10 112.22(15) . . ?
C22 C20 C21 108.62(18) . . ?
C22 C20 C23 106.37(17) . . ?
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 . . ?
C25 C24 N1 119.89(14) . . ?
C29 C24 N1 119.74(14) . . ?
C29 C24 C25 120.36(14) . . ?
C24 C25 C30 122.84(14) . . ?
C26 C25 C24 118.89(17) . . ?
C26 C25 C30 118.15(16) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.13(18) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.10(16) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.61(18) . . ?
C29 C28 H28 119.2 . . ?
C24 C29 C33 122.33(14) . . ?
C28 C29 C24 117.61(17) . . ?
C28 C29 C33 119.90(16) . . ?
C25 C30 H30 107.6 . . ?
C31 C30 C25 113.3(2) . . ?
C31 C30 H30 107.6 . . ?
C32 C30 C25 111.60(15) . . ?
C32 C30 H30 107.6 . . ?
C32 C30 C31 108.83(17) . . ?
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 . . ?
C29 C33 H33 108.1 . . ?
C29 C33 C34 113.51(17) . . ?
C29 C33 C35 109.96(15) . . ?
C34 C33 H33 108.1 . . ?
C34 C33 C35 108.98(15) . . ?
C35 C33 H33 108.1 . . ?
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 . . ?
N2 C36 C37 112.05(13) . . ?
N2 C36 C38 112.05(14) . . ?
N2 C36 C39 106.20(12) . . ?
C37 C36 C38 110.06(14) . . ?
C39 C36 C37 107.91(14) . . ?
C39 C36 C38 108.34(13) . . ?
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 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Fe1 C40 H40 124.1 . . ?
C41 C40 Fe1 70.88(10) . . ?
C41 C40 H40 125.9 . . ?
C41 C40 C44 108.20(18) . . ?
C44 C40 Fe1 70.72(10) . . ?
C44 C40 H40 125.9 . . ?
Fe1 C41 H41 125.8 . . ?
C40 C41 Fe1 69.76(10) . . ?
C40 C41 H41 126.3 . . ?
C42 C41 Fe1 69.71(10) . . ?
C42 C41 C40 107.41(17) . . ?
C42 C41 H41 126.3 . . ?
Fe1 C42 H42 124.0 . . ?
C41 C42 Fe1 70.92(10) . . ?
C41 C42 H42 125.8 . . ?
C41 C42 C43 108.49(19) . . ?
C43 C42 Fe1 70.89(11) . . ?
C43 C42 H42 125.8 . . ?
Fe1 C43 H43 125.5 . . ?
C42 C43 Fe1 69.55(10) . . ?
C42 C43 H43 125.9 . . ?
C44 C43 Fe1 70.65(11) . . ?
C44 C43 C42 108.18(18) . . ?
C44 C43 H43 125.9 . . ?
Fe1 C44 H44 125.5 . . ?
C40 C44 Fe1 69.39(10) . . ?
C40 C44 H44 126.2 . . ?
C43 C44 Fe1 70.57(11) . . ?
C43 C44 C40 107.69(19) . . ?
C43 C44 H44 126.2 . . ?
O2 C45 Fe1 174.08(14) . . ?
O3 C46 Fe1 176.14(15) . . ?
C47A C52A H52A 120.0 . . ?
C47A C52A C51A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C52A C47A H47A 120.0 . . ?
C48A C47A C52A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C47A C48A C49A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
C50A C49A C48A 120.0 . . ?
C50A C49A H49A 120.0 . . ?
C49A C50A H50A 120.0 . . ?
C49A C50A C51A 120.0 . . ?
C51A C50A H50A 120.0 . . ?
C52A C51A H51A 120.0 . . ?
C50A C51A C52A 120.0 . . ?
C50A C51A H51A 120.0 . . ?
C52B C51B H51B 120.0 . . ?
C52B C51B C50B 120.0 . . ?
C50B C51B H51B 120.0 . . ?
C51B C52B H52B 120.0 . . ?
C47B C52B C51B 120.0 . . ?
C47B C52B H52B 120.0 . . ?
C52B C47B H47B 120.0 . . ?
C48B C47B C52B 120.0 . . ?
C48B C47B H47B 120.0 . . ?
C47B C48B H48B 120.0 . . ?
C47B C48B C49B 120.0 . . ?
C49B C48B H48B 120.0 . . ?
C48B C49B H49B 120.0 . . ?
C50B C49B C48B 120.0 . . ?
C50B C49B H49B 120.0 . . ?
C51B C50B H50B 120.0 . . ?
C49B C50B C51B 120.0 . . ?
C49B C50B H50B 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C55A C54A C53A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C54A C55A H55A 120.0 . . ?
C54A C55A C56A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C55A C56A H56A 120.0 . . ?
C55A C56A C57A 120.0 . . ?
C57A C56A H56A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C58A C57A C56A 120.0 . . ?
C58A C57A H57A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C53A C58A C57A 120.0 . . ?
C53A C58A H58A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C58A C53A C54A 120.0 . . ?
C58A C53A H53A 120.0 . . ?
C53B C58B H58B 120.0 . . ?
C53B C58B C57B 120.0 . . ?
C57B C58B H58B 120.0 . . ?
C58B C53B H53B 120.0 . . ?
C58B C53B C54B 120.0 . . ?
C54B C53B H53B 120.0 . . ?
C53B C54B H54B 120.0 . . ?
C53B C54B C55B 120.0 . . ?
C55B C54B H54B 120.0 . . ?
C54B C55B H55B 120.0 . . ?
C56B C55B C54B 120.0 . . ?
C56B C55B H55B 120.0 . . ?
C55B C56B H56B 120.0 . . ?
C55B C56B C57B 120.0 . . ?
C57B C56B H56B 120.0 . . ?
C58B C57B H57B 120.0 . . ?
C56B C57B C58B 120.0 . . ?
C56B C57B H57B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 Al1 N1 C2 111.21(9) . . . . ?
Fe1 Al1 N1 C24 -69.63(13) . . . . ?
Fe1 Al1 N2 C12 -105.81(10) . . . . ?
Fe1 Al1 N2 C36 74.14(13) . . . . ?
Fe1 C40 C41 C42 -59.80(12) . . . . ?
Fe1 C40 C44 C43 60.46(13) . . . . ?
Fe1 C41 C42 C43 -61.25(12) . . . . ?
Fe1 C42 C43 C44 -60.35(13) . . . . ?
Fe1 C43 C44 C40 -59.71(12) . . . . ?
Al1 O1 C1 C2 0.34(14) . . . . ?
Al1 O1 C1 C6 -171.67(10) . . . . ?
Al1 O1 C13 C8 173.17(10) . . . . ?
Al1 O1 C13 C12 1.66(14) . . . . ?
Al1 N1 C2 C1 0.28(15) . . . . ?
Al1 N1 C2 C3 177.55(12) . . . . ?
Al1 N1 C24 C25 97.85(16) . . . . ?
Al1 N1 C24 C29 -82.81(17) . . . . ?
Al1 N2 C12 C11 176.27(14) . . . . ?
Al1 N2 C12 C13 -6.03(16) . . . . ?
Al1 N2 C36 C37 122.02(13) . . . . ?
Al1 N2 C36 C38 -113.69(14) . . . . ?
Al1 N2 C36 C39 4.42(18) . . . . ?
O1 Al1 N1 C2 -0.06(9) . . . . ?
O1 Al1 N1 C24 179.10(13) . . . . ?
O1 Al1 N2 C12 5.46(10) . . . . ?
O1 Al1 N2 C36 -174.59(13) . . . . ?
O1 C1 C2 N1 -0.41(17) . . . . ?
O1 C1 C2 C3 -178.07(11) . . . . ?
O1 C1 C6 C5 176.95(12) . . . . ?
O1 C1 C6 C7 -0.63(18) . . . . ?
N1 Al1 N2 C12 86.75(11) . . . . ?
N1 Al1 N2 C36 -93.29(13) . . . . ?
N1 C2 C3 C4 -174.23(13) . . . . ?
N1 C24 C25 C26 -175.34(14) . . . . ?
N1 C24 C25 C30 8.7(2) . . . . ?
N1 C24 C29 C28 174.55(14) . . . . ?
N1 C24 C29 C33 -10.2(2) . . . . ?
N2 Al1 N1 C2 -81.42(11) . . . . ?
N2 Al1 N1 C24 97.74(13) . . . . ?
N2 C12 C13 O1 2.80(18) . . . . ?
N2 C12 C13 C8 -167.71(14) . . . . ?
C1 O1 C13 C8 46.72(16) . . . . ?
C1 O1 C13 C12 -124.79(13) . . . . ?
C1 C2 C3 C4 3.1(2) . . . . ?
C1 C6 C7 C8 41.87(16) . . . . ?
C1 C6 C7 C18 163.88(13) . . . . ?
C1 C6 C7 C19 -75.40(16) . . . . ?
C2 N1 C24 C25 -83.03(17) . . . . ?
C2 N1 C24 C29 96.32(16) . . . . ?
C2 C1 C6 C5 6.2(2) . . . . ?
C2 C1 C6 C7 -171.42(13) . . . . ?
C2 C3 C4 C5 0.7(2) . . . . ?
C2 C3 C4 C14 -178.05(13) . . . . ?
C3 C4 C5 C6 -1.5(2) . . . . ?
C3 C4 C14 C15 95.29(18) . . . . ?
C3 C4 C14 C16 -24.0(2) . . . . ?
C3 C4 C14 C17 -145.97(15) . . . . ?
C4 C5 C6 C1 -1.6(2) . . . . ?
C4 C5 C6 C7 175.67(13) . . . . ?
C5 C4 C14 C15 -83.44(18) . . . . ?
C5 C4 C14 C16 157.23(16) . . . . ?
C5 C4 C14 C17 35.3(2) . . . . ?
C5 C6 C7 C8 -135.38(15) . . . . ?
C5 C6 C7 C18 -13.4(2) . . . . ?
C5 C6 C7 C19 107.34(16) . . . . ?
C6 C1 C2 N1 170.77(13) . . . . ?
C6 C1 C2 C3 -6.9(2) . . . . ?
C6 C7 C8 C9 136.42(15) . . . . ?
C6 C7 C8 C13 -40.65(17) . . . . ?
C7 C8 C9 C10 -175.14(14) . . . . ?
C7 C8 C13 O1 -1.98(19) . . . . ?
C7 C8 C13 C12 168.15(14) . . . . ?
C8 C9 C10 C11 2.8(2) . . . . ?
C8 C9 C10 C20 178.74(15) . . . . ?
C9 C8 C13 O1 -179.37(12) . . . . ?
C9 C8 C13 C12 -9.2(2) . . . . ?
C9 C10 C11 C12 -1.4(2) . . . . ?
C9 C10 C20 C21 -103.0(2) . . . . ?
C9 C10 C20 C22 16.8(2) . . . . ?
C9 C10 C20 C23 135.38(19) . . . . ?
C10 C11 C12 N2 173.20(15) . . . . ?
C10 C11 C12 C13 -4.6(2) . . . . ?
C11 C10 C20 C21 73.1(2) . . . . ?
C11 C10 C20 C22 -167.17(16) . . . . ?
C11 C10 C20 C23 -48.6(2) . . . . ?
C11 C12 C13 O1 -179.09(12) . . . . ?
C11 C12 C13 C8 10.4(2) . . . . ?
C12 N2 C36 C37 -58.03(19) . . . . ?
C12 N2 C36 C38 66.26(18) . . . . ?
C12 N2 C36 C39 -175.63(13) . . . . ?
C13 O1 C1 C2 126.63(12) . . . . ?
C13 O1 C1 C6 -45.39(16) . . . . ?
C13 C8 C9 C10 1.9(2) . . . . ?
C14 C4 C5 C6 177.22(13) . . . . ?
C18 C7 C8 C9 14.4(2) . . . . ?
C18 C7 C8 C13 -162.71(13) . . . . ?
C19 C7 C8 C9 -106.44(17) . . . . ?
C19 C7 C8 C13 76.49(16) . . . . ?
C20 C10 C11 C12 -177.45(15) . . . . ?
C24 N1 C2 C1 -179.00(12) . . . . ?
C24 N1 C2 C3 -1.7(2) . . . . ?
C24 C25 C26 C27 -0.7(3) . . . . ?
C24 C25 C30 C31 -126.91(18) . . . . ?
C24 C25 C30 C32 109.80(18) . . . . ?
C24 C29 C33 C34 147.24(16) . . . . ?
C24 C29 C33 C35 -90.40(19) . . . . ?
C25 C24 C29 C28 -6.1(2) . . . . ?
C25 C24 C29 C33 169.13(14) . . . . ?
C25 C26 C27 C28 -2.9(3) . . . . ?
C26 C25 C30 C31 57.1(2) . . . . ?
C26 C25 C30 C32 -66.1(2) . . . . ?
C26 C27 C28 C29 2.0(3) . . . . ?
C27 C28 C29 C24 2.5(3) . . . . ?
C27 C28 C29 C33 -172.87(17) . . . . ?
C28 C29 C33 C34 -37.6(2) . . . . ?
C28 C29 C33 C35 84.74(19) . . . . ?
C29 C24 C25 C26 5.3(2) . . . . ?
C29 C24 C25 C30 -170.61(16) . . . . ?
C30 C25 C26 C27 175.37(17) . . . . ?
C36 N2 C12 C11 -3.7(2) . . . . ?
C36 N2 C12 C13 174.01(13) . . . . ?
C40 C41 C42 Fe1 59.83(12) . . . . ?
C40 C41 C42 C43 -1.42(19) . . . . ?
C41 C40 C44 Fe1 -61.30(12) . . . . ?
C41 C40 C44 C43 -0.8(2) . . . . ?
C41 C42 C43 Fe1 61.27(12) . . . . ?
C41 C42 C43 C44 0.9(2) . . . . ?
C42 C43 C44 Fe1 59.67(13) . . . . ?
C42 C43 C44 C40 0.0(2) . . . . ?
C44 C40 C41 Fe1 61.19(12) . . . . ?
C44 C40 C41 C42 1.39(19) . . . . ?
C52A C47A C48A C49A 0.0 . . . . ?
C47A C52A C51A C50A 0.0 . . . . ?
C47A C48A C49A C50A 0.0 . . . . ?
C48A C49A C50A C51A 0.0 . . . . ?
C49A C50A C51A C52A 0.0 . . . . ?
C51A C52A C47A C48A 0.0 . . . . ?
C51B C52B C47B C48B 0.0 . . . . ?
C52B C51B C50B C49B 0.0 . . . . ?
C52B C47B C48B C49B 0.0 . . . . ?
C47B C48B C49B C50B 0.0 . . . . ?
C48B C49B C50B C51B 0.0 . . . . ?
C50B C51B C52B C47B 0.0 . . . . ?
C54A C55A C56A C57A 0.0 . . . . ?
C55A C54A C53A C58A 0.0 . . . . ?
C55A C56A C57A C58A 0.0 . . . . ?
C56A C57A C58A C53A 0.0 . . . . ?
C57A C58A C53A C54A 0.0 . . . . ?
C53A C54A C55A C56A 0.0 . . . . ?
C58B C53B C54B C55B 0.0 . . . . ?
C53B C58B C57B C56B 0.0 . . . . ?
C53B C54B C55B C56B 0.0 . . . . ?
C54B C55B C56B C57B 0.0 . . . . ?
C55B C56B C57B C58B 0.0 . . . . ?
C57B C58B C53B C54B 0.0 . . . . ?

_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
;
####################################################################### 
# 
# 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_(DAS)AlFp
_database_code_depnum_ccdc_archive 'CCDC 2359918'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;Australian National University
Australia
;
_audit_update_record             
;
2024-06-02 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_audit_creation_date             2024-06-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C43 H49 Al Fe N2 O2 Si), C6 H12'
_chemical_formula_sum            'C92 H110 Al2 Fe2 N4 O4 Si2'
_chemical_formula_weight         1557.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.4527(2)
_cell_length_b                   19.4412(2)
_cell_length_c                   44.6082(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16870.1(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    22592
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      77.5530
_cell_measurement_theta_min      3.0190
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.530
_exptl_absorpt_coefficient_mu    3.634
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73923
_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_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             6624
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            72374
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.112
_diffrn_reflns_theta_min         3.014
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -96.00 -41.00   0.50    5.00    --  -46.57 -45.00  53.00  110
  2  ω     94.00 178.00   0.50   20.00    --  107.75  45.00-156.00  168
  3  ω     35.00  60.00   0.50   20.00    --  107.75 -45.00  53.00   50
  4  ω     46.00  81.00   0.50   20.00    --  107.75 -81.00-144.00   70
  5  ω    117.00 160.00   0.50   20.00    --  107.75 106.00  65.00   86
  6  ω    -22.00  18.00   0.50    5.00    --  -46.57  38.00-120.00   80
  7  ω     -8.00  27.00   0.50    5.00    --  -46.57  19.00 -30.00   70
  8  ω     -4.00  30.00   0.50    5.00    --  -46.57  19.00-150.00   68
  9  ω    -22.00   3.00   0.50    5.00    --  -46.57  38.00   0.00   50
 10  ω      4.00  29.00   0.50    5.00    --  -46.57  19.00-180.00   50
 11  ω     32.00  59.00   0.50   20.00    --  107.75 -30.00 -90.00   54
 12  ω     32.00  59.00   0.50   20.00    --  107.75 -30.00-180.00   54
 13  ω     40.00  87.00   0.50   20.00    --  107.75 -61.00   0.00   94
 14  ω     33.00  59.00   0.50   20.00    --  107.75 -30.00  60.00   52
 15  ω     34.00  59.00   0.50   20.00    --  107.75 -30.00  30.00   50
 16  ω     32.00  57.00   0.50   20.00    --  107.75 -30.00-150.00   50
 17  ω     32.00  58.00   0.50   20.00    --  107.75 -30.00-120.00   52
 18  ω     83.00 114.00   0.50   20.00    --  107.75 -81.00-144.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14131
_reflns_number_total             17462
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       '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)'
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1017
_refine_ls_number_reflns         17462
_refine_ls_number_restraints     106
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0559P)²+8.8226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1204
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C50-C46 = C47-C46 = C48-C47 = C48-C49 = C50-C49
 1.4 with sigma of 0.008
 C46A-C50A = C49A-C48A = C49A-C50A = C47A-C48A = C47A-C46A
 1.4 with sigma of 0.008
3. Uiso/Uaniso restraints and constraints
C46A \\sim C47A \\sim C48A \\sim C49A \\sim C50A: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 2A
C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
C87 \\sim C88 \\sim C89 \\sim C90 \\sim C91 \\sim C92: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
4. Others
 Sof(C46A)=Sof(H46A)=Sof(C47A)=Sof(H47A)=Sof(C48A)=Sof(H48A)=Sof(C49A)=
 Sof(H49A)=Sof(C50A)=Sof(H50A)=1-FVAR(1)
 Sof(C46)=Sof(H46)=Sof(C47)=Sof(H47)=Sof(C48)=Sof(H48)=Sof(C49)=Sof(H49)=
 Sof(C50)=Sof(H50)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C14(H14), C17(H17), C26(H26), C29(H29), C57(H57), C60(H60), C69(H69), C72(H72)
5.b Secondary CH2 refined with riding coordinates:
 C87(H87A,H87B), C88(H88A,H88B), C89(H89A,H89B), C90(H90A,H90B), C91(H91A,
 H91B), C92(H92A,H92B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C22(H22), C23(H23), C24(H24), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
  C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C46(H46), C46A(H46A),
 C47(H47), C47A(H47A), C48(H48), C48A(H48A), C49(H49), C49A(H49A), C50(H50),
 C50A(H50A), C53(H53), C54(H54), C55(H55), C65(H65), C66(H66), C67(H67),
 C76(H76), C77(H77), C78(H78), C79(H79), C80(H80), C82(H82), C83(H83), C84(H84),
  C85(H85), C86(H86)
5.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C61(H61A,H61B,H61C),
 C62(H62A,H62B,H62C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C73(H73A,H73B,
 H73C), C74(H74A,H74B,H74C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.44412(2) 0.06145(2) 0.43932(2) 0.02620(9) Uani 1 1 d . . . . .
Si1 Si 0.27429(3) 0.24058(3) 0.44463(2) 0.02106(11) Uani 1 1 d . . . . .
Al1 Al 0.36932(3) 0.15037(3) 0.44745(2) 0.02244(13) Uani 1 1 d . . . . .
O1 O 0.49702(12) 0.07651(9) 0.49974(5) 0.0531(5) Uani 1 1 d . . . . .
O2 O 0.54442(10) 0.16118(11) 0.41873(6) 0.0575(6) Uani 1 1 d . . . . .
N1 N 0.36313(9) 0.24196(8) 0.44022(4) 0.0228(3) Uani 1 1 d . . . . .
N2 N 0.27695(9) 0.15401(8) 0.45427(4) 0.0235(3) Uani 1 1 d . . . . .
C1 C 0.47466(13) 0.07015(11) 0.47603(6) 0.0376(6) Uani 1 1 d . . . . .
C2 C 0.50374(13) 0.12229(12) 0.42666(6) 0.0388(6) Uani 1 1 d . . . . .
C3 C 0.40608(13) -0.03919(11) 0.44434(6) 0.0362(5) Uani 1 1 d . . . . .
H3 H 0.404813 -0.064099 0.462654 0.043 Uiso 1 1 calc R U . . .
C4 C 0.35365(12) 0.00329(12) 0.43341(7) 0.0389(6) Uani 1 1 d . . . . .
H4 H 0.310798 0.011905 0.442916 0.047 Uiso 1 1 calc R U . . .
C5 C 0.37567(15) 0.03110(14) 0.40575(7) 0.0462(7) Uani 1 1 d . . . . .
H5 H 0.350610 0.061922 0.393353 0.055 Uiso 1 1 calc R U . . .
C6 C 0.44234(16) 0.00431(15) 0.39997(7) 0.0484(7) Uani 1 1 d . . . . .
H6 H 0.469701 0.014080 0.382851 0.058 Uiso 1 1 calc R U . . .
C7 C 0.46099(13) -0.03899(12) 0.42379(7) 0.0412(6) Uani 1 1 d . . . . .
H7 H 0.502936 -0.063623 0.425692 0.049 Uiso 1 1 calc R U . . .
C8 C 0.23236(11) 0.11472(10) 0.47300(5) 0.0256(4) Uani 1 1 d . . . . .
C9 C 0.17586(11) 0.07904(10) 0.46058(6) 0.0294(5) Uani 1 1 d . . . . .
C10 C 0.13041(12) 0.04473(12) 0.47983(6) 0.0367(5) Uani 1 1 d . . . . .
H10 H 0.092267 0.020722 0.471620 0.044 Uiso 1 1 calc R U . . .
C11 C 0.13997(13) 0.04516(12) 0.51049(6) 0.0401(6) Uani 1 1 d . . . . .
H11 H 0.107669 0.023232 0.523287 0.048 Uiso 1 1 calc R U . . .
C12 C 0.19685(14) 0.07769(11) 0.52242(6) 0.0377(6) Uani 1 1 d . . . . .
H12 H 0.203650 0.077224 0.543509 0.045 Uiso 1 1 calc R U . . .
C13 C 0.24446(13) 0.11117(10) 0.50424(5) 0.0315(5) Uani 1 1 d . . . . .
C14 C 0.30853(14) 0.14023(12) 0.51908(5) 0.0371(5) Uani 1 1 d . . . . .
H14 H 0.337808 0.160219 0.502841 0.045 Uiso 1 1 calc R U . . .
C15 C 0.35036(17) 0.08380(15) 0.53418(8) 0.0556(8) Uani 1 1 d . . . . .
H15A H 0.394281 0.102769 0.541063 0.083 Uiso 1 1 calc R U . . .
H15B H 0.358960 0.046635 0.519819 0.083 Uiso 1 1 calc R U . . .
H15C H 0.324741 0.065686 0.551369 0.083 Uiso 1 1 calc R U . . .
C16 C 0.29398(19) 0.19765(15) 0.54148(7) 0.0564(8) Uani 1 1 d . . . . .
H16A H 0.263591 0.180391 0.557302 0.085 Uiso 1 1 calc R U . . .
H16B H 0.271696 0.236155 0.531151 0.085 Uiso 1 1 calc R U . . .
H16C H 0.337298 0.213319 0.550375 0.085 Uiso 1 1 calc R U . . .
C17 C 0.16296(12) 0.07777(12) 0.42716(6) 0.0358(5) Uani 1 1 d . . . . .
H17 H 0.203975 0.098654 0.417171 0.043 Uiso 1 1 calc R U . . .
C18 C 0.15528(14) 0.00410(13) 0.41515(7) 0.0447(6) Uani 1 1 d . . . . .
H18A H 0.116048 -0.018211 0.424918 0.067 Uiso 1 1 calc R U . . .
H18B H 0.197259 -0.021977 0.419426 0.067 Uiso 1 1 calc R U . . .
H18C H 0.147624 0.005512 0.393445 0.067 Uiso 1 1 calc R U . . .
C19 C 0.10083(15) 0.12153(15) 0.41903(8) 0.0537(8) Uani 1 1 d . . . . .
H19A H 0.095899 0.123203 0.397181 0.081 Uiso 1 1 calc R U . . .
H19B H 0.107194 0.168246 0.426802 0.081 Uiso 1 1 calc R U . . .
H19C H 0.059375 0.101309 0.427878 0.081 Uiso 1 1 calc R U . . .
C20 C 0.41173(10) 0.29576(10) 0.43574(5) 0.0226(4) Uani 1 1 d . . . . .
C21 C 0.44228(11) 0.32740(10) 0.46120(5) 0.0254(4) Uani 1 1 d . . . . .
C22 C 0.49170(12) 0.37812(12) 0.45680(6) 0.0330(5) Uani 1 1 d . . . . .
H22 H 0.512205 0.399467 0.473738 0.040 Uiso 1 1 calc R U . . .
C23 C 0.51165(12) 0.39817(12) 0.42845(6) 0.0365(5) Uani 1 1 d . . . . .
H23 H 0.545535 0.432892 0.425943 0.044 Uiso 1 1 calc R U . . .
C24 C 0.48198(12) 0.36738(11) 0.40372(6) 0.0331(5) Uani 1 1 d . . . . .
H24 H 0.495775 0.381456 0.384233 0.040 Uiso 1 1 calc R U . . .
C25 C 0.43213(11) 0.31597(10) 0.40667(5) 0.0264(4) Uani 1 1 d . . . . .
C26 C 0.40123(12) 0.28465(12) 0.37869(5) 0.0322(5) Uani 1 1 d . . . . .
H26 H 0.367481 0.248825 0.385177 0.039 Uiso 1 1 calc R U . . .
C27 C 0.45550(15) 0.24901(16) 0.35903(6) 0.0491(7) Uani 1 1 d . . . . .
H27A H 0.432947 0.227416 0.341785 0.074 Uiso 1 1 calc R U . . .
H27B H 0.479309 0.213780 0.370819 0.074 Uiso 1 1 calc R U . . .
H27C H 0.488844 0.283132 0.351946 0.074 Uiso 1 1 calc R U . . .
C28 C 0.36211(15) 0.33819(15) 0.36051(6) 0.0458(6) Uani 1 1 d . . . . .
H28A H 0.393768 0.374613 0.354176 0.069 Uiso 1 1 calc R U . . .
H28B H 0.325511 0.358087 0.372862 0.069 Uiso 1 1 calc R U . . .
H28C H 0.341897 0.316309 0.342788 0.069 Uiso 1 1 calc R U . . .
C29 C 0.42544(12) 0.30388(11) 0.49286(5) 0.0281(4) Uani 1 1 d . . . . .
H29 H 0.378826 0.282213 0.492488 0.034 Uiso 1 1 calc R U . . .
C30 C 0.42393(14) 0.36233(13) 0.51584(6) 0.0386(5) Uani 1 1 d . . . . .
H30A H 0.470256 0.381444 0.518120 0.058 Uiso 1 1 calc R U . . .
H30B H 0.408021 0.344504 0.535187 0.058 Uiso 1 1 calc R U . . .
H30C H 0.392564 0.398447 0.508940 0.058 Uiso 1 1 calc R U . . .
C31 C 0.47688(14) 0.24927(14) 0.50277(6) 0.0452(6) Uani 1 1 d . . . . .
H31A H 0.479436 0.213022 0.487541 0.068 Uiso 1 1 calc R U . . .
H31B H 0.461978 0.229336 0.521870 0.068 Uiso 1 1 calc R U . . .
H31C H 0.522286 0.270341 0.505256 0.068 Uiso 1 1 calc R U . . .
C32 C 0.22759(11) 0.26050(11) 0.40874(5) 0.0254(4) Uani 1 1 d . . . . .
C33 C 0.23426(12) 0.21925(12) 0.38325(5) 0.0316(5) Uani 1 1 d . . . . .
H33 H 0.261203 0.178565 0.384307 0.038 Uiso 1 1 calc R U . . .
C34 C 0.20252(14) 0.23629(14) 0.35648(6) 0.0401(6) Uani 1 1 d . . . . .
H34 H 0.207455 0.207124 0.339527 0.048 Uiso 1 1 calc R U . . .
C35 C 0.16359(14) 0.29574(15) 0.35434(6) 0.0447(6) Uani 1 1 d . . . . .
H35 H 0.142238 0.307658 0.335907 0.054 Uiso 1 1 calc R U . . .
C36 C 0.15597(14) 0.33746(14) 0.37903(6) 0.0427(6) Uani 1 1 d . . . . .
H36 H 0.129340 0.378308 0.377687 0.051 Uiso 1 1 calc R U . . .
C37 C 0.18742(12) 0.31969(12) 0.40603(5) 0.0335(5) Uani 1 1 d . . . . .
H37 H 0.181353 0.348571 0.423000 0.040 Uiso 1 1 calc R U . . .
C38 C 0.23608(11) 0.29900(10) 0.47346(5) 0.0242(4) Uani 1 1 d . . . . .
C39 C 0.17882(12) 0.27848(12) 0.49022(6) 0.0335(5) Uani 1 1 d . . . . .
H39 H 0.159987 0.233944 0.487172 0.040 Uiso 1 1 calc R U . . .
C40 C 0.14895(13) 0.32201(13) 0.51125(6) 0.0383(5) Uani 1 1 d . . . . .
H40 H 0.110902 0.306730 0.522815 0.046 Uiso 1 1 calc R U . . .
C41 C 0.17479(13) 0.38754(13) 0.51525(6) 0.0371(5) Uani 1 1 d . . . . .
H41 H 0.154209 0.417483 0.529490 0.045 Uiso 1 1 calc R U . . .
C42 C 0.23030(12) 0.40964(12) 0.49868(6) 0.0361(5) Uani 1 1 d . . . . .
H42 H 0.247802 0.454835 0.501371 0.043 Uiso 1 1 calc R U . . .
C43 C 0.26065(11) 0.36560(11) 0.47799(5) 0.0290(5) Uani 1 1 d . . . . .
H43 H 0.298983 0.381225 0.466691 0.035 Uiso 1 1 calc R U . . .
Fe2 Fe 0.54800(2) 0.52225(2) 0.31513(2) 0.02887(9) Uani 1 1 d . . . . .
Si2 Si 0.72381(3) 0.69780(3) 0.31762(2) 0.01941(11) Uani 1 1 d . . . . .
Al2 Al 0.62802(3) 0.60805(3) 0.32177(2) 0.02085(12) Uani 1 1 d . . . . .
O3 O 0.50955(13) 0.52572(10) 0.37784(5) 0.0601(6) Uani 1 1 d . . . . .
O4 O 0.44859(11) 0.62917(13) 0.30203(7) 0.0741(7) Uani 1 1 d . . . . .
N3 N 0.72102(9) 0.61111(8) 0.32756(4) 0.0225(3) Uani 1 1 d . . . . .
N4 N 0.63493(8) 0.69918(8) 0.31346(4) 0.0207(3) Uani 1 1 d . . . . .
C44 C 0.52640(13) 0.52482(11) 0.35320(6) 0.0365(5) Uani 1 1 d . . . . .
C45 C 0.48875(14) 0.58738(14) 0.30698(7) 0.0439(6) Uani 1 1 d . . . . .
C46 C 0.5228(4) 0.4250(4) 0.29737(16) 0.0532(17) Uani 0.602(9) 1 d D U P A 1
H46 H 0.478759 0.404127 0.298644 0.064 Uiso 0.602(9) 1 calc R U P A 1
C46A C 0.5344(6) 0.4187(6) 0.3052(2) 0.047(2) Uani 0.398(9) 1 d D U P A 2
H46A H 0.507422 0.386891 0.316315 0.056 Uiso 0.398(9) 1 calc R U P A 2
C47 C 0.5778(3) 0.4167(2) 0.31765(14) 0.0465(14) Uani 0.602(9) 1 d D U P A 1
H47 H 0.577037 0.388667 0.335101 0.056 Uiso 0.602(9) 1 calc R U P A 1
C47A C 0.6038(5) 0.4344(4) 0.3108(2) 0.0464(19) Uani 0.398(9) 1 d D U P A 2
H47A H 0.630875 0.416639 0.326792 0.056 Uiso 0.398(9) 1 calc R U P A 2
C48 C 0.6341(3) 0.4564(3) 0.30796(14) 0.0500(14) Uani 0.602(9) 1 d D U P A 1
H48 H 0.677542 0.459695 0.317545 0.060 Uiso 0.602(9) 1 calc R U P A 1
C48A C 0.6262(5) 0.4809(6) 0.2888(2) 0.045(2) Uani 0.398(9) 1 d D U P A 2
H48A H 0.671236 0.499176 0.286563 0.054 Uiso 0.398(9) 1 calc R U P A 2
C49 C 0.6140(4) 0.4905(4) 0.28137(16) 0.0552(17) Uani 0.602(9) 1 d D U P A 1
H49 H 0.641430 0.521357 0.269989 0.066 Uiso 0.602(9) 1 calc R U P A 1
C49A C 0.5686(4) 0.4951(4) 0.27075(18) 0.0452(19) Uani 0.398(9) 1 d D U P A 2
H49A H 0.568379 0.525911 0.254220 0.054 Uiso 0.398(9) 1 calc R U P A 2
C50 C 0.5460(4) 0.4704(3) 0.27477(14) 0.0599(16) Uani 0.602(9) 1 d D U P A 1
H50 H 0.519973 0.485012 0.257906 0.072 Uiso 0.602(9) 1 calc R U P A 1
C50A C 0.5114(4) 0.4573(4) 0.28060(19) 0.0462(19) Uani 0.398(9) 1 d D U P A 2
H50A H 0.466406 0.457726 0.272321 0.055 Uiso 0.398(9) 1 calc R U P A 2
C51 C 0.58827(10) 0.75380(9) 0.30719(5) 0.0217(4) Uani 1 1 d . . . . .
C52 C 0.55700(10) 0.78903(10) 0.33153(5) 0.0242(4) Uani 1 1 d . . . . .
C53 C 0.51108(11) 0.84233(11) 0.32531(6) 0.0327(5) Uani 1 1 d . . . . .
H53 H 0.490059 0.866309 0.341440 0.039 Uiso 1 1 calc R U . . .
C54 C 0.49556(12) 0.86096(12) 0.29624(7) 0.0386(6) Uani 1 1 d . . . . .
H54 H 0.464614 0.897750 0.292462 0.046 Uiso 1 1 calc R U . . .
C55 C 0.52520(12) 0.82590(12) 0.27272(6) 0.0355(5) Uani 1 1 d . . . . .
H55 H 0.514039 0.838775 0.252757 0.043 Uiso 1 1 calc R U . . .
C56 C 0.57125(11) 0.77187(11) 0.27750(5) 0.0270(4) Uani 1 1 d . . . . .
C57 C 0.60076(13) 0.73402(12) 0.25075(5) 0.0347(5) Uani 1 1 d . . . . .
H57 H 0.633340 0.698500 0.258563 0.042 Uiso 1 1 calc R U . . .
C58 C 0.54370(16) 0.69601(18) 0.23330(7) 0.0566(8) Uani 1 1 d . . . . .
H58A H 0.511949 0.729668 0.224596 0.085 Uiso 1 1 calc R U . . .
H58B H 0.518506 0.665692 0.246989 0.085 Uiso 1 1 calc R U . . .
H58C H 0.564421 0.668553 0.217248 0.085 Uiso 1 1 calc R U . . .
C59 C 0.64125(16) 0.78136(17) 0.23001(7) 0.0515(7) Uani 1 1 d . . . . .
H59A H 0.662281 0.754155 0.213953 0.077 Uiso 1 1 calc R U . . .
H59B H 0.677304 0.804758 0.241480 0.077 Uiso 1 1 calc R U . . .
H59C H 0.610201 0.815624 0.221273 0.077 Uiso 1 1 calc R U . . .
C60 C 0.57009(11) 0.76635(11) 0.36368(5) 0.0280(4) Uani 1 1 d . . . . .
H60 H 0.617538 0.746669 0.364613 0.034 Uiso 1 1 calc R U . . .
C61 C 0.51967(13) 0.70943(12) 0.37248(6) 0.0364(5) Uani 1 1 d . . . . .
H61A H 0.472645 0.727459 0.371933 0.055 Uiso 1 1 calc R U . . .
H61B H 0.530258 0.693335 0.392782 0.055 Uiso 1 1 calc R U . . .
H61C H 0.523824 0.671031 0.358363 0.055 Uiso 1 1 calc R U . . .
C62 C 0.56605(14) 0.82485(13) 0.38654(6) 0.0422(6) Uani 1 1 d . . . . .
H62A H 0.596382 0.862440 0.380273 0.063 Uiso 1 1 calc R U . . .
H62B H 0.580527 0.807916 0.406246 0.063 Uiso 1 1 calc R U . . .
H62C H 0.518640 0.841683 0.387749 0.063 Uiso 1 1 calc R U . . .
C63 C 0.76759(10) 0.57457(10) 0.34629(5) 0.0240(4) Uani 1 1 d . . . . .
C64 C 0.75691(12) 0.57290(10) 0.37771(5) 0.0282(4) Uani 1 1 d . . . . .
C65 C 0.80660(14) 0.54258(12) 0.39582(6) 0.0393(6) Uani 1 1 d . . . . .
H65 H 0.800697 0.543156 0.416961 0.047 Uiso 1 1 calc R U . . .
C66 C 0.86433(14) 0.51166(13) 0.38384(7) 0.0440(6) Uani 1 1 d . . . . .
H66 H 0.898085 0.492052 0.396636 0.053 Uiso 1 1 calc R U . . .
C67 C 0.87253(13) 0.50949(13) 0.35332(7) 0.0415(6) Uani 1 1 d . . . . .
H67 H 0.911344 0.486551 0.345128 0.050 Uiso 1 1 calc R U . . .
C68 C 0.82507(11) 0.54029(11) 0.33401(6) 0.0318(5) Uani 1 1 d . . . . .
C69 C 0.83624(14) 0.53549(14) 0.30032(6) 0.0432(6) Uani 1 1 d . . . . .
H69 H 0.797251 0.560230 0.290460 0.052 Uiso 1 1 calc R U . . .
C70 C 0.83376(18) 0.46033(16) 0.28961(7) 0.0579(8) Uani 1 1 d . . . . .
H70A H 0.840649 0.458727 0.267861 0.087 Uiso 1 1 calc R U . . .
H70B H 0.788922 0.440389 0.294588 0.087 Uiso 1 1 calc R U . . .
H70C H 0.870141 0.433975 0.299567 0.087 Uiso 1 1 calc R U . . .
C71 C 0.90221(17) 0.5704(2) 0.29033(9) 0.0721(11) Uani 1 1 d . . . . .
H71A H 0.941697 0.546987 0.299364 0.108 Uiso 1 1 calc R U . . .
H71B H 0.901679 0.618654 0.296731 0.108 Uiso 1 1 calc R U . . .
H71C H 0.905821 0.568222 0.268434 0.108 Uiso 1 1 calc R U . . .
C72 C 0.69275(13) 0.60163(11) 0.39266(5) 0.0335(5) Uani 1 1 d . . . . .
H72 H 0.661167 0.617433 0.376368 0.040 Uiso 1 1 calc R U . . .
C73 C 0.65503(17) 0.54624(14) 0.41039(8) 0.0561(8) Uani 1 1 d . . . . .
H73A H 0.683261 0.532037 0.427503 0.084 Uiso 1 1 calc R U . . .
H73B H 0.646404 0.506475 0.397426 0.084 Uiso 1 1 calc R U . . .
H73C H 0.611159 0.564600 0.417652 0.084 Uiso 1 1 calc R U . . .
C74 C 0.70647(17) 0.66305(14) 0.41291(7) 0.0502(7) Uani 1 1 d . . . . .
H74A H 0.662856 0.680192 0.420982 0.075 Uiso 1 1 calc R U . . .
H74B H 0.728922 0.699528 0.401335 0.075 Uiso 1 1 calc R U . . .
H74C H 0.736462 0.649005 0.429467 0.075 Uiso 1 1 calc R U . . .
C75 C 0.76226(11) 0.75733(10) 0.34612(5) 0.0232(4) Uani 1 1 d . . . . .
C76 C 0.82318(11) 0.73961(11) 0.36121(5) 0.0303(5) Uani 1 1 d . . . . .
H76 H 0.843552 0.695961 0.357649 0.036 Uiso 1 1 calc R U . . .
C77 C 0.85407(12) 0.78462(12) 0.38118(6) 0.0341(5) Uani 1 1 d . . . . .
H77 H 0.894623 0.771305 0.391529 0.041 Uiso 1 1 calc R U . . .
C78 C 0.82574(13) 0.84911(12) 0.38605(6) 0.0372(5) Uani 1 1 d . . . . .
H78 H 0.846985 0.880069 0.399672 0.045 Uiso 1 1 calc R U . . .
C79 C 0.76641(12) 0.86838(12) 0.37102(6) 0.0355(5) Uani 1 1 d . . . . .
H79 H 0.747066 0.912639 0.374243 0.043 Uiso 1 1 calc R U . . .
C80 C 0.73528(11) 0.82278(11) 0.35121(5) 0.0277(4) Uani 1 1 d . . . . .
H80 H 0.694762 0.836487 0.340928 0.033 Uiso 1 1 calc R U . . .
C81 C 0.77312(10) 0.71677(10) 0.28236(5) 0.0241(4) Uani 1 1 d . . . . .
C82 C 0.81456(12) 0.77555(11) 0.28042(5) 0.0310(5) Uani 1 1 d . . . . .
H82 H 0.816352 0.806457 0.296897 0.037 Uiso 1 1 calc R U . . .
C83 C 0.85314(13) 0.78963(12) 0.25489(6) 0.0372(5) Uani 1 1 d . . . . .
H83 H 0.880259 0.830213 0.254003 0.045 Uiso 1 1 calc R U . . .
C84 C 0.85223(13) 0.74496(13) 0.23085(6) 0.0376(5) Uani 1 1 d . . . . .
H84 H 0.879789 0.753781 0.213689 0.045 Uiso 1 1 calc R U . . .
C85 C 0.81059(13) 0.68697(12) 0.23200(5) 0.0344(5) Uani 1 1 d . . . . .
H85 H 0.808933 0.656410 0.215397 0.041 Uiso 1 1 calc R U . . .
C86 C 0.77137(11) 0.67354(11) 0.25735(5) 0.0285(4) Uani 1 1 d . . . . .
H86 H 0.742668 0.634018 0.257685 0.034 Uiso 1 1 calc R U . . .
C87 C 0.6983(3) 0.4663(3) 0.20971(12) 0.1049(13) Uani 1 1 d . U . . .
H87A H 0.672683 0.424957 0.216289 0.126 Uiso 1 1 calc R U . . .
H87B H 0.708343 0.494194 0.227754 0.126 Uiso 1 1 calc R U . . .
C88 C 0.7654(3) 0.4438(2) 0.19576(11) 0.0954(12) Uani 1 1 d . U . . .
H88A H 0.756243 0.407926 0.180544 0.115 Uiso 1 1 calc R U . . .
H88B H 0.795162 0.423454 0.211439 0.115 Uiso 1 1 calc R U . . .
C89 C 0.8032(2) 0.5039(2) 0.18098(10) 0.0792(10) Uani 1 1 d . U . . .
H89A H 0.821120 0.535467 0.196554 0.095 Uiso 1 1 calc R U . . .
H89B H 0.842596 0.486477 0.169160 0.095 Uiso 1 1 calc R U . . .
C90 C 0.7548(2) 0.5414(2) 0.16102(11) 0.0835(10) Uani 1 1 d . U . . .
H90A H 0.778604 0.582008 0.152554 0.100 Uiso 1 1 calc R U . . .
H90B H 0.741963 0.510996 0.144124 0.100 Uiso 1 1 calc R U . . .
C91 C 0.6911(2) 0.5648(2) 0.17630(11) 0.0815(10) Uani 1 1 d . U . . .
H91A H 0.703055 0.598386 0.192133 0.098 Uiso 1 1 calc R U . . .
H91B H 0.660738 0.587942 0.161646 0.098 Uiso 1 1 calc R U . . .
C92 C 0.6547(3) 0.5062(2) 0.18974(12) 0.0958(12) Uani 1 1 d . U . . .
H92A H 0.614488 0.523471 0.201102 0.115 Uiso 1 1 calc R U . . .
H92B H 0.637365 0.475931 0.173566 0.115 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Al1 2.2884(7) . ?
Fe1 C1 1.750(3) . ?
Fe1 C2 1.750(3) . ?
Fe1 C3 2.104(2) . ?
Fe1 C4 2.108(2) . ?
Fe1 C5 2.089(3) . ?
Fe1 C6 2.077(3) . ?
Fe1 C7 2.098(2) . ?
Si1 N1 1.7395(18) . ?
Si1 N2 1.7379(17) . ?
Si1 C32 1.881(2) . ?
Si1 C38 1.870(2) . ?
Al1 N1 1.8135(17) . ?
Al1 N2 1.8240(18) . ?
O1 C1 1.150(3) . ?
O2 C2 1.150(3) . ?
N1 C20 1.424(3) . ?
N2 C8 1.426(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.400(4) . ?
C3 C7 1.408(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.414(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.421(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.403(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.413(3) . ?
C8 C13 1.415(3) . ?
C9 C10 1.401(3) . ?
C9 C17 1.512(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(3) . ?
C13 C14 1.520(3) . ?
C14 H14 1.0000 . ?
C14 C15 1.523(4) . ?
C14 C16 1.525(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 H17 1.0000 . ?
C17 C18 1.537(3) . ?
C17 C19 1.522(4) . ?
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 1.422(3) . ?
C20 C25 1.412(3) . ?
C21 C22 1.391(3) . ?
C21 C29 1.520(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.399(3) . ?
C25 C26 1.513(3) . ?
C26 H26 1.0000 . ?
C26 C27 1.537(3) . ?
C26 C28 1.523(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 1.0000 . ?
C29 C30 1.531(3) . ?
C29 C31 1.524(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.398(3) . ?
C32 C37 1.396(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.376(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.394(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.400(3) . ?
C38 C43 1.395(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.390(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.381(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.377(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.390(3) . ?
C43 H43 0.9500 . ?
Fe2 Al2 2.3007(6) . ?
Fe2 C44 1.750(3) . ?
Fe2 C45 1.751(3) . ?
Fe2 C46 2.108(8) . ?
Fe2 C46A 2.079(13) . ?
Fe2 C47 2.136(5) . ?
Fe2 C47A 2.033(8) . ?
Fe2 C48 2.132(5) . ?
Fe2 C48A 2.083(12) . ?
Fe2 C49 2.073(8) . ?
Fe2 C49A 2.088(8) . ?
Fe2 C50 2.064(6) . ?
Fe2 C50A 2.116(7) . ?
Si2 N3 1.7436(17) . ?
Si2 N4 1.7390(17) . ?
Si2 C75 1.875(2) . ?
Si2 C81 1.879(2) . ?
Al2 N3 1.8285(18) . ?
Al2 N4 1.8149(17) . ?
O3 C44 1.147(3) . ?
O4 C45 1.148(3) . ?
N3 C63 1.422(3) . ?
N4 C51 1.425(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.411(6) . ?
C46 C50 1.413(7) . ?
C46A H46A 0.9500 . ?
C46A C47A 1.407(7) . ?
C46A C50A 1.403(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.407(6) . ?
C47A H47A 0.9500 . ?
C47A C48A 1.405(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.414(6) . ?
C48A H48A 0.9500 . ?
C48A C49A 1.409(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.411(6) . ?
C49A H49A 0.9500 . ?
C49A C50A 1.404(7) . ?
C50 H50 0.9500 . ?
C50A H50A 0.9500 . ?
C51 C52 1.420(3) . ?
C51 C56 1.410(3) . ?
C52 C53 1.396(3) . ?
C52 C60 1.522(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.380(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.378(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.397(3) . ?
C56 C57 1.515(3) . ?
C57 H57 1.0000 . ?
C57 C58 1.544(4) . ?
C57 C59 1.524(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60 1.0000 . ?
C60 C61 1.530(3) . ?
C60 C62 1.530(3) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.417(3) . ?
C63 C68 1.412(3) . ?
C64 C65 1.391(3) . ?
C64 C72 1.521(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.381(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.371(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.398(3) . ?
C68 C69 1.521(4) . ?
C69 H69 1.0000 . ?
C69 C70 1.538(4) . ?
C69 C71 1.519(4) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72 1.0000 . ?
C72 C73 1.525(4) . ?
C72 C74 1.521(3) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.406(3) . ?
C75 C80 1.395(3) . ?
C76 H76 0.9500 . ?
C76 C77 1.386(3) . ?
C77 H77 0.9500 . ?
C77 C78 1.386(3) . ?
C78 H78 0.9500 . ?
C78 C79 1.386(3) . ?
C79 H79 0.9500 . ?
C79 C80 1.390(3) . ?
C80 H80 0.9500 . ?
C81 C82 1.401(3) . ?
C81 C86 1.397(3) . ?
C82 H82 0.9500 . ?
C82 C83 1.391(3) . ?
C83 H83 0.9500 . ?
C83 C84 1.380(4) . ?
C84 H84 0.9500 . ?
C84 C85 1.389(3) . ?
C85 H85 0.9500 . ?
C85 C86 1.389(3) . ?
C86 H86 0.9500 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.512(6) . ?
C87 C92 1.454(7) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.530(6) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.487(6) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C91 1.484(6) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.469(6) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 Al1 89.69(8) . . ?
C1 Fe1 C2 90.66(12) . . ?
C1 Fe1 C3 96.29(11) . . ?
C1 Fe1 C4 116.87(12) . . ?
C1 Fe1 C5 156.12(13) . . ?
C1 Fe1 C6 147.97(12) . . ?
C1 Fe1 C7 110.23(11) . . ?
C2 Fe1 Al1 87.82(8) . . ?
C2 Fe1 C3 153.64(11) . . ?
C2 Fe1 C4 151.09(12) . . ?
C2 Fe1 C5 112.47(13) . . ?
C2 Fe1 C6 95.73(12) . . ?
C2 Fe1 C7 114.77(11) . . ?
C3 Fe1 Al1 117.52(7) . . ?
C3 Fe1 C4 38.82(10) . . ?
C4 Fe1 Al1 83.93(7) . . ?
C5 Fe1 Al1 85.51(8) . . ?
C5 Fe1 C3 65.76(11) . . ?
C5 Fe1 C4 39.37(11) . . ?
C5 Fe1 C7 66.43(11) . . ?
C6 Fe1 Al1 121.83(9) . . ?
C6 Fe1 C3 65.60(11) . . ?
C6 Fe1 C4 66.04(11) . . ?
C6 Fe1 C5 39.89(12) . . ?
C6 Fe1 C7 39.27(12) . . ?
C7 Fe1 Al1 148.76(7) . . ?
C7 Fe1 C3 39.15(10) . . ?
C7 Fe1 C4 65.80(9) . . ?
N1 Si1 C32 112.36(9) . . ?
N1 Si1 C38 117.60(9) . . ?
N2 Si1 N1 90.76(8) . . ?
N2 Si1 C32 115.11(9) . . ?
N2 Si1 C38 115.45(9) . . ?
C38 Si1 C32 105.57(9) . . ?
N1 Al1 Fe1 139.09(6) . . ?
N1 Al1 N2 85.76(8) . . ?
N2 Al1 Fe1 133.01(6) . . ?
Si1 N1 Al1 91.77(8) . . ?
C20 N1 Si1 133.37(14) . . ?
C20 N1 Al1 134.59(14) . . ?
Si1 N2 Al1 91.47(8) . . ?
C8 N2 Si1 130.21(14) . . ?
C8 N2 Al1 132.55(14) . . ?
O1 C1 Fe1 177.5(3) . . ?
O2 C2 Fe1 178.0(3) . . ?
Fe1 C3 H3 125.1 . . ?
C4 C3 Fe1 70.77(13) . . ?
C4 C3 H3 125.5 . . ?
C4 C3 C7 108.9(2) . . ?
C7 C3 Fe1 70.19(13) . . ?
C7 C3 H3 125.5 . . ?
Fe1 C4 H4 125.6 . . ?
C3 C4 Fe1 70.41(13) . . ?
C3 C4 H4 126.0 . . ?
C3 C4 C5 108.0(2) . . ?
C5 C4 Fe1 69.57(14) . . ?
C5 C4 H4 126.0 . . ?
Fe1 C5 H5 124.5 . . ?
C4 C5 Fe1 71.07(15) . . ?
C4 C5 H5 126.4 . . ?
C4 C5 C6 107.1(2) . . ?
C6 C5 Fe1 69.63(15) . . ?
C6 C5 H5 126.4 . . ?
Fe1 C6 H6 124.3 . . ?
C5 C6 Fe1 70.48(15) . . ?
C5 C6 H6 125.7 . . ?
C7 C6 Fe1 71.14(15) . . ?
C7 C6 C5 108.6(3) . . ?
C7 C6 H6 125.7 . . ?
Fe1 C7 H7 125.0 . . ?
C3 C7 Fe1 70.66(13) . . ?
C3 C7 H7 126.3 . . ?
C6 C7 Fe1 69.58(14) . . ?
C6 C7 C3 107.4(2) . . ?
C6 C7 H7 126.3 . . ?
C9 C8 N2 120.4(2) . . ?
C9 C8 C13 119.4(2) . . ?
C13 C8 N2 120.13(19) . . ?
C8 C9 C17 121.6(2) . . ?
C10 C9 C8 119.0(2) . . ?
C10 C9 C17 119.5(2) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.3(2) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.5(2) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.5(2) . . ?
C13 C12 H12 119.3 . . ?
C8 C13 C14 123.2(2) . . ?
C12 C13 C8 119.1(2) . . ?
C12 C13 C14 117.7(2) . . ?
C13 C14 H14 107.2 . . ?
C13 C14 C15 111.3(2) . . ?
C13 C14 C16 113.9(2) . . ?
C15 C14 H14 107.2 . . ?
C15 C14 C16 109.7(2) . . ?
C16 C14 H14 107.2 . . ?
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 . . ?
C9 C17 H17 107.5 . . ?
C9 C17 C18 112.0(2) . . ?
C9 C17 C19 111.0(2) . . ?
C18 C17 H17 107.5 . . ?
C19 C17 H17 107.5 . . ?
C19 C17 C18 111.1(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 N1 118.90(18) . . ?
C25 C20 N1 121.32(19) . . ?
C25 C20 C21 119.72(19) . . ?
C20 C21 C29 121.46(18) . . ?
C22 C21 C20 118.9(2) . . ?
C22 C21 C29 119.5(2) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.6(2) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.5(2) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C25 121.6(2) . . ?
C25 C24 H24 119.2 . . ?
C20 C25 C26 122.28(19) . . ?
C24 C25 C20 118.7(2) . . ?
C24 C25 C26 119.0(2) . . ?
C25 C26 H26 107.6 . . ?
C25 C26 C27 112.3(2) . . ?
C25 C26 C28 111.3(2) . . ?
C27 C26 H26 107.6 . . ?
C28 C26 H26 107.6 . . ?
C28 C26 C27 110.3(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C29 H29 107.9 . . ?
C21 C29 C30 113.78(19) . . ?
C21 C29 C31 109.71(19) . . ?
C30 C29 H29 107.9 . . ?
C31 C29 H29 107.9 . . ?
C31 C29 C30 109.6(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 Si1 121.98(16) . . ?
C37 C32 Si1 120.92(17) . . ?
C37 C32 C33 117.0(2) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.5(2) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(2) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.7(2) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.9(2) . . ?
C37 C36 H36 120.1 . . ?
C32 C37 H37 119.2 . . ?
C36 C37 C32 121.7(2) . . ?
C36 C37 H37 119.2 . . ?
C39 C38 Si1 120.71(15) . . ?
C43 C38 Si1 121.82(17) . . ?
C43 C38 C39 117.4(2) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.3(2) . . ?
C40 C39 H39 119.4 . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.8(2) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.2(2) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.8(2) . . ?
C43 C42 H42 120.1 . . ?
C38 C43 H43 119.3 . . ?
C42 C43 C38 121.5(2) . . ?
C42 C43 H43 119.3 . . ?
C44 Fe2 Al2 90.97(8) . . ?
C44 Fe2 C45 91.31(13) . . ?
C44 Fe2 C46 109.6(2) . . ?
C44 Fe2 C46A 101.8(3) . . ?
C44 Fe2 C47 92.39(18) . . ?
C44 Fe2 C47A 104.1(3) . . ?
C44 Fe2 C48 110.6(2) . . ?
C44 Fe2 C48A 137.2(3) . . ?
C44 Fe2 C49 149.6(2) . . ?
C44 Fe2 C49A 166.8(2) . . ?
C44 Fe2 C50 148.9(2) . . ?
C44 Fe2 C50A 130.0(3) . . ?
C45 Fe2 Al2 87.00(9) . . ?
C45 Fe2 C46 114.7(2) . . ?
C45 Fe2 C46A 125.0(3) . . ?
C45 Fe2 C47 152.25(19) . . ?
C45 Fe2 C47A 160.0(3) . . ?
C45 Fe2 C48 157.0(2) . . ?
C45 Fe2 C48A 130.0(3) . . ?
C45 Fe2 C49 118.2(2) . . ?
C45 Fe2 C49A 96.4(3) . . ?
C45 Fe2 C50 99.2(2) . . ?
C45 Fe2 C50A 93.4(3) . . ?
C46 Fe2 Al2 148.9(2) . . ?
C46 Fe2 C47 38.83(18) . . ?
C46 Fe2 C48 65.6(3) . . ?
C46A Fe2 Al2 144.7(3) . . ?
C46A Fe2 C48A 66.4(4) . . ?
C46A Fe2 C49A 65.0(4) . . ?
C46A Fe2 C50A 39.1(2) . . ?
C47 Fe2 Al2 120.41(17) . . ?
C47A Fe2 Al2 105.1(3) . . ?
C47A Fe2 C46A 40.0(2) . . ?
C47A Fe2 C48A 39.9(2) . . ?
C47A Fe2 C49A 66.2(3) . . ?
C47A Fe2 C50A 67.0(3) . . ?
C48 Fe2 Al2 85.61(15) . . ?
C48 Fe2 C47 38.49(15) . . ?
C48A Fe2 Al2 81.8(3) . . ?
C48A Fe2 C49A 39.5(2) . . ?
C48A Fe2 C50A 66.8(4) . . ?
C49 Fe2 Al2 83.7(2) . . ?
C49 Fe2 C46 66.6(3) . . ?
C49 Fe2 C47 65.4(3) . . ?
C49 Fe2 C48 39.26(18) . . ?
C49A Fe2 Al2 100.1(2) . . ?
C49A Fe2 C50A 39.0(2) . . ?
C50 Fe2 Al2 118.6(2) . . ?
C50 Fe2 C46 39.59(19) . . ?
C50 Fe2 C47 65.3(2) . . ?
C50 Fe2 C48 65.8(3) . . ?
C50 Fe2 C49 39.88(19) . . ?
C50A Fe2 Al2 139.0(2) . . ?
N3 Si2 C75 115.89(9) . . ?
N3 Si2 C81 114.73(9) . . ?
N4 Si2 N3 90.64(8) . . ?
N4 Si2 C75 117.35(9) . . ?
N4 Si2 C81 114.54(9) . . ?
C75 Si2 C81 104.05(9) . . ?
N3 Al2 Fe2 135.33(6) . . ?
N4 Al2 Fe2 137.02(6) . . ?
N4 Al2 N3 85.63(8) . . ?
Si2 N3 Al2 91.50(8) . . ?
C63 N3 Si2 127.76(14) . . ?
C63 N3 Al2 134.18(14) . . ?
Si2 N4 Al2 92.11(8) . . ?
C51 N4 Si2 131.74(13) . . ?
C51 N4 Al2 136.09(13) . . ?
O3 C44 Fe2 177.2(3) . . ?
O4 C45 Fe2 178.2(3) . . ?
Fe2 C46 H46 124.8 . . ?
C47 C46 Fe2 71.7(3) . . ?
C47 C46 H46 126.7 . . ?
C47 C46 C50 106.7(6) . . ?
C50 C46 Fe2 68.5(4) . . ?
C50 C46 H46 126.7 . . ?
Fe2 C46A H46A 126.1 . . ?
C47A C46A Fe2 68.2(6) . . ?
C47A C46A H46A 125.4 . . ?
C50A C46A Fe2 71.9(6) . . ?
C50A C46A H46A 125.4 . . ?
C50A C46A C47A 109.2(9) . . ?
Fe2 C47 H47 126.1 . . ?
C46 C47 Fe2 69.5(4) . . ?
C46 C47 H47 125.4 . . ?
C48 C47 Fe2 70.6(3) . . ?
C48 C47 C46 109.3(7) . . ?
C48 C47 H47 125.4 . . ?
Fe2 C47A H47A 122.1 . . ?
C46A C47A Fe2 71.8(6) . . ?
C46A C47A H47A 125.9 . . ?
C48A C47A Fe2 72.0(6) . . ?
C48A C47A C46A 108.2(8) . . ?
C48A C47A H47A 125.9 . . ?
Fe2 C48 H48 126.2 . . ?
C47 C48 Fe2 70.9(3) . . ?
C47 C48 H48 126.2 . . ?
C47 C48 C49 107.5(7) . . ?
C49 C48 Fe2 68.1(4) . . ?
C49 C48 H48 126.2 . . ?
Fe2 C48A H48A 126.1 . . ?
C47A C48A Fe2 68.1(5) . . ?
C47A C48A H48A 126.9 . . ?
C47A C48A C49A 106.2(8) . . ?
C49A C48A Fe2 70.4(6) . . ?
C49A C48A H48A 126.9 . . ?
Fe2 C49 H49 123.2 . . ?
C48 C49 Fe2 72.6(4) . . ?
C48 C49 H49 126.2 . . ?
C50 C49 Fe2 69.7(4) . . ?
C50 C49 C48 107.7(6) . . ?
C50 C49 H49 126.2 . . ?
Fe2 C49A H49A 125.2 . . ?
C48A C49A Fe2 70.1(6) . . ?
C48A C49A H49A 124.8 . . ?
C50A C49A Fe2 71.6(5) . . ?
C50A C49A C48A 110.4(9) . . ?
C50A C49A H49A 124.8 . . ?
Fe2 C50 H50 123.7 . . ?
C46 C50 Fe2 71.9(4) . . ?
C46 C50 H50 125.6 . . ?
C49 C50 Fe2 70.4(4) . . ?
C49 C50 C46 108.8(6) . . ?
C49 C50 H50 125.6 . . ?
Fe2 C50A H50A 126.0 . . ?
C46A C50A Fe2 69.0(6) . . ?
C46A C50A C49A 105.8(9) . . ?
C46A C50A H50A 127.1 . . ?
C49A C50A Fe2 69.4(4) . . ?
C49A C50A H50A 127.1 . . ?
C52 C51 N4 118.83(18) . . ?
C56 C51 N4 121.33(19) . . ?
C56 C51 C52 119.82(18) . . ?
C51 C52 C60 120.59(18) . . ?
C53 C52 C51 118.7(2) . . ?
C53 C52 C60 120.6(2) . . ?
C52 C53 H53 119.3 . . ?
C54 C53 C52 121.4(2) . . ?
C54 C53 H53 119.3 . . ?
C53 C54 H54 120.2 . . ?
C55 C54 C53 119.6(2) . . ?
C55 C54 H54 120.2 . . ?
C54 C55 H55 119.2 . . ?
C54 C55 C56 121.6(2) . . ?
C56 C55 H55 119.2 . . ?
C51 C56 C57 122.00(19) . . ?
C55 C56 C51 118.8(2) . . ?
C55 C56 C57 119.2(2) . . ?
C56 C57 H57 107.5 . . ?
C56 C57 C58 110.9(2) . . ?
C56 C57 C59 112.4(2) . . ?
C58 C57 H57 107.5 . . ?
C59 C57 H57 107.5 . . ?
C59 C57 C58 110.8(2) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C52 C60 H60 107.7 . . ?
C52 C60 C61 110.13(19) . . ?
C52 C60 C62 113.84(19) . . ?
C61 C60 H60 107.7 . . ?
C62 C60 H60 107.7 . . ?
C62 C60 C61 109.50(19) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 N3 119.94(18) . . ?
C68 C63 N3 120.8(2) . . ?
C68 C63 C64 119.27(19) . . ?
C63 C64 C72 123.04(19) . . ?
C65 C64 C63 118.8(2) . . ?
C65 C64 C72 118.1(2) . . ?
C64 C65 H65 119.2 . . ?
C66 C65 C64 121.6(3) . . ?
C66 C65 H65 119.2 . . ?
C65 C66 H66 120.3 . . ?
C67 C66 C65 119.5(2) . . ?
C67 C66 H66 120.3 . . ?
C66 C67 H67 119.3 . . ?
C66 C67 C68 121.5(2) . . ?
C68 C67 H67 119.3 . . ?
C63 C68 C69 121.7(2) . . ?
C67 C68 C63 119.1(2) . . ?
C67 C68 C69 119.2(2) . . ?
C68 C69 H69 107.3 . . ?
C68 C69 C70 111.1(2) . . ?
C70 C69 H69 107.3 . . ?
C71 C69 C68 112.5(3) . . ?
C71 C69 H69 107.3 . . ?
C71 C69 C70 111.1(3) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C64 C72 H72 107.4 . . ?
C64 C72 C73 111.3(2) . . ?
C73 C72 H72 107.4 . . ?
C74 C72 C64 113.9(2) . . ?
C74 C72 H72 107.4 . . ?
C74 C72 C73 109.3(2) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 Si2 120.65(16) . . ?
C80 C75 Si2 121.56(16) . . ?
C80 C75 C76 117.55(19) . . ?
C75 C76 H76 119.4 . . ?
C77 C76 C75 121.2(2) . . ?
C77 C76 H76 119.4 . . ?
C76 C77 H77 120.0 . . ?
C76 C77 C78 119.9(2) . . ?
C78 C77 H77 120.0 . . ?
C77 C78 H78 120.0 . . ?
C79 C78 C77 120.0(2) . . ?
C79 C78 H78 120.0 . . ?
C78 C79 H79 120.1 . . ?
C78 C79 C80 119.8(2) . . ?
C80 C79 H79 120.1 . . ?
C75 C80 H80 119.3 . . ?
C79 C80 C75 121.4(2) . . ?
C79 C80 H80 119.3 . . ?
C82 C81 Si2 120.37(17) . . ?
C86 C81 Si2 122.55(16) . . ?
C86 C81 C82 117.1(2) . . ?
C81 C82 H82 119.3 . . ?
C83 C82 C81 121.4(2) . . ?
C83 C82 H82 119.3 . . ?
C82 C83 H83 119.8 . . ?
C84 C83 C82 120.4(2) . . ?
C84 C83 H83 119.8 . . ?
C83 C84 H84 120.4 . . ?
C83 C84 C85 119.3(2) . . ?
C85 C84 H84 120.4 . . ?
C84 C85 H85 119.9 . . ?
C86 C85 C84 120.2(2) . . ?
C86 C85 H85 119.9 . . ?
C81 C86 H86 119.2 . . ?
C85 C86 C81 121.6(2) . . ?
C85 C86 H86 119.2 . . ?
H87A C87 H87B 107.7 . . ?
C88 C87 H87A 108.8 . . ?
C88 C87 H87B 108.8 . . ?
C92 C87 H87A 108.8 . . ?
C92 C87 H87B 108.8 . . ?
C92 C87 C88 114.0(4) . . ?
C87 C88 H88A 109.3 . . ?
C87 C88 H88B 109.3 . . ?
C87 C88 C89 111.8(3) . . ?
H88A C88 H88B 107.9 . . ?
C89 C88 H88A 109.3 . . ?
C89 C88 H88B 109.3 . . ?
C88 C89 H89A 109.8 . . ?
C88 C89 H89B 109.8 . . ?
H89A C89 H89B 108.3 . . ?
C90 C89 C88 109.2(4) . . ?
C90 C89 H89A 109.8 . . ?
C90 C89 H89B 109.8 . . ?
C89 C90 H90A 108.8 . . ?
C89 C90 H90B 108.8 . . ?
H90A C90 H90B 107.7 . . ?
C91 C90 C89 113.8(4) . . ?
C91 C90 H90A 108.8 . . ?
C91 C90 H90B 108.8 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 108.1 . . ?
C92 C91 C90 110.7(4) . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
C87 C92 C91 112.4(4) . . ?
C87 C92 H92A 109.1 . . ?
C87 C92 H92B 109.1 . . ?
C91 C92 H92A 109.1 . . ?
C91 C92 H92B 109.1 . . ?
H92A C92 H92B 107.9 . . ?

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 Al1 N1 Si1 159.89(6) . . . . ?
Fe1 Al1 N1 C20 -25.8(3) . . . . ?
Fe1 Al1 N2 Si1 -161.64(5) . . . . ?
Fe1 Al1 N2 C8 44.2(2) . . . . ?
Fe1 C3 C4 C5 59.66(17) . . . . ?
Fe1 C3 C7 C6 -60.18(17) . . . . ?
Fe1 C4 C5 C6 60.60(18) . . . . ?
Fe1 C5 C6 C7 61.26(18) . . . . ?
Fe1 C6 C7 C3 60.87(17) . . . . ?
Si1 N1 C20 C21 90.0(2) . . . . ?
Si1 N1 C20 C25 -92.8(2) . . . . ?
Si1 N2 C8 C9 92.5(2) . . . . ?
Si1 N2 C8 C13 -87.6(2) . . . . ?
Si1 C32 C33 C34 -176.59(19) . . . . ?
Si1 C32 C37 C36 175.9(2) . . . . ?
Si1 C38 C39 C40 -178.5(2) . . . . ?
Si1 C38 C43 C42 177.52(18) . . . . ?
Al1 N1 C20 C21 -82.2(2) . . . . ?
Al1 N1 C20 C25 95.0(2) . . . . ?
Al1 N2 C8 C9 -122.3(2) . . . . ?
Al1 N2 C8 C13 57.7(3) . . . . ?
N1 Si1 N2 Al1 -3.80(9) . . . . ?
N1 Si1 N2 C8 151.4(2) . . . . ?
N1 Si1 C32 C33 61.3(2) . . . . ?
N1 Si1 C32 C37 -115.23(19) . . . . ?
N1 Si1 C38 C39 -144.31(18) . . . . ?
N1 Si1 C38 C43 39.3(2) . . . . ?
N1 Al1 N2 Si1 3.65(8) . . . . ?
N1 Al1 N2 C8 -150.5(2) . . . . ?
N1 C20 C21 C22 177.55(19) . . . . ?
N1 C20 C21 C29 1.5(3) . . . . ?
N1 C20 C25 C24 -177.62(19) . . . . ?
N1 C20 C25 C26 3.3(3) . . . . ?
N2 Si1 N1 Al1 3.82(9) . . . . ?
N2 Si1 N1 C20 -170.6(2) . . . . ?
N2 Si1 C32 C33 -40.8(2) . . . . ?
N2 Si1 C32 C37 142.73(18) . . . . ?
N2 Si1 C38 C39 -38.9(2) . . . . ?
N2 Si1 C38 C43 144.71(17) . . . . ?
N2 Al1 N1 Si1 -3.65(8) . . . . ?
N2 Al1 N1 C20 170.7(2) . . . . ?
N2 C8 C9 C10 -175.74(18) . . . . ?
N2 C8 C9 C17 3.5(3) . . . . ?
N2 C8 C13 C12 174.27(19) . . . . ?
N2 C8 C13 C14 -7.8(3) . . . . ?
C3 C4 C5 Fe1 -60.19(16) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C4 C3 C7 Fe1 60.42(16) . . . . ?
C4 C3 C7 C6 0.2(3) . . . . ?
C4 C5 C6 Fe1 -61.53(17) . . . . ?
C4 C5 C6 C7 -0.3(3) . . . . ?
C5 C6 C7 Fe1 -60.85(18) . . . . ?
C5 C6 C7 C3 0.0(3) . . . . ?
C7 C3 C4 Fe1 -60.06(17) . . . . ?
C7 C3 C4 C5 -0.4(3) . . . . ?
C8 C9 C10 C11 -0.1(3) . . . . ?
C8 C9 C17 C18 126.9(2) . . . . ?
C8 C9 C17 C19 -108.3(2) . . . . ?
C8 C13 C14 C15 -117.6(3) . . . . ?
C8 C13 C14 C16 117.8(3) . . . . ?
C9 C8 C13 C12 -5.8(3) . . . . ?
C9 C8 C13 C14 172.2(2) . . . . ?
C9 C10 C11 C12 -2.6(3) . . . . ?
C10 C9 C17 C18 -53.9(3) . . . . ?
C10 C9 C17 C19 71.0(3) . . . . ?
C10 C11 C12 C13 1.0(4) . . . . ?
C11 C12 C13 C8 3.1(3) . . . . ?
C11 C12 C13 C14 -174.9(2) . . . . ?
C12 C13 C14 C15 60.4(3) . . . . ?
C12 C13 C14 C16 -64.2(3) . . . . ?
C13 C8 C9 C10 4.3(3) . . . . ?
C13 C8 C9 C17 -176.5(2) . . . . ?
C17 C9 C10 C11 -179.4(2) . . . . ?
C20 C21 C22 C23 -0.1(3) . . . . ?
C20 C21 C29 C30 -144.8(2) . . . . ?
C20 C21 C29 C31 92.0(2) . . . . ?
C20 C25 C26 C27 -119.8(2) . . . . ?
C20 C25 C26 C28 116.0(2) . . . . ?
C21 C20 C25 C24 -0.4(3) . . . . ?
C21 C20 C25 C26 -179.56(19) . . . . ?
C21 C22 C23 C24 0.1(4) . . . . ?
C22 C21 C29 C30 39.2(3) . . . . ?
C22 C21 C29 C31 -84.0(2) . . . . ?
C22 C23 C24 C25 -0.2(4) . . . . ?
C23 C24 C25 C20 0.4(3) . . . . ?
C23 C24 C25 C26 179.5(2) . . . . ?
C24 C25 C26 C27 61.1(3) . . . . ?
C24 C25 C26 C28 -63.2(3) . . . . ?
C25 C20 C21 C22 0.3(3) . . . . ?
C25 C20 C21 C29 -175.79(19) . . . . ?
C29 C21 C22 C23 176.1(2) . . . . ?
C32 Si1 N1 Al1 -113.85(9) . . . . ?
C32 Si1 N1 C20 71.7(2) . . . . ?
C32 Si1 N2 Al1 111.44(10) . . . . ?
C32 Si1 N2 C8 -93.4(2) . . . . ?
C32 Si1 C38 C39 89.4(2) . . . . ?
C32 Si1 C38 C43 -86.93(19) . . . . ?
C32 C33 C34 C35 0.7(4) . . . . ?
C33 C32 C37 C36 -0.8(4) . . . . ?
C33 C34 C35 C36 -0.7(4) . . . . ?
C34 C35 C36 C37 0.0(4) . . . . ?
C35 C36 C37 C32 0.8(4) . . . . ?
C37 C32 C33 C34 0.0(4) . . . . ?
C38 Si1 N1 Al1 123.29(9) . . . . ?
C38 Si1 N1 C20 -51.2(2) . . . . ?
C38 Si1 N2 Al1 -125.10(9) . . . . ?
C38 Si1 N2 C8 30.1(2) . . . . ?
C38 Si1 C32 C33 -169.32(18) . . . . ?
C38 Si1 C32 C37 14.2(2) . . . . ?
C38 C39 C40 C41 1.8(4) . . . . ?
C39 C38 C43 C42 1.0(3) . . . . ?
C39 C40 C41 C42 -0.5(4) . . . . ?
C40 C41 C42 C43 -0.4(4) . . . . ?
C41 C42 C43 C38 0.1(4) . . . . ?
C43 C38 C39 C40 -2.0(4) . . . . ?
Fe2 Al2 N3 Si2 162.58(5) . . . . ?
Fe2 Al2 N3 C63 -45.8(2) . . . . ?
Fe2 Al2 N4 Si2 -162.10(5) . . . . ?
Fe2 Al2 N4 C51 20.4(3) . . . . ?
Fe2 C46 C47 C48 -59.6(4) . . . . ?
Fe2 C46 C50 C49 61.0(5) . . . . ?
Fe2 C46A C47A C48A -63.2(8) . . . . ?
Fe2 C46A C50A C49A 60.0(6) . . . . ?
Fe2 C47 C48 C49 -58.5(4) . . . . ?
Fe2 C47A C48A C49A -60.5(7) . . . . ?
Fe2 C48 C49 C50 -61.2(5) . . . . ?
Fe2 C48A C49A C50A -60.4(6) . . . . ?
Fe2 C49 C50 C46 -62.0(5) . . . . ?
Fe2 C49A C50A C46A -59.8(7) . . . . ?
Si2 N3 C63 C64 87.7(2) . . . . ?
Si2 N3 C63 C68 -91.6(2) . . . . ?
Si2 N4 C51 C52 -92.7(2) . . . . ?
Si2 N4 C51 C56 89.2(2) . . . . ?
Si2 C75 C76 C77 176.64(18) . . . . ?
Si2 C75 C80 C79 -175.99(18) . . . . ?
Si2 C81 C82 C83 178.08(19) . . . . ?
Si2 C81 C86 C85 -177.13(18) . . . . ?
Al2 N3 C63 C64 -55.3(3) . . . . ?
Al2 N3 C63 C68 125.3(2) . . . . ?
Al2 N4 C51 C52 83.9(2) . . . . ?
Al2 N4 C51 C56 -94.2(2) . . . . ?
N3 Si2 N4 Al2 -2.67(8) . . . . ?
N3 Si2 N4 C51 174.98(19) . . . . ?
N3 Si2 C75 C76 44.2(2) . . . . ?
N3 Si2 C75 C80 -141.51(17) . . . . ?
N3 Si2 C81 C82 -141.17(17) . . . . ?
N3 Si2 C81 C86 37.9(2) . . . . ?
N3 Al2 N4 Si2 2.55(8) . . . . ?
N3 Al2 N4 C51 -174.9(2) . . . . ?
N3 C63 C64 C65 -173.84(19) . . . . ?
N3 C63 C64 C72 7.3(3) . . . . ?
N3 C63 C68 C67 175.1(2) . . . . ?
N3 C63 C68 C69 -5.5(3) . . . . ?
N4 Si2 N3 Al2 2.65(8) . . . . ?
N4 Si2 N3 C63 -151.78(18) . . . . ?
N4 Si2 C75 C76 149.54(17) . . . . ?
N4 Si2 C75 C80 -36.1(2) . . . . ?
N4 Si2 C81 C82 115.90(18) . . . . ?
N4 Si2 C81 C86 -65.0(2) . . . . ?
N4 Al2 N3 Si2 -2.54(8) . . . . ?
N4 Al2 N3 C63 149.0(2) . . . . ?
N4 C51 C52 C53 -179.73(18) . . . . ?
N4 C51 C52 C60 -3.3(3) . . . . ?
N4 C51 C56 C55 -179.99(18) . . . . ?
N4 C51 C56 C57 0.7(3) . . . . ?
C46 C47 C48 Fe2 58.9(5) . . . . ?
C46 C47 C48 C49 0.4(7) . . . . ?
C46A C47A C48A Fe2 63.0(8) . . . . ?
C46A C47A C48A C49A 2.5(13) . . . . ?
C47 C46 C50 Fe2 -61.9(5) . . . . ?
C47 C46 C50 C49 -0.9(8) . . . . ?
C47 C48 C49 Fe2 60.3(4) . . . . ?
C47 C48 C49 C50 -0.9(7) . . . . ?
C47A C46A C50A Fe2 -58.2(8) . . . . ?
C47A C46A C50A C49A 1.9(12) . . . . ?
C47A C48A C49A Fe2 59.0(7) . . . . ?
C47A C48A C49A C50A -1.4(12) . . . . ?
C48 C49 C50 Fe2 63.1(5) . . . . ?
C48 C49 C50 C46 1.1(9) . . . . ?
C48A C49A C50A Fe2 59.5(7) . . . . ?
C48A C49A C50A C46A -0.3(11) . . . . ?
C50 C46 C47 Fe2 59.9(5) . . . . ?
C50 C46 C47 C48 0.3(7) . . . . ?
C50A C46A C47A Fe2 60.4(8) . . . . ?
C50A C46A C47A C48A -2.8(13) . . . . ?
C51 C52 C53 C54 0.2(3) . . . . ?
C51 C52 C60 C61 -86.2(2) . . . . ?
C51 C52 C60 C62 150.4(2) . . . . ?
C51 C56 C57 C58 114.9(2) . . . . ?
C51 C56 C57 C59 -120.5(2) . . . . ?
C52 C51 C56 C55 1.9(3) . . . . ?
C52 C51 C56 C57 -177.37(19) . . . . ?
C52 C53 C54 C55 0.8(3) . . . . ?
C53 C52 C60 C61 90.2(2) . . . . ?
C53 C52 C60 C62 -33.2(3) . . . . ?
C53 C54 C55 C56 -0.4(3) . . . . ?
C54 C55 C56 C51 -0.9(3) . . . . ?
C54 C55 C56 C57 178.4(2) . . . . ?
C55 C56 C57 C58 -64.4(3) . . . . ?
C55 C56 C57 C59 60.2(3) . . . . ?
C56 C51 C52 C53 -1.6(3) . . . . ?
C56 C51 C52 C60 174.85(18) . . . . ?
C60 C52 C53 C54 -176.2(2) . . . . ?
C63 C64 C65 C66 -2.8(3) . . . . ?
C63 C64 C72 C73 121.0(3) . . . . ?
C63 C64 C72 C74 -114.9(2) . . . . ?
C63 C68 C69 C70 -116.5(3) . . . . ?
C63 C68 C69 C71 118.1(3) . . . . ?
C64 C63 C68 C67 -4.3(3) . . . . ?
C64 C63 C68 C69 175.1(2) . . . . ?
C64 C65 C66 C67 -1.2(4) . . . . ?
C65 C64 C72 C73 -57.9(3) . . . . ?
C65 C64 C72 C74 66.2(3) . . . . ?
C65 C66 C67 C68 2.5(4) . . . . ?
C66 C67 C68 C63 0.2(4) . . . . ?
C66 C67 C68 C69 -179.2(2) . . . . ?
C67 C68 C69 C70 62.9(3) . . . . ?
C67 C68 C69 C71 -62.5(3) . . . . ?
C68 C63 C64 C65 5.5(3) . . . . ?
C68 C63 C64 C72 -173.3(2) . . . . ?
C72 C64 C65 C66 176.1(2) . . . . ?
C75 Si2 N3 Al2 123.72(9) . . . . ?
C75 Si2 N3 C63 -30.7(2) . . . . ?
C75 Si2 N4 Al2 -122.50(9) . . . . ?
C75 Si2 N4 C51 55.2(2) . . . . ?
C75 Si2 C81 C82 -13.5(2) . . . . ?
C75 Si2 C81 C86 165.55(18) . . . . ?
C75 C76 C77 C78 -1.5(4) . . . . ?
C76 C75 C80 C79 -1.5(3) . . . . ?
C76 C77 C78 C79 0.3(4) . . . . ?
C77 C78 C79 C80 0.3(4) . . . . ?
C78 C79 C80 C75 0.3(4) . . . . ?
C80 C75 C76 C77 2.1(3) . . . . ?
C81 Si2 N3 Al2 -114.90(9) . . . . ?
C81 Si2 N3 C63 90.67(19) . . . . ?
C81 Si2 N4 Al2 115.05(9) . . . . ?
C81 Si2 N4 C51 -67.3(2) . . . . ?
C81 Si2 C75 C76 -82.76(19) . . . . ?
C81 Si2 C75 C80 91.56(19) . . . . ?
C81 C82 C83 C84 -1.0(4) . . . . ?
C82 C81 C86 C85 2.0(3) . . . . ?
C82 C83 C84 C85 2.2(4) . . . . ?
C83 C84 C85 C86 -1.2(4) . . . . ?
C84 C85 C86 C81 -0.9(4) . . . . ?
C86 C81 C82 C83 -1.0(3) . . . . ?
C87 C88 C89 C90 -49.9(6) . . . . ?
C88 C87 C92 C91 -52.3(6) . . . . ?
C88 C89 C90 C91 54.9(5) . . . . ?
C89 C90 C91 C92 -57.4(6) . . . . ?
C90 C91 C92 C87 54.4(6) . . . . ?
C92 C87 C88 C89 50.3(7) . . . . ?

_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
;
####################################################################### 
# 
# 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_(DippNON)AlFp
_database_code_depnum_ccdc_archive 'CCDC 2359917'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;Australian National University
Australia
;
_audit_update_record             
;
2024-06-02 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_audit_creation_date             2024-06-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H67 Al Fe N2 O3'
_chemical_formula_sum            'C54 H67 Al Fe N2 O3'
_chemical_formula_weight         874.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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'
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'

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

_cell_length_a                   11.10740(10)
_cell_length_b                   18.5869(2)
_cell_length_c                   23.6162(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.6500(10)
_cell_angle_gamma                90
_cell_volume                     4870.40(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16687
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      77.6960
_cell_measurement_theta_min      3.0310
_shelx_estimated_absorpt_T_max   0.841
_shelx_estimated_absorpt_T_min   0.841
_exptl_absorpt_coefficient_mu    2.988
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82151
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            43061
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.019
_diffrn_reflns_theta_min         3.027
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00 -71.00   0.50    3.00    --  -46.57-136.00 -59.00   68
  2  ω   -113.00 -78.00   0.50    3.00    --  -46.57-134.00 119.00   70
  3  ω    -92.00 -50.00   0.50    3.00    --  -46.57 136.00   5.00   84
  4  ω     47.00  89.00   0.50    3.00    --   46.57-136.00 -59.00   84
  5  ω     44.00  69.00   0.50    3.00    --   46.57-134.00 119.00   50
  6  ω     99.00 141.00   0.50    9.00    --  107.75 134.00-173.00   84
  7  ω     92.00 118.00   0.50    9.00    --  107.75-134.00 119.00   52
  8  ω     81.00 117.00   0.50    9.00    --  107.75-136.00 -59.00   72
  9  ω    130.00 155.00   0.50    9.00    --  107.75 136.00   5.00   50
 10  ω     -4.00  23.00   0.50    3.00    --  -46.57  19.00 -60.00   54
 11  ω     -7.00  29.00   0.50    3.00    --  -46.57  19.00  90.00   72
 12  ω     -8.00  30.00   0.50    3.00    --  -46.57  19.00 -30.00   76
 13  ω     -2.00  27.00   0.50    3.00    --  -46.57  19.00   0.00   58
 14  ω     -8.00  30.00   0.50    3.00    --  -46.57  19.00  30.00   76
 15  ω     91.00 123.00   0.50    9.00    --  107.75  61.00  90.00   64
 16  ω     73.00 102.00   0.50    9.00    --  107.75-100.00 152.82   58
 17  ω     35.00  71.00   0.50    9.00    --  107.75 -45.00-120.00   72
 18  ω     90.00 123.00   0.50    9.00    --  107.75 -77.00 -60.00   66
 19  ω     35.00  71.00   0.50    9.00    --  107.75 -77.00 -60.00   72
 20  ω     32.00  57.00   0.50    9.00    --  107.75 -30.00-180.00   50
 21  ω     45.00  70.00   0.50    9.00    --  107.75-100.00 152.82   50
 22  ω     50.00  75.00   0.50    9.00    --  107.75 -95.00 120.00   50
 23  ω     96.00 165.00   0.50    9.00    --  107.75  30.00 120.00  138
 24  ω    109.00 172.00   0.50    9.00    --  107.75 125.00  30.00  126
 25  ω    130.00 157.00   0.50    9.00    --  107.75  61.00  90.00   54
 26  ω     40.00  71.00   0.50    9.00    --  107.75 -45.00 -60.00   62
 27  ω     42.00  68.00   0.50    9.00    --  107.75 -45.00 120.00   52
 28  ω     94.00 176.00   0.50    9.00    --  107.75 125.00 -60.00  164
 29  ω    102.00 176.00   0.50    9.00    --  107.75  45.00-120.00  148
 30  ω     75.00 109.00   0.50    9.00    --  107.75-109.00-165.33   68
 31  ω     52.00  93.00   0.50    9.00    --  107.75 -61.00  30.00   82
 32  ω     44.00 109.00   0.50    9.00    --  107.75-112.00 159.18  130
 33  ω     32.00  57.00   0.50    9.00    --  107.75 -30.00 120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9027
_reflns_number_total             10185
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       '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)'
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         10185
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0405P)²+1.6793P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0949
_refine_special_details          ?
_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. Restrained distances
 C14-C17 \\sim C14-C17A
 with sigma of 0.02
 C14-C15 \\sim C14-C15A
 with sigma of 0.02
 C14-C16 \\sim C14-C16A
 with sigma of 0.02
3. Others
 Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16A)=Sof(H16D)=Sof(H16E)=
 Sof(H16F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(1)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C30(H30), C33(H33), C42(H42), C45(H45)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C11(H11), C26(H26), C27(H27), C28(H28), C38(H38),
 C39(H39), C40(H40), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54)
4.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C15A(H15D,H15E,H15F), C16(H16A,H16B,H16C), C16A(H16D,
 H16E,H16F), C17(H17A,H17B,H17C), C17A(H17D,H17E,H17F), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C),
 C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.35545(2) 0.80196(2) 0.80525(2) 0.02347(7) Uani 1 1 d . . . . .
Al1 Al 0.31160(4) 0.78587(2) 0.70623(2) 0.01963(10) Uani 1 1 d . . . . .
O1 O 0.42105(9) 0.71850(5) 0.67098(4) 0.0193(2) Uani 1 1 d . . . . .
O2 O 0.59733(11) 0.76831(8) 0.77244(6) 0.0398(3) Uani 1 1 d . . . . .
O3 O 0.28802(12) 0.65147(7) 0.80938(6) 0.0395(3) Uani 1 1 d . . . . .
N1 N 0.37136(11) 0.85385(7) 0.65614(6) 0.0208(3) Uani 1 1 d . . . . .
N2 N 0.19006(11) 0.72114(7) 0.67942(6) 0.0225(3) Uani 1 1 d . . . . .
C1 C 0.47007(12) 0.75055(8) 0.62229(6) 0.0195(3) Uani 1 1 d . . . . .
C2 C 0.44088(13) 0.82299(8) 0.61464(7) 0.0207(3) Uani 1 1 d . . . . .
C3 C 0.48072(14) 0.85399(8) 0.56497(7) 0.0233(3) Uani 1 1 d . . . . .
H3 H 0.464933 0.903401 0.557478 0.028 Uiso 1 1 calc R U . . .
C4 C 0.54367(14) 0.81332(9) 0.52599(7) 0.0238(3) Uani 1 1 d . . . . .
C5 C 0.56780(13) 0.74047(9) 0.53671(7) 0.0235(3) Uani 1 1 d . . . . .
H5 H 0.610473 0.713238 0.510123 0.028 Uiso 1 1 calc R U . . .
C6 C 0.52995(13) 0.70719(8) 0.58604(7) 0.0214(3) Uani 1 1 d . . . . .
C7 C 0.54436(14) 0.62744(8) 0.60234(7) 0.0244(3) Uani 1 1 d . . . . .
C8 C 0.42014(14) 0.60473(8) 0.62237(7) 0.0230(3) Uani 1 1 d . . . . .
C9 C 0.35395(15) 0.54474(9) 0.60402(7) 0.0263(3) Uani 1 1 d . . . . .
H9 H 0.392095 0.508051 0.583330 0.032 Uiso 1 1 calc R U . . .
C10 C 0.23174(15) 0.53777(9) 0.61566(7) 0.0269(3) Uani 1 1 d . . . . .
C11 C 0.17346(14) 0.59377(9) 0.64312(7) 0.0255(3) Uani 1 1 d . . . . .
H11 H 0.090029 0.589743 0.649779 0.031 Uiso 1 1 calc R U . . .
C12 C 0.23694(13) 0.65599(8) 0.66100(7) 0.0221(3) Uani 1 1 d . . . . .
C13 C 0.36051(13) 0.65349(8) 0.65485(7) 0.0209(3) Uani 1 1 d . . . . .
C14 C 0.57981(16) 0.84818(9) 0.47027(7) 0.0303(4) Uani 1 1 d D . . . .
C15 C 0.6492(3) 0.91717(16) 0.48147(12) 0.0490(8) Uani 0.783(4) 1 d D . P A 1
H15A H 0.667633 0.939587 0.445321 0.073 Uiso 0.783(4) 1 calc R U P A 1
H15B H 0.724452 0.906405 0.503101 0.073 Uiso 0.783(4) 1 calc R U P A 1
H15C H 0.600428 0.950211 0.503232 0.073 Uiso 0.783(4) 1 calc R U P A 1
C15A C 0.5529(9) 0.9294(4) 0.4645(4) 0.037(2) Uani 0.217(4) 1 d D . P A 2
H15D H 0.592022 0.955226 0.496497 0.056 Uiso 0.217(4) 1 calc R U P A 2
H15E H 0.465652 0.937269 0.464300 0.056 Uiso 0.217(4) 1 calc R U P A 2
H15F H 0.583995 0.947305 0.428951 0.056 Uiso 0.217(4) 1 calc R U P A 2
C16 C 0.4604(3) 0.86594(16) 0.43569(11) 0.0449(7) Uani 0.783(4) 1 d D . P A 1
H16A H 0.412123 0.899392 0.457329 0.067 Uiso 0.783(4) 1 calc R U P A 1
H16B H 0.414651 0.821510 0.428516 0.067 Uiso 0.783(4) 1 calc R U P A 1
H16C H 0.479325 0.888057 0.399499 0.067 Uiso 0.783(4) 1 calc R U P A 1
C16A C 0.5297(10) 0.8070(6) 0.4206(4) 0.046(3) Uani 0.217(4) 1 d D . P A 2
H16D H 0.441515 0.808896 0.419863 0.070 Uiso 0.217(4) 1 calc R U P A 2
H16E H 0.556414 0.756871 0.423512 0.070 Uiso 0.217(4) 1 calc R U P A 2
H16F H 0.558312 0.828261 0.385681 0.070 Uiso 0.217(4) 1 calc R U P A 2
C17 C 0.6533(3) 0.79813(15) 0.43376(11) 0.0438(7) Uani 0.783(4) 1 d D . P A 1
H17A H 0.676216 0.823784 0.399637 0.066 Uiso 0.783(4) 1 calc R U P A 1
H17B H 0.604678 0.755945 0.422813 0.066 Uiso 0.783(4) 1 calc R U P A 1
H17C H 0.726069 0.782611 0.455433 0.066 Uiso 0.783(4) 1 calc R U P A 1
C17A C 0.7251(7) 0.8446(6) 0.4691(4) 0.042(2) Uani 0.217(4) 1 d D . P A 2
H17D H 0.751266 0.866320 0.433877 0.063 Uiso 0.217(4) 1 calc R U P A 2
H17E H 0.751377 0.794326 0.471047 0.063 Uiso 0.217(4) 1 calc R U P A 2
H17F H 0.760748 0.871108 0.501595 0.063 Uiso 0.217(4) 1 calc R U P A 2
C18 C 0.64097(15) 0.62001(9) 0.65125(8) 0.0317(4) Uani 1 1 d . . . . .
H18A H 0.718999 0.636315 0.638344 0.047 Uiso 1 1 calc R U . . .
H18B H 0.647081 0.569514 0.662974 0.047 Uiso 1 1 calc R U . . .
H18C H 0.618054 0.649485 0.683427 0.047 Uiso 1 1 calc R U . . .
C19 C 0.58238(17) 0.58202(9) 0.55235(9) 0.0346(4) Uani 1 1 d . . . . .
H19A H 0.520763 0.585351 0.521391 0.052 Uiso 1 1 calc R U . . .
H19B H 0.591422 0.531738 0.564274 0.052 Uiso 1 1 calc R U . . .
H19C H 0.659371 0.599832 0.539280 0.052 Uiso 1 1 calc R U . . .
C20 C 0.16274(16) 0.47158(10) 0.59218(8) 0.0331(4) Uani 1 1 d . . . . .
C21 C 0.2314(2) 0.40185(10) 0.60674(10) 0.0462(5) Uani 1 1 d . . . . .
H21A H 0.310559 0.403253 0.590079 0.069 Uiso 1 1 calc R U . . .
H21B H 0.185555 0.360617 0.591445 0.069 Uiso 1 1 calc R U . . .
H21C H 0.241976 0.397162 0.648007 0.069 Uiso 1 1 calc R U . . .
C22 C 0.15238(17) 0.47790(11) 0.52723(9) 0.0375(4) Uani 1 1 d . . . . .
H22A H 0.103083 0.519901 0.516527 0.056 Uiso 1 1 calc R U . . .
H22B H 0.114494 0.434363 0.511201 0.056 Uiso 1 1 calc R U . . .
H22C H 0.232955 0.483456 0.512560 0.056 Uiso 1 1 calc R U . . .
C23 C 0.0356(2) 0.46635(13) 0.61411(11) 0.0533(6) Uani 1 1 d . . . . .
H23A H 0.040508 0.462291 0.655529 0.080 Uiso 1 1 calc R U . . .
H23B H -0.004974 0.423816 0.597809 0.080 Uiso 1 1 calc R U . . .
H23C H -0.010166 0.509590 0.603052 0.080 Uiso 1 1 calc R U . . .
C24 C 0.37128(14) 0.93039(8) 0.66430(6) 0.0214(3) Uani 1 1 d . . . . .
C25 C 0.26085(14) 0.96833(9) 0.65897(7) 0.0243(3) Uani 1 1 d . . . . .
C26 C 0.25802(15) 1.04050(9) 0.67485(7) 0.0277(3) Uani 1 1 d . . . . .
H26 H 0.183949 1.066039 0.671477 0.033 Uiso 1 1 calc R U . . .
C27 C 0.36039(16) 1.07573(9) 0.69539(7) 0.0286(3) Uani 1 1 d . . . . .
H27 H 0.356360 1.124522 0.707123 0.034 Uiso 1 1 calc R U . . .
C28 C 0.46921(15) 1.03900(9) 0.69867(7) 0.0274(3) Uani 1 1 d . . . . .
H28 H 0.539878 1.063670 0.711993 0.033 Uiso 1 1 calc R U . . .
C29 C 0.47785(14) 0.96717(8) 0.68303(7) 0.0233(3) Uani 1 1 d . . . . .
C30 C 0.14331(15) 0.93382(9) 0.63738(8) 0.0314(4) Uani 1 1 d . . . . .
H30 H 0.161759 0.883558 0.625407 0.038 Uiso 1 1 calc R U . . .
C31 C 0.05188(19) 0.92948(13) 0.68368(12) 0.0514(6) Uani 1 1 d . . . . .
H31A H 0.086367 0.901874 0.715854 0.077 Uiso 1 1 calc R U . . .
H31B H -0.021515 0.905647 0.668629 0.077 Uiso 1 1 calc R U . . .
H31C H 0.032150 0.978150 0.696255 0.077 Uiso 1 1 calc R U . . .
C32 C 0.0887(2) 0.97349(13) 0.58579(11) 0.0538(6) Uani 1 1 d . . . . .
H32A H 0.068141 1.022749 0.596550 0.081 Uiso 1 1 calc R U . . .
H32B H 0.015693 0.948409 0.571711 0.081 Uiso 1 1 calc R U . . .
H32C H 0.147169 0.974782 0.555981 0.081 Uiso 1 1 calc R U . . .
C33 C 0.60217(14) 0.93205(9) 0.68672(8) 0.0286(3) Uani 1 1 d . . . . .
H33 H 0.592038 0.879347 0.679473 0.034 Uiso 1 1 calc R U . . .
C34 C 0.66576(18) 0.94189(11) 0.74517(9) 0.0412(4) Uani 1 1 d . . . . .
H34A H 0.742445 0.915736 0.746498 0.062 Uiso 1 1 calc R U . . .
H34B H 0.614448 0.923065 0.774412 0.062 Uiso 1 1 calc R U . . .
H34C H 0.681047 0.993160 0.751998 0.062 Uiso 1 1 calc R U . . .
C35 C 0.68189(15) 0.96320(10) 0.64147(9) 0.0355(4) Uani 1 1 d . . . . .
H35A H 0.696993 1.014263 0.649313 0.053 Uiso 1 1 calc R U . . .
H35B H 0.640944 0.958056 0.604031 0.053 Uiso 1 1 calc R U . . .
H35C H 0.758691 0.937198 0.642117 0.053 Uiso 1 1 calc R U . . .
C36 C 0.06796(13) 0.73834(8) 0.66060(7) 0.0248(3) Uani 1 1 d . . . . .
C37 C 0.03994(15) 0.75227(9) 0.60267(8) 0.0309(4) Uani 1 1 d . . . . .
C38 C -0.07755(17) 0.77383(10) 0.58682(9) 0.0384(4) Uani 1 1 d . . . . .
H38 H -0.097667 0.783765 0.548075 0.046 Uiso 1 1 calc R U . . .
C39 C -0.16504(16) 0.78101(11) 0.62622(10) 0.0418(5) Uani 1 1 d . . . . .
H39 H -0.243833 0.796550 0.614603 0.050 Uiso 1 1 calc R U . . .
C40 C -0.13747(15) 0.76550(10) 0.68248(10) 0.0381(4) Uani 1 1 d . . . . .
H40 H -0.198345 0.769671 0.709253 0.046 Uiso 1 1 calc R U . . .
C41 C -0.02162(14) 0.74378(9) 0.70081(8) 0.0297(4) Uani 1 1 d . . . . .
C42 C 0.12883(18) 0.74077(11) 0.55609(8) 0.0364(4) Uani 1 1 d . . . . .
H42 H 0.207948 0.726241 0.574554 0.044 Uiso 1 1 calc R U . . .
C43 C 0.1502(2) 0.80676(12) 0.51934(10) 0.0493(5) Uani 1 1 d . . . . .
H43A H 0.072698 0.825144 0.503977 0.074 Uiso 1 1 calc R U . . .
H43B H 0.200702 0.793359 0.488069 0.074 Uiso 1 1 calc R U . . .
H43C H 0.190898 0.844133 0.542389 0.074 Uiso 1 1 calc R U . . .
C44 C 0.0844(3) 0.67876(13) 0.51747(10) 0.0554(6) Uani 1 1 d . . . . .
H44A H 0.058195 0.638587 0.540804 0.083 Uiso 1 1 calc R U . . .
H44B H 0.150001 0.662816 0.494139 0.083 Uiso 1 1 calc R U . . .
H44C H 0.016504 0.695347 0.492859 0.083 Uiso 1 1 calc R U . . .
C45 C 0.00623(15) 0.72328(11) 0.76213(8) 0.0346(4) Uani 1 1 d . . . . .
H45 H 0.090058 0.739952 0.772292 0.041 Uiso 1 1 calc R U . . .
C46 C -0.07720(19) 0.75825(16) 0.80400(11) 0.0562(6) Uani 1 1 d . . . . .
H46A H -0.081463 0.810155 0.796892 0.084 Uiso 1 1 calc R U . . .
H46B H -0.045530 0.749647 0.842830 0.084 Uiso 1 1 calc R U . . .
H46C H -0.157996 0.737340 0.799078 0.084 Uiso 1 1 calc R U . . .
C47 C 0.00474(19) 0.64114(12) 0.76879(10) 0.0457(5) Uani 1 1 d . . . . .
H47A H -0.075059 0.622642 0.756839 0.069 Uiso 1 1 calc R U . . .
H47B H 0.022685 0.628536 0.808579 0.069 Uiso 1 1 calc R U . . .
H47C H 0.065655 0.619801 0.745193 0.069 Uiso 1 1 calc R U . . .
C48 C 0.50085(15) 0.78242(9) 0.78447(8) 0.0292(4) Uani 1 1 d . . . . .
C49 C 0.31494(15) 0.71142(10) 0.80685(7) 0.0291(3) Uani 1 1 d . . . . .
C50 C 0.20866(19) 0.86831(13) 0.82250(11) 0.0513(6) Uani 1 1 d . . . . .
H50 H 0.131482 0.865283 0.803567 0.062 Uiso 1 1 calc R U . . .
C51 C 0.2438(3) 0.83105(14) 0.87033(12) 0.0628(7) Uani 1 1 d . . . . .
H51 H 0.195251 0.797812 0.889606 0.075 Uiso 1 1 calc R U . . .
C52 C 0.3604(3) 0.84923(16) 0.88613(10) 0.0705(9) Uani 1 1 d . . . . .
H52 H 0.406213 0.831575 0.918127 0.085 Uiso 1 1 calc R U . . .
C53 C 0.3994(2) 0.89959(14) 0.84542(13) 0.0620(8) Uani 1 1 d . . . . .
H53 H 0.476656 0.921471 0.844971 0.074 Uiso 1 1 calc R U . . .
C54 C 0.3023(2) 0.91099(11) 0.80589(9) 0.0483(5) Uani 1 1 d . . . . .
H54 H 0.301455 0.942093 0.773955 0.058 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Al1 2.3854(5) . ?
Fe1 C48 1.7477(18) . ?
Fe1 C49 1.7428(19) . ?
Fe1 C50 2.099(2) . ?
Fe1 C51 2.090(2) . ?
Fe1 C52 2.101(2) . ?
Fe1 C53 2.095(2) . ?
Fe1 C54 2.111(2) . ?
Al1 O1 1.9577(11) . ?
Al1 N1 1.8732(14) . ?
Al1 N2 1.8953(13) . ?
O1 C1 1.4252(18) . ?
O1 C13 1.4261(17) . ?
O2 C48 1.152(2) . ?
O3 C49 1.156(2) . ?
N1 C2 1.399(2) . ?
N1 C24 1.4357(19) . ?
N2 C12 1.395(2) . ?
N2 C36 1.443(2) . ?
C1 C2 1.395(2) . ?
C1 C6 1.370(2) . ?
C2 C3 1.397(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(2) . ?
C4 C5 1.401(2) . ?
C4 C14 1.537(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(2) . ?
C6 C7 1.538(2) . ?
C7 C8 1.538(2) . ?
C7 C18 1.546(2) . ?
C7 C19 1.527(2) . ?
C8 C9 1.394(2) . ?
C8 C13 1.377(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.403(2) . ?
C10 C11 1.401(2) . ?
C10 C20 1.539(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.409(2) . ?
C12 C13 1.388(2) . ?
C14 C15 1.513(3) . ?
C14 C15A 1.544(8) . ?
C14 C16 1.561(3) . ?
C14 C16A 1.486(9) . ?
C14 C17 1.530(3) . ?
C14 C17A 1.617(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 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 1.535(3) . ?
C20 C22 1.537(3) . ?
C20 C23 1.529(3) . ?
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 C25 1.415(2) . ?
C24 C29 1.420(2) . ?
C25 C26 1.394(2) . ?
C25 C30 1.521(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(2) . ?
C29 C33 1.526(2) . ?
C30 H30 1.0000 . ?
C30 C31 1.528(3) . ?
C30 C32 1.526(3) . ?
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 1.532(2) . ?
C33 C35 1.533(3) . ?
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 C37 1.413(3) . ?
C36 C41 1.411(2) . ?
C37 C38 1.399(3) . ?
C37 C42 1.527(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.382(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.380(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.398(2) . ?
C41 C45 1.515(3) . ?
C42 H42 1.0000 . ?
C42 C43 1.528(3) . ?
C42 C44 1.537(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 1.0000 . ?
C45 C46 1.531(3) . ?
C45 C47 1.535(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C50 H50 0.9500 . ?
C50 C51 1.366(4) . ?
C50 C54 1.379(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.373(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.424(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.410(4) . ?
C54 H54 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C48 Fe1 Al1 81.26(6) . . ?
C48 Fe1 C50 155.89(9) . . ?
C48 Fe1 C51 147.96(11) . . ?
C48 Fe1 C52 110.90(11) . . ?
C48 Fe1 C53 96.21(9) . . ?
C48 Fe1 C54 117.65(9) . . ?
C49 Fe1 Al1 81.89(6) . . ?
C49 Fe1 C48 92.76(8) . . ?
C49 Fe1 C50 111.07(9) . . ?
C49 Fe1 C51 94.09(9) . . ?
C49 Fe1 C52 112.33(11) . . ?
C49 Fe1 C53 151.84(11) . . ?
C49 Fe1 C54 148.67(9) . . ?
C50 Fe1 Al1 97.97(7) . . ?
C50 Fe1 C52 64.26(10) . . ?
C50 Fe1 C54 38.24(10) . . ?
C51 Fe1 Al1 130.70(10) . . ?
C51 Fe1 C50 38.07(11) . . ?
C51 Fe1 C52 38.24(12) . . ?
C51 Fe1 C53 64.96(10) . . ?
C51 Fe1 C54 64.58(9) . . ?
C52 Fe1 Al1 159.94(7) . . ?
C52 Fe1 C54 65.64(10) . . ?
C53 Fe1 Al1 125.82(10) . . ?
C53 Fe1 C50 64.54(9) . . ?
C53 Fe1 C52 39.68(12) . . ?
C53 Fe1 C54 39.16(11) . . ?
C54 Fe1 Al1 94.75(6) . . ?
O1 Al1 Fe1 113.23(4) . . ?
N1 Al1 Fe1 118.18(4) . . ?
N1 Al1 O1 85.28(5) . . ?
N1 Al1 N2 119.01(6) . . ?
N2 Al1 Fe1 121.14(5) . . ?
N2 Al1 O1 84.18(5) . . ?
C1 O1 Al1 110.10(8) . . ?
C1 O1 C13 109.37(11) . . ?
C13 O1 Al1 111.17(8) . . ?
C2 N1 Al1 112.91(10) . . ?
C2 N1 C24 120.28(13) . . ?
C24 N1 Al1 125.53(10) . . ?
C12 N2 Al1 112.62(10) . . ?
C12 N2 C36 117.07(12) . . ?
C36 N2 Al1 127.36(10) . . ?
C2 C1 O1 114.38(13) . . ?
C6 C1 O1 118.21(13) . . ?
C6 C1 C2 127.13(14) . . ?
C1 C2 N1 115.95(14) . . ?
C1 C2 C3 115.23(14) . . ?
C3 C2 N1 128.74(14) . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.03(14) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C14 119.51(14) . . ?
C5 C4 C3 119.96(15) . . ?
C5 C4 C14 120.45(14) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 120.98(15) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 115.65(14) . . ?
C1 C6 C7 117.30(14) . . ?
C5 C6 C7 127.01(14) . . ?
C6 C7 C8 104.89(12) . . ?
C6 C7 C18 109.49(13) . . ?
C8 C7 C18 110.31(14) . . ?
C19 C7 C6 111.64(14) . . ?
C19 C7 C8 111.74(13) . . ?
C19 C7 C18 108.73(14) . . ?
C9 C8 C7 126.27(15) . . ?
C13 C8 C7 116.90(13) . . ?
C13 C8 C9 116.07(14) . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 120.94(15) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C20 118.25(15) . . ?
C11 C10 C9 119.61(14) . . ?
C11 C10 C20 121.85(15) . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.87(14) . . ?
C12 C11 H11 119.6 . . ?
N2 C12 C11 128.08(14) . . ?
C13 C12 N2 116.55(13) . . ?
C13 C12 C11 115.13(14) . . ?
C8 C13 O1 118.26(13) . . ?
C8 C13 C12 125.75(14) . . ?
C12 C13 O1 113.58(13) . . ?
C4 C14 C15A 115.5(4) . . ?
C4 C14 C16 106.73(16) . . ?
C4 C14 C17A 107.3(3) . . ?
C15 C14 C4 111.03(16) . . ?
C15 C14 C16 109.0(2) . . ?
C15 C14 C17 109.5(2) . . ?
C15A C14 C17A 103.1(5) . . ?
C16A C14 C4 110.9(4) . . ?
C16A C14 C15A 111.7(6) . . ?
C16A C14 C17A 107.6(6) . . ?
C17 C14 C4 113.18(16) . . ?
C17 C14 C16 107.24(19) . . ?
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 C15A H15D 109.5 . . ?
C14 C15A H15E 109.5 . . ?
C14 C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 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 C16A H16D 109.5 . . ?
C14 C16A H16E 109.5 . . ?
C14 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 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 . . ?
C14 C17A H17D 109.5 . . ?
C14 C17A H17E 109.5 . . ?
C14 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 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 111.11(15) . . ?
C21 C20 C22 107.55(16) . . ?
C22 C20 C10 108.14(15) . . ?
C23 C20 C10 112.39(15) . . ?
C23 C20 C21 109.12(18) . . ?
C23 C20 C22 108.36(17) . . ?
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 . . ?
C25 C24 N1 119.18(13) . . ?
C25 C24 C29 119.64(14) . . ?
C29 C24 N1 120.88(13) . . ?
C24 C25 C30 123.13(14) . . ?
C26 C25 C24 119.06(14) . . ?
C26 C25 C30 117.80(14) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.51(15) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.19(15) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 119.0 . . ?
C27 C28 C29 121.91(15) . . ?
C29 C28 H28 119.0 . . ?
C24 C29 C33 123.44(14) . . ?
C28 C29 C24 118.59(14) . . ?
C28 C29 C33 117.97(14) . . ?
C25 C30 H30 107.7 . . ?
C25 C30 C31 111.77(16) . . ?
C25 C30 C32 111.54(16) . . ?
C31 C30 H30 107.7 . . ?
C32 C30 H30 107.7 . . ?
C32 C30 C31 110.12(18) . . ?
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 . . ?
C29 C33 H33 108.3 . . ?
C29 C33 C34 112.25(15) . . ?
C29 C33 C35 110.42(14) . . ?
C34 C33 H33 108.3 . . ?
C34 C33 C35 109.03(15) . . ?
C35 C33 H33 108.3 . . ?
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 . . ?
C37 C36 N2 120.04(15) . . ?
C41 C36 N2 119.37(15) . . ?
C41 C36 C37 120.55(15) . . ?
C36 C37 C42 123.45(15) . . ?
C38 C37 C36 118.19(17) . . ?
C38 C37 C42 118.27(17) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.57(19) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.75(17) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 119.4 . . ?
C39 C40 C41 121.23(19) . . ?
C41 C40 H40 119.4 . . ?
C36 C41 C45 120.41(15) . . ?
C40 C41 C36 118.68(18) . . ?
C40 C41 C45 120.85(16) . . ?
C37 C42 H42 107.9 . . ?
C37 C42 C43 114.81(17) . . ?
C37 C42 C44 109.37(17) . . ?
C43 C42 H42 107.9 . . ?
C43 C42 C44 108.61(17) . . ?
C44 C42 H42 107.9 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45 107.3 . . ?
C41 C45 C46 114.05(17) . . ?
C41 C45 C47 110.21(16) . . ?
C46 C45 H45 107.3 . . ?
C46 C45 C47 110.27(18) . . ?
C47 C45 H45 107.3 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O2 C48 Fe1 177.73(17) . . ?
O3 C49 Fe1 178.28(16) . . ?
Fe1 C50 H50 124.5 . . ?
C51 C50 Fe1 70.60(13) . . ?
C51 C50 H50 125.2 . . ?
C51 C50 C54 109.6(2) . . ?
C54 C50 Fe1 71.35(12) . . ?
C54 C50 H50 125.2 . . ?
Fe1 C51 H51 123.6 . . ?
C50 C51 Fe1 71.33(13) . . ?
C50 C51 H51 125.4 . . ?
C50 C51 C52 109.3(2) . . ?
C52 C51 Fe1 71.30(14) . . ?
C52 C51 H51 125.4 . . ?
Fe1 C52 H52 124.7 . . ?
C51 C52 Fe1 70.45(14) . . ?
C51 C52 H52 126.5 . . ?
C51 C52 C53 106.9(2) . . ?
C53 C52 Fe1 69.93(12) . . ?
C53 C52 H52 126.5 . . ?
Fe1 C53 H53 123.9 . . ?
C52 C53 Fe1 70.39(13) . . ?
C52 C53 H53 126.3 . . ?
C54 C53 Fe1 71.04(11) . . ?
C54 C53 C52 107.4(2) . . ?
C54 C53 H53 126.3 . . ?
Fe1 C54 H54 124.8 . . ?
C50 C54 Fe1 70.41(12) . . ?
C50 C54 C53 106.8(2) . . ?
C50 C54 H54 126.6 . . ?
C53 C54 Fe1 69.80(12) . . ?
C53 C54 H54 126.6 . . ?

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 Al1 N1 C2 124.54(9) . . . . ?
Fe1 Al1 N1 C24 -42.48(13) . . . . ?
Fe1 Al1 N2 C12 -101.18(11) . . . . ?
Fe1 Al1 N2 C36 99.03(13) . . . . ?
Fe1 C50 C51 C52 61.55(16) . . . . ?
Fe1 C50 C54 C53 -60.63(14) . . . . ?
Fe1 C51 C52 C53 60.75(15) . . . . ?
Fe1 C52 C53 C54 61.79(14) . . . . ?
Fe1 C53 C54 C50 61.03(14) . . . . ?
Al1 O1 C1 C2 6.72(14) . . . . ?
Al1 O1 C1 C6 -167.65(11) . . . . ?
Al1 O1 C13 C8 170.99(11) . . . . ?
Al1 O1 C13 C12 7.59(16) . . . . ?
Al1 N1 C2 C1 -9.74(16) . . . . ?
Al1 N1 C2 C3 167.02(13) . . . . ?
Al1 N1 C24 C25 -71.79(18) . . . . ?
Al1 N1 C24 C29 101.94(16) . . . . ?
Al1 N2 C12 C11 174.13(14) . . . . ?
Al1 N2 C12 C13 -11.79(18) . . . . ?
Al1 N2 C36 C37 92.08(17) . . . . ?
Al1 N2 C36 C41 -85.50(18) . . . . ?
O1 Al1 N1 C2 10.66(10) . . . . ?
O1 Al1 N1 C24 -156.36(12) . . . . ?
O1 Al1 N2 C12 12.50(11) . . . . ?
O1 Al1 N2 C36 -147.29(14) . . . . ?
O1 C1 C2 N1 1.65(18) . . . . ?
O1 C1 C2 C3 -175.56(12) . . . . ?
O1 C1 C6 C5 175.14(12) . . . . ?
O1 C1 C6 C7 -2.64(19) . . . . ?
N1 Al1 N2 C12 93.81(12) . . . . ?
N1 Al1 N2 C36 -65.98(15) . . . . ?
N1 C2 C3 C4 -175.78(14) . . . . ?
N1 C24 C25 C26 170.77(15) . . . . ?
N1 C24 C25 C30 -8.3(2) . . . . ?
N1 C24 C29 C28 -170.17(15) . . . . ?
N1 C24 C29 C33 10.1(2) . . . . ?
N2 Al1 N1 C2 -70.01(12) . . . . ?
N2 Al1 N1 C24 122.97(12) . . . . ?
N2 C12 C13 O1 2.5(2) . . . . ?
N2 C12 C13 C8 -159.44(15) . . . . ?
N2 C36 C37 C38 -175.44(15) . . . . ?
N2 C36 C37 C42 8.3(2) . . . . ?
N2 C36 C41 C40 175.48(15) . . . . ?
N2 C36 C41 C45 -7.2(2) . . . . ?
C1 O1 C13 C8 49.20(17) . . . . ?
C1 O1 C13 C12 -114.20(14) . . . . ?
C1 C2 C3 C4 1.0(2) . . . . ?
C1 C6 C7 C8 44.09(18) . . . . ?
C1 C6 C7 C18 -74.28(17) . . . . ?
C1 C6 C7 C19 165.27(14) . . . . ?
C2 N1 C24 C25 122.07(16) . . . . ?
C2 N1 C24 C29 -64.2(2) . . . . ?
C2 C1 C6 C5 1.6(2) . . . . ?
C2 C1 C6 C7 -176.21(14) . . . . ?
C2 C3 C4 C5 -0.2(2) . . . . ?
C2 C3 C4 C14 176.58(14) . . . . ?
C3 C4 C5 C6 0.0(2) . . . . ?
C3 C4 C14 C15 53.5(2) . . . . ?
C3 C4 C14 C15A 5.5(5) . . . . ?
C3 C4 C14 C16 -65.2(2) . . . . ?
C3 C4 C14 C16A -122.8(5) . . . . ?
C3 C4 C14 C17 177.08(18) . . . . ?
C3 C4 C14 C17A 120.0(4) . . . . ?
C4 C5 C6 C1 -0.6(2) . . . . ?
C4 C5 C6 C7 176.94(14) . . . . ?
C5 C4 C14 C15 -129.7(2) . . . . ?
C5 C4 C14 C15A -177.7(4) . . . . ?
C5 C4 C14 C16 111.60(19) . . . . ?
C5 C4 C14 C16A 54.0(5) . . . . ?
C5 C4 C14 C17 -6.1(2) . . . . ?
C5 C4 C14 C17A -63.3(5) . . . . ?
C5 C6 C7 C8 -133.41(16) . . . . ?
C5 C6 C7 C18 108.23(18) . . . . ?
C5 C6 C7 C19 -12.2(2) . . . . ?
C6 C1 C2 N1 175.43(14) . . . . ?
C6 C1 C2 C3 -1.8(2) . . . . ?
C6 C7 C8 C9 129.35(16) . . . . ?
C6 C7 C8 C13 -40.18(18) . . . . ?
C7 C8 C9 C10 -165.99(15) . . . . ?
C7 C8 C13 O1 -4.6(2) . . . . ?
C7 C8 C13 C12 156.62(15) . . . . ?
C8 C9 C10 C11 3.9(3) . . . . ?
C8 C9 C10 C20 177.69(16) . . . . ?
C9 C8 C13 O1 -175.17(13) . . . . ?
C9 C8 C13 C12 -14.0(2) . . . . ?
C9 C10 C11 C12 -2.2(3) . . . . ?
C9 C10 C20 C21 50.4(2) . . . . ?
C9 C10 C20 C22 -67.4(2) . . . . ?
C9 C10 C20 C23 173.00(18) . . . . ?
C10 C11 C12 N2 167.55(16) . . . . ?
C10 C11 C12 C13 -6.6(2) . . . . ?
C11 C10 C20 C21 -135.92(18) . . . . ?
C11 C10 C20 C22 106.26(19) . . . . ?
C11 C10 C20 C23 -13.3(3) . . . . ?
C11 C12 C13 O1 177.35(13) . . . . ?
C11 C12 C13 C8 15.4(2) . . . . ?
C12 N2 C36 C37 -66.94(19) . . . . ?
C12 N2 C36 C41 115.49(17) . . . . ?
C13 O1 C1 C2 129.16(13) . . . . ?
C13 O1 C1 C6 -45.22(16) . . . . ?
C13 C8 C9 C10 3.6(2) . . . . ?
C14 C4 C5 C6 -176.77(14) . . . . ?
C18 C7 C8 C9 -112.85(18) . . . . ?
C18 C7 C8 C13 77.62(17) . . . . ?
C19 C7 C8 C9 8.2(2) . . . . ?
C19 C7 C8 C13 -161.30(15) . . . . ?
C20 C10 C11 C12 -175.84(16) . . . . ?
C24 N1 C2 C1 158.04(13) . . . . ?
C24 N1 C2 C3 -25.2(2) . . . . ?
C24 C25 C26 C27 0.3(3) . . . . ?
C24 C25 C30 C31 113.42(19) . . . . ?
C24 C25 C30 C32 -122.81(19) . . . . ?
C24 C29 C33 C34 -127.70(17) . . . . ?
C24 C29 C33 C35 110.40(18) . . . . ?
C25 C24 C29 C28 3.5(2) . . . . ?
C25 C24 C29 C33 -176.22(15) . . . . ?
C25 C26 C27 C28 2.0(3) . . . . ?
C26 C25 C30 C31 -65.6(2) . . . . ?
C26 C25 C30 C32 58.1(2) . . . . ?
C26 C27 C28 C29 -1.4(3) . . . . ?
C27 C28 C29 C24 -1.3(2) . . . . ?
C27 C28 C29 C33 178.45(16) . . . . ?
C28 C29 C33 C34 52.5(2) . . . . ?
C28 C29 C33 C35 -69.3(2) . . . . ?
C29 C24 C25 C26 -3.0(2) . . . . ?
C29 C24 C25 C30 177.91(15) . . . . ?
C30 C25 C26 C27 179.38(16) . . . . ?
C36 N2 C12 C11 -23.8(2) . . . . ?
C36 N2 C12 C13 150.25(14) . . . . ?
C36 C37 C38 C39 -0.5(3) . . . . ?
C36 C37 C42 C43 -124.87(19) . . . . ?
C36 C37 C42 C44 112.8(2) . . . . ?
C36 C41 C45 C46 157.19(17) . . . . ?
C36 C41 C45 C47 -78.2(2) . . . . ?
C37 C36 C41 C40 -2.1(2) . . . . ?
C37 C36 C41 C45 175.27(16) . . . . ?
C37 C38 C39 C40 -1.1(3) . . . . ?
C38 C37 C42 C43 58.9(2) . . . . ?
C38 C37 C42 C44 -63.5(2) . . . . ?
C38 C39 C40 C41 1.2(3) . . . . ?
C39 C40 C41 C36 0.4(3) . . . . ?
C39 C40 C41 C45 -176.90(17) . . . . ?
C40 C41 C45 C46 -25.5(3) . . . . ?
C40 C41 C45 C47 99.1(2) . . . . ?
C41 C36 C37 C38 2.1(2) . . . . ?
C41 C36 C37 C42 -174.14(16) . . . . ?
C42 C37 C38 C39 175.95(17) . . . . ?
C50 C51 C52 Fe1 -61.56(16) . . . . ?
C50 C51 C52 C53 -0.8(3) . . . . ?
C51 C50 C54 Fe1 60.48(15) . . . . ?
C51 C50 C54 C53 -0.2(2) . . . . ?
C51 C52 C53 Fe1 -61.09(16) . . . . ?
C51 C52 C53 C54 0.7(2) . . . . ?
C52 C53 C54 Fe1 -61.37(15) . . . . ?
C52 C53 C54 C50 -0.3(2) . . . . ?
C54 C50 C51 Fe1 -60.93(15) . . . . ?
C54 C50 C51 C52 0.6(3) . . . . ?

_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
;
####################################################################### 
# 
# 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_[(DippNON)AlOCFeCp]2
_database_code_depnum_ccdc_archive 'CCDC 2359919'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;Australian National University
Australia
;
_audit_update_record             
;
2024-06-02 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_audit_creation_date             2024-06-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C106 H134 Al2 Fe2 N4 O4, 5(C6 H6)'
_chemical_formula_sum            'C136 H164 Al2 Fe2 N4 O4'
_chemical_formula_weight         2084.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.70547(11)
_cell_length_b                   19.02701(8)
_cell_length_c                   25.22918(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.0477(4)
_cell_angle_gamma                90
_cell_volume                     11829.92(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    60759
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      77.8740
_cell_measurement_theta_min      2.9150
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.917
_exptl_absorpt_coefficient_mu    2.525
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67291
_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_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4472
_exptl_crystal_size_max          0.035
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.001
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            120135
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.023
_diffrn_reflns_theta_min         2.934
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  17.00   0.50    1.00    --  -46.45  25.00  38.00   50
  2  ω   -119.00 -35.00   0.50    1.00    --  -46.45 -25.00-124.00  168
  3  ω     25.00  52.00   0.50    1.00    --   46.45 -25.00-124.00   54
  4  ω     36.00 121.00   0.50    1.00    --   46.45  25.00  38.00  170
  5  ω    124.00 150.00   0.50    4.00    --  107.75  25.00  38.00   52
  6  ω     -3.00  28.00   0.50    1.00    --  -46.45  19.00-120.00   62
  7  ω     -1.00  25.00   0.50    1.00    --  -46.45  19.00 -30.00   52
  8  ω    -23.00  25.00   0.50    1.00    --  -46.45  57.00-180.00   96
  9  ω     -8.00  29.00   0.50    1.00    --  -46.45  19.00 -60.00   74
 10  ω     -8.00  26.00   0.50    1.00    --  -46.45  19.00-180.00   68
 11  ω     38.00  90.00   0.50    1.00    --   46.45-125.00 -60.00  104
 12  ω     41.00  83.00   0.50    1.00    --   46.45-125.00-150.00   84
 13  ω     33.00  87.00   0.50    1.00    --   46.45-125.00 150.00  108
 14  ω    139.00 178.00   0.50    4.00    --  107.75  15.00 -60.00   78
 15  ω     93.00 119.00   0.50    4.00    --  107.75 -77.00-150.00   52
 16  ω    101.00 127.00   0.50    4.00    --  107.75  15.00 -60.00   52
 17  ω     39.00  65.00   0.50    4.00    --  107.75-125.00 120.00   52
 18  ω     77.00 112.00   0.50    4.00    --  107.75-125.00 120.00   70
 19  ω     32.00  59.00   0.50    4.00    --  107.75 -30.00 150.00   54
 20  ω     35.00  85.00   0.50    4.00    --  107.75 -61.00 -90.00  100
 21  ω     35.00  73.00   0.50    4.00    --  107.75 -77.00-150.00   76
 22  ω     86.00 138.00   0.50    4.00    --  107.75  77.00 -90.00  104
 23  ω     94.00 140.00   0.50    4.00    --  107.75  15.00-150.00   92
 24  ω     37.00  72.00   0.50    4.00    --  107.75 -45.00-150.00   70
 25  ω    146.00 173.00   0.50    4.00    --  107.75  15.00-150.00   54
 26  ω     32.00  58.00   0.50    4.00    --  107.75 -30.00 -30.00   52
 27  ω     75.00 103.00   0.50    4.00    --  107.75 -95.00 -60.00   56
 28  ω     66.00 104.00   0.50    4.00    --  107.75 -95.00  60.00   76
 29  ω     43.00  69.00   0.50    4.00    --  107.75 -45.00  30.00   52
 30  ω     34.00  83.00   0.50    4.00    --  107.75 -61.00-150.00   98
 31  ω     45.00  77.00   0.50    4.00    --  107.75 -95.00-180.00   64
 32  ω     61.00 107.00   0.50    4.00    --  107.75-103.00-102.97   92
 33  ω     36.00  62.00   0.50    4.00    --  107.75 -95.00-120.00   52
 34  ω     94.00 142.00   0.50    4.00    --  107.75 125.00-180.00   96
 35  ω     37.00  65.00   0.50    4.00    --  107.75-125.00 150.00   56
 36  ω     35.00  60.00   0.50    4.00    --  107.75 -45.00   0.00   50
 37  ω    105.00 165.00   0.50    4.00    --  107.75  15.00  90.00  120
 38  ω     36.00 106.00   0.50    4.00    --  107.75 -95.00 -30.00  140
 39  ω     71.00 106.00   0.50    4.00    --  107.75 -95.00   0.00   70
 40  ω     58.00  84.00   0.50    4.00    --  107.75 -61.00 150.00   52
 41  ω     57.00  83.00   0.50    4.00    --  107.75-125.00  30.00   52
 42  ω     37.00  67.00   0.50    4.00    --  107.75-125.00-150.00   60
 43  ω     82.00 112.00   0.50    4.00    --  107.75-125.00-150.00   60
 44  ω    105.00 133.00   0.50    4.00    --  107.75  30.00 150.00   56
 45  ω    149.00 178.00   0.50    4.00    --  107.75  77.00 -90.00   58
 46  ω     56.00 109.00   0.50    4.00    --  107.75 -85.00   0.64  106
 47  ω     71.00 112.00   0.50    4.00    --  107.75-125.00-180.00   82
 48  ω    127.00 152.00   0.50    4.00    --  107.75  30.00   0.00   50
 49  ω    126.00 178.00   0.50    4.00    --  107.75 125.00 -30.00  104
 50  ω    131.00 156.00   0.50    4.00    --  107.75 125.00  90.00   50
 51  ω    131.00 157.00   0.50    4.00    --  107.75  15.00  30.00   52
 52  ω    120.00 145.00   0.50    4.00    --  107.75  45.00-150.00   50
 53  ω     35.00  67.00   0.50    4.00    --  107.75 -45.00 -30.00   64
 54  ω     94.00 119.00   0.50    4.00    --  107.75-133.00 -80.73   50
 55  ω     35.00  60.00   0.50    4.00    --  107.75 -45.00 120.00   50
 56  ω    102.00 153.00   0.50    4.00    --  107.75  15.00   0.00  102
 57  ω    132.00 158.00   0.50    4.00    --  107.75  15.00  60.00   52
 58  ω     36.00  61.00   0.50    4.00    --  107.75 -77.00 -60.00   50
 59  ω     87.00 113.00   0.50    4.00    --  107.75 -77.00 -60.00   52
 60  ω     55.00 106.00   0.50    4.00    --  107.75 -81.00  15.18  102
 61  ω     34.00  68.00   0.50    4.00    --  107.75 -61.00  30.00   68
 62  ω     83.00 111.00   0.50    4.00    --  107.75-125.00 150.00   56
 63  ω     81.00 106.00   0.50    4.00    --  107.75 -95.00 -90.00   50
 64  ω     79.00 104.00   0.50    4.00    --  107.75 -95.00  90.00   50
 65  ω     76.00 109.00   0.50    4.00    --  107.75-109.00 -10.62   66
 66  ω     78.00 112.00   0.50    4.00    --  107.75-125.00-120.00   68
 67  ω     41.00  81.00   0.50    4.00    --  107.75 -73.00-167.85   80
 68  ω     32.00  58.00   0.50    4.00    --  107.75 -30.00 120.00   52
 69  ω     38.00  64.00   0.50    4.00    --  107.75 -95.00   0.00   52
 70  ω    114.00 161.00   0.50    4.00    --  107.75  45.00 -90.00   94
 71  ω     99.00 125.00   0.50    4.00    --  107.75  45.00  60.00   52
 72  ω    105.00 130.00   0.50    4.00    --  107.75  88.00 -65.94   50
 73  ω     79.00 105.00   0.50    4.00    --  107.75 -95.00 120.00   52
 74  ω     44.00  69.00   0.50    4.00    --  107.75 -77.00  60.00   50
 75  ω     40.00  66.00   0.50    4.00    --  107.75 -77.00  90.00   52
 76  ω     84.00 119.00   0.50    4.00    --  107.75 -77.00  90.00   70
 77  ω    100.00 129.00   0.50    4.00    --  107.75  77.00  60.00   58
 78  ω    136.00 162.00   0.50    4.00    --  107.75  77.00  60.00   52
 79  ω     79.00 104.00   0.50    4.00    --  107.75   0.00-180.00   50
 80  ω    131.00 157.00   0.50    4.00    --  107.75   0.00-180.00   52
 81  ω     37.00  71.00   0.50    4.00    --  107.75 -95.00 120.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11977
_reflns_number_total             12597
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       '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)'
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         12597
_refine_ls_number_restraints     111
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.909
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0665P)²+11.9060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1202
_refine_special_details          ?
_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. Restrained distances
 C16-C14 = C16A-C14 = C17-C14 = C17A-C14 = C15-C14 = C15A-C14
 1.53 with sigma of 0.008
 C69-C66 = C70-C69 = C70_$2-C70
 1.4 with sigma of 0.008
3. Uiso/Uaniso restraints and constraints
C14 \\sim C15 \\sim C15A \\sim C16 \\sim C16A \\sim C17 \\sim C17A: within 2A
with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
4. Others
 Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16A)=Sof(H16D)=Sof(H16E)=
 Sof(H16F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(1)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1)
 Fixed Sof: C66(0.5) H66(0.5) C71(0.5) H71(0.5) C70(0.5) H70(0.5) C69(0.5)
 H69(0.5) C68(0.5) H68(0.5) C67(0.5) H67(0.5)
5.a Ternary CH refined with riding coordinates:
 C30(H30), C33(H33), C42(H42), C45(H45)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C11(H11), C26(H26), C27(H27), C28(H28), C38(H38),
 C39(H39), C40(H40), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C54(H54),
  C55(H55), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60), C65(H65),
 C64(H64), C63(H63), C62(H62), C61(H61), C66(H66), C71(H71), C70(H70), C69(H69),
  C68(H68), C67(H67)
5.c Fitted hexagon refined as free rotating group:
 C54(C55,C56,C57,C58,C59), C60(C65,C64,C63,C62,C61), C66(C71,C70,C69,C68,C67)
5.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C15A(H15D,H15E,H15F), C16(H16A,H16B,H16C), C16A(H16D,
 H16E,H16F), C17(H17A,H17B,H17C), C17A(H17D,H17E,H17F), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C),
 C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.27242(2) 0.70712(2) 0.47586(2) 0.02097(8) Uani 1 1 d . . . . .
Al1 Al 0.24940(2) 0.57039(2) 0.58781(2) 0.01837(10) Uani 1 1 d . . . . .
O1 O 0.22357(4) 0.53913(5) 0.65307(4) 0.0190(2) Uani 1 1 d . . . . .
O2 O 0.22967(5) 0.65602(6) 0.57429(5) 0.0270(2) Uani 1 1 d . . . . .
N1 N 0.31812(5) 0.56419(7) 0.62237(5) 0.0204(2) Uani 1 1 d . . . . .
N2 N 0.20323(5) 0.50406(7) 0.55526(5) 0.0202(2) Uani 1 1 d . . . . .
C1 C 0.26634(6) 0.52647(8) 0.69241(6) 0.0199(3) Uani 1 1 d . . . . .
C2 C 0.31699(6) 0.54241(8) 0.67530(6) 0.0203(3) Uani 1 1 d . . . . .
C3 C 0.36036(6) 0.53208(9) 0.71327(6) 0.0245(3) Uani 1 1 d . . . . .
H3 H 0.396090 0.544265 0.704991 0.029 Uiso 1 1 calc R U . . .
C4 C 0.35175(7) 0.50393(9) 0.76345(6) 0.0257(3) Uani 1 1 d . . . . .
C5 C 0.29964(7) 0.48323(9) 0.77547(6) 0.0253(3) Uani 1 1 d . . . . .
H5 H 0.294482 0.461985 0.808815 0.030 Uiso 1 1 calc R U . . .
C6 C 0.25494(6) 0.49351(8) 0.73879(6) 0.0220(3) Uani 1 1 d . . . . .
C7 C 0.19603(6) 0.46982(9) 0.74419(6) 0.0239(3) Uani 1 1 d . . . . .
C8 C 0.17477(6) 0.44271(8) 0.68910(6) 0.0222(3) Uani 1 1 d . . . . .
C9 C 0.14132(6) 0.38422(9) 0.67783(6) 0.0252(3) Uani 1 1 d . . . . .
H9 H 0.129394 0.356665 0.706163 0.030 Uiso 1 1 calc R U . . .
C10 C 0.12528(6) 0.36599(8) 0.62510(7) 0.0249(3) Uani 1 1 d . . . . .
C11 C 0.14373(7) 0.40519(8) 0.58298(6) 0.0243(3) Uani 1 1 d . . . . .
H11 H 0.132412 0.392706 0.547459 0.029 Uiso 1 1 calc R U . . .
C12 C 0.17846(6) 0.46223(8) 0.59243(6) 0.0210(3) Uani 1 1 d . . . . .
C13 C 0.18957(6) 0.47911(8) 0.64555(6) 0.0199(3) Uani 1 1 d . . . . .
C14 C 0.40131(7) 0.49257(11) 0.80314(7) 0.0351(4) Uani 1 1 d D U . . .
C15 C 0.4311(3) 0.5602(3) 0.8133(2) 0.0742(16) Uani 0.699(6) 1 d D U P A 1
H15A H 0.442638 0.578845 0.779726 0.111 Uiso 0.699(6) 1 calc R U P A 1
H15B H 0.463033 0.551786 0.837795 0.111 Uiso 0.699(6) 1 calc R U P A 1
H15C H 0.407141 0.594130 0.829123 0.111 Uiso 0.699(6) 1 calc R U P A 1
C15A C 0.4473(4) 0.5462(5) 0.7932(4) 0.049(2) Uani 0.301(6) 1 d D U P A 2
H15D H 0.462015 0.536109 0.758935 0.073 Uiso 0.301(6) 1 calc R U P A 2
H15E H 0.476304 0.542063 0.821637 0.073 Uiso 0.301(6) 1 calc R U P A 2
H15F H 0.432563 0.593983 0.792828 0.073 Uiso 0.301(6) 1 calc R U P A 2
C16 C 0.43865(18) 0.4383(3) 0.77779(17) 0.0603(12) Uani 0.699(6) 1 d D U P A 1
H16A H 0.418342 0.394884 0.769956 0.090 Uiso 0.699(6) 1 calc R U P A 1
H16B H 0.469994 0.428211 0.802618 0.090 Uiso 0.699(6) 1 calc R U P A 1
H16C H 0.451204 0.457660 0.744808 0.090 Uiso 0.699(6) 1 calc R U P A 1
C16A C 0.4254(4) 0.4211(4) 0.7990(5) 0.058(2) Uani 0.301(6) 1 d D U P A 2
H16D H 0.400755 0.386117 0.812538 0.086 Uiso 0.301(6) 1 calc R U P A 2
H16E H 0.460319 0.419336 0.819943 0.086 Uiso 0.301(6) 1 calc R U P A 2
H16F H 0.431003 0.410825 0.761682 0.086 Uiso 0.301(6) 1 calc R U P A 2
C17 C 0.38619(12) 0.4587(2) 0.85525(12) 0.0470(10) Uani 0.699(6) 1 d D U P A 1
H17A H 0.359838 0.488494 0.871891 0.070 Uiso 0.699(6) 1 calc R U P A 1
H17B H 0.418844 0.453660 0.879351 0.070 Uiso 0.699(6) 1 calc R U P A 1
H17C H 0.370238 0.412269 0.847796 0.070 Uiso 0.699(6) 1 calc R U P A 1
C17A C 0.3882(3) 0.5115(7) 0.8600(2) 0.058(2) Uani 0.301(6) 1 d D U P A 2
H17D H 0.374867 0.559954 0.860863 0.088 Uiso 0.301(6) 1 calc R U P A 2
H17E H 0.421053 0.507013 0.883909 0.088 Uiso 0.301(6) 1 calc R U P A 2
H17F H 0.360242 0.479511 0.871641 0.088 Uiso 0.301(6) 1 calc R U P A 2
C18 C 0.16152(7) 0.53393(10) 0.75844(7) 0.0318(4) Uani 1 1 d . . . . .
H18A H 0.162387 0.569326 0.730296 0.048 Uiso 1 1 calc R U . . .
H18B H 0.176328 0.554126 0.792143 0.048 Uiso 1 1 calc R U . . .
H18C H 0.123978 0.519004 0.761931 0.048 Uiso 1 1 calc R U . . .
C19 C 0.19242(7) 0.41314(10) 0.78681(7) 0.0320(4) Uani 1 1 d . . . . .
H19A H 0.154560 0.398395 0.788382 0.048 Uiso 1 1 calc R U . . .
H19B H 0.205835 0.432116 0.821392 0.048 Uiso 1 1 calc R U . . .
H19C H 0.214551 0.372624 0.777971 0.048 Uiso 1 1 calc R U . . .
C20 C 0.08765(7) 0.30325(9) 0.61096(7) 0.0302(4) Uani 1 1 d . . . . .
C21 C 0.07279(9) 0.26265(11) 0.66021(8) 0.0418(5) Uani 1 1 d . . . . .
H21A H 0.105976 0.245807 0.679737 0.063 Uiso 1 1 calc R U . . .
H21B H 0.049824 0.222458 0.649303 0.063 Uiso 1 1 calc R U . . .
H21C H 0.053064 0.293658 0.683145 0.063 Uiso 1 1 calc R U . . .
C22 C 0.11582(9) 0.25242(10) 0.57444(9) 0.0436(5) Uani 1 1 d . . . . .
H22A H 0.122550 0.276339 0.541140 0.065 Uiso 1 1 calc R U . . .
H22B H 0.092482 0.211487 0.566790 0.065 Uiso 1 1 calc R U . . .
H22C H 0.150394 0.236995 0.592089 0.065 Uiso 1 1 calc R U . . .
C23 C 0.03563(8) 0.33058(11) 0.58152(9) 0.0412(5) Uani 1 1 d . . . . .
H23A H 0.016594 0.361578 0.605031 0.062 Uiso 1 1 calc R U . . .
H23B H 0.012165 0.290841 0.570682 0.062 Uiso 1 1 calc R U . . .
H23C H 0.044816 0.356854 0.549965 0.062 Uiso 1 1 calc R U . . .
C24 C 0.37033(6) 0.58245(9) 0.60462(6) 0.0220(3) Uani 1 1 d . . . . .
C25 C 0.40004(7) 0.53189(9) 0.57809(7) 0.0273(3) Uani 1 1 d . . . . .
C26 C 0.45099(7) 0.55056(11) 0.56168(8) 0.0362(4) Uani 1 1 d . . . . .
H26 H 0.471368 0.517132 0.543442 0.043 Uiso 1 1 calc R U . . .
C27 C 0.47214(7) 0.61686(12) 0.57160(8) 0.0402(4) Uani 1 1 d . . . . .
H27 H 0.506810 0.628795 0.560213 0.048 Uiso 1 1 calc R U . . .
C28 C 0.44300(7) 0.66534(11) 0.59787(7) 0.0356(4) Uani 1 1 d . . . . .
H28 H 0.458120 0.710620 0.604726 0.043 Uiso 1 1 calc R U . . .
C29 C 0.39165(7) 0.65012(9) 0.61490(6) 0.0261(3) Uani 1 1 d . . . . .
C30 C 0.36217(8) 0.70650(9) 0.64417(7) 0.0307(4) Uani 1 1 d . . . . .
H30 H 0.323771 0.690898 0.646565 0.037 Uiso 1 1 calc R U . . .
C31 C 0.36138(8) 0.77713(10) 0.61524(8) 0.0372(4) Uani 1 1 d . . . . .
H31A H 0.398502 0.795135 0.614718 0.056 Uiso 1 1 calc R U . . .
H31B H 0.339237 0.810647 0.633761 0.056 Uiso 1 1 calc R U . . .
H31C H 0.345892 0.770878 0.578707 0.056 Uiso 1 1 calc R U . . .
C32 C 0.38773(11) 0.71649(12) 0.70096(8) 0.0479(5) Uani 1 1 d . . . . .
H32A H 0.386181 0.672073 0.720455 0.072 Uiso 1 1 calc R U . . .
H32B H 0.367673 0.752693 0.719051 0.072 Uiso 1 1 calc R U . . .
H32C H 0.425652 0.731084 0.699593 0.072 Uiso 1 1 calc R U . . .
C33 C 0.37886(8) 0.45773(10) 0.56821(8) 0.0354(4) Uani 1 1 d . . . . .
H33 H 0.338325 0.460079 0.565322 0.042 Uiso 1 1 calc R U . . .
C34 C 0.39586(14) 0.40979(13) 0.61511(10) 0.0631(7) Uani 1 1 d . . . . .
H34A H 0.435495 0.409833 0.620985 0.095 Uiso 1 1 calc R U . . .
H34B H 0.383165 0.361846 0.607311 0.095 Uiso 1 1 calc R U . . .
H34C H 0.379805 0.426960 0.647096 0.095 Uiso 1 1 calc R U . . .
C35 C 0.39650(11) 0.42529(13) 0.51708(9) 0.0508(5) Uani 1 1 d . . . . .
H35A H 0.387319 0.457230 0.487324 0.076 Uiso 1 1 calc R U . . .
H35B H 0.377761 0.380373 0.510679 0.076 Uiso 1 1 calc R U . . .
H35C H 0.435793 0.417377 0.520309 0.076 Uiso 1 1 calc R U . . .
C36 C 0.17560(6) 0.50218(8) 0.50297(6) 0.0211(3) Uani 1 1 d . . . . .
C37 C 0.12657(7) 0.53965(9) 0.49402(6) 0.0250(3) Uani 1 1 d . . . . .
C38 C 0.09839(8) 0.53446(10) 0.44408(7) 0.0337(4) Uani 1 1 d . . . . .
H38 H 0.065443 0.559695 0.437315 0.040 Uiso 1 1 calc R U . . .
C39 C 0.11766(9) 0.49330(11) 0.40450(7) 0.0386(4) Uani 1 1 d . . . . .
H39 H 0.097981 0.490180 0.370847 0.046 Uiso 1 1 calc R U . . .
C40 C 0.16557(8) 0.45670(10) 0.41394(7) 0.0335(4) Uani 1 1 d . . . . .
H40 H 0.178432 0.428429 0.386455 0.040 Uiso 1 1 calc R U . . .
C41 C 0.19554(7) 0.46012(8) 0.46269(6) 0.0254(3) Uani 1 1 d . . . . .
C42 C 0.10246(7) 0.58442(9) 0.53634(7) 0.0285(3) Uani 1 1 d . . . . .
H42 H 0.128618 0.584507 0.568443 0.034 Uiso 1 1 calc R U . . .
C43 C 0.04882(8) 0.55380(11) 0.55253(9) 0.0414(4) Uani 1 1 d . . . . .
H43A H 0.022414 0.553139 0.521664 0.062 Uiso 1 1 calc R U . . .
H43B H 0.034882 0.582866 0.580601 0.062 Uiso 1 1 calc R U . . .
H43C H 0.054791 0.505771 0.565703 0.062 Uiso 1 1 calc R U . . .
C44 C 0.09450(7) 0.66046(10) 0.51790(8) 0.0349(4) Uani 1 1 d . . . . .
H44A H 0.129334 0.679871 0.508614 0.052 Uiso 1 1 calc R U . . .
H44B H 0.080515 0.688395 0.546570 0.052 Uiso 1 1 calc R U . . .
H44C H 0.068549 0.661874 0.486693 0.052 Uiso 1 1 calc R U . . .
C45 C 0.24814(7) 0.41894(9) 0.47100(7) 0.0311(4) Uani 1 1 d . . . . .
H45 H 0.271765 0.444350 0.498547 0.037 Uiso 1 1 calc R U . . .
C46 C 0.23894(12) 0.34561(14) 0.49189(15) 0.0763(10) Uani 1 1 d . . . . .
H46A H 0.221470 0.348627 0.525506 0.114 Uiso 1 1 calc R U . . .
H46B H 0.273868 0.321418 0.497777 0.114 Uiso 1 1 calc R U . . .
H46C H 0.215534 0.319334 0.465918 0.114 Uiso 1 1 calc R U . . .
C47 C 0.27889(10) 0.41531(14) 0.42089(10) 0.0540(6) Uani 1 1 d . . . . .
H47A H 0.259098 0.385182 0.394644 0.081 Uiso 1 1 calc R U . . .
H47B H 0.315132 0.395747 0.429569 0.081 Uiso 1 1 calc R U . . .
H47C H 0.282248 0.462652 0.406181 0.081 Uiso 1 1 calc R U . . .
C48 C 0.30230(8) 0.60409(9) 0.47260(7) 0.0319(4) Uani 1 1 d . . . . .
H48 H 0.300995 0.569378 0.499544 0.038 Uiso 1 1 calc R U . . .
C49 C 0.26174(8) 0.61553(9) 0.43066(7) 0.0311(4) Uani 1 1 d . . . . .
H49 H 0.228456 0.590739 0.425017 0.037 Uiso 1 1 calc R U . . .
C50 C 0.28024(7) 0.67094(9) 0.39873(6) 0.0285(3) Uani 1 1 d . . . . .
H50 H 0.261546 0.689506 0.367635 0.034 Uiso 1 1 calc R U . . .
C51 C 0.33147(7) 0.69371(10) 0.42137(7) 0.0310(4) Uani 1 1 d . . . . .
H51 H 0.353040 0.730024 0.407896 0.037 Uiso 1 1 calc R U . . .
C52 C 0.34503(7) 0.65292(10) 0.46767(7) 0.0326(4) Uani 1 1 d . . . . .
H52 H 0.376778 0.657527 0.490941 0.039 Uiso 1 1 calc R U . . .
C53 C 0.24024(7) 0.70119(8) 0.53731(6) 0.0236(3) Uani 1 1 d . . . . .
C54 C 0.44262(11) 0.23654(13) 0.68257(8) 0.0873(10) Uani 1 1 d G . . . .
H54 H 0.433291 0.236271 0.718462 0.105 Uiso 1 1 calc R U . . .
C55 C 0.48990(9) 0.26963(12) 0.66911(9) 0.0830(10) Uani 1 1 d G . . . .
H55 H 0.512883 0.291970 0.695794 0.100 Uiso 1 1 calc R U . . .
C56 C 0.50355(7) 0.27003(12) 0.61659(11) 0.0929(12) Uani 1 1 d G . . . .
H56 H 0.535861 0.292642 0.607391 0.111 Uiso 1 1 calc R U . . .
C57 C 0.46992(10) 0.23734(13) 0.57755(8) 0.0926(12) Uani 1 1 d G . . . .
H57 H 0.479246 0.237614 0.541656 0.111 Uiso 1 1 calc R U . . .
C58 C 0.42264(9) 0.20425(12) 0.59101(9) 0.0849(11) Uani 1 1 d G . . . .
H58 H 0.399654 0.181915 0.564322 0.102 Uiso 1 1 calc R U . . .
C59 C 0.40899(9) 0.20386(12) 0.64352(10) 0.0903(11) Uani 1 1 d G . . . .
H59 H 0.376675 0.181242 0.652725 0.108 Uiso 1 1 calc R U . . .
C60 C 0.28423(9) 0.21570(10) 0.77689(7) 0.0692(8) Uani 1 1 d G . . . .
H60 H 0.289331 0.191514 0.809804 0.083 Uiso 1 1 calc R U . . .
C65 C 0.24463(8) 0.19331(9) 0.73875(9) 0.0715(8) Uani 1 1 d G . . . .
H65 H 0.222656 0.153807 0.745595 0.086 Uiso 1 1 calc R U . . .
C64 C 0.23717(8) 0.22870(12) 0.69059(8) 0.0763(9) Uani 1 1 d G . . . .
H64 H 0.210097 0.213390 0.664522 0.092 Uiso 1 1 calc R U . . .
C63 C 0.26931(10) 0.28649(11) 0.68057(7) 0.0817(10) Uani 1 1 d G . . . .
H63 H 0.264214 0.310679 0.647657 0.098 Uiso 1 1 calc R U . . .
C62 C 0.30892(9) 0.30889(10) 0.71871(8) 0.0797(10) Uani 1 1 d G . . . .
H62 H 0.330889 0.348388 0.711865 0.096 Uiso 1 1 calc R U . . .
C61 C 0.31638(8) 0.27350(11) 0.76687(7) 0.0735(8) Uani 1 1 d G . . . .
H61 H 0.343448 0.288806 0.792938 0.088 Uiso 1 1 calc R U . . .
C66 C -0.0060(2) 0.5194(2) 0.79699(12) 0.0787(16) Uani 0.5 1 d DG U P B -1
H66 H -0.012798 0.529806 0.832744 0.094 Uiso 0.5 1 calc R U P B -1
C71 C 0.00361(19) 0.4505(2) 0.78198(14) 0.0874(17) Uani 0.5 1 d G U P B -1
H71 H 0.003323 0.413766 0.807477 0.105 Uiso 0.5 1 calc R U P B -1
C70 C 0.0136(2) 0.43529(18) 0.72968(16) 0.0867(17) Uani 0.5 1 d DG U P B -1
H70 H 0.020142 0.388177 0.719420 0.104 Uiso 0.5 1 calc R U P B -1
C69 C 0.01401(18) 0.4890(2) 0.69238(12) 0.0755(15) Uani 0.5 1 d DG U P B -1
H69 H 0.020840 0.478628 0.656629 0.091 Uiso 0.5 1 calc R U P B -1
C68 C 0.0044(2) 0.55795(19) 0.70739(14) 0.0645(13) Uani 0.5 1 d G U P B -1
H68 H 0.004719 0.594667 0.681895 0.077 Uiso 0.5 1 calc R U P B -1
C67 C -0.0056(2) 0.5731(2) 0.75969(16) 0.0705(15) Uani 0.5 1 d G U P B -1
H67 H -0.012100 0.620258 0.769952 0.085 Uiso 0.5 1 calc R U P B -1


_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 C48 2.0983(17) . ?
Fe1 C49 2.0891(16) . ?
Fe1 C50 2.0858(16) . ?
Fe1 C51 2.0895(17) . ?
Fe1 C52 2.0919(17) . ?
Fe1 C53 1.7995(16) 7_566 ?
Fe1 C53 1.7951(17) . ?
Al1 O1 1.9027(11) . ?
Al1 O2 1.7276(12) . ?
Al1 N1 1.8568(13) . ?
Al1 N2 1.8536(13) . ?
O1 C1 1.4183(17) . ?
O1 C13 1.4223(17) . ?
O2 C53 1.308(2) . ?
N1 C2 1.4004(19) . ?
N1 C24 1.4377(19) . ?
N2 C12 1.4029(19) . ?
N2 C36 1.4424(19) . ?
C1 C2 1.386(2) . ?
C1 C6 1.374(2) . ?
C2 C3 1.400(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.405(2) . ?
C4 C5 1.400(2) . ?
C4 C14 1.541(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.404(2) . ?
C6 C7 1.539(2) . ?
C7 C8 1.540(2) . ?
C7 C18 1.545(2) . ?
C7 C19 1.530(2) . ?
C8 C9 1.403(2) . ?
C8 C13 1.370(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.405(2) . ?
C10 C11 1.400(2) . ?
C10 C20 1.540(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.394(2) . ?
C12 C13 1.387(2) . ?
C14 C15 1.495(4) . ?
C14 C15A 1.561(7) . ?
C14 C16 1.552(4) . ?
C14 C16A 1.492(6) . ?
C14 C17 1.534(3) . ?
C14 C17A 1.537(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 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 1.530(2) . ?
C20 C22 1.536(3) . ?
C20 C23 1.529(3) . ?
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 C25 1.408(2) . ?
C24 C29 1.408(2) . ?
C25 C26 1.398(2) . ?
C25 C33 1.519(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.370(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.398(2) . ?
C29 C30 1.517(2) . ?
C30 H30 1.0000 . ?
C30 C31 1.529(3) . ?
C30 C32 1.536(3) . ?
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 1.529(3) . ?
C33 C35 1.521(3) . ?
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 C37 1.410(2) . ?
C36 C41 1.410(2) . ?
C37 C38 1.399(2) . ?
C37 C42 1.520(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.380(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.379(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.392(2) . ?
C41 C45 1.519(2) . ?
C42 H42 1.0000 . ?
C42 C43 1.529(3) . ?
C42 C44 1.528(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 1.0000 . ?
C45 C46 1.514(3) . ?
C45 C47 1.522(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48 0.9500 . ?
C48 C49 1.422(3) . ?
C48 C52 1.418(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.422(2) . ?
C50 H50 0.9500 . ?
C50 C51 1.419(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.423(3) . ?
C52 H52 0.9500 . ?
C54 H54 0.9500 . ?
C54 C55 1.3900 . ?
C54 C59 1.3900 . ?
C55 H55 0.9500 . ?
C55 C56 1.3900 . ?
C56 H56 0.9500 . ?
C56 C57 1.3900 . ?
C57 H57 0.9500 . ?
C57 C58 1.3900 . ?
C58 H58 0.9500 . ?
C58 C59 1.3900 . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C60 C65 1.3900 . ?
C60 C61 1.3900 . ?
C65 H65 0.9500 . ?
C65 C64 1.3900 . ?
C64 H64 0.9500 . ?
C64 C63 1.3900 . ?
C63 H63 0.9500 . ?
C63 C62 1.3900 . ?
C62 H62 0.9500 . ?
C62 C61 1.3900 . ?
C61 H61 0.9500 . ?
C66 H66 0.9500 . ?
C66 C71 1.3900 . ?
C66 C67 1.3900 . ?
C71 H71 0.9500 . ?
C71 C70 1.3900 . ?
C70 H70 0.9500 . ?
C70 C69 1.3900 . ?
C69 H69 0.9500 . ?
C69 C68 1.3900 . ?
C68 H68 0.9500 . ?
C68 C67 1.3900 . ?
C67 H67 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C49 Fe1 C48 39.69(7) . . ?
C49 Fe1 C51 66.81(7) . . ?
C49 Fe1 C52 67.11(7) . . ?
C50 Fe1 C48 66.37(7) . . ?
C50 Fe1 C49 39.82(7) . . ?
C50 Fe1 C51 39.73(7) . . ?
C50 Fe1 C52 66.96(7) . . ?
C51 Fe1 C48 66.19(7) . . ?
C51 Fe1 C52 39.78(7) . . ?
C52 Fe1 C48 39.57(8) . . ?
C53 Fe1 C48 98.84(7) . . ?
C53 Fe1 C48 162.87(8) 7_566 . ?
C53 Fe1 C49 111.87(7) . . ?
C53 Fe1 C49 133.98(7) 7_566 . ?
C53 Fe1 C50 100.02(7) 7_566 . ?
C53 Fe1 C50 149.41(7) . . ?
C53 Fe1 C51 96.73(8) 7_566 . ?
C53 Fe1 C51 158.89(8) . . ?
C53 Fe1 C52 119.31(7) . . ?
C53 Fe1 C52 126.79(8) 7_566 . ?
C53 Fe1 C53 97.97(7) . 7_566 ?
O2 Al1 O1 111.01(5) . . ?
O2 Al1 N1 112.86(6) . . ?
O2 Al1 N2 113.49(6) . . ?
N1 Al1 O1 85.70(5) . . ?
N2 Al1 O1 86.39(5) . . ?
N2 Al1 N1 132.71(6) . . ?
C1 O1 Al1 112.33(9) . . ?
C1 O1 C13 111.15(11) . . ?
C13 O1 Al1 111.51(9) . . ?
C53 O2 Al1 133.82(11) . . ?
C2 N1 Al1 112.81(10) . . ?
C2 N1 C24 116.56(12) . . ?
C24 N1 Al1 130.48(10) . . ?
C12 N2 Al1 111.96(10) . . ?
C12 N2 C36 113.37(12) . . ?
C36 N2 Al1 131.20(10) . . ?
C2 C1 O1 112.91(12) . . ?
C6 C1 O1 119.09(13) . . ?
C6 C1 C2 127.51(14) . . ?
C1 C2 N1 116.17(13) . . ?
C1 C2 C3 114.87(14) . . ?
C3 C2 N1 128.93(14) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.86(14) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C14 118.37(14) . . ?
C5 C4 C3 120.18(14) . . ?
C5 C4 C14 121.35(14) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.71(14) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 115.22(14) . . ?
C1 C6 C7 117.45(13) . . ?
C5 C6 C7 127.30(14) . . ?
C6 C7 C8 106.42(12) . . ?
C6 C7 C18 109.27(14) . . ?
C8 C7 C18 108.43(13) . . ?
C19 C7 C6 111.78(13) . . ?
C19 C7 C8 111.43(14) . . ?
C19 C7 C18 109.41(14) . . ?
C9 C8 C7 127.37(14) . . ?
C13 C8 C7 117.47(14) . . ?
C13 C8 C9 115.16(14) . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.69(14) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C20 122.43(14) . . ?
C11 C10 C9 120.13(14) . . ?
C11 C10 C20 117.44(14) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 120.97(14) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 N2 128.31(14) . . ?
C13 C12 N2 116.66(13) . . ?
C13 C12 C11 115.03(13) . . ?
C8 C13 O1 119.18(13) . . ?
C8 C13 C12 127.74(14) . . ?
C12 C13 O1 112.93(12) . . ?
C4 C14 C15A 111.0(4) . . ?
C4 C14 C16 107.1(2) . . ?
C15 C14 C4 110.5(2) . . ?
C15 C14 C16 110.1(4) . . ?
C15 C14 C17 111.2(3) . . ?
C16A C14 C4 112.6(4) . . ?
C16A C14 C15A 106.6(6) . . ?
C16A C14 C17A 113.0(6) . . ?
C17 C14 C4 112.67(17) . . ?
C17 C14 C16 105.2(3) . . ?
C17A C14 C4 111.3(3) . . ?
C17A C14 C15A 101.6(6) . . ?
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 C15A H15D 109.5 . . ?
C14 C15A H15E 109.5 . . ?
C14 C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 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 C16A H16D 109.5 . . ?
C14 C16A H16E 109.5 . . ?
C14 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 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 . . ?
C14 C17A H17D 109.5 . . ?
C14 C17A H17E 109.5 . . ?
C14 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 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 112.28(14) . . ?
C21 C20 C22 108.31(17) . . ?
C22 C20 C10 109.60(15) . . ?
C23 C20 C10 108.77(15) . . ?
C23 C20 C21 108.96(16) . . ?
C23 C20 C22 108.88(16) . . ?
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 . . ?
C25 C24 N1 119.50(14) . . ?
C25 C24 C29 120.76(14) . . ?
C29 C24 N1 119.72(14) . . ?
C24 C25 C33 121.85(15) . . ?
C26 C25 C24 118.54(16) . . ?
C26 C25 C33 119.60(16) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.01(18) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.84(16) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.1 . . ?
C27 C28 C29 121.90(18) . . ?
C29 C28 H28 119.1 . . ?
C24 C29 C30 123.35(14) . . ?
C28 C29 C24 117.95(16) . . ?
C28 C29 C30 118.69(16) . . ?
C29 C30 H30 108.0 . . ?
C29 C30 C31 112.31(15) . . ?
C29 C30 C32 111.20(17) . . ?
C31 C30 H30 108.0 . . ?
C31 C30 C32 109.09(15) . . ?
C32 C30 H30 108.0 . . ?
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 . . ?
C25 C33 H33 107.6 . . ?
C25 C33 C34 110.76(18) . . ?
C25 C33 C35 113.58(17) . . ?
C34 C33 H33 107.6 . . ?
C35 C33 H33 107.6 . . ?
C35 C33 C34 109.55(18) . . ?
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 . . ?
C37 C36 N2 118.67(14) . . ?
C41 C36 N2 120.43(14) . . ?
C41 C36 C37 120.77(14) . . ?
C36 C37 C42 123.08(14) . . ?
C38 C37 C36 118.41(16) . . ?
C38 C37 C42 118.51(15) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.10(17) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.81(16) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 119.1 . . ?
C39 C40 C41 121.71(17) . . ?
C41 C40 H40 119.1 . . ?
C36 C41 C45 122.16(15) . . ?
C40 C41 C36 118.19(16) . . ?
C40 C41 C45 119.64(15) . . ?
C37 C42 H42 107.9 . . ?
C37 C42 C43 111.35(15) . . ?
C37 C42 C44 111.42(14) . . ?
C43 C42 H42 107.9 . . ?
C44 C42 H42 107.9 . . ?
C44 C42 C43 110.29(15) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45 107.3 . . ?
C41 C45 C47 112.39(16) . . ?
C46 C45 C41 112.04(17) . . ?
C46 C45 H45 107.3 . . ?
C46 C45 C47 110.08(19) . . ?
C47 C45 H45 107.3 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Fe1 C48 H48 126.3 . . ?
C49 C48 Fe1 69.81(10) . . ?
C49 C48 H48 125.5 . . ?
C52 C48 Fe1 69.97(10) . . ?
C52 C48 H48 125.5 . . ?
C52 C48 C49 108.93(15) . . ?
Fe1 C49 H49 124.8 . . ?
C48 C49 Fe1 70.50(9) . . ?
C48 C49 H49 126.4 . . ?
C50 C49 Fe1 69.96(9) . . ?
C50 C49 C48 107.30(16) . . ?
C50 C49 H49 126.4 . . ?
Fe1 C50 H50 125.2 . . ?
C49 C50 Fe1 70.22(9) . . ?
C49 C50 H50 125.9 . . ?
C51 C50 Fe1 70.27(10) . . ?
C51 C50 C49 108.16(15) . . ?
C51 C50 H50 125.9 . . ?
Fe1 C51 H51 125.6 . . ?
C50 C51 Fe1 69.99(10) . . ?
C50 C51 H51 125.8 . . ?
C50 C51 C52 108.40(16) . . ?
C52 C51 Fe1 70.20(10) . . ?
C52 C51 H51 125.8 . . ?
Fe1 C52 H52 124.7 . . ?
C48 C52 Fe1 70.46(10) . . ?
C48 C52 C51 107.20(16) . . ?
C48 C52 H52 126.4 . . ?
C51 C52 Fe1 70.02(10) . . ?
C51 C52 H52 126.4 . . ?
Fe1 C53 Fe1 82.03(7) . 7_566 ?
O2 C53 Fe1 141.27(13) . . ?
O2 C53 Fe1 136.70(13) . 7_566 ?
C55 C54 H54 120.0 . . ?
C55 C54 C59 120.0 . . ?
C59 C54 H54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 120.0 . . ?
C59 C58 H58 120.0 . . ?
C54 C59 H59 120.0 . . ?
C58 C59 C54 120.0 . . ?
C58 C59 H59 120.0 . . ?
C65 C60 H60 120.0 . . ?
C65 C60 C61 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C65 H65 120.0 . . ?
C64 C65 C60 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C64 H64 120.0 . . ?
C65 C64 C63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C63 H63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C62 H62 120.0 . . ?
C63 C62 C61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61 120.0 . . ?
C71 C66 H66 120.0 . . ?
C71 C66 C67 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C71 H71 120.0 . . ?
C66 C71 C70 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C70 H70 120.0 . . ?
C69 C70 C71 120.0 . . ?
C69 C70 H70 120.0 . . ?
C70 C69 H69 120.0 . . ?
C70 C69 C68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C69 C68 H68 120.0 . . ?
C67 C68 C69 120.0 . . ?
C67 C68 H68 120.0 . . ?
C66 C67 H67 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 H67 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C48 C49 C50 60.60(12) . . . . ?
Fe1 C48 C52 C51 -60.70(12) . . . . ?
Fe1 C49 C50 C51 60.30(12) . . . . ?
Fe1 C50 C51 C52 59.93(12) . . . . ?
Fe1 C51 C52 C48 60.98(12) . . . . ?
Al1 O1 C1 C2 2.50(15) . . . . ?
Al1 O1 C1 C6 -170.07(11) . . . . ?
Al1 O1 C13 C8 169.22(12) . . . . ?
Al1 O1 C13 C12 -6.59(15) . . . . ?
Al1 O2 C53 Fe1 8.5(3) . . . . ?
Al1 O2 C53 Fe1 -171.91(10) . . . 7_566 ?
Al1 N1 C2 C1 2.58(17) . . . . ?
Al1 N1 C2 C3 -179.81(14) . . . . ?
Al1 N1 C24 C25 -89.19(18) . . . . ?
Al1 N1 C24 C29 92.10(17) . . . . ?
Al1 N2 C12 C11 -176.49(14) . . . . ?
Al1 N2 C12 C13 3.49(17) . . . . ?
Al1 N2 C36 C37 -81.76(18) . . . . ?
Al1 N2 C36 C41 102.19(16) . . . . ?
O1 Al1 O2 C53 174.38(14) . . . . ?
O1 Al1 N1 C2 -0.87(10) . . . . ?
O1 Al1 N1 C24 -176.14(14) . . . . ?
O1 Al1 N2 C12 -5.75(10) . . . . ?
O1 Al1 N2 C36 151.39(14) . . . . ?
O1 C1 C2 N1 -3.32(19) . . . . ?
O1 C1 C2 C3 178.74(13) . . . . ?
O1 C1 C6 C5 -179.92(13) . . . . ?
O1 C1 C6 C7 2.2(2) . . . . ?
O2 Al1 N1 C2 110.13(11) . . . . ?
O2 Al1 N1 C24 -65.14(15) . . . . ?
O2 Al1 N2 C12 -117.11(11) . . . . ?
O2 Al1 N2 C36 40.03(15) . . . . ?
N1 Al1 O2 C53 80.09(16) . . . . ?
N1 Al1 N2 C12 75.02(13) . . . . ?
N1 Al1 N2 C36 -127.85(13) . . . . ?
N1 C2 C3 C4 -174.31(15) . . . . ?
N1 C24 C25 C26 -179.32(15) . . . . ?
N1 C24 C25 C33 -0.9(2) . . . . ?
N1 C24 C29 C28 178.80(15) . . . . ?
N1 C24 C29 C30 -0.2(2) . . . . ?
N2 Al1 O2 C53 -90.26(16) . . . . ?
N2 Al1 N1 C2 -81.93(12) . . . . ?
N2 Al1 N1 C24 102.80(14) . . . . ?
N2 C12 C13 O1 2.13(19) . . . . ?
N2 C12 C13 C8 -173.23(15) . . . . ?
N2 C36 C37 C38 -176.48(14) . . . . ?
N2 C36 C37 C42 2.5(2) . . . . ?
N2 C36 C41 C40 176.04(14) . . . . ?
N2 C36 C41 C45 -3.9(2) . . . . ?
C1 O1 C13 C8 43.03(18) . . . . ?
C1 O1 C13 C12 -132.77(13) . . . . ?
C1 C2 C3 C4 3.3(2) . . . . ?
C1 C6 C7 C8 38.22(19) . . . . ?
C1 C6 C7 C18 -78.66(17) . . . . ?
C1 C6 C7 C19 160.08(15) . . . . ?
C2 N1 C24 C25 95.68(17) . . . . ?
C2 N1 C24 C29 -83.03(18) . . . . ?
C2 C1 C6 C5 8.7(2) . . . . ?
C2 C1 C6 C7 -169.20(15) . . . . ?
C2 C3 C4 C5 2.5(3) . . . . ?
C2 C3 C4 C14 178.89(15) . . . . ?
C3 C4 C5 C6 -3.3(3) . . . . ?
C3 C4 C14 C15 57.5(4) . . . . ?
C3 C4 C14 C15A 28.4(5) . . . . ?
C3 C4 C14 C16 -62.4(3) . . . . ?
C3 C4 C14 C16A -91.0(6) . . . . ?
C3 C4 C14 C17 -177.5(2) . . . . ?
C3 C4 C14 C17A 140.8(5) . . . . ?
C4 C5 C6 C1 -1.8(2) . . . . ?
C4 C5 C6 C7 175.85(16) . . . . ?
C5 C4 C14 C15 -126.1(4) . . . . ?
C5 C4 C14 C15A -155.2(5) . . . . ?
C5 C4 C14 C16 114.0(3) . . . . ?
C5 C4 C14 C16A 85.4(6) . . . . ?
C5 C4 C14 C17 -1.1(3) . . . . ?
C5 C4 C14 C17A -42.8(6) . . . . ?
C5 C6 C7 C8 -139.42(16) . . . . ?
C5 C6 C7 C18 103.70(18) . . . . ?
C5 C6 C7 C19 -17.6(2) . . . . ?
C6 C1 C2 N1 168.49(15) . . . . ?
C6 C1 C2 C3 -9.5(2) . . . . ?
C6 C7 C8 C9 140.72(16) . . . . ?
C6 C7 C8 C13 -39.48(19) . . . . ?
C7 C8 C9 C10 -179.95(15) . . . . ?
C7 C8 C13 O1 0.3(2) . . . . ?
C7 C8 C13 C12 175.43(15) . . . . ?
C8 C9 C10 C11 1.6(2) . . . . ?
C8 C9 C10 C20 -178.66(16) . . . . ?
C9 C8 C13 O1 -179.85(13) . . . . ?
C9 C8 C13 C12 -4.7(2) . . . . ?
C9 C10 C11 C12 0.5(3) . . . . ?
C9 C10 C20 C21 -2.7(2) . . . . ?
C9 C10 C20 C22 -123.10(18) . . . . ?
C9 C10 C20 C23 117.97(18) . . . . ?
C10 C11 C12 N2 175.71(15) . . . . ?
C10 C11 C12 C13 -4.3(2) . . . . ?
C11 C10 C20 C21 177.03(16) . . . . ?
C11 C10 C20 C22 56.6(2) . . . . ?
C11 C10 C20 C23 -62.3(2) . . . . ?
C11 C12 C13 O1 -177.88(13) . . . . ?
C11 C12 C13 C8 6.7(2) . . . . ?
C12 N2 C36 C37 75.12(18) . . . . ?
C12 N2 C36 C41 -100.93(16) . . . . ?
C13 O1 C1 C2 128.22(13) . . . . ?
C13 O1 C1 C6 -44.34(18) . . . . ?
C13 C8 C9 C10 0.2(2) . . . . ?
C14 C4 C5 C6 -179.60(16) . . . . ?
C18 C7 C8 C9 -101.84(19) . . . . ?
C18 C7 C8 C13 77.96(17) . . . . ?
C19 C7 C8 C9 18.6(2) . . . . ?
C19 C7 C8 C13 -161.57(15) . . . . ?
C20 C10 C11 C12 -179.19(15) . . . . ?
C24 N1 C2 C1 178.56(14) . . . . ?
C24 N1 C2 C3 -3.8(2) . . . . ?
C24 C25 C26 C27 0.6(3) . . . . ?
C24 C25 C33 C34 -88.3(2) . . . . ?
C24 C25 C33 C35 147.91(18) . . . . ?
C24 C29 C30 C31 -131.81(17) . . . . ?
C24 C29 C30 C32 105.63(19) . . . . ?
C25 C24 C29 C28 0.1(2) . . . . ?
C25 C24 C29 C30 -178.84(15) . . . . ?
C25 C26 C27 C28 0.0(3) . . . . ?
C26 C25 C33 C34 90.1(2) . . . . ?
C26 C25 C33 C35 -33.6(3) . . . . ?
C26 C27 C28 C29 -0.6(3) . . . . ?
C27 C28 C29 C24 0.5(3) . . . . ?
C27 C28 C29 C30 179.49(18) . . . . ?
C28 C29 C30 C31 49.3(2) . . . . ?
C28 C29 C30 C32 -73.3(2) . . . . ?
C29 C24 C25 C26 -0.6(2) . . . . ?
C29 C24 C25 C33 177.83(16) . . . . ?
C33 C25 C26 C27 -177.91(18) . . . . ?
C36 N2 C12 C11 22.1(2) . . . . ?
C36 N2 C12 C13 -157.94(14) . . . . ?
C36 C37 C38 C39 0.5(3) . . . . ?
C36 C37 C42 C43 -113.94(18) . . . . ?
C36 C37 C42 C44 122.47(17) . . . . ?
C36 C41 C45 C46 90.3(2) . . . . ?
C36 C41 C45 C47 -145.16(18) . . . . ?
C37 C36 C41 C40 0.1(2) . . . . ?
C37 C36 C41 C45 -179.87(15) . . . . ?
C37 C38 C39 C40 -0.2(3) . . . . ?
C38 C37 C42 C43 65.0(2) . . . . ?
C38 C37 C42 C44 -58.6(2) . . . . ?
C38 C39 C40 C41 -0.1(3) . . . . ?
C39 C40 C41 C36 0.2(3) . . . . ?
C39 C40 C41 C45 -179.83(17) . . . . ?
C40 C41 C45 C46 -89.7(2) . . . . ?
C40 C41 C45 C47 34.9(2) . . . . ?
C41 C36 C37 C38 -0.4(2) . . . . ?
C41 C36 C37 C42 178.53(15) . . . . ?
C42 C37 C38 C39 -178.49(17) . . . . ?
C48 Fe1 C53 Fe1 176.70(7) . . . 7_566 ?
C48 Fe1 C53 O2 -3.6(2) . . . . ?
C48 C49 C50 Fe1 -60.94(12) . . . . ?
C48 C49 C50 C51 -0.64(19) . . . . ?
C49 Fe1 C53 Fe1 -144.26(7) . . . 7_566 ?
C49 Fe1 C53 O2 35.4(2) . . . . ?
C49 C48 C52 Fe1 59.11(12) . . . . ?
C49 C48 C52 C51 -1.6(2) . . . . ?
C49 C50 C51 Fe1 -60.26(12) . . . . ?
C49 C50 C51 C52 -0.3(2) . . . . ?
C50 Fe1 C53 Fe1 -125.59(12) . . . 7_566 ?
C50 Fe1 C53 O2 54.1(3) . . . . ?
C50 C51 C52 Fe1 -59.80(12) . . . . ?
C50 C51 C52 C48 1.2(2) . . . . ?
C51 Fe1 C53 Fe1 133.72(18) . . . 7_566 ?
C51 Fe1 C53 O2 -46.6(3) . . . . ?
C52 Fe1 C53 Fe1 140.54(7) . . . 7_566 ?
C52 Fe1 C53 O2 -39.8(2) . . . . ?
C52 C48 C49 Fe1 -59.21(12) . . . . ?
C52 C48 C49 C50 1.4(2) . . . . ?
C53 Fe1 C53 Fe1 0.0 7_566 . . 7_566 ?
C53 Fe1 C53 O2 179.7(2) 7_566 . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C55 C54 C59 C58 0.0 . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C54 0.0 . . . . ?
C59 C54 C55 C56 0.0 . . . . ?
C60 C65 C64 C63 0.0 . . . . ?
C65 C60 C61 C62 0.0 . . . . ?
C65 C64 C63 C62 0.0 . . . . ?
C64 C63 C62 C61 0.0 . . . . ?
C63 C62 C61 C60 0.0 . . . . ?
C61 C60 C65 C64 0.0 . . . . ?
C66 C71 C70 C69 0.0 . . . . ?
C71 C66 C67 C68 0.0 . . . . ?
C71 C70 C69 C68 0.0 . . . . ?
C70 C69 C68 C67 0.0 . . . . ?
C69 C68 C67 C66 0.0 . . . . ?
C67 C66 C71 C70 0.0 . . . . ?

_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
;
