# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_mw441
_database_code_depnum_ccdc_archive 'CCDC 2481358'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2025-08-19 deposited with the CCDC.	2026-01-18 downloaded from the CCDC.
;
_audit_creation_date             2024-06-05
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17.128 H26.692 Fe P5, 0.287(C10 H15)'
_chemical_formula_sum            'C20 H31 Fe P5'
_chemical_formula_weight         482.15
_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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   8.0632(2)
_cell_length_b                   11.5785(3)
_cell_length_c                   12.8280(3)
_cell_angle_alpha                80.536(2)
_cell_angle_beta                 86.535(2)
_cell_angle_gamma                89.747(2)
_cell_volume                     1179.14(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    122.99(10)
_cell_measurement_theta_max      73.2160
_cell_measurement_theta_min      3.4860
_shelx_estimated_absorpt_T_max   0.634
_shelx_estimated_absorpt_T_min   0.349
_exptl_absorpt_coefficient_mu    8.348
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.59a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             504
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 -5 2 0.0689
-2 -4 6 0.0268
-4 5 -2 0.0529
3 2 -5 0.0548
-4 -5 -4 0.0145
-2 7 1 0.0629
4 4 4 0.0376

_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16617
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.730
_diffrn_reflns_theta_min         3.499
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.995
_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     68.00 122.00   0.50    0.05    --   74.02-160.00-126.00  108
  2  ω     55.00  81.00   0.50    0.05    --   60.52-160.00-126.00   52
  3  ω     67.00  93.00   0.50    0.05    --   78.50-160.00-126.00   52
  4  ω     38.00  63.00   0.50    0.05    --   74.02-160.00-126.00   50
  5  ω     35.00 107.00   0.50    0.05    --   78.50-125.00-120.00  144
  6  ω     35.00 107.00   0.50    0.05    --   78.50-125.00   0.00  144
  7  ω     18.00  86.00   0.50    0.05    --   60.52-119.00  25.00  136
  8  ω     66.00 104.00   0.50    0.05    --   78.50-119.00  25.00   76
  9  ω     41.00  66.00   0.50    0.05    --   74.02-119.00  25.00   50
 10  ω     40.00  74.00   0.50    0.05    --   78.50 -95.00  30.00   68
 11  ω     35.00 108.00   0.50    0.05    --   78.50-125.00  90.00  146
 12  ω     42.00 107.00   0.50    0.05    --   78.50-125.00 120.00  130
 13  ω     41.00  89.00   0.50    0.05    --   78.50 -95.00 120.00   96
 14  ω     26.00  70.00   0.50    0.05    --   60.52 -95.00  90.00   88
 15  ω     43.00  89.00   0.50    0.05    --   78.50 -95.00-120.00   92
 16  ω     46.00 125.00   0.50    0.05    --   78.50  15.00-180.00  158
 17  ω    102.00 127.00   0.50    0.05    --   78.50  30.00-120.00   50
 18  ω     80.00 127.00   0.50    0.05    --   78.50  30.00 -60.00   94
 19  ω     57.00 126.00   0.50    0.05    --   78.50  15.00  60.00  138
 20  ω     14.00  40.00   0.50    0.05    --   60.52 -30.00-150.00   52
 21  ω     59.00  84.00   0.50    0.05    --   74.02 160.00 -95.00   50
 22  ω     57.00 105.00   0.50    0.05    --   78.50 160.00 -95.00   96
 23  ω     12.00  38.00   0.50    0.05    --   60.52 -30.00   0.00   52
 24  ω     14.00  39.00   0.50    0.05    --   60.52 -30.00  90.00   50
 25  ω     11.00  37.00   0.50    0.05    --   60.52 -30.00 150.00   52
 26  ω   -109.00 -64.00   0.50    0.05    --  -61.43 -30.00 -30.00   90
 27  ω   -119.00 -90.00   0.50    0.05    --  -75.11 -15.00  30.00   58
 28  ω   -110.00 -63.00   0.50    0.05    --  -61.43 -30.00  60.00   94
 29  ω    -83.00 -43.00   0.50    0.05    --  -75.11 -15.00  30.00   80
 30  ω   -125.00 -81.00   0.50    0.05    --  -75.71 -30.00-150.00   88
 31  ω   -106.00 -81.00   0.50    0.05    --  -75.71-160.00-126.00   50
 32  ω    -78.00 -51.00   0.50    0.05    --  -61.43-160.00-126.00   54
 33  ω   -123.00 -72.00   0.50    0.05    --  -75.71 160.00 -95.00  102
 34  ω    -70.00 -45.00   0.50    0.05    --  -61.43 160.00 -95.00   50
 35  ω    -42.00 -17.00   0.50    0.05    --  -61.43 125.00-180.00   50
 36  ω    -82.00 -48.00   0.50    0.05    --  -61.43 125.00-180.00   68
 37  ω   -102.00 -32.00   0.50    0.05    --  -75.11 125.00-120.00  140
 38  ω    -76.00 -51.00   0.50    0.05    --  -61.43 119.00 111.00   50
 39  ω   -101.00 -76.00   0.50    0.05    --  -75.71 119.00 111.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_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                4109
_reflns_number_total             4610
_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 1.171.42.59a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.59a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.59a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4610
_refine_ls_number_restraints     262
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0381P)²+0.2780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0771
_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
 C3-H3B
 0.95 with sigma of 0.02
 C9-H9BB = C9-H9BA
 0.99 with sigma of 0.02
 H9BB-H9BA
 1.608 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C4 \\sim C6 \\sim C11 \\sim C12 \\sim C13 \\sim C16 \\sim C17 \\sim C18 \\sim
C19 \\sim C1A \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim
C26 \\sim C27 \\sim C28 \\sim C29: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
4. Others
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21)=Sof(C22)=Sof(C23)=Sof(H23A)=
 Sof(H23B)=Sof(H23C)=Sof(C24)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26)=
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C28)=Sof(C29)=Sof(H29A)=Sof(H29B)=
 Sof(H29C)=1-FVAR(1)
 Sof(C4)=Sof(C6)=Sof(C11)=Sof(C12)=Sof(C13)=Sof(C16)=Sof(H16A)=Sof(H16B)=
 Sof(H16C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=
 Sof(H1AC)=FVAR(1)
 Sof(H3B)=Sof(H9BA)=Sof(H9BB)=1-FVAR(2)
 Sof(H3AA)=Sof(H3AB)=Sof(H9A)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C3(H3AA,H3AB)
5.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9A)
5.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C10(H10A,H10B,H10C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,
 H19B,H19C), C1A(H1AA,H1AB,H1AC), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C),
 C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.51928(3) 0.30041(3) 0.79344(2) 0.02632(9) Uani 1 1 d . . . . .
P1 P 0.30706(6) 0.31800(4) 0.60118(4) 0.02822(12) Uani 1 1 d . . . . .
P2 P 0.27403(6) 0.21618(5) 0.75707(4) 0.03186(13) Uani 1 1 d . . . . .
P3 P 0.55222(6) 0.38248(5) 0.61563(4) 0.03493(13) Uani 1 1 d . . . . .
P4 P 0.67759(7) 0.22115(6) 0.66440(5) 0.04312(16) Uani 1 1 d . . . . .
P5 P 0.49144(8) 0.11025(5) 0.75841(5) 0.04177(15) Uani 1 1 d . . . . .
C1 C 0.1132(2) 0.17296(17) 0.36611(16) 0.0299(4) Uani 1 1 d . . . . .
C2 C 0.2591(2) 0.25416(18) 0.48967(16) 0.0305(4) Uani 1 1 d . . . . .
C3 C 0.0962(3) 0.24753(19) 0.44978(17) 0.0342(5) Uani 1 1 d D . . . .
H3AA H 0.057289 0.326641 0.420036 0.041 Uiso 0.58(3) 1 calc R U P A 1
H3AB H 0.015314 0.212457 0.507282 0.041 Uiso 0.58(3) 1 calc R U P A 1
C4 C 0.6993(6) 0.3935(5) 0.8561(5) 0.0274(11) Uani 0.713(6) 1 d . U P B 1
C5 C 0.1662(3) 0.44119(19) 0.60028(18) 0.0382(5) Uani 1 1 d . . . . .
H5A H 0.189222 0.497895 0.535427 0.057 Uiso 1 1 calc R U . . .
H5B H 0.182276 0.478792 0.662041 0.057 Uiso 1 1 calc R U . . .
H5C H 0.051243 0.413270 0.602882 0.057 Uiso 1 1 calc R U . . .
C6 C 0.6688(12) 0.2808(6) 0.9208(6) 0.0323(12) Uani 0.713(6) 1 d . U P B 1
C7 C -0.0314(3) 0.13992(18) 0.30765(17) 0.0332(5) Uani 1 1 d . . . . .
C8 C 0.2729(3) 0.1408(2) 0.35681(18) 0.0378(5) Uani 1 1 d . . . . .
H8 H 0.317030 0.093824 0.307711 0.045 Uiso 1 1 calc R U . . .
C9 C 0.3695(3) 0.1887(2) 0.43369(19) 0.0423(5) Uani 1 1 d D . . . .
H9A H 0.484612 0.177542 0.443634 0.051 Uiso 0.58(3) 1 calc R U P A 1
C10 C 0.0229(3) 0.0638(2) 0.22606(18) 0.0426(5) Uani 1 1 d . . . . .
H10A H 0.105279 0.106323 0.174713 0.064 Uiso 1 1 calc R U . . .
H10B H -0.073687 0.044573 0.189225 0.064 Uiso 1 1 calc R U . . .
H10C H 0.072182 -0.008502 0.261604 0.064 Uiso 1 1 calc R U . . .
C11 C 0.5474(6) 0.4582(4) 0.8520(3) 0.0281(9) Uani 0.713(6) 1 d . U P B 1
C12 C 0.4945(7) 0.2775(7) 0.9554(6) 0.0360(14) Uani 0.713(6) 1 d . U P B 1
C13 C 0.4216(7) 0.3870(5) 0.9135(4) 0.0353(11) Uani 0.713(6) 1 d . U P B 1
C14 C -0.1593(3) 0.0706(3) 0.3876(2) 0.0571(7) Uani 1 1 d . . . . .
H14A H -0.108341 -0.001410 0.422383 0.086 Uiso 1 1 calc R U . . .
H14B H -0.255191 0.050709 0.350419 0.086 Uiso 1 1 calc R U . . .
H14C H -0.195969 0.118436 0.440938 0.086 Uiso 1 1 calc R U . . .
C15 C -0.1130(4) 0.2502(2) 0.2524(3) 0.0739(10) Uani 1 1 d . . . . .
H15A H -0.152341 0.298018 0.305093 0.111 Uiso 1 1 calc R U . . .
H15B H -0.207319 0.228391 0.214778 0.111 Uiso 1 1 calc R U . . .
H15C H -0.031986 0.295060 0.201702 0.111 Uiso 1 1 calc R U . . .
C16 C 0.8621(5) 0.4390(4) 0.8050(4) 0.0439(10) Uani 0.713(6) 1 d . U P B 1
H16A H 0.935316 0.373132 0.795841 0.066 Uiso 0.713(6) 1 calc R U P B 1
H16B H 0.913496 0.487832 0.849875 0.066 Uiso 0.713(6) 1 calc R U P B 1
H16C H 0.844714 0.485880 0.735736 0.066 Uiso 0.713(6) 1 calc R U P B 1
C17 C 0.7943(7) 0.1887(4) 0.9486(4) 0.0568(14) Uani 0.713(6) 1 d . U P B 1
H17A H 0.738743 0.112398 0.967462 0.085 Uiso 0.713(6) 1 calc R U P B 1
H17B H 0.853562 0.205568 1.008939 0.085 Uiso 0.713(6) 1 calc R U P B 1
H17C H 0.873559 0.187365 0.887832 0.085 Uiso 0.713(6) 1 calc R U P B 1
C18 C 0.5268(6) 0.5815(3) 0.7962(3) 0.0485(10) Uani 0.713(6) 1 d . U P B 1
H18A H 0.621881 0.603122 0.745610 0.073 Uiso 0.713(6) 1 calc R U P B 1
H18B H 0.520688 0.634838 0.848260 0.073 Uiso 0.713(6) 1 calc R U P B 1
H18C H 0.424278 0.587074 0.758389 0.073 Uiso 0.713(6) 1 calc R U P B 1
C19 C 0.2475(5) 0.4267(5) 0.9337(4) 0.0658(15) Uani 0.713(6) 1 d . U P B 1
H19A H 0.242135 0.467238 0.995077 0.099 Uiso 0.713(6) 1 calc R U P B 1
H19B H 0.172812 0.358595 0.947782 0.099 Uiso 0.713(6) 1 calc R U P B 1
H19C H 0.213355 0.480173 0.871359 0.099 Uiso 0.713(6) 1 calc R U P B 1
C1A C 0.4071(8) 0.1809(5) 1.0266(4) 0.0692(15) Uani 0.713(6) 1 d . U P B 1
H1AA H 0.394474 0.200110 1.098296 0.104 Uiso 0.713(6) 1 calc R U P B 1
H1AB H 0.471464 0.108749 1.027876 0.104 Uiso 0.713(6) 1 calc R U P B 1
H1AC H 0.297117 0.169624 1.001096 0.104 Uiso 0.713(6) 1 calc R U P B 1
C20 C 0.5003(15) 0.1446(8) 1.0391(8) 0.045(2) Uani 0.287(6) 1 d . U P B 2
H20A H 0.582576 0.084841 1.027153 0.067 Uiso 0.287(6) 1 calc R U P B 2
H20B H 0.389447 0.117256 1.026761 0.067 Uiso 0.287(6) 1 calc R U P B 2
H20C H 0.502360 0.158851 1.112229 0.067 Uiso 0.287(6) 1 calc R U P B 2
C21 C 0.5416(19) 0.2578(16) 0.9632(15) 0.028(2) Uani 0.287(6) 1 d . U P B 2
C22 C 0.686(3) 0.3053(17) 0.9071(17) 0.031(2) Uani 0.287(6) 1 d . U P B 2
C23 C 0.8488(14) 0.2335(12) 0.9201(10) 0.051(3) Uani 0.287(6) 1 d . U P B 2
H23A H 0.897434 0.244631 0.985918 0.077 Uiso 0.287(6) 1 calc R U P B 2
H23B H 0.927702 0.260304 0.859923 0.077 Uiso 0.287(6) 1 calc R U P B 2
H23C H 0.823806 0.150314 0.922577 0.077 Uiso 0.287(6) 1 calc R U P B 2
C24 C 0.658(2) 0.4171(13) 0.8544(13) 0.030(2) Uani 0.287(6) 1 d . U P B 2
C25 C 0.7962(17) 0.4915(12) 0.7931(9) 0.062(3) Uani 0.287(6) 1 d . U P B 2
H25A H 0.750987 0.543606 0.733595 0.093 Uiso 0.287(6) 1 calc R U P B 2
H25B H 0.880290 0.440651 0.766248 0.093 Uiso 0.287(6) 1 calc R U P B 2
H25C H 0.846991 0.538337 0.839863 0.093 Uiso 0.287(6) 1 calc R U P B 2
C26 C 0.4876(17) 0.4402(12) 0.8731(10) 0.032(2) Uani 0.287(6) 1 d . U P B 2
C27 C 0.4128(17) 0.5587(8) 0.8310(8) 0.057(3) Uani 0.287(6) 1 d . U P B 2
H27A H 0.413996 0.609183 0.885256 0.086 Uiso 0.287(6) 1 calc R U P B 2
H27B H 0.298033 0.547635 0.813286 0.086 Uiso 0.287(6) 1 calc R U P B 2
H27C H 0.478272 0.595453 0.767454 0.086 Uiso 0.287(6) 1 calc R U P B 2
C28 C 0.4178(19) 0.3436(13) 0.9407(10) 0.030(2) Uani 0.287(6) 1 d . U P B 2
C29 C 0.2363(10) 0.3438(12) 0.9831(8) 0.050(3) Uani 0.287(6) 1 d . U P B 2
H29A H 0.230417 0.368335 1.052784 0.075 Uiso 0.287(6) 1 calc R U P B 2
H29B H 0.189458 0.264849 0.989445 0.075 Uiso 0.287(6) 1 calc R U P B 2
H29C H 0.172892 0.398410 0.934175 0.075 Uiso 0.287(6) 1 calc R U P B 2
H3B H -0.004(4) 0.280(4) 0.475(4) 0.030(15) Uiso 0.42(3) 1 d D . P A 2
H9BA H 0.477(3) 0.228(3) 0.404(3) 0.014(12) Uiso 0.42(3) 1 d D . P A 2
H9BB H 0.409(7) 0.120(4) 0.485(4) 0.08(3) Uiso 0.42(3) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P2 2.3146(6) . ?
Fe1 P3 2.3221(6) . ?
Fe1 P4 2.3335(6) . ?
Fe1 P5 2.3327(6) . ?
Fe1 C4 2.087(6) . ?
Fe1 C6 2.070(9) . ?
Fe1 C11 2.105(4) . ?
Fe1 C12 2.049(7) . ?
Fe1 C13 2.086(5) . ?
P1 P2 2.1501(8) . ?
P1 P3 2.1454(7) . ?
P1 C2 1.777(2) . ?
P1 C5 1.818(2) . ?
P2 P5 2.1343(8) . ?
P3 P4 2.1396(9) . ?
P4 P5 2.1552(10) . ?
C1 C3 1.484(3) . ?
C1 C7 1.507(3) . ?
C1 C8 1.342(3) . ?
C2 C3 1.445(3) . ?
C2 C9 1.406(3) . ?
C3 H3AA 0.9900 . ?
C3 H3AB 0.9900 . ?
C3 H3B 0.952(19) . ?
C4 C6 1.440(7) . ?
C4 C11 1.432(5) . ?
C4 C16 1.490(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C12 1.447(10) . ?
C6 C17 1.482(10) . ?
C7 C10 1.519(3) . ?
C7 C14 1.539(3) . ?
C7 C15 1.522(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.471(3) . ?
C9 H9A 0.9500 . ?
C9 H9BA 1.006(19) . ?
C9 H9BB 1.01(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.424(6) . ?
C11 C18 1.502(6) . ?
C12 C13 1.432(7) . ?
C12 C1A 1.475(8) . ?
C13 C19 1.497(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
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 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C21 1.52(2) . ?
C21 C22 1.40(2) . ?
C21 C28 1.414(16) . ?
C22 C23 1.55(3) . ?
C22 C24 1.38(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.513(18) . ?
C24 C26 1.409(16) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.525(15) . ?
C26 C28 1.396(14) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.530(17) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
P2 Fe1 P3 88.29(2) . . ?
P2 Fe1 P4 93.79(2) . . ?
P2 Fe1 P5 54.68(2) . . ?
P3 Fe1 P4 54.72(2) . . ?
P3 Fe1 P5 93.72(2) . . ?
P5 Fe1 P4 55.02(3) . . ?
C4 Fe1 P2 164.78(15) . . ?
C4 Fe1 P3 100.50(18) . . ?
C4 Fe1 P4 101.43(15) . . ?
C4 Fe1 P5 135.91(13) . . ?
C4 Fe1 C11 39.96(15) . . ?
C6 Fe1 P2 135.22(16) . . ?
C6 Fe1 P3 135.28(19) . . ?
C6 Fe1 P4 103.7(3) . . ?
C6 Fe1 P5 103.7(2) . . ?
C6 Fe1 C4 40.5(2) . . ?
C6 Fe1 C11 68.0(2) . . ?
C6 Fe1 C13 68.4(3) . . ?
C11 Fe1 P2 127.33(13) . . ?
C11 Fe1 P3 95.89(13) . . ?
C11 Fe1 P4 130.61(14) . . ?
C11 Fe1 P5 170.22(12) . . ?
C12 Fe1 P2 100.54(17) . . ?
C12 Fe1 P3 163.5(2) . . ?
C12 Fe1 P4 137.28(19) . . ?
C12 Fe1 P5 102.8(2) . . ?
C12 Fe1 C4 68.1(3) . . ?
C12 Fe1 C6 41.1(3) . . ?
C12 Fe1 C11 67.6(2) . . ?
C12 Fe1 C13 40.5(2) . . ?
C13 Fe1 P2 97.50(15) . . ?
C13 Fe1 P3 124.93(18) . . ?
C13 Fe1 P4 168.70(15) . . ?
C13 Fe1 P5 133.46(17) . . ?
C13 Fe1 C4 67.3(2) . . ?
C13 Fe1 C11 39.72(15) . . ?
P3 P1 P2 97.49(3) . . ?
C2 P1 P2 119.34(7) . . ?
C2 P1 P3 120.97(7) . . ?
C2 P1 C5 104.94(10) . . ?
C5 P1 P2 105.79(8) . . ?
C5 P1 P3 107.08(8) . . ?
P1 P2 Fe1 86.62(2) . . ?
P5 P2 Fe1 63.09(2) . . ?
P5 P2 P1 100.18(3) . . ?
P1 P3 Fe1 86.54(2) . . ?
P4 P3 Fe1 62.91(2) . . ?
P4 P3 P1 100.20(3) . . ?
P3 P4 Fe1 62.37(2) . . ?
P3 P4 P5 104.53(3) . . ?
P5 P4 Fe1 62.47(2) . . ?
P2 P5 Fe1 62.23(2) . . ?
P2 P5 P4 104.58(3) . . ?
P4 P5 Fe1 62.51(2) . . ?
C3 C1 C7 123.14(18) . . ?
C8 C1 C3 108.13(18) . . ?
C8 C1 C7 128.70(19) . . ?
C3 C2 P1 125.91(15) . . ?
C9 C2 P1 125.39(16) . . ?
C9 C2 C3 108.26(18) . . ?
C1 C3 H3AA 110.4 . . ?
C1 C3 H3AB 110.4 . . ?
C1 C3 H3B 126(3) . . ?
C2 C3 C1 106.45(17) . . ?
C2 C3 H3AA 110.4 . . ?
C2 C3 H3AB 110.4 . . ?
C2 C3 H3B 127(3) . . ?
H3AA C3 H3AB 108.6 . . ?
C6 C4 Fe1 69.1(5) . . ?
C6 C4 C16 126.4(5) . . ?
C11 C4 Fe1 70.7(3) . . ?
C11 C4 C6 108.7(6) . . ?
C11 C4 C16 124.8(5) . . ?
C16 C4 Fe1 128.0(4) . . ?
P1 C5 H5A 109.5 . . ?
P1 C5 H5B 109.5 . . ?
P1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 Fe1 70.4(4) . . ?
C4 C6 C12 106.6(7) . . ?
C4 C6 C17 126.1(7) . . ?
C12 C6 Fe1 68.6(5) . . ?
C12 C6 C17 127.3(5) . . ?
C17 C6 Fe1 127.4(5) . . ?
C1 C7 C10 111.63(17) . . ?
C1 C7 C14 109.01(18) . . ?
C1 C7 C15 109.68(18) . . ?
C10 C7 C14 108.29(19) . . ?
C10 C7 C15 109.2(2) . . ?
C15 C7 C14 109.0(2) . . ?
C1 C8 H8 124.9 . . ?
C1 C8 C9 110.13(19) . . ?
C9 C8 H8 124.9 . . ?
C2 C9 C8 107.02(19) . . ?
C2 C9 H9A 126.5 . . ?
C2 C9 H9BA 116(2) . . ?
C2 C9 H9BB 108(4) . . ?
C8 C9 H9A 126.5 . . ?
C8 C9 H9BA 115(2) . . ?
C8 C9 H9BB 107(4) . . ?
H9BA C9 H9BB 102(3) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 Fe1 69.4(3) . . ?
C4 C11 C18 125.7(5) . . ?
C13 C11 Fe1 69.4(2) . . ?
C13 C11 C4 108.1(5) . . ?
C13 C11 C18 126.1(5) . . ?
C18 C11 Fe1 128.7(3) . . ?
C6 C12 Fe1 70.2(5) . . ?
C6 C12 C1A 126.3(6) . . ?
C13 C12 Fe1 71.1(3) . . ?
C13 C12 C6 108.5(6) . . ?
C13 C12 C1A 125.2(5) . . ?
C1A C12 Fe1 127.0(5) . . ?
C11 C13 Fe1 70.9(3) . . ?
C11 C13 C12 108.1(5) . . ?
C11 C13 C19 124.1(5) . . ?
C12 C13 Fe1 68.3(3) . . ?
C12 C13 C19 127.7(5) . . ?
C19 C13 Fe1 129.2(3) . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4 C16 H16A 109.5 . . ?
C4 C16 H16B 109.5 . . ?
C4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C6 C17 H17A 109.5 . . ?
C6 C17 H17B 109.5 . . ?
C6 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C18 H18A 109.5 . . ?
C11 C18 H18B 109.5 . . ?
C11 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C1A H1AA 109.5 . . ?
C12 C1A H1AB 109.5 . . ?
C12 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
C22 C21 C20 134.5(14) . . ?
C22 C21 C28 105.5(18) . . ?
C28 C21 C20 120.0(15) . . ?
C21 C22 C23 118.0(16) . . ?
C24 C22 C21 111(2) . . ?
C24 C22 C23 131.1(16) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 C25 121.6(16) . . ?
C22 C24 C26 106.9(16) . . ?
C26 C24 C25 131.5(14) . . ?
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 C27 121.5(13) . . ?
C28 C26 C24 107.8(12) . . ?
C28 C26 C27 130.5(12) . . ?
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 . . ?
C21 C28 C29 129.7(14) . . ?
C26 C28 C21 109.1(15) . . ?
C26 C28 C29 121.2(13) . . ?
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 . . ?

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 C4 C6 C12 -59.3(5) . . . . ?
Fe1 C4 C6 C17 122.6(8) . . . . ?
Fe1 C4 C11 C13 58.8(3) . . . . ?
Fe1 C4 C11 C18 -123.5(4) . . . . ?
Fe1 C6 C12 C13 -61.2(4) . . . . ?
Fe1 C6 C12 C1A 121.9(7) . . . . ?
Fe1 C11 C13 C12 58.3(4) . . . . ?
Fe1 C11 C13 C19 -125.0(4) . . . . ?
Fe1 C12 C13 C11 -59.9(3) . . . . ?
Fe1 C12 C13 C19 123.6(5) . . . . ?
P1 C2 C3 C1 -172.27(15) . . . . ?
P1 C2 C9 C8 173.01(17) . . . . ?
P2 P1 C2 C3 83.7(2) . . . . ?
P2 P1 C2 C9 -87.8(2) . . . . ?
P3 P1 C2 C3 -155.51(16) . . . . ?
P3 P1 C2 C9 33.0(2) . . . . ?
C1 C8 C9 C2 -1.0(3) . . . . ?
C3 C1 C7 C10 179.6(2) . . . . ?
C3 C1 C7 C14 -60.8(3) . . . . ?
C3 C1 C7 C15 58.5(3) . . . . ?
C3 C1 C8 C9 1.2(3) . . . . ?
C3 C2 C9 C8 0.3(3) . . . . ?
C4 C6 C12 Fe1 60.4(5) . . . . ?
C4 C6 C12 C13 -0.7(8) . . . . ?
C4 C6 C12 C1A -177.6(6) . . . . ?
C4 C11 C13 Fe1 -58.7(4) . . . . ?
C4 C11 C13 C12 -0.4(6) . . . . ?
C4 C11 C13 C19 176.3(4) . . . . ?
C5 P1 C2 C3 -34.5(2) . . . . ?
C5 P1 C2 C9 154.0(2) . . . . ?
C6 C4 C11 Fe1 -58.9(5) . . . . ?
C6 C4 C11 C13 -0.1(7) . . . . ?
C6 C4 C11 C18 177.6(5) . . . . ?
C6 C12 C13 Fe1 60.6(5) . . . . ?
C6 C12 C13 C11 0.7(7) . . . . ?
C6 C12 C13 C19 -175.8(6) . . . . ?
C7 C1 C3 C2 177.25(19) . . . . ?
C7 C1 C8 C9 -176.9(2) . . . . ?
C8 C1 C3 C2 -1.0(2) . . . . ?
C8 C1 C7 C10 -2.5(3) . . . . ?
C8 C1 C7 C14 117.1(3) . . . . ?
C8 C1 C7 C15 -123.7(3) . . . . ?
C9 C2 C3 C1 0.4(3) . . . . ?
C11 C4 C6 Fe1 59.8(4) . . . . ?
C11 C4 C6 C12 0.5(8) . . . . ?
C11 C4 C6 C17 -177.6(6) . . . . ?
C16 C4 C6 Fe1 -122.5(6) . . . . ?
C16 C4 C6 C12 178.1(6) . . . . ?
C16 C4 C6 C17 0.0(11) . . . . ?
C16 C4 C11 Fe1 123.5(6) . . . . ?
C16 C4 C11 C13 -177.7(5) . . . . ?
C16 C4 C11 C18 -0.1(8) . . . . ?
C17 C6 C12 Fe1 -121.5(8) . . . . ?
C17 C6 C12 C13 177.3(6) . . . . ?
C17 C6 C12 C1A 0.5(13) . . . . ?
C18 C11 C13 Fe1 123.6(4) . . . . ?
C18 C11 C13 C12 -178.1(4) . . . . ?
C18 C11 C13 C19 -1.4(7) . . . . ?
C1A C12 C13 Fe1 -122.4(6) . . . . ?
C1A C12 C13 C11 177.6(6) . . . . ?
C1A C12 C13 C19 1.1(9) . . . . ?
C20 C21 C22 C23 0(3) . . . . ?
C20 C21 C22 C24 -175.5(17) . . . . ?
C20 C21 C28 C26 177.6(12) . . . . ?
C20 C21 C28 C29 1(2) . . . . ?
C21 C22 C24 C25 176.1(15) . . . . ?
C21 C22 C24 C26 -3(2) . . . . ?
C22 C21 C28 C26 -0.3(19) . . . . ?
C22 C21 C28 C29 -177.1(14) . . . . ?
C22 C24 C26 C27 177.1(13) . . . . ?
C22 C24 C26 C28 2.6(17) . . . . ?
C23 C22 C24 C25 2(3) . . . . ?
C23 C22 C24 C26 -177.0(18) . . . . ?
C24 C26 C28 C21 -1.4(15) . . . . ?
C24 C26 C28 C29 175.7(11) . . . . ?
C25 C24 C26 C27 -2(2) . . . . ?
C25 C24 C26 C28 -176.2(14) . . . . ?
C27 C26 C28 C21 -175.3(12) . . . . ?
C27 C26 C28 C29 1.8(18) . . . . ?
C28 C21 C22 C23 177.0(14) . . . . ?
C28 C21 C22 C24 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_mw654_1
_database_code_depnum_ccdc_archive 'CCDC 2481363'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2025-08-19 deposited with the CCDC.	2026-01-18 downloaded from the CCDC.
;
_audit_creation_date             2025-02-12
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2025.01.22 svn.rc7346086 for OlexSys, GUI svn.r7128)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H59 Fe2 P5'
_chemical_formula_sum            'C37 H59 Fe2 P5'
_chemical_formula_weight         770.39
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H Fe P '
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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.4774(2)
_cell_length_b                   15.2109(2)
_cell_length_c                   13.9922(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.671(2)
_cell_angle_gamma                90
_cell_volume                     2003.46(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16225
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      74.1140
_cell_measurement_theta_min      2.8940
_shelx_estimated_absorpt_T_max   0.744
_shelx_estimated_absorpt_T_min   0.385
_exptl_absorpt_coefficient_mu    7.863
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.59a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             816
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -10 -1 0.0563
2 -1 8 0.0295
-2 2 -8 0.0294
0 -2 9 0.0112
0 1 -9 0.0240
1 -10 -2 0.0610
-6 -1 1 0.0396
0 10 2 0.0742
6 2 -1 0.0527

_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.2157 -9.8181 -0.9002 0.0216 0.1067 0.9941
2.1201 -0.8036 8.0700 0.2310 0.9674 -0.1041
-2.1300 1.7304 -7.9446 -0.2319 -0.9727 0.0093
0.2423 -1.8506 8.8140 -0.0800 0.9967 -0.0092
-0.2424 0.7054 -8.9525 0.0790 -0.9889 0.1260
0.9384 -9.5429 -2.0193 0.1517 0.0081 0.9884
-6.0925 -1.3595 1.1656 -0.9879 -0.0799 0.1326
-0.0660 9.6657 1.8388 -0.0103 0.0033 -0.9999
6.0494 1.7895 -1.0744 0.9810 0.0795 -0.1771

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21704
_diffrn_reflns_point_group_measured_fraction_full 0.827
_diffrn_reflns_point_group_measured_fraction_max 0.794
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.242
_diffrn_reflns_theta_min         3.180
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     26.00  60.00   0.50    0.83    --   62.96 -95.00-150.00   68
  2  ω     29.00  70.00   0.50    0.83    --   62.96 -95.00 -90.00   82
  3  ω     21.00  67.00   0.50    0.83    --   62.96-125.00  60.00   92
  4  ω     57.00 103.00   0.50    0.83    --   75.94-125.00 150.00   92
  5  ω     46.00  89.00   0.50    0.83    --   79.75   8.00 147.95   86
  6  ω     64.00 108.00   0.50    0.83    --   79.75  22.00 134.76   88
  7  ω     70.00  95.00   0.50    0.83    --   79.75  19.00  -3.83   50
  8  ω     48.00 107.00   0.50    0.83    --   79.75  16.00-141.69  118
  9  ω     58.00  83.00   0.50    0.83    --   75.50  15.00   1.00   50
 10  ω     44.00 108.00   0.50    0.83    --   62.96  15.00   1.00  128
 11  ω     69.00 102.00   0.50    0.83    --   79.75  13.00 167.80   66
 12  ω     78.00 108.00   0.50    0.83    --   79.75  -3.00  97.01   60
 13  ω     43.00  75.00   0.50    0.83    --   79.75  -3.00  97.01   64
 14  ω   -107.00 -79.00   0.50    0.83    --  -78.25 -82.00  73.92   56
 15  ω   -114.00 -88.00   0.50    0.83    --  -76.64 -15.00-168.00   52
 16  ω     42.00 109.00   0.50    0.83    --   79.75  -3.00-155.95  134
 17  ω   -106.00 -32.00   0.50    0.83    --  -63.83 -15.00-168.00  148
 18  ω   -118.00 -70.00   0.50    0.83    --  -73.70 -15.00-168.00   96
 19  ω    -80.00 -44.00   0.50    0.83    --  -78.25  88.00 -25.46   72
 20  ω   -104.00 -71.00   0.50    0.83    --  -78.25 124.00 -91.86   66
 21  ω    -88.00 -39.00   0.50    0.83    --  -78.25 123.00 -23.27   98
 22  ω    -86.00 -42.00   0.50    0.83    --  -78.25 119.00  -4.24   88
 23  ω   -113.00 -65.00   0.50    0.83    --  -78.25 137.00   7.80   96
 24  ω    -78.00 -52.00   0.50    0.83    --  -78.25 112.00   2.89   52
 25  ω    -93.00 -44.00   0.50    0.83    --  -78.25 116.00  45.67   98
 26  ω    -89.00 -53.00   0.50    0.83    --  -78.25 112.00  18.79   72
 27  ω    -84.00 -46.00   0.50    0.83    --  -78.25 113.00  97.38   76
 28  ω   -104.00 -61.00   0.50    0.83    --  -78.25 123.00 113.25   86
 29  ω    -88.00 -22.00   0.50    0.83    --  -63.83 125.00  90.00  132
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.553
_reflns_Friedel_fraction_full    0.641
_reflns_Friedel_fraction_max     0.589
_reflns_number_gt                6356
_reflns_number_total             6560
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.59a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.59a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.59a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.263(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     824
_refine_ls_number_reflns         6560
_refine_ls_number_restraints     976
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0392
_refine_ls_restrained_S_all      1.081
_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)+(0.0866P)²+0.0300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1091
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.737(5)
 0.263(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C53-C54 = C53-C57 = C54-C55 = C55-C56 = C56-C57
 1.42 with sigma of 0.02
 C58-C59 = C58-C62 = C59-C60 = C60-C61 = C61-C62
 1.42 with sigma of 0.02
 C66-C68 = C74-C68 = C65-C68
 1.53 with sigma of 0.02
 C73-C69 = C69-C70 = C67-C69
 1.53 with sigma of 0.02
 C71-C63 = C72-C63 = C64-C63
 1.53 with sigma of 0.02
 C63-C61
 1.5 with sigma of 0.02
 C51-C49 = C50-C49 = C52-C49
 1.53 with sigma of 0.02
 C49-C54
 1.5 with sigma of 0.02
 C53-C55 = C53-C56 = C54-C56 = C55-C57
 2.29 with sigma of 0.04
 C58-C60 = C58-C61 = C59-C61 = C60-C62
 2.29 with sigma of 0.04
 C65-C66
 2.55 with sigma of 0.04
 C66-C74
 2.55 with sigma of 0.04
 C74-C65
 2.55 with sigma of 0.04
 C73-C70
 2.55 with sigma of 0.04
 C70-C67
 2.55 with sigma of 0.04
 C67-C73
 2.55 with sigma of 0.04
 C71-C64
 2.55 with sigma of 0.04
 C64-C72
 2.55 with sigma of 0.04
 C72-C71
 2.55 with sigma of 0.04
 C51-C52
 2.55 with sigma of 0.04
 C52-C16
 2.55 with sigma of 0.04
 C16-C51
 2.55 with sigma of 0.04
 C54-C55 \\sim C53-C54 \\sim C55-C56 \\sim C53-C57 \\sim C56-C57
 with sigma of 0.02
 C55-C57 \\sim C54-C56 \\sim C53-C56 \\sim C53-C55 \\sim C54-C57
 with sigma of 0.04
 C59-C60 \\sim C58-C59 \\sim C60-C61 \\sim C58-C62 \\sim C61-C62
 with sigma of 0.02
 C60-C62 \\sim C59-C61 \\sim C58-C61 \\sim C58-C60 \\sim C59-C62
 with sigma of 0.04
4. Restrained planarity
 C39, C40, C41, C42, C43, C44, C45, C46, C47, C48
 with sigma of 0.1
 C53, C54, C55, C56, C57
 with sigma of 0.1
 C58, C59, C60, C61, C62
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
P1 \\sim P2 \\sim P3 \\sim P4 \\sim P5 \\sim C13 \\sim P6 \\sim P7 \\sim P8
\\sim P9 \\sim P10 \\sim C38: within 2.4A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2.4A
C1 \\sim C10 \\sim C22 \\sim C23 \\sim C28 \\sim C30 \\sim C33 \\sim C34 \\sim
C36 \\sim C37 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim
C45 \\sim C46 \\sim C47 \\sim C48: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
Fe2 \\sim Fe3: within 2.4A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2.4A
Fe1 \\sim Fe4: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C2 \\sim C15 \\sim C18 \\sim C20 \\sim C67 \\sim C69 \\sim C70 \\sim C73:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C9 \\sim C14 \\sim C25 \\sim C29 \\sim C66 \\sim C68 \\sim C74 \\sim C65:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C21 \\sim C31 \\sim C32 \\sim C35 \\sim C63 \\sim C64 \\sim C71 \\sim C72:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C6 \\sim C16 \\sim C24 \\sim C26 \\sim C49 \\sim C50 \\sim C51 \\sim C52:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C58 \\sim C62 \\sim C61 \\sim C60 \\sim C59: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 1.7A
C56 \\sim C55 \\sim C54 \\sim C53 \\sim C57: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 1.7A
Uanis(C47) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(P9) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C38) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Fe4) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C71) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C65) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C48) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C53) \\sim Ueq, Uanis(C54) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C58) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C61) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C73) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C51) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C64) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C74) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
6. Rigid body (RIGU) restrains
 C53, C54, C55, C56, C57
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C58, C59, C60, C61, C62
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Fixed Sof: Fe1(0.9) Fe2(0.9) P1(0.9) P2(0.9) P3(0.9) P4(0.9) P5(0.9) C1(0.9)
 C2(0.9) C3(0.9) C4(0.9) H4(0.9) C5(0.9) C6(0.9) C7(0.9) C8(0.9) H8(0.9)
 C9(0.9) C10(0.9) C11(0.9) H11(0.9) C12(0.9) H12(0.9) C13(0.9) H13A(0.9)
 H13B(0.9) H13C(0.9) C14(0.9) H14A(0.9) H14B(0.9) H14C(0.9) C15(0.9) H15A(0.9)
 H15B(0.9) H15C(0.9) C16(0.9) H16A(0.9) H16B(0.9) H16C(0.9) C17(0.9) C18(0.9)
 H18A(0.9) H18B(0.9) H18C(0.9) C19(0.9) H19(0.9) C20(0.9) H20A(0.9) H20B(0.9)
 H20C(0.9) C21(0.9) C22(0.9) C23(0.9) C24(0.9) H24A(0.9) H24B(0.9) H24C(0.9)
 C25(0.9) H25A(0.9) H25B(0.9) H25C(0.9) C26(0.9) H26A(0.9) H26B(0.9) H26C(0.9)
 C27(0.9) C28(0.9) C29(0.9) H29A(0.9) H29B(0.9) H29C(0.9) C30(0.9) H30A(0.9)
 H30B(0.9) H30C(0.9) C31(0.9) H31A(0.9) H31B(0.9) H31C(0.9) C32(0.9) H32A(0.9)
 H32B(0.9) H32C(0.9) C33(0.9) H33A(0.9) H33B(0.9) H33C(0.9) C34(0.9) H34A(0.9)
 H34B(0.9) H34C(0.9) C35(0.9) H35A(0.9) H35B(0.9) H35C(0.9) C36(0.9) H36A(0.9)
 H36B(0.9) H36C(0.9) C37(0.9) H37A(0.9) H37B(0.9) H37C(0.9) Fe3(0.1) P6(0.1)
 P7(0.1) P8(0.1) P9(0.1) P10(0.1) C38(0.1) H38A(0.1) H38B(0.1) H38C(0.1)
 C39(0.1) C40(0.1) C41(0.1) C42(0.1) C43(0.1) C44(0.1) H44A(0.1) H44B(0.1)
 H44C(0.1) C45(0.1) H45A(0.1) H45B(0.1) H45C(0.1) C46(0.1) H46A(0.1) H46B(0.1)
 H46C(0.1) C47(0.1) H47A(0.1) H47B(0.1) H47C(0.1) C48(0.1) H48A(0.1) H48B(0.1)
 H48C(0.1) Fe4(0.1) C49(0.1) C50(0.1) H50A(0.1) H50B(0.1) H50C(0.1) C51(0.1)
 H51A(0.1) H51B(0.1) H51C(0.1) C52(0.1) H52A(0.1) H52B(0.1) H52C(0.1) C53(0.1)
 H53(0.1) C54(0.1) C55(0.1) C56(0.1) H56(0.1) C57(0.1) C58(0.1) C59(0.1)
 H59(0.1) C60(0.1) H60(0.1) C61(0.1) C62(0.1) H62(0.1) C63(0.1) C64(0.1)
 H64A(0.1) H64B(0.1) H64C(0.1) C65(0.1) H65A(0.1) H65B(0.1) H65C(0.1) C66(0.1)
 H66A(0.1) H66B(0.1) H66C(0.1) C67(0.1) H67A(0.1) H67B(0.1) H67C(0.1) C68(0.1)
 C69(0.1) C70(0.1) H70A(0.1) H70B(0.1) H70C(0.1) C71(0.1) H71A(0.1) H71B(0.1)
 H71C(0.1) C72(0.1) H72A(0.1) H72B(0.1) H72C(0.1) C73(0.1) H73A(0.1) H73B(0.1)
 H73C(0.1) C74(0.1) H74A(0.1) H74B(0.1) H74C(0.1)
8.a Ternary CH refined with riding coordinates:
 C53(H53)
8.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C11(H11), C12(H12), C19(H19), C56(H56), C59(H59), C60(H60),
 C62(H62)
8.c Idealised Me refined with riding coordinates:
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,
 H47C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C)
8.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C),
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C48(H48A,H48B,H48C), C51(H51A,H51B,H51C), C64(H64A,H64B,H64C),
 C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C70(H70A,H70B,
 H70C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C74(H74A,
 H74B,H74C)
;
_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 0.55953(9) 0.48449(7) 0.75224(5) 0.01630(19) Uani 0.9 1 d . U P A 1
Fe2 Fe 0.22055(12) 0.52461(7) 0.32177(8) 0.0179(3) Uani 0.9 1 d . U P A 1
P1 P 0.43319(12) 0.46780(9) 0.49907(7) 0.0170(2) Uani 0.9 1 d . U P A 1
P2 P 0.20434(12) 0.46514(9) 0.47226(8) 0.0200(3) Uani 0.9 1 d . U P A 1
P3 P 0.34373(15) 0.64803(9) 0.38424(9) 0.0278(3) Uani 0.9 1 d . U P A 1
P4 P 0.46311(13) 0.53128(13) 0.36452(8) 0.0236(3) Uani 0.9 1 d . U P A 1
P5 P 0.16855(14) 0.60385(10) 0.45602(9) 0.0252(3) Uani 0.9 1 d . U P A 1
C1 C 0.0933(7) 0.5780(5) 0.2076(4) 0.0274(16) Uani 0.9 1 d . U P A 1
C2 C 0.3829(6) 0.6691(4) 0.8051(4) 0.0227(11) Uani 0.9 1 d . U P A 1
C3 C 0.4748(5) 0.3706(3) 0.8047(3) 0.0226(10) Uani 0.9 1 d . . P A 1
C4 C 0.5897(6) 0.3506(4) 0.7514(3) 0.0245(10) Uani 0.9 1 d . . P A 1
H4 H 0.584064 0.314771 0.695521 0.029 Uiso 0.9 1 calc R U P A 1
C5 C 0.4620(5) 0.6085(3) 0.7425(3) 0.0178(9) Uani 0.9 1 d . . P A 1
C6 C 0.7729(5) 0.5639(4) 0.5997(3) 0.0228(10) Uani 0.9 1 d . U P A 1
C7 C 0.6815(5) 0.4391(3) 0.8782(3) 0.0216(10) Uani 0.9 1 d . . P A 1
C8 C 0.6073(5) 0.6138(4) 0.7276(3) 0.0218(10) Uani 0.9 1 d . . P A 1
H8 H 0.676862 0.647348 0.766034 0.026 Uiso 0.9 1 calc R U P A 1
C9 C 0.3304(7) 0.3259(4) 0.7939(4) 0.0270(12) Uani 0.9 1 d . U P A 1
C10 C 0.0151(6) 0.5128(6) 0.2503(4) 0.0302(13) Uani 0.9 1 d . U P A 1
C11 C 0.5324(5) 0.4262(3) 0.8831(3) 0.0200(9) Uani 0.9 1 d . . P A 1
H11 H 0.479887 0.450444 0.930607 0.024 Uiso 0.9 1 calc R U P A 1
C12 C 0.3969(5) 0.5496(3) 0.6723(3) 0.0163(9) Uani 0.9 1 d . . P A 1
H12 H 0.299951 0.532234 0.666197 0.020 Uiso 0.9 1 calc R U P A 1
C13 C 0.4903(6) 0.3543(4) 0.4879(4) 0.0276(11) Uani 0.9 1 d . U P A 1
H13A H 0.454499 0.318514 0.538075 0.041 Uiso 0.9 1 calc R U P A 1
H13B H 0.594351 0.351801 0.495045 0.041 Uiso 0.9 1 calc R U P A 1
H13C H 0.452882 0.331487 0.424453 0.041 Uiso 0.9 1 calc R U P A 1
C14 C 0.2156(8) 0.3842(9) 0.8267(9) 0.0401(18) Uani 0.9 1 d . U P A 1
H14A H 0.245774 0.405403 0.892070 0.060 Uiso 0.9 1 calc R U P A 1
H14B H 0.127455 0.350510 0.826331 0.060 Uiso 0.9 1 calc R U P A 1
H14C H 0.199405 0.434525 0.783037 0.060 Uiso 0.9 1 calc R U P A 1
C15 C 0.2459(9) 0.6282(6) 0.8311(6) 0.0329(18) Uani 0.9 1 d . U P A 1
H15A H 0.181346 0.617453 0.772354 0.049 Uiso 0.9 1 calc R U P A 1
H15B H 0.200670 0.668342 0.873131 0.049 Uiso 0.9 1 calc R U P A 1
H15C H 0.267361 0.572381 0.864748 0.049 Uiso 0.9 1 calc R U P A 1
C16 C 0.7959(5) 0.4782(5) 0.5457(4) 0.0282(11) Uani 0.9 1 d . U P A 1
H16A H 0.891049 0.478392 0.524736 0.042 Uiso 0.9 1 calc R U P A 1
H16B H 0.724455 0.473432 0.489464 0.042 Uiso 0.9 1 calc R U P A 1
H16C H 0.787052 0.428001 0.588563 0.042 Uiso 0.9 1 calc R U P A 1
C17 C 0.5005(5) 0.5200(4) 0.6116(3) 0.0166(9) Uani 0.9 1 d . . P A 1
C18 C 0.4732(6) 0.6939(4) 0.8983(3) 0.0260(10) Uani 0.9 1 d . U P A 1
H18A H 0.485955 0.642241 0.940326 0.039 Uiso 0.9 1 calc R U P A 1
H18B H 0.425559 0.740489 0.930787 0.039 Uiso 0.9 1 calc R U P A 1
H18C H 0.566128 0.714860 0.883866 0.039 Uiso 0.9 1 calc R U P A 1
C19 C 0.7156(5) 0.3935(4) 0.7958(3) 0.0238(10) Uani 0.9 1 d . . P A 1
H19 H 0.806522 0.391526 0.773596 0.029 Uiso 0.9 1 calc R U P A 1
C20 C 0.3468(7) 0.7520(4) 0.7441(4) 0.0350(13) Uani 0.9 1 d . U P A 1
H20A H 0.433847 0.776002 0.722818 0.053 Uiso 0.9 1 calc R U P A 1
H20B H 0.303613 0.795978 0.782808 0.053 Uiso 0.9 1 calc R U P A 1
H20C H 0.279848 0.736728 0.687788 0.053 Uiso 0.9 1 calc R U P A 1
C21 C 0.7890(5) 0.4731(4) 0.9598(3) 0.0273(10) Uani 0.9 1 d . U P A 1
C22 C 0.2137(6) 0.5373(6) 0.1738(4) 0.0302(16) Uani 0.9 1 d . U P A 1
C23 C 0.2109(11) 0.4476(6) 0.1972(6) 0.045(2) Uani 0.9 1 d . U P A 1
C24 C 0.9025(5) 0.5778(4) 0.6745(4) 0.0303(12) Uani 0.9 1 d . U P A 1
H24A H 0.913813 0.526920 0.717694 0.045 Uiso 0.9 1 calc R U P A 1
H24B H 0.888775 0.630925 0.711956 0.045 Uiso 0.9 1 calc R U P A 1
H24C H 0.987769 0.584445 0.641689 0.045 Uiso 0.9 1 calc R U P A 1
C25 C 0.2851(7) 0.2989(4) 0.6903(4) 0.0358(13) Uani 0.9 1 d . U P A 1
H25A H 0.281367 0.350989 0.648841 0.054 Uiso 0.9 1 calc R U P A 1
H25B H 0.190996 0.271540 0.685610 0.054 Uiso 0.9 1 calc R U P A 1
H25C H 0.353857 0.256856 0.669752 0.054 Uiso 0.9 1 calc R U P A 1
C26 C 0.7626(6) 0.6426(4) 0.5302(4) 0.0305(11) Uani 0.9 1 d . U P A 1
H26A H 0.849776 0.646524 0.499091 0.046 Uiso 0.9 1 calc R U P A 1
H26B H 0.750302 0.696820 0.566185 0.046 Uiso 0.9 1 calc R U P A 1
H26C H 0.681003 0.634603 0.481151 0.046 Uiso 0.9 1 calc R U P A 1
C27 C 0.6349(5) 0.5615(3) 0.6466(3) 0.0183(9) Uani 0.9 1 d . . P A 1
C28 C 0.0859(11) 0.4319(6) 0.2451(5) 0.0443(17) Uani 0.9 1 d . U P A 1
C29 C 0.3455(8) 0.2439(5) 0.8579(5) 0.0492(18) Uani 0.9 1 d . U P A 1
H29A H 0.416734 0.204531 0.835713 0.074 Uiso 0.9 1 calc R U P A 1
H29B H 0.253922 0.213456 0.854365 0.074 Uiso 0.9 1 calc R U P A 1
H29C H 0.375454 0.261381 0.924609 0.074 Uiso 0.9 1 calc R U P A 1
C30 C 0.0544(10) 0.6737(5) 0.1916(6) 0.059(2) Uani 0.9 1 d . U P A 1
H30A H -0.003777 0.693148 0.241202 0.088 Uiso 0.9 1 calc R U P A 1
H30B H 0.000496 0.680891 0.127980 0.088 Uiso 0.9 1 calc R U P A 1
H30C H 0.141159 0.709204 0.195430 0.088 Uiso 0.9 1 calc R U P A 1
C31 C 0.9094(9) 0.5266(8) 0.9228(5) 0.067(3) Uani 0.9 1 d . U P A 1
H31A H 0.871481 0.582654 0.896467 0.101 Uiso 0.9 1 calc R U P A 1
H31B H 0.949439 0.493385 0.872386 0.101 Uiso 0.9 1 calc R U P A 1
H31C H 0.983782 0.537941 0.976089 0.101 Uiso 0.9 1 calc R U P A 1
C32 C 0.7227(9) 0.5301(8) 1.0304(7) 0.070(3) Uani 0.9 1 d . U P A 1
H32A H 0.794403 0.545343 1.084052 0.105 Uiso 0.9 1 calc R U P A 1
H32B H 0.644710 0.498057 1.055033 0.105 Uiso 0.9 1 calc R U P A 1
H32C H 0.685701 0.583931 0.998210 0.105 Uiso 0.9 1 calc R U P A 1
C33 C -0.1239(7) 0.5300(9) 0.2910(5) 0.069(3) Uani 0.9 1 d . U P A 1
H33A H -0.136212 0.486563 0.341132 0.103 Uiso 0.9 1 calc R U P A 1
H33B H -0.202913 0.525298 0.239476 0.103 Uiso 0.9 1 calc R U P A 1
H33C H -0.122336 0.589176 0.318759 0.103 Uiso 0.9 1 calc R U P A 1
C34 C 0.3215(9) 0.5795(9) 0.1200(5) 0.072(3) Uani 0.9 1 d . U P A 1
H34A H 0.330914 0.641627 0.138158 0.108 Uiso 0.9 1 calc R U P A 1
H34B H 0.291730 0.574773 0.050788 0.108 Uiso 0.9 1 calc R U P A 1
H34C H 0.413172 0.549921 0.135686 0.108 Uiso 0.9 1 calc R U P A 1
C35 C 0.8558(10) 0.3927(5) 1.0100(6) 0.067(2) Uani 0.9 1 d . U P A 1
H35A H 0.909970 0.360469 0.965776 0.100 Uiso 0.9 1 calc R U P A 1
H35B H 0.781152 0.354632 1.030008 0.100 Uiso 0.9 1 calc R U P A 1
H35C H 0.919583 0.410908 1.066697 0.100 Uiso 0.9 1 calc R U P A 1
C36 C 0.3069(13) 0.3763(8) 0.1736(8) 0.095(4) Uani 0.9 1 d . U P A 1
H36A H 0.394792 0.401743 0.155123 0.142 Uiso 0.9 1 calc R U P A 1
H36B H 0.260316 0.341421 0.120119 0.142 Uiso 0.9 1 calc R U P A 1
H36C H 0.329375 0.338422 0.230014 0.142 Uiso 0.9 1 calc R U P A 1
C37 C 0.0349(13) 0.3446(7) 0.2806(8) 0.091(4) Uani 0.9 1 d . U P A 1
H37A H 0.116734 0.309855 0.308280 0.137 Uiso 0.9 1 calc R U P A 1
H37B H -0.016328 0.312354 0.226673 0.137 Uiso 0.9 1 calc R U P A 1
H37C H -0.028705 0.355061 0.329894 0.137 Uiso 0.9 1 calc R U P A 1
Fe3 Fe 0.2216(13) 0.4876(8) 0.3205(8) 0.023(3) Uani 0.1 1 d . U P B 2
P6 P 0.4322(12) 0.5438(7) 0.4997(7) 0.0188(18) Uani 0.1 1 d . U P B 2
P7 P 0.4638(12) 0.4793(12) 0.3638(8) 0.025(2) Uani 0.1 1 d . U P B 2
P8 P 0.1684(14) 0.4047(9) 0.4566(9) 0.029(2) Uani 0.1 1 d . U P B 2
P9 P 0.2015(11) 0.5441(8) 0.4697(7) 0.0185(19) Uani 0.1 1 d . U P B 2
P10 P 0.3476(15) 0.3620(8) 0.3845(9) 0.030(2) Uani 0.1 1 d . U P B 2
C38 C 0.489(5) 0.661(3) 0.486(3) 0.028(7) Uani 0.1 1 d . U P B 2
H38A H 0.555413 0.664113 0.437252 0.041 Uiso 0.1 1 calc R U P B 2
H38B H 0.535870 0.682511 0.547555 0.041 Uiso 0.1 1 calc R U P B 2
H38C H 0.405526 0.697261 0.465641 0.041 Uiso 0.1 1 calc R U P B 2
C39 C 0.030(8) 0.474(6) 0.251(3) 0.031(4) Uani 0.1 1 d . U P B 2
C40 C 0.143(9) 0.422(5) 0.223(4) 0.036(4) Uani 0.1 1 d . U P B 2
C41 C 0.236(8) 0.477(7) 0.178(3) 0.038(4) Uani 0.1 1 d . U P B 2
C42 C 0.185(9) 0.564(5) 0.183(4) 0.033(4) Uani 0.1 1 d . U P B 2
C43 C 0.059(8) 0.561(6) 0.219(5) 0.030(4) Uani 0.1 1 d . U P B 2
C44 C 0.001(7) 0.644(4) 0.221(4) 0.037(8) Uani 0.1 1 d . U P B 2
H44A H -0.042495 0.660206 0.156098 0.055 Uiso 0.1 1 calc R U P B 2
H44B H 0.076168 0.686602 0.242148 0.055 Uiso 0.1 1 calc R U P B 2
H44C H -0.071300 0.645191 0.265363 0.055 Uiso 0.1 1 calc R U P B 2
C45 C 0.281(8) 0.635(7) 0.120(5) 0.065(13) Uani 0.1 1 d . U P B 2
H45A H 0.258088 0.695922 0.135583 0.097 Uiso 0.1 1 calc R U P B 2
H45B H 0.258164 0.625331 0.050781 0.097 Uiso 0.1 1 calc R U P B 2
H45C H 0.383136 0.624959 0.138155 0.097 Uiso 0.1 1 calc R U P B 2
C46 C 0.360(9) 0.428(6) 0.142(5) 0.061(10) Uani 0.1 1 d . U P B 2
H46A H 0.387417 0.457122 0.084880 0.091 Uiso 0.1 1 calc R U P B 2
H46B H 0.330913 0.367177 0.125992 0.091 Uiso 0.1 1 calc R U P B 2
H46C H 0.440282 0.427348 0.192812 0.091 Uiso 0.1 1 calc R U P B 2
C47 C 0.123(7) 0.325(4) 0.251(4) 0.038(8) Uani 0.1 1 d . U P B 2
H47A H 0.095193 0.322355 0.316666 0.057 Uiso 0.1 1 calc R U P B 2
H47B H 0.212474 0.293281 0.249364 0.057 Uiso 0.1 1 calc R U P B 2
H47C H 0.048734 0.298186 0.206174 0.057 Uiso 0.1 1 calc R U P B 2
C48 C -0.107(4) 0.465(3) 0.296(3) 0.016(6) Uani 0.1 1 d . U P B 2
H48A H -0.187309 0.460184 0.244899 0.024 Uiso 0.1 1 calc R U P B 2
H48B H -0.120083 0.517669 0.334632 0.024 Uiso 0.1 1 calc R U P B 2
H48C H -0.103194 0.412982 0.336641 0.024 Uiso 0.1 1 calc R U P B 2
Fe4 Fe 0.5585(8) 0.5245(7) 0.7509(5) 0.017(2) Uani 0.1 1 d . U P B 2
C49 C 0.775(3) 0.447(2) 0.597(3) 0.023(6) Uani 0.1 1 d D U P B 2
C50 C 0.793(6) 0.535(3) 0.546(4) 0.032(7) Uani 0.1 1 d D U P B 2
H50A H 0.708905 0.546267 0.500106 0.048 Uiso 0.1 1 calc R U P B 2
H50B H 0.877436 0.532467 0.512161 0.048 Uiso 0.1 1 calc R U P B 2
H50C H 0.803672 0.582033 0.594193 0.048 Uiso 0.1 1 calc R U P B 2
C51 C 0.901(4) 0.434(3) 0.675(3) 0.023(8) Uani 0.1 1 d D U P B 2
H51A H 0.987516 0.422019 0.644485 0.034 Uiso 0.1 1 calc R U P B 2
H51B H 0.882283 0.383743 0.715816 0.034 Uiso 0.1 1 calc R U P B 2
H51C H 0.914903 0.486932 0.714370 0.034 Uiso 0.1 1 calc R U P B 2
C52 C 0.764(5) 0.366(3) 0.530(3) 0.034(9) Uani 0.1 1 d D U P B 2
H52A H 0.859385 0.348785 0.516606 0.051 Uiso 0.1 1 calc R U P B 2
H52B H 0.706769 0.381548 0.468944 0.051 Uiso 0.1 1 calc R U P B 2
H52C H 0.718942 0.317714 0.560448 0.051 Uiso 0.1 1 calc R U P B 2
C53 C 0.609(3) 0.402(3) 0.724(2) 0.023(5) Uani 0.1 1 d D U P B 2
H53 H 0.679605 0.365948 0.765023 0.027 Uiso 0.1 1 calc R U P B 2
C54 C 0.637(3) 0.452(2) 0.642(2) 0.018(5) Uani 0.1 1 d D U P B 2
C55 C 0.506(3) 0.487(3) 0.599(2) 0.021(6) Uani 0.1 1 d D U P B 2
C56 C 0.400(3) 0.463(3) 0.659(2) 0.023(5) Uani 0.1 1 d D U P B 2
H56 H 0.304713 0.482987 0.651137 0.028 Uiso 0.1 1 calc R U P B 2
C57 C 0.461(3) 0.405(3) 0.731(2) 0.023(5) Uani 0.1 1 d D U P B 2
C58 C 0.473(3) 0.639(3) 0.805(2) 0.024(6) Uani 0.1 1 d D U P B 2
C59 C 0.585(4) 0.655(3) 0.748(2) 0.029(6) Uani 0.1 1 d D U P B 2
H59 H 0.578193 0.689267 0.690470 0.035 Uiso 0.1 1 calc R U P B 2
C60 C 0.709(3) 0.611(3) 0.791(2) 0.030(6) Uani 0.1 1 d D U P B 2
H60 H 0.798391 0.608991 0.765591 0.037 Uiso 0.1 1 calc R U P B 2
C61 C 0.678(3) 0.570(3) 0.877(2) 0.028(6) Uani 0.1 1 d D U P B 2
C62 C 0.529(3) 0.580(3) 0.880(2) 0.026(6) Uani 0.1 1 d D U P B 2
H62 H 0.475171 0.551234 0.923810 0.031 Uiso 0.1 1 calc R U P B 2
C63 C 0.791(4) 0.536(3) 0.956(2) 0.039(5) Uani 0.1 1 d D U P B 2
C64 C 0.716(6) 0.487(4) 1.035(4) 0.035(8) Uani 0.1 1 d D U P B 2
H64A H 0.723755 0.522068 1.093713 0.052 Uiso 0.1 1 calc R U P B 2
H64B H 0.761302 0.429719 1.048040 0.052 Uiso 0.1 1 calc R U P B 2
H64C H 0.615422 0.478343 1.010958 0.052 Uiso 0.1 1 calc R U P B 2
C65 C 0.477(5) 0.320(3) 0.899(3) 0.028(8) Uani 0.1 1 d D U P B 2
H65A H 0.568787 0.297321 0.884657 0.042 Uiso 0.1 1 calc R U P B 2
H65B H 0.428807 0.275483 0.934053 0.042 Uiso 0.1 1 calc R U P B 2
H65C H 0.490712 0.373460 0.937432 0.042 Uiso 0.1 1 calc R U P B 2
C66 C 0.351(6) 0.260(3) 0.741(3) 0.037(7) Uani 0.1 1 d D U P B 2
H66A H 0.264659 0.269586 0.697465 0.056 Uiso 0.1 1 calc R U P B 2
H66B H 0.337543 0.208986 0.782805 0.056 Uiso 0.1 1 calc R U P B 2
H66C H 0.430693 0.247725 0.704224 0.056 Uiso 0.1 1 calc R U P B 2
C67 C 0.344(6) 0.768(3) 0.855(3) 0.038(8) Uani 0.1 1 d D U P B 2
H67A H 0.367106 0.750875 0.922597 0.057 Uiso 0.1 1 calc R U P B 2
H67B H 0.252633 0.798600 0.846817 0.057 Uiso 0.1 1 calc R U P B 2
H67C H 0.418405 0.806773 0.836094 0.057 Uiso 0.1 1 calc R U P B 2
C68 C 0.384(5) 0.341(3) 0.804(3) 0.022(6) Uani 0.1 1 d D U P B 2
C69 C 0.335(5) 0.685(3) 0.791(3) 0.029(5) Uani 0.1 1 d D U P B 2
C70 C 0.295(6) 0.716(4) 0.686(3) 0.039(9) Uani 0.1 1 d D U P B 2
H70A H 0.349076 0.769697 0.674421 0.059 Uiso 0.1 1 calc R U P B 2
H70B H 0.193262 0.729229 0.674729 0.059 Uiso 0.1 1 calc R U P B 2
H70C H 0.318371 0.670144 0.641311 0.059 Uiso 0.1 1 calc R U P B 2
C71 C 0.864(6) 0.619(3) 1.004(4) 0.049(11) Uani 0.1 1 d D U P B 2
H71A H 0.929661 0.643751 0.961258 0.073 Uiso 0.1 1 calc R U P B 2
H71B H 0.916703 0.603708 1.065644 0.073 Uiso 0.1 1 calc R U P B 2
H71C H 0.791512 0.663348 1.013551 0.073 Uiso 0.1 1 calc R U P B 2
C72 C 0.910(5) 0.473(4) 0.929(3) 0.039(8) Uani 0.1 1 d D U P B 2
H72A H 0.866024 0.418974 0.900879 0.058 Uiso 0.1 1 calc R U P B 2
H72B H 0.974597 0.458656 0.986137 0.058 Uiso 0.1 1 calc R U P B 2
H72C H 0.962604 0.501846 0.881215 0.058 Uiso 0.1 1 calc R U P B 2
C73 C 0.218(9) 0.621(5) 0.816(5) 0.028(10) Uani 0.1 1 d D U P B 2
H73A H 0.222219 0.567382 0.777587 0.042 Uiso 0.1 1 calc R U P B 2
H73B H 0.124935 0.649054 0.800178 0.042 Uiso 0.1 1 calc R U P B 2
H73C H 0.232734 0.606784 0.884227 0.042 Uiso 0.1 1 calc R U P B 2
C74 C 0.244(7) 0.382(7) 0.828(7) 0.033(9) Uani 0.1 1 d D U P B 2
H74A H 0.252375 0.445844 0.830136 0.050 Uiso 0.1 1 calc R U P B 2
H74B H 0.223252 0.360136 0.891216 0.050 Uiso 0.1 1 calc R U P B 2
H74C H 0.166475 0.364720 0.779057 0.050 Uiso 0.1 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 C3 2.079(5) . ?
Fe1 C4 2.056(5) . ?
Fe1 C5 2.099(5) . ?
Fe1 C7 2.109(5) . ?
Fe1 C8 2.056(6) . ?
Fe1 C11 2.077(4) . ?
Fe1 C12 2.051(5) . ?
Fe1 C17 2.055(4) . ?
Fe1 C19 2.065(5) . ?
Fe1 C27 2.076(5) . ?
Fe2 P2 2.3132(16) . ?
Fe2 P3 2.3268(18) . ?
Fe2 P4 2.3094(16) . ?
Fe2 P5 2.3322(17) . ?
Fe2 C1 2.054(7) . ?
Fe2 C10 2.091(5) . ?
Fe2 C22 2.073(5) . ?
Fe2 C23 2.093(7) . ?
Fe2 C28 2.110(7) . ?
P1 P2 2.1581(15) . ?
P1 P4 2.1636(16) . ?
P1 C13 1.822(6) . ?
P1 C17 1.812(5) . ?
P2 P5 2.1449(19) . ?
P3 P4 2.141(2) . ?
P3 P5 2.146(2) . ?
C1 C10 1.412(9) . ?
C1 C22 1.426(9) . ?
C1 C30 1.512(10) . ?
C2 C5 1.526(7) . ?
C2 C15 1.522(9) . ?
C2 C18 1.522(7) . ?
C2 C20 1.539(8) . ?
C3 C4 1.422(7) . ?
C3 C9 1.520(7) . ?
C3 C11 1.441(7) . ?
C4 H4 0.9500 . ?
C4 C19 1.436(7) . ?
C5 C8 1.419(7) . ?
C5 C12 1.417(6) . ?
C6 C16 1.535(8) . ?
C6 C24 1.533(7) . ?
C6 C26 1.539(7) . ?
C6 C27 1.530(6) . ?
C7 C11 1.437(7) . ?
C7 C19 1.415(7) . ?
C7 C21 1.529(6) . ?
C8 H8 0.9500 . ?
C8 C27 1.433(7) . ?
C9 C14 1.516(10) . ?
C9 C25 1.519(7) . ?
C9 C29 1.533(8) . ?
C10 C28 1.408(12) . ?
C10 C33 1.518(9) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C17 1.444(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C27 1.454(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C31 1.539(9) . ?
C21 C32 1.506(9) . ?
C21 C35 1.512(9) . ?
C22 C23 1.404(13) . ?
C22 C34 1.483(10) . ?
C23 C28 1.447(13) . ?
C23 C36 1.478(12) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 C37 1.517(11) . ?
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 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
Fe3 P7 2.308(16) . ?
Fe3 P8 2.386(16) . ?
Fe3 P9 2.286(15) . ?
Fe3 P10 2.373(17) . ?
Fe3 C39 1.97(5) . ?
Fe3 C40 1.78(5) . ?
Fe3 C41 2.02(5) . ?
Fe3 C42 2.24(7) . ?
Fe3 C43 2.27(7) . ?
P6 P7 2.191(15) . ?
P6 P9 2.179(15) . ?
P6 C38 1.88(5) . ?
P6 C55 1.71(3) . ?
P7 P10 2.13(2) . ?
P8 P9 2.149(18) . ?
P8 P10 2.173(19) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.42(10) . ?
C39 C43 1.44(11) . ?
C39 C48 1.51(9) . ?
C40 C41 1.42(11) . ?
C40 C47 1.54(11) . ?
C41 C42 1.41(11) . ?
C41 C46 1.52(11) . ?
C42 C43 1.35(11) . ?
C42 C45 1.73(13) . ?
C43 C44 1.38(11) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
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 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
Fe4 C53 1.96(4) . ?
Fe4 C54 2.09(3) . ?
Fe4 C55 2.20(4) . ?
Fe4 C56 2.08(4) . ?
Fe4 C57 2.05(4) . ?
Fe4 C58 2.09(4) . ?
Fe4 C59 2.00(4) . ?
Fe4 C60 1.98(4) . ?
Fe4 C61 2.11(4) . ?
Fe4 C62 2.04(4) . ?
C49 C50 1.53(3) . ?
C49 C51 1.54(2) . ?
C49 C52 1.54(3) . ?
C49 C54 1.52(2) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53 1.0000 . ?
C53 C54 1.427(17) . ?
C53 C57 1.415(17) . ?
C54 C55 1.420(16) . ?
C55 C56 1.420(16) . ?
C56 H56 0.9500 . ?
C56 C57 1.421(17) . ?
C57 C68 1.63(6) . ?
C58 C59 1.427(17) . ?
C58 C62 1.426(17) . ?
C58 C69 1.48(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.426(17) . ?
C60 H60 0.9500 . ?
C60 C61 1.421(16) . ?
C61 C62 1.426(17) . ?
C61 C63 1.54(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.56(3) . ?
C63 C71 1.55(3) . ?
C63 C72 1.56(3) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C65 C68 1.53(3) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66 C68 1.53(3) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C67 C69 1.54(3) . ?
C68 C74 1.54(3) . ?
C69 C70 1.56(3) . ?
C69 C73 1.54(3) . ?
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 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 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
C3 Fe1 C5 125.9(2) . . ?
C3 Fe1 C7 68.22(19) . . ?
C4 Fe1 C3 40.2(2) . . ?
C4 Fe1 C5 161.9(2) . . ?
C4 Fe1 C7 67.5(2) . . ?
C4 Fe1 C11 67.3(2) . . ?
C4 Fe1 C19 40.8(2) . . ?
C4 Fe1 C27 119.7(2) . . ?
C5 Fe1 C7 122.90(19) . . ?
C8 Fe1 C3 163.3(2) . . ?
C8 Fe1 C4 155.9(2) . . ?
C8 Fe1 C5 39.9(2) . . ?
C8 Fe1 C7 110.1(2) . . ?
C8 Fe1 C11 127.5(2) . . ?
C8 Fe1 C19 121.8(2) . . ?
C8 Fe1 C27 40.59(19) . . ?
C11 Fe1 C3 40.57(19) . . ?
C11 Fe1 C5 110.03(19) . . ?
C11 Fe1 C7 40.15(19) . . ?
C12 Fe1 C3 107.34(19) . . ?
C12 Fe1 C4 124.8(2) . . ?
C12 Fe1 C5 39.91(17) . . ?
C12 Fe1 C7 156.66(18) . . ?
C12 Fe1 C8 67.23(19) . . ?
C12 Fe1 C11 121.63(19) . . ?
C12 Fe1 C17 41.17(17) . . ?
C12 Fe1 C19 162.10(19) . . ?
C12 Fe1 C27 68.81(18) . . ?
C17 Fe1 C3 118.9(2) . . ?
C17 Fe1 C4 106.1(2) . . ?
C17 Fe1 C5 68.45(19) . . ?
C17 Fe1 C7 161.51(19) . . ?
C17 Fe1 C8 68.2(2) . . ?
C17 Fe1 C11 155.32(19) . . ?
C17 Fe1 C19 124.4(2) . . ?
C17 Fe1 C27 41.21(18) . . ?
C19 Fe1 C3 68.3(2) . . ?
C19 Fe1 C5 156.44(19) . . ?
C19 Fe1 C7 39.60(19) . . ?
C19 Fe1 C11 67.13(19) . . ?
C19 Fe1 C27 107.1(2) . . ?
C27 Fe1 C3 154.18(19) . . ?
C27 Fe1 C5 68.42(19) . . ?
C27 Fe1 C7 125.38(19) . . ?
C27 Fe1 C11 163.03(19) . . ?
P2 Fe2 P3 93.27(6) . . ?
P2 Fe2 P5 55.00(5) . . ?
P3 Fe2 P5 54.85(6) . . ?
P4 Fe2 P2 87.18(6) . . ?
P4 Fe2 P3 55.00(7) . . ?
P4 Fe2 P5 93.77(6) . . ?
C1 Fe2 P2 140.14(19) . . ?
C1 Fe2 P3 101.3(2) . . ?
C1 Fe2 P4 131.37(19) . . ?
C1 Fe2 P5 105.2(2) . . ?
C1 Fe2 C10 39.8(2) . . ?
C1 Fe2 C22 40.4(3) . . ?
C1 Fe2 C23 67.0(3) . . ?
C1 Fe2 C28 66.6(3) . . ?
C10 Fe2 P2 104.20(18) . . ?
C10 Fe2 P3 130.4(2) . . ?
C10 Fe2 P4 166.25(17) . . ?
C10 Fe2 P5 99.07(19) . . ?
C10 Fe2 C23 66.8(3) . . ?
C10 Fe2 C28 39.2(3) . . ?
C22 Fe2 P2 161.4(3) . . ?
C22 Fe2 P3 104.8(2) . . ?
C22 Fe2 P4 99.75(18) . . ?
C22 Fe2 P5 140.5(3) . . ?
C22 Fe2 C10 67.1(2) . . ?
C22 Fe2 C23 39.4(3) . . ?
C22 Fe2 C28 66.9(3) . . ?
C23 Fe2 P2 122.5(3) . . ?
C23 Fe2 P3 137.4(3) . . ?
C23 Fe2 P4 100.7(3) . . ?
C23 Fe2 P5 165.2(3) . . ?
C23 Fe2 C28 40.3(4) . . ?
C28 Fe2 P2 95.8(2) . . ?
C28 Fe2 P3 167.9(2) . . ?
C28 Fe2 P4 133.3(3) . . ?
C28 Fe2 P5 125.7(3) . . ?
P2 P1 P4 95.04(6) . . ?
C13 P1 P2 105.67(19) . . ?
C13 P1 P4 106.13(18) . . ?
C17 P1 P2 113.88(16) . . ?
C17 P1 P4 119.47(18) . . ?
C17 P1 C13 114.3(2) . . ?
P1 P2 Fe2 88.81(6) . . ?
P5 P2 Fe2 62.95(6) . . ?
P5 P2 P1 98.24(7) . . ?
P4 P3 Fe2 62.09(6) . . ?
P4 P3 P5 104.47(8) . . ?
P5 P3 Fe2 62.70(6) . . ?
P1 P4 Fe2 88.77(6) . . ?
P3 P4 Fe2 62.92(6) . . ?
P3 P4 P1 97.67(7) . . ?
P2 P5 Fe2 62.05(6) . . ?
P2 P5 P3 103.67(7) . . ?
P3 P5 Fe2 62.45(6) . . ?
C10 C1 Fe2 71.5(3) . . ?
C10 C1 C22 108.3(7) . . ?
C10 C1 C30 127.4(7) . . ?
C22 C1 Fe2 70.5(4) . . ?
C22 C1 C30 124.0(7) . . ?
C30 C1 Fe2 127.3(5) . . ?
C5 C2 C20 105.6(4) . . ?
C15 C2 C5 112.4(5) . . ?
C15 C2 C18 107.8(5) . . ?
C15 C2 C20 109.1(6) . . ?
C18 C2 C5 112.1(4) . . ?
C18 C2 C20 109.8(5) . . ?
C4 C3 Fe1 69.0(3) . . ?
C4 C3 C9 126.0(5) . . ?
C4 C3 C11 106.2(4) . . ?
C9 C3 Fe1 135.9(4) . . ?
C11 C3 Fe1 69.7(3) . . ?
C11 C3 C9 126.5(5) . . ?
Fe1 C4 H4 125.4 . . ?
C3 C4 Fe1 70.7(3) . . ?
C3 C4 H4 125.5 . . ?
C3 C4 C19 108.9(4) . . ?
C19 C4 Fe1 69.9(3) . . ?
C19 C4 H4 125.5 . . ?
C2 C5 Fe1 138.3(4) . . ?
C8 C5 Fe1 68.4(3) . . ?
C8 C5 C2 126.9(4) . . ?
C12 C5 Fe1 68.2(3) . . ?
C12 C5 C2 125.1(4) . . ?
C12 C5 C8 106.6(4) . . ?
C16 C6 C26 110.6(4) . . ?
C24 C6 C16 107.7(4) . . ?
C24 C6 C26 108.1(4) . . ?
C27 C6 C16 111.6(4) . . ?
C27 C6 C24 111.6(4) . . ?
C27 C6 C26 107.1(4) . . ?
C11 C7 Fe1 68.8(2) . . ?
C11 C7 C21 125.8(4) . . ?
C19 C7 Fe1 68.6(3) . . ?
C19 C7 C11 106.9(4) . . ?
C19 C7 C21 125.4(5) . . ?
C21 C7 Fe1 140.1(4) . . ?
Fe1 C8 H8 124.8 . . ?
C5 C8 Fe1 71.7(3) . . ?
C5 C8 H8 124.6 . . ?
C5 C8 C27 110.8(4) . . ?
C27 C8 Fe1 70.5(3) . . ?
C27 C8 H8 124.6 . . ?
C3 C9 C29 106.5(5) . . ?
C14 C9 C3 112.2(6) . . ?
C14 C9 C25 108.3(6) . . ?
C14 C9 C29 108.7(7) . . ?
C25 C9 C3 111.6(5) . . ?
C25 C9 C29 109.5(5) . . ?
C1 C10 Fe2 68.7(3) . . ?
C1 C10 C33 124.0(8) . . ?
C28 C10 Fe2 71.1(3) . . ?
C28 C10 C1 108.4(6) . . ?
C28 C10 C33 127.6(9) . . ?
C33 C10 Fe2 127.3(4) . . ?
Fe1 C11 H11 125.4 . . ?
C3 C11 Fe1 69.8(3) . . ?
C3 C11 H11 125.3 . . ?
C7 C11 Fe1 71.1(3) . . ?
C7 C11 C3 109.4(4) . . ?
C7 C11 H11 125.3 . . ?
Fe1 C12 H12 124.9 . . ?
C5 C12 Fe1 71.8(3) . . ?
C5 C12 H12 125.2 . . ?
C5 C12 C17 109.5(4) . . ?
C17 C12 Fe1 69.6(3) . . ?
C17 C12 H12 125.2 . . ?
P1 C13 H13A 109.5 . . ?
P1 C13 H13B 109.5 . . ?
P1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C2 C15 H15A 109.5 . . ?
C2 C15 H15B 109.5 . . ?
C2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C6 C16 H16A 109.5 . . ?
C6 C16 H16B 109.5 . . ?
C6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P1 C17 Fe1 138.3(3) . . ?
C12 C17 Fe1 69.3(2) . . ?
C12 C17 P1 116.9(3) . . ?
C12 C17 C27 107.2(4) . . ?
C27 C17 Fe1 70.2(2) . . ?
C27 C17 P1 133.6(3) . . ?
C2 C18 H18A 109.5 . . ?
C2 C18 H18B 109.5 . . ?
C2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Fe1 C19 H19 124.8 . . ?
C4 C19 Fe1 69.3(3) . . ?
C4 C19 H19 125.7 . . ?
C7 C19 Fe1 71.8(3) . . ?
C7 C19 C4 108.6(4) . . ?
C7 C19 H19 125.7 . . ?
C2 C20 H20A 109.5 . . ?
C2 C20 H20B 109.5 . . ?
C2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C7 C21 C31 112.5(4) . . ?
C32 C21 C7 113.1(5) . . ?
C32 C21 C31 107.3(7) . . ?
C32 C21 C35 110.2(7) . . ?
C35 C21 C7 106.3(5) . . ?
C35 C21 C31 107.3(7) . . ?
C1 C22 Fe2 69.1(3) . . ?
C1 C22 C34 127.2(9) . . ?
C23 C22 Fe2 71.1(4) . . ?
C23 C22 C1 107.9(7) . . ?
C23 C22 C34 124.8(10) . . ?
C34 C22 Fe2 127.1(5) . . ?
C22 C23 Fe2 69.5(4) . . ?
C22 C23 C28 107.9(7) . . ?
C22 C23 C36 129.2(12) . . ?
C28 C23 Fe2 70.5(4) . . ?
C28 C23 C36 122.7(12) . . ?
C36 C23 Fe2 128.9(5) . . ?
C6 C24 H24A 109.5 . . ?
C6 C24 H24B 109.5 . . ?
C6 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C9 C25 H25A 109.5 . . ?
C9 C25 H25B 109.5 . . ?
C9 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C6 C26 H26A 109.5 . . ?
C6 C26 H26B 109.5 . . ?
C6 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C6 C27 Fe1 134.5(4) . . ?
C8 C27 Fe1 68.9(3) . . ?
C8 C27 C6 124.7(4) . . ?
C8 C27 C17 105.9(4) . . ?
C17 C27 Fe1 68.6(3) . . ?
C17 C27 C6 128.7(4) . . ?
C10 C28 Fe2 69.7(4) . . ?
C10 C28 C23 107.5(6) . . ?
C10 C28 C37 125.2(11) . . ?
C23 C28 Fe2 69.2(4) . . ?
C23 C28 C37 127.3(11) . . ?
C37 C28 Fe2 128.0(5) . . ?
C9 C29 H29A 109.5 . . ?
C9 C29 H29B 109.5 . . ?
C9 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C1 C30 H30A 109.5 . . ?
C1 C30 H30B 109.5 . . ?
C1 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C21 C31 H31A 109.5 . . ?
C21 C31 H31B 109.5 . . ?
C21 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C21 C32 H32A 109.5 . . ?
C21 C32 H32B 109.5 . . ?
C21 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C10 C33 H33A 109.5 . . ?
C10 C33 H33B 109.5 . . ?
C10 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C22 C34 H34A 109.5 . . ?
C22 C34 H34B 109.5 . . ?
C22 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C21 C35 H35A 109.5 . . ?
C21 C35 H35B 109.5 . . ?
C21 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C23 C36 H36A 109.5 . . ?
C23 C36 H36B 109.5 . . ?
C23 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C28 C37 H37A 109.5 . . ?
C28 C37 H37B 109.5 . . ?
C28 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
P7 Fe3 P8 93.3(6) . . ?
P7 Fe3 P10 54.2(6) . . ?
P9 Fe3 P7 88.1(5) . . ?
P9 Fe3 P8 54.7(5) . . ?
P9 Fe3 P10 92.8(6) . . ?
P10 Fe3 P8 54.3(5) . . ?
C39 Fe3 P7 163(2) . . ?
C39 Fe3 P8 94(2) . . ?
C39 Fe3 P9 109(2) . . ?
C39 Fe3 P10 120(3) . . ?
C39 Fe3 C41 70(3) . . ?
C39 Fe3 C42 66(3) . . ?
C39 Fe3 C43 39(3) . . ?
C40 Fe3 P7 119(3) . . ?
C40 Fe3 P8 102(3) . . ?
C40 Fe3 P9 147(3) . . ?
C40 Fe3 P10 89(2) . . ?
C40 Fe3 C39 44(3) . . ?
C40 Fe3 C41 43(3) . . ?
C40 Fe3 C42 68(3) . . ?
C40 Fe3 C43 67(3) . . ?
C41 Fe3 P7 94(2) . . ?
C41 Fe3 P8 142(3) . . ?
C41 Fe3 P9 162(3) . . ?
C41 Fe3 P10 103(3) . . ?
C41 Fe3 C42 38(3) . . ?
C41 Fe3 C43 62(3) . . ?
C42 Fe3 P7 108(2) . . ?
C42 Fe3 P8 159(2) . . ?
C42 Fe3 P9 125(2) . . ?
C42 Fe3 P10 140(2) . . ?
C42 Fe3 C43 35(3) . . ?
C43 Fe3 P7 141(2) . . ?
C43 Fe3 P8 125(2) . . ?
C43 Fe3 P9 105(2) . . ?
C43 Fe3 P10 155(2) . . ?
P9 P6 P7 94.0(6) . . ?
C38 P6 P7 105.4(16) . . ?
C38 P6 P9 105.7(16) . . ?
C55 P6 P7 113.4(16) . . ?
C55 P6 P9 117.5(12) . . ?
C55 P6 C38 118(2) . . ?
P6 P7 Fe3 88.4(6) . . ?
P10 P7 Fe3 64.4(6) . . ?
P10 P7 P6 97.6(6) . . ?
P9 P8 Fe3 60.3(5) . . ?
P9 P8 P10 102.7(7) . . ?
P10 P8 Fe3 62.5(6) . . ?
P6 P9 Fe3 89.2(5) . . ?
P8 P9 Fe3 65.0(5) . . ?
P8 P9 P6 98.5(6) . . ?
P7 P10 Fe3 61.4(6) . . ?
P7 P10 P8 104.9(7) . . ?
P8 P10 Fe3 63.2(5) . . ?
P6 C38 H38A 109.5 . . ?
P6 C38 H38B 109.5 . . ?
P6 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 Fe3 61(3) . . ?
C40 C39 C43 105(7) . . ?
C40 C39 C48 141(8) . . ?
C43 C39 Fe3 82(4) . . ?
C43 C39 C48 114(8) . . ?
C48 C39 Fe3 126(3) . . ?
C39 C40 Fe3 75(3) . . ?
C39 C40 C41 109(7) . . ?
C39 C40 C47 110(8) . . ?
C41 C40 Fe3 78(4) . . ?
C41 C40 C47 141(9) . . ?
C47 C40 Fe3 113(3) . . ?
C40 C41 Fe3 59(2) . . ?
C40 C41 C46 113(10) . . ?
C42 C41 Fe3 79(4) . . ?
C42 C41 C40 107(8) . . ?
C42 C41 C46 139(9) . . ?
C46 C41 Fe3 120(5) . . ?
C41 C42 Fe3 63(3) . . ?
C41 C42 C45 111(8) . . ?
C43 C42 Fe3 74(5) . . ?
C43 C42 C41 108(8) . . ?
C43 C42 C45 139(8) . . ?
C45 C42 Fe3 136(4) . . ?
C39 C43 Fe3 60(4) . . ?
C42 C43 Fe3 72(4) . . ?
C42 C43 C39 111(8) . . ?
C42 C43 C44 110(8) . . ?
C44 C43 Fe3 133(4) . . ?
C44 C43 C39 139(8) . . ?
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 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C40 C47 H47A 109.5 . . ?
C40 C47 H47B 109.5 . . ?
C40 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C39 C48 H48A 109.5 . . ?
C39 C48 H48B 109.5 . . ?
C39 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C53 Fe4 C54 41.1(7) . . ?
C53 Fe4 C55 66.8(10) . . ?
C53 Fe4 C56 68.3(11) . . ?
C53 Fe4 C57 41.2(8) . . ?
C53 Fe4 C58 164.8(13) . . ?
C53 Fe4 C59 154.0(14) . . ?
C53 Fe4 C60 120.0(14) . . ?
C53 Fe4 C61 110.8(13) . . ?
C53 Fe4 C62 128.3(13) . . ?
C54 Fe4 C55 38.6(7) . . ?
C54 Fe4 C58 152.7(13) . . ?
C54 Fe4 C61 125.9(13) . . ?
C56 Fe4 C54 66.5(10) . . ?
C56 Fe4 C55 38.7(7) . . ?
C56 Fe4 C58 108.5(13) . . ?
C56 Fe4 C61 161.5(13) . . ?
C57 Fe4 C54 67.9(11) . . ?
C57 Fe4 C55 66.0(11) . . ?
C57 Fe4 C56 40.2(7) . . ?
C57 Fe4 C58 126.9(13) . . ?
C57 Fe4 C61 126.7(13) . . ?
C58 Fe4 C55 120.7(13) . . ?
C58 Fe4 C61 67.2(11) . . ?
C59 Fe4 C54 116.8(14) . . ?
C59 Fe4 C55 104.4(14) . . ?
C59 Fe4 C56 121.0(14) . . ?
C59 Fe4 C57 159.4(14) . . ?
C59 Fe4 C58 40.7(8) . . ?
C59 Fe4 C61 68.5(11) . . ?
C59 Fe4 C62 69.1(12) . . ?
C60 Fe4 C54 104.5(13) . . ?
C60 Fe4 C55 121.3(13) . . ?
C60 Fe4 C56 156.8(13) . . ?
C60 Fe4 C57 158.6(14) . . ?
C60 Fe4 C58 69.1(11) . . ?
C60 Fe4 C59 42.0(9) . . ?
C60 Fe4 C61 40.6(8) . . ?
C60 Fe4 C62 69.2(12) . . ?
C61 Fe4 C55 159.4(13) . . ?
C62 Fe4 C54 164.0(13) . . ?
C62 Fe4 C55 157.2(13) . . ?
C62 Fe4 C56 124.8(13) . . ?
C62 Fe4 C57 112.3(13) . . ?
C62 Fe4 C58 40.4(7) . . ?
C62 Fe4 C61 40.2(7) . . ?
C50 C49 C51 109(3) . . ?
C50 C49 C52 115(4) . . ?
C52 C49 C51 109(3) . . ?
C54 C49 C50 107(3) . . ?
C54 C49 C51 110(3) . . ?
C54 C49 C52 107(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Fe4 C53 H53 125.3 . . ?
C54 C53 Fe4 74.2(16) . . ?
C54 C53 H53 125.3 . . ?
C57 C53 Fe4 72.7(19) . . ?
C57 C53 H53 125.3 . . ?
C57 C53 C54 108.9(14) . . ?
C49 C54 Fe4 137(2) . . ?
C53 C54 Fe4 64.7(16) . . ?
C53 C54 C49 124(3) . . ?
C55 C54 Fe4 74.8(16) . . ?
C55 C54 C49 127(3) . . ?
C55 C54 C53 107.6(14) . . ?
P6 C55 Fe4 133(2) . . ?
C54 C55 P6 142(2) . . ?
C54 C55 Fe4 66.6(15) . . ?
C56 C55 P6 111(2) . . ?
C56 C55 Fe4 66.2(18) . . ?
C56 C55 C54 107.2(14) . . ?
Fe4 C56 H56 122.4 . . ?
C55 C56 Fe4 75.1(19) . . ?
C55 C56 H56 125.4 . . ?
C55 C56 C57 109.2(14) . . ?
C57 C56 Fe4 68.7(19) . . ?
C57 C56 H56 125.4 . . ?
C53 C57 Fe4 66.1(18) . . ?
C53 C57 C56 106.5(15) . . ?
C53 C57 C68 123(3) . . ?
C56 C57 Fe4 71(2) . . ?
C56 C57 C68 130(3) . . ?
C68 C57 Fe4 132(3) . . ?
C59 C58 Fe4 66.2(17) . . ?
C59 C58 C69 123(3) . . ?
C62 C58 Fe4 67.7(19) . . ?
C62 C58 C59 106.7(15) . . ?
C62 C58 C69 130(3) . . ?
C69 C58 Fe4 136(3) . . ?
Fe4 C59 H59 124.5 . . ?
C58 C59 Fe4 73.0(17) . . ?
C58 C59 H59 126.0 . . ?
C60 C59 Fe4 68.0(17) . . ?
C60 C59 C58 108.0(15) . . ?
C60 C59 H59 126.0 . . ?
Fe4 C60 H60 121.3 . . ?
C59 C60 Fe4 70.0(18) . . ?
C59 C60 H60 125.6 . . ?
C61 C60 Fe4 75(2) . . ?
C61 C60 C59 108.7(14) . . ?
C61 C60 H60 125.6 . . ?
C60 C61 Fe4 64.7(19) . . ?
C60 C61 C62 106.4(14) . . ?
C60 C61 C63 124(3) . . ?
C62 C61 Fe4 67.2(19) . . ?
C62 C61 C63 129(3) . . ?
C63 C61 Fe4 139(3) . . ?
Fe4 C62 H62 121.8 . . ?
C58 C62 Fe4 71.9(19) . . ?
C58 C62 C61 109.1(15) . . ?
C58 C62 H62 125.4 . . ?
C61 C62 Fe4 72.6(19) . . ?
C61 C62 H62 125.4 . . ?
C61 C63 C64 109(3) . . ?
C61 C63 C71 105(4) . . ?
C61 C63 C72 119(3) . . ?
C71 C63 C64 108(3) . . ?
C71 C63 C72 108(3) . . ?
C72 C63 C64 106(3) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C68 C65 H65A 109.5 . . ?
C68 C65 H65B 109.5 . . ?
C68 C65 H65C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C66 H66A 109.5 . . ?
C68 C66 H66B 109.5 . . ?
C68 C66 H66C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C67 H67A 109.5 . . ?
C69 C67 H67B 109.5 . . ?
C69 C67 H67C 109.5 . . ?
C65 C68 C57 114(4) . . ?
C65 C68 C74 108(3) . . ?
C66 C68 C57 102(3) . . ?
C66 C68 C65 112(3) . . ?
C66 C68 C74 109(4) . . ?
C74 C68 C57 111(5) . . ?
C58 C69 C67 109(4) . . ?
C58 C69 C70 112(4) . . ?
C58 C69 C73 109(5) . . ?
C67 C69 C70 107(3) . . ?
C73 C69 C67 113(4) . . ?
C73 C69 C70 108(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 . . ?
C63 C71 H71A 109.5 . . ?
C63 C71 H71B 109.5 . . ?
C63 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C63 C72 H72A 109.5 . . ?
C63 C72 H72B 109.5 . . ?
C63 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C69 C73 H73A 109.5 . . ?
C69 C73 H73B 109.5 . . ?
C69 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C68 C74 H74A 109.5 . . ?
C68 C74 H74B 109.5 . . ?
C68 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 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 C3 C4 C19 59.7(4) . . . . ?
Fe1 C3 C9 C14 -59.1(8) . . . . ?
Fe1 C3 C9 C25 62.7(7) . . . . ?
Fe1 C3 C9 C29 -177.9(5) . . . . ?
Fe1 C3 C11 C7 -60.3(3) . . . . ?
Fe1 C4 C19 C7 61.4(4) . . . . ?
Fe1 C5 C8 C27 59.9(4) . . . . ?
Fe1 C5 C12 C17 -59.6(3) . . . . ?
Fe1 C7 C11 C3 59.5(3) . . . . ?
Fe1 C7 C19 C4 -59.8(3) . . . . ?
Fe1 C7 C21 C31 -48.6(9) . . . . ?
Fe1 C7 C21 C32 73.2(9) . . . . ?
Fe1 C7 C21 C35 -165.8(6) . . . . ?
Fe1 C8 C27 C6 -130.3(5) . . . . ?
Fe1 C8 C27 C17 58.9(3) . . . . ?
Fe1 C12 C17 P1 134.7(4) . . . . ?
Fe1 C12 C17 C27 -60.2(3) . . . . ?
Fe1 C17 C27 C6 130.5(5) . . . . ?
Fe1 C17 C27 C8 -59.1(3) . . . . ?
Fe2 C1 C10 C28 -60.3(4) . . . . ?
Fe2 C1 C10 C33 121.4(5) . . . . ?
Fe2 C1 C22 C23 60.8(4) . . . . ?
Fe2 C1 C22 C34 -121.4(7) . . . . ?
Fe2 C10 C28 C23 -59.2(4) . . . . ?
Fe2 C10 C28 C37 122.9(7) . . . . ?
Fe2 C22 C23 C28 60.3(4) . . . . ?
Fe2 C22 C23 C36 -124.1(7) . . . . ?
Fe2 C23 C28 C10 59.5(4) . . . . ?
Fe2 C23 C28 C37 -122.6(7) . . . . ?
P1 C17 C27 Fe1 -138.8(5) . . . . ?
P1 C17 C27 C6 -8.2(9) . . . . ?
P1 C17 C27 C8 162.1(4) . . . . ?
P2 P1 C17 Fe1 91.5(4) . . . . ?
P2 P1 C17 C12 3.0(5) . . . . ?
P2 P1 C17 C27 -157.2(5) . . . . ?
P4 P1 C17 Fe1 -157.4(3) . . . . ?
P4 P1 C17 C12 114.1(4) . . . . ?
P4 P1 C17 C27 -46.1(6) . . . . ?
C1 C10 C28 Fe2 58.8(4) . . . . ?
C1 C10 C28 C23 -0.4(6) . . . . ?
C1 C10 C28 C37 -178.4(6) . . . . ?
C1 C22 C23 Fe2 -59.5(4) . . . . ?
C1 C22 C23 C28 0.8(7) . . . . ?
C1 C22 C23 C36 176.3(7) . . . . ?
C2 C5 C8 Fe1 135.0(5) . . . . ?
C2 C5 C8 C27 -165.1(5) . . . . ?
C2 C5 C12 Fe1 -134.6(5) . . . . ?
C2 C5 C12 C17 165.8(5) . . . . ?
C3 C4 C19 Fe1 -60.2(4) . . . . ?
C3 C4 C19 C7 1.2(6) . . . . ?
C4 C3 C9 C14 -155.6(7) . . . . ?
C4 C3 C9 C25 -33.8(7) . . . . ?
C4 C3 C9 C29 85.6(7) . . . . ?
C4 C3 C11 Fe1 59.7(3) . . . . ?
C4 C3 C11 C7 -0.6(6) . . . . ?
C5 C8 C27 Fe1 -60.6(4) . . . . ?
C5 C8 C27 C6 169.2(4) . . . . ?
C5 C8 C27 C17 -1.7(6) . . . . ?
C5 C12 C17 Fe1 61.0(3) . . . . ?
C5 C12 C17 P1 -164.3(3) . . . . ?
C5 C12 C17 C27 0.8(5) . . . . ?
C8 C5 C12 Fe1 57.8(3) . . . . ?
C8 C5 C12 C17 -1.7(5) . . . . ?
C9 C3 C4 Fe1 132.2(5) . . . . ?
C9 C3 C4 C19 -168.1(5) . . . . ?
C9 C3 C11 Fe1 -132.7(5) . . . . ?
C9 C3 C11 C7 167.0(5) . . . . ?
C10 C1 C22 Fe2 -61.8(4) . . . . ?
C10 C1 C22 C23 -1.1(7) . . . . ?
C10 C1 C22 C34 176.8(6) . . . . ?
C11 C3 C4 Fe1 -60.1(3) . . . . ?
C11 C3 C4 C19 -0.3(6) . . . . ?
C11 C3 C9 C14 39.1(8) . . . . ?
C11 C3 C9 C25 160.9(5) . . . . ?
C11 C3 C9 C29 -79.7(7) . . . . ?
C11 C7 C19 Fe1 58.3(3) . . . . ?
C11 C7 C19 C4 -1.5(6) . . . . ?
C11 C7 C21 C31 -148.1(7) . . . . ?
C11 C7 C21 C32 -26.3(9) . . . . ?
C11 C7 C21 C35 94.7(7) . . . . ?
C12 C5 C8 Fe1 -57.7(3) . . . . ?
C12 C5 C8 C27 2.1(6) . . . . ?
C12 C17 C27 Fe1 59.7(3) . . . . ?
C12 C17 C27 C6 -169.8(5) . . . . ?
C12 C17 C27 C8 0.5(5) . . . . ?
C13 P1 C17 Fe1 -30.1(5) . . . . ?
C13 P1 C17 C12 -118.6(4) . . . . ?
C13 P1 C17 C27 81.2(6) . . . . ?
C15 C2 C5 Fe1 -62.3(7) . . . . ?
C15 C2 C5 C8 -161.0(5) . . . . ?
C15 C2 C5 C12 34.0(7) . . . . ?
C16 C6 C27 Fe1 62.5(6) . . . . ?
C16 C6 C27 C8 156.4(5) . . . . ?
C16 C6 C27 C17 -35.0(7) . . . . ?
C18 C2 C5 Fe1 59.4(7) . . . . ?
C18 C2 C5 C8 -39.4(7) . . . . ?
C18 C2 C5 C12 155.7(5) . . . . ?
C19 C7 C11 Fe1 -58.1(3) . . . . ?
C19 C7 C11 C3 1.3(6) . . . . ?
C19 C7 C21 C31 50.0(9) . . . . ?
C19 C7 C21 C32 171.8(7) . . . . ?
C19 C7 C21 C35 -67.2(8) . . . . ?
C20 C2 C5 Fe1 178.9(4) . . . . ?
C20 C2 C5 C8 80.2(6) . . . . ?
C20 C2 C5 C12 -84.8(6) . . . . ?
C21 C7 C11 Fe1 137.2(5) . . . . ?
C21 C7 C11 C3 -163.3(5) . . . . ?
C21 C7 C19 Fe1 -137.0(5) . . . . ?
C21 C7 C19 C4 163.2(5) . . . . ?
C22 C1 C10 Fe2 61.2(4) . . . . ?
C22 C1 C10 C28 0.9(7) . . . . ?
C22 C1 C10 C33 -177.4(5) . . . . ?
C22 C23 C28 Fe2 -59.7(4) . . . . ?
C22 C23 C28 C10 -0.3(7) . . . . ?
C22 C23 C28 C37 177.7(6) . . . . ?
C24 C6 C27 Fe1 -58.1(7) . . . . ?
C24 C6 C27 C8 35.8(7) . . . . ?
C24 C6 C27 C17 -155.6(5) . . . . ?
C26 C6 C27 Fe1 -176.2(4) . . . . ?
C26 C6 C27 C8 -82.4(6) . . . . ?
C26 C6 C27 C17 86.3(6) . . . . ?
C30 C1 C10 Fe2 -123.3(7) . . . . ?
C30 C1 C10 C28 176.4(6) . . . . ?
C30 C1 C10 C33 -1.9(10) . . . . ?
C30 C1 C22 Fe2 122.5(6) . . . . ?
C30 C1 C22 C23 -176.7(6) . . . . ?
C30 C1 C22 C34 1.1(10) . . . . ?
C33 C10 C28 Fe2 -123.0(6) . . . . ?
C33 C10 C28 C23 177.8(5) . . . . ?
C33 C10 C28 C37 -0.2(10) . . . . ?
C34 C22 C23 Fe2 122.6(6) . . . . ?
C34 C22 C23 C28 -177.1(6) . . . . ?
C34 C22 C23 C36 -1.6(11) . . . . ?
C36 C23 C28 Fe2 124.4(7) . . . . ?
C36 C23 C28 C10 -176.2(6) . . . . ?
C36 C23 C28 C37 1.8(10) . . . . ?
Fe3 C39 C40 C41 -71(2) . . . . ?
Fe3 C39 C40 C47 110(3) . . . . ?
Fe3 C39 C43 C42 52(4) . . . . ?
Fe3 C39 C43 C44 -122(7) . . . . ?
Fe3 C40 C41 C42 -66(3) . . . . ?
Fe3 C40 C41 C46 112(3) . . . . ?
Fe3 C41 C42 C43 -60(4) . . . . ?
Fe3 C41 C42 C45 132(4) . . . . ?
Fe3 C42 C43 C39 -46(3) . . . . ?
Fe3 C42 C43 C44 130(4) . . . . ?
P6 C55 C56 Fe4 -129(3) . . . . ?
P6 C55 C56 C57 170(3) . . . . ?
P7 Fe3 C40 C39 -176(4) . . . . ?
P7 Fe3 C40 C41 -62(6) . . . . ?
P7 Fe3 C40 C47 78(7) . . . . ?
P7 P6 C55 Fe4 163.6(18) . . . . ?
P7 P6 C55 C54 56(5) . . . . ?
P7 P6 C55 C56 -120(3) . . . . ?
P8 Fe3 C40 C39 84(5) . . . . ?
P8 Fe3 C40 C41 -163(5) . . . . ?
P8 Fe3 C40 C47 -22(6) . . . . ?
P9 Fe3 C40 C39 43(7) . . . . ?
P9 Fe3 C40 C41 156(5) . . . . ?
P9 Fe3 C40 C47 -63(8) . . . . ?
P9 P6 C55 Fe4 -88(3) . . . . ?
P9 P6 C55 C54 164(4) . . . . ?
P9 P6 C55 C56 -12(3) . . . . ?
P10 Fe3 C40 C39 137(5) . . . . ?
P10 Fe3 C40 C41 -110(5) . . . . ?
P10 Fe3 C40 C47 31(6) . . . . ?
C38 P6 C55 Fe4 40(3) . . . . ?
C38 P6 C55 C54 -68(5) . . . . ?
C38 P6 C55 C56 116(3) . . . . ?
C39 Fe3 C40 C41 113(7) . . . . ?
C39 Fe3 C40 C47 -106(9) . . . . ?
C39 C40 C41 Fe3 70(2) . . . . ?
C39 C40 C41 C42 4(2) . . . . ?
C39 C40 C41 C46 -178(2) . . . . ?
C40 C39 C43 Fe3 -57(2) . . . . ?
C40 C39 C43 C42 -5(5) . . . . ?
C40 C39 C43 C44 -179(6) . . . . ?
C40 C41 C42 Fe3 53(2) . . . . ?
C40 C41 C42 C43 -7(4) . . . . ?
C40 C41 C42 C45 -175(3) . . . . ?
C41 Fe3 C40 C39 -113(7) . . . . ?
C41 Fe3 C40 C47 141(9) . . . . ?
C41 C42 C43 Fe3 53(3) . . . . ?
C41 C42 C43 C39 7(6) . . . . ?
C41 C42 C43 C44 -177(4) . . . . ?
C42 Fe3 C40 C39 -77(5) . . . . ?
C42 Fe3 C40 C41 36(5) . . . . ?
C42 Fe3 C40 C47 177(8) . . . . ?
C43 Fe3 C40 C39 -39(4) . . . . ?
C43 Fe3 C40 C41 74(5) . . . . ?
C43 Fe3 C40 C47 -145(8) . . . . ?
C43 C39 C40 Fe3 71(3) . . . . ?
C43 C39 C40 C41 0(2) . . . . ?
C43 C39 C40 C47 -179(3) . . . . ?
C45 C42 C43 Fe3 -144(7) . . . . ?
C45 C42 C43 C39 170(6) . . . . ?
C45 C42 C43 C44 -14(9) . . . . ?
C46 C41 C42 Fe3 -124(5) . . . . ?
C46 C41 C42 C43 176(4) . . . . ?
C46 C41 C42 C45 8(7) . . . . ?
C47 C40 C41 Fe3 -112(4) . . . . ?
C47 C40 C41 C42 -177(4) . . . . ?
C47 C40 C41 C46 1(4) . . . . ?
C48 C39 C40 Fe3 -112(4) . . . . ?
C48 C39 C40 C41 177(3) . . . . ?
C48 C39 C40 C47 -3(4) . . . . ?
C48 C39 C43 Fe3 126(3) . . . . ?
C48 C39 C43 C42 178(4) . . . . ?
C48 C39 C43 C44 4(8) . . . . ?
Fe4 C53 C54 C49 130(3) . . . . ?
Fe4 C53 C54 C55 -63.0(18) . . . . ?
Fe4 C53 C57 C56 60(3) . . . . ?
Fe4 C53 C57 C68 -126(3) . . . . ?
Fe4 C54 C55 P6 131(5) . . . . ?
Fe4 C54 C55 C56 -54(2) . . . . ?
Fe4 C55 C56 C57 -61(3) . . . . ?
Fe4 C56 C57 C53 -57(2) . . . . ?
Fe4 C56 C57 C68 130(4) . . . . ?
Fe4 C57 C68 C65 -53(4) . . . . ?
Fe4 C57 C68 C66 -174(3) . . . . ?
Fe4 C57 C68 C74 70(4) . . . . ?
Fe4 C58 C59 C60 -59.3(18) . . . . ?
Fe4 C58 C62 C61 63(3) . . . . ?
Fe4 C58 C69 C67 -180(3) . . . . ?
Fe4 C58 C69 C70 -62(5) . . . . ?
Fe4 C58 C69 C73 57(5) . . . . ?
Fe4 C59 C60 C61 -65(2) . . . . ?
Fe4 C60 C61 C62 -54(3) . . . . ?
Fe4 C60 C61 C63 133(4) . . . . ?
Fe4 C61 C62 C58 -63(3) . . . . ?
Fe4 C61 C63 C64 -84(4) . . . . ?
Fe4 C61 C63 C71 160(3) . . . . ?
Fe4 C61 C63 C72 38(6) . . . . ?
C49 C54 C55 P6 -7(6) . . . . ?
C49 C54 C55 Fe4 -137(3) . . . . ?
C49 C54 C55 C56 169(4) . . . . ?
C50 C49 C54 Fe4 -66(4) . . . . ?
C50 C49 C54 C53 -153(3) . . . . ?
C50 C49 C54 C55 43(5) . . . . ?
C51 C49 C54 Fe4 53(4) . . . . ?
C51 C49 C54 C53 -35(4) . . . . ?
C51 C49 C54 C55 161(3) . . . . ?
C52 C49 C54 Fe4 171(3) . . . . ?
C52 C49 C54 C53 83(4) . . . . ?
C52 C49 C54 C55 -81(4) . . . . ?
C53 C54 C55 P6 -173(5) . . . . ?
C53 C54 C55 Fe4 56.6(16) . . . . ?
C53 C54 C55 C56 3(2) . . . . ?
C53 C57 C68 C65 33(5) . . . . ?
C53 C57 C68 C66 -88(4) . . . . ?
C53 C57 C68 C74 156(4) . . . . ?
C54 C53 C57 Fe4 -66(2) . . . . ?
C54 C53 C57 C56 -6(4) . . . . ?
C54 C53 C57 C68 168(3) . . . . ?
C54 C55 C56 Fe4 54(2) . . . . ?
C54 C55 C56 C57 -7(4) . . . . ?
C55 C56 C57 Fe4 65(3) . . . . ?
C55 C56 C57 C53 8(4) . . . . ?
C55 C56 C57 C68 -166(4) . . . . ?
C56 C57 C68 C65 -154(4) . . . . ?
C56 C57 C68 C66 85(5) . . . . ?
C56 C57 C68 C74 -31(6) . . . . ?
C57 C53 C54 Fe4 65(2) . . . . ?
C57 C53 C54 C49 -165(4) . . . . ?
C57 C53 C54 C55 2(2) . . . . ?
C58 C59 C60 Fe4 62.5(19) . . . . ?
C58 C59 C60 C61 -3(2) . . . . ?
C59 C58 C62 Fe4 -55(2) . . . . ?
C59 C58 C62 C61 9(4) . . . . ?
C59 C58 C69 C67 -91(4) . . . . ?
C59 C58 C69 C70 27(5) . . . . ?
C59 C58 C69 C73 146(4) . . . . ?
C59 C60 C61 Fe4 62(2) . . . . ?
C59 C60 C61 C62 8(4) . . . . ?
C59 C60 C61 C63 -164(4) . . . . ?
C60 C61 C62 Fe4 53(3) . . . . ?
C60 C61 C62 C58 -10(4) . . . . ?
C60 C61 C63 C64 -174(4) . . . . ?
C60 C61 C63 C71 70(5) . . . . ?
C60 C61 C63 C72 -51(6) . . . . ?
C62 C58 C59 Fe4 56(2) . . . . ?
C62 C58 C59 C60 -4(2) . . . . ?
C62 C58 C69 C67 82(5) . . . . ?
C62 C58 C69 C70 -160(4) . . . . ?
C62 C58 C69 C73 -41(5) . . . . ?
C62 C61 C63 C64 15(6) . . . . ?
C62 C61 C63 C71 -100(5) . . . . ?
C62 C61 C63 C72 138(5) . . . . ?
C63 C61 C62 Fe4 -135(5) . . . . ?
C63 C61 C62 C58 162(4) . . . . ?
C69 C58 C59 Fe4 -131(4) . . . . ?
C69 C58 C59 C60 170(4) . . . . ?
C69 C58 C62 Fe4 132(4) . . . . ?
C69 C58 C62 C61 -164(4) . . . . ?

_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 2.290
_oxdiff_exptl_absorpt_empirical_full_min 0.458
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.737(5)
2 0.263(5)
# start Validation Reply Form
_vrf_PLAT090_mw654_1             
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       5.12 Note  
RESPONSE: The poor data/parameter ratio is a result of the
extensive disorder of the whole molecule.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_mw442
_database_code_depnum_ccdc_archive 'CCDC 2481359'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2025-08-19 deposited with the CCDC.	2026-01-18 downloaded from the CCDC.
;
_audit_creation_date             2024-06-05
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H39 Fe P5, 0.5[C6H14]'
_chemical_formula_sum            'C27 H46 Fe P5'
_chemical_formula_weight         581.34
_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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   9.13670(10)
_cell_length_b                   13.2398(2)
_cell_length_c                   13.7436(2)
_cell_angle_alpha                77.0440(10)
_cell_angle_beta                 71.8410(10)
_cell_angle_gamma                84.4000(10)
_cell_volume                     1538.83(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13542
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      73.2180
_cell_measurement_theta_min      3.4050
_shelx_estimated_absorpt_T_max   0.424
_shelx_estimated_absorpt_T_min   0.155
_exptl_absorpt_coefficient_mu    6.480
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.59a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             618
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 0 -3 0.1169
-1 8 -2 0.1116
6 2 2 0.3156
0 -8 2 0.0848
-6 -4 -3 0.1295
-1 -1 -9 0.0589
6 4 2 0.3252
0 0 8 0.0688

_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19533
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.606
_diffrn_reflns_theta_min         3.427
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     56.00  90.00   0.50    0.05    --   60.52-125.00 120.00   68
  2  ω     21.00  53.00   0.50    0.05    --   60.52-125.00 120.00   64
  3  ω     51.00 107.00   0.50    0.05    --   78.50-125.00  90.00  112
  4  ω     19.00  89.00   0.50    0.05    --   60.52-125.00  30.00  140
  5  ω     46.00 108.00   0.50    0.05    --   78.50-125.00 -30.00  124
  6  ω     42.00 107.00   0.50    0.05    --   78.50-125.00   0.00  130
  7  ω     40.00  87.00   0.50    0.05    --   78.50-125.00 -60.00   94
  8  ω     83.00 108.00   0.50    0.05    --   78.50-125.00-150.00   50
  9  ω     36.00  74.00   0.50    0.05    --   78.50-125.00-150.00   76
 10  ω     41.00 107.00   0.50    0.05    --   78.50-125.00-120.00  132
 11  ω     39.00  64.00   0.50    0.05    --   78.50 -98.00  42.00   50
 12  ω     36.00  61.00   0.50    0.05    --   74.02 -98.00  42.00   50
 13  ω     23.00  48.00   0.50    0.05    --   60.52 -98.00  42.00   50
 14  ω     35.00 108.00   0.50    0.05    --   78.50-125.00 150.00  146
 15  ω     40.00  89.00   0.50    0.05    --   78.50 -95.00   0.00   98
 16  ω     12.00  40.00   0.50    0.05    --   60.52 -30.00-120.00   56
 17  ω     63.00 108.00   0.50    0.05    --   60.52  30.00-150.00   90
 18  ω     67.00 107.00   0.50    0.05    --   60.52  30.00  60.00   80
 19  ω     47.00 122.00   0.50    0.05    --   78.50  15.00  90.00  150
 20  ω     49.00 126.00   0.50    0.05    --   78.50  15.00   0.00  154
 21  ω   -117.00 -79.00   0.50    0.05    --  -75.71 -30.00-180.00   76
 22  ω   -110.00 -62.00   0.50    0.05    --  -61.43 -30.00-150.00   96
 23  ω   -110.00 -63.00   0.50    0.05    --  -61.43 -30.00  90.00   94
 24  ω   -125.00 -79.00   0.50    0.05    --  -75.71 -30.00  90.00   92
 25  ω   -119.00 -83.00   0.50    0.05    --  -75.71-125.00 120.00   72
 26  ω   -110.00 -36.00   0.50    0.05    --  -75.11   0.00 -90.00  148
 27  ω   -101.00 -33.00   0.50    0.05    --  -75.11 125.00-180.00  136
 28  ω   -104.00 -36.00   0.50    0.05    --  -75.11 125.00  30.00  136
 29  ω    -88.00 -63.00   0.50    0.05    --  -75.71  98.00 149.00   50
 30  ω    -85.00 -60.00   0.50    0.05    --  -75.11  98.00 149.00   50
 31  ω    -71.00 -21.00   0.50    0.05    --  -61.43  98.00 149.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_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                5789
_reflns_number_total             6019
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.42.59a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.59a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.59a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         6019
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      1.102
_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)+(0.0435P)²+0.5317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0776
_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:
 C4(H4)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C1A(H1AA,
 H1AB,H1AC), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C),
 C23(H23A,H23B,H23C)
;
_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 0.43710(3) 0.72564(2) 0.80418(2) 0.01505(7) Uani 1 1 d . . . . .
P1 P 0.68228(4) 0.74137(3) 0.58916(3) 0.01603(9) Uani 1 1 d . . . . .
P2 P 0.46420(4) 0.66646(3) 0.65320(3) 0.01854(9) Uani 1 1 d . . . . .
P3 P 0.68206(4) 0.78933(3) 0.72824(3) 0.01921(10) Uani 1 1 d . . . . .
P4 P 0.66243(5) 0.63916(4) 0.82983(3) 0.02438(10) Uani 1 1 d . . . . .
P5 P 0.51432(5) 0.55710(3) 0.78011(3) 0.02415(10) Uani 1 1 d . . . . .
C1 C 0.88940(17) 0.65876(12) 0.41734(12) 0.0184(3) Uani 1 1 d . . . . .
C2 C 0.98831(17) 0.75129(13) 0.51147(13) 0.0192(3) Uani 1 1 d . . . . .
H2 H 1.008265 0.775667 0.565927 0.023 Uiso 1 1 calc R U . . .
C3 C 0.30119(18) 0.85818(13) 0.81906(13) 0.0206(3) Uani 1 1 d . . . . .
C4 C 0.86607(17) 0.67613(12) 0.52634(12) 0.0179(3) Uani 1 1 d . . . . .
H4 H 0.882712 0.609530 0.573521 0.021 Uiso 1 1 calc R U . . .
C5 C 0.31400(19) 0.72689(13) 0.95973(13) 0.0222(3) Uani 1 1 d . . . . .
C6 C 1.06487(17) 0.77859(12) 0.40916(13) 0.0185(3) Uani 1 1 d . . . . .
C7 C 0.36604(18) 0.82789(13) 0.90445(13) 0.0211(3) Uani 1 1 d . . . . .
C8 C 0.21519(19) 0.69566(13) 0.91038(13) 0.0233(3) Uani 1 1 d . . . . .
C9 C 1.00376(18) 0.72037(13) 0.35189(13) 0.0202(3) Uani 1 1 d . . . . .
H9 H 1.040079 0.725444 0.278289 0.024 Uiso 1 1 calc R U . . .
C10 C 0.6593(2) 0.85580(13) 0.49274(13) 0.0231(3) Uani 1 1 d . . . . .
H10A H 0.638225 0.834572 0.434640 0.035 Uiso 1 1 calc R U . . .
H10B H 0.754073 0.895131 0.466276 0.035 Uiso 1 1 calc R U . . .
H10C H 0.573128 0.899366 0.525332 0.035 Uiso 1 1 calc R U . . .
C11 C 0.80334(18) 0.58144(13) 0.39071(13) 0.0213(3) Uani 1 1 d . . . . .
C12 C 1.19358(19) 0.85475(13) 0.35652(13) 0.0228(3) Uani 1 1 d . . . . .
C13 C 0.20689(18) 0.77589(14) 0.82439(13) 0.0220(3) Uani 1 1 d . . . . .
C14 C 0.9040(2) 0.54460(15) 0.29200(15) 0.0295(4) Uani 1 1 d . . . . .
H14A H 0.925103 0.603630 0.232555 0.044 Uiso 1 1 calc R U . . .
H14B H 0.849785 0.492067 0.277460 0.044 Uiso 1 1 calc R U . . .
H14C H 1.001413 0.514580 0.302963 0.044 Uiso 1 1 calc R U . . .
C15 C 0.65447(19) 0.63284(14) 0.36892(14) 0.0261(4) Uani 1 1 d . . . . .
H15A H 0.585332 0.652836 0.432530 0.039 Uiso 1 1 calc R U . . .
H15B H 0.603218 0.583681 0.347533 0.039 Uiso 1 1 calc R U . . .
H15C H 0.680404 0.694631 0.312858 0.039 Uiso 1 1 calc R U . . .
C16 C 0.7610(2) 0.48734(13) 0.48134(15) 0.0265(4) Uani 1 1 d . . . . .
H16A H 0.854766 0.455647 0.497013 0.040 Uiso 1 1 calc R U . . .
H16B H 0.710425 0.436562 0.461569 0.040 Uiso 1 1 calc R U . . .
H16C H 0.690840 0.509670 0.543354 0.040 Uiso 1 1 calc R U . . .
C17 C 0.3181(2) 0.95963(15) 0.74288(16) 0.0365(5) Uani 1 1 d . . . . .
H17A H 0.417658 0.988586 0.733046 0.055 Uiso 1 1 calc R U . . .
H17B H 0.234764 1.007818 0.769947 0.055 Uiso 1 1 calc R U . . .
H17C H 0.313054 0.949027 0.675705 0.055 Uiso 1 1 calc R U . . .
C18 C 0.4651(2) 0.89285(16) 0.93364(17) 0.0345(4) Uani 1 1 d . . . . .
H18A H 0.557008 0.852204 0.943065 0.052 Uiso 1 1 calc R U . . .
H18B H 0.406722 0.914435 0.999035 0.052 Uiso 1 1 calc R U . . .
H18C H 0.496142 0.954341 0.877880 0.052 Uiso 1 1 calc R U . . .
C19 C 0.1074(2) 0.77697(19) 0.75550(15) 0.0368(5) Uani 1 1 d . . . . .
H19A H 0.153813 0.820116 0.686437 0.055 Uiso 1 1 calc R U . . .
H19B H 0.004670 0.805432 0.786955 0.055 Uiso 1 1 calc R U . . .
H19C H 0.098585 0.706072 0.748102 0.055 Uiso 1 1 calc R U . . .
C1A C 0.3482(3) 0.66705(18) 1.05652(15) 0.0394(5) Uani 1 1 d . . . . .
H1AA H 0.360329 0.593148 1.054359 0.059 Uiso 1 1 calc R U . . .
H1AB H 0.263103 0.677441 1.118065 0.059 Uiso 1 1 calc R U . . .
H1AC H 0.443666 0.691330 1.060619 0.059 Uiso 1 1 calc R U . . .
C20 C 1.3376(2) 0.79741(18) 0.30059(19) 0.0434(5) Uani 1 1 d . . . . .
H20A H 1.367577 0.741467 0.351494 0.065 Uiso 1 1 calc R U . . .
H20B H 1.421877 0.845940 0.267073 0.065 Uiso 1 1 calc R U . . .
H20C H 1.315797 0.768049 0.247325 0.065 Uiso 1 1 calc R U . . .
C21 C 1.2318(2) 0.90263(18) 0.43675(16) 0.0382(5) Uani 1 1 d . . . . .
H21A H 1.139563 0.937978 0.474758 0.057 Uiso 1 1 calc R U . . .
H21B H 1.313421 0.952733 0.400700 0.057 Uiso 1 1 calc R U . . .
H21C H 1.266941 0.847890 0.486224 0.057 Uiso 1 1 calc R U . . .
C22 C 0.1284(2) 0.59673(16) 0.94804(17) 0.0396(5) Uani 1 1 d . . . . .
H22A H 0.108424 0.576927 0.888869 0.059 Uiso 1 1 calc R U . . .
H22B H 0.030228 0.607054 1.000556 0.059 Uiso 1 1 calc R U . . .
H22C H 0.189744 0.541652 0.979264 0.059 Uiso 1 1 calc R U . . .
C23 C 1.1432(3) 0.93995(18) 0.2775(2) 0.0483(6) Uani 1 1 d . . . . .
H23A H 1.121889 0.909244 0.224967 0.072 Uiso 1 1 calc R U . . .
H23B H 1.225598 0.989783 0.243124 0.072 Uiso 1 1 calc R U . . .
H23C H 1.049866 0.975602 0.313747 0.072 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 P2 2.3135(5) . ?
Fe1 P3 2.3081(4) . ?
Fe1 P4 2.3420(5) . ?
Fe1 P5 2.3377(5) . ?
Fe1 C3 2.0593(16) . ?
Fe1 C5 2.0853(16) . ?
Fe1 C7 2.0641(16) . ?
Fe1 C8 2.1098(16) . ?
Fe1 C13 2.0951(16) . ?
P1 P2 2.1517(5) . ?
P1 P3 2.1445(6) . ?
P1 C4 1.8598(16) . ?
P1 C10 1.8185(17) . ?
P2 P5 2.1412(6) . ?
P3 P4 2.1456(6) . ?
P4 P5 2.1621(6) . ?
C1 C4 1.513(2) . ?
C1 C9 1.348(2) . ?
C1 C11 1.518(2) . ?
C2 H2 0.9500 . ?
C2 C4 1.504(2) . ?
C2 C6 1.344(2) . ?
C3 C7 1.437(2) . ?
C3 C13 1.429(2) . ?
C3 C17 1.494(2) . ?
C4 H4 1.0000 . ?
C5 C7 1.426(2) . ?
C5 C8 1.423(2) . ?
C5 C1A 1.494(2) . ?
C6 C9 1.468(2) . ?
C6 C12 1.516(2) . ?
C7 C18 1.501(2) . ?
C8 C13 1.417(2) . ?
C8 C22 1.502(2) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C14 1.535(2) . ?
C11 C15 1.544(2) . ?
C11 C16 1.533(2) . ?
C12 C20 1.528(3) . ?
C12 C21 1.529(2) . ?
C12 C23 1.524(3) . ?
C13 C19 1.501(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
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 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
P2 Fe1 P4 93.630(17) . . ?
P2 Fe1 P5 54.816(16) . . ?
P3 Fe1 P2 88.158(16) . . ?
P3 Fe1 P4 54.950(16) . . ?
P3 Fe1 P5 94.117(17) . . ?
P5 Fe1 P4 55.035(17) . . ?
C3 Fe1 P2 114.86(5) . . ?
C3 Fe1 P3 102.85(5) . . ?
C3 Fe1 P4 144.40(5) . . ?
C3 Fe1 P5 160.15(5) . . ?
C3 Fe1 C5 67.97(7) . . ?
C3 Fe1 C7 40.79(6) . . ?
C3 Fe1 C8 67.22(6) . . ?
C3 Fe1 C13 40.24(7) . . ?
C5 Fe1 P2 148.92(5) . . ?
C5 Fe1 P3 122.22(5) . . ?
C5 Fe1 P4 98.85(5) . . ?
C5 Fe1 P5 111.37(5) . . ?
C5 Fe1 C8 39.66(7) . . ?
C5 Fe1 C13 66.89(6) . . ?
C7 Fe1 P2 155.47(5) . . ?
C7 Fe1 P3 94.72(5) . . ?
C7 Fe1 P4 107.96(5) . . ?
C7 Fe1 P5 148.63(5) . . ?
C7 Fe1 C5 40.21(7) . . ?
C7 Fe1 C8 67.00(6) . . ?
C7 Fe1 C13 67.44(6) . . ?
C8 Fe1 P2 110.66(5) . . ?
C8 Fe1 P3 160.95(5) . . ?
C8 Fe1 P4 123.83(5) . . ?
C8 Fe1 P5 99.15(5) . . ?
C13 Fe1 P2 94.95(5) . . ?
C13 Fe1 P3 139.73(5) . . ?
C13 Fe1 P4 163.19(5) . . ?
C13 Fe1 P5 120.24(5) . . ?
C13 Fe1 C8 39.39(7) . . ?
P3 P1 P2 96.89(2) . . ?
C4 P1 P2 123.79(5) . . ?
C4 P1 P3 113.50(5) . . ?
C10 P1 P2 107.33(6) . . ?
C10 P1 P3 108.66(6) . . ?
C10 P1 C4 105.88(8) . . ?
P1 P2 Fe1 87.132(18) . . ?
P5 P2 Fe1 63.167(17) . . ?
P5 P2 P1 98.30(2) . . ?
P1 P3 Fe1 87.441(18) . . ?
P1 P3 P4 97.93(2) . . ?
P4 P3 Fe1 63.329(17) . . ?
P3 P4 Fe1 61.720(16) . . ?
P3 P4 P5 104.28(2) . . ?
P5 P4 Fe1 62.380(17) . . ?
P2 P5 Fe1 62.018(16) . . ?
P2 P5 P4 104.15(2) . . ?
P4 P5 Fe1 62.584(17) . . ?
C4 C1 C11 125.02(14) . . ?
C9 C1 C4 107.14(14) . . ?
C9 C1 C11 127.77(15) . . ?
C4 C2 H2 125.3 . . ?
C6 C2 H2 125.3 . . ?
C6 C2 C4 109.40(14) . . ?
C7 C3 Fe1 69.78(9) . . ?
C7 C3 C17 127.03(16) . . ?
C13 C3 Fe1 71.23(9) . . ?
C13 C3 C7 107.32(14) . . ?
C13 C3 C17 125.50(16) . . ?
C17 C3 Fe1 127.64(12) . . ?
P1 C4 H4 110.2 . . ?
C1 C4 P1 117.24(11) . . ?
C1 C4 H4 110.2 . . ?
C2 C4 P1 104.50(10) . . ?
C2 C4 C1 103.92(12) . . ?
C2 C4 H4 110.2 . . ?
C7 C5 Fe1 69.09(9) . . ?
C7 C5 C1A 126.24(17) . . ?
C8 C5 Fe1 71.10(9) . . ?
C8 C5 C7 107.89(15) . . ?
C8 C5 C1A 125.75(17) . . ?
C1A C5 Fe1 128.35(13) . . ?
C2 C6 C9 108.25(14) . . ?
C2 C6 C12 128.40(15) . . ?
C9 C6 C12 123.35(14) . . ?
C3 C7 Fe1 69.42(9) . . ?
C3 C7 C18 126.12(16) . . ?
C5 C7 Fe1 70.70(9) . . ?
C5 C7 C3 108.01(14) . . ?
C5 C7 C18 125.81(16) . . ?
C18 C7 Fe1 127.59(12) . . ?
C5 C8 Fe1 69.24(9) . . ?
C5 C8 C22 125.04(17) . . ?
C13 C8 Fe1 69.75(9) . . ?
C13 C8 C5 108.40(14) . . ?
C13 C8 C22 126.47(17) . . ?
C22 C8 Fe1 129.40(13) . . ?
C1 C9 C6 111.19(14) . . ?
C1 C9 H9 124.4 . . ?
C6 C9 H9 124.4 . . ?
P1 C10 H10A 109.5 . . ?
P1 C10 H10B 109.5 . . ?
P1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C1 C11 C14 110.00(13) . . ?
C1 C11 C15 110.15(13) . . ?
C1 C11 C16 110.44(14) . . ?
C14 C11 C15 108.09(14) . . ?
C16 C11 C14 109.04(14) . . ?
C16 C11 C15 109.07(14) . . ?
C6 C12 C20 108.94(14) . . ?
C6 C12 C21 111.02(14) . . ?
C6 C12 C23 108.78(14) . . ?
C20 C12 C21 108.52(16) . . ?
C23 C12 C20 109.91(18) . . ?
C23 C12 C21 109.66(17) . . ?
C3 C13 Fe1 68.53(9) . . ?
C3 C13 C19 125.94(17) . . ?
C8 C13 Fe1 70.87(9) . . ?
C8 C13 C3 108.36(14) . . ?
C8 C13 C19 125.57(17) . . ?
C19 C13 Fe1 129.48(12) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C3 C17 H17A 109.5 . . ?
C3 C17 H17B 109.5 . . ?
C3 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 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C5 C1A H1AA 109.5 . . ?
C5 C1A H1AB 109.5 . . ?
C5 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C12 C20 H20A 109.5 . . ?
C12 C20 H20B 109.5 . . ?
C12 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C12 C21 H21A 109.5 . . ?
C12 C21 H21B 109.5 . . ?
C12 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C8 C22 H22A 109.5 . . ?
C8 C22 H22B 109.5 . . ?
C8 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C12 C23 H23A 109.5 . . ?
C12 C23 H23B 109.5 . . ?
C12 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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 C3 C7 C5 -60.44(11) . . . . ?
Fe1 C3 C7 C18 122.19(17) . . . . ?
Fe1 C3 C13 C8 59.89(11) . . . . ?
Fe1 C3 C13 C19 -123.97(17) . . . . ?
Fe1 C5 C7 C3 59.64(11) . . . . ?
Fe1 C5 C7 C18 -122.98(17) . . . . ?
Fe1 C5 C8 C13 -58.92(11) . . . . ?
Fe1 C5 C8 C22 124.28(17) . . . . ?
Fe1 C8 C13 C3 -58.45(11) . . . . ?
Fe1 C8 C13 C19 125.40(17) . . . . ?
P2 P1 C4 C1 75.22(13) . . . . ?
P2 P1 C4 C2 -170.41(8) . . . . ?
P3 P1 C4 C1 -168.14(10) . . . . ?
P3 P1 C4 C2 -53.76(11) . . . . ?
C2 C6 C9 C1 0.83(19) . . . . ?
C2 C6 C12 C20 119.1(2) . . . . ?
C2 C6 C12 C21 -0.3(3) . . . . ?
C2 C6 C12 C23 -121.1(2) . . . . ?
C4 C1 C9 C6 1.29(18) . . . . ?
C4 C1 C11 C14 -151.36(15) . . . . ?
C4 C1 C11 C15 89.59(19) . . . . ?
C4 C1 C11 C16 -30.9(2) . . . . ?
C4 C2 C6 C9 -2.59(18) . . . . ?
C4 C2 C6 C12 177.84(15) . . . . ?
C5 C8 C13 Fe1 58.60(11) . . . . ?
C5 C8 C13 C3 0.16(18) . . . . ?
C5 C8 C13 C19 -175.99(16) . . . . ?
C6 C2 C4 P1 -120.18(13) . . . . ?
C6 C2 C4 C1 3.27(17) . . . . ?
C7 C3 C13 Fe1 -60.77(11) . . . . ?
C7 C3 C13 C8 -0.88(18) . . . . ?
C7 C3 C13 C19 175.26(16) . . . . ?
C7 C5 C8 Fe1 59.55(11) . . . . ?
C7 C5 C8 C13 0.63(18) . . . . ?
C7 C5 C8 C22 -176.17(16) . . . . ?
C8 C5 C7 Fe1 -60.81(11) . . . . ?
C8 C5 C7 C3 -1.17(18) . . . . ?
C8 C5 C7 C18 176.21(16) . . . . ?
C9 C1 C4 P1 112.01(13) . . . . ?
C9 C1 C4 C2 -2.69(17) . . . . ?
C9 C1 C11 C14 25.2(2) . . . . ?
C9 C1 C11 C15 -93.9(2) . . . . ?
C9 C1 C11 C16 145.58(17) . . . . ?
C9 C6 C12 C20 -60.4(2) . . . . ?
C9 C6 C12 C21 -179.84(16) . . . . ?
C9 C6 C12 C23 59.4(2) . . . . ?
C10 P1 C4 C1 -49.04(14) . . . . ?
C10 P1 C4 C2 65.34(12) . . . . ?
C11 C1 C4 P1 -70.86(19) . . . . ?
C11 C1 C4 C2 174.44(14) . . . . ?
C11 C1 C9 C6 -175.73(15) . . . . ?
C12 C6 C9 C1 -179.58(15) . . . . ?
C13 C3 C7 Fe1 61.70(11) . . . . ?
C13 C3 C7 C5 1.26(18) . . . . ?
C13 C3 C7 C18 -176.11(16) . . . . ?
C17 C3 C7 Fe1 -122.51(17) . . . . ?
C17 C3 C7 C5 177.05(16) . . . . ?
C17 C3 C7 C18 -0.3(3) . . . . ?
C17 C3 C13 Fe1 123.36(17) . . . . ?
C17 C3 C13 C8 -176.75(16) . . . . ?
C17 C3 C13 C19 -0.6(3) . . . . ?
C1A C5 C7 Fe1 122.93(18) . . . . ?
C1A C5 C7 C3 -177.43(16) . . . . ?
C1A C5 C7 C18 0.0(3) . . . . ?
C1A C5 C8 Fe1 -124.17(18) . . . . ?
C1A C5 C8 C13 176.91(16) . . . . ?
C1A C5 C8 C22 0.1(3) . . . . ?
C22 C8 C13 Fe1 -124.65(18) . . . . ?
C22 C8 C13 C3 176.91(16) . . . . ?
C22 C8 C13 C19 0.8(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 51 electrons were 
found in a volume of 248Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.5[C6H14] per formula unit 
which account for 50 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 248.4 51.4 '1 C6H14'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 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_mw487
_database_code_depnum_ccdc_archive 'CCDC 2481361'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2025-08-19 deposited with the CCDC.	2026-01-18 downloaded from the CCDC.
;
_audit_creation_date             2024-06-05
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H31 Fe P5'
_chemical_formula_sum            'C20 H31 Fe P5'
_chemical_formula_weight         482.15
_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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   8.6885(3)
_cell_length_b                   8.7404(5)
_cell_length_c                   15.8005(8)
_cell_angle_alpha                87.841(4)
_cell_angle_beta                 85.946(4)
_cell_angle_gamma                76.133(4)
_cell_volume                     1161.75(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5708
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      71.4980
_cell_measurement_theta_min      2.8610
_shelx_estimated_absorpt_T_max   0.785
_shelx_estimated_absorpt_T_min   0.485
_exptl_absorpt_coefficient_mu    8.473
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.59a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             504
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 1 -9 0.0055
-2 -6 0 0.0222
0 -4 6 0.0203
2 0 10 0.0302
-1 3 -8 0.0058
-2 2 7 0.0129
5 4 4 0.0575
-1 -4 -8 0.0132
1 0 -1 0.0504

_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13935
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.626
_diffrn_reflns_theta_min         2.804
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     30.00  56.00   0.50    0.29    --   62.92 -95.00 -30.00   52
  2  ω     29.00  58.00   0.50    0.29    --   62.92 -95.00  30.00   58
  3  ω     25.00  64.00   0.50    0.29    --   62.92 -95.00-120.00   78
  4  ω     27.00  62.00   0.50    0.29    --   62.92 -95.00-180.00   70
  5  ω    -90.00 -26.00   0.50    0.29    --  -63.82   0.00-180.00  128
  6  ω    -98.00 -28.00   0.50    0.29    --  -63.82   0.00 -60.00  140
  7  ω   -109.00 -36.00   0.50    0.29    --  -63.82 -15.00 -90.00  146
  8  ω    -59.00 -32.00   0.50    0.29    --  -63.82 -15.00 120.00   54
  9  ω   -106.00 -64.00   0.50    0.29    --  -63.82 -15.00 120.00   84
 10  ω    -89.00 -36.00   0.50    0.29    --  -63.82 125.00  30.00  106
 11  ω    -83.00 -56.00   0.50    0.29    --  -63.82 -15.00  60.00   54
 12  ω     36.00  77.00   0.50    0.29    --   73.03 -95.00-180.00   82
 13  ω    -99.00 -37.00   0.50    0.29    --  -73.46 125.00-120.00  124
 14  ω   -100.00 -74.00   0.50    0.29    --  -73.46 125.00 -90.00   52
 15  ω    -87.00 -59.00   0.50    0.29    --  -73.46 125.00  30.00   56
 16  ω    -64.00 -38.00   0.50    0.29    --  -73.46 125.00 -90.00   52
 17  ω     34.00  98.00   0.50    0.29    --   75.56-125.00 -90.00  128
 18  ω   -103.00 -40.00   0.50    0.29    --  -76.65 125.00  60.00  126
 19  ω   -100.00 -35.00   0.50    0.29    --  -76.65 125.00  90.00  130
 20  ω   -119.00 -48.00   0.50    0.29    --  -76.65 -15.00   0.00  142
 21  ω   -121.00 -59.00   0.50    0.29    --  -76.65 -15.00 -60.00  124
 22  ω   -110.00 -47.00   0.50    0.29    --  -76.65 -15.00  60.00  126
 23  ω   -108.00 -61.00   0.50    0.29    --  -78.07 129.00 -36.99   94
 24  ω    -79.00 -52.00   0.50    0.29    --  -78.07 143.00 -14.60   54
 25  ω   -124.00 -42.00   0.50    0.29    --  -78.07 153.00-167.48  164
 26  ω   -116.00 -83.00   0.50    0.29    --  -78.07 143.00 -14.60   66
 27  ω   -107.00 -48.00   0.50    0.29    --  -78.07 128.00 -78.00  118
 28  ω    -72.00 -36.00   0.50    0.29    --  -78.07 137.00 133.66   72
 29  ω   -113.00 -81.00   0.50    0.29    --  -78.07 137.00 133.66   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_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                3795
_reflns_number_total             4490
_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 1.171.42.59a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.59a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.59a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.057
_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)+(0.0680P)²+0.3302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1149
_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:
 C6(H6)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,
 H18B,H18C), C19(H19A,H19B,H19C), C1A(H1AA,H1AB,H1AC)
;
_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 0.80407(5) 0.17975(5) 0.69279(3) 0.02847(14) Uani 1 1 d . . . . .
P11 P 0.55319(8) 0.45534(8) 0.77697(4) 0.02958(17) Uani 1 1 d . . . . .
P1 P 0.80735(9) 0.40944(9) 0.76015(5) 0.03262(18) Uani 1 1 d . . . . .
P2 P 0.85954(10) 0.19628(10) 0.83435(5) 0.0392(2) Uani 1 1 d . . . . .
P3 P 0.53218(9) 0.24023(10) 0.72256(5) 0.0398(2) Uani 1 1 d . . . . .
P4 P 0.67453(11) 0.08115(10) 0.80887(5) 0.0434(2) Uani 1 1 d . . . . .
C1 C 1.0313(3) 0.0590(3) 0.64380(17) 0.0332(6) Uani 1 1 d . . . . .
C2 C 0.3387(3) 0.7681(3) 0.91693(17) 0.0304(6) Uani 1 1 d . . . . .
C3 C 0.9202(4) -0.0340(4) 0.63570(19) 0.0369(7) Uani 1 1 d . . . . .
C4 C 0.4811(3) 0.6668(3) 0.90736(16) 0.0287(6) Uani 1 1 d . . . . .
C5 C 0.2127(3) 0.6852(3) 0.90391(17) 0.0312(6) Uani 1 1 d . . . . .
C6 C 0.4571(3) 0.5088(3) 0.88322(17) 0.0284(6) Uani 1 1 d . . . . .
H6 H 0.501268 0.425896 0.926209 0.034 Uiso 1 1 calc R U . . .
C7 C 0.9797(4) 0.2043(4) 0.59891(18) 0.0362(7) Uani 1 1 d . . . . .
C8 C 0.2790(3) 0.5342(3) 0.88412(18) 0.0312(6) Uani 1 1 d . . . . .
C9 C 0.3031(4) 0.9391(3) 0.93839(19) 0.0363(7) Uani 1 1 d . . . . .
H9A H 0.249356 0.954148 0.995175 0.054 Uiso 1 1 calc R U . . .
H9B H 0.234103 1.001284 0.896739 0.054 Uiso 1 1 calc R U . . .
H9C H 0.402488 0.973719 0.937296 0.054 Uiso 1 1 calc R U . . .
C10 C 0.6426(3) 0.6938(3) 0.91736(19) 0.0333(6) Uani 1 1 d . . . . .
H10A H 0.693045 0.709806 0.861325 0.050 Uiso 1 1 calc R U . . .
H10B H 0.707935 0.601912 0.945857 0.050 Uiso 1 1 calc R U . . .
H10C H 0.632640 0.787502 0.951456 0.050 Uiso 1 1 calc R U . . .
C11 C 0.8336(4) 0.2030(4) 0.56311(19) 0.0433(8) Uani 1 1 d . . . . .
C12 C 0.7978(4) 0.0545(4) 0.58550(19) 0.0440(8) Uani 1 1 d . . . . .
C13 C 0.1979(4) 0.4054(4) 0.8680(2) 0.0399(7) Uani 1 1 d . . . . .
H13A H 0.088762 0.432828 0.893233 0.060 Uiso 1 1 calc R U . . .
H13B H 0.255810 0.306278 0.893530 0.060 Uiso 1 1 calc R U . . .
H13C H 0.196189 0.393179 0.806696 0.060 Uiso 1 1 calc R U . . .
C14 C 0.0397(3) 0.7634(4) 0.9160(2) 0.0415(7) Uani 1 1 d . . . . .
H14A H 0.013659 0.793096 0.975396 0.062 Uiso 1 1 calc R U . . .
H14B H -0.023362 0.690431 0.901017 0.062 Uiso 1 1 calc R U . . .
H14C H 0.015498 0.858074 0.879366 0.062 Uiso 1 1 calc R U . . .
C15 C 0.4690(4) 0.6184(4) 0.7066(2) 0.0482(8) Uani 1 1 d . . . . .
H15A H 0.490009 0.715783 0.726528 0.072 Uiso 1 1 calc R U . . .
H15B H 0.354004 0.629740 0.706338 0.072 Uiso 1 1 calc R U . . .
H15C H 0.517393 0.597564 0.649002 0.072 Uiso 1 1 calc R U . . .
C16 C 1.1830(4) 0.0095(4) 0.6886(2) 0.0451(8) Uani 1 1 d . . . . .
H16A H 1.209582 0.102707 0.710572 0.068 Uiso 1 1 calc R U . . .
H16B H 1.269011 -0.043326 0.648609 0.068 Uiso 1 1 calc R U . . .
H16C H 1.169303 -0.063106 0.735743 0.068 Uiso 1 1 calc R U . . .
C17 C 1.0690(4) 0.3316(4) 0.5882(2) 0.0500(9) Uani 1 1 d . . . . .
H17A H 0.993557 0.434414 0.584045 0.075 Uiso 1 1 calc R U . . .
H17B H 1.139189 0.314152 0.536355 0.075 Uiso 1 1 calc R U . . .
H17C H 1.132642 0.329545 0.637223 0.075 Uiso 1 1 calc R U . . .
C18 C 0.9319(5) -0.1981(4) 0.6702(2) 0.0555(10) Uani 1 1 d . . . . .
H18A H 0.997163 -0.215946 0.719379 0.083 Uiso 1 1 calc R U . . .
H18B H 0.980930 -0.273966 0.626273 0.083 Uiso 1 1 calc R U . . .
H18C H 0.825373 -0.211635 0.687492 0.083 Uiso 1 1 calc R U . . .
C19 C 0.7393(5) 0.3298(5) 0.5076(2) 0.0666(12) Uani 1 1 d . . . . .
H19A H 0.626126 0.331753 0.516772 0.100 Uiso 1 1 calc R U . . .
H19B H 0.773677 0.308168 0.447966 0.100 Uiso 1 1 calc R U . . .
H19C H 0.756664 0.432251 0.522009 0.100 Uiso 1 1 calc R U . . .
C1A C 0.6599(4) -0.0019(5) 0.5578(2) 0.0654(12) Uani 1 1 d . . . . .
H1AA H 0.627948 -0.072271 0.601785 0.098 Uiso 1 1 calc R U . . .
H1AB H 0.690800 -0.058965 0.504750 0.098 Uiso 1 1 calc R U . . .
H1AC H 0.570757 0.088762 0.548899 0.098 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 P1 2.3144(8) . ?
Fe1 P2 2.3379(8) . ?
Fe1 P3 2.3117(9) . ?
Fe1 P4 2.3297(9) . ?
Fe1 C1 2.111(3) . ?
Fe1 C3 2.102(3) . ?
Fe1 C7 2.095(3) . ?
Fe1 C11 2.056(3) . ?
Fe1 C12 2.063(3) . ?
P11 P1 2.1467(10) . ?
P11 P3 2.1484(10) . ?
P11 C6 1.846(3) . ?
P11 C15 1.816(3) . ?
P1 P2 2.1347(12) . ?
P2 P4 2.1577(13) . ?
P3 P4 2.1434(13) . ?
C1 C3 1.418(4) . ?
C1 C7 1.421(4) . ?
C1 C16 1.504(4) . ?
C2 C4 1.340(4) . ?
C2 C5 1.480(4) . ?
C2 C9 1.499(4) . ?
C3 C12 1.427(5) . ?
C3 C18 1.497(4) . ?
C4 C6 1.512(4) . ?
C4 C10 1.498(4) . ?
C5 C8 1.346(4) . ?
C5 C14 1.497(4) . ?
C6 H6 1.0000 . ?
C6 C8 1.509(4) . ?
C7 C11 1.428(4) . ?
C7 C17 1.500(4) . ?
C8 C13 1.502(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.432(5) . ?
C11 C19 1.504(5) . ?
C12 C1A 1.498(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
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 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 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
P1 Fe1 P2 54.62(3) . . ?
P1 Fe1 P4 93.56(3) . . ?
P3 Fe1 P1 87.41(3) . . ?
P3 Fe1 P2 93.62(3) . . ?
P3 Fe1 P4 55.00(3) . . ?
P4 Fe1 P2 55.07(3) . . ?
C1 Fe1 P1 112.85(8) . . ?
C1 Fe1 P2 99.25(8) . . ?
C1 Fe1 P3 159.69(8) . . ?
C1 Fe1 P4 121.72(9) . . ?
C3 Fe1 P1 151.59(9) . . ?
C3 Fe1 P2 114.22(9) . . ?
C3 Fe1 P3 120.65(9) . . ?
C3 Fe1 P4 99.18(9) . . ?
C3 Fe1 C1 39.33(11) . . ?
C7 Fe1 P1 94.27(8) . . ?
C7 Fe1 P2 117.66(9) . . ?
C7 Fe1 P3 142.55(9) . . ?
C7 Fe1 P4 161.11(9) . . ?
C7 Fe1 C1 39.50(11) . . ?
C7 Fe1 C3 66.73(12) . . ?
C11 Fe1 P1 111.87(11) . . ?
C11 Fe1 P2 156.91(11) . . ?
C11 Fe1 P3 105.03(10) . . ?
C11 Fe1 P4 147.83(11) . . ?
C11 Fe1 C1 67.14(12) . . ?
C11 Fe1 C3 67.74(13) . . ?
C11 Fe1 C7 40.24(12) . . ?
C11 Fe1 C12 40.68(14) . . ?
C12 Fe1 P1 152.01(11) . . ?
C12 Fe1 P2 152.34(11) . . ?
C12 Fe1 P3 94.90(9) . . ?
C12 Fe1 P4 110.60(10) . . ?
C12 Fe1 C1 66.71(11) . . ?
C12 Fe1 C3 40.07(13) . . ?
C12 Fe1 C7 67.35(12) . . ?
P1 P11 P3 96.18(4) . . ?
C6 P11 P1 118.68(9) . . ?
C6 P11 P3 118.93(9) . . ?
C15 P11 P1 108.32(12) . . ?
C15 P11 P3 108.39(12) . . ?
C15 P11 C6 105.71(14) . . ?
P11 P1 Fe1 88.11(3) . . ?
P2 P1 Fe1 63.25(3) . . ?
P2 P1 P11 97.31(4) . . ?
P1 P2 Fe1 62.13(3) . . ?
P1 P2 P4 104.07(4) . . ?
P4 P2 Fe1 62.27(3) . . ?
P11 P3 Fe1 88.14(3) . . ?
P4 P3 Fe1 62.92(3) . . ?
P4 P3 P11 97.18(4) . . ?
P2 P4 Fe1 62.66(3) . . ?
P3 P4 Fe1 62.07(3) . . ?
P3 P4 P2 104.03(5) . . ?
C3 C1 Fe1 69.99(16) . . ?
C3 C1 C7 108.8(3) . . ?
C3 C1 C16 125.8(3) . . ?
C7 C1 Fe1 69.63(16) . . ?
C7 C1 C16 125.4(3) . . ?
C16 C1 Fe1 128.7(2) . . ?
C4 C2 C5 109.4(2) . . ?
C4 C2 C9 128.0(3) . . ?
C5 C2 C9 122.6(3) . . ?
C1 C3 Fe1 70.67(16) . . ?
C1 C3 C12 107.5(3) . . ?
C1 C3 C18 126.5(3) . . ?
C12 C3 Fe1 68.50(17) . . ?
C12 C3 C18 125.9(3) . . ?
C18 C3 Fe1 128.1(2) . . ?
C2 C4 C6 108.6(2) . . ?
C2 C4 C10 129.2(3) . . ?
C10 C4 C6 122.2(2) . . ?
C2 C5 C14 122.5(3) . . ?
C8 C5 C2 109.7(2) . . ?
C8 C5 C14 127.8(3) . . ?
P11 C6 H6 110.3 . . ?
C4 C6 P11 110.01(19) . . ?
C4 C6 H6 110.3 . . ?
C8 C6 P11 111.74(18) . . ?
C8 C6 C4 104.0(2) . . ?
C8 C6 H6 110.3 . . ?
C1 C7 Fe1 70.87(17) . . ?
C1 C7 C11 107.9(3) . . ?
C1 C7 C17 125.3(3) . . ?
C11 C7 Fe1 68.40(17) . . ?
C11 C7 C17 126.7(3) . . ?
C17 C7 Fe1 128.5(2) . . ?
C5 C8 C6 108.3(2) . . ?
C5 C8 C13 128.5(3) . . ?
C13 C8 C6 123.2(2) . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 Fe1 71.36(17) . . ?
C7 C11 C12 107.4(3) . . ?
C7 C11 C19 126.5(3) . . ?
C12 C11 Fe1 69.94(17) . . ?
C12 C11 C19 126.0(3) . . ?
C19 C11 Fe1 126.8(2) . . ?
C3 C12 Fe1 71.44(16) . . ?
C3 C12 C11 108.3(3) . . ?
C3 C12 C1A 125.6(4) . . ?
C11 C12 Fe1 69.37(17) . . ?
C11 C12 C1A 126.0(3) . . ?
C1A C12 Fe1 127.0(2) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C14 H14A 109.5 . . ?
C5 C14 H14B 109.5 . . ?
C5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P11 C15 H15A 109.5 . . ?
P11 C15 H15B 109.5 . . ?
P11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C1 C16 H16A 109.5 . . ?
C1 C16 H16B 109.5 . . ?
C1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C7 C17 H17A 109.5 . . ?
C7 C17 H17B 109.5 . . ?
C7 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C3 C18 H18A 109.5 . . ?
C3 C18 H18B 109.5 . . ?
C3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C19 H19A 109.5 . . ?
C11 C19 H19B 109.5 . . ?
C11 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C1A H1AA 109.5 . . ?
C12 C1A H1AB 109.5 . . ?
C12 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 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 C1 C3 C12 58.78(19) . . . . ?
Fe1 C1 C3 C18 -123.6(3) . . . . ?
Fe1 C1 C7 C11 -58.5(2) . . . . ?
Fe1 C1 C7 C17 124.2(3) . . . . ?
Fe1 C3 C12 C11 59.8(2) . . . . ?
Fe1 C3 C12 C1A -122.7(3) . . . . ?
Fe1 C7 C11 C12 -61.0(2) . . . . ?
Fe1 C7 C11 C19 122.4(3) . . . . ?
Fe1 C11 C12 C3 -61.1(2) . . . . ?
Fe1 C11 C12 C1A 121.5(3) . . . . ?
P11 C6 C8 C5 -117.4(2) . . . . ?
P11 C6 C8 C13 64.5(3) . . . . ?
P1 P11 C6 C4 66.1(2) . . . . ?
P1 P11 C6 C8 -179.01(16) . . . . ?
P3 P11 C6 C4 -177.66(15) . . . . ?
P3 P11 C6 C8 -62.7(2) . . . . ?
C1 C3 C12 Fe1 -60.15(19) . . . . ?
C1 C3 C12 C11 -0.3(3) . . . . ?
C1 C3 C12 C1A 177.1(3) . . . . ?
C1 C7 C11 Fe1 60.1(2) . . . . ?
C1 C7 C11 C12 -0.9(3) . . . . ?
C1 C7 C11 C19 -177.5(3) . . . . ?
C2 C4 C6 P11 117.5(2) . . . . ?
C2 C4 C6 C8 -2.3(3) . . . . ?
C2 C5 C8 C6 0.1(3) . . . . ?
C2 C5 C8 C13 178.1(3) . . . . ?
C3 C1 C7 Fe1 59.23(19) . . . . ?
C3 C1 C7 C11 0.7(3) . . . . ?
C3 C1 C7 C17 -176.6(3) . . . . ?
C4 C2 C5 C8 -1.7(3) . . . . ?
C4 C2 C5 C14 175.8(3) . . . . ?
C4 C6 C8 C5 1.2(3) . . . . ?
C4 C6 C8 C13 -176.9(3) . . . . ?
C5 C2 C4 C6 2.4(3) . . . . ?
C5 C2 C4 C10 -177.6(3) . . . . ?
C7 C1 C3 Fe1 -59.0(2) . . . . ?
C7 C1 C3 C12 -0.2(3) . . . . ?
C7 C1 C3 C18 177.4(3) . . . . ?
C7 C11 C12 Fe1 61.9(2) . . . . ?
C7 C11 C12 C3 0.7(3) . . . . ?
C7 C11 C12 C1A -176.7(3) . . . . ?
C9 C2 C4 C6 -178.3(3) . . . . ?
C9 C2 C4 C10 1.7(5) . . . . ?
C9 C2 C5 C8 179.0(3) . . . . ?
C9 C2 C5 C14 -3.5(4) . . . . ?
C10 C4 C6 P11 -62.5(3) . . . . ?
C10 C4 C6 C8 177.8(2) . . . . ?
C14 C5 C8 C6 -177.2(3) . . . . ?
C14 C5 C8 C13 0.8(5) . . . . ?
C15 P11 C6 C4 -55.7(2) . . . . ?
C15 P11 C6 C8 59.3(2) . . . . ?
C16 C1 C3 Fe1 123.9(3) . . . . ?
C16 C1 C3 C12 -177.3(3) . . . . ?
C16 C1 C3 C18 0.3(5) . . . . ?
C16 C1 C7 Fe1 -123.6(3) . . . . ?
C16 C1 C7 C11 177.8(3) . . . . ?
C16 C1 C7 C17 0.6(5) . . . . ?
C17 C7 C11 Fe1 -122.7(3) . . . . ?
C17 C7 C11 C12 176.3(3) . . . . ?
C17 C7 C11 C19 -0.3(5) . . . . ?
C18 C3 C12 Fe1 122.2(3) . . . . ?
C18 C3 C12 C11 -178.0(3) . . . . ?
C18 C3 C12 C1A -0.5(5) . . . . ?
C19 C11 C12 Fe1 -121.5(3) . . . . ?
C19 C11 C12 C3 177.4(3) . . . . ?
C19 C11 C12 C1A 0.0(5) . . . . ?

_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_cr847
_database_code_depnum_ccdc_archive 'CCDC 2481360'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2025-08-19 deposited with the CCDC.	2026-01-18 downloaded from the CCDC.
;
_audit_creation_date             2023-10-12
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H47 Fe P5'
_chemical_formula_sum            'C28 H47 Fe P5'
_chemical_formula_weight         594.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         C28H47P5Fe
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'
P P 0.2955 0.4335 '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                   8.79081(5)
_cell_length_b                   11.63930(8)
_cell_length_c                   30.1311(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.2686(5)
_cell_angle_gamma                90
_cell_volume                     3082.95(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32179
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      74.4470
_cell_measurement_theta_min      2.9180
_shelx_estimated_absorpt_T_max   0.625
_shelx_estimated_absorpt_T_min   0.204
_exptl_absorpt_coefficient_mu    6.481
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.386
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       stick
_exptl_crystal_F_000             1264
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -3 -13 0.0750
-5 -1 -4 0.1085
-1 -4 -17 0.0385
0 -4 -17 0.0661
0 6 -10 0.0504
-5 2 6 0.1289
0 -6 10 0.0536
-3 -4 12 0.1033
-4 5 -1 0.1094
1 6 -11 0.0735
1 -3 18 0.0390
-4 3 -12 0.0753
5 -2 -5 0.2107
1 -1 19 0.0327
1 2 18 0.0305
0 -7 -9 0.0419
0 -7 -9 0.0370
0 7 9 0.0579

_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.5562 -3.2180 -12.7694 -0.5860 -0.7638 0.2707
-5.4724 -1.3717 -4.1718 -0.3870 -0.4991 0.7753
-0.5991 -3.8907 -16.6278 -0.5802 -0.7611 -0.2900
0.2653 -3.8631 -16.7863 -0.5462 -0.7180 -0.4314
-0.1557 6.4493 -10.1705 -0.7940 0.6074 -0.0254
-5.2650 1.8114 5.9970 -0.0809 0.0553 0.9952
0.1077 -6.4368 10.2317 0.7937 -0.6073 0.0345
-3.3022 -4.0300 12.1197 0.5887 -0.4546 0.6684
-4.1384 5.1734 -1.3528 -0.5277 0.3986 0.7501
0.5373 6.2166 -10.9692 -0.7840 0.6007 -0.1564
0.7262 -2.8627 17.9161 0.9882 -0.0250 0.1509
-3.7284 3.2723 -12.0847 -0.8940 0.0198 0.4476
5.4252 -1.6005 -4.5219 0.1445 0.0013 -0.9895
0.8420 -0.5665 19.2743 0.9382 0.2785 0.2055
0.8356 2.4841 18.2327 0.7357 0.6288 0.2517
-0.0966 -6.6832 -9.1105 -0.0748 -0.9535 -0.2920
0.1700 -6.6368 -9.3273 -0.0738 -0.9383 -0.3379
-0.1215 6.6464 9.2894 0.0740 0.9412 0.3296

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            61370
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.352
_diffrn_reflns_theta_min         2.933
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     64.00 111.00   0.50    0.50    --   79.50  22.00  66.20   94
  2  ω     83.00 108.00   0.50    0.50    --   79.50  22.00 -44.90   50
  3  ω     65.00 102.00   0.50    0.50    --   79.50  22.00 -54.22   74
  4  ω     65.00 113.00   0.50    0.50    --   79.50  21.00-137.72   96
  5  ω     54.00  94.00   0.50    0.50    --   62.57  15.00-150.00   80
  6  ω     91.00 116.00   0.50    0.50    --   79.50  51.00 -54.04   50
  7  ω     66.00 102.00   0.50    0.50    --   62.57  15.00   0.00   72
  8  ω     32.00 106.00   0.50    0.50    --   62.57  15.00 -90.00  148
  9  ω     48.00  99.00   0.50    0.50    --   62.57  15.00 -30.00  102
 10  ω     78.00 106.00   0.50    0.50    --   79.50  21.00  21.45   56
 11  ω     59.00 124.00   0.50    0.50    --   79.50  16.00 135.40  130
 12  ω     69.00 106.00   0.50    0.50    --   62.57  15.00 120.00   74
 13  ω     36.00  62.00   0.50    0.50    --   62.57  15.00 120.00   52
 14  ω     53.00  85.00   0.50    0.50    --   79.50   4.00  70.59   64
 15  ω     84.00 112.00   0.50    0.50    --   79.50   3.00 132.25   56
 16  ω     93.00 122.00   0.50    0.50    --   79.50   8.00-110.73   58
 17  ω     49.00  91.00   0.50    0.50    --   79.50  12.00-145.82   84
 18  ω     47.00  85.00   0.50    0.50    --   79.50  11.00 -38.06   76
 19  ω     57.00  83.00   0.50    0.50    --   75.63 -95.00 150.00   52
 20  ω     64.00 116.00   0.50    0.50    --   79.50-140.00 134.57  104
 21  ω     43.00 117.00   0.50    0.50    --   79.50-142.00 100.37  148
 22  ω     39.00  69.00   0.50    0.50    --   79.50-131.00 137.54   60
 23  ω     77.00 106.00   0.50    0.50    --   79.50-131.00 137.54   58
 24  ω     61.00 112.00   0.50    0.50    --   79.50-133.00  52.79  102
 25  ω     52.00  77.00   0.50    0.50    --   79.50-158.00   2.62   50
 26  ω    100.00 126.00   0.50    0.50    --   79.50-158.00   2.62   52
 27  ω     37.00 110.00   0.50    0.50    --   79.50-130.00   2.88  146
 28  ω     38.00  74.00   0.50    0.50    --   79.50-126.00  -7.98   72
 29  ω     22.00  48.00   0.50    0.50    --   62.57-125.00 120.00   52
 30  ω     83.00 109.00   0.50    0.50    --   79.50-126.00  -7.98   52
 31  ω     78.00 104.00   0.50    0.50    --   75.21-125.00-120.00   52
 32  ω     63.00 104.00   0.50    0.50    --   75.21-125.00-150.00   82
 33  ω     79.00 104.00   0.50    0.50    --   75.21-125.00 -90.00   50
 34  ω     50.00 108.00   0.50    0.50    --   79.50-124.00 -60.04  116
 35  ω     44.00  70.00   0.50    0.50    --   79.50-105.00-117.65   52
 36  ω     25.00  66.00   0.50    0.50    --   62.57 -95.00-150.00   82
 37  ω     27.00  68.00   0.50    0.50    --   62.57 -95.00  60.00   82
 38  ω     40.00  91.00   0.50    0.50    --   79.50-112.00 143.19  102
 39  ω     70.00 105.00   0.50    0.50    --   79.50-118.00 165.20   70
 40  ω     40.00  71.00   0.50    0.50    --   62.57 -95.00 144.00   62
 41  ω     37.00  62.00   0.50    0.50    --   75.21 -95.00 144.00   50
 42  ω     38.00  63.00   0.50    0.50    --   75.63 -95.00 144.00   50
 43  ω     26.00  52.00   0.50    0.50    --   62.57 -95.00   0.00   52
 44  ω     44.00  70.00   0.50    0.50    --   75.63 -95.00 -30.00   52
 45  ω     39.00  64.00   0.50    0.50    --   75.63 -95.00   0.00   50
 46  ω     46.00  72.00   0.50    0.50    --   75.63 -95.00-120.00   52
 47  ω     51.00  82.00   0.50    0.50    --   75.21 -95.00-180.00   62
 48  ω     29.00  56.00   0.50    0.50    --   62.57 -95.00 -60.00   54
 49  ω     39.00  69.00   0.50    0.50    --   75.63 -95.00 -60.00   60
 50  ω     45.00  71.00   0.50    0.50    --   75.63 -95.00  30.00   52
 51  ω     34.00  61.00   0.50    0.50    --   79.50 -44.00 112.83   54
 52  ω     45.00  70.00   0.50    0.50    --   79.50 -78.00  95.70   50
 53  ω     47.00  72.00   0.50    0.50    --   79.50 -70.00 130.83   50
 54  ω     42.00  72.00   0.50    0.50    --   79.50 -69.00 176.07   60
 55  ω     42.00  68.00   0.50    0.50    --   79.50 -50.00  28.97   52
 56  ω     36.00  61.00   0.50    0.50    --   79.50 -54.00  -6.12   50
 57  ω     66.00 106.00   0.50    0.50    --   79.50 146.00 137.30   80
 58  ω     84.00 112.00   0.50    0.50    --   79.50  83.00-142.39   56
 59  ω    -65.00 -40.00   0.50    0.50    --  -64.16  95.00-105.00   50
 60  ω    -79.00 -54.00   0.50    0.50    --  -70.24  95.00-105.00   50
 61  ω    -99.00 -26.00   0.50    0.50    --  -70.24 125.00 -60.00  146
 62  ω    -99.00 -27.00   0.50    0.50    --  -70.24 125.00  60.00  144
 63  ω    -98.00 -72.00   0.50    0.50    --  -75.50 117.00  22.72   52
 64  ω   -112.00 -86.00   0.50    0.50    --  -75.50 -68.00  28.83   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0491453000
_diffrn_orient_matrix_UB_12      -0.0509097000
_diffrn_orient_matrix_UB_13      0.0450321000
_diffrn_orient_matrix_UB_21      0.0489584000
_diffrn_orient_matrix_UB_22      0.1203565000
_diffrn_orient_matrix_UB_23      0.0158487000
_diffrn_orient_matrix_UB_31      -0.1609169000
_diffrn_orient_matrix_UB_32      0.0210583000
_diffrn_orient_matrix_UB_33      0.0183111000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5825
_reflns_number_total             6313
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6313
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      1.098
_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)+(0.0468P)²+0.9264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0866
_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
 C00L-C00W \\sim C3-C8
 with sigma of 0.04
 C00H-C00L \\sim C1-C3
 with sigma of 0.02
 C00H-C00R \\sim C1-C4
 with sigma of 0.02
 C00H-C00W \\sim C1-C8
 with sigma of 0.02
 C00R-C00S \\sim C4-C5
 with sigma of 0.04
 C00T-C00X \\sim C00U-C00Y
 with sigma of 0.04
 C00L-C00S \\sim C3-C5
 with sigma of 0.02
 C00L-C00V \\sim C3-C6
 with sigma of 0.02
 C00L-C00R \\sim C3-C4
 with sigma of 0.04
 C00L-C2 \\sim C3-C2A
 with sigma of 0.04
 C00R-C00T \\sim C4-C00U
 with sigma of 0.02
 C00R-C00X \\sim C4-C00Y
 with sigma of 0.02
 C00R-C7 \\sim C4-C7A
 with sigma of 0.04
 C00S-C00V \\sim C5-C6
 with sigma of 0.04
 C00S-C00T \\sim C5-C00U
 with sigma of 0.02
 C00T-C2 \\sim C00U-C2A
 with sigma of 0.04
 C00S-C2 \\sim C5-C2A
 with sigma of 0.02
 C00T-C7 \\sim C00U-C7A
 with sigma of 0.02
 C00L-C00T \\sim C3-C00U
 with sigma of 0.04
 C00R-C00W \\sim C4-C8
 with sigma of 0.04
 C00S-C7 \\sim C5-C7A
 with sigma of 0.04
 Fe01-C00H \\sim Fe01-C1
 with sigma of 0.04
 Fe01-C00L \\sim Fe01-C3
 with sigma of 0.04
 Fe01-C00R \\sim Fe01-C4
 with sigma of 0.04
 Fe01-C00S \\sim Fe01-C5
 with sigma of 0.04
 Fe01-C00T \\sim Fe01-C00U
 with sigma of 0.04
 Fe01-C00V \\sim Fe01-C6
 with sigma of 0.04
 Fe01-C00W \\sim Fe01-C8
 with sigma of 0.04
 Fe01-C00X \\sim Fe01-C00Y
 with sigma of 0.04
 Fe01-C2 \\sim Fe01-C2A
 with sigma of 0.04
 Fe01-C7 \\sim Fe01-C7A
 with sigma of 0.04
 C00H-C00S \\sim C1-C5
 with sigma of 0.04
 C00H-C00T \\sim C1-C00U
 with sigma of 0.04
 C00H-C00V \\sim C1-C6
 with sigma of 0.04
 C00H-C00X \\sim C1-C00Y
 with sigma of 0.04
3. Others
 Sof(C1)=Sof(C3)=Sof(C4)=Sof(C5)=Sof(C00U)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C00Y)=Sof(H4)=Sof(HJ)=Sof(HK)=Sof(C2A)=
 Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=1-FVAR(1)
 Sof(C00H)=Sof(C00L)=Sof(C00R)=Sof(C00S)=Sof(C00T)=Sof(C00V)=Sof(H1)=Sof(HD)=
 Sof(HE)=Sof(C00W)=Sof(H2)=Sof(HF)=Sof(HG)=Sof(C00X)=Sof(H3)=Sof(HH)=Sof(HI)=
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00A(H00A)
4.b Idealised Me refined as rotating group:
 C00F(H00B,H00C,H00D), C00G(H00E,H00F,H00G), C00I(H00H,H00I,H00J), C00J(H00K,
 H00L,H00M), C00K(H00N,H00O,H00P), C00M(H00Q,H00R,H00S), C00N(H00T,H00U,H00V),
 C00O(H00W,H00X,H00Y), C00P(H00Z,H,HA), C00Q(H00,HB,HC), C00V(H1,HD,HE),
 C00W(H2,HF,HG), C00X(H3,HH,HI), C2(H2A,H2B,H2C), C7(H7A,H7B,H7C), C6(H6A,H6B,
 H6C), C8(H8A,H8B,H8C), C00Y(H4,HJ,HK), C2A(H2AA,H2AB,H2AC), C7A(H7AA,H7AB,H7AC)
;
_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
Fe01 Fe 0.60469(3) 0.76301(2) 0.57629(2) 0.03357(8) Uani 1 1 d D . . . .
P002 P 0.84126(5) 0.59131(4) 0.60861(2) 0.03674(11) Uani 1 1 d . . . . .
P003 P 0.69403(6) 0.70313(4) 0.64592(2) 0.04114(12) Uani 1 1 d . . . . .
P004 P 0.73722(6) 0.61328(5) 0.54469(2) 0.04676(13) Uani 1 1 d . . . . .
P005 P 0.47455(5) 0.64521(5) 0.62572(2) 0.04747(13) Uani 1 1 d . . . . .
P006 P 0.50428(6) 0.58054(5) 0.55961(2) 0.05099(14) Uani 1 1 d . . . . .
C007 C 0.72067(18) 0.39332(14) 0.68853(6) 0.0330(3) Uani 1 1 d . . . . .
C008 C 0.86415(18) 0.44295(14) 0.70887(6) 0.0332(3) Uani 1 1 d . . . . .
C009 C 0.73912(19) 0.39524(15) 0.64432(6) 0.0372(4) Uani 1 1 d . . . . .
H009 H 0.664616 0.368903 0.623769 0.045 Uiso 1 1 calc R U . . .
C00A C 0.95858(18) 0.46822(15) 0.67519(6) 0.0351(4) Uani 1 1 d . . . . .
H00A H 1.058049 0.498520 0.679185 0.042 Uiso 1 1 calc R U . . .
C00B C 0.88966(19) 0.44335(15) 0.63101(6) 0.0371(4) Uani 1 1 d . . . . .
C00C C 0.57788(19) 0.34012(15) 0.70957(6) 0.0382(4) Uani 1 1 d . . . . .
C00D C 0.9841(2) 0.36278(17) 0.59991(6) 0.0440(4) Uani 1 1 d . . . . .
C00E C 0.9080(2) 0.47188(16) 0.75689(6) 0.0394(4) Uani 1 1 d . . . . .
C00F C 0.8835(2) 0.37222(19) 0.78948(6) 0.0484(5) Uani 1 1 d . . . . .
H00B H 0.774639 0.355078 0.791489 0.073 Uiso 1 1 calc R U . . .
H00C H 0.922427 0.393899 0.818838 0.073 Uiso 1 1 calc R U . . .
H00D H 0.937900 0.304086 0.778898 0.073 Uiso 1 1 calc R U . . .
C00G C 0.4542(2) 0.32194(19) 0.67408(8) 0.0531(5) Uani 1 1 d . . . . .
H00E H 0.428598 0.395837 0.660371 0.080 Uiso 1 1 calc R U . . .
H00F H 0.363318 0.289267 0.687913 0.080 Uiso 1 1 calc R U . . .
H00G H 0.491941 0.269125 0.651317 0.080 Uiso 1 1 calc R U . . .
C00H C 0.5994(10) 0.8643(8) 0.5201(2) 0.039(2) Uani 0.508(3) 1 d D . P A 1
C00I C 0.6161(2) 0.22089(17) 0.72841(8) 0.0520(5) Uani 1 1 d . . . . .
H00H H 0.649056 0.170338 0.704284 0.078 Uiso 1 1 calc R U . . .
H00I H 0.525658 0.188332 0.742541 0.078 Uiso 1 1 calc R U . . .
H00J H 0.698018 0.227922 0.750417 0.078 Uiso 1 1 calc R U . . .
C00J C 1.1305(3) 0.4203(2) 0.58382(8) 0.0585(6) Uani 1 1 d . . . . .
H00K H 1.105061 0.480909 0.562458 0.088 Uiso 1 1 calc R U . . .
H00L H 1.195416 0.362900 0.569509 0.088 Uiso 1 1 calc R U . . .
H00M H 1.184631 0.453900 0.609184 0.088 Uiso 1 1 calc R U . . .
C00K C 0.5067(2) 0.4150(2) 0.74541(8) 0.0572(5) Uani 1 1 d . . . . .
H00N H 0.579479 0.425301 0.769836 0.086 Uiso 1 1 calc R U . . .
H00O H 0.414571 0.377789 0.756596 0.086 Uiso 1 1 calc R U . . .
H00P H 0.480421 0.490131 0.732841 0.086 Uiso 1 1 calc R U . . .
C00L C 0.4511(10) 0.8647(9) 0.5389(3) 0.0398(19) Uani 0.508(3) 1 d D . P A 1
C00M C 0.8907(3) 0.3227(2) 0.56025(7) 0.0611(6) Uani 1 1 d . . . . .
H00Q H 0.802723 0.278707 0.570649 0.092 Uiso 1 1 calc R U . . .
H00R H 0.953641 0.273961 0.541210 0.092 Uiso 1 1 calc R U . . .
H00S H 0.855436 0.389585 0.543337 0.092 Uiso 1 1 calc R U . . .
C00N C 1.0303(3) 0.25690(18) 0.62757(8) 0.0521(5) Uani 1 1 d . . . . .
H00T H 1.101108 0.280367 0.651104 0.078 Uiso 1 1 calc R U . . .
H00U H 1.079783 0.200383 0.608324 0.078 Uiso 1 1 calc R U . . .
H00V H 0.939490 0.222634 0.640870 0.078 Uiso 1 1 calc R U . . .
C00O C 0.8213(3) 0.57930(19) 0.77200(8) 0.0599(6) Uani 1 1 d . . . . .
H00W H 0.849254 0.644523 0.753152 0.090 Uiso 1 1 calc R U . . .
H00X H 0.847754 0.596556 0.802924 0.090 Uiso 1 1 calc R U . . .
H00Y H 0.711669 0.565415 0.769573 0.090 Uiso 1 1 calc R U . . .
C00P C 1.0160(2) 0.6769(2) 0.60664(9) 0.0605(6) Uani 1 1 d . . . . .
H00Z H 0.989946 0.758097 0.602587 0.091 Uiso 1 1 calc R U . . .
H H 1.078815 0.651003 0.581798 0.091 Uiso 1 1 calc R U . . .
HA H 1.072587 0.667350 0.634493 0.091 Uiso 1 1 calc R U . . .
C00Q C 1.0780(2) 0.5013(3) 0.75980(7) 0.0635(6) Uani 1 1 d . . . . .
H00 H 1.138011 0.435585 0.749478 0.095 Uiso 1 1 calc R U . . .
HB H 1.105236 0.518706 0.790646 0.095 Uiso 1 1 calc R U . . .
HC H 1.099377 0.568215 0.741118 0.095 Uiso 1 1 calc R U . . .
C00R C 0.7024(5) 0.9127(5) 0.5510(3) 0.0378(13) Uani 0.508(3) 1 d D . P A 1
C00S C 0.4623(8) 0.9137(6) 0.5814(2) 0.0370(12) Uani 0.508(3) 1 d D . P A 1
C00T C 0.6179(10) 0.9435(5) 0.5895(2) 0.0356(12) Uani 0.508(3) 1 d D . P A 1
C00V C 0.3080(6) 0.8253(4) 0.5163(2) 0.0701(16) Uani 0.508(3) 1 d D . P A 1
H1 H 0.329190 0.756262 0.498812 0.105 Uiso 0.508(3) 1 calc R U P A 1
HD H 0.270261 0.886245 0.496684 0.105 Uiso 0.508(3) 1 calc R U P A 1
HE H 0.230874 0.807782 0.538704 0.105 Uiso 0.508(3) 1 calc R U P A 1
C00W C 0.6324(8) 0.8266(4) 0.47336(14) 0.0732(19) Uani 0.508(3) 1 d D . P A 1
H2 H 0.742633 0.820952 0.469230 0.110 Uiso 0.508(3) 1 calc R U P A 1
HF H 0.590296 0.882782 0.452433 0.110 Uiso 0.508(3) 1 calc R U P A 1
HG H 0.585676 0.751349 0.467963 0.110 Uiso 0.508(3) 1 calc R U P A 1
C00X C 0.8680(5) 0.9385(4) 0.5442(2) 0.0720(18) Uani 0.508(3) 1 d D . P A 1
H3 H 0.920227 0.940173 0.572978 0.108 Uiso 0.508(3) 1 calc R U P A 1
HH H 0.878595 1.013280 0.529610 0.108 Uiso 0.508(3) 1 calc R U P A 1
HI H 0.913153 0.878716 0.525502 0.108 Uiso 0.508(3) 1 calc R U P A 1
C2 C 0.3325(6) 0.9374(4) 0.61247(18) 0.0662(15) Uani 0.508(3) 1 d D . P A 1
H2A H 0.251652 0.880756 0.607510 0.099 Uiso 0.508(3) 1 calc R U P A 1
H2B H 0.292634 1.014709 0.606889 0.099 Uiso 0.508(3) 1 calc R U P A 1
H2C H 0.368530 0.932127 0.643228 0.099 Uiso 0.508(3) 1 calc R U P A 1
C7 C 0.6777(7) 1.0030(4) 0.63015(15) 0.0653(15) Uani 0.508(3) 1 d D . P A 1
H7A H 0.614747 0.982681 0.655732 0.098 Uiso 0.508(3) 1 calc R U P A 1
H7B H 0.674489 1.086370 0.625601 0.098 Uiso 0.508(3) 1 calc R U P A 1
H7C H 0.782905 0.978941 0.635665 0.098 Uiso 0.508(3) 1 calc R U P A 1
C1 C 0.5459(11) 0.8508(9) 0.5184(3) 0.0376(17) Uani 0.492(3) 1 d D . P A 2
C3 C 0.4470(8) 0.8766(9) 0.5543(3) 0.043(2) Uani 0.492(3) 1 d D . P A 2
C4 C 0.6955(8) 0.8825(5) 0.5312(3) 0.0349(11) Uani 0.492(3) 1 d D . P A 2
C5 C 0.5357(14) 0.9250(5) 0.58929(17) 0.0453(16) Uani 0.492(3) 1 d D . P A 2
C00U C 0.6891(9) 0.9292(4) 0.5744(3) 0.0398(13) Uani 0.492(3) 1 d D . P A 2
C6 C 0.2767(5) 0.8589(5) 0.5531(3) 0.081(2) Uani 0.492(3) 1 d D . P A 2
H6A H 0.227664 0.926731 0.540118 0.122 Uiso 0.492(3) 1 calc R U P A 2
H6B H 0.239130 0.847139 0.583313 0.122 Uiso 0.492(3) 1 calc R U P A 2
H6C H 0.252821 0.791217 0.534976 0.122 Uiso 0.492(3) 1 calc R U P A 2
C8 C 0.5050(7) 0.7999(4) 0.47407(16) 0.0644(15) Uani 0.492(3) 1 d D . P A 2
H8A H 0.416115 0.749760 0.477318 0.097 Uiso 0.492(3) 1 calc R U P A 2
H8B H 0.590973 0.754954 0.462914 0.097 Uiso 0.492(3) 1 calc R U P A 2
H8C H 0.481122 0.861692 0.453082 0.097 Uiso 0.492(3) 1 calc R U P A 2
C00Y C 0.8362(5) 0.8760(4) 0.5033(2) 0.0657(15) Uani 0.492(3) 1 d D . P A 2
H4 H 0.829926 0.808847 0.483732 0.099 Uiso 0.492(3) 1 calc R U P A 2
HJ H 0.925762 0.869004 0.522582 0.099 Uiso 0.492(3) 1 calc R U P A 2
HK H 0.844744 0.945826 0.485301 0.099 Uiso 0.492(3) 1 calc R U P A 2
C2A C 0.4745(10) 0.9692(5) 0.63246(18) 0.092(3) Uani 0.492(3) 1 d D . P A 2
H2AA H 0.386348 0.923089 0.641248 0.138 Uiso 0.492(3) 1 calc R U P A 2
H2AB H 0.443580 1.049599 0.628920 0.138 Uiso 0.492(3) 1 calc R U P A 2
H2AC H 0.553548 0.963811 0.655403 0.138 Uiso 0.492(3) 1 calc R U P A 2
C7A C 0.8193(7) 0.9813(4) 0.6005(2) 0.084(2) Uani 0.492(3) 1 d D . P A 2
H7AA H 0.806005 0.964808 0.632158 0.126 Uiso 0.492(3) 1 calc R U P A 2
H7AB H 0.820794 1.064619 0.595905 0.126 Uiso 0.492(3) 1 calc R U P A 2
H7AC H 0.915619 0.948163 0.590393 0.126 Uiso 0.492(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 P004 2.3047(6) . ?
Fe01 P005 2.3287(5) . ?
Fe01 C00H 2.064(8) . ?
Fe01 C00L 2.117(9) . ?
Fe01 C00R 2.088(5) . ?
Fe01 C00S 2.160(6) . ?
Fe01 C00T 2.141(6) . ?
Fe01 C1 2.085(9) . ?
Fe01 C3 2.024(10) . ?
Fe01 C4 2.104(5) . ?
Fe01 C5 2.019(5) . ?
Fe01 C00U 2.073(5) . ?
P002 P003 2.1557(7) . ?
P002 P004 2.1435(7) . ?
P002 C00B 1.8973(18) . ?
P002 C00P 1.832(2) . ?
P003 P005 2.1299(7) . ?
P004 P006 2.1329(8) . ?
P005 P006 2.1465(9) . ?
C007 C008 1.514(2) . ?
C007 C009 1.343(2) . ?
C007 C00C 1.539(2) . ?
C008 C00A 1.347(2) . ?
C008 C00E 1.533(2) . ?
C009 H009 0.9500 . ?
C009 C00B 1.494(2) . ?
C00A H00A 0.9500 . ?
C00A C00B 1.489(2) . ?
C00B C00D 1.567(3) . ?
C00C C00G 1.536(3) . ?
C00C C00I 1.536(2) . ?
C00C C00K 1.524(3) . ?
C00D C00J 1.531(3) . ?
C00D C00M 1.520(3) . ?
C00D C00N 1.541(3) . ?
C00E C00F 1.535(3) . ?
C00E C00O 1.534(3) . ?
C00E C00Q 1.535(3) . ?
C00F H00B 0.9800 . ?
C00F H00C 0.9800 . ?
C00F H00D 0.9800 . ?
C00G H00E 0.9800 . ?
C00G H00F 0.9800 . ?
C00G H00G 0.9800 . ?
C00H C00L 1.424(9) . ?
C00H C00R 1.415(8) . ?
C00H C00W 1.504(7) . ?
C00I H00H 0.9800 . ?
C00I H00I 0.9800 . ?
C00I H00J 0.9800 . ?
C00J H00K 0.9800 . ?
C00J H00L 0.9800 . ?
C00J H00M 0.9800 . ?
C00K H00N 0.9800 . ?
C00K H00O 0.9800 . ?
C00K H00P 0.9800 . ?
C00L C00S 1.406(8) . ?
C00L C00V 1.499(8) . ?
C00M H00Q 0.9800 . ?
C00M H00R 0.9800 . ?
C00M H00S 0.9800 . ?
C00N H00T 0.9800 . ?
C00N H00U 0.9800 . ?
C00N H00V 0.9800 . ?
C00O H00W 0.9800 . ?
C00O H00X 0.9800 . ?
C00O H00Y 0.9800 . ?
C00P H00Z 0.9800 . ?
C00P H 0.9800 . ?
C00P HA 0.9800 . ?
C00Q H00 0.9800 . ?
C00Q HB 0.9800 . ?
C00Q HC 0.9800 . ?
C00R C00T 1.426(7) . ?
C00R C00X 1.501(6) . ?
C00S C00T 1.430(6) . ?
C00S C2 1.505(7) . ?
C00T C7 1.500(7) . ?
C00V H1 0.9800 . ?
C00V HD 0.9800 . ?
C00V HE 0.9800 . ?
C00W H2 0.9800 . ?
C00W HF 0.9800 . ?
C00W HG 0.9800 . ?
C00X H3 0.9800 . ?
C00X HH 0.9800 . ?
C00X HI 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C1 C3 1.424(10) . ?
C1 C4 1.418(7) . ?
C1 C8 1.503(8) . ?
C3 C5 1.423(9) . ?
C3 C6 1.512(7) . ?
C4 C00U 1.412(7) . ?
C4 C00Y 1.501(7) . ?
C5 C00U 1.424(8) . ?
C5 C2A 1.501(7) . ?
C00U C7A 1.512(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C00Y H4 0.9800 . ?
C00Y HJ 0.9800 . ?
C00Y HK 0.9800 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 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
P004 Fe01 P005 94.00(2) . . ?
C00H Fe01 P004 95.9(2) . . ?
C00H Fe01 P005 148.4(3) . . ?
C00H Fe01 C00L 39.8(3) . . ?
C00H Fe01 C00R 39.8(2) . . ?
C00H Fe01 C00S 65.4(3) . . ?
C00H Fe01 C00T 66.0(3) . . ?
C00L Fe01 P004 121.7(3) . . ?
C00L Fe01 P005 110.8(3) . . ?
C00L Fe01 C00S 38.4(2) . . ?
C00L Fe01 C00T 65.4(3) . . ?
C00R Fe01 P004 105.7(2) . . ?
C00R Fe01 P005 158.2(3) . . ?
C00R Fe01 C00L 66.5(3) . . ?
C00R Fe01 C00S 65.68(19) . . ?
C00R Fe01 C00T 39.38(19) . . ?
C00S Fe01 P004 159.6(2) . . ?
C00S Fe01 P005 98.37(16) . . ?
C00T Fe01 P004 142.3(2) . . ?
C00T Fe01 P005 119.0(2) . . ?
C00T Fe01 C00S 38.84(18) . . ?
C1 Fe01 P004 98.5(3) . . ?
C1 Fe01 P005 134.7(2) . . ?
C1 Fe01 C4 39.6(2) . . ?
C3 Fe01 P004 134.9(3) . . ?
C3 Fe01 P005 104.8(2) . . ?
C3 Fe01 C1 40.5(3) . . ?
C3 Fe01 C4 67.6(3) . . ?
C3 Fe01 C00U 68.0(3) . . ?
C4 Fe01 P004 92.25(17) . . ?
C4 Fe01 P005 172.35(17) . . ?
C5 Fe01 P004 159.9(2) . . ?
C5 Fe01 P005 106.1(2) . . ?
C5 Fe01 C1 68.4(3) . . ?
C5 Fe01 C3 41.2(3) . . ?
C5 Fe01 C4 67.9(2) . . ?
C5 Fe01 C00U 40.7(2) . . ?
C00U Fe01 P004 120.8(3) . . ?
C00U Fe01 P005 138.1(3) . . ?
C00U Fe01 C1 66.9(3) . . ?
C00U Fe01 C4 39.5(2) . . ?
P004 P002 P003 98.16(3) . . ?
C00B P002 P003 119.78(6) . . ?
C00B P002 P004 121.46(6) . . ?
C00P P002 P003 101.19(9) . . ?
C00P P002 P004 105.09(9) . . ?
C00P P002 C00B 108.57(9) . . ?
P002 P003 Fe01 84.96(2) . . ?
P005 P003 Fe01 62.537(19) . . ?
P005 P003 P002 101.84(3) . . ?
P002 P004 Fe01 86.18(2) . . ?
P006 P004 Fe01 63.92(2) . . ?
P006 P004 P002 101.26(3) . . ?
P003 P005 Fe01 63.215(19) . . ?
P003 P005 P006 105.20(3) . . ?
P006 P005 Fe01 63.30(2) . . ?
P004 P006 Fe01 61.59(2) . . ?
P004 P006 P005 104.73(3) . . ?
P005 P006 Fe01 62.13(2) . . ?
C008 C007 C00C 131.76(15) . . ?
C009 C007 C008 106.91(14) . . ?
C009 C007 C00C 121.20(15) . . ?
C007 C008 C00E 132.16(15) . . ?
C00A C008 C007 107.07(15) . . ?
C00A C008 C00E 120.67(15) . . ?
C007 C009 H009 123.7 . . ?
C007 C009 C00B 112.58(15) . . ?
C00B C009 H009 123.7 . . ?
C008 C00A H00A 123.8 . . ?
C008 C00A C00B 112.45(14) . . ?
C00B C00A H00A 123.8 . . ?
C009 C00B P002 103.79(12) . . ?
C009 C00B C00D 114.14(15) . . ?
C00A C00B P002 103.37(12) . . ?
C00A C00B C009 100.96(14) . . ?
C00A C00B C00D 115.90(14) . . ?
C00D C00B P002 116.69(12) . . ?
C00G C00C C007 110.14(15) . . ?
C00G C00C C00I 106.60(16) . . ?
C00I C00C C007 109.77(15) . . ?
C00K C00C C007 113.57(15) . . ?
C00K C00C C00G 106.30(16) . . ?
C00K C00C C00I 110.17(18) . . ?
C00J C00D C00B 112.10(17) . . ?
C00J C00D C00N 107.52(17) . . ?
C00M C00D C00B 111.59(16) . . ?
C00M C00D C00J 109.70(18) . . ?
C00M C00D C00N 108.65(18) . . ?
C00N C00D C00B 107.11(15) . . ?
C008 C00E C00F 113.71(15) . . ?
C008 C00E C00O 109.63(16) . . ?
C008 C00E C00Q 110.07(15) . . ?
C00O C00E C00F 110.77(17) . . ?
C00O C00E C00Q 106.64(19) . . ?
C00Q C00E C00F 105.74(17) . . ?
C00E C00F H00B 109.5 . . ?
C00E C00F H00C 109.5 . . ?
C00E C00F H00D 109.5 . . ?
H00B C00F H00C 109.5 . . ?
H00B C00F H00D 109.5 . . ?
H00C C00F H00D 109.5 . . ?
C00C C00G H00E 109.5 . . ?
C00C C00G H00F 109.5 . . ?
C00C C00G H00G 109.5 . . ?
H00E C00G H00F 109.5 . . ?
H00E C00G H00G 109.5 . . ?
H00F C00G H00G 109.5 . . ?
C00L C00H Fe01 72.1(5) . . ?
C00L C00H C00W 123.7(8) . . ?
C00R C00H Fe01 71.0(3) . . ?
C00R C00H C00L 108.7(5) . . ?
C00R C00H C00W 127.4(8) . . ?
C00W C00H Fe01 126.7(5) . . ?
C00C C00I H00H 109.5 . . ?
C00C C00I H00I 109.5 . . ?
C00C C00I H00J 109.5 . . ?
H00H C00I H00I 109.5 . . ?
H00H C00I H00J 109.5 . . ?
H00I C00I H00J 109.5 . . ?
C00D C00J H00K 109.5 . . ?
C00D C00J H00L 109.5 . . ?
C00D C00J H00M 109.5 . . ?
H00K C00J H00L 109.5 . . ?
H00K C00J H00M 109.5 . . ?
H00L C00J H00M 109.5 . . ?
C00C C00K H00N 109.5 . . ?
C00C C00K H00O 109.5 . . ?
C00C C00K H00P 109.5 . . ?
H00N C00K H00O 109.5 . . ?
H00N C00K H00P 109.5 . . ?
H00O C00K H00P 109.5 . . ?
C00H C00L Fe01 68.1(5) . . ?
C00H C00L C00V 125.9(8) . . ?
C00S C00L Fe01 72.5(4) . . ?
C00S C00L C00H 107.7(6) . . ?
C00S C00L C00V 126.3(9) . . ?
C00V C00L Fe01 127.0(7) . . ?
C00D C00M H00Q 109.5 . . ?
C00D C00M H00R 109.5 . . ?
C00D C00M H00S 109.5 . . ?
H00Q C00M H00R 109.5 . . ?
H00Q C00M H00S 109.5 . . ?
H00R C00M H00S 109.5 . . ?
C00D C00N H00T 109.5 . . ?
C00D C00N H00U 109.5 . . ?
C00D C00N H00V 109.5 . . ?
H00T C00N H00U 109.5 . . ?
H00T C00N H00V 109.5 . . ?
H00U C00N H00V 109.5 . . ?
C00E C00O H00W 109.5 . . ?
C00E C00O H00X 109.5 . . ?
C00E C00O H00Y 109.5 . . ?
H00W C00O H00X 109.5 . . ?
H00W C00O H00Y 109.5 . . ?
H00X C00O H00Y 109.5 . . ?
P002 C00P H00Z 109.5 . . ?
P002 C00P H 109.5 . . ?
P002 C00P HA 109.5 . . ?
H00Z C00P H 109.5 . . ?
H00Z C00P HA 109.5 . . ?
H C00P HA 109.5 . . ?
C00E C00Q H00 109.5 . . ?
C00E C00Q HB 109.5 . . ?
C00E C00Q HC 109.5 . . ?
H00 C00Q HB 109.5 . . ?
H00 C00Q HC 109.5 . . ?
HB C00Q HC 109.5 . . ?
C00H C00R Fe01 69.2(4) . . ?
C00H C00R C00T 107.6(4) . . ?
C00H C00R C00X 127.4(8) . . ?
C00T C00R Fe01 72.3(3) . . ?
C00T C00R C00X 124.8(9) . . ?
C00X C00R Fe01 128.1(3) . . ?
C00L C00S Fe01 69.2(5) . . ?
C00L C00S C00T 108.5(7) . . ?
C00L C00S C2 126.2(8) . . ?
C00T C00S Fe01 69.9(4) . . ?
C00T C00S C2 125.2(8) . . ?
C2 C00S Fe01 129.4(4) . . ?
C00R C00T Fe01 68.3(3) . . ?
C00R C00T C00S 107.6(6) . . ?
C00R C00T C7 126.7(8) . . ?
C00S C00T Fe01 71.3(4) . . ?
C00S C00T C7 125.6(8) . . ?
C7 C00T Fe01 128.6(3) . . ?
C00L C00V H1 109.5 . . ?
C00L C00V HD 109.5 . . ?
C00L C00V HE 109.5 . . ?
H1 C00V HD 109.5 . . ?
H1 C00V HE 109.5 . . ?
HD C00V HE 109.5 . . ?
C00H C00W H2 109.5 . . ?
C00H C00W HF 109.5 . . ?
C00H C00W HG 109.5 . . ?
H2 C00W HF 109.5 . . ?
H2 C00W HG 109.5 . . ?
HF C00W HG 109.5 . . ?
C00R C00X H3 109.5 . . ?
C00R C00X HH 109.5 . . ?
C00R C00X HI 109.5 . . ?
H3 C00X HH 109.5 . . ?
H3 C00X HI 109.5 . . ?
HH C00X HI 109.5 . . ?
C00S C2 H2A 109.5 . . ?
C00S C2 H2B 109.5 . . ?
C00S C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C00T C7 H7A 109.5 . . ?
C00T C7 H7B 109.5 . . ?
C00T C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C1 Fe01 67.5(5) . . ?
C3 C1 C8 128.0(8) . . ?
C4 C1 Fe01 70.9(4) . . ?
C4 C1 C3 107.8(6) . . ?
C4 C1 C8 124.2(9) . . ?
C8 C1 Fe01 127.4(6) . . ?
C1 C3 Fe01 72.0(5) . . ?
C1 C3 C6 124.0(9) . . ?
C5 C3 Fe01 69.2(4) . . ?
C5 C3 C1 108.2(5) . . ?
C5 C3 C6 127.7(10) . . ?
C6 C3 Fe01 126.5(6) . . ?
C1 C4 Fe01 69.5(5) . . ?
C1 C4 C00Y 126.8(8) . . ?
C00U C4 Fe01 69.0(3) . . ?
C00U C4 C1 108.1(7) . . ?
C00U C4 C00Y 124.9(8) . . ?
C00Y C4 Fe01 130.1(4) . . ?
C3 C5 Fe01 69.6(5) . . ?
C3 C5 C00U 107.3(5) . . ?
C3 C5 C2A 125.4(10) . . ?
C00U C5 Fe01 71.7(3) . . ?
C00U C5 C2A 127.2(10) . . ?
C2A C5 Fe01 126.7(4) . . ?
C4 C00U Fe01 71.4(3) . . ?
C4 C00U C5 108.6(5) . . ?
C4 C00U C7A 126.9(9) . . ?
C5 C00U Fe01 67.6(3) . . ?
C5 C00U C7A 124.5(9) . . ?
C7A C00U Fe01 129.1(3) . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 C8 H8A 109.5 . . ?
C1 C8 H8B 109.5 . . ?
C1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C00Y H4 109.5 . . ?
C4 C00Y HJ 109.5 . . ?
C4 C00Y HK 109.5 . . ?
H4 C00Y HJ 109.5 . . ?
H4 C00Y HK 109.5 . . ?
HJ C00Y HK 109.5 . . ?
C5 C2A H2AA 109.5 . . ?
C5 C2A H2AB 109.5 . . ?
C5 C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C00U C7A H7AA 109.5 . . ?
C00U C7A H7AB 109.5 . . ?
C00U C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 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
Fe01 C00H C00L C00S 62.0(6) . . . . ?
Fe01 C00H C00L C00V -120.7(10) . . . . ?
Fe01 C00H C00R C00T -62.5(4) . . . . ?
Fe01 C00H C00R C00X 122.7(5) . . . . ?
Fe01 C00L C00S C00T 59.0(5) . . . . ?
Fe01 C00L C00S C2 -124.3(6) . . . . ?
Fe01 C00R C00T C00S -60.8(4) . . . . ?
Fe01 C00R C00T C7 122.7(5) . . . . ?
Fe01 C00S C00T C00R 58.9(4) . . . . ?
Fe01 C00S C00T C7 -124.6(5) . . . . ?
Fe01 C1 C3 C5 60.0(6) . . . . ?
Fe01 C1 C3 C6 -122.4(9) . . . . ?
Fe01 C1 C4 C00U -58.4(5) . . . . ?
Fe01 C1 C4 C00Y 125.4(6) . . . . ?
Fe01 C3 C5 C00U 62.1(4) . . . . ?
Fe01 C3 C5 C2A -121.2(6) . . . . ?
Fe01 C4 C00U C5 -57.6(4) . . . . ?
Fe01 C4 C00U C7A 125.4(5) . . . . ?
Fe01 C5 C00U C4 59.9(4) . . . . ?
Fe01 C5 C00U C7A -123.0(5) . . . . ?
P002 C00B C00D C00J 53.6(2) . . . . ?
P002 C00B C00D C00M -69.9(2) . . . . ?
P002 C00B C00D C00N 171.32(14) . . . . ?
P003 P002 C00B C009 47.73(13) . . . . ?
P003 P002 C00B C00A -57.32(12) . . . . ?
P003 P002 C00B C00D 174.22(11) . . . . ?
P004 P002 C00B C009 -75.08(13) . . . . ?
P004 P002 C00B C00A 179.87(8) . . . . ?
P004 P002 C00B C00D 51.41(15) . . . . ?
C007 C008 C00A C00B 1.95(19) . . . . ?
C007 C008 C00E C00F 52.0(2) . . . . ?
C007 C008 C00E C00O -72.6(2) . . . . ?
C007 C008 C00E C00Q 170.37(19) . . . . ?
C007 C009 C00B P002 -106.09(15) . . . . ?
C007 C009 C00B C00A 0.77(19) . . . . ?
C007 C009 C00B C00D 125.83(17) . . . . ?
C008 C007 C009 C00B 0.3(2) . . . . ?
C008 C007 C00C C00G 170.38(17) . . . . ?
C008 C007 C00C C00I -72.5(2) . . . . ?
C008 C007 C00C C00K 51.3(2) . . . . ?
C008 C00A C00B P002 105.48(14) . . . . ?
C008 C00A C00B C009 -1.71(19) . . . . ?
C008 C00A C00B C00D -125.57(17) . . . . ?
C009 C007 C008 C00A -1.38(19) . . . . ?
C009 C007 C008 C00E 174.75(17) . . . . ?
C009 C007 C00C C00G -14.2(2) . . . . ?
C009 C007 C00C C00I 102.9(2) . . . . ?
C009 C007 C00C C00K -133.32(19) . . . . ?
C009 C00B C00D C00J 174.78(17) . . . . ?
C009 C00B C00D C00M 51.3(2) . . . . ?
C009 C00B C00D C00N -67.5(2) . . . . ?
C00A C008 C00E C00F -132.35(17) . . . . ?
C00A C008 C00E C00O 103.1(2) . . . . ?
C00A C008 C00E C00Q -13.9(2) . . . . ?
C00A C00B C00D C00J -68.5(2) . . . . ?
C00A C00B C00D C00M 167.99(17) . . . . ?
C00A C00B C00D C00N 49.2(2) . . . . ?
C00C C007 C008 C00A 174.50(17) . . . . ?
C00C C007 C008 C00E -9.4(3) . . . . ?
C00C C007 C009 C00B -176.12(15) . . . . ?
C00E C008 C00A C00B -174.71(15) . . . . ?
C00H C00L C00S Fe01 -59.3(6) . . . . ?
C00H C00L C00S C00T -0.3(10) . . . . ?
C00H C00L C00S C2 176.5(6) . . . . ?
C00H C00R C00T Fe01 60.5(4) . . . . ?
C00H C00R C00T C00S -0.3(7) . . . . ?
C00H C00R C00T C7 -176.8(5) . . . . ?
C00L C00H C00R Fe01 62.6(6) . . . . ?
C00L C00H C00R C00T 0.1(8) . . . . ?
C00L C00H C00R C00X -174.7(6) . . . . ?
C00L C00S C00T Fe01 -58.5(6) . . . . ?
C00L C00S C00T C00R 0.4(8) . . . . ?
C00L C00S C00T C7 176.9(6) . . . . ?
C00P P002 C00B C009 163.08(14) . . . . ?
C00P P002 C00B C00A 58.03(15) . . . . ?
C00P P002 C00B C00D -70.43(16) . . . . ?
C00R C00H C00L Fe01 -61.9(5) . . . . ?
C00R C00H C00L C00S 0.1(10) . . . . ?
C00R C00H C00L C00V 177.4(8) . . . . ?
C00V C00L C00S Fe01 123.5(10) . . . . ?
C00V C00L C00S C00T -177.5(8) . . . . ?
C00V C00L C00S C2 -0.8(14) . . . . ?
C00W C00H C00L Fe01 122.7(8) . . . . ?
C00W C00H C00L C00S -175.3(7) . . . . ?
C00W C00H C00L C00V 2.0(14) . . . . ?
C00W C00H C00R Fe01 -122.2(8) . . . . ?
C00W C00H C00R C00T 175.3(7) . . . . ?
C00W C00H C00R C00X 0.5(11) . . . . ?
C00X C00R C00T Fe01 -124.6(5) . . . . ?
C00X C00R C00T C00S 174.6(5) . . . . ?
C00X C00R C00T C7 -1.9(8) . . . . ?
C2 C00S C00T Fe01 124.7(6) . . . . ?
C2 C00S C00T C00R -176.4(4) . . . . ?
C2 C00S C00T C7 0.1(9) . . . . ?
C1 C3 C5 Fe01 -61.8(7) . . . . ?
C1 C3 C5 C00U 0.3(9) . . . . ?
C1 C3 C5 C2A 177.0(7) . . . . ?
C1 C4 C00U Fe01 58.7(6) . . . . ?
C1 C4 C00U C5 1.1(8) . . . . ?
C1 C4 C00U C7A -175.9(6) . . . . ?
C3 C1 C4 Fe01 57.5(7) . . . . ?
C3 C1 C4 C00U -0.9(10) . . . . ?
C3 C1 C4 C00Y -177.1(6) . . . . ?
C3 C5 C00U Fe01 -60.8(5) . . . . ?
C3 C5 C00U C4 -0.9(7) . . . . ?
C3 C5 C00U C7A 176.2(6) . . . . ?
C4 C1 C3 Fe01 -59.7(6) . . . . ?
C4 C1 C3 C5 0.3(11) . . . . ?
C4 C1 C3 C6 177.9(8) . . . . ?
C6 C3 C5 Fe01 120.7(10) . . . . ?
C6 C3 C5 C00U -177.1(8) . . . . ?
C6 C3 C5 C2A -0.4(13) . . . . ?
C8 C1 C3 Fe01 120.7(10) . . . . ?
C8 C1 C3 C5 -179.3(8) . . . . ?
C8 C1 C3 C6 -1.7(16) . . . . ?
C8 C1 C4 Fe01 -122.9(9) . . . . ?
C8 C1 C4 C00U 178.8(7) . . . . ?
C8 C1 C4 C00Y 2.5(13) . . . . ?
C00Y C4 C00U Fe01 -125.0(5) . . . . ?
C00Y C4 C00U C5 177.4(4) . . . . ?
C00Y C4 C00U C7A 0.4(9) . . . . ?
C2A C5 C00U Fe01 122.6(5) . . . . ?
C2A C5 C00U C4 -177.5(5) . . . . ?
C2A C5 C00U C7A -0.4(8) . . . . ?

_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 1.752
_oxdiff_exptl_absorpt_empirical_full_min 0.539
####################################################################### 
# 
# 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_mw548
_database_code_depnum_ccdc_archive 'CCDC 2481362'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2025-08-19 deposited with the CCDC.	2026-01-18 downloaded from the CCDC.
;
_audit_creation_date             2024-06-05
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C48 H76 Fe3 P10), 2.5[C6H14]'
_chemical_formula_sum            'C111 H187 Fe6 P20'
_chemical_formula_weight         2476.09
_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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   19.0268(2)
_cell_length_b                   19.6771(3)
_cell_length_c                   20.1768(3)
_cell_angle_alpha                115.436(2)
_cell_angle_beta                 96.5270(10)
_cell_angle_gamma                104.5600(10)
_cell_volume                     6386.89(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    26850
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      72.9760
_cell_measurement_theta_min      2.5030
_shelx_estimated_absorpt_T_max   0.690
_shelx_estimated_absorpt_T_min   0.166
_exptl_absorpt_coefficient_mu    8.007
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.59a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2618
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
12 -6 -1 0.1033
-12 1 3 0.2277
-1 12 -5 0.0464
12 -3 -2 0.1087
0 12 -6 0.0488
0 -12 6 0.0506
0 0 11 0.0152
-12 5 0 0.2372
1 0 -12 0.0077

_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            78802
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.776
_diffrn_reflns_theta_min         2.507
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     65.00  99.00   0.50    0.32    --   60.78  30.00  60.00   68
  2  ω     62.00 108.00   0.50    0.32    --   60.78  30.00   0.00   92
  3  ω     63.00 107.00   0.50    0.32    --   60.78  30.00 -90.00   88
  4  ω     37.00  85.00   0.50    0.32    --   74.05 -95.00 -90.00   96
  5  ω     30.00 103.00   0.50    0.32    --   74.05-125.00 -90.00  146
  6  ω     36.00  82.00   0.50    0.32    --   74.05 -95.00 -30.00   92
  7  ω     35.00  79.00   0.50    0.32    --   74.05 -95.00  30.00   88
  8  ω     33.00 103.00   0.50    0.32    --   74.05-125.00  90.00  140
  9  ω     34.00  81.00   0.50    0.32    --   74.05 -95.00 150.00   94
 10  ω     11.00  38.00   0.50    0.32    --   60.78 -30.00  60.00   54
 11  ω     13.00  39.00   0.50    0.32    --   60.78 -30.00 120.00   52
 12  ω     12.00  39.00   0.50    0.32    --   60.78 -30.00 150.00   54
 13  ω   -106.00 -40.00   0.50    0.32    --  -79.52 152.00 125.22  132
 14  ω   -121.00 -37.00   0.50    0.32    --  -79.52 144.00  43.91  168
 15  ω   -116.00 -56.00   0.50    0.32    --  -79.52 136.00 100.88  120
 16  ω    -83.00 -52.00   0.50    0.32    --  -79.52 129.00  13.54   62
 17  ω   -112.00 -86.00   0.50    0.32    --  -79.52 129.00  13.54   52
 18  ω   -117.00 -37.00   0.50    0.32    --  -79.52 137.00 -73.50  160
 19  ω    -88.00 -39.00   0.50    0.32    --  -79.52 137.00-144.22   98
 20  ω   -117.00 -91.00   0.50    0.32    --  -79.52 137.00-144.22   52
 21  ω    -97.00 -22.00   0.50    0.32    --  -61.28   0.00  90.00  150
 22  ω   -114.00 -43.00   0.50    0.32    --  -75.06 -15.00  90.00  142
 23  ω   -106.00 -65.00   0.50    0.32    --  -61.28 -30.00  90.00   82
 24  ω   -111.00 -64.00   0.50    0.32    --  -61.28 -30.00  30.00   94
 25  ω   -121.00 -42.00   0.50    0.32    --  -75.06 -15.00   0.00  158
 26  ω   -118.00 -79.00   0.50    0.32    --  -75.06 -30.00 -30.00   78
 27  ω   -124.00 -76.00   0.50    0.32    --  -75.11 -30.00 -90.00   96
 28  ω   -107.00 -62.00   0.50    0.32    --  -61.28 -30.00-120.00   90
 29  ω   -119.00 -93.00   0.50    0.32    --  -75.06 -30.00-120.00   52
 30  ω   -108.00 -79.00   0.50    0.32    --  -75.06-125.00 -60.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_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                18617
_reflns_number_total             24716
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.42.59a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.59a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.59a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.073
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1819
_refine_ls_number_reflns         24716
_refine_ls_number_restraints     2794
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.048
_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)+(0.0743P)²+3.3258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1430
_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
 C43-C87 = C43-C45 = C87-C11 = C11-C89 = C89-C45
 1.42 with sigma of 0.02
 C90A-C76A = C7A-C76A = C76A-C3A
 1.53 with sigma of 0.02
 C43-C95 = C45-C91
 1.5 with sigma of 0.02
 C87-C47 = C11-C93 = C89-C23
 1.51 with sigma of 0.02
 C78A-C15A = C78A-C71A = C78A-C2A
 1.53 with sigma of 0.02
 C55A-C52A = C62A-C52A = C52A-C33A
 1.53 with sigma of 0.02
 C84A-C69A = C84A-C51A = C84A-C49A
 1.53 with sigma of 0.02
 C58A-C25A = C61A-C58A = C80A-C58A
 1.53 with sigma of 0.02
 C74A-C53A = C74A-C63A = C74A-C59A
 1.53 with sigma of 0.02
 C1B-C1C = C1B-C1F = C1C-C1D = C1D-C1E = C1E-C1F
 1.42 with sigma of 0.02
 C68A-C13A = C94A-C68A = C82A-C68A
 1.53 with sigma of 0.02
 C56A-C27A = C92-C56A = C96A-C56A
 1.53 with sigma of 0.02
 C1G-C1H = C1G-C1K = C1H-C1I = C1I-C1J = C1J-C1K
 1.42 with sigma of 0.02
 C43-C11 = C43-C89
 2.29 with sigma of 0.04
 C43-C47 = C43-C91 = C87-C93
 2.6 with sigma of 0.04
 C87-C89 = C11-C45
 2.3 with sigma of 0.04
 C11-C23 = C89-C91
 2.61 with sigma of 0.04
 P6A-P3A
 3.2 with sigma of 0.04
 P6A-P17A
 3.2 with sigma of 0.04
 C15A-C2A
 2.55 with sigma of 0.04
 C2A-C71A
 2.55 with sigma of 0.04
 C71A-C15A
 2.55 with sigma of 0.04
 C3A-C90A
 2.55 with sigma of 0.04
 C3A-C7A
 2.55 with sigma of 0.04
 C7A-C90A
 2.55 with sigma of 0.04
 C33A-C62A
 2.55 with sigma of 0.04
 C62A-C55A
 2.55 with sigma of 0.04
 C55A-C33A
 2.55 with sigma of 0.04
 C49A-C69A
 2.55 with sigma of 0.04
 C69A-C51A
 2.55 with sigma of 0.04
 C51A-C49A
 2.55 with sigma of 0.04
 C62A-C26A
 2.55 with sigma of 0.04
 C25A-C61A
 2.55 with sigma of 0.04
 C61A-C80A
 2.55 with sigma of 0.04
 C80A-C25A
 2.55 with sigma of 0.04
 C53A-C63A
 2.55 with sigma of 0.04
 C63A-C59A
 2.55 with sigma of 0.04
 C59A-C53A
 2.55 with sigma of 0.04
 C1B-C1D = C1B-C1E = C1C-C1E = C1D-C1F
 2.29 with sigma of 0.04
 C94A-C13A
 2.55 with sigma of 0.04
 C13A-C82A
 2.55 with sigma of 0.04
 C82A-C94A
 2.55 with sigma of 0.04
 C27A-C96A
 2.55 with sigma of 0.04
 C96A-C92
 2.55 with sigma of 0.04
 C92-C27A
 2.55 with sigma of 0.04
 C1G-C1I = C1G-C1J = C1H-C1J = C1I-C1K
 2.29 with sigma of 0.04
 C92-C1J
 2.55 with sigma of 0.04
 C27A-C1J
 2.55 with sigma of 0.04
 C13A-C1G
 2.55 with sigma of 0.04
 C82A-C1G
 2.55 with sigma of 0.04
 C80A-C1F
 2.55 with sigma of 0.04
 C25A-C1F
 2.55 with sigma of 0.04
 C76A-C32A \\sim C76-C32
 with sigma of 0.02
 C43-C87 \\sim C87-C11 \\sim C11-C89 \\sim C89-C45 \\sim C45-C43
 with sigma of 0.02
 C43-C11 \\sim C87-C89 \\sim C11-C45 \\sim C45-C87 \\sim C43-C89
 with sigma of 0.04
 C43-C95 \\sim C87-C47 \\sim C11-C93 \\sim C89-C23 \\sim C45-C91
 with sigma of 0.02
 C95-C87 \\sim C95-C45 \\sim C47-C43 \\sim C47-C11 \\sim C93-C87 \\sim C93-C89
\\sim C23-C11 \\sim C23-C45
 \\sim C91-C89 \\sim C91-C43
 with sigma of 0.04
 C89-C45 \\sim C89A-C45A
 with sigma of 0.02
 C45-C91 \\sim C45A-C91A
 with sigma of 0.02
 Fe2-C45 \\sim Fe2-C45A
 with sigma of 0.04
 C87-C45 \\sim C87A-C45A
 with sigma of 0.04
 C87-C11 \\sim C87A-C11A
 with sigma of 0.02
 C11-C45 \\sim C11A-C45A
 with sigma of 0.04
 C87-C47 \\sim C87A-C47A
 with sigma of 0.02
 C45-C23 \\sim C45A-C23A
 with sigma of 0.04
 C45-C95 \\sim C45A-C95A
 with sigma of 0.04
 C11-C89 \\sim C11A-C89A
 with sigma of 0.02
 C11-C93 \\sim C11A-C93A
 with sigma of 0.02
 C89-C23 \\sim C89A-C23A
 with sigma of 0.02
 Fe2-C87 \\sim Fe2-C87A
 with sigma of 0.04
 Fe2-C11 \\sim Fe2-C11A
 with sigma of 0.04
 Fe2-C89 \\sim Fe2-C89A
 with sigma of 0.04
 Fe2-C91 \\sim Fe2-C91A
 with sigma of 0.04
 Fe2-C23 \\sim Fe2-C23A
 with sigma of 0.04
 Fe2-C93 \\sim Fe2-C93A
 with sigma of 0.04
 Fe2-C47 \\sim Fe2-C47A
 with sigma of 0.04
 Fe2-C95 \\sim Fe2-C95A
 with sigma of 0.04
 C87-C89 \\sim C87A-C89A
 with sigma of 0.04
 C87-C93 \\sim C87A-C93A
 with sigma of 0.04
 C87-C95 \\sim C87A-C95A
 with sigma of 0.04
 C11-C23 \\sim C11A-C23A
 with sigma of 0.04
 C11-C47 \\sim C11A-C47A
 with sigma of 0.04
 C89-C91 \\sim C89A-C91A
 with sigma of 0.04
 C89-C93 \\sim C89A-C93A
 with sigma of 0.04
 P6-P14 \\sim P6A-P14A \\sim P6-P16 \\sim P6A-P16A \\sim P3A-P16A \\sim
P3A-P17A \\sim P3-P16 \\sim P17A-
 P14A \\sim P3-P17 \\sim P17-P14
 with sigma of 0.02
 P4A-P18A \\sim P4-P18 \\sim P18A-P15A \\sim P18-P15 \\sim P2A-P15A \\sim
P2-P15 \\sim P2A-P20A \\sim P20-
 P2 \\sim P4A-P20A \\sim P4-P20
 with sigma of 0.02
 P6-C65 \\sim P6A-C97
 with sigma of 0.02
 P8A-P11A \\sim P8-P11 \\sim P9A-P11A \\sim P9-P11 \\sim P9A-P19A \\sim P9-P19
\\sim P19A-P13A \\sim P19-
 P13 \\sim P8A-P13A \\sim P8-P13
 with sigma of 0.02
 P1A-P10A \\sim P10-P1 \\sim P5A-P10A \\sim P5-P10 \\sim P7A-P5A \\sim P7-P5
\\sim P7A-P12A \\sim P7-P12 ~
 P1A-P12A \\sim P12-P1
 with sigma of 0.02
 P1A-C98 \\sim P1-C67
 with sigma of 0.02
 P8A-C99 \\sim P8-C35
 with sigma of 0.02
 P4A-C100 \\sim P4-C57
 with sigma of 0.02
 C32A-C24A \\sim C32-C24 \\sim C24A-C10A \\sim C24-C10 \\sim C16A-C10A \\sim
C16-C10 \\sim C20A-C16A ~
 C20-C16 \\sim C32A-C20A \\sim C32-C20
 with sigma of 0.02
 C78-C16 \\sim C78A-C16A
 with sigma of 0.02
 C6-C56 \\sim C68-C12
 with sigma of 0.02
 P8A-C38A \\sim P8-C40
 with sigma of 0.02
 C38A-C26A \\sim C40-C38 \\sim C40A-C38A \\sim C40-C30 \\sim C40A-C30A \\sim
C30-C1 \\sim C30A-C1A ~
 C26-C1 \\sim C26A-C1A \\sim C38-C26
 with sigma of 0.02
 C34-C28 \\sim C28-C22 \\sim C22-C14 \\sim C18-C14 \\sim C34-C18
 with sigma of 0.02
 C1C-C1D \\sim C1B-C1C \\sim C1D-C1E \\sim C1B-C1F \\sim C1E-C1F
 with sigma of 0.02
 C1D-C1F \\sim C1C-C1E \\sim C1B-C1E \\sim C1B-C1D \\sim C1C-C1F
 with sigma of 0.04
 C74A-C1D \\sim C74-C28
 with sigma of 0.02
 P4-C34 \\sim P4A-C1B
 with sigma of 0.02
 C58A-C1F \\sim C58-C14
 with sigma of 0.02
 C1H-C1I \\sim C1G-C1H \\sim C1I-C1J \\sim C1G-C1K \\sim C1J-C1K
 with sigma of 0.02
 C1I-C1K \\sim C1H-C1J \\sim C1G-C1J \\sim C1G-C1I \\sim C1H-C1K
 with sigma of 0.04
 P6-C36 \\sim P6A-C1I
 with sigma of 0.02
 C56A-C1J \\sim C6-C56
 with sigma of 0.02
 C68A-C1G \\sim C68-C12
 with sigma of 0.02
3. Restrained planarity
 C43, C87, C11, C89, C45, C91, C23, C93, C47, C95
 with sigma of 0.1
 C10A, C16A, C20A, C24A, C32A
 with sigma of 0.1
 C40A, C30A, C1A, C26A, C38A
 with sigma of 0.1
 C1B, C1C, C1D, C1E, C1F
 with sigma of 0.1
 C1G, C1H, C1I, C1J, C1K
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C43 \\sim C87 \\sim C11 \\sim C89 \\sim C45 \\sim C91 \\sim C23 \\sim C93 \\sim
C47 \\sim C95 \\sim C87A \\sim C11A \\sim C89A \\sim C45A \\sim C91A \\sim C23A
\\sim C93A \\sim C47A \\sim C95A: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 1.7A
C43 \\sim C87 \\sim C11 \\sim C89 \\sim C45 \\sim C91 \\sim C23 \\sim C93 \\sim
C47 \\sim C95: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Fe5 \\sim P8 \\sim P11 \\sim P13 \\sim P9 \\sim P19 \\sim C35 \\sim P8A \\sim
P11A \\sim P13A \\sim Fe5A \\sim P9A \\sim P19A \\sim C99: within 2.2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2.2A
Fe6 \\sim P1 \\sim P10 \\sim P12 \\sim P5 \\sim P7 \\sim C67 \\sim P1A \\sim
P10A \\sim P5A \\sim P12A \\sim P7A \\sim Fe6A \\sim C98: within 2.2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2.2A
Fe2 \\sim P6 \\sim P14 \\sim P16 \\sim P3 \\sim P17 \\sim C65 \\sim Fe2A \\sim
P6A \\sim P14A \\sim P16A \\sim P3A \\sim P17A \\sim C97: within 2.2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2.2A
P4 \\sim P18 \\sim P20 \\sim P15 \\sim P2 \\sim C57 \\sim P4A \\sim P18A \\sim
P20A \\sim P15A \\sim P2A \\sim C100 \\sim Fe3 \\sim Fe3A: within 2.2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2.2A
C10 \\sim C16 \\sim C20 \\sim C24 \\sim C32 \\sim C76 \\sim C78 \\sim C90 \\sim
C3 \\sim C7 \\sim C15 \\sim C2 \\sim C71 \\sim C10A \\sim C16A \\sim C20A \\sim
C24A \\sim C32A \\sim C76A \\sim C78A \\sim C90A \\sim C3A \\sim C7A \\sim C15A
\\sim C2A \\sim C71A: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 1.7A
C1 \\sim C26 \\sim C30 \\sim C38 \\sim C40 \\sim C52 \\sim C62 \\sim C84 \\sim
C49 \\sim C51 \\sim C55 \\sim C33 \\sim C69 \\sim C1A \\sim C26A \\sim C30A
\\sim C38A \\sim C40A \\sim C52A \\sim C62A \\sim C84A \\sim C49A \\sim C51A
\\sim C55A \\sim C33A \\sim C69A: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
Fe1: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C1B \\sim C1C \\sim C1D \\sim C1E \\sim C1F: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C1G \\sim C1H \\sim C1I \\sim C1J \\sim C1K: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C4 \\sim C6 \\sim C8 \\sim C12 \\sim C36 \\sim C56 \\sim C68 \\sim C82 \\sim
C94 \\sim C96 \\sim C13 \\sim C27 \\sim C101 \\sim C56A \\sim C68A \\sim C82A
\\sim C94A \\sim C96A \\sim C13A \\sim C27A \\sim C92 \\sim C1G \\sim C1H \\sim
C1I \\sim C1J \\sim C1K: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 1.7A
C14 \\sim C18 \\sim C22 \\sim C28 \\sim C34 \\sim C58 \\sim C74 \\sim C80 \\sim
C25 \\sim C53 \\sim C59 \\sim C61 \\sim C63 \\sim C74A \\sim C53A \\sim C59A
\\sim C63A \\sim C25A \\sim C58A \\sim C61A \\sim C80A \\sim C1B \\sim C1C
\\sim C1D \\sim C1E \\sim C1F: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
C102 \\sim C45 \\sim C43: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 1.7A
Uanis(C82A) \\sim Ueq, Uanis(C94A) \\sim Ueq, Uanis(C13A) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(C32A) \\sim Ueq, Uanis(C24A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C97) \\sim Ueq, Uanis(C51A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 C43, C87, C11, C89, C45, C91, C23, C93, C47, C95
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1B, C1C, C1D, C1E, C1F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1G, C1H, C1I, C1J, C1K
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C87A)=Sof(C11A)=Sof(C89A)=Sof(C45A)=Sof(C91A)=Sof(H91D)=Sof(H91E)=
 Sof(H91F)=Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C93A)=Sof(H93D)=
 Sof(H93E)=Sof(H93F)=Sof(C47A)=Sof(H47D)=Sof(H47E)=Sof(H47F)=Sof(C95A)=
 Sof(H95D)=Sof(H95E)=Sof(H95F)=Sof(C102)=1-FVAR(1)
 Sof(C43)=Sof(C87)=Sof(C11)=Sof(C89)=Sof(C45)=Sof(C91)=Sof(H91A)=Sof(H91B)=
 Sof(H91C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C93)=Sof(H93A)=Sof(H93B)=
 Sof(H93C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=Sof(C95)=Sof(H95A)=Sof(H95B)=
 Sof(H95C)=FVAR(1)
 Sof(Fe2A)=Sof(P6A)=Sof(P14A)=Sof(P16A)=Sof(P3A)=Sof(P17A)=Sof(Fe3A)=Sof(P4A)=
 Sof(P18A)=Sof(P20A)=Sof(P15A)=Sof(P2A)=Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(H97C)=
 Sof(C100)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C74A)=Sof(C53A)=Sof(H53D)=
 Sof(H53E)=Sof(H53F)=Sof(C59A)=Sof(H59D)=Sof(H59E)=Sof(H59F)=Sof(C63A)=
 Sof(H63D)=Sof(H63E)=Sof(H63F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=
 Sof(C58A)=Sof(C61A)=Sof(H61D)=Sof(H61E)=Sof(H61F)=Sof(C80A)=Sof(H80D)=
 Sof(H80E)=Sof(H80F)=Sof(C1B)=Sof(C1C)=Sof(H1C)=Sof(C1D)=Sof(C1E)=Sof(H1E)=
 Sof(C1F)=Sof(C56A)=Sof(C68A)=Sof(C82A)=Sof(H82D)=Sof(H82E)=Sof(H82F)=Sof(C94A)=
 Sof(H94D)=Sof(H94E)=Sof(H94F)=Sof(C96A)=Sof(H96D)=Sof(H96E)=Sof(H96F)=
 Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C27A)=Sof(H27D)=Sof(H27E)=
 Sof(H27F)=Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=Sof(C1G)=Sof(C1H)=Sof(H1H)=
 Sof(C1I)=Sof(C1J)=Sof(C1K)=Sof(H1K)=1-FVAR(2)
 Sof(Fe3)=Sof(Fe2)=Sof(P4)=Sof(P6)=Sof(P14)=Sof(P16)=Sof(P18)=Sof(P20)=Sof(P3)=
 Sof(P15)=Sof(P2)=Sof(P17)=Sof(C4)=Sof(H4)=Sof(C6)=Sof(C8)=Sof(H8)=Sof(C12)=
 Sof(C14)=Sof(C18)=Sof(H18)=Sof(C22)=Sof(H22)=Sof(C28)=Sof(C34)=Sof(C36)=
 Sof(C56)=Sof(C58)=Sof(C68)=Sof(C74)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=
 Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=
 Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H96C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=
 Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=
 Sof(C101)=Sof(H10D)=Sof(H10E)=Sof(H10F)=FVAR(2)
 Sof(P8A)=Sof(P11A)=Sof(P13A)=Sof(Fe5A)=Sof(P9A)=Sof(P19A)=Sof(P1A)=Sof(P10A)=
 Sof(P5A)=Sof(P12A)=Sof(P7A)=Sof(Fe6A)=Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(H98C)=
 Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(H99C)=Sof(C10A)=Sof(C16A)=Sof(C20A)=Sof(H20A)=
 Sof(C24A)=Sof(H24A)=Sof(C32A)=Sof(C76A)=Sof(C78A)=Sof(C90A)=Sof(H90D)=
 Sof(H90E)=Sof(H90F)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C7A)=Sof(H7AA)=
 Sof(H7AB)=Sof(H7AC)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C2A)=Sof(H2AA)=
 Sof(H2AB)=Sof(H2AC)=Sof(C71A)=Sof(H71D)=Sof(H71E)=Sof(H71F)=Sof(C1A)=Sof(H1A)=
 Sof(C26A)=Sof(C30A)=Sof(C38A)=Sof(C40A)=Sof(H40A)=Sof(C52A)=Sof(C62A)=
 Sof(H62D)=Sof(H62E)=Sof(H62F)=Sof(C84A)=Sof(C49A)=Sof(H49D)=Sof(H49E)=
 Sof(H49F)=Sof(C51A)=Sof(H51D)=Sof(H51E)=Sof(H51F)=Sof(C55A)=Sof(H55D)=
 Sof(H55E)=Sof(H55F)=Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C69A)=
 Sof(H69D)=Sof(H69E)=Sof(H69F)=1-FVAR(3)
 Sof(Fe6)=Sof(Fe5)=Sof(P1)=Sof(P8)=Sof(P10)=Sof(P12)=Sof(P5)=Sof(P11)=Sof(P13)=
 Sof(P7)=Sof(P9)=Sof(P19)=Sof(C1)=Sof(H1)=Sof(C10)=Sof(H10)=Sof(C16)=Sof(C20)=
 Sof(H20)=Sof(C24)=Sof(C26)=Sof(C30)=Sof(C32)=Sof(C38)=Sof(H38)=Sof(C40)=
 Sof(C52)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C76)=Sof(C78)=Sof(C84)=
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=
 Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=
 Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=FVAR(3)
 Fixed U11: C42(0.031553) C48(0.026524) C54(0.029556) C60(0.021893)
 C66(0.035935) C17(0.022378) C9(0.057825) C75(0.066287) C81(0.050632)
 C41(0.072724) C43(0.02457) C87(0.034607) C11(0.029413) C89(0.038666)
 C45(0.036291) C91(0.037206) C23(0.098403) C93(0.017967) C47(0.062912)
 C95(0.072897) C87A(0.017308) C11A(0.016088) C89A(0.041241) C45A(0.044242)
 C91A(0.073915) C23A(0.055686) C93A(0.015626) C47A(0.060713) C95A(0.040572)
 Fixed U12: C42(-0.003831) C48(-0.000002) C54(0.003188) C60(-0.006495)
 C66(0.000206) C17(0.013588) C9(-0.014372) C75(0.009575) C81(-0.019648)
 C41(0.004118) C43(-0.000167) C87(0.001538) C11(-0.00287) C89(0.005354)
 C45(0.006437) C91(0.023361) C23(0.00353) C93(-0.013108) C47(0.031517) C95(-
 0.031701) C87A(0.019544) C11A(0.011294) C89A(0.001832) C45A(0.015922)
 C91A(0.045162) C23A(-0.017704) C93A(0.006644) C47A(0.012798) C95A(-0.005086)
 Fixed U13: C42(-0.00771) C48(-0.00898) C54(-0.008181) C60(-0.010084) C66(-
 0.00554) C17(0.005672) C9(-0.003893) C75(-0.02394) C81(-0.015207)
 C41(0.008999) C43(-0.008215) C87(-0.004733) C11(-0.002826) C89(-0.007676) C45(-
 0.003183) C91(-0.00384) C23(-0.056749) C93(-0.001145) C47(-0.027535) C95(-
 0.026699) C87A(-0.00343) C11A(0.001105) C89A(-0.009081) C45A(-0.009448) C91A(-
 0.023174) C23A(-0.029354) C93A(-0.005264) C47A(-0.014377) C95A(0.008049)
 Fixed U22: C42(0.051255) C48(0.062715) C54(0.046824) C60(0.060898)
 C66(0.057055) C17(0.116311) C9(0.075914) C75(0.040891) C81(0.074856)
 C41(0.074443) C43(0.066386) C87(0.050922) C11(0.050845) C89(0.060778)
 C45(0.07749) C91(0.193211) C23(0.057854) C93(0.104796) C47(0.065844)
 C95(0.105903) C87A(0.067898) C11A(0.079974) C89A(0.071464) C45A(0.070923)
 C91A(0.152806) C23A(0.087207) C93A(0.139454) C47A(0.082407) C95A(0.142759)
 Fixed U23: C42(0.025084) C48(0.008967) C54(0.011781) C60(0.014346)
 C66(0.002925) C17(0.01335) C9(0.029128) C75(0.003346) C81(0.02497) C41(-
 0.013538) C43(0.024939) C87(0.011975) C11(0.016428) C89(0.003575)
 C45(0.007688) C91(-0.033037) C23(-0.020272) C93(0.018299) C47(-0.012808)
 C95(0.064726) C87A(0.012999) C11A(0.003525) C89A(0.013072) C45A(0.010478)
 C91A(-0.048608) C23A(-0.004549) C93A(0.006792) C47A(0.005216) C95A(0.031454)
 Fixed U33: C42(0.02835) C48(0.02069) C54(0.03271) C60(0.03148) C66(0.02865)
 C17(0.03653) C9(0.04236) C75(0.06207) C81(0.04695) C41(0.04451) C43(0.03185)
 C87(0.02914) C11(0.02323) C89(0.02657) C45(0.02051) C91(0.04093) C23(0.09737)
 C93(0.04524) C47(0.06256) C95(0.07385) C87A(0.02177) C11A(0.02389)
 C89A(0.02892) C45A(0.03016) C91A(0.04723) C23A(0.06814) C93A(0.03394)
 C47A(0.05356) C95A(0.03855)
7.a Ternary CH refined with riding coordinates:
 C1C(H1C)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C8(H8), C10(H10), C18(H18), C20(H20), C22(H22), C38(H38),
 C20A(H20A), C24A(H24A), C1A(H1A), C40A(H40A), C1E(H1E), C1H(H1H), C1K(H1K)
7.c Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C), C80(H80A,H80B,H80C), C82(H82A,H82B,H82C), C90(H90A,H90B,
 H90C), C94(H94A,H94B,H94C), C96(H96A,H96B,H96C), C3(H3A,H3B,H3C), C49(H49A,
 H49B,H49C), C25(H25A,H25B,H25C), C51(H51A,H51B,H51C), C13(H13A,H13B,H13C),
 C53(H53A,H53B,H53C), C27(H27A,H27B,H27C), C55(H55A,H55B,H55C), C7(H7A,H7B,H7C),
  C57(H57A,H57B,H57C), C59(H59A,H59B,H59C), C15(H15A,H15B,H15C), C61(H61A,H61B,
 H61C), C63(H63A,H63B,H63C), C2(H2A,H2B,H2C), C65(H65A,H65B,H65C), C33(H33A,
 H33B,H33C), C67(H67A,H67B,H67C), C17(H17A,H17B,H17C), C69(H69A,H69B,H69C),
 C35(H35A,H35B,H35C), C71(H71A,H71B,H71C), C9(H9A,H9B,H9C), C73(H73A,H73B,H73C),
  C37(H37A,H37B,H37C), C75(H75A,H75B,H75C), C19(H19A,H19B,H19C), C77(H77A,H77B,
 H77C), C39(H39A,H39B,H39C), C79(H79A,H79B,H79C), C5(H5A,H5B,H5C), C81(H81A,
 H81B,H81C), C41(H41A,H41B,H41C), C83(H83A,H83B,H83C), C21(H21A,H21B,H21C),
 C85(H85A,H85B,H85C), C91(H91A,H91B,H91C), C23(H23A,H23B,H23C), C93(H93A,H93B,
 H93C), C47(H47A,H47B,H47C), C95(H95A,H95B,H95C), C91A(H91D,H91E,H91F),
 C23A(H23D,H23E,H23F), C93A(H93D,H93E,H93F), C47A(H47D,H47E,H47F), C95A(H95D,
 H95E,H95F), C97(H97A,H97B,H97C), C98(H98A,H98B,H98C), C99(H99A,H99B,H99C),
 C100(H10A,H10B,H10C), C90A(H90D,H90E,H90F), C3A(H3AA,H3AB,H3AC), C7A(H7AA,H7AB,
 H7AC), C15A(H15D,H15E,H15F), C2A(H2AA,H2AB,H2AC), C71A(H71D,H71E,H71F),
 C101(H10D,H10E,H10F), C62A(H62D,H62E,H62F), C49A(H49D,H49E,H49F), C51A(H51D,
 H51E,H51F), C55A(H55D,H55E,H55F), C33A(H33D,H33E,H33F), C69A(H69D,H69E,H69F),
 C53A(H53D,H53E,H53F), C59A(H59D,H59E,H59F), C63A(H63D,H63E,H63F), C25A(H25D,
 H25E,H25F), C61A(H61D,H61E,H61F), C80A(H80D,H80E,H80F), C82A(H82D,H82E,H82F),
 C94A(H94D,H94E,H94F), C96A(H96D,H96E,H96F), C13A(H13D,H13E,H13F), C27A(H27D,
 H27E,H27F), C92(H92A,H92B,H92C)
;
_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 0.75060(2) -0.48974(3) 1.00338(3) 0.02418(12) Uani 1 1 d . . . . .
Fe4 Fe 0.75020(2) 0.00857(3) 0.99873(3) 0.02337(12) Uani 1 1 d . . . . .
Fe6 Fe 0.77154(7) -0.73948(8) 0.67238(8) 0.0269(2) Uani 0.9034(10) 1 d . U P A
1
Fe3 Fe 0.54859(8) -0.11429(7) 0.66056(9) 0.0298(3) Uani 0.9063(10) 1 d . U P B
1
Fe2 Fe 0.93414(5) 0.08853(5) 1.33054(5) 0.02889(19) Uani 0.9063(10) 1 d . U P B
1
Fe5 Fe 0.71996(5) -0.27652(5) 1.34307(5) 0.0330(2) Uani 0.9034(10) 1 d . U P A
1
P1 P 0.77753(5) -0.59218(5) 0.81704(5) 0.0254(2) Uani 0.9034(10) 1 d D U P A 1
P4 P 0.64330(5) -0.01796(6) 0.82429(5) 0.0260(2) Uani 0.9063(10) 1 d D U P B 1
P6 P 0.86958(5) 0.09083(6) 1.18541(5) 0.0257(2) Uani 0.9063(10) 1 d D U P B 1
P8 P 0.73067(5) -0.34240(6) 1.17872(5) 0.0275(2) Uani 0.9034(10) 1 d D U P A 1
P10 P 0.73137(11) -0.63222(11) 0.69867(8) 0.0333(3) Uani 0.9034(10) 1 d D U P A
1
P12 P 0.80403(6) -0.69727(6) 0.80096(5) 0.0331(2) Uani 0.9034(10) 1 d D U P A 1
P14 P 0.90029(6) 0.00050(6) 1.20228(5) 0.0335(2) Uani 0.9063(10) 1 d D U P B 1
P16 P 0.88404(9) 0.17128(8) 1.30355(7) 0.0352(3) Uani 0.9063(10) 1 d D U P B 1
P18 P 0.65330(8) -0.00128(9) 0.72669(8) 0.0354(3) Uani 0.9063(10) 1 d D U P B 1
P20 P 0.55788(5) -0.13379(6) 0.76526(6) 0.0347(2) Uani 0.9063(10) 1 d D U P B 1
P5 P 0.64767(13) -0.74304(14) 0.67020(11) 0.0421(5) Uani 0.9034(10) 1 d D U P A
1
P11 P 0.78900(8) -0.22797(8) 1.27657(7) 0.0410(3) Uani 0.9034(10) 1 d D U P A 1
P3 P 0.81262(12) 0.09145(12) 1.33361(11) 0.0459(5) Uani 0.9063(10) 1 d D U P B
1
P13 P 0.67716(6) -0.40015(7) 1.23778(6) 0.0417(3) Uani 0.9034(10) 1 d D U P A 1
P7 P 0.69644(9) -0.78625(9) 0.73850(9) 0.0424(4) Uani 0.9034(10) 1 d D U P A 1
P15 P 0.67287(9) -0.10791(11) 0.65543(9) 0.0474(4) Uani 0.9063(10) 1 d D U P B
1
P2 P 0.60869(10) -0.19636(9) 0.68060(9) 0.0485(4) Uani 0.9063(10) 1 d D U P B 1
P17 P 0.82366(8) -0.02195(9) 1.26596(8) 0.0457(3) Uani 0.9063(10) 1 d D U P B 1
P9 P 0.84734(14) -0.26466(13) 1.34496(13) 0.0613(6) Uani 0.9034(10) 1 d D U P A
1
P19 P 0.77128(12) -0.37775(12) 1.32095(10) 0.0625(5) Uani 0.9034(10) 1 d D U P
A 1
C1 C 0.8665(2) -0.4346(2) 1.0489(2) 0.0252(10) Uani 0.9034(10) 1 d D U P A 1
H1 H 0.901413 -0.437393 1.018515 0.030 Uiso 0.9034(10) 1 calc R U P A 1
C4 C 0.6653(2) 0.0362(2) 1.0509(2) 0.0239(7) Uani 0.9063(10) 1 d . U P B 1
H4 H 0.624138 0.045183 1.028779 0.029 Uiso 0.9063(10) 1 calc R U P B 1
C6 C 0.6662(2) -0.0395(2) 1.0408(2) 0.0232(8) Uani 0.9063(10) 1 d D U P B 1
C8 C 0.7394(2) -0.0267(2) 1.0790(2) 0.0242(7) Uani 0.9063(10) 1 d . U P B 1
H8 H 0.757251 -0.067193 1.080262 0.029 Uiso 0.9063(10) 1 calc R U P B 1
C10 C 0.7003(2) -0.6056(2) 0.9225(2) 0.0259(8) Uani 0.9034(10) 1 d D U P A 1
H10 H 0.717917 -0.647145 0.920968 0.031 Uiso 0.9034(10) 1 calc R U P A 1
C12 C 0.7351(2) 0.0972(2) 1.0991(2) 0.0218(7) Uani 0.9063(10) 1 d D U P B 1
C14 C 0.8033(2) -0.0642(2) 0.9286(2) 0.0236(7) Uani 0.9063(10) 1 d D U P B 1
C16 C 0.6460(2) -0.5809(2) 0.9607(2) 0.0245(8) Uani 0.9034(10) 1 d D U P A 1
C18 C 0.7289(2) -0.0793(2) 0.8892(2) 0.0220(8) Uani 0.9063(10) 1 d D U P B 1
H18 H 0.688875 -0.128713 0.867360 0.026 Uiso 0.9063(10) 1 calc R U P B 1
C20 C 0.6396(2) -0.5152(2) 0.9505(2) 0.0249(7) Uani 0.9034(10) 1 d D U P A 1
H20 H 0.609282 -0.484393 0.972666 0.030 Uiso 0.9034(10) 1 calc R U P A 1
C22 C 0.84337(18) 0.0172(3) 0.9529(2) 0.0216(7) Uani 0.9063(10) 1 d D U P B 1
H22 H 0.893792 0.044437 0.982639 0.026 Uiso 0.9063(10) 1 calc R U P B 1
C24 C 0.72465(19) -0.5581(3) 0.8862(2) 0.0227(8) Uani 0.9034(10) 1 d D U P A 1
C26 C 0.8397(2) -0.4909(2) 1.0741(2) 0.0236(7) Uani 0.9034(10) 1 d D U P A 1
C28 C 0.7978(2) 0.0527(2) 0.9265(2) 0.0224(7) Uani 0.9063(10) 1 d D U P B 1
C30 C 0.8338(2) -0.3733(2) 1.0752(2) 0.0238(8) Uani 0.9034(10) 1 d D U P A 1
C32 C 0.6845(2) -0.5019(2) 0.9026(2) 0.0240(7) Uani 0.9034(10) 1 d D U P A 1
C34 C 0.7244(2) -0.0081(3) 0.8877(2) 0.0237(7) Uani 0.9063(10) 1 d D U P B 1
C36 C 0.78275(19) 0.0575(2) 1.1158(2) 0.0224(7) Uani 0.9063(10) 1 d D U P B 1
C38 C 0.7851(2) -0.4674(3) 1.1131(2) 0.0227(8) Uani 0.9034(10) 1 d D U P A 1
H38 H 0.756228 -0.495091 1.134898 0.027 Uiso 0.9034(10) 1 calc R U P A 1
C40 C 0.7806(2) -0.3950(2) 1.1142(2) 0.0252(7) Uani 0.9034(10) 1 d D U P A 1
C42 C 0.50890(19) -0.1230(2) 0.55503(19) 0.037 Uani 1 1 d . . . . .
C44 C 0.8065(2) -0.8378(2) 0.6150(2) 0.0424(9) Uani 1 1 d . . . . .
C46 C 0.8698(2) -0.7672(3) 0.6529(2) 0.0436(10) Uani 1 1 d . . . . .
C48 C 0.44684(18) -0.0950(2) 0.65024(18) 0.037 Uani 1 1 d . . . . .
C50 C 0.6232(2) -0.2490(2) 1.3560(2) 0.0431(10) Uani 1 1 d . . . . .
C52 C 0.87630(19) -0.5503(2) 1.0769(2) 0.0265(7) Uani 0.9034(10) 1 d . U P A 1
C54 C 0.49151(19) -0.0604(2) 0.6127(2) 0.036 Uani 1 1 d . . . . .
C56 C 0.59706(18) -0.1120(2) 1.0132(2) 0.0263(7) Uani 0.9063(10) 1 d D U P B 1
C58 C 0.83738(19) -0.1268(2) 0.9260(2) 0.0262(7) Uani 0.9063(10) 1 d D U P B 1
C60 C 0.43614(18) -0.1784(3) 0.6152(2) 0.038 Uani 1 1 d . . . . .
C62 C 0.8219(3) -0.6209(3) 1.0789(4) 0.0363(12) Uani 0.9034(10) 1 d . U P A 1
H62A H 0.798641 -0.601002 1.121109 0.055 Uiso 0.9034(10) 1 calc R U P A 1
H62B H 0.849249 -0.654400 1.085752 0.055 Uiso 0.9034(10) 1 calc R U P A 1
H62C H 0.782779 -0.652524 1.031026 0.055 Uiso 0.9034(10) 1 calc R U P A 1
C64 C 0.7934(2) -0.7517(3) 0.5691(2) 0.0448(10) Uani 1 1 d . . . . .
C66 C 0.4752(2) -0.1954(2) 0.5567(2) 0.041 Uani 1 1 d . . . . .
C68 C 0.74120(19) 0.1852(2) 1.1410(2) 0.0272(7) Uani 0.9063(10) 1 d D U P B 1
C70 C 0.8616(2) -0.7136(2) 0.6257(2) 0.0448(10) Uani 1 1 d . . . . .
C72 C 0.7587(2) -0.8278(3) 0.5618(2) 0.0447(10) Uani 1 1 d . . . . .
C74 C 0.8332(2) 0.1279(2) 0.9205(2) 0.0280(8) Uani 0.9063(10) 1 d D U P B 1
C76 C 0.66800(19) -0.4566(2) 0.8615(2) 0.0276(7) Uani 0.9034(10) 1 d D U P A 1
C78 C 0.59150(19) -0.6267(2) 0.9879(2) 0.0297(8) Uani 0.9034(10) 1 d D U P A 1
C80 C 0.7812(2) -0.1992(3) 0.9232(3) 0.0357(11) Uani 0.9063(10) 1 d . U P B 1
H80A H 0.804425 -0.240287 0.915456 0.054 Uiso 0.9063(10) 1 calc R U P B 1
H80B H 0.736793 -0.220578 0.881269 0.054 Uiso 0.9063(10) 1 calc R U P B 1
H80C H 0.766346 -0.183166 0.971166 0.054 Uiso 0.9063(10) 1 calc R U P B 1
C82 C 0.6957(2) 0.2072(3) 1.0904(3) 0.0332(10) Uani 0.9063(10) 1 d . U P B 1
H82A H 0.643271 0.172215 1.072750 0.050 Uiso 0.9063(10) 1 calc R U P B 1
H82B H 0.716462 0.200582 1.046530 0.050 Uiso 0.9063(10) 1 calc R U P B 1
H82C H 0.698377 0.262889 1.119378 0.050 Uiso 0.9063(10) 1 calc R U P B 1
C84 C 0.86976(19) -0.2919(2) 1.0799(2) 0.0283(8) Uani 0.9034(10) 1 d . U P A 1
C86 C 0.7327(2) -0.1845(3) 1.4517(2) 0.0434(10) Uani 1 1 d . . . . .
C88 C 0.6859(2) -0.1770(2) 1.3939(2) 0.0484(10) Uani 1 1 d . . . . .
C90 C 0.7306(2) -0.4292(2) 0.8279(2) 0.0342(9) Uani 0.9034(10) 1 d . U P A 1
H90A H 0.776834 -0.394995 0.868418 0.051 Uiso 0.9034(10) 1 calc R U P A 1
H90B H 0.715865 -0.399177 0.803958 0.051 Uiso 0.9034(10) 1 calc R U P A 1
H90C H 0.739289 -0.475964 0.789892 0.051 Uiso 0.9034(10) 1 calc R U P A 1
C94 C 0.7063(2) 0.1938(2) 1.2079(2) 0.0393(10) Uani 0.9063(10) 1 d . U P B 1
H94A H 0.709570 0.249554 1.238009 0.059 Uiso 0.9063(10) 1 calc R U P B 1
H94B H 0.733626 0.177948 1.239833 0.059 Uiso 0.9063(10) 1 calc R U P B 1
H94C H 0.653568 0.159492 1.188638 0.059 Uiso 0.9063(10) 1 calc R U P B 1
C96 C 0.5710(2) -0.1029(2) 1.0855(2) 0.0367(9) Uani 0.9063(10) 1 d . U P B 1
H96A H 0.562267 -0.051691 1.110010 0.055 Uiso 0.9063(10) 1 calc R U P B 1
H96B H 0.609764 -0.104509 1.120575 0.055 Uiso 0.9063(10) 1 calc R U P B 1
H96C H 0.524267 -0.146584 1.071697 0.055 Uiso 0.9063(10) 1 calc R U P B 1
C3 C 0.6486(3) -0.3835(3) 0.9126(3) 0.0373(10) Uani 0.9034(10) 1 d . U P A 1
H3A H 0.606445 -0.400327 0.932159 0.056 Uiso 0.9034(10) 1 calc R U P A 1
H3B H 0.634675 -0.358068 0.883136 0.056 Uiso 0.9034(10) 1 calc R U P A 1
H3C H 0.692307 -0.345470 0.955034 0.056 Uiso 0.9034(10) 1 calc R U P A 1
C49 C 0.8190(2) -0.2415(2) 1.0897(2) 0.0383(9) Uani 0.9034(10) 1 d . U P A 1
H49A H 0.773306 -0.271466 1.048040 0.057 Uiso 0.9034(10) 1 calc R U P A 1
H49B H 0.845398 -0.192068 1.089234 0.057 Uiso 0.9034(10) 1 calc R U P A 1
H49C H 0.805569 -0.228357 1.138139 0.057 Uiso 0.9034(10) 1 calc R U P A 1
C25 C 0.9057(2) -0.0926(2) 0.9915(2) 0.0341(9) Uani 0.9063(10) 1 d . U P B 1
H25A H 0.891224 -0.071480 1.039508 0.051 Uiso 0.9063(10) 1 calc R U P B 1
H25B H 0.943664 -0.049401 0.990047 0.051 Uiso 0.9063(10) 1 calc R U P B 1
H25C H 0.926504 -0.134624 0.987248 0.051 Uiso 0.9063(10) 1 calc R U P B 1
C51 C 0.9002(3) -0.3014(3) 1.0108(3) 0.0357(10) Uani 0.9034(10) 1 d . U P A 1
H51A H 0.940838 -0.323737 1.010448 0.054 Uiso 0.9034(10) 1 calc R U P A 1
H51B H 0.919546 -0.249101 1.013068 0.054 Uiso 0.9034(10) 1 calc R U P A 1
H51C H 0.859848 -0.337386 0.964436 0.054 Uiso 0.9034(10) 1 calc R U P A 1
C13 C 0.8208(2) 0.2437(2) 1.1717(2) 0.0347(9) Uani 0.9063(10) 1 d . U P B 1
H13A H 0.844636 0.236818 1.129705 0.052 Uiso 0.9063(10) 1 calc R U P B 1
H13B H 0.849455 0.233643 1.207976 0.052 Uiso 0.9063(10) 1 calc R U P B 1
H13C H 0.819794 0.298380 1.197159 0.052 Uiso 0.9063(10) 1 calc R U P B 1
C53 C 0.7792(2) 0.1708(2) 0.9125(2) 0.0361(9) Uani 0.9063(10) 1 d . U P B 1
H53A H 0.757653 0.186270 0.956446 0.054 Uiso 0.9063(10) 1 calc R U P B 1
H53B H 0.738912 0.135170 0.866054 0.054 Uiso 0.9063(10) 1 calc R U P B 1
H53C H 0.806316 0.218672 0.909899 0.054 Uiso 0.9063(10) 1 calc R U P B 1
C27 C 0.5344(2) -0.1141(3) 0.9573(2) 0.0426(10) Uani 0.9063(10) 1 d . U P B 1
H27A H 0.490571 -0.161575 0.941231 0.064 Uiso 0.9063(10) 1 calc R U P B 1
H27B H 0.551809 -0.115814 0.912904 0.064 Uiso 0.9063(10) 1 calc R U P B 1
H27C H 0.520488 -0.066058 0.981857 0.064 Uiso 0.9063(10) 1 calc R U P B 1
C55 C 0.9122(2) -0.5811(2) 1.0111(2) 0.0337(9) Uani 0.9034(10) 1 d . U P A 1
H55A H 0.873562 -0.608767 0.963054 0.051 Uiso 0.9034(10) 1 calc R U P A 1
H55B H 0.936037 -0.618257 1.015453 0.051 Uiso 0.9034(10) 1 calc R U P A 1
H55C H 0.950165 -0.536058 1.012457 0.051 Uiso 0.9034(10) 1 calc R U P A 1
C7 C 0.5986(2) -0.5160(3) 0.7954(2) 0.0407(10) Uani 0.9034(10) 1 d . U P A 1
H7A H 0.610797 -0.562511 0.761696 0.061 Uiso 0.9034(10) 1 calc R U P A 1
H7B H 0.583775 -0.490032 0.766933 0.061 Uiso 0.9034(10) 1 calc R U P A 1
H7C H 0.557186 -0.533383 0.815560 0.061 Uiso 0.9034(10) 1 calc R U P A 1
C57 C 0.5955(2) 0.0490(3) 0.8769(2) 0.0395(10) Uani 0.9063(10) 1 d D U P B 1
H57A H 0.631302 0.103522 0.906121 0.059 Uiso 0.9063(10) 1 calc R U P B 1
H57B H 0.574553 0.031891 0.911616 0.059 Uiso 0.9063(10) 1 calc R U P B 1
H57C H 0.554845 0.047684 0.841388 0.059 Uiso 0.9063(10) 1 calc R U P B 1
C29 C 0.6958(2) -0.2588(3) 1.4463(2) 0.0507(11) Uani 1 1 d . . . . .
C59 C 0.9007(2) 0.1874(3) 0.9887(3) 0.0380(10) Uani 0.9063(10) 1 d . U P B 1
H59A H 0.921747 0.235308 0.983768 0.057 Uiso 0.9063(10) 1 calc R U P B 1
H59B H 0.939129 0.162487 0.989967 0.057 Uiso 0.9063(10) 1 calc R U P B 1
H59C H 0.884259 0.202098 1.035763 0.057 Uiso 0.9063(10) 1 calc R U P B 1
C15 C 0.6249(2) -0.6703(3) 1.0225(3) 0.0402(10) Uani 0.9034(10) 1 d . U P A 1
H15A H 0.645537 -0.706254 0.985644 0.060 Uiso 0.9034(10) 1 calc R U P A 1
H15B H 0.585725 -0.701396 1.035784 0.060 Uiso 0.9034(10) 1 calc R U P A 1
H15C H 0.665056 -0.631344 1.068220 0.060 Uiso 0.9034(10) 1 calc R U P A 1
C61 C 0.8617(2) -0.1551(3) 0.8510(2) 0.0398(10) Uani 0.9063(10) 1 d . U P B 1
H61A H 0.884626 -0.195944 0.845455 0.060 Uiso 0.9063(10) 1 calc R U P B 1
H61B H 0.898240 -0.109608 0.851521 0.060 Uiso 0.9063(10) 1 calc R U P B 1
H61C H 0.817701 -0.177569 0.808313 0.060 Uiso 0.9063(10) 1 calc R U P B 1
C31 C 0.6299(2) -0.2986(3) 1.3882(2) 0.0524(11) Uani 1 1 d . . . . .
C63 C 0.8623(2) 0.0995(3) 0.8484(2) 0.0406(10) Uani 0.9063(10) 1 d . U P B 1
H63A H 0.820316 0.060887 0.804285 0.061 Uiso 0.9063(10) 1 calc R U P B 1
H63B H 0.899382 0.074279 0.853713 0.061 Uiso 0.9063(10) 1 calc R U P B 1
H63C H 0.885878 0.145478 0.841247 0.061 Uiso 0.9063(10) 1 calc R U P B 1
C2 C 0.5291(2) -0.6897(2) 0.9156(2) 0.0414(10) Uani 0.9034(10) 1 d . U P A 1
H2A H 0.507495 -0.662782 0.891897 0.062 Uiso 0.9034(10) 1 calc R U P A 1
H2B H 0.489781 -0.720335 0.929211 0.062 Uiso 0.9034(10) 1 calc R U P A 1
H2C H 0.550431 -0.725807 0.879982 0.062 Uiso 0.9034(10) 1 calc R U P A 1
C65 C 0.9470(2) 0.1372(2) 1.1570(2) 0.0344(9) Uani 0.9063(10) 1 d D U P B 1
H65A H 0.993516 0.159283 1.196699 0.052 Uiso 0.9063(10) 1 calc R U P B 1
H65B H 0.937065 0.180221 1.149408 0.052 Uiso 0.9063(10) 1 calc R U P B 1
H65C H 0.952213 0.097171 1.109530 0.052 Uiso 0.9063(10) 1 calc R U P B 1
C33 C 0.9376(2) -0.5022(3) 1.1524(2) 0.0403(10) Uani 0.9034(10) 1 d . U P A 1
H33A H 0.972794 -0.456330 1.152377 0.060 Uiso 0.9034(10) 1 calc R U P A 1
H33B H 0.964738 -0.536429 1.158137 0.060 Uiso 0.9034(10) 1 calc R U P A 1
H33C H 0.914276 -0.483341 1.194724 0.060 Uiso 0.9034(10) 1 calc R U P A 1
C67 C 0.8676(2) -0.5154(2) 0.8445(2) 0.0364(9) Uani 0.9034(10) 1 d D U P A 1
H67A H 0.894236 -0.532499 0.804728 0.055 Uiso 0.9034(10) 1 calc R U P A 1
H67B H 0.897573 -0.506582 0.892151 0.055 Uiso 0.9034(10) 1 calc R U P A 1
H67C H 0.859761 -0.465640 0.851572 0.055 Uiso 0.9034(10) 1 calc R U P A 1
C17 C 0.4111(2) -0.0527(3) 0.7108(2) 0.058 Uani 1 1 d . . . . .
H17A H 0.438954 0.004721 0.736832 0.088 Uiso 1 1 calc R U . . .
H17B H 0.412020 -0.072979 0.747519 0.088 Uiso 1 1 calc R U . . .
H17C H 0.359017 -0.062340 0.687763 0.088 Uiso 1 1 calc R U . . .
C69 C 0.9365(2) -0.2468(2) 1.1506(2) 0.0410(10) Uani 0.9034(10) 1 d . U P A 1
H69A H 0.918271 -0.241687 1.195408 0.061 Uiso 0.9034(10) 1 calc R U P A 1
H69B H 0.961995 -0.193531 1.157204 0.061 Uiso 0.9034(10) 1 calc R U P A 1
H69C H 0.971825 -0.276458 1.144069 0.061 Uiso 0.9034(10) 1 calc R U P A 1
C35 C 0.6546(2) -0.3299(3) 1.1273(2) 0.0408(10) Uani 0.9034(10) 1 d D U P A 1
H35A H 0.629764 -0.299046 1.163146 0.061 Uiso 0.9034(10) 1 calc R U P A 1
H35B H 0.618250 -0.382492 1.090845 0.061 Uiso 0.9034(10) 1 calc R U P A 1
H35C H 0.674716 -0.301566 1.100202 0.061 Uiso 0.9034(10) 1 calc R U P A 1
C71 C 0.5567(2) -0.5736(3) 1.0447(3) 0.0470(11) Uani 0.9034(10) 1 d . U P A 1
H71A H 0.596452 -0.530266 1.088686 0.070 Uiso 0.9034(10) 1 calc R U P A 1
H71B H 0.522152 -0.605462 1.061252 0.070 Uiso 0.9034(10) 1 calc R U P A 1
H71C H 0.529056 -0.550869 1.020473 0.070 Uiso 0.9034(10) 1 calc R U P A 1
C9 C 0.5522(2) -0.1145(3) 0.4998(2) 0.059 Uani 1 1 d . . . . .
H9A H 0.588802 -0.060377 0.523469 0.088 Uiso 1 1 calc R U . . .
H9B H 0.517597 -0.123956 0.454491 0.088 Uiso 1 1 calc R U . . .
H9C H 0.578623 -0.153448 0.485469 0.088 Uiso 1 1 calc R U . . .
C73 C 0.6869(2) -0.8889(3) 0.5054(2) 0.0601(13) Uani 1 1 d . . . . .
H73A H 0.662569 -0.923126 0.525744 0.090 Uiso 1 1 calc R U . . .
H73B H 0.697957 -0.921641 0.457916 0.090 Uiso 1 1 calc R U . . .
H73C H 0.653369 -0.861894 0.495656 0.090 Uiso 1 1 calc R U . . .
C37 C 0.7931(3) -0.9111(3) 0.6232(3) 0.0606(12) Uani 1 1 d . . . . .
H37A H 0.815797 -0.896585 0.675625 0.091 Uiso 1 1 calc R U . . .
H37B H 0.815765 -0.946670 0.588717 0.091 Uiso 1 1 calc R U . . .
H37C H 0.738985 -0.938566 0.610748 0.091 Uiso 1 1 calc R U . . .
C75 C 0.5110(3) 0.0237(3) 0.6280(3) 0.056 Uani 1 1 d . . . . .
H75A H 0.468591 0.030200 0.601769 0.084 Uiso 1 1 calc R U . . .
H75B H 0.555147 0.037433 0.609612 0.084 Uiso 1 1 calc R U . . .
H75C H 0.522026 0.058932 0.682716 0.084 Uiso 1 1 calc R U . . .
C19 C 0.9366(2) -0.7552(3) 0.7094(2) 0.0639(14) Uani 1 1 d . . . . .
H19A H 0.960512 -0.698095 0.744985 0.096 Uiso 1 1 calc R U . . .
H19B H 0.972616 -0.775772 0.682710 0.096 Uiso 1 1 calc R U . . .
H19C H 0.920155 -0.783859 0.737408 0.096 Uiso 1 1 calc R U . . .
C77 C 0.5574(2) -0.2649(3) 1.2959(3) 0.0724(16) Uani 1 1 d . . . . .
H77A H 0.572104 -0.229488 1.273798 0.109 Uiso 1 1 calc R U . . .
H77B H 0.515776 -0.255040 1.318654 0.109 Uiso 1 1 calc R U . . .
H77C H 0.541561 -0.320655 1.256068 0.109 Uiso 1 1 calc R U . . .
C39 C 0.8029(2) -0.1220(3) 1.5084(2) 0.0671(14) Uani 1 1 d . . . . .
H39A H 0.838279 -0.147538 1.517408 0.101 Uiso 1 1 calc R U . . .
H39B H 0.791020 -0.091253 1.556031 0.101 Uiso 1 1 calc R U . . .
H39C H 0.825496 -0.086174 1.488886 0.101 Uiso 1 1 calc R U . . .
C79 C 0.6990(3) -0.1059(3) 1.3833(3) 0.0658(13) Uani 1 1 d . . . . .
H79A H 0.753118 -0.079357 1.394174 0.099 Uiso 1 1 calc R U . . .
H79B H 0.677528 -0.068977 1.417966 0.099 Uiso 1 1 calc R U . . .
H79C H 0.675139 -0.121784 1.330840 0.099 Uiso 1 1 calc R U . . .
C5 C 0.9181(3) -0.6337(3) 0.6486(3) 0.0664(14) Uani 1 1 d . . . . .
H5A H 0.891899 -0.596597 0.649085 0.100 Uiso 1 1 calc R U . . .
H5B H 0.949132 -0.639566 0.612208 0.100 Uiso 1 1 calc R U . . .
H5C H 0.950117 -0.612917 0.699329 0.100 Uiso 1 1 calc R U . . .
C81 C 0.3906(2) -0.2380(3) 0.6347(2) 0.057 Uani 1 1 d . . . . .
H81A H 0.404533 -0.217535 0.689686 0.086 Uiso 1 1 calc R U . . .
H81B H 0.400458 -0.288451 0.609194 0.086 Uiso 1 1 calc R U . . .
H81C H 0.337174 -0.247093 0.617834 0.086 Uiso 1 1 calc R U . . .
C41 C 0.4764(3) -0.2759(3) 0.5022(3) 0.064 Uani 1 1 d . . . . .
H41A H 0.525225 -0.270308 0.489978 0.096 Uiso 1 1 calc R U . . .
H41B H 0.436610 -0.298953 0.455693 0.096 Uiso 1 1 calc R U . . .
H41C H 0.468178 -0.311014 0.525392 0.096 Uiso 1 1 calc R U . . .
C83 C 0.7639(3) -0.7195(3) 0.5199(3) 0.0740(15) Uani 1 1 d . . . . .
H83A H 0.708943 -0.740209 0.505577 0.111 Uiso 1 1 calc R U . . .
H83B H 0.782546 -0.736528 0.474084 0.111 Uiso 1 1 calc R U . . .
H83C H 0.781271 -0.661083 0.548229 0.111 Uiso 1 1 calc R U . . .
C21 C 0.5741(3) -0.3792(3) 1.3660(3) 0.0771(16) Uani 1 1 d . . . . .
H21A H 0.547935 -0.404993 1.312247 0.116 Uiso 1 1 calc R U . . .
H21B H 0.537617 -0.372331 1.396822 0.116 Uiso 1 1 calc R U . . .
H21C H 0.600650 -0.412574 1.374610 0.116 Uiso 1 1 calc R U . . .
C85 C 0.7230(3) -0.2881(4) 1.4992(3) 0.0773(16) Uani 1 1 d . . . . .
H85A H 0.711978 -0.345976 1.470843 0.116 Uiso 1 1 calc R U . . .
H85B H 0.697254 -0.275944 1.540159 0.116 Uiso 1 1 calc R U . . .
H85C H 0.777235 -0.261457 1.520846 0.116 Uiso 1 1 calc R U . . .
C43 C 0.9717(4) 0.0718(5) 1.4208(4) 0.041 Uani 0.521(3) 1 d D U P B 1
C87 C 1.0111(4) 0.0441(4) 1.3638(4) 0.038 Uani 0.521(3) 1 d D U P B 1
C11 C 1.0492(4) 0.1114(4) 1.3554(4) 0.034 Uani 0.521(3) 1 d D U P B 1
C89 C 1.0339(4) 0.1785(4) 1.4065(4) 0.042 Uani 0.521(3) 1 d D U P B 1
C45 C 0.9872(5) 0.1545(5) 1.4478(4) 0.045 Uani 0.521(3) 1 d D U P B 1
C91 C 0.9586(5) 0.2095(7) 1.5072(5) 0.087 Uani 0.521(3) 1 d D U P B 1
H91A H 0.937970 0.240194 1.487792 0.130 Uiso 0.521(3) 1 calc R U P B 1
H91B H 0.999959 0.246127 1.552543 0.130 Uiso 0.521(3) 1 calc R U P B 1
H91C H 0.919257 0.178201 1.520179 0.130 Uiso 0.521(3) 1 calc R U P B 1
C23 C 1.0659(6) 0.2616(5) 1.4185(7) 0.080 Uani 0.521(3) 1 d D U P B 1
H23A H 1.082337 0.259926 1.373727 0.121 Uiso 0.521(3) 1 calc R U P B 1
H23B H 1.108910 0.291948 1.463102 0.121 Uiso 0.521(3) 1 calc R U P B 1
H23C H 1.027519 0.287368 1.426657 0.121 Uiso 0.521(3) 1 calc R U P B 1
C93 C 1.1011(4) 0.1087(6) 1.3040(4) 0.056 Uani 0.521(3) 1 d D U P B 1
H93A H 1.080529 0.057890 1.256818 0.084 Uiso 0.521(3) 1 calc R U P B 1
H93B H 1.150539 0.113432 1.329337 0.084 Uiso 0.521(3) 1 calc R U P B 1
H93C H 1.106012 0.152966 1.292480 0.084 Uiso 0.521(3) 1 calc R U P B 1
C47 C 1.0142(5) -0.0387(5) 1.3268(5) 0.063 Uani 0.521(3) 1 d D U P B 1
H47A H 0.966630 -0.076406 1.322031 0.094 Uiso 0.521(3) 1 calc R U P B 1
H47B H 1.055418 -0.041998 1.357788 0.094 Uiso 0.521(3) 1 calc R U P B 1
H47C H 1.022523 -0.051917 1.276317 0.094 Uiso 0.521(3) 1 calc R U P B 1
C95 C 0.9243(5) 0.0245(7) 1.4520(6) 0.084 Uani 0.521(3) 1 d D U P B 1
H95A H 0.890189 0.051835 1.475562 0.126 Uiso 0.521(3) 1 calc R U P B 1
H95B H 0.956937 0.020083 1.490105 0.126 Uiso 0.521(3) 1 calc R U P B 1
H95C H 0.894904 -0.028991 1.410686 0.126 Uiso 0.521(3) 1 calc R U P B 1
C87A C 0.9993(4) 0.0496(5) 1.3868(4) 0.036 Uani 0.479(3) 1 d D U P B 2
C11A C 1.0440(4) 0.0832(5) 1.3491(4) 0.040 Uani 0.479(3) 1 d D U P B 2
C89A C 1.0503(5) 0.1646(5) 1.3771(5) 0.047 Uani 0.479(3) 1 d D U P B 2
C45A C 1.0098(5) 0.1819(5) 1.4346(5) 0.048 Uani 0.479(3) 1 d D U P B 2
C91A C 1.0064(7) 0.2640(6) 1.4843(6) 0.082 Uani 0.479(3) 1 d D U P B 2
H91D H 0.967515 0.259266 1.511591 0.122 Uiso 0.479(3) 1 calc R U P B 2
H91E H 0.994340 0.287839 1.452615 0.122 Uiso 0.479(3) 1 calc R U P B 2
H91F H 1.055114 0.297998 1.520916 0.122 Uiso 0.479(3) 1 calc R U P B 2
C23A C 1.0947(5) 0.2233(6) 1.3552(6) 0.069 Uani 0.479(3) 1 d D U P B 2
H23D H 1.148310 0.231737 1.370235 0.103 Uiso 0.479(3) 1 calc R U P B 2
H23E H 1.085799 0.274167 1.381067 0.103 Uiso 0.479(3) 1 calc R U P B 2
H23F H 1.078877 0.202044 1.300216 0.103 Uiso 0.479(3) 1 calc R U P B 2
C93A C 1.0815(4) 0.0391(7) 1.2897(4) 0.063 Uani 0.479(3) 1 d D U P B 2
H93D H 1.134063 0.051500 1.313823 0.095 Uiso 0.479(3) 1 calc R U P B 2
H93E H 1.079347 0.055894 1.250509 0.095 Uiso 0.479(3) 1 calc R U P B 2
H93F H 1.055341 -0.018537 1.266505 0.095 Uiso 0.479(3) 1 calc R U P B 2
C47A C 0.9826(6) -0.0328(6) 1.3750(6) 0.066 Uani 0.479(3) 1 d D U P B 2
H47D H 1.027198 -0.037738 1.399475 0.098 Uiso 0.479(3) 1 calc R U P B 2
H47E H 0.968251 -0.070198 1.320566 0.098 Uiso 0.479(3) 1 calc R U P B 2
H47F H 0.941164 -0.045162 1.397332 0.098 Uiso 0.479(3) 1 calc R U P B 2
C95A C 0.9354(5) 0.1062(8) 1.4963(5) 0.074 Uani 0.479(3) 1 d D U P B 2
H95D H 0.887280 0.062606 1.469829 0.111 Uiso 0.479(3) 1 calc R U P B 2
H95E H 0.926320 0.156612 1.524584 0.111 Uiso 0.479(3) 1 calc R U P B 2
H95F H 0.964933 0.095707 1.531611 0.111 Uiso 0.479(3) 1 calc R U P B 2
Fe2A Fe 0.9534(5) 0.1223(5) 1.3431(5) 0.031(2) Uani 0.0937(10) 1 d . U P B 2
P6A P 0.8581(5) 0.0244(5) 1.1797(4) 0.0293(18) Uani 0.0937(10) 1 d D U P B 2
P14A P 0.8500(8) 0.0080(9) 1.2779(7) 0.046(2) Uani 0.0937(10) 1 d D U P B 2
P16A P 0.9410(5) 0.1402(6) 1.2379(6) 0.041(2) Uani 0.0937(10) 1 d D U P B 2
P3A P 0.8882(9) 0.2002(9) 1.3204(9) 0.052(4) Uani 0.0937(10) 1 d D U P B 2
P17A P 0.8249(13) 0.1140(10) 1.3462(13) 0.044(3) Uani 0.0937(10) 1 d D U P B 2
Fe3A Fe 0.5631(8) -0.0875(7) 0.6715(8) 0.028(2) Uani 0.0937(10) 1 d . U P B 2
P4A P 0.6301(5) -0.0899(5) 0.8165(4) 0.0286(17) Uani 0.0937(10) 1 d D U P B 2
P18A P 0.5949(5) -0.0001(6) 0.8023(5) 0.036(2) Uani 0.0937(10) 1 d D U P B 2
P20A P 0.6192(10) -0.1673(8) 0.6980(7) 0.043(3) Uani 0.0937(10) 1 d D U P B 2
P15A P 0.6689(9) 0.0289(8) 0.7392(9) 0.035(3) Uani 0.0937(10) 1 d D U P B 2
P2A P 0.6875(10) -0.0798(8) 0.6739(9) 0.041(3) Uani 0.0937(10) 1 d D U P B 2
C97 C 0.9057(19) -0.0416(19) 1.1266(17) 0.033(6) Uani 0.0937(10) 1 d D U P B 2
H97A H 0.941971 -0.046098 1.161793 0.050 Uiso 0.0937(10) 1 calc R U P B 2
H97B H 0.932160 -0.019962 1.097291 0.050 Uiso 0.0937(10) 1 calc R U P B 2
H97C H 0.868895 -0.094535 1.091978 0.050 Uiso 0.0937(10) 1 calc R U P B 2
P8A P 0.7232(5) -0.4028(5) 1.1865(4) 0.0290(17) Uani 0.0966(10) 1 d D U P A 2
P11A P 0.7018(5) -0.2945(5) 1.2041(5) 0.0375(19) Uani 0.0966(10) 1 d D U P A 2
P13A P 0.7715(10) -0.3622(9) 1.3047(7) 0.045(3) Uani 0.0966(10) 1 d D U P A 2
Fe5A Fe 0.7323(5) -0.2514(5) 1.3323(5) 0.0282(16) Uani 0.0966(10) 1 d . U P A 2
P9A P 0.8102(7) -0.2098(8) 1.2657(7) 0.043(3) Uani 0.0966(10) 1 d D U P A 2
P19A P 0.8464(12) -0.2402(9) 1.3508(11) 0.042(3) Uani 0.0966(10) 1 d D U P A 2
P1A P 0.7679(5) -0.6556(5) 0.8248(5) 0.0326(19) Uani 0.0966(10) 1 d D U P A 2
P10A P 0.8243(5) -0.6004(6) 0.7655(5) 0.0363(19) Uani 0.0966(10) 1 d D U P A 2
P5A P 0.7298(10) -0.6230(11) 0.6807(9) 0.036(3) Uani 0.0966(10) 1 d D U P A 2
P12A P 0.7101(9) -0.7709(8) 0.7268(8) 0.044(3) Uani 0.0966(10) 1 d D U P A 2
P7A P 0.6536(13) -0.7366(13) 0.6542(12) 0.039(3) Uani 0.0966(10) 1 d D U P A 2
Fe6A Fe 0.7854(7) -0.7255(9) 0.6617(8) 0.028(2) Uani 0.0966(10) 1 d . U P A 2
C98 C 0.8468(17) -0.667(2) 0.8737(17) 0.039(7) Uani 0.0966(10) 1 d D U P A 2
H98A H 0.872349 -0.694824 0.836825 0.059 Uiso 0.0966(10) 1 calc R U P A 2
H98B H 0.828704 -0.697340 0.899465 0.059 Uiso 0.0966(10) 1 calc R U P A 2
H98C H 0.881902 -0.613779 0.911087 0.059 Uiso 0.0966(10) 1 calc R U P A 2
C99 C 0.6329(14) -0.4794(19) 1.1575(19) 0.038(7) Uani 0.0966(10) 1 d D U P A 2
H99A H 0.606540 -0.463678 1.197712 0.057 Uiso 0.0966(10) 1 calc R U P A 2
H99B H 0.640308 -0.529978 1.148178 0.057 Uiso 0.0966(10) 1 calc R U P A 2
H99C H 0.602893 -0.486150 1.110884 0.057 Uiso 0.0966(10) 1 calc R U P A 2
C100 C 0.5556(15) -0.141(2) 0.845(2) 0.036(7) Uani 0.0937(10) 1 d D U P B 2
H10A H 0.546359 -0.102187 0.890064 0.054 Uiso 0.0937(10) 1 calc R U P B 2
H10B H 0.570620 -0.180125 0.855677 0.054 Uiso 0.0937(10) 1 calc R U P B 2
H10C H 0.509668 -0.168876 0.803326 0.054 Uiso 0.0937(10) 1 calc R U P B 2
C10A C 0.7166(15) -0.6007(19) 0.8872(17) 0.022(4) Uani 0.0966(10) 1 d D U P A 2
C16A C 0.6662(16) -0.6221(16) 0.9273(18) 0.023(4) Uani 0.0966(10) 1 d D U P A 2
C20A C 0.6339(18) -0.560(2) 0.9525(18) 0.021(4) Uani 0.0966(10) 1 d D U P A 2
H20A H 0.598692 -0.555722 0.982628 0.025 Uiso 0.0966(10) 1 calc R U P A 2
C24A C 0.7152(19) -0.529(2) 0.8868(18) 0.020(3) Uani 0.0966(10) 1 d D U P A 2
H24A H 0.744712 -0.502680 0.864332 0.024 Uiso 0.0966(10) 1 calc R U P A 2
C32A C 0.6619(19) -0.5041(17) 0.926(2) 0.018(3) Uani 0.0966(10) 1 d D U P A 2
C76A C 0.6249(14) -0.4459(15) 0.9242(14) 0.031(4) Uani 0.0966(10) 1 d D U P A 2
C78A C 0.6255(14) -0.7045(14) 0.9193(15) 0.035(6) Uani 0.0966(10) 1 d D U P A 2
C90A C 0.6847(19) -0.380(2) 0.920(2) 0.042(8) Uani 0.0966(10) 1 d D U P A 2
H90D H 0.721361 -0.346403 0.969705 0.063 Uiso 0.0966(10) 1 calc R U P A 2
H90E H 0.660731 -0.347261 0.907236 0.063 Uiso 0.0966(10) 1 calc R U P A 2
H90F H 0.710341 -0.404241 0.881515 0.063 Uiso 0.0966(10) 1 calc R U P A 2
C3A C 0.5914(16) -0.4138(19) 0.9922(14) 0.029(7) Uani 0.0966(10) 1 d D U P A 2
H3AA H 0.551204 -0.457766 0.989958 0.044 Uiso 0.0966(10) 1 calc R U P A 2
H3AB H 0.570929 -0.373333 0.990837 0.044 Uiso 0.0966(10) 1 calc R U P A 2
H3AC H 0.630639 -0.389866 1.039346 0.044 Uiso 0.0966(10) 1 calc R U P A 2
C7A C 0.5635(17) -0.4947(19) 0.8491(16) 0.039(7) Uani 0.0966(10) 1 d D U P A 2
H7AA H 0.586683 -0.513487 0.806673 0.058 Uiso 0.0966(10) 1 calc R U P A 2
H7AB H 0.535769 -0.461005 0.843287 0.058 Uiso 0.0966(10) 1 calc R U P A 2
H7AC H 0.528889 -0.540678 0.849532 0.058 Uiso 0.0966(10) 1 calc R U P A 2
C15A C 0.6774(18) -0.754(2) 0.914(2) 0.046(9) Uani 0.0966(10) 1 d D U P A 2
H15D H 0.680442 -0.781653 0.860857 0.069 Uiso 0.0966(10) 1 calc R U P A 2
H15E H 0.657103 -0.793994 0.929696 0.069 Uiso 0.0966(10) 1 calc R U P A 2
H15F H 0.727596 -0.719155 0.946284 0.069 Uiso 0.0966(10) 1 calc R U P A 2
C2A C 0.5619(18) -0.746(2) 0.8459(17) 0.049(8) Uani 0.0966(10) 1 d D U P A 2
H2AA H 0.520480 -0.725124 0.856158 0.073 Uiso 0.0966(10) 1 calc R U P A 2
H2AB H 0.543866 -0.803712 0.828134 0.073 Uiso 0.0966(10) 1 calc R U P A 2
H2AC H 0.580946 -0.735729 0.806813 0.073 Uiso 0.0966(10) 1 calc R U P A 2
C71A C 0.592(2) -0.694(3) 0.9879(18) 0.048(8) Uani 0.0966(10) 1 d D U P A 2
H71D H 0.626556 -0.647792 1.033896 0.073 Uiso 0.0966(10) 1 calc R U P A 2
H71E H 0.585100 -0.742310 0.993956 0.073 Uiso 0.0966(10) 1 calc R U P A 2
H71F H 0.543637 -0.686783 0.979317 0.073 Uiso 0.0966(10) 1 calc R U P A 2
C101 C 0.6128(2) -0.1904(3) 0.9777(3) 0.0406(11) Uani 0.9063(10) 1 d . U P B 1
H10D H 0.653174 -0.189251 1.013462 0.061 Uiso 0.9063(10) 1 calc R U P B 1
H10E H 0.628134 -0.197799 0.931025 0.061 Uiso 0.9063(10) 1 calc R U P B 1
H10F H 0.567331 -0.234712 0.965864 0.061 Uiso 0.9063(10) 1 calc R U P B 1
C1A C 0.8612(18) -0.481(2) 1.0545(18) 0.027(4) Uani 0.0966(10) 1 d D U P A 2
H1A H 0.891124 -0.512819 1.033337 0.032 Uiso 0.0966(10) 1 calc R U P A 2
C26A C 0.8139(19) -0.4923(19) 1.1003(19) 0.028(4) Uani 0.0966(10) 1 d D U P A 2
C30A C 0.857(2) -0.415(2) 1.045(2) 0.024(4) Uani 0.0966(10) 1 d D U P A 2
C38A C 0.7771(16) -0.434(2) 1.1166(15) 0.018(4) Uani 0.0966(10) 1 d D U P A 2
C40A C 0.8054(19) -0.386(2) 1.084(2) 0.021(4) Uani 0.0966(10) 1 d D U P A 2
H40A H 0.791795 -0.341767 1.087505 0.026 Uiso 0.0966(10) 1 calc R U P A 2
C52A C 0.8281(15) -0.5404(18) 1.1436(16) 0.037(5) Uani 0.0966(10) 1 d D U P A 2
C62A C 0.757(2) -0.565(3) 1.169(3) 0.100(14) Uani 0.0966(10) 1 d D U P A 2
H62D H 0.754500 -0.519157 1.213103 0.150 Uiso 0.0966(10) 1 calc R U P A 2
H62E H 0.757881 -0.607761 1.181478 0.150 Uiso 0.0966(10) 1 calc R U P A 2
H62F H 0.712371 -0.584874 1.127096 0.150 Uiso 0.0966(10) 1 calc R U P A 2
C84A C 0.9096(15) -0.3722(17) 1.0149(15) 0.038(5) Uani 0.0966(10) 1 d D U P A 2
C49A C 0.879(2) -0.324(2) 0.982(2) 0.045(9) Uani 0.0966(10) 1 d D U P A 2
H49D H 0.830762 -0.358747 0.944583 0.068 Uiso 0.0966(10) 1 calc R U P A 2
H49E H 0.914873 -0.305521 0.957031 0.068 Uiso 0.0966(10) 1 calc R U P A 2
H49F H 0.872227 -0.278395 1.022856 0.068 Uiso 0.0966(10) 1 calc R U P A 2
C51A C 0.9457(19) -0.4248(19) 0.9587(18) 0.038(7) Uani 0.0966(10) 1 d D U P A 2
H51D H 0.906364 -0.469905 0.915500 0.058 Uiso 0.0966(10) 1 calc R U P A 2
H51E H 0.975416 -0.445017 0.984063 0.058 Uiso 0.0966(10) 1 calc R U P A 2
H51F H 0.978477 -0.393204 0.940610 0.058 Uiso 0.0966(10) 1 calc R U P A 2
C55A C 0.844(3) -0.613(3) 1.086(3) 0.036(8) Uani 0.0966(10) 1 d D U P A 2
H55D H 0.797247 -0.653342 1.050649 0.054 Uiso 0.0966(10) 1 calc R U P A 2
H55E H 0.869508 -0.634802 1.112859 0.054 Uiso 0.0966(10) 1 calc R U P A 2
H55F H 0.877164 -0.595737 1.057786 0.054 Uiso 0.0966(10) 1 calc R U P A 2
C33A C 0.8958(17) -0.487(2) 1.2113(18) 0.043(7) Uani 0.0966(10) 1 d D U P A 2
H33D H 0.937214 -0.463063 1.195203 0.064 Uiso 0.0966(10) 1 calc R U P A 2
H33E H 0.911314 -0.519830 1.232009 0.064 Uiso 0.0966(10) 1 calc R U P A 2
H33F H 0.882489 -0.445491 1.250471 0.064 Uiso 0.0966(10) 1 calc R U P A 2
C69A C 0.9719(17) -0.3093(19) 1.0884(16) 0.037(7) Uani 0.0966(10) 1 d D U P A 2
H69D H 0.949202 -0.277782 1.126386 0.056 Uiso 0.0966(10) 1 calc R U P A 2
H69E H 1.008486 -0.273906 1.076735 0.056 Uiso 0.0966(10) 1 calc R U P A 2
H69F H 0.997292 -0.336711 1.108471 0.056 Uiso 0.0966(10) 1 calc R U P A 2
C74A C 0.9028(13) 0.1148(16) 0.9868(16) 0.040(5) Uani 0.0937(10) 1 d D U P B 2
C53A C 0.884(2) 0.193(2) 1.016(2) 0.043(9) Uani 0.0937(10) 1 d D U P B 2
H53D H 0.861305 0.199727 1.058303 0.064 Uiso 0.0937(10) 1 calc R U P B 2
H53E H 0.848849 0.190387 0.974626 0.064 Uiso 0.0937(10) 1 calc R U P B 2
H53F H 0.930272 0.238228 1.032503 0.064 Uiso 0.0937(10) 1 calc R U P B 2
C59A C 0.9642(19) 0.122(2) 1.0474(19) 0.048(9) Uani 0.0937(10) 1 d D U P B 2
H59D H 1.006452 0.170834 1.064737 0.071 Uiso 0.0937(10) 1 calc R U P B 2
H59E H 0.981397 0.075535 1.025898 0.071 Uiso 0.0937(10) 1 calc R U P B 2
H59F H 0.944129 0.122812 1.090339 0.071 Uiso 0.0937(10) 1 calc R U P B 2
C63A C 0.929(2) 0.102(2) 0.9140(17) 0.045(8) Uani 0.0937(10) 1 d D U P B 2
H63D H 0.890340 0.101237 0.877256 0.068 Uiso 0.0937(10) 1 calc R U P B 2
H63E H 0.938424 0.050777 0.892044 0.068 Uiso 0.0937(10) 1 calc R U P B 2
H63F H 0.975677 0.145331 0.926516 0.068 Uiso 0.0937(10) 1 calc R U P B 2
C25A C 0.804(2) -0.201(3) 0.913(2) 0.029(7) Uani 0.0937(10) 1 d D U P B 2
H25D H 0.810477 -0.252128 0.881974 0.044 Uiso 0.0937(10) 1 calc R U P B 2
H25E H 0.775767 -0.204926 0.949020 0.044 Uiso 0.0937(10) 1 calc R U P B 2
H25F H 0.853497 -0.159472 0.939840 0.044 Uiso 0.0937(10) 1 calc R U P B 2
C58A C 0.7608(14) -0.1781(14) 0.8599(15) 0.035(5) Uani 0.0937(10) 1 d D U P B 2
C61A C 0.797(2) -0.190(3) 0.7934(19) 0.043(7) Uani 0.0937(10) 1 d D U P B 2
H61D H 0.851056 -0.158529 0.813214 0.065 Uiso 0.0937(10) 1 calc R U P B 2
H61E H 0.773462 -0.171870 0.761367 0.065 Uiso 0.0937(10) 1 calc R U P B 2
H61F H 0.791031 -0.246475 0.763290 0.065 Uiso 0.0937(10) 1 calc R U P B 2
C80A C 0.6771(16) -0.230(3) 0.831(3) 0.099(14) Uani 0.0937(10) 1 d D U P B 2
H80D H 0.658581 -0.242793 0.778020 0.149 Uiso 0.0937(10) 1 calc R U P B 2
H80E H 0.648190 -0.201262 0.862273 0.149 Uiso 0.0937(10) 1 calc R U P B 2
H80F H 0.671367 -0.280008 0.833160 0.149 Uiso 0.0937(10) 1 calc R U P B 2
C1B C 0.7171(12) -0.054(2) 0.8852(15) 0.023(4) Uani 0.0937(10) 1 d D U P B 2
C1C C 0.756(2) 0.0284(18) 0.9165(19) 0.025(4) Uani 0.0937(10) 1 d D U P B 2
H1C H 0.736294 0.067102 0.907179 0.030 Uiso 0.0937(10) 1 calc R U P B 2
C1D C 0.8295(15) 0.0444(15) 0.9552(19) 0.026(4) Uani 0.0937(10) 1 d D U P B 2
C1E C 0.8349(14) -0.028(2) 0.9503(17) 0.024(4) Uani 0.0937(10) 1 d D U P B 2
H1E H 0.876658 -0.033870 0.975164 0.029 Uiso 0.0937(10) 1 calc R U P B 2
C1F C 0.7673(18) -0.0900(12) 0.9021(17) 0.024(3) Uani 0.0937(10) 1 d D U P B 2
C56A C 0.6715(13) -0.1248(14) 1.0802(13) 0.026(5) Uani 0.0937(10) 1 d D U P B 2
C68A C 0.6629(12) 0.1303(13) 1.0802(13) 0.024(4) Uani 0.0937(10) 1 d D U P B 2
C82A C 0.5943(15) 0.0996(19) 1.0143(15) 0.029(6) Uani 0.0937(10) 1 d D U P B 2
H82D H 0.553909 0.058632 1.016018 0.044 Uiso 0.0937(10) 1 calc R U P B 2
H82E H 0.608010 0.076655 0.966056 0.044 Uiso 0.0937(10) 1 calc R U P B 2
H82F H 0.577128 0.144064 1.018907 0.044 Uiso 0.0937(10) 1 calc R U P B 2
C94A C 0.6356(18) 0.156(2) 1.1540(15) 0.029(6) Uani 0.0937(10) 1 d D U P B 2
H94D H 0.625720 0.206510 1.167049 0.044 Uiso 0.0937(10) 1 calc R U P B 2
H94E H 0.674469 0.164162 1.195451 0.044 Uiso 0.0937(10) 1 calc R U P B 2
H94F H 0.589468 0.114889 1.146245 0.044 Uiso 0.0937(10) 1 calc R U P B 2
C96A C 0.639(2) -0.099(2) 1.1508(16) 0.039(8) Uani 0.0937(10) 1 d D U P B 2
H96D H 0.635216 -0.046414 1.165901 0.058 Uiso 0.0937(10) 1 calc R U P B 2
H96E H 0.673079 -0.097536 1.192554 0.058 Uiso 0.0937(10) 1 calc R U P B 2
H96F H 0.589715 -0.138097 1.138665 0.058 Uiso 0.0937(10) 1 calc R U P B 2
C13A C 0.7229(18) 0.2049(18) 1.088(3) 0.033(6) Uani 0.0937(10) 1 d D U P B 2
H13D H 0.735469 0.192969 1.039608 0.049 Uiso 0.0937(10) 1 calc R U P B 2
H13E H 0.768095 0.219698 1.126992 0.049 Uiso 0.0937(10) 1 calc R U P B 2
H13F H 0.703116 0.249294 1.103382 0.049 Uiso 0.0937(10) 1 calc R U P B 2
C27A C 0.6078(18) -0.185(2) 1.0079(16) 0.038(8) Uani 0.0937(10) 1 d D U P B 2
H27D H 0.578721 -0.228451 1.015501 0.058 Uiso 0.0937(10) 1 calc R U P B 2
H27E H 0.629429 -0.206393 0.964798 0.058 Uiso 0.0937(10) 1 calc R U P B 2
H27F H 0.574742 -0.157497 0.997717 0.058 Uiso 0.0937(10) 1 calc R U P B 2
C92 C 0.7283(18) -0.165(2) 1.0901(19) 0.041(8) Uani 0.0937(10) 1 d D U P B 2
H92A H 0.738947 -0.156102 1.142269 0.062 Uiso 0.0937(10) 1 calc R U P B 2
H92B H 0.774858 -0.141103 1.079725 0.062 Uiso 0.0937(10) 1 calc R U P B 2
H92C H 0.707644 -0.221937 1.054707 0.062 Uiso 0.0937(10) 1 calc R U P B 2
C1G C 0.6965(18) 0.0650(17) 1.0734(18) 0.022(3) Uani 0.0937(10) 1 d D U P B 2
C1H C 0.7706(16) 0.0834(14) 1.1127(16) 0.023(4) Uani 0.0937(10) 1 d D U P B 2
H1H H 0.809319 0.133753 1.134547 0.027 Uiso 0.0937(10) 1 calc R U P B 2
C1I C 0.7773(12) 0.0141(19) 1.1139(14) 0.022(3) Uani 0.0937(10) 1 d D U P B 2
C1J C 0.7072(16) -0.0481(13) 1.0746(19) 0.024(3) Uani 0.0937(10) 1 d D U P B 2
C1K C 0.6580(13) -0.0164(18) 1.049(2) 0.024(3) Uani 0.0937(10) 1 d D U P B 2
H1K H 0.607373 -0.045033 1.020105 0.028 Uiso 0.0937(10) 1 calc R U P B 2
C102 C 0.9766(5) 0.1119(7) 1.4411(5) 0.0427(18) Uani 0.479(3) 1 d . 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 C1 2.088(4) . ?
Fe1 C10 2.032(4) . ?
Fe1 C16 2.101(4) . ?
Fe1 C20 2.085(3) . ?
Fe1 C24 2.076(4) . ?
Fe1 C26 2.099(3) . ?
Fe1 C38 2.052(4) . ?
Fe1 C40 2.096(4) . ?
Fe1 C24A 2.10(3) . ?
Fe1 C32A 2.04(3) . ?
Fe1 C30A 2.01(4) . ?
Fe1 C38A 2.00(3) . ?
Fe4 C4 2.085(3) . ?
Fe4 C8 2.029(4) . ?
Fe4 C14 2.094(3) . ?
Fe4 C18 2.050(3) . ?
Fe4 C22 2.094(3) . ?
Fe4 C34 2.098(3) . ?
Fe4 C36 2.075(3) . ?
Fe4 C1B 2.00(3) . ?
Fe4 C1C 1.87(3) . ?
Fe4 C1D 1.96(3) . ?
Fe4 C1G 2.01(3) . ?
Fe4 C1H 2.05(3) . ?
Fe6 P10 2.294(3) . ?
Fe6 P12 2.3085(17) . ?
Fe6 P5 2.335(3) . ?
Fe6 P7 2.3444(16) . ?
Fe6 C44 2.103(4) . ?
Fe6 C46 2.108(4) . ?
Fe6 C64 2.095(4) . ?
Fe6 C70 2.103(4) . ?
Fe6 C72 2.094(4) . ?
Fe3 P18 2.3052(16) . ?
Fe3 P20 2.299(2) . ?
Fe3 P15 2.353(2) . ?
Fe3 P2 2.337(2) . ?
Fe3 C42 2.095(4) . ?
Fe3 C48 2.069(4) . ?
Fe3 C54 2.110(4) . ?
Fe3 C60 2.053(4) . ?
Fe3 C66 2.056(4) . ?
Fe2 P14 2.3069(13) . ?
Fe2 P16 2.2979(19) . ?
Fe2 P3 2.334(2) . ?
Fe2 P17 2.3428(16) . ?
Fe2 C43 2.068(7) . ?
Fe2 C87 2.069(6) . ?
Fe2 C11 2.076(7) . ?
Fe2 C89 2.099(7) . ?
Fe2 C45 2.111(8) . ?
Fe5 P11 2.3041(16) . ?
Fe5 P13 2.2947(14) . ?
Fe5 P9 2.370(3) . ?
Fe5 P19 2.331(2) . ?
Fe5 C50 2.058(4) . ?
Fe5 C86 2.095(4) . ?
Fe5 C88 2.091(4) . ?
Fe5 C29 2.085(4) . ?
Fe5 C31 2.067(4) . ?
P1 P10 2.1577(17) . ?
P1 P12 2.1494(13) . ?
P1 C24 1.807(4) . ?
P1 C67 1.814(4) . ?
P4 P18 2.1519(18) . ?
P4 P20 2.1495(14) . ?
P4 C34 1.802(4) . ?
P4 C57 1.820(4) . ?
P6 P14 2.1480(13) . ?
P6 P16 2.1573(15) . ?
P6 C36 1.807(3) . ?
P6 C65 1.816(4) . ?
P8 P11 2.1508(16) . ?
P8 P13 2.1460(14) . ?
P8 C40 1.813(4) . ?
P8 C35 1.812(4) . ?
P10 P5 2.143(2) . ?
P12 P7 2.1354(18) . ?
P14 P17 2.1357(18) . ?
P16 P3 2.148(2) . ?
P18 P15 2.129(2) . ?
P20 P2 2.130(2) . ?
P5 P7 2.144(3) . ?
P11 P9 2.137(3) . ?
P3 P17 2.138(2) . ?
P13 P19 2.122(2) . ?
P15 P2 2.147(2) . ?
P9 P19 2.139(3) . ?
C1 H1 0.9500 . ?
C1 C26 1.417(5) . ?
C1 C30 1.422(5) . ?
C4 H4 0.9500 . ?
C4 C6 1.418(5) . ?
C4 C12 1.432(5) . ?
C6 C8 1.419(5) . ?
C6 C56 1.511(5) . ?
C8 H8 0.9500 . ?
C8 C36 1.446(5) . ?
C10 H10 0.9500 . ?
C10 C16 1.418(5) . ?
C10 C24 1.438(5) . ?
C12 C36 1.436(5) . ?
C12 C68 1.531(5) . ?
C14 C18 1.433(5) . ?
C14 C22 1.420(5) . ?
C14 C58 1.514(5) . ?
C16 C20 1.426(5) . ?
C16 C78 1.506(5) . ?
C18 H18 0.9500 . ?
C18 C34 1.438(5) . ?
C20 H20 0.9500 . ?
C20 C32 1.423(5) . ?
C22 H22 0.9500 . ?
C22 C28 1.429(5) . ?
C24 C32 1.443(5) . ?
C26 C38 1.423(5) . ?
C26 C52 1.521(5) . ?
C28 C34 1.449(5) . ?
C28 C74 1.526(5) . ?
C30 C40 1.441(5) . ?
C30 C84 1.532(5) . ?
C32 C76 1.516(5) . ?
C38 H38 0.9500 . ?
C38 C40 1.440(5) . ?
C42 C54 1.429(5) . ?
C42 C66 1.424(5) . ?
C42 C9 1.500(5) . ?
C42 Fe3A 2.179(16) . ?
C44 C46 1.415(6) . ?
C44 C72 1.437(5) . ?
C44 C37 1.485(6) . ?
C44 Fe6A 2.162(17) . ?
C46 C70 1.413(6) . ?
C46 C19 1.503(5) . ?
C46 Fe6A 1.971(16) . ?
C48 C54 1.434(5) . ?
C48 C60 1.428(6) . ?
C48 C17 1.499(5) . ?
C48 Fe3A 2.159(15) . ?
C50 C88 1.423(6) . ?
C50 C31 1.406(6) . ?
C50 C77 1.506(6) . ?
C50 Fe5A 2.189(9) . ?
C52 C62 1.528(7) . ?
C52 C55 1.524(5) . ?
C52 C33 1.543(5) . ?
C54 C75 1.483(5) . ?
C54 Fe3A 2.021(17) . ?
C56 C96 1.545(5) . ?
C56 C27 1.526(5) . ?
C56 C101 1.521(6) . ?
C58 C80 1.525(6) . ?
C58 C25 1.515(5) . ?
C58 C61 1.542(5) . ?
C60 C66 1.428(5) . ?
C60 C81 1.497(5) . ?
C60 Fe3A 2.405(12) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C64 C70 1.410(5) . ?
C64 C72 1.410(6) . ?
C64 C83 1.514(6) . ?
C64 Fe6A 1.748(12) . ?
C66 C41 1.499(6) . ?
C66 Fe3A 2.403(13) . ?
C68 C82 1.532(5) . ?
C68 C94 1.535(5) . ?
C68 C13 1.517(5) . ?
C70 C5 1.501(6) . ?
C70 Fe6A 1.703(11) . ?
C72 C73 1.501(5) . ?
C72 Fe6A 2.034(15) . ?
C74 C53 1.519(5) . ?
C74 C59 1.540(6) . ?
C74 C63 1.543(5) . ?
C76 C90 1.531(5) . ?
C76 C3 1.532(5) . ?
C76 C7 1.540(5) . ?
C78 C15 1.521(6) . ?
C78 C2 1.545(5) . ?
C78 C71 1.529(5) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C84 C49 1.521(5) . ?
C84 C51 1.527(6) . ?
C84 C69 1.539(5) . ?
C86 C88 1.466(6) . ?
C86 C29 1.405(6) . ?
C86 C39 1.491(5) . ?
C86 Fe5A 2.192(9) . ?
C88 C79 1.470(6) . ?
C88 Fe5A 1.950(10) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C29 C31 1.394(6) . ?
C29 C85 1.514(6) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C31 C21 1.510(6) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C43 C87 1.430(7) . ?
C43 C45 1.412(8) . ?
C43 C95 1.512(8) . ?
C87 C11 1.431(8) . ?
C87 C47 1.492(8) . ?
C11 C89 1.409(8) . ?
C11 C93 1.504(7) . ?
C89 C45 1.415(8) . ?
C89 C23 1.492(8) . ?
C45 C91 1.494(8) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C87A C11A 1.426(9) . ?
C87A C47A 1.476(10) . ?
C87A Fe2A 2.264(13) . ?
C87A C102 1.454(10) . ?
C11A C89A 1.417(9) . ?
C11A C93A 1.521(8) . ?
C11A Fe2A 2.069(12) . ?
C89A C45A 1.432(9) . ?
C89A C23A 1.508(10) . ?
C89A Fe2A 1.737(11) . ?
C45A C91A 1.515(10) . ?
C45A Fe2A 1.730(12) . ?
C45A C102 1.432(13) . ?
C91A H91D 0.9800 . ?
C91A H91E 0.9800 . ?
C91A H91F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C93A H93D 0.9800 . ?
C93A H93E 0.9800 . ?
C93A H93F 0.9800 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C95A H95D 0.9800 . ?
C95A H95E 0.9800 . ?
C95A H95F 0.9800 . ?
C95A C102 1.459(11) . ?
Fe2A P14A 2.303(16) . ?
Fe2A P16A 2.293(15) . ?
Fe2A P3A 2.35(2) . ?
Fe2A P17A 2.42(3) . ?
Fe2A C102 2.083(13) . ?
P6A P14A 2.155(12) . ?
P6A P16A 2.129(10) . ?
P6A C97 1.810(18) . ?
P6A C1I 1.819(16) . ?
P14A P17A 2.158(14) . ?
P16A P3A 2.112(12) . ?
P3A P17A 2.117(14) . ?
Fe3A P18A 2.346(17) . ?
Fe3A P20A 2.31(3) . ?
Fe3A P15A 2.352(17) . ?
Fe3A P2A 2.33(2) . ?
P4A P18A 2.156(10) . ?
P4A P20A 2.162(12) . ?
P4A C100 1.818(19) . ?
P4A C1B 1.793(16) . ?
P18A P15A 2.133(12) . ?
P20A P2A 2.152(13) . ?
P15A P2A 2.122(13) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
P8A P11A 2.157(10) . ?
P8A P13A 2.161(12) . ?
P8A C99 1.812(19) . ?
P8A C38A 1.822(18) . ?
P11A Fe5A 2.295(12) . ?
P11A P9A 2.118(12) . ?
P13A Fe5A 2.342(19) . ?
P13A P19A 2.172(14) . ?
Fe5A P9A 2.337(13) . ?
Fe5A P19A 2.10(2) . ?
P9A P19A 2.146(14) . ?
P1A P10A 2.142(10) . ?
P1A P12A 2.160(12) . ?
P1A C98 1.811(18) . ?
P1A C10A 1.83(3) . ?
P10A P5A 2.145(13) . ?
P10A Fe6A 2.301(18) . ?
P5A P7A 2.133(14) . ?
P5A Fe6A 2.42(3) . ?
P12A P7A 2.150(14) . ?
P12A Fe6A 2.318(16) . ?
P7A Fe6A 2.44(3) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C10A C16A 1.421(15) . ?
C10A C24A 1.420(15) . ?
C16A C20A 1.436(15) . ?
C16A C78A 1.539(19) . ?
C20A H20A 0.9500 . ?
C20A C32A 1.425(15) . ?
C24A H24A 0.9500 . ?
C24A C32A 1.414(15) . ?
C32A C76A 1.497(19) . ?
C76A C90A 1.532(19) . ?
C76A C3A 1.532(18) . ?
C76A C7A 1.539(18) . ?
C78A C15A 1.538(18) . ?
C78A C2A 1.543(18) . ?
C78A C71A 1.544(19) . ?
C90A H90D 0.9800 . ?
C90A H90E 0.9800 . ?
C90A H90F 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C71A H71D 0.9800 . ?
C71A H71E 0.9800 . ?
C71A H71F 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C1A H1A 0.9500 . ?
C1A C26A 1.407(15) . ?
C1A C30A 1.417(15) . ?
C26A C38A 1.423(15) . ?
C26A C52A 1.59(4) . ?
C30A C40A 1.407(15) . ?
C30A C84A 1.49(5) . ?
C38A C40A 1.410(15) . ?
C40A H40A 0.9500 . ?
C52A C62A 1.540(19) . ?
C52A C55A 1.53(2) . ?
C52A C33A 1.522(19) . ?
C62A H62D 0.9800 . ?
C62A H62E 0.9800 . ?
C62A H62F 0.9800 . ?
C84A C49A 1.549(19) . ?
C84A C51A 1.535(18) . ?
C84A C69A 1.557(19) . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C51A H51D 0.9800 . ?
C51A H51E 0.9800 . ?
C51A H51F 0.9800 . ?
C55A H55D 0.9800 . ?
C55A H55E 0.9800 . ?
C55A H55F 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C69A H69D 0.9800 . ?
C69A H69E 0.9800 . ?
C69A H69F 0.9800 . ?
C74A C53A 1.544(19) . ?
C74A C59A 1.527(19) . ?
C74A C63A 1.544(19) . ?
C74A C1D 1.529(19) . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 0.9800 . ?
C59A H59D 0.9800 . ?
C59A H59E 0.9800 . ?
C59A H59F 0.9800 . ?
C63A H63D 0.9800 . ?
C63A H63E 0.9800 . ?
C63A H63F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C25A C58A 1.547(18) . ?
C58A C61A 1.538(18) . ?
C58A C80A 1.544(18) . ?
C58A C1F 1.533(18) . ?
C61A H61D 0.9800 . ?
C61A H61E 0.9800 . ?
C61A H61F 0.9800 . ?
C80A H80D 0.9800 . ?
C80A H80E 0.9800 . ?
C80A H80F 0.9800 . ?
C1B C1C 1.413(13) . ?
C1B C1F 1.409(12) . ?
C1C H1C 1.0000 . ?
C1C C1D 1.415(12) . ?
C1D C1E 1.416(12) . ?
C1E H1E 0.9500 . ?
C1E C1F 1.412(12) . ?
C56A C96A 1.545(18) . ?
C56A C27A 1.546(18) . ?
C56A C92 1.527(18) . ?
C56A C1J 1.549(16) . ?
C68A C82A 1.535(18) . ?
C68A C94A 1.552(18) . ?
C68A C13A 1.547(18) . ?
C68A C1G 1.535(16) . ?
C82A H82D 0.9800 . ?
C82A H82E 0.9800 . ?
C82A H82F 0.9800 . ?
C94A H94D 0.9800 . ?
C94A H94E 0.9800 . ?
C94A H94F 0.9800 . ?
C96A H96D 0.9800 . ?
C96A H96E 0.9800 . ?
C96A H96F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C1G C1H 1.411(12) . ?
C1G C1K 1.412(13) . ?
C1H H1H 0.9500 . ?
C1H C1I 1.412(12) . ?
C1I C1J 1.418(12) . ?
C1J C1K 1.411(12) . ?
C1K H1K 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
C1 Fe1 C16 157.63(16) . . ?
C1 Fe1 C26 39.54(14) . . ?
C1 Fe1 C40 66.47(15) . . ?
C10 Fe1 C1 124.28(15) . . ?
C10 Fe1 C16 40.11(14) . . ?
C10 Fe1 C20 66.74(14) . . ?
C10 Fe1 C24 40.97(14) . . ?
C10 Fe1 C26 104.72(14) . . ?
C10 Fe1 C38 117.49(16) . . ?
C10 Fe1 C40 153.92(17) . . ?
C20 Fe1 C1 162.09(17) . . ?
C20 Fe1 C16 39.82(13) . . ?
C20 Fe1 C26 157.53(17) . . ?
C20 Fe1 C40 110.39(14) . . ?
C24 Fe1 C1 111.11(15) . . ?
C24 Fe1 C16 68.03(14) . . ?
C24 Fe1 C20 66.71(14) . . ?
C24 Fe1 C26 121.43(16) . . ?
C24 Fe1 C40 164.12(18) . . ?
C26 Fe1 C16 120.34(16) . . ?
C38 Fe1 C1 66.56(15) . . ?
C38 Fe1 C16 104.09(14) . . ?
C38 Fe1 C20 123.53(16) . . ?
C38 Fe1 C24 154.50(18) . . ?
C38 Fe1 C26 40.08(14) . . ?
C38 Fe1 C40 40.61(13) . . ?
C40 Fe1 C16 120.59(16) . . ?
C40 Fe1 C26 67.57(14) . . ?
C32A Fe1 C24A 40.0(6) . . ?
C30A Fe1 C24A 110.1(14) . . ?
C30A Fe1 C32A 132.5(15) . . ?
C38A Fe1 C24A 168.6(15) . . ?
C38A Fe1 C32A 131.5(13) . . ?
C38A Fe1 C30A 69.9(12) . . ?
C4 Fe4 C14 157.05(17) . . ?
C4 Fe4 C22 162.37(17) . . ?
C4 Fe4 C34 109.95(14) . . ?
C8 Fe4 C4 66.84(14) . . ?
C8 Fe4 C14 104.26(14) . . ?
C8 Fe4 C18 117.02(15) . . ?
C8 Fe4 C22 124.47(15) . . ?
C8 Fe4 C34 153.29(17) . . ?
C8 Fe4 C36 41.24(15) . . ?
C14 Fe4 C34 67.93(14) . . ?
C18 Fe4 C4 122.87(15) . . ?
C18 Fe4 C14 40.43(13) . . ?
C18 Fe4 C22 66.67(13) . . ?
C18 Fe4 C34 40.54(13) . . ?
C18 Fe4 C36 154.42(17) . . ?
C22 Fe4 C14 39.64(13) . . ?
C22 Fe4 C34 66.56(13) . . ?
C36 Fe4 C4 67.02(14) . . ?
C36 Fe4 C14 121.17(15) . . ?
C36 Fe4 C22 111.34(13) . . ?
C36 Fe4 C34 164.40(17) . . ?
C1B Fe4 C1G 130.0(12) . . ?
C1B Fe4 C1H 169.5(13) . . ?
C1C Fe4 C1B 42.6(6) . . ?
C1C Fe4 C1D 43.3(7) . . ?
C1C Fe4 C1G 118.2(10) . . ?
C1C Fe4 C1H 132.1(12) . . ?
C1D Fe4 C1B 70.3(8) . . ?
C1D Fe4 C1G 133.7(12) . . ?
C1D Fe4 C1H 112.2(10) . . ?
C1G Fe4 C1H 40.7(6) . . ?
P10 Fe6 P12 88.53(7) . . ?
P10 Fe6 P5 55.14(7) . . ?
P10 Fe6 P7 93.83(8) . . ?
P12 Fe6 P5 93.56(7) . . ?
P12 Fe6 P7 54.63(5) . . ?
P5 Fe6 P7 54.54(7) . . ?
C44 Fe6 P10 161.69(13) . . ?
C44 Fe6 P12 109.06(13) . . ?
C44 Fe6 P5 126.09(14) . . ?
C44 Fe6 P7 100.45(13) . . ?
C44 Fe6 C46 39.27(16) . . ?
C46 Fe6 P10 137.27(15) . . ?
C46 Fe6 P12 94.72(11) . . ?
C46 Fe6 P5 165.22(14) . . ?
C46 Fe6 P7 122.41(14) . . ?
C64 Fe6 P10 95.51(13) . . ?
C64 Fe6 P12 154.42(14) . . ?
C64 Fe6 P5 109.48(14) . . ?
C64 Fe6 P7 149.47(15) . . ?
C64 Fe6 C44 66.45(16) . . ?
C64 Fe6 C46 65.47(15) . . ?
C64 Fe6 C70 39.24(15) . . ?
C70 Fe6 P10 101.90(13) . . ?
C70 Fe6 P12 115.22(13) . . ?
C70 Fe6 P5 143.83(15) . . ?
C70 Fe6 P7 161.33(15) . . ?
C70 Fe6 C44 66.53(16) . . ?
C70 Fe6 C46 39.20(16) . . ?
C72 Fe6 P10 123.16(14) . . ?
C72 Fe6 P12 147.98(14) . . ?
C72 Fe6 P5 101.03(12) . . ?
C72 Fe6 P7 113.01(14) . . ?
C72 Fe6 C44 40.05(15) . . ?
C72 Fe6 C46 65.97(14) . . ?
C72 Fe6 C64 39.35(17) . . ?
C72 Fe6 C70 66.31(16) . . ?
P18 Fe3 P15 54.38(6) . . ?
P18 Fe3 P2 93.50(8) . . ?
P20 Fe3 P18 88.83(7) . . ?
P20 Fe3 P15 93.43(8) . . ?
P20 Fe3 P2 54.68(6) . . ?
P2 Fe3 P15 54.49(7) . . ?
C42 Fe3 P18 107.99(13) . . ?
C42 Fe3 P20 162.81(12) . . ?
C42 Fe3 P15 99.23(12) . . ?
C42 Fe3 P2 125.44(13) . . ?
C42 Fe3 C54 39.73(15) . . ?
C48 Fe3 P18 115.81(13) . . ?
C48 Fe3 P20 102.63(12) . . ?
C48 Fe3 P15 161.33(14) . . ?
C48 Fe3 P2 143.75(14) . . ?
C48 Fe3 C42 67.29(14) . . ?
C48 Fe3 C54 40.12(14) . . ?
C54 Fe3 P18 93.79(12) . . ?
C54 Fe3 P20 138.43(13) . . ?
C54 Fe3 P15 121.38(13) . . ?
C54 Fe3 P2 165.12(13) . . ?
C60 Fe3 P18 156.32(15) . . ?
C60 Fe3 P20 95.49(12) . . ?
C60 Fe3 P15 147.89(13) . . ?
C60 Fe3 P2 108.00(13) . . ?
C60 Fe3 C42 67.70(14) . . ?
C60 Fe3 C48 40.53(15) . . ?
C60 Fe3 C54 67.74(16) . . ?
C60 Fe3 C66 40.67(14) . . ?
C66 Fe3 P18 146.33(15) . . ?
C66 Fe3 P20 123.99(13) . . ?
C66 Fe3 P15 110.64(13) . . ?
C66 Fe3 P2 99.77(13) . . ?
C66 Fe3 C42 40.11(15) . . ?
C66 Fe3 C48 67.96(15) . . ?
C66 Fe3 C54 67.44(16) . . ?
P14 Fe2 P3 93.56(6) . . ?
P14 Fe2 P17 54.68(5) . . ?
P16 Fe2 P14 88.53(5) . . ?
P16 Fe2 P3 55.25(6) . . ?
P16 Fe2 P17 93.79(6) . . ?
P3 Fe2 P17 54.40(6) . . ?
C43 Fe2 P14 129.2(2) . . ?
C43 Fe2 P16 141.0(2) . . ?
C43 Fe2 P3 105.9(2) . . ?
C43 Fe2 P17 100.5(2) . . ?
C43 Fe2 C87 40.4(2) . . ?
C43 Fe2 C11 67.3(2) . . ?
C43 Fe2 C89 66.7(3) . . ?
C43 Fe2 C45 39.5(2) . . ?
C87 Fe2 P14 97.97(19) . . ?
C87 Fe2 P16 161.28(19) . . ?
C87 Fe2 P3 140.9(2) . . ?
C87 Fe2 P17 104.32(19) . . ?
C87 Fe2 C11 40.4(2) . . ?
C87 Fe2 C89 67.1(3) . . ?
C87 Fe2 C45 66.9(3) . . ?
C11 Fe2 P14 100.91(19) . . ?
C11 Fe2 P16 121.17(19) . . ?
C11 Fe2 P3 165.1(2) . . ?
C11 Fe2 P17 138.4(2) . . ?
C11 Fe2 C89 39.4(2) . . ?
C11 Fe2 C45 66.2(3) . . ?
C89 Fe2 P14 134.0(2) . . ?
C89 Fe2 P16 95.79(19) . . ?
C89 Fe2 P3 126.1(2) . . ?
C89 Fe2 P17 167.1(2) . . ?
C89 Fe2 C45 39.3(2) . . ?
C45 Fe2 P14 164.6(2) . . ?
C45 Fe2 P16 105.2(2) . . ?
C45 Fe2 P3 99.9(2) . . ?
C45 Fe2 P17 129.4(2) . . ?
P11 Fe5 P9 54.40(7) . . ?
P11 Fe5 P19 93.71(7) . . ?
P13 Fe5 P11 88.72(5) . . ?
P13 Fe5 P9 92.64(6) . . ?
P13 Fe5 P19 54.59(6) . . ?
P19 Fe5 P9 54.13(8) . . ?
C50 Fe5 P11 116.31(14) . . ?
C50 Fe5 P13 102.74(12) . . ?
C50 Fe5 P9 162.20(14) . . ?
C50 Fe5 P19 143.20(14) . . ?
C50 Fe5 C86 67.47(15) . . ?
C50 Fe5 C88 40.12(16) . . ?
C50 Fe5 C29 66.27(17) . . ?
C50 Fe5 C31 39.86(17) . . ?
C86 Fe5 P11 110.54(13) . . ?
C86 Fe5 P13 160.62(13) . . ?
C86 Fe5 P9 100.21(12) . . ?
C86 Fe5 P19 123.32(13) . . ?
C88 Fe5 P11 94.66(13) . . ?
C88 Fe5 P13 138.87(13) . . ?
C88 Fe5 P9 122.26(13) . . ?
C88 Fe5 P19 164.26(14) . . ?
C88 Fe5 C86 41.00(16) . . ?
C29 Fe5 P11 148.71(14) . . ?
C29 Fe5 P13 121.96(14) . . ?
C29 Fe5 P9 112.91(14) . . ?
C29 Fe5 P19 99.39(14) . . ?
C29 Fe5 C86 39.28(16) . . ?
C29 Fe5 C88 67.04(18) . . ?
C31 Fe5 P11 156.06(15) . . ?
C31 Fe5 P13 94.78(13) . . ?
C31 Fe5 P9 148.58(16) . . ?
C31 Fe5 P19 107.62(15) . . ?
C31 Fe5 C86 66.82(16) . . ?
C31 Fe5 C88 67.42(17) . . ?
C31 Fe5 C29 39.23(17) . . ?
P12 P1 P10 96.46(7) . . ?
C24 P1 P10 120.91(14) . . ?
C24 P1 P12 116.62(15) . . ?
C24 P1 C67 109.94(18) . . ?
C67 P1 P10 106.16(14) . . ?
C67 P1 P12 104.95(14) . . ?
P20 P4 P18 97.04(6) . . ?
C34 P4 P18 121.03(12) . . ?
C34 P4 P20 116.26(15) . . ?
C34 P4 C57 110.04(18) . . ?
C57 P4 P18 106.04(15) . . ?
C57 P4 P20 104.59(15) . . ?
P14 P6 P16 96.59(6) . . ?
C36 P6 P14 116.57(15) . . ?
C36 P6 P16 121.19(13) . . ?
C36 P6 C65 109.39(17) . . ?
C65 P6 P14 105.20(13) . . ?
C65 P6 P16 106.18(14) . . ?
P13 P8 P11 96.89(6) . . ?
C40 P8 P11 121.00(13) . . ?
C40 P8 P13 116.27(16) . . ?
C35 P8 P11 106.39(15) . . ?
C35 P8 P13 104.10(15) . . ?
C35 P8 C40 110.27(18) . . ?
P1 P10 Fe6 87.15(7) . . ?
P5 P10 Fe6 63.41(9) . . ?
P5 P10 P1 99.60(8) . . ?
P1 P12 Fe6 86.97(6) . . ?
P7 P12 Fe6 63.54(5) . . ?
P7 P12 P1 99.90(7) . . ?
P6 P14 Fe2 86.96(5) . . ?
P17 P14 Fe2 63.52(5) . . ?
P17 P14 P6 100.05(6) . . ?
P6 P16 Fe2 86.97(6) . . ?
P3 P16 Fe2 63.24(8) . . ?
P3 P16 P6 99.69(8) . . ?
P4 P18 Fe3 86.30(7) . . ?
P15 P18 Fe3 63.95(7) . . ?
P15 P18 P4 100.39(9) . . ?
P4 P20 Fe3 86.50(5) . . ?
P2 P20 Fe3 63.57(7) . . ?
P2 P20 P4 100.49(6) . . ?
P10 P5 Fe6 61.45(8) . . ?
P10 P5 P7 104.42(10) . . ?
P7 P5 Fe6 62.95(8) . . ?
P8 P11 Fe5 86.39(6) . . ?
P9 P11 Fe5 64.37(9) . . ?
P9 P11 P8 99.49(9) . . ?
P16 P3 Fe2 61.51(7) . . ?
P17 P3 Fe2 63.00(7) . . ?
P17 P3 P16 104.47(9) . . ?
P8 P13 Fe5 86.74(5) . . ?
P19 P13 Fe5 63.57(7) . . ?
P19 P13 P8 100.69(7) . . ?
P12 P7 Fe6 61.83(6) . . ?
P12 P7 P5 104.50(9) . . ?
P5 P7 Fe6 62.51(8) . . ?
P18 P15 Fe3 61.67(6) . . ?
P18 P15 P2 104.54(8) . . ?
P2 P15 Fe3 62.39(7) . . ?
P20 P2 Fe3 61.75(7) . . ?
P20 P2 P15 104.72(8) . . ?
P15 P2 Fe3 63.12(8) . . ?
P14 P17 Fe2 61.80(5) . . ?
P14 P17 P3 104.63(9) . . ?
P3 P17 Fe2 62.60(7) . . ?
P11 P9 Fe5 61.23(7) . . ?
P11 P9 P19 104.52(11) . . ?
P19 P9 Fe5 62.01(9) . . ?
P13 P19 Fe5 61.83(6) . . ?
P13 P19 P9 104.72(10) . . ?
P9 P19 Fe5 63.87(9) . . ?
Fe1 C1 H1 123.1 . . ?
C26 C1 Fe1 70.6(2) . . ?
C26 C1 H1 124.7 . . ?
C26 C1 C30 110.7(4) . . ?
C30 C1 Fe1 73.1(2) . . ?
C30 C1 H1 124.7 . . ?
Fe4 C4 H4 123.9 . . ?
C6 C4 Fe4 70.7(2) . . ?
C6 C4 H4 124.7 . . ?
C6 C4 C12 110.7(3) . . ?
C12 C4 Fe4 72.24(19) . . ?
C12 C4 H4 124.7 . . ?
C4 C6 Fe4 69.7(2) . . ?
C4 C6 C8 106.1(3) . . ?
C4 C6 C56 124.7(3) . . ?
C8 C6 Fe4 67.3(2) . . ?
C8 C6 C56 127.4(4) . . ?
C56 C6 Fe4 139.6(3) . . ?
Fe4 C8 H8 122.7 . . ?
C6 C8 Fe4 72.6(2) . . ?
C6 C8 H8 125.2 . . ?
C6 C8 C36 109.6(3) . . ?
C36 C8 Fe4 71.1(2) . . ?
C36 C8 H8 125.2 . . ?
Fe1 C10 H10 122.7 . . ?
C16 C10 Fe1 72.6(2) . . ?
C16 C10 H10 125.1 . . ?
C16 C10 C24 109.8(3) . . ?
C24 C10 Fe1 71.2(2) . . ?
C24 C10 H10 125.1 . . ?
C4 C12 Fe4 68.15(19) . . ?
C4 C12 C36 106.4(3) . . ?
C4 C12 C68 121.4(3) . . ?
C36 C12 Fe4 67.68(19) . . ?
C36 C12 C68 129.3(4) . . ?
C68 C12 Fe4 143.5(2) . . ?
C18 C14 Fe4 68.14(19) . . ?
C18 C14 C58 126.0(4) . . ?
C22 C14 Fe4 70.17(19) . . ?
C22 C14 C18 106.0(3) . . ?
C22 C14 C58 126.1(4) . . ?
C58 C14 Fe4 138.4(3) . . ?
C10 C16 Fe1 67.3(2) . . ?
C10 C16 C20 105.6(3) . . ?
C10 C16 C78 127.2(4) . . ?
C20 C16 Fe1 69.5(2) . . ?
C20 C16 C78 125.4(4) . . ?
C78 C16 Fe1 139.4(3) . . ?
Fe4 C18 H18 123.3 . . ?
C14 C18 Fe4 71.4(2) . . ?
C14 C18 H18 125.3 . . ?
C14 C18 C34 109.4(3) . . ?
C34 C18 Fe4 71.5(2) . . ?
C34 C18 H18 125.3 . . ?
Fe1 C20 H20 123.6 . . ?
C16 C20 Fe1 70.7(2) . . ?
C16 C20 H20 124.4 . . ?
C32 C20 Fe1 72.8(2) . . ?
C32 C20 C16 111.2(3) . . ?
C32 C20 H20 124.4 . . ?
Fe4 C22 H22 123.7 . . ?
C14 C22 Fe4 70.19(19) . . ?
C14 C22 H22 124.5 . . ?
C14 C22 C28 111.0(3) . . ?
C28 C22 Fe4 73.12(19) . . ?
C28 C22 H22 124.5 . . ?
P1 C24 Fe1 135.30(19) . . ?
C10 C24 Fe1 67.8(2) . . ?
C10 C24 P1 117.7(3) . . ?
C10 C24 C32 107.4(3) . . ?
C32 C24 Fe1 72.8(2) . . ?
C32 C24 P1 133.1(4) . . ?
C1 C26 Fe1 69.8(2) . . ?
C1 C26 C38 106.3(3) . . ?
C1 C26 C52 125.8(4) . . ?
C38 C26 Fe1 68.2(2) . . ?
C38 C26 C52 126.2(4) . . ?
C52 C26 Fe1 138.3(3) . . ?
C22 C28 Fe4 67.73(18) . . ?
C22 C28 C34 106.1(3) . . ?
C22 C28 C74 121.0(4) . . ?
C34 C28 Fe4 67.65(19) . . ?
C34 C28 C74 129.9(3) . . ?
C74 C28 Fe4 144.3(2) . . ?
C1 C30 Fe1 67.8(2) . . ?
C1 C30 C40 106.4(3) . . ?
C1 C30 C84 121.9(4) . . ?
C40 C30 Fe1 67.9(2) . . ?
C40 C30 C84 129.1(4) . . ?
C84 C30 Fe1 142.9(3) . . ?
C20 C32 Fe1 67.9(2) . . ?
C20 C32 C24 105.9(3) . . ?
C20 C32 C76 120.8(4) . . ?
C24 C32 Fe1 67.30(19) . . ?
C24 C32 C76 130.4(4) . . ?
C76 C32 Fe1 143.9(3) . . ?
P4 C34 Fe4 135.67(18) . . ?
C18 C34 Fe4 67.94(19) . . ?
C18 C34 P4 117.3(3) . . ?
C18 C34 C28 107.5(3) . . ?
C28 C34 Fe4 72.64(19) . . ?
C28 C34 P4 133.3(3) . . ?
P6 C36 Fe4 135.62(19) . . ?
C8 C36 Fe4 67.7(2) . . ?
C8 C36 P6 117.1(3) . . ?
C12 C36 Fe4 72.52(19) . . ?
C12 C36 P6 134.0(3) . . ?
C12 C36 C8 107.1(3) . . ?
Fe1 C38 H38 123.1 . . ?
C26 C38 Fe1 71.7(2) . . ?
C26 C38 H38 125.4 . . ?
C26 C38 C40 109.1(3) . . ?
C40 C38 Fe1 71.3(2) . . ?
C40 C38 H38 125.4 . . ?
P8 C40 Fe1 135.62(19) . . ?
C30 C40 Fe1 72.6(2) . . ?
C30 C40 P8 134.4(3) . . ?
C38 C40 Fe1 68.1(2) . . ?
C38 C40 P8 116.3(3) . . ?
C38 C40 C30 107.3(3) . . ?
C54 C42 Fe3 70.72(19) . . ?
C54 C42 C9 125.6(4) . . ?
C54 C42 Fe3A 64.2(4) . . ?
C66 C42 Fe3 68.50(19) . . ?
C66 C42 C54 108.4(3) . . ?
C66 C42 C9 125.9(4) . . ?
C66 C42 Fe3A 80.7(4) . . ?
C9 C42 Fe3 128.7(3) . . ?
C9 C42 Fe3A 122.6(4) . . ?
C46 C44 Fe6 70.6(2) . . ?
C46 C44 C72 106.6(4) . . ?
C46 C44 C37 127.6(4) . . ?
C46 C44 Fe6A 62.9(4) . . ?
C72 C44 Fe6 69.6(2) . . ?
C72 C44 C37 125.6(4) . . ?
C72 C44 Fe6A 65.2(4) . . ?
C37 C44 Fe6 128.0(3) . . ?
C37 C44 Fe6A 140.3(4) . . ?
C44 C46 Fe6 70.2(2) . . ?
C44 C46 C19 124.1(4) . . ?
C44 C46 Fe6A 77.4(4) . . ?
C70 C46 Fe6 70.2(2) . . ?
C70 C46 C44 109.3(3) . . ?
C70 C46 C19 126.5(4) . . ?
C70 C46 Fe6A 57.6(3) . . ?
C19 C46 Fe6 128.7(3) . . ?
C19 C46 Fe6A 133.7(5) . . ?
C54 C48 Fe3 71.5(2) . . ?
C54 C48 C17 126.0(4) . . ?
C54 C48 Fe3A 64.8(5) . . ?
C60 C48 Fe3 69.12(19) . . ?
C60 C48 C54 108.4(3) . . ?
C60 C48 C17 125.4(4) . . ?
C60 C48 Fe3A 81.4(4) . . ?
C17 C48 Fe3 129.5(2) . . ?
C17 C48 Fe3A 123.8(4) . . ?
C88 C50 Fe5 71.2(2) . . ?
C88 C50 C77 124.4(4) . . ?
C88 C50 Fe5A 61.1(3) . . ?
C31 C50 Fe5 70.4(2) . . ?
C31 C50 C88 109.3(4) . . ?
C31 C50 C77 126.2(4) . . ?
C31 C50 Fe5A 86.7(3) . . ?
C77 C50 Fe5 128.8(3) . . ?
C77 C50 Fe5A 121.5(3) . . ?
C26 C52 C62 112.8(3) . . ?
C26 C52 C55 111.9(3) . . ?
C26 C52 C33 104.4(3) . . ?
C62 C52 C33 108.4(4) . . ?
C55 C52 C62 109.6(3) . . ?
C55 C52 C33 109.6(3) . . ?
C42 C54 Fe3 69.55(19) . . ?
C42 C54 C48 107.4(3) . . ?
C42 C54 C75 126.8(4) . . ?
C42 C54 Fe3A 76.2(4) . . ?
C48 C54 Fe3 68.4(2) . . ?
C48 C54 C75 125.7(4) . . ?
C48 C54 Fe3A 75.2(4) . . ?
C75 C54 Fe3 130.5(3) . . ?
C75 C54 Fe3A 117.8(4) . . ?
C6 C56 C96 104.6(3) . . ?
C6 C56 C27 112.0(3) . . ?
C6 C56 C101 113.2(3) . . ?
C27 C56 C96 108.9(3) . . ?
C101 C56 C96 108.5(3) . . ?
C101 C56 C27 109.3(3) . . ?
C14 C58 C80 112.9(3) . . ?
C14 C58 C25 112.0(3) . . ?
C14 C58 C61 104.9(3) . . ?
C80 C58 C61 107.9(3) . . ?
C25 C58 C80 109.8(3) . . ?
C25 C58 C61 109.0(3) . . ?
C48 C60 Fe3 70.3(2) . . ?
C48 C60 C66 107.7(3) . . ?
C48 C60 C81 126.3(3) . . ?
C48 C60 Fe3A 62.6(4) . . ?
C66 C60 Fe3 69.8(2) . . ?
C66 C60 C81 126.0(4) . . ?
C66 C60 Fe3A 72.7(4) . . ?
C81 C60 Fe3 126.4(3) . . ?
C81 C60 Fe3A 131.1(5) . . ?
C52 C62 H62A 109.5 . . ?
C52 C62 H62B 109.5 . . ?
C52 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C70 C64 Fe6 70.7(2) . . ?
C70 C64 C72 109.0(4) . . ?
C70 C64 C83 126.1(4) . . ?
C70 C64 Fe6A 64.2(5) . . ?
C72 C64 Fe6 70.3(2) . . ?
C72 C64 C83 124.8(4) . . ?
C72 C64 Fe6A 79.4(5) . . ?
C83 C64 Fe6 128.2(3) . . ?
C83 C64 Fe6A 125.4(6) . . ?
C42 C66 Fe3 71.4(2) . . ?
C42 C66 C60 108.2(3) . . ?
C42 C66 C41 125.0(4) . . ?
C42 C66 Fe3A 63.5(4) . . ?
C60 C66 Fe3 69.5(2) . . ?
C60 C66 C41 126.6(4) . . ?
C60 C66 Fe3A 72.8(4) . . ?
C41 C66 Fe3 128.1(3) . . ?
C41 C66 Fe3A 132.5(5) . . ?
C12 C68 C82 111.2(3) . . ?
C12 C68 C94 105.3(3) . . ?
C82 C68 C94 108.5(3) . . ?
C13 C68 C12 114.6(3) . . ?
C13 C68 C82 108.4(3) . . ?
C13 C68 C94 108.7(3) . . ?
C46 C70 Fe6 70.6(2) . . ?
C46 C70 C5 126.1(4) . . ?
C46 C70 Fe6A 77.9(6) . . ?
C64 C70 Fe6 70.1(2) . . ?
C64 C70 C46 107.3(4) . . ?
C64 C70 C5 126.5(4) . . ?
C64 C70 Fe6A 67.6(5) . . ?
C5 C70 Fe6 128.2(3) . . ?
C5 C70 Fe6A 123.5(6) . . ?
C44 C72 Fe6 70.3(2) . . ?
C44 C72 C73 126.3(4) . . ?
C44 C72 Fe6A 74.8(5) . . ?
C64 C72 Fe6 70.4(2) . . ?
C64 C72 C44 107.8(3) . . ?
C64 C72 C73 125.9(4) . . ?
C64 C72 Fe6A 57.7(3) . . ?
C73 C72 Fe6 127.5(3) . . ?
C73 C72 Fe6A 135.1(5) . . ?
C28 C74 C59 111.3(3) . . ?
C28 C74 C63 105.5(3) . . ?
C53 C74 C28 114.5(3) . . ?
C53 C74 C59 108.9(3) . . ?
C53 C74 C63 108.3(3) . . ?
C59 C74 C63 108.1(3) . . ?
C32 C76 C90 115.0(3) . . ?
C32 C76 C3 111.7(3) . . ?
C32 C76 C7 105.0(3) . . ?
C90 C76 C3 108.2(3) . . ?
C90 C76 C7 107.9(3) . . ?
C3 C76 C7 108.8(3) . . ?
C16 C78 C15 113.9(3) . . ?
C16 C78 C2 104.6(3) . . ?
C16 C78 C71 112.2(3) . . ?
C15 C78 C2 108.2(3) . . ?
C15 C78 C71 108.9(3) . . ?
C71 C78 C2 108.9(3) . . ?
C58 C80 H80A 109.5 . . ?
C58 C80 H80B 109.5 . . ?
C58 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C68 C82 H82A 109.5 . . ?
C68 C82 H82B 109.5 . . ?
C68 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C30 C84 C69 105.2(3) . . ?
C49 C84 C30 115.0(3) . . ?
C49 C84 C51 109.3(3) . . ?
C49 C84 C69 108.0(3) . . ?
C51 C84 C30 110.9(3) . . ?
C51 C84 C69 108.2(3) . . ?
C88 C86 Fe5 69.3(2) . . ?
C88 C86 C39 125.8(4) . . ?
C88 C86 Fe5A 60.6(3) . . ?
C29 C86 Fe5 70.0(2) . . ?
C29 C86 C88 106.9(4) . . ?
C29 C86 C39 127.2(4) . . ?
C29 C86 Fe5A 86.5(3) . . ?
C39 C86 Fe5 128.9(3) . . ?
C39 C86 Fe5A 120.4(3) . . ?
C50 C88 Fe5 68.7(2) . . ?
C50 C88 C86 106.0(4) . . ?
C50 C88 C79 128.0(4) . . ?
C50 C88 Fe5A 79.2(3) . . ?
C86 C88 Fe5 69.7(2) . . ?
C86 C88 C79 125.9(4) . . ?
C86 C88 Fe5A 78.4(3) . . ?
C79 C88 Fe5 130.2(3) . . ?
C79 C88 Fe5A 112.9(4) . . ?
C76 C90 H90A 109.5 . . ?
C76 C90 H90B 109.5 . . ?
C76 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C68 C94 H94A 109.5 . . ?
C68 C94 H94B 109.5 . . ?
C68 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C56 C96 H96A 109.5 . . ?
C56 C96 H96B 109.5 . . ?
C56 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C76 C3 H3A 109.5 . . ?
C76 C3 H3B 109.5 . . ?
C76 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C84 C49 H49A 109.5 . . ?
C84 C49 H49B 109.5 . . ?
C84 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C58 C25 H25A 109.5 . . ?
C58 C25 H25B 109.5 . . ?
C58 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C84 C51 H51A 109.5 . . ?
C84 C51 H51B 109.5 . . ?
C84 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C68 C13 H13A 109.5 . . ?
C68 C13 H13B 109.5 . . ?
C68 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C74 C53 H53A 109.5 . . ?
C74 C53 H53B 109.5 . . ?
C74 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C56 C27 H27A 109.5 . . ?
C56 C27 H27B 109.5 . . ?
C56 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C76 C7 H7A 109.5 . . ?
C76 C7 H7B 109.5 . . ?
C76 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P4 C57 H57A 109.5 . . ?
P4 C57 H57B 109.5 . . ?
P4 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C86 C29 Fe5 70.8(2) . . ?
C86 C29 C85 124.0(4) . . ?
C31 C29 Fe5 69.7(2) . . ?
C31 C29 C86 110.0(4) . . ?
C31 C29 C85 125.9(5) . . ?
C85 C29 Fe5 128.5(3) . . ?
C74 C59 H59A 109.5 . . ?
C74 C59 H59B 109.5 . . ?
C74 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C78 C15 H15A 109.5 . . ?
C78 C15 H15B 109.5 . . ?
C78 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C50 C31 Fe5 69.7(2) . . ?
C50 C31 C21 126.1(4) . . ?
C29 C31 Fe5 71.1(2) . . ?
C29 C31 C50 107.9(4) . . ?
C29 C31 C21 125.9(5) . . ?
C21 C31 Fe5 126.6(3) . . ?
C74 C63 H63A 109.5 . . ?
C74 C63 H63B 109.5 . . ?
C74 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C78 C2 H2A 109.5 . . ?
C78 C2 H2B 109.5 . . ?
C78 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P6 C65 H65A 109.5 . . ?
P6 C65 H65B 109.5 . . ?
P6 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C52 C33 H33A 109.5 . . ?
C52 C33 H33B 109.5 . . ?
C52 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
P1 C67 H67A 109.5 . . ?
P1 C67 H67B 109.5 . . ?
P1 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C48 C17 H17A 109.5 . . ?
C48 C17 H17B 109.5 . . ?
C48 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C84 C69 H69A 109.5 . . ?
C84 C69 H69B 109.5 . . ?
C84 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
P8 C35 H35A 109.5 . . ?
P8 C35 H35B 109.5 . . ?
P8 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C78 C71 H71A 109.5 . . ?
C78 C71 H71B 109.5 . . ?
C78 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C42 C9 H9A 109.5 . . ?
C42 C9 H9B 109.5 . . ?
C42 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
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 . . ?
C44 C37 H37A 109.5 . . ?
C44 C37 H37B 109.5 . . ?
C44 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C54 C75 H75A 109.5 . . ?
C54 C75 H75B 109.5 . . ?
C54 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C46 C19 H19A 109.5 . . ?
C46 C19 H19B 109.5 . . ?
C46 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C50 C77 H77A 109.5 . . ?
C50 C77 H77B 109.5 . . ?
C50 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C86 C39 H39A 109.5 . . ?
C86 C39 H39B 109.5 . . ?
C86 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C88 C79 H79A 109.5 . . ?
C88 C79 H79B 109.5 . . ?
C88 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C70 C5 H5A 109.5 . . ?
C70 C5 H5B 109.5 . . ?
C70 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C60 C81 H81A 109.5 . . ?
C60 C81 H81B 109.5 . . ?
C60 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C66 C41 H41A 109.5 . . ?
C66 C41 H41B 109.5 . . ?
C66 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C64 C83 H83A 109.5 . . ?
C64 C83 H83B 109.5 . . ?
C64 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C31 C21 H21A 109.5 . . ?
C31 C21 H21B 109.5 . . ?
C31 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C29 C85 H85A 109.5 . . ?
C29 C85 H85B 109.5 . . ?
C29 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C87 C43 Fe2 69.8(3) . . ?
C87 C43 C95 127.9(8) . . ?
C45 C43 Fe2 71.9(4) . . ?
C45 C43 C87 108.3(6) . . ?
C45 C43 C95 123.8(8) . . ?
C95 C43 Fe2 126.4(5) . . ?
C43 C87 Fe2 69.7(3) . . ?
C43 C87 C11 106.8(5) . . ?
C43 C87 C47 124.1(7) . . ?
C11 C87 Fe2 70.0(3) . . ?
C11 C87 C47 128.9(7) . . ?
C47 C87 Fe2 128.7(5) . . ?
C87 C11 Fe2 69.6(3) . . ?
C87 C11 C93 123.6(7) . . ?
C89 C11 Fe2 71.2(4) . . ?
C89 C11 C87 108.4(5) . . ?
C89 C11 C93 127.8(7) . . ?
C93 C11 Fe2 128.7(5) . . ?
C11 C89 Fe2 69.4(4) . . ?
C11 C89 C45 108.2(6) . . ?
C11 C89 C23 125.5(7) . . ?
C45 C89 Fe2 70.8(4) . . ?
C45 C89 C23 126.1(8) . . ?
C23 C89 Fe2 128.6(6) . . ?
C43 C45 Fe2 68.6(4) . . ?
C43 C45 C89 108.2(6) . . ?
C43 C45 C91 128.0(8) . . ?
C89 C45 Fe2 69.9(4) . . ?
C89 C45 C91 123.7(8) . . ?
C91 C45 Fe2 125.6(6) . . ?
C45 C91 H91A 109.5 . . ?
C45 C91 H91B 109.5 . . ?
C45 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C23 H23A 109.5 . . ?
C89 C23 H23B 109.5 . . ?
C89 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C11 C93 H93A 109.5 . . ?
C11 C93 H93B 109.5 . . ?
C11 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C87 C47 H47A 109.5 . . ?
C87 C47 H47B 109.5 . . ?
C87 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C43 C95 H95A 109.5 . . ?
C43 C95 H95B 109.5 . . ?
C43 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C11A C87A C47A 125.8(7) . . ?
C11A C87A Fe2A 63.5(4) . . ?
C11A C87A C102 107.8(7) . . ?
C47A C87A Fe2A 141.0(6) . . ?
C102 C87A C47A 126.3(8) . . ?
C102 C87A Fe2A 63.9(5) . . ?
C87A C11A C93A 125.0(8) . . ?
C87A C11A Fe2A 78.4(5) . . ?
C89A C11A C87A 109.9(6) . . ?
C89A C11A C93A 125.1(8) . . ?
C89A C11A Fe2A 56.1(4) . . ?
C93A C11A Fe2A 132.9(6) . . ?
C11A C89A C45A 106.1(6) . . ?
C11A C89A C23A 127.5(8) . . ?
C11A C89A Fe2A 81.3(6) . . ?
C45A C89A C23A 126.3(8) . . ?
C45A C89A Fe2A 65.3(6) . . ?
C23A C89A Fe2A 121.0(7) . . ?
C89A C45A C91A 124.4(9) . . ?
C89A C45A Fe2A 65.8(5) . . ?
C91A C45A Fe2A 121.4(7) . . ?
C102 C45A C89A 110.5(7) . . ?
C102 C45A C91A 125.0(9) . . ?
C102 C45A Fe2A 81.8(6) . . ?
C45A C91A H91D 109.5 . . ?
C45A C91A H91E 109.5 . . ?
C45A C91A H91F 109.5 . . ?
H91D C91A H91E 109.5 . . ?
H91D C91A H91F 109.5 . . ?
H91E C91A H91F 109.5 . . ?
C89A C23A H23D 109.5 . . ?
C89A C23A H23E 109.5 . . ?
C89A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C11A C93A H93D 109.5 . . ?
C11A C93A H93E 109.5 . . ?
C11A C93A H93F 109.5 . . ?
H93D C93A H93E 109.5 . . ?
H93D C93A H93F 109.5 . . ?
H93E C93A H93F 109.5 . . ?
C87A C47A H47D 109.5 . . ?
C87A C47A H47E 109.5 . . ?
C87A C47A H47F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
H95D C95A H95E 109.5 . . ?
H95D C95A H95F 109.5 . . ?
H95E C95A H95F 109.5 . . ?
C102 C95A H95D 109.5 . . ?
C102 C95A H95E 109.5 . . ?
C102 C95A H95F 109.5 . . ?
C87A Fe2A P14A 84.6(5) . . ?
C87A Fe2A P16A 139.5(6) . . ?
C87A Fe2A P3A 165.7(6) . . ?
C87A Fe2A P17A 115.5(7) . . ?
C11A Fe2A C87A 38.1(3) . . ?
C11A Fe2A P14A 105.3(6) . . ?
C11A Fe2A P16A 107.6(5) . . ?
C11A Fe2A P3A 154.8(6) . . ?
C11A Fe2A P17A 152.4(7) . . ?
C11A Fe2A C102 68.2(4) . . ?
C89A Fe2A C87A 69.7(5) . . ?
C89A Fe2A C11A 42.6(4) . . ?
C89A Fe2A P14A 147.8(8) . . ?
C89A Fe2A P16A 98.6(5) . . ?
C89A Fe2A P3A 117.3(7) . . ?
C89A Fe2A P17A 155.2(7) . . ?
C89A Fe2A C102 75.5(5) . . ?
C45A Fe2A C87A 68.8(5) . . ?
C45A Fe2A C11A 73.0(5) . . ?
C45A Fe2A C89A 48.8(4) . . ?
C45A Fe2A P14A 138.3(7) . . ?
C45A Fe2A P16A 132.6(6) . . ?
C45A Fe2A P3A 105.6(6) . . ?
C45A Fe2A P17A 108.6(7) . . ?
C45A Fe2A C102 42.9(5) . . ?
P14A Fe2A P3A 92.2(6) . . ?
P14A Fe2A P17A 54.3(4) . . ?
P16A Fe2A P14A 88.4(5) . . ?
P16A Fe2A P3A 54.1(4) . . ?
P16A Fe2A P17A 91.6(7) . . ?
P3A Fe2A P17A 52.7(5) . . ?
C102 Fe2A C87A 38.8(3) . . ?
C102 Fe2A P14A 96.7(6) . . ?
C102 Fe2A P16A 174.0(6) . . ?
C102 Fe2A P3A 128.4(6) . . ?
C102 Fe2A P17A 93.9(7) . . ?
P16A P6A P14A 96.8(6) . . ?
C97 P6A P14A 106.2(12) . . ?
C97 P6A P16A 105.3(13) . . ?
C97 P6A C1I 108.6(15) . . ?
C1I P6A P14A 123.2(10) . . ?
C1I P6A P16A 115.1(11) . . ?
P6A P14A Fe2A 86.3(6) . . ?
P6A P14A P17A 99.0(8) . . ?
P17A P14A Fe2A 65.6(8) . . ?
P6A P16A Fe2A 87.1(5) . . ?
P3A P16A Fe2A 64.4(6) . . ?
P3A P16A P6A 100.0(6) . . ?
P16A P3A Fe2A 61.5(5) . . ?
P16A P3A P17A 106.1(8) . . ?
P17A P3A Fe2A 65.3(8) . . ?
P14A P17A Fe2A 60.1(7) . . ?
P3A P17A Fe2A 62.1(7) . . ?
P3A P17A P14A 103.4(9) . . ?
C42 Fe3A C60 60.3(4) . . ?
C42 Fe3A C66 35.8(2) . . ?
C42 Fe3A P18A 151.1(8) . . ?
C42 Fe3A P20A 120.6(6) . . ?
C42 Fe3A P15A 119.5(8) . . ?
C42 Fe3A P2A 106.0(8) . . ?
C48 Fe3A C42 64.3(5) . . ?
C48 Fe3A C60 36.0(2) . . ?
C48 Fe3A C66 60.4(4) . . ?
C48 Fe3A P18A 96.4(6) . . ?
C48 Fe3A P20A 130.9(7) . . ?
C48 Fe3A P15A 127.3(7) . . ?
C48 Fe3A P2A 170.0(10) . . ?
C54 Fe3A C42 39.6(3) . . ?
C54 Fe3A C48 40.0(3) . . ?
C54 Fe3A C60 62.5(4) . . ?
C54 Fe3A C66 62.4(4) . . ?
C54 Fe3A P18A 111.9(7) . . ?
C54 Fe3A P20A 157.3(7) . . ?
C54 Fe3A P15A 105.8(7) . . ?
C54 Fe3A P2A 130.8(9) . . ?
C66 Fe3A C60 34.6(2) . . ?
P18A Fe3A C60 116.9(7) . . ?
P18A Fe3A C66 151.4(7) . . ?
P18A Fe3A P15A 54.0(4) . . ?
P20A Fe3A C60 99.6(6) . . ?
P20A Fe3A C66 94.9(5) . . ?
P20A Fe3A P18A 88.3(7) . . ?
P20A Fe3A P15A 94.5(8) . . ?
P20A Fe3A P2A 55.3(6) . . ?
P15A Fe3A C60 163.1(8) . . ?
P15A Fe3A C66 153.1(8) . . ?
P2A Fe3A C60 142.8(7) . . ?
P2A Fe3A C66 113.6(7) . . ?
P2A Fe3A P18A 91.5(7) . . ?
P2A Fe3A P15A 53.9(4) . . ?
P18A P4A P20A 97.3(6) . . ?
C100 P4A P18A 106.2(13) . . ?
C100 P4A P20A 107.1(13) . . ?
C1B P4A P18A 116.0(13) . . ?
C1B P4A P20A 120.2(12) . . ?
C1B P4A C100 108.8(16) . . ?
P4A P18A Fe3A 86.3(6) . . ?
P15A P18A Fe3A 63.1(5) . . ?
P15A P18A P4A 101.1(6) . . ?
P4A P20A Fe3A 87.1(7) . . ?
P2A P20A Fe3A 62.8(7) . . ?
P2A P20A P4A 98.1(7) . . ?
P18A P15A Fe3A 62.9(6) . . ?
P2A P15A Fe3A 62.5(7) . . ?
P2A P15A P18A 103.8(8) . . ?
P20A P2A Fe3A 61.9(8) . . ?
P15A P2A Fe3A 63.6(6) . . ?
P15A P2A P20A 106.5(9) . . ?
P6A C97 H97A 109.5 . . ?
P6A C97 H97B 109.5 . . ?
P6A C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
P11A P8A P13A 95.7(6) . . ?
C99 P8A P11A 107.1(13) . . ?
C99 P8A P13A 108.0(12) . . ?
C99 P8A C38A 110.5(16) . . ?
C38A P8A P11A 113.7(14) . . ?
C38A P8A P13A 120.3(12) . . ?
P8A P11A Fe5A 88.5(5) . . ?
P9A P11A P8A 100.1(6) . . ?
P9A P11A Fe5A 63.8(4) . . ?
P8A P13A Fe5A 87.2(6) . . ?
P8A P13A P19A 106.6(8) . . ?
P19A P13A Fe5A 55.3(7) . . ?
C50 Fe5A C86 63.6(3) . . ?
C50 Fe5A P11A 99.9(4) . . ?
C50 Fe5A P13A 122.8(5) . . ?
C50 Fe5A P9A 138.1(5) . . ?
C86 Fe5A P11A 157.7(5) . . ?
C86 Fe5A P13A 113.9(4) . . ?
C86 Fe5A P9A 127.7(5) . . ?
C88 Fe5A C50 39.7(2) . . ?
C88 Fe5A C86 40.9(2) . . ?
C88 Fe5A P11A 116.8(5) . . ?
C88 Fe5A P13A 149.8(5) . . ?
C88 Fe5A P9A 117.1(6) . . ?
C88 Fe5A P19A 127.6(7) . . ?
P11A Fe5A P13A 87.3(5) . . ?
P11A Fe5A P9A 54.4(3) . . ?
P9A Fe5A P13A 91.3(6) . . ?
P19A Fe5A C50 159.6(7) . . ?
P19A Fe5A C86 96.8(6) . . ?
P19A Fe5A P11A 100.5(7) . . ?
P19A Fe5A P13A 58.2(5) . . ?
P19A Fe5A P9A 57.6(5) . . ?
P11A P9A Fe5A 61.8(4) . . ?
P11A P9A P19A 104.9(8) . . ?
P19A P9A Fe5A 55.7(7) . . ?
Fe5A P19A P13A 66.5(8) . . ?
Fe5A P19A P9A 66.8(6) . . ?
P9A P19A P13A 101.6(9) . . ?
P10A P1A P12A 96.4(6) . . ?
C98 P1A P10A 99.6(14) . . ?
C98 P1A P12A 105.9(13) . . ?
C98 P1A C10A 114.4(14) . . ?
C10A P1A P10A 116.1(12) . . ?
C10A P1A P12A 121.1(11) . . ?
P1A P10A P5A 99.8(6) . . ?
P1A P10A Fe6A 87.3(5) . . ?
P5A P10A Fe6A 65.8(8) . . ?
P10A P5A Fe6A 60.2(6) . . ?
P7A P5A P10A 105.3(9) . . ?
P7A P5A Fe6A 64.6(9) . . ?
P1A P12A Fe6A 86.5(7) . . ?
P7A P12A P1A 100.4(9) . . ?
P7A P12A Fe6A 66.2(9) . . ?
P5A P7A P12A 103.7(10) . . ?
P5A P7A Fe6A 63.3(8) . . ?
P12A P7A Fe6A 60.2(7) . . ?
C44 Fe6A P10A 143.3(8) . . ?
C44 Fe6A P5A 162.6(8) . . ?
C44 Fe6A P12A 88.6(6) . . ?
C44 Fe6A P7A 115.2(7) . . ?
C46 Fe6A C44 39.7(4) . . ?
C46 Fe6A C72 69.7(5) . . ?
C46 Fe6A P10A 109.2(7) . . ?
C46 Fe6A P5A 153.4(7) . . ?
C46 Fe6A P12A 110.7(8) . . ?
C46 Fe6A P7A 154.4(8) . . ?
C64 Fe6A C44 71.2(6) . . ?
C64 Fe6A C46 75.1(5) . . ?
C64 Fe6A C72 43.0(4) . . ?
C64 Fe6A P10A 128.5(6) . . ?
C64 Fe6A P5A 99.0(7) . . ?
C64 Fe6A P12A 140.3(8) . . ?
C64 Fe6A P7A 104.1(8) . . ?
C70 Fe6A C44 72.2(6) . . ?
C70 Fe6A C46 44.5(4) . . ?
C70 Fe6A C64 48.2(3) . . ?
C70 Fe6A C72 75.2(5) . . ?
C70 Fe6A P10A 97.9(6) . . ?
C70 Fe6A P5A 112.5(7) . . ?
C70 Fe6A P12A 155.0(11) . . ?
C70 Fe6A P7A 149.4(9) . . ?
C72 Fe6A C44 39.9(3) . . ?
C72 Fe6A P10A 171.5(5) . . ?
C72 Fe6A P5A 123.5(8) . . ?
C72 Fe6A P12A 100.4(6) . . ?
C72 Fe6A P7A 92.1(8) . . ?
P10A Fe6A P5A 54.0(5) . . ?
P10A Fe6A P12A 88.0(6) . . ?
P10A Fe6A P7A 91.5(8) . . ?
P5A Fe6A P7A 52.1(6) . . ?
P12A Fe6A P5A 90.6(8) . . ?
P12A Fe6A P7A 53.6(5) . . ?
P1A C98 H98A 109.5 . . ?
P1A C98 H98B 109.5 . . ?
P1A C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
P8A C99 H99A 109.5 . . ?
P8A C99 H99B 109.5 . . ?
P8A C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
P4A C100 H10A 109.5 . . ?
P4A C100 H10B 109.5 . . ?
P4A C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
P1A C10A Fe1 134.6(14) . . ?
C16A C10A Fe1 75.5(14) . . ?
C16A C10A P1A 132(3) . . ?
C24A C10A Fe1 64.0(17) . . ?
C24A C10A P1A 116(3) . . ?
C24A C10A C16A 111(3) . . ?
C10A C16A Fe1 69.0(14) . . ?
C10A C16A C20A 104(2) . . ?
C10A C16A C78A 130(3) . . ?
C20A C16A Fe1 63.2(14) . . ?
C20A C16A C78A 121(3) . . ?
C78A C16A Fe1 149(2) . . ?
Fe1 C20A H20A 120.6 . . ?
C16A C20A Fe1 80.2(15) . . ?
C16A C20A H20A 124.6 . . ?
C32A C20A Fe1 66.0(15) . . ?
C32A C20A C16A 111(2) . . ?
C32A C20A H20A 124.6 . . ?
Fe1 C24A H24A 119.2 . . ?
C10A C24A Fe1 78.5(18) . . ?
C10A C24A H24A 126.3 . . ?
C32A C24A Fe1 67.7(16) . . ?
C32A C24A C10A 107(3) . . ?
C32A C24A H24A 126.3 . . ?
C20A C32A Fe1 74.3(16) . . ?
C20A C32A C76A 123(3) . . ?
C24A C32A Fe1 72.3(17) . . ?
C24A C32A C20A 107(2) . . ?
C24A C32A C76A 128(3) . . ?
C76A C32A Fe1 131(2) . . ?
C32A C76A C90A 106(3) . . ?
C32A C76A C3A 112(2) . . ?
C32A C76A C7A 104(2) . . ?
C90A C76A C7A 110(2) . . ?
C3A C76A C90A 113(2) . . ?
C3A C76A C7A 111(2) . . ?
C16A C78A C2A 105(2) . . ?
C16A C78A C71A 110(3) . . ?
C15A C78A C16A 113(3) . . ?
C15A C78A C2A 110(2) . . ?
C15A C78A C71A 109(2) . . ?
C2A C78A C71A 110(2) . . ?
C76A C90A H90D 109.5 . . ?
C76A C90A H90E 109.5 . . ?
C76A C90A H90F 109.5 . . ?
H90D C90A H90E 109.5 . . ?
H90D C90A H90F 109.5 . . ?
H90E C90A H90F 109.5 . . ?
C76A C3A H3AA 109.5 . . ?
C76A C3A H3AB 109.5 . . ?
C76A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C76A C7A H7AA 109.5 . . ?
C76A C7A H7AB 109.5 . . ?
C76A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C78A C15A H15D 109.5 . . ?
C78A C15A H15E 109.5 . . ?
C78A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C78A C2A H2AA 109.5 . . ?
C78A C2A H2AB 109.5 . . ?
C78A C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C78A C71A H71D 109.5 . . ?
C78A C71A H71E 109.5 . . ?
C78A C71A H71F 109.5 . . ?
H71D C71A H71E 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 109.5 . . ?
C56 C101 H10D 109.5 . . ?
C56 C101 H10E 109.5 . . ?
C56 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
Fe1 C1A H1A 129.2 . . ?
C26A C1A Fe1 72.7(19) . . ?
C26A C1A H1A 125.3 . . ?
C26A C1A C30A 109(3) . . ?
C30A C1A Fe1 64.3(18) . . ?
C30A C1A H1A 125.3 . . ?
C1A C26A Fe1 69.8(19) . . ?
C1A C26A C38A 107(3) . . ?
C1A C26A C52A 119(3) . . ?
C38A C26A Fe1 62.5(15) . . ?
C38A C26A C52A 130(3) . . ?
C52A C26A Fe1 149(2) . . ?
C1A C30A Fe1 76.3(19) . . ?
C1A C30A C84A 126(3) . . ?
C40A C30A Fe1 64.4(16) . . ?
C40A C30A C1A 107(3) . . ?
C40A C30A C84A 126(4) . . ?
C84A C30A Fe1 134(2) . . ?
P8A C38A Fe1 133.3(17) . . ?
C26A C38A Fe1 78.3(17) . . ?
C26A C38A P8A 130(3) . . ?
C40A C38A Fe1 64.8(16) . . ?
C40A C38A P8A 120(3) . . ?
C40A C38A C26A 108(2) . . ?
C30A C40A C38A 109(3) . . ?
C30A C40A H40A 125.5 . . ?
C38A C40A H40A 125.5 . . ?
C62A C52A C26A 108(3) . . ?
C55A C52A C26A 106(4) . . ?
C55A C52A C62A 112(3) . . ?
C33A C52A C26A 109(3) . . ?
C33A C52A C62A 111(2) . . ?
C33A C52A C55A 110(2) . . ?
C52A C62A H62D 109.5 . . ?
C52A C62A H62E 109.5 . . ?
C52A C62A H62F 109.5 . . ?
H62D C62A H62E 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
C30A C84A C49A 116(3) . . ?
C30A C84A C51A 114(3) . . ?
C30A C84A C69A 102(3) . . ?
C49A C84A C69A 106(2) . . ?
C51A C84A C49A 109(2) . . ?
C51A C84A C69A 108(2) . . ?
C84A C49A H49D 109.5 . . ?
C84A C49A H49E 109.5 . . ?
C84A C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C84A C51A H51D 109.5 . . ?
C84A C51A H51E 109.5 . . ?
C84A C51A H51F 109.5 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
C52A C55A H55D 109.5 . . ?
C52A C55A H55E 109.5 . . ?
C52A C55A H55F 109.5 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C52A C33A H33D 109.5 . . ?
C52A C33A H33E 109.5 . . ?
C52A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C84A C69A H69D 109.5 . . ?
C84A C69A H69E 109.5 . . ?
C84A C69A H69F 109.5 . . ?
H69D C69A H69E 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?
C59A C74A C53A 110(2) . . ?
C59A C74A C63A 111(2) . . ?
C59A C74A C1D 118(3) . . ?
C63A C74A C53A 107(2) . . ?
C1D C74A C53A 109(3) . . ?
C1D C74A C63A 101(3) . . ?
C74A C53A H53D 109.5 . . ?
C74A C53A H53E 109.5 . . ?
C74A C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C74A C59A H59D 109.5 . . ?
C74A C59A H59E 109.5 . . ?
C74A C59A H59F 109.5 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
C74A C63A H63D 109.5 . . ?
C74A C63A H63E 109.5 . . ?
C74A C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C58A C25A H25D 109.5 . . ?
C58A C25A H25E 109.5 . . ?
C58A C25A H25F 109.5 . . ?
C61A C58A C25A 108(2) . . ?
C61A C58A C80A 111(2) . . ?
C80A C58A C25A 111(2) . . ?
C1F C58A C25A 111(2) . . ?
C1F C58A C61A 108(2) . . ?
C1F C58A C80A 109(2) . . ?
C58A C61A H61D 109.5 . . ?
C58A C61A H61E 109.5 . . ?
C58A C61A H61F 109.5 . . ?
H61D C61A H61E 109.5 . . ?
H61D C61A H61F 109.5 . . ?
H61E C61A H61F 109.5 . . ?
C58A C80A H80D 109.5 . . ?
C58A C80A H80E 109.5 . . ?
C58A C80A H80F 109.5 . . ?
H80D C80A H80E 109.5 . . ?
H80D C80A H80F 109.5 . . ?
H80E C80A H80F 109.5 . . ?
P4A C1B Fe4 134.1(17) . . ?
C1C C1B Fe4 63.5(12) . . ?
C1C C1B P4A 114(3) . . ?
C1F C1B Fe4 78.5(14) . . ?
C1F C1B P4A 135(3) . . ?
C1F C1B C1C 108.5(11) . . ?
Fe4 C1C H1C 126.0 . . ?
C1B C1C Fe4 73.9(13) . . ?
C1B C1C H1C 126.0 . . ?
C1B C1C C1D 107.6(11) . . ?
C1D C1C Fe4 71.9(13) . . ?
C1D C1C H1C 126.0 . . ?
C74A C1D Fe4 135(2) . . ?
C1C C1D Fe4 64.8(12) . . ?
C1C C1D C74A 135(3) . . ?
C1C C1D C1E 107.7(11) . . ?
C1E C1D Fe4 74.9(15) . . ?
C1E C1D C74A 117(3) . . ?
Fe4 C1E H1E 125.9 . . ?
C1D C1E Fe4 64.4(14) . . ?
C1D C1E H1E 125.9 . . ?
C1F C1E Fe4 75.1(14) . . ?
C1F C1E C1D 108.1(11) . . ?
C1F C1E H1E 125.9 . . ?
C58A C1F Fe4 149(2) . . ?
C1B C1F Fe4 62.8(13) . . ?
C1B C1F C58A 127(3) . . ?
C1B C1F C1E 107.5(11) . . ?
C1E C1F Fe4 66.7(14) . . ?
C1E C1F C58A 123(3) . . ?
C96A C56A C27A 110(2) . . ?
C96A C56A C1J 107(2) . . ?
C27A C56A C1J 109(2) . . ?
C92 C56A C96A 108(2) . . ?
C92 C56A C27A 109(2) . . ?
C92 C56A C1J 112.8(19) . . ?
C82A C68A C94A 107.1(18) . . ?
C82A C68A C13A 111(2) . . ?
C82A C68A C1G 112.3(19) . . ?
C13A C68A C94A 107(2) . . ?
C1G C68A C94A 107(2) . . ?
C1G C68A C13A 111.4(19) . . ?
C68A C82A H82D 109.5 . . ?
C68A C82A H82E 109.5 . . ?
C68A C82A H82F 109.5 . . ?
H82D C82A H82E 109.5 . . ?
H82D C82A H82F 109.5 . . ?
H82E C82A H82F 109.5 . . ?
C68A C94A H94D 109.5 . . ?
C68A C94A H94E 109.5 . . ?
C68A C94A H94F 109.5 . . ?
H94D C94A H94E 109.5 . . ?
H94D C94A H94F 109.5 . . ?
H94E C94A H94F 109.5 . . ?
C56A C96A H96D 109.5 . . ?
C56A C96A H96E 109.5 . . ?
C56A C96A H96F 109.5 . . ?
H96D C96A H96E 109.5 . . ?
H96D C96A H96F 109.5 . . ?
H96E C96A H96F 109.5 . . ?
C68A C13A H13D 109.5 . . ?
C68A C13A H13E 109.5 . . ?
C68A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C56A C27A H27D 109.5 . . ?
C56A C27A H27E 109.5 . . ?
C56A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C56A C92 H92A 109.5 . . ?
C56A C92 H92B 109.5 . . ?
C56A C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C68A C1G Fe4 131.0(18) . . ?
C1H C1G Fe4 71.3(12) . . ?
C1H C1G C68A 122(3) . . ?
C1H C1G C1K 107.6(11) . . ?
C1K C1G Fe4 76.9(17) . . ?
C1K C1G C68A 128(3) . . ?
Fe4 C1H H1H 118.2 . . ?
C1G C1H Fe4 68.0(12) . . ?
C1G C1H H1H 125.9 . . ?
C1G C1H C1I 108.2(11) . . ?
C1I C1H Fe4 79.7(12) . . ?
C1I C1H H1H 125.9 . . ?
P6A C1I Fe4 138.2(14) . . ?
C1H C1I Fe4 62.6(12) . . ?
C1H C1I P6A 118(2) . . ?
C1H C1I C1J 108.1(10) . . ?
C1J C1I Fe4 75.4(12) . . ?
C1J C1I P6A 131(2) . . ?
C56A C1J Fe4 148(2) . . ?
C1I C1J Fe4 69.0(12) . . ?
C1I C1J C56A 131(2) . . ?
C1K C1J Fe4 65.2(16) . . ?
C1K C1J C56A 117(2) . . ?
C1K C1J C1I 107.3(11) . . ?
Fe4 C1K H1K 122.9 . . ?
C1G C1K Fe4 63.9(15) . . ?
C1G C1K H1K 125.6 . . ?
C1J C1K Fe4 78.8(16) . . ?
C1J C1K C1G 108.7(11) . . ?
C1J C1K H1K 125.6 . . ?
C87A C102 C95A 126.8(10) . . ?
C87A C102 Fe2A 77.3(5) . . ?
C45A C102 C87A 105.7(7) . . ?
C45A C102 C95A 127.2(9) . . ?
C45A C102 Fe2A 55.3(5) . . ?
C95A C102 Fe2A 135.4(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
Fe1 C1 C26 C38 -58.7(2) . . . . ?
Fe1 C1 C26 C52 135.7(4) . . . . ?
Fe1 C1 C30 C40 57.0(2) . . . . ?
Fe1 C1 C30 C84 -139.5(3) . . . . ?
Fe1 C10 C16 C20 59.3(2) . . . . ?
Fe1 C10 C16 C78 -135.7(4) . . . . ?
Fe1 C10 C24 P1 130.8(2) . . . . ?
Fe1 C10 C24 C32 -62.5(2) . . . . ?
Fe1 C16 C20 C32 61.9(3) . . . . ?
Fe1 C16 C78 C15 -57.8(6) . . . . ?
Fe1 C16 C78 C2 -175.7(4) . . . . ?
Fe1 C16 C78 C71 66.5(5) . . . . ?
Fe1 C20 C32 C24 56.7(2) . . . . ?
Fe1 C20 C32 C76 -140.7(3) . . . . ?
Fe1 C24 C32 C20 -57.1(2) . . . . ?
Fe1 C24 C32 C76 142.6(4) . . . . ?
Fe1 C26 C38 C40 -61.9(2) . . . . ?
Fe1 C26 C52 C62 -59.5(6) . . . . ?
Fe1 C26 C52 C55 64.5(5) . . . . ?
Fe1 C26 C52 C33 -177.0(4) . . . . ?
Fe1 C30 C40 P8 -137.8(4) . . . . ?
Fe1 C30 C40 C38 59.5(2) . . . . ?
Fe1 C30 C84 C49 70.3(5) . . . . ?
Fe1 C30 C84 C51 -54.3(6) . . . . ?
Fe1 C30 C84 C69 -171.1(4) . . . . ?
Fe1 C32 C76 C90 71.6(6) . . . . ?
Fe1 C32 C76 C3 -52.2(6) . . . . ?
Fe1 C32 C76 C7 -170.0(4) . . . . ?
Fe1 C38 C40 P8 131.3(2) . . . . ?
Fe1 C38 C40 C30 -62.4(2) . . . . ?
Fe1 C10A C16A C20A 53.6(13) . . . . ?
Fe1 C10A C16A C78A -152(3) . . . . ?
Fe1 C10A C24A C32A -62.0(19) . . . . ?
Fe1 C16A C20A C32A 59.5(17) . . . . ?
Fe1 C16A C78A C15A -75(5) . . . . ?
Fe1 C16A C78A C2A 165(4) . . . . ?
Fe1 C16A C78A C71A 46(5) . . . . ?
Fe1 C20A C32A C24A 65.6(19) . . . . ?
Fe1 C20A C32A C76A -129(3) . . . . ?
Fe1 C24A C32A C20A -66.9(19) . . . . ?
Fe1 C24A C32A C76A 128(3) . . . . ?
Fe1 C32A C76A C90A 62(4) . . . . ?
Fe1 C32A C76A C3A -62(4) . . . . ?
Fe1 C32A C76A C7A 178(3) . . . . ?
Fe1 C1A C26A C38A -51(2) . . . . ?
Fe1 C1A C26A C52A 148(3) . . . . ?
Fe1 C1A C30A C40A 57.5(14) . . . . ?
Fe1 C1A C30A C84A -135(3) . . . . ?
Fe1 C26A C38A P8A 138(3) . . . . ?
Fe1 C26A C38A C40A -58.5(19) . . . . ?
Fe1 C26A C52A C62A -63(5) . . . . ?
Fe1 C26A C52A C55A 57(5) . . . . ?
Fe1 C26A C52A C33A 175(4) . . . . ?
Fe1 C30A C40A C38A 64.6(18) . . . . ?
Fe1 C30A C84A C49A 50(5) . . . . ?
Fe1 C30A C84A C51A -79(4) . . . . ?
Fe1 C30A C84A C69A 165(3) . . . . ?
Fe1 C38A C40A C30A -65.0(16) . . . . ?
Fe4 C4 C6 C8 57.6(2) . . . . ?
Fe4 C4 C6 C56 -137.0(4) . . . . ?
Fe4 C4 C12 C36 -57.0(2) . . . . ?
Fe4 C4 C12 C68 140.3(3) . . . . ?
Fe4 C6 C8 C36 61.8(2) . . . . ?
Fe4 C6 C56 C96 175.4(3) . . . . ?
Fe4 C6 C56 C27 -66.7(5) . . . . ?
Fe4 C6 C56 C101 57.4(5) . . . . ?
Fe4 C8 C36 P6 -131.1(2) . . . . ?
Fe4 C8 C36 C12 62.2(2) . . . . ?
Fe4 C12 C36 P6 137.5(4) . . . . ?
Fe4 C12 C36 C8 -59.1(2) . . . . ?
Fe4 C12 C68 C82 54.6(6) . . . . ?
Fe4 C12 C68 C94 171.9(4) . . . . ?
Fe4 C12 C68 C13 -68.8(6) . . . . ?
Fe4 C14 C18 C34 61.8(2) . . . . ?
Fe4 C14 C22 C28 -62.0(2) . . . . ?
Fe4 C14 C58 C80 59.9(6) . . . . ?
Fe4 C14 C58 C25 -64.7(5) . . . . ?
Fe4 C14 C58 C61 177.2(4) . . . . ?
Fe4 C18 C34 P4 -131.3(2) . . . . ?
Fe4 C18 C34 C28 62.3(2) . . . . ?
Fe4 C22 C28 C34 -56.9(2) . . . . ?
Fe4 C22 C28 C74 141.0(3) . . . . ?
Fe4 C28 C34 P4 137.4(4) . . . . ?
Fe4 C28 C34 C18 -59.3(2) . . . . ?
Fe4 C28 C74 C53 -69.8(6) . . . . ?
Fe4 C28 C74 C59 54.2(6) . . . . ?
Fe4 C28 C74 C63 171.1(4) . . . . ?
Fe4 C1B C1C C1D 64.4(13) . . . . ?
Fe4 C1B C1F C58A 145(3) . . . . ?
Fe4 C1B C1F C1E -51(2) . . . . ?
Fe4 C1C C1D C74A -129(3) . . . . ?
Fe4 C1C C1D C1E 63.1(18) . . . . ?
Fe4 C1D C1E C1F 63(2) . . . . ?
Fe4 C1E C1F C58A -147(3) . . . . ?
Fe4 C1E C1F C1B 49(2) . . . . ?
Fe4 C1G C1H C1I -70.4(14) . . . . ?
Fe4 C1G C1K C1J 67(2) . . . . ?
Fe4 C1H C1I P6A 132.4(17) . . . . ?
Fe4 C1H C1I C1J -62.0(16) . . . . ?
Fe4 C1I C1J C56A 150(3) . . . . ?
Fe4 C1I C1J C1K -54(2) . . . . ?
Fe4 C1J C1K C1G -57(2) . . . . ?
Fe6 C44 C46 C70 -59.5(3) . . . . ?
Fe6 C44 C46 C19 124.0(4) . . . . ?
Fe6 C44 C72 C64 60.7(3) . . . . ?
Fe6 C44 C72 C73 -122.7(4) . . . . ?
Fe6 C46 C70 C64 -60.8(3) . . . . ?
Fe6 C46 C70 C5 123.7(4) . . . . ?
Fe6 C64 C70 C46 61.1(3) . . . . ?
Fe6 C64 C70 C5 -123.4(4) . . . . ?
Fe6 C64 C72 C44 -60.7(3) . . . . ?
Fe6 C64 C72 C73 122.7(4) . . . . ?
Fe3 C42 C54 C48 -58.1(2) . . . . ?
Fe3 C42 C54 C75 125.9(4) . . . . ?
Fe3 C42 C66 C60 60.0(2) . . . . ?
Fe3 C42 C66 C41 -124.0(4) . . . . ?
Fe3 C48 C54 C42 58.8(2) . . . . ?
Fe3 C48 C54 C75 -125.1(4) . . . . ?
Fe3 C48 C60 C66 -60.1(2) . . . . ?
Fe3 C48 C60 C81 121.3(4) . . . . ?
Fe3 C60 C66 C42 -61.2(2) . . . . ?
Fe3 C60 C66 C41 122.9(4) . . . . ?
Fe2 C43 C87 C11 60.5(4) . . . . ?
Fe2 C43 C87 C47 -123.7(6) . . . . ?
Fe2 C43 C45 C89 -58.8(5) . . . . ?
Fe2 C43 C45 C91 119.1(9) . . . . ?
Fe2 C87 C11 C89 60.9(5) . . . . ?
Fe2 C87 C11 C93 -123.6(7) . . . . ?
Fe2 C11 C89 C45 60.5(5) . . . . ?
Fe2 C11 C89 C23 -123.3(8) . . . . ?
Fe2 C89 C45 C43 58.0(5) . . . . ?
Fe2 C89 C45 C91 -120.1(8) . . . . ?
Fe5 C50 C88 C86 -60.1(2) . . . . ?
Fe5 C50 C88 C79 125.1(4) . . . . ?
Fe5 C50 C31 C29 61.1(3) . . . . ?
Fe5 C50 C31 C21 -121.1(4) . . . . ?
Fe5 C86 C88 C50 59.4(3) . . . . ?
Fe5 C86 C88 C79 -125.6(4) . . . . ?
Fe5 C86 C29 C31 -58.8(3) . . . . ?
Fe5 C86 C29 C85 124.0(4) . . . . ?
Fe5 C29 C31 C50 -60.3(3) . . . . ?
Fe5 C29 C31 C21 122.0(4) . . . . ?
P1 C24 C32 Fe1 -136.8(4) . . . . ?
P1 C24 C32 C20 166.1(3) . . . . ?
P1 C24 C32 C76 5.7(6) . . . . ?
P10 P1 C24 Fe1 -161.2(2) . . . . ?
P10 P1 C24 C10 113.1(3) . . . . ?
P10 P1 C24 C32 -49.5(4) . . . . ?
P12 P1 C24 Fe1 82.2(3) . . . . ?
P12 P1 C24 C10 -3.5(3) . . . . ?
P12 P1 C24 C32 -166.0(3) . . . . ?
P14 P6 C36 Fe4 -82.8(3) . . . . ?
P14 P6 C36 C8 2.2(3) . . . . ?
P14 P6 C36 C12 164.3(3) . . . . ?
P16 P6 C36 Fe4 160.3(2) . . . . ?
P16 P6 C36 C8 -114.7(3) . . . . ?
P16 P6 C36 C12 47.4(4) . . . . ?
P18 P4 C34 Fe4 162.4(2) . . . . ?
P18 P4 C34 C18 -111.9(3) . . . . ?
P18 P4 C34 C28 50.1(4) . . . . ?
P20 P4 C34 Fe4 -80.4(3) . . . . ?
P20 P4 C34 C18 5.2(3) . . . . ?
P20 P4 C34 C28 167.3(3) . . . . ?
P11 P8 C40 Fe1 -163.3(3) . . . . ?
P11 P8 C40 C30 -49.6(4) . . . . ?
P11 P8 C40 C38 111.9(3) . . . . ?
P13 P8 C40 Fe1 79.8(3) . . . . ?
P13 P8 C40 C30 -166.5(3) . . . . ?
P13 P8 C40 C38 -5.0(3) . . . . ?
C1 C26 C38 Fe1 59.7(3) . . . . ?
C1 C26 C38 C40 -2.2(4) . . . . ?
C1 C26 C52 C62 -159.3(4) . . . . ?
C1 C26 C52 C55 -35.2(5) . . . . ?
C1 C26 C52 C33 83.3(4) . . . . ?
C1 C30 C40 Fe1 -56.9(3) . . . . ?
C1 C30 C40 P8 165.2(3) . . . . ?
C1 C30 C40 C38 2.5(4) . . . . ?
C1 C30 C84 C49 165.2(4) . . . . ?
C1 C30 C84 C51 40.5(5) . . . . ?
C1 C30 C84 C69 -76.2(4) . . . . ?
C4 C6 C8 Fe4 -59.1(2) . . . . ?
C4 C6 C8 C36 2.7(4) . . . . ?
C4 C6 C56 C96 -85.3(4) . . . . ?
C4 C6 C56 C27 32.6(5) . . . . ?
C4 C6 C56 C101 156.7(4) . . . . ?
C4 C12 C36 Fe4 57.3(2) . . . . ?
C4 C12 C36 P6 -165.2(3) . . . . ?
C4 C12 C36 C8 -1.8(4) . . . . ?
C4 C12 C68 C82 -40.7(4) . . . . ?
C4 C12 C68 C94 76.6(4) . . . . ?
C4 C12 C68 C13 -164.1(3) . . . . ?
C6 C4 C12 Fe4 60.6(3) . . . . ?
C6 C4 C12 C36 3.6(4) . . . . ?
C6 C4 C12 C68 -159.1(3) . . . . ?
C6 C8 C36 Fe4 -62.8(3) . . . . ?
C6 C8 C36 P6 166.1(3) . . . . ?
C6 C8 C36 C12 -0.5(4) . . . . ?
C8 C6 C56 C96 77.0(4) . . . . ?
C8 C6 C56 C27 -165.1(4) . . . . ?
C8 C6 C56 C101 -41.0(5) . . . . ?
C10 C16 C20 Fe1 -57.9(2) . . . . ?
C10 C16 C20 C32 4.0(4) . . . . ?
C10 C16 C78 C15 40.3(5) . . . . ?
C10 C16 C78 C2 -77.6(5) . . . . ?
C10 C16 C78 C71 164.6(4) . . . . ?
C10 C24 C32 Fe1 59.3(2) . . . . ?
C10 C24 C32 C20 2.2(4) . . . . ?
C10 C24 C32 C76 -158.1(4) . . . . ?
C12 C4 C6 Fe4 -61.5(2) . . . . ?
C12 C4 C6 C8 -3.9(4) . . . . ?
C12 C4 C6 C56 161.6(3) . . . . ?
C14 C18 C34 Fe4 -61.8(2) . . . . ?
C14 C18 C34 P4 167.0(2) . . . . ?
C14 C18 C34 C28 0.5(4) . . . . ?
C14 C22 C28 Fe4 60.3(2) . . . . ?
C14 C22 C28 C34 3.4(4) . . . . ?
C14 C22 C28 C74 -158.7(3) . . . . ?
C16 C10 C24 Fe1 62.7(3) . . . . ?
C16 C10 C24 P1 -166.5(3) . . . . ?
C16 C10 C24 C32 0.2(4) . . . . ?
C16 C20 C32 Fe1 -60.6(3) . . . . ?
C16 C20 C32 C24 -3.9(4) . . . . ?
C16 C20 C32 C76 158.8(3) . . . . ?
C18 C14 C22 Fe4 59.0(2) . . . . ?
C18 C14 C22 C28 -3.0(4) . . . . ?
C18 C14 C58 C80 -37.3(5) . . . . ?
C18 C14 C58 C25 -161.9(3) . . . . ?
C18 C14 C58 C61 79.9(4) . . . . ?
C20 C16 C78 C15 -157.5(4) . . . . ?
C20 C16 C78 C2 84.6(4) . . . . ?
C20 C16 C78 C71 -33.3(5) . . . . ?
C20 C32 C76 C90 165.9(3) . . . . ?
C20 C32 C76 C3 42.1(5) . . . . ?
C20 C32 C76 C7 -75.7(4) . . . . ?
C22 C14 C18 Fe4 -60.3(2) . . . . ?
C22 C14 C18 C34 1.5(4) . . . . ?
C22 C14 C58 C80 160.8(4) . . . . ?
C22 C14 C58 C25 36.1(5) . . . . ?
C22 C14 C58 C61 -82.0(4) . . . . ?
C22 C28 C34 Fe4 57.0(2) . . . . ?
C22 C28 C34 P4 -165.7(3) . . . . ?
C22 C28 C34 C18 -2.3(4) . . . . ?
C22 C28 C74 C53 -164.3(3) . . . . ?
C22 C28 C74 C59 -40.3(5) . . . . ?
C22 C28 C74 C63 76.7(4) . . . . ?
C24 C10 C16 Fe1 -61.8(3) . . . . ?
C24 C10 C16 C20 -2.5(4) . . . . ?
C24 C10 C16 C78 162.5(4) . . . . ?
C24 C32 C76 C90 -36.2(5) . . . . ?
C24 C32 C76 C3 -160.1(4) . . . . ?
C24 C32 C76 C7 82.2(5) . . . . ?
C26 C1 C30 Fe1 -61.0(3) . . . . ?
C26 C1 C30 C40 -4.0(4) . . . . ?
C26 C1 C30 C84 159.5(3) . . . . ?
C26 C38 C40 Fe1 62.1(2) . . . . ?
C26 C38 C40 P8 -166.5(2) . . . . ?
C26 C38 C40 C30 -0.2(4) . . . . ?
C30 C1 C26 Fe1 62.5(3) . . . . ?
C30 C1 C26 C38 3.9(4) . . . . ?
C30 C1 C26 C52 -161.8(3) . . . . ?
C34 C28 C74 C53 38.4(5) . . . . ?
C34 C28 C74 C59 162.4(4) . . . . ?
C34 C28 C74 C63 -80.7(5) . . . . ?
C36 C12 C68 C82 161.0(4) . . . . ?
C36 C12 C68 C94 -81.7(4) . . . . ?
C36 C12 C68 C13 37.6(5) . . . . ?
C38 C26 C52 C62 37.9(5) . . . . ?
C38 C26 C52 C55 161.9(3) . . . . ?
C38 C26 C52 C33 -79.5(4) . . . . ?
C40 C30 C84 C49 -35.4(5) . . . . ?
C40 C30 C84 C51 -160.0(4) . . . . ?
C40 C30 C84 C69 83.2(5) . . . . ?
C44 C46 C70 Fe6 59.4(3) . . . . ?
C44 C46 C70 C64 -1.3(4) . . . . ?
C44 C46 C70 C5 -176.9(4) . . . . ?
C44 C46 C70 Fe6A 60.3(6) . . . . ?
C46 C44 C72 Fe6 -61.2(2) . . . . ?
C46 C44 C72 C64 -0.5(4) . . . . ?
C46 C44 C72 C73 176.1(4) . . . . ?
C46 C44 C72 Fe6A -48.5(4) . . . . ?
C46 C70 Fe6A C44 -34.3(3) . . . . ?
C46 C70 Fe6A C64 -114.7(4) . . . . ?
C46 C70 Fe6A C72 -75.9(4) . . . . ?
C46 C70 Fe6A P10A 109.3(6) . . . . ?
C46 C70 Fe6A P5A 163.6(8) . . . . ?
C46 C70 Fe6A P12A 7(2) . . . . ?
C46 C70 Fe6A P7A -144(2) . . . . ?
C48 C60 C66 Fe3 60.4(2) . . . . ?
C48 C60 C66 C42 -0.8(4) . . . . ?
C48 C60 C66 C41 -176.6(4) . . . . ?
C48 C60 C66 Fe3A 52.8(5) . . . . ?
C52 C26 C38 Fe1 -134.7(4) . . . . ?
C52 C26 C38 C40 163.4(3) . . . . ?
C54 C42 C66 Fe3 -59.7(2) . . . . ?
C54 C42 C66 C60 0.4(4) . . . . ?
C54 C42 C66 C41 176.3(4) . . . . ?
C54 C42 C66 Fe3A -58.8(5) . . . . ?
C54 C48 C60 Fe3 61.0(2) . . . . ?
C54 C48 C60 C66 0.9(4) . . . . ?
C54 C48 C60 C81 -177.7(3) . . . . ?
C54 C48 C60 Fe3A 59.8(5) . . . . ?
C56 C6 C8 Fe4 135.9(4) . . . . ?
C56 C6 C8 C36 -162.2(3) . . . . ?
C58 C14 C18 Fe4 134.8(3) . . . . ?
C58 C14 C18 C34 -163.4(3) . . . . ?
C58 C14 C22 Fe4 -136.1(4) . . . . ?
C58 C14 C22 C28 161.8(3) . . . . ?
C60 C48 C54 Fe3 -59.5(2) . . . . ?
C60 C48 C54 C42 -0.7(4) . . . . ?
C60 C48 C54 C75 175.4(3) . . . . ?
C60 C48 C54 Fe3A -70.8(4) . . . . ?
C64 C70 Fe6A C44 80.4(4) . . . . ?
C64 C70 Fe6A C46 114.7(4) . . . . ?
C64 C70 Fe6A C72 38.8(3) . . . . ?
C64 C70 Fe6A P10A -136.0(7) . . . . ?
C64 C70 Fe6A P5A -81.8(7) . . . . ?
C64 C70 Fe6A P12A 122(2) . . . . ?
C64 C70 Fe6A P7A -29.2(18) . . . . ?
C66 C42 C54 Fe3 58.3(2) . . . . ?
C66 C42 C54 C48 0.2(4) . . . . ?
C66 C42 C54 C75 -175.8(4) . . . . ?
C66 C42 C54 Fe3A 69.6(4) . . . . ?
C68 C12 C36 Fe4 -141.9(4) . . . . ?
C68 C12 C36 P6 -4.4(6) . . . . ?
C68 C12 C36 C8 159.0(3) . . . . ?
C70 C64 C72 Fe6 60.4(3) . . . . ?
C70 C64 C72 C44 -0.3(4) . . . . ?
C70 C64 C72 C73 -176.9(4) . . . . ?
C70 C64 C72 Fe6A 57.8(6) . . . . ?
C70 C64 Fe6A C44 -82.6(4) . . . . ?
C70 C64 Fe6A C46 -41.2(3) . . . . ?
C70 C64 Fe6A C72 -117.2(5) . . . . ?
C70 C64 Fe6A P10A 61.6(9) . . . . ?
C70 C64 Fe6A P5A 112.2(6) . . . . ?
C70 C64 Fe6A P12A -145.8(17) . . . . ?
C70 C64 Fe6A P7A 165.2(9) . . . . ?
C72 C44 C46 Fe6 60.6(2) . . . . ?
C72 C44 C46 C70 1.2(4) . . . . ?
C72 C44 C46 C19 -175.4(3) . . . . ?
C72 C44 C46 Fe6A 49.9(4) . . . . ?
C72 C64 C70 Fe6 -60.1(3) . . . . ?
C72 C64 C70 C46 1.0(4) . . . . ?
C72 C64 C70 C5 176.5(4) . . . . ?
C72 C64 C70 Fe6A -67.5(6) . . . . ?
C72 C64 Fe6A C44 34.6(3) . . . . ?
C72 C64 Fe6A C46 76.0(4) . . . . ?
C72 C64 Fe6A C70 117.2(5) . . . . ?
C72 C64 Fe6A P10A 178.8(11) . . . . ?
C72 C64 Fe6A P5A -130.5(6) . . . . ?
C72 C64 Fe6A P12A -28.5(15) . . . . ?
C72 C64 Fe6A P7A -77.6(7) . . . . ?
C74 C28 C34 Fe4 -143.1(4) . . . . ?
C74 C28 C34 P4 -5.8(6) . . . . ?
C74 C28 C34 C18 157.6(3) . . . . ?
C78 C16 C20 Fe1 136.8(4) . . . . ?
C78 C16 C20 C32 -161.3(3) . . . . ?
C84 C30 C40 Fe1 141.2(4) . . . . ?
C84 C30 C40 P8 3.3(6) . . . . ?
C84 C30 C40 C38 -159.3(4) . . . . ?
C86 C29 C31 Fe5 59.5(3) . . . . ?
C86 C29 C31 C50 -0.8(4) . . . . ?
C86 C29 C31 C21 -178.6(4) . . . . ?
C88 C50 C31 Fe5 -60.8(3) . . . . ?
C88 C50 C31 C29 0.3(4) . . . . ?
C88 C50 C31 C21 178.1(4) . . . . ?
C88 C86 C29 Fe5 59.8(3) . . . . ?
C88 C86 C29 C31 1.0(4) . . . . ?
C88 C86 C29 C85 -176.2(4) . . . . ?
C57 P4 C34 Fe4 38.2(4) . . . . ?
C57 P4 C34 C18 123.8(3) . . . . ?
C57 P4 C34 C28 -74.1(4) . . . . ?
C29 C86 C88 Fe5 -60.2(3) . . . . ?
C29 C86 C88 C50 -0.7(4) . . . . ?
C29 C86 C88 C79 174.2(4) . . . . ?
C29 C86 C88 Fe5A -75.9(4) . . . . ?
C31 C50 C88 Fe5 60.3(3) . . . . ?
C31 C50 C88 C86 0.3(4) . . . . ?
C31 C50 C88 C79 -174.5(4) . . . . ?
C31 C50 C88 Fe5A 74.8(4) . . . . ?
C65 P6 C36 Fe4 36.4(4) . . . . ?
C65 P6 C36 C8 121.3(3) . . . . ?
C65 P6 C36 C12 -76.5(4) . . . . ?
C67 P1 C24 Fe1 -37.0(4) . . . . ?
C67 P1 C24 C10 -122.7(3) . . . . ?
C67 P1 C24 C32 74.7(4) . . . . ?
C17 C48 C54 Fe3 125.9(3) . . . . ?
C17 C48 C54 C42 -175.3(3) . . . . ?
C17 C48 C54 C75 0.8(6) . . . . ?
C17 C48 C54 Fe3A 114.7(5) . . . . ?
C17 C48 C60 Fe3 -124.4(3) . . . . ?
C17 C48 C60 C66 175.5(3) . . . . ?
C17 C48 C60 C81 -3.1(6) . . . . ?
C17 C48 C60 Fe3A -125.6(6) . . . . ?
C35 P8 C40 Fe1 -38.4(4) . . . . ?
C35 P8 C40 C30 75.4(4) . . . . ?
C35 P8 C40 C38 -123.1(3) . . . . ?
C9 C42 C54 Fe3 -124.3(4) . . . . ?
C9 C42 C54 C48 177.6(3) . . . . ?
C9 C42 C54 C75 1.6(6) . . . . ?
C9 C42 C54 Fe3A -113.0(5) . . . . ?
C9 C42 C66 Fe3 123.0(4) . . . . ?
C9 C42 C66 C60 -177.0(3) . . . . ?
C9 C42 C66 C41 -1.1(6) . . . . ?
C9 C42 C66 Fe3A 123.8(5) . . . . ?
C37 C44 C46 Fe6 -123.5(4) . . . . ?
C37 C44 C46 C70 177.1(4) . . . . ?
C37 C44 C46 C19 0.5(6) . . . . ?
C37 C44 C46 Fe6A -134.2(5) . . . . ?
C37 C44 C72 Fe6 122.8(4) . . . . ?
C37 C44 C72 C64 -176.5(4) . . . . ?
C37 C44 C72 C73 0.1(6) . . . . ?
C37 C44 C72 Fe6A 135.4(5) . . . . ?
C19 C46 C70 Fe6 -124.1(4) . . . . ?
C19 C46 C70 C64 175.1(3) . . . . ?
C19 C46 C70 C5 -0.4(6) . . . . ?
C19 C46 C70 Fe6A -123.2(6) . . . . ?
C77 C50 C88 Fe5 -124.7(4) . . . . ?
C77 C50 C88 C86 175.2(3) . . . . ?
C77 C50 C88 C79 0.4(6) . . . . ?
C77 C50 C88 Fe5A -110.2(4) . . . . ?
C77 C50 C31 Fe5 124.3(4) . . . . ?
C77 C50 C31 C29 -174.6(4) . . . . ?
C77 C50 C31 C21 3.2(6) . . . . ?
C39 C86 C88 Fe5 123.7(4) . . . . ?
C39 C86 C88 C50 -176.8(4) . . . . ?
C39 C86 C88 C79 -1.9(6) . . . . ?
C39 C86 C88 Fe5A 108.1(4) . . . . ?
C39 C86 C29 Fe5 -124.2(4) . . . . ?
C39 C86 C29 C31 177.0(4) . . . . ?
C39 C86 C29 C85 -0.2(6) . . . . ?
C5 C70 Fe6A C44 -159.8(5) . . . . ?
C5 C70 Fe6A C46 -125.5(6) . . . . ?
C5 C70 Fe6A C64 119.9(6) . . . . ?
C5 C70 Fe6A C72 158.7(5) . . . . ?
C5 C70 Fe6A P10A -16.1(9) . . . . ?
C5 C70 Fe6A P5A 38.1(10) . . . . ?
C5 C70 Fe6A P12A -119(2) . . . . ?
C5 C70 Fe6A P7A 90.6(19) . . . . ?
C81 C60 C66 Fe3 -121.0(4) . . . . ?
C81 C60 C66 C42 177.8(3) . . . . ?
C81 C60 C66 C41 2.0(6) . . . . ?
C81 C60 C66 Fe3A -128.7(5) . . . . ?
C83 C64 C70 Fe6 123.7(4) . . . . ?
C83 C64 C70 C46 -175.2(4) . . . . ?
C83 C64 C70 C5 0.3(7) . . . . ?
C83 C64 C70 Fe6A 116.3(7) . . . . ?
C83 C64 C72 Fe6 -123.4(4) . . . . ?
C83 C64 C72 C44 175.9(4) . . . . ?
C83 C64 C72 C73 -0.7(6) . . . . ?
C83 C64 C72 Fe6A -126.0(7) . . . . ?
C83 C64 Fe6A C44 160.0(5) . . . . ?
C83 C64 Fe6A C46 -158.6(5) . . . . ?
C83 C64 Fe6A C70 -117.4(6) . . . . ?
C83 C64 Fe6A C72 125.4(6) . . . . ?
C83 C64 Fe6A P10A -55.8(12) . . . . ?
C83 C64 Fe6A P5A -5.2(9) . . . . ?
C83 C64 Fe6A P12A 96.8(16) . . . . ?
C83 C64 Fe6A P7A 47.8(9) . . . . ?
C85 C29 C31 Fe5 -123.4(4) . . . . ?
C85 C29 C31 C50 176.3(4) . . . . ?
C85 C29 C31 C21 -1.5(7) . . . . ?
C43 C87 C11 Fe2 -60.3(4) . . . . ?
C43 C87 C11 C89 0.5(6) . . . . ?
C43 C87 C11 C93 176.1(7) . . . . ?
C87 C43 C45 Fe2 60.7(4) . . . . ?
C87 C43 C45 C89 1.9(8) . . . . ?
C87 C43 C45 C91 179.8(8) . . . . ?
C87 C11 C89 Fe2 -59.8(4) . . . . ?
C87 C11 C89 C45 0.6(8) . . . . ?
C87 C11 C89 C23 176.8(7) . . . . ?
C11 C89 C45 Fe2 -59.5(5) . . . . ?
C11 C89 C45 C43 -1.5(9) . . . . ?
C11 C89 C45 C91 -179.6(8) . . . . ?
C45 C43 C87 Fe2 -62.0(5) . . . . ?
C45 C43 C87 C11 -1.5(7) . . . . ?
C45 C43 C87 C47 174.3(7) . . . . ?
C23 C89 C45 Fe2 124.3(8) . . . . ?
C23 C89 C45 C43 -177.7(8) . . . . ?
C23 C89 C45 C91 4.2(13) . . . . ?
C93 C11 C89 Fe2 124.8(7) . . . . ?
C93 C11 C89 C45 -174.7(7) . . . . ?
C93 C11 C89 C23 1.5(12) . . . . ?
C47 C87 C11 Fe2 124.2(7) . . . . ?
C47 C87 C11 C89 -175.0(7) . . . . ?
C47 C87 C11 C93 0.6(10) . . . . ?
C95 C43 C87 Fe2 121.0(7) . . . . ?
C95 C43 C87 C11 -178.5(7) . . . . ?
C95 C43 C87 C47 -2.7(10) . . . . ?
C95 C43 C45 Fe2 -122.1(7) . . . . ?
C95 C43 C45 C89 179.0(7) . . . . ?
C95 C43 C45 C91 -3.0(13) . . . . ?
C87A C11A C89A C45A 1.2(9) . . . . ?
C87A C11A C89A C23A 177.5(8) . . . . ?
C87A C11A C89A Fe2A -59.9(7) . . . . ?
C11A C87A C102 C45A -0.8(8) . . . . ?
C11A C87A C102 C95A -174.8(9) . . . . ?
C11A C87A C102 Fe2A 47.2(6) . . . . ?
C11A C89A C45A C91A 175.2(8) . . . . ?
C11A C89A C45A Fe2A -72.2(7) . . . . ?
C11A C89A C45A C102 -1.7(9) . . . . ?
C11A C89A Fe2A C87A 33.1(4) . . . . ?
C11A C89A Fe2A C45A 112.3(6) . . . . ?
C11A C89A Fe2A P14A -5.9(13) . . . . ?
C11A C89A Fe2A P16A -106.7(6) . . . . ?
C11A C89A Fe2A P3A -160.5(7) . . . . ?
C11A C89A Fe2A P17A 140(2) . . . . ?
C11A C89A Fe2A C102 73.4(5) . . . . ?
C89A C45A Fe2A C87A 81.1(5) . . . . ?
C89A C45A Fe2A C11A 40.9(4) . . . . ?
C89A C45A Fe2A P14A 135.2(12) . . . . ?
C89A C45A Fe2A P16A -57.6(9) . . . . ?
C89A C45A Fe2A P3A -112.8(7) . . . . ?
C89A C45A Fe2A P17A -168.0(8) . . . . ?
C89A C45A Fe2A C102 116.9(6) . . . . ?
C89A C45A C102 C87A 1.5(9) . . . . ?
C89A C45A C102 C95A 175.5(8) . . . . ?
C89A C45A C102 Fe2A -60.3(6) . . . . ?
C45A C89A Fe2A C87A -79.2(5) . . . . ?
C45A C89A Fe2A C11A -112.3(6) . . . . ?
C45A C89A Fe2A P14A -118.2(13) . . . . ?
C45A C89A Fe2A P16A 141.1(7) . . . . ?
C45A C89A Fe2A P3A 87.2(8) . . . . ?
C45A C89A Fe2A P17A 28(2) . . . . ?
C45A C89A Fe2A C102 -38.8(5) . . . . ?
C91A C45A Fe2A C87A -162.0(10) . . . . ?
C91A C45A Fe2A C11A 157.8(10) . . . . ?
C91A C45A Fe2A C89A 116.9(11) . . . . ?
C91A C45A Fe2A P14A -107.9(13) . . . . ?
C91A C45A Fe2A P16A 59.3(13) . . . . ?
C91A C45A Fe2A P3A 4.1(12) . . . . ?
C91A C45A Fe2A P17A -51.1(12) . . . . ?
C91A C45A Fe2A C102 -126.2(12) . . . . ?
C91A C45A C102 C87A -175.3(8) . . . . ?
C91A C45A C102 C95A -1.4(14) . . . . ?
C91A C45A C102 Fe2A 122.8(10) . . . . ?
C23A C89A C45A C91A -1.2(14) . . . . ?
C23A C89A C45A Fe2A 111.5(9) . . . . ?
C23A C89A C45A C102 -178.1(8) . . . . ?
C23A C89A Fe2A C87A 161.9(9) . . . . ?
C23A C89A Fe2A C11A 128.8(10) . . . . ?
C23A C89A Fe2A C45A -119.0(10) . . . . ?
C23A C89A Fe2A P14A 122.9(13) . . . . ?
C23A C89A Fe2A P16A 22.1(9) . . . . ?
C23A C89A Fe2A P3A -31.7(11) . . . . ?
C23A C89A Fe2A P17A -91(2) . . . . ?
C23A C89A Fe2A C102 -157.8(9) . . . . ?
C93A C11A C89A C45A -176.8(8) . . . . ?
C93A C11A C89A C23A -0.5(13) . . . . ?
C93A C11A C89A Fe2A 122.1(8) . . . . ?
C47A C87A C11A C89A -177.5(8) . . . . ?
C47A C87A C11A C93A 0.5(12) . . . . ?
C47A C87A C11A Fe2A 135.3(8) . . . . ?
C47A C87A C102 C45A 176.5(8) . . . . ?
C47A C87A C102 C95A 2.5(14) . . . . ?
C47A C87A C102 Fe2A -135.5(8) . . . . ?
Fe2A C87A C11A C89A 47.1(6) . . . . ?
Fe2A C87A C11A C93A -134.8(9) . . . . ?
Fe2A C87A C102 C45A -48.0(5) . . . . ?
Fe2A C87A C102 C95A 138.0(10) . . . . ?
Fe2A C11A C89A C45A 61.1(6) . . . . ?
Fe2A C11A C89A C23A -122.6(10) . . . . ?
Fe2A C89A C45A C91A -112.6(9) . . . . ?
Fe2A C89A C45A C102 70.5(7) . . . . ?
Fe2A C45A C102 C87A 61.9(7) . . . . ?
Fe2A C45A C102 C95A -124.2(9) . . . . ?
P6A C1I C1J Fe4 -143(2) . . . . ?
P6A C1I C1J C56A 7(5) . . . . ?
P6A C1I C1J C1K 163(3) . . . . ?
P14A P6A C1I Fe4 -170.2(18) . . . . ?
P14A P6A C1I C1H 110.1(19) . . . . ?
P14A P6A C1I C1J -52(3) . . . . ?
P16A P6A C1I Fe4 72(3) . . . . ?
P16A P6A C1I C1H -7(2) . . . . ?
P16A P6A C1I C1J -169(2) . . . . ?
Fe3A C42 C54 C48 -69.4(4) . . . . ?
Fe3A C42 C54 C75 114.6(5) . . . . ?
Fe3A C42 C66 C60 59.2(5) . . . . ?
Fe3A C42 C66 C41 -124.9(6) . . . . ?
Fe3A C48 C54 C42 70.1(4) . . . . ?
Fe3A C48 C54 C75 -113.9(5) . . . . ?
Fe3A C48 C60 C66 -58.8(5) . . . . ?
Fe3A C48 C60 C81 122.6(6) . . . . ?
Fe3A C60 C66 C42 -53.5(5) . . . . ?
Fe3A C60 C66 C41 130.6(6) . . . . ?
P4A C1B C1C Fe4 129(2) . . . . ?
P4A C1B C1C C1D -167(2) . . . . ?
P4A C1B C1F Fe4 -143(4) . . . . ?
P4A C1B C1F C58A 2(5) . . . . ?
P4A C1B C1F C1E 166(3) . . . . ?
P18A P4A C1B Fe4 70(3) . . . . ?
P18A P4A C1B C1C -6(2) . . . . ?
P18A P4A C1B C1F -165(3) . . . . ?
P20A P4A C1B Fe4 -174(2) . . . . ?
P20A P4A C1B C1C 110.7(19) . . . . ?
P20A P4A C1B C1F -49(4) . . . . ?
C97 P6A C1I Fe4 -45(3) . . . . ?
C97 P6A C1I C1H -125(2) . . . . ?
C97 P6A C1I C1J 73(3) . . . . ?
P8A C38A C40A C30A 168(2) . . . . ?
P11A P8A C38A Fe1 -78(3) . . . . ?
P11A P8A C38A C26A 167(3) . . . . ?
P11A P8A C38A C40A 5(3) . . . . ?
P13A P8A C38A Fe1 169(2) . . . . ?
P13A P8A C38A C26A 54(4) . . . . ?
P13A P8A C38A C40A -108(2) . . . . ?
Fe5A C50 C88 C86 -74.5(3) . . . . ?
Fe5A C50 C88 C79 110.7(5) . . . . ?
Fe5A C50 C31 C29 58.1(4) . . . . ?
Fe5A C50 C31 C21 -124.2(4) . . . . ?
Fe5A C86 C88 C50 75.1(3) . . . . ?
Fe5A C86 C88 C79 -109.9(5) . . . . ?
Fe5A C86 C29 C31 -56.9(4) . . . . ?
Fe5A C86 C29 C85 125.9(4) . . . . ?
P1A C10A C16A Fe1 138(2) . . . . ?
P1A C10A C16A C20A -168(3) . . . . ?
P1A C10A C16A C78A -14(4) . . . . ?
P1A C10A C24A Fe1 -129.1(17) . . . . ?
P1A C10A C24A C32A 169(2) . . . . ?
P10A P1A C10A Fe1 -75(2) . . . . ?
P10A P1A C10A C16A 171(2) . . . . ?
P10A P1A C10A C24A 4(2) . . . . ?
P12A P1A C10A Fe1 169.2(17) . . . . ?
P12A P1A C10A C16A 55(3) . . . . ?
P12A P1A C10A C24A -113(2) . . . . ?
Fe6A C44 C46 C70 -48.7(4) . . . . ?
Fe6A C44 C46 C19 134.7(5) . . . . ?
Fe6A C44 C72 C64 48.0(3) . . . . ?
Fe6A C44 C72 C73 -135.4(5) . . . . ?
Fe6A C46 C70 C64 -61.6(6) . . . . ?
Fe6A C46 C70 C5 122.9(6) . . . . ?
Fe6A C64 C70 C46 68.5(6) . . . . ?
Fe6A C64 C70 C5 -116.0(7) . . . . ?
Fe6A C64 C72 C44 -58.1(6) . . . . ?
Fe6A C64 C72 C73 125.2(6) . . . . ?
C98 P1A C10A Fe1 41(3) . . . . ?
C98 P1A C10A C16A -74(3) . . . . ?
C98 P1A C10A C24A 119(2) . . . . ?
C99 P8A C38A Fe1 42(4) . . . . ?
C99 P8A C38A C26A -73(3) . . . . ?
C99 P8A C38A C40A 125(3) . . . . ?
C100 P4A C1B Fe4 -50(3) . . . . ?
C100 P4A C1B C1C -125(2) . . . . ?
C100 P4A C1B C1F 75(4) . . . . ?
C10A C16A C20A Fe1 -57.4(13) . . . . ?
C10A C16A C20A C32A 2.1(18) . . . . ?
C10A C16A C78A C15A 45(4) . . . . ?
C10A C16A C78A C2A -75(3) . . . . ?
C10A C16A C78A C71A 166(3) . . . . ?
C10A C24A C32A Fe1 69(2) . . . . ?
C10A C24A C32A C20A 2(3) . . . . ?
C10A C24A C32A C76A -162(3) . . . . ?
C16A C10A C24A Fe1 60.9(17) . . . . ?
C16A C10A C24A C32A -1(3) . . . . ?
C16A C20A C32A Fe1 -68.4(17) . . . . ?
C16A C20A C32A C24A -3(3) . . . . ?
C16A C20A C32A C76A 163(3) . . . . ?
C20A C16A C78A C15A -164(2) . . . . ?
C20A C16A C78A C2A 76(3) . . . . ?
C20A C16A C78A C71A -43(3) . . . . ?
C20A C32A C76A C90A 160(3) . . . . ?
C20A C32A C76A C3A 36(4) . . . . ?
C20A C32A C76A C7A -84(3) . . . . ?
C24A C10A C16A Fe1 -54.2(17) . . . . ?
C24A C10A C16A C20A -0.5(18) . . . . ?
C24A C10A C16A C78A 154(3) . . . . ?
C24A C32A C76A C90A -37(4) . . . . ?
C24A C32A C76A C3A -161(3) . . . . ?
C24A C32A C76A C7A 79(4) . . . . ?
C78A C16A C20A Fe1 145(2) . . . . ?
C78A C16A C20A C32A -155(3) . . . . ?
C1A C26A C38A Fe1 55(2) . . . . ?
C1A C26A C38A P8A -167(3) . . . . ?
C1A C26A C38A C40A -3(3) . . . . ?
C1A C26A C52A C62A -163(3) . . . . ?
C1A C26A C52A C55A -43(4) . . . . ?
C1A C26A C52A C33A 76(4) . . . . ?
C1A C30A C40A C38A -0.6(19) . . . . ?
C1A C30A C84A C49A 158(3) . . . . ?
C1A C30A C84A C51A 29(4) . . . . ?
C1A C30A C84A C69A -87(3) . . . . ?
C26A C1A C30A Fe1 -58.8(19) . . . . ?
C26A C1A C30A C40A -1.3(19) . . . . ?
C26A C1A C30A C84A 166(3) . . . . ?
C26A C38A C40A C30A 2(3) . . . . ?
C30A C1A C26A Fe1 53.8(16) . . . . ?
C30A C1A C26A C38A 3(3) . . . . ?
C30A C1A C26A C52A -159(3) . . . . ?
C38A C26A C52A C62A 40(4) . . . . ?
C38A C26A C52A C55A 161(3) . . . . ?
C38A C26A C52A C33A -81(4) . . . . ?
C40A C30A C84A C49A -37(4) . . . . ?
C40A C30A C84A C51A -166(3) . . . . ?
C40A C30A C84A C69A 78(3) . . . . ?
C52A C26A C38A Fe1 -146(3) . . . . ?
C52A C26A C38A P8A -8(5) . . . . ?
C52A C26A C38A C40A 156(3) . . . . ?
C84A C30A C40A C38A -168(3) . . . . ?
C74A C1D C1E Fe4 133(3) . . . . ?
C74A C1D C1E C1F -164(3) . . . . ?
C53A C74A C1D Fe4 -64(4) . . . . ?
C53A C74A C1D C1C 34(4) . . . . ?
C53A C74A C1D C1E -159(3) . . . . ?
C59A C74A C1D Fe4 62(4) . . . . ?
C59A C74A C1D C1C 160(3) . . . . ?
C59A C74A C1D C1E -33(4) . . . . ?
C63A C74A C1D Fe4 -177(3) . . . . ?
C63A C74A C1D C1C -79(4) . . . . ?
C63A C74A C1D C1E 88(3) . . . . ?
C25A C58A C1F Fe4 -58(5) . . . . ?
C25A C58A C1F C1B -156(3) . . . . ?
C25A C58A C1F C1E 43(4) . . . . ?
C61A C58A C1F Fe4 -175(4) . . . . ?
C61A C58A C1F C1B 86(3) . . . . ?
C61A C58A C1F C1E -75(3) . . . . ?
C80A C58A C1F Fe4 65(5) . . . . ?
C80A C58A C1F C1B -34(4) . . . . ?
C80A C58A C1F C1E 165(3) . . . . ?
C1B Fe4 C1C C1D -115.2(11) . . . . ?
C1B C1C C1D Fe4 -65.8(14) . . . . ?
C1B C1C C1D C74A 165(4) . . . . ?
C1B C1C C1D C1E -2.7(19) . . . . ?
C1C C1B C1F Fe4 56.7(15) . . . . ?
C1C C1B C1F C58A -158(3) . . . . ?
C1C C1B C1F C1E 6(3) . . . . ?
C1C C1D C1E Fe4 -56.7(15) . . . . ?
C1C C1D C1E C1F 6(3) . . . . ?
C1D Fe4 C1C C1B 115.2(11) . . . . ?
C1D C1E C1F Fe4 -56(2) . . . . ?
C1D C1E C1F C58A 157(3) . . . . ?
C1D C1E C1F C1B -7(3) . . . . ?
C1F C1B C1C Fe4 -66.2(18) . . . . ?
C1F C1B C1C C1D -1.8(19) . . . . ?
C56A C1J C1K Fe4 -144(2) . . . . ?
C56A C1J C1K C1G 159(3) . . . . ?
C68A C1G C1H Fe4 -127(2) . . . . ?
C68A C1G C1H C1I 162(3) . . . . ?
C68A C1G C1K Fe4 132(3) . . . . ?
C68A C1G C1K C1J -161(3) . . . . ?
C82A C68A C1G Fe4 68(3) . . . . ?
C82A C68A C1G C1H 161(2) . . . . ?
C82A C68A C1G C1K -39(4) . . . . ?
C94A C68A C1G Fe4 -174(2) . . . . ?
C94A C68A C1G C1H -82(3) . . . . ?
C94A C68A C1G C1K 78(3) . . . . ?
C96A C56A C1J Fe4 -161(3) . . . . ?
C96A C56A C1J C1I 80(3) . . . . ?
C96A C56A C1J C1K -74(3) . . . . ?
C13A C68A C1G Fe4 -57(3) . . . . ?
C13A C68A C1G C1H 35(3) . . . . ?
C13A C68A C1G C1K -165(3) . . . . ?
C27A C56A C1J Fe4 -42(4) . . . . ?
C27A C56A C1J C1I -161(3) . . . . ?
C27A C56A C1J C1K 45(3) . . . . ?
C92 C56A C1J Fe4 80(4) . . . . ?
C92 C56A C1J C1I -39(4) . . . . ?
C92 C56A C1J C1K 166(3) . . . . ?
C1G Fe4 C1C C1B -119.7(15) . . . . ?
C1G Fe4 C1C C1D 125.1(16) . . . . ?
C1G C1H C1I Fe4 62.6(13) . . . . ?
C1G C1H C1I P6A -165(2) . . . . ?
C1G C1H C1I C1J 0.6(18) . . . . ?
C1H Fe4 C1C C1B -167.2(15) . . . . ?
C1H Fe4 C1C C1D 77.6(17) . . . . ?
C1H C1G C1K Fe4 -65.3(14) . . . . ?
C1H C1G C1K C1J 2(3) . . . . ?
C1H C1I C1J Fe4 54.2(14) . . . . ?
C1H C1I C1J C56A -156(3) . . . . ?
C1H C1I C1J C1K 0(3) . . . . ?
C1I C1J C1K Fe4 56.1(19) . . . . ?
C1I C1J C1K C1G -1(3) . . . . ?
C1K C1G C1H Fe4 69.1(19) . . . . ?
C1K C1G C1H C1I -1.3(19) . . . . ?
C102 C87A C11A C89A -0.3(9) . . . . ?
C102 C87A C11A C93A 177.8(7) . . . . ?
C102 C87A C11A Fe2A -47.4(6) . . . . ?
C102 C45A Fe2A C87A -35.8(4) . . . . ?
C102 C45A Fe2A C11A -76.0(5) . . . . ?
C102 C45A Fe2A C89A -116.9(6) . . . . ?
C102 C45A Fe2A P14A 18.3(12) . . . . ?
C102 C45A Fe2A P16A -174.5(9) . . . . ?
C102 C45A Fe2A P3A 130.3(7) . . . . ?
C102 C45A Fe2A P17A 75.1(8) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 245 electrons were 
found in a volume of 1505Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
2.5[C6H14] per formula unit 
which account for 250 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.082 0.500 0.500 1353.0 245.3 '5 C6H14'
2 0.073 0.730 0.106 8.2 0.0 ?
3 0.452 0.159 0.812 67.6 0.0 ?
4 0.548 0.841 0.188 67.6 0.0 ?
5 0.448 0.930 0.861 7.3 0.0 ?
6 0.552 0.070 0.139 7.3 0.0 ?
7 0.927 0.270 0.894 8.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 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_mw594
_database_code_depnum_ccdc_archive 'CCDC 2481364'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2025-08-19 deposited with the CCDC.	2026-01-18 downloaded from the CCDC.
;
_audit_creation_date             2024-06-05
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H76 Fe3 P10, 2(Al C36 F46 O3), 1[C6H4F2]'
_chemical_formula_sum            'C126 H80 Al2 F94 Fe3 O6 P10'
_chemical_formula_weight         4007.11
_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'
F F 0.0727 0.0534 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   17.94321(10)
_cell_length_b                   41.3799(3)
_cell_length_c                   20.19446(12)
_cell_angle_alpha                90
_cell_angle_beta                 95.4565(5)
_cell_angle_gamma                90
_cell_volume                     14926.22(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    82822
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      73.0160
_cell_measurement_theta_min      2.4360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.018
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.59a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             7936
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 16 10 0.0386
-1 -16 -10 0.0622
1 -5 13 0.0534
-2 18 9 0.0712
2 -18 -10 0.0493
-10 -9 -5 0.2307
0 -8 13 0.0696
0 8 -12 0.0494
12 -3 -1 0.1410

_exptl_crystal_size_max          0.459
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.098
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            160191
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.275
_diffrn_reflns_theta_min         2.444
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     26.00  56.00   0.50    0.56    --   62.96   0.00 150.00   60
  2  ω     66.00 100.00   0.50    0.56    --   62.96   0.00 150.00   68
  3  ω     57.00 121.00   0.50    0.56    --   75.50  15.00  30.00  128
  4  ω     42.00 113.00   0.50    0.56    --   75.50   0.00 -60.00  142
  5  ω     32.00 107.00   0.50    0.56    --   62.96  15.00-150.00  150
  6  ω     46.00  77.00   0.50    0.56    --   75.50 -95.00 -90.00   62
  7  ω     54.00  79.00   0.50    0.56    --   72.32-161.00-171.00   50
  8  ω     57.00  82.00   0.50    0.56    --   75.50-161.00-171.00   50
  9  ω     45.00 108.00   0.50    0.56    --   62.96-161.00-171.00  126
 10  ω     32.00  95.00   0.50    0.56    --   72.32-118.00 -19.00  126
 11  ω     42.00  67.00   0.50    0.56    --   75.50-118.00 -19.00   50
 12  ω     28.00  70.00   0.50    0.56    --   62.96 -95.00 -90.00   84
 13  ω     39.00  80.00   0.50    0.56    --   72.32 -95.00  60.00   82
 14  ω     28.00  64.00   0.50    0.56    --   62.96 -95.00-150.00   72
 15  ω     71.00  96.00   0.50    0.56    --   72.32 161.00-141.00   50
 16  ω     59.00  84.00   0.50    0.56    --   75.50 161.00-141.00   50
 17  ω   -109.00 -68.00   0.50    0.56    --  -64.14 161.00-141.00   82
 18  ω   -103.00 -78.00   0.50    0.56    --  -72.72 161.00-141.00   50
 19  ω   -122.00 -93.00   0.50    0.56    --  -76.83 161.00-141.00   58
 20  ω   -103.00 -37.00   0.50    0.56    --  -76.83 125.00 -30.00  132
 21  ω    -72.00 -36.00   0.50    0.56    --  -76.83 125.00   0.00   72
 22  ω   -103.00 -77.00   0.50    0.56    --  -76.83 125.00   0.00   52
 23  ω   -103.00 -35.00   0.50    0.56    --  -76.83 125.00  30.00  136
 24  ω    -55.00 -30.00   0.50    0.56    --  -64.14 118.00  66.00   50
 25  ω    -92.00 -67.00   0.50    0.56    --  -76.83 118.00  66.00   50
 26  ω    -91.00 -63.00   0.50    0.56    --  -72.72 118.00  66.00   56
 27  ω   -108.00 -33.00   0.50    0.56    --  -64.14 -15.00 -60.00  150
 28  ω    -85.00 -49.00   0.50    0.56    --  -72.72-161.00-171.00   72
 29  ω    -98.00 -51.00   0.50    0.56    --  -64.14-161.00-171.00   94
 30  ω    -99.00 -73.00   0.50    0.56    --  -76.83-161.00-171.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_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                26068
_reflns_number_total             29016
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.42.59a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.59a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.59a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2476
_refine_ls_number_reflns         29016
_refine_ls_number_restraints     1323
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.034
_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)+(0.0487P)²+8.3222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0908
_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
 C69-C139 = C69-C71 = C139-C35 = C35-C141 = C141-C71
 1.42 with sigma of 0.02
 C143-C9 = C143-C147 = C9-C145 = C145-C73 = C73-C147
 1.42 with sigma of 0.02
 C133-C65 = C33-C65 = C67-C65
 1.53 with sigma of 0.02
 C131-C17 = C135-C131 = C137-C131
 1.53 with sigma of 0.02
 C61-C127 = C129-C61 = C2-C61
 1.53 with sigma of 0.02
 C31-C125 = C31-C123 = C31-C63
 1.53 with sigma of 0.02
 C69-C35 = C69-C141 = C139-C141 = C35-C71
 2.29 with sigma of 0.04
 C71-C33
 2.55 with sigma of 0.04
 C67-C71
 2.55 with sigma of 0.04
 C143-C145 = C143-C73 = C9-C73 = C145-C147
 2.29 with sigma of 0.04
 C133-C33
 2.55 with sigma of 0.04
 C33-C67
 2.55 with sigma of 0.04
 C67-C133
 2.55 with sigma of 0.04
 C17-C137
 2.55 with sigma of 0.04
 C137-C135
 2.55 with sigma of 0.04
 C135-C17
 2.55 with sigma of 0.04
 C127-C129
 2.55 with sigma of 0.04
 C129-C2
 2.55 with sigma of 0.04
 C2-C127
 2.55 with sigma of 0.04
 C63-C123
 2.55 with sigma of 0.04
 C123-C125
 2.55 with sigma of 0.04
 C125-C63
 2.55 with sigma of 0.04
 C129-C145
 2.55 with sigma of 0.04
 C127-C145
 2.55 with sigma of 0.04
 C133-C71
 2.55 with sigma of 0.04
 C63-C143
 2.55 with sigma of 0.04
 C143-C123
 2.55 with sigma of 0.04
 P11-P5 \\sim P6-P1 \\sim P3-P5 \\sim P10-P1 \\sim P7-P3 \\sim P14-P10 \\sim
P7-P13 \\sim P14-P12 \\sim P13-
 P11 \\sim P12-P6
 with sigma of 0.02
 P2-P15 \\sim P8-P4 \\sim P17-P15 \\sim P16-P4 \\sim P17-P19 \\sim P16-P20
\\sim P9-P19 \\sim P18-P20 ~
 P18-P8 \\sim P9-P2
 with sigma of 0.02
 C139-C35 \\sim C69-C139 \\sim C35-C141 \\sim C69-C71 \\sim C141-C71
 with sigma of 0.02
 C35-C71 \\sim C139-C141 \\sim C69-C141 \\sim C69-C35 \\sim C139-C71
 with sigma of 0.04
 P1-C16 \\sim P5-C139
 with sigma of 0.02
 C131-C35 \\sim C82-C28
 with sigma of 0.02
 C71-C65 \\sim C8-C26
 with sigma of 0.02
 C9-C145 \\sim C143-C9 \\sim C145-C73 \\sim C143-C147 \\sim C73-C147
 with sigma of 0.02
 C145-C147 \\sim C9-C73 \\sim C143-C73 \\sim C143-C145 \\sim C9-C147
 with sigma of 0.04
 P15-C73 \\sim P4-C18
 with sigma of 0.02
 C61-C145 \\sim C10-C52
 with sigma of 0.02
 C31-C143 \\sim C118-C32
 with sigma of 0.02
3. Restrained planarity
 C69, C139, C35, C141, C71
 with sigma of 0.1
 C143, C9, C145, C73, C147
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Fe3 \\sim P1 \\sim P6 \\sim P10 \\sim P12 \\sim P14 \\sim C128 \\sim P5 \\sim
P11 \\sim P3 \\sim P13 \\sim P7 \\sim C15: within 2.4A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2.4A
P4 \\sim P8 \\sim P16 \\sim P18 \\sim P20 \\sim C75 \\sim P15 \\sim P2 \\sim
P17 \\sim P9 \\sim P19 \\sim C121 \\sim Fe2: within 2.4A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2.4A
C69 \\sim C139 \\sim C35 \\sim C141 \\sim C71: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C143 \\sim C9 \\sim C145 \\sim C73 \\sim C147: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C4 \\sim C10 \\sim C14 \\sim C18 \\sim C32 \\sim C52 \\sim C108 \\sim C118
\\sim C5 \\sim C21 \\sim C43 \\sim C11 \\sim C49 \\sim C61 \\sim C123 \\sim C31
\\sim C125 \\sim C63 \\sim C127 \\sim C2 \\sim C129 \\sim C143 \\sim C9 \\sim
C145 \\sim C73 \\sim C147: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
C8 \\sim C12 \\sim C16 \\sim C26 \\sim C28 \\sim C56 \\sim C82 \\sim C102 \\sim
C134 \\sim C39 \\sim C101 \\sim C13 \\sim C53 \\sim C65 \\sim C131 \\sim C33
\\sim C133 \\sim C67 \\sim C135 \\sim C17 \\sim C137 \\sim C69 \\sim C139 \\sim
C35 \\sim C141 \\sim C71: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 1.7A
Uanis(C127) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C129) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(C135) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C67) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C123) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 C69, C139, C35, C141, C71
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C143, C9, C145, C73, C147
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(P5)=Sof(P11)=Sof(P3)=Sof(P13)=Sof(P7)=Sof(C15)=Sof(H15A)=Sof(H15B)=
 Sof(H15C)=Sof(P15)=Sof(P2)=Sof(P17)=Sof(P9)=Sof(P19)=Sof(C121)=Sof(H12D)=
 Sof(H12E)=Sof(H12F)=Sof(C61)=Sof(C123)=Sof(H12G)=Sof(H12H)=Sof(H12I)=Sof(C31)=
 Sof(C125)=Sof(H12J)=Sof(H12K)=Sof(H12L)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=
 Sof(C127)=Sof(H12M)=Sof(H12N)=Sof(H12O)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=
 Sof(C129)=Sof(H12P)=Sof(H12Q)=Sof(H12R)=Sof(C65)=Sof(C131)=Sof(C33)=Sof(H33C)=
 Sof(H33B)=Sof(H33A)=Sof(C133)=Sof(H13G)=Sof(H13H)=Sof(H13I)=Sof(C67)=Sof(H67A)=
 Sof(H67B)=Sof(H67C)=Sof(C135)=Sof(H13J)=Sof(H13K)=Sof(H13L)=Sof(C17)=Sof(H17A)=
 Sof(H17B)=Sof(H17C)=Sof(C137)=Sof(H13M)=Sof(H13N)=Sof(H13O)=Sof(C69)=Sof(H69)=
 Sof(C139)=Sof(C35)=Sof(C141)=Sof(H141)=Sof(C71)=Sof(C143)=Sof(C9)=Sof(H9)=
 Sof(C145)=Sof(C73)=Sof(C147)=Sof(H147)=1-FVAR(1)
 Sof(P1)=Sof(P4)=Sof(P6)=Sof(P8)=Sof(P10)=Sof(P12)=Sof(P14)=Sof(P16)=Sof(P18)=
 Sof(P20)=Sof(C4)=Sof(H4)=Sof(C8)=Sof(C10)=Sof(C12)=Sof(H12)=Sof(C14)=Sof(H14)=
 Sof(C16)=Sof(C18)=Sof(C26)=Sof(C28)=Sof(C32)=Sof(C52)=Sof(C56)=Sof(H56)=
 Sof(C82)=Sof(C102)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C108)=Sof(H10D)=Sof(H10E)=
 Sof(H10F)=Sof(C118)=Sof(C128)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C134)=
 Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=Sof(C39)=
 Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C21)=
 Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C11)=
 Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C101)=
 Sof(H10G)=Sof(H10H)=Sof(H10I)=Sof(C13)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C53)=
 Sof(H53A)=Sof(H53B)=Sof(H53C)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C12(H12), C14(H14), C56(H56), C69(H69), C141(H141), C9(H9), C147(H147)
7.b Idealised Me refined with riding coordinates:
 C63(H63A,H63B,H63C), C129(H12P,H12Q,H12R), C33(H33C,H33B,H33A)
7.c Idealised Me refined as rotating group:
 C102(H10A,H10B,H10C), C108(H10D,H10E,H10F), C128(H12A,H12B,H12C), C134(H13A,
 H13B,H13C), C140(H14A,H14B,H14C), C148(H14D,H14E,H14F), C75(H75A,H75B,H75C),
 C39(H39A,H39B,H39C), C5(H5A,H5B,H5C), C21(H21A,H21B,H21C), C43(H43A,H43B,H43C),
  C87(H87A,H87B,H87C), C11(H11A,H11B,H11C), C45(H45A,H45B,H45C), C23(H23A,H23B,
 H23C), C49(H49A,H49B,H49C), C101(H10G,H10H,H10I), C51(H51A,H51B,H51C),
 C13(H13D,H13E,H13F), C53(H53A,H53B,H53C), C107(H10J,H10K,H10L), C55(H55A,H55B,
 H55C), C113(H11D,H11E,H11F), C29(H29A,H29B,H29C), C15(H15A,H15B,H15C),
 C121(H12D,H12E,H12F), C123(H12G,H12H,H12I), C125(H12J,H12K,H12L), C127(H12M,
 H12N,H12O), C2(H2A,H2B,H2C), C133(H13G,H13H,H13I), C67(H67A,H67B,H67C),
 C135(H13J,H13K,H13L), C17(H17A,H17B,H17C), C137(H13M,H13N,H13O)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.32452(2) 0.26930(2) 0.04270(2) 0.01720(6) Uani 1 1 d . . . . .
Fe3 Fe 0.33608(2) 0.42381(2) 0.08430(2) 0.02247(7) Uani 1 1 d . U . . .
Fe2 Fe 0.32365(2) 0.11351(2) 0.00272(2) 0.02760(7) Uani 1 1 d . U . . .
P1 P 0.28764(3) 0.35314(2) 0.05441(3) 0.02074(10) Uani 0.9495(7) 1 d D U P A 1
P4 P 0.29335(3) 0.18493(2) 0.03100(2) 0.02105(11) Uani 0.9495(7) 1 d D U P A 1
P6 P 0.38060(3) 0.38099(2) 0.02325(3) 0.02505(11) Uani 0.9495(7) 1 d D U P A 1
P8 P 0.22977(9) 0.15030(10) -0.03223(8) 0.0290(3) Uani 0.9495(7) 1 d D U P A 1
P10 P 0.24913(6) 0.38836(5) 0.12351(5) 0.0284(2) Uani 0.9495(7) 1 d D U P A 1
Al1 Al 0.19113(3) 0.63278(2) -0.02291(3) 0.01932(11) Uani 1 1 d . . . . .
P12 P 0.43880(5) 0.39087(2) 0.11851(4) 0.02897(16) Uani 0.9495(7) 1 d D U P A 1
Al2 Al 0.67101(3) 0.61382(2) 0.41967(3) 0.02108(11) Uani 1 1 d . . . . .
P14 P 0.35189(5) 0.39506(4) 0.18460(6) 0.0314(2) Uani 0.9495(7) 1 d D U P A 1
P16 P 0.39341(3) 0.15606(2) 0.05445(3) 0.03022(13) Uani 0.9495(7) 1 d D U P A 1
P18 P 0.31026(5) 0.14013(3) -0.10094(5) 0.03600(19) Uani 0.9495(7) 1 d D U P A
1
P20 P 0.41758(3) 0.14302(2) -0.04356(4) 0.03747(15) Uani 0.9495(7) 1 d D U P A
1
F1 F 0.18936(6) 0.63742(3) -0.10532(5) 0.0259(2) Uani 1 1 d . . . . .
F4 F 0.49756(6) 0.71484(3) 0.42145(6) 0.0287(2) Uani 1 1 d . . . . .
F6 F 0.24972(6) 0.55621(3) -0.00462(6) 0.0277(2) Uani 1 1 d . . . . .
F8 F 0.42049(6) 0.66100(3) 0.42031(5) 0.0275(2) Uani 1 1 d . . . . .
F10 F 0.70086(6) 0.61552(3) 0.50070(5) 0.0268(2) Uani 1 1 d . . . . .
F12 F 0.61570(6) 0.71421(3) 0.40609(6) 0.0283(2) Uani 1 1 d . . . . .
F14 F 0.16646(6) 0.57095(3) -0.11485(6) 0.0311(3) Uani 1 1 d . . . . .
F16 F 0.51699(7) 0.62570(3) 0.29645(6) 0.0302(3) Uani 1 1 d . . . . .
F18 F 0.59205(6) 0.68898(3) 0.28761(5) 0.0282(2) Uani 1 1 d . . . . .
F20 F 0.69810(6) 0.68316(3) 0.48899(6) 0.0289(2) Uani 1 1 d . . . . .
F22 F 0.48229(6) 0.61532(3) 0.42471(6) 0.0275(2) Uani 1 1 d . . . . .
F24 F 0.46266(7) 0.67467(3) 0.22560(6) 0.0338(3) Uani 1 1 d . . . . .
F26 F 0.40145(6) 0.69296(3) 0.30543(6) 0.0324(3) Uani 1 1 d . . . . .
F28 F 0.09822(7) 0.53617(3) -0.03630(6) 0.0329(3) Uani 1 1 d . . . . .
F30 F 0.25752(7) 0.58824(3) 0.11633(6) 0.0319(3) Uani 1 1 d . . . . .
F32 F 0.06568(6) 0.67905(3) -0.09337(6) 0.0320(3) Uani 1 1 d . . . . .
F34 F 0.43340(6) 0.64012(3) 0.00882(6) 0.0324(3) Uani 1 1 d . . . . .
F36 F 0.37804(7) 0.63665(3) 0.12420(6) 0.0350(3) Uani 1 1 d . . . . .
F38 F 0.30901(6) 0.69294(3) 0.02664(6) 0.0324(3) Uani 1 1 d . . . . .
F40 F 0.51784(7) 0.72966(3) 0.29960(6) 0.0303(3) Uani 1 1 d . . . . .
F42 F 0.08751(7) 0.61836(3) 0.11286(6) 0.0349(3) Uani 1 1 d . . . . .
F44 F 0.36795(6) 0.54383(3) 0.01444(6) 0.0321(3) Uani 1 1 d . . . . .
F46 F 0.34190(7) 0.65863(3) -0.08384(6) 0.0320(3) Uani 1 1 d . . . . .
F48 F -0.01992(6) 0.54536(3) -0.03024(7) 0.0351(3) Uani 1 1 d . . . . .
F50 F 0.00773(7) 0.64261(3) -0.00085(6) 0.0325(3) Uani 1 1 d . . . . .
F52 F 0.04641(6) 0.71368(3) 0.00536(6) 0.0338(3) Uani 1 1 d . . . . .
F54 F 0.13396(7) 0.55075(3) 0.08883(6) 0.0352(3) Uani 1 1 d . . . . .
F56 F 0.46573(6) 0.58953(3) 0.01054(7) 0.0330(3) Uani 1 1 d . . . . .
F58 F 0.39889(7) 0.63009(3) 0.30992(6) 0.0335(3) Uani 1 1 d . . . . .
F60 F 0.74359(7) 0.68151(3) 0.35474(6) 0.0350(3) Uani 1 1 d . . . . .
F62 F 0.45627(7) 0.64637(3) 0.53501(6) 0.0357(3) Uani 1 1 d . . . . .
F64 F 0.33300(7) 0.54388(3) -0.10567(7) 0.0398(3) Uani 1 1 d . . . . .
F66 F 0.63335(8) 0.56521(3) 0.27712(6) 0.0383(3) Uani 1 1 d . . . . .
F68 F 0.12560(7) 0.75248(3) 0.02973(7) 0.0365(3) Uani 1 1 d . . . . .
F70 F -0.06858(6) 0.60158(3) 0.00106(7) 0.0357(3) Uani 1 1 d . . . . .
F72 F 0.83167(7) 0.58521(3) 0.47466(6) 0.0349(3) Uani 1 1 d . . . . .
F74 F 0.24325(8) 0.66818(3) 0.13268(6) 0.0386(3) Uani 1 1 d . . . . .
F76 F 0.74129(7) 0.54259(3) 0.37284(6) 0.0366(3) Uani 1 1 d . . . . .
F78 F 0.48444(7) 0.56211(3) 0.32734(7) 0.0403(3) Uani 1 1 d . . . . .
F80 F 0.29789(7) 0.53897(3) 0.12048(7) 0.0386(3) Uani 1 1 d . . . . .
F82 F 0.57364(7) 0.58193(3) 0.52869(6) 0.0394(3) Uani 1 1 d . . . . .
F84 F 0.08089(7) 0.68416(3) 0.11945(6) 0.0376(3) Uani 1 1 d . . . . .
O1 O 0.12959(7) 0.60197(3) -0.00475(6) 0.0224(3) Uani 1 1 d . . . . .
F86 F -0.05575(7) 0.56127(3) 0.10420(7) 0.0411(3) Uani 1 1 d . . . . .
F88 F 0.48902(7) 0.61522(3) 0.12846(7) 0.0411(3) Uani 1 1 d . . . . .
F90 F 0.03988(8) 0.51756(3) 0.07789(7) 0.0413(3) Uani 1 1 d . . . . .
F92 F 0.73783(7) 0.68465(3) 0.61661(6) 0.0392(3) Uani 1 1 d . . . . .
F23 F 0.49912(7) 0.54443(3) 0.45215(7) 0.0407(3) Uani 1 1 d . . . . .
F47 F 0.04266(8) 0.56774(3) 0.17455(7) 0.0438(3) Uani 1 1 d . . . . .
F3 F 0.06017(7) 0.73519(3) 0.13350(7) 0.0416(3) Uani 1 1 d . . . . .
F49 F 0.26868(7) 0.74114(3) 0.05082(7) 0.0385(3) Uani 1 1 d . . . . .
F25 F 0.67812(8) 0.49751(3) 0.37589(7) 0.0420(3) Uani 1 1 d . . . . .
F51 F 0.55153(8) 0.49882(3) 0.43102(7) 0.0448(3) Uani 1 1 d . . . . .
O4 O 0.28153(7) 0.62185(3) 0.00913(6) 0.0215(3) Uani 1 1 d . . . . .
O6 O 0.61277(7) 0.64660(3) 0.39795(6) 0.0217(3) Uani 1 1 d . . . . .
O3 O 0.16544(7) 0.66876(3) 0.01351(6) 0.0214(3) Uani 1 1 d . . . . .
O2 O 0.61987(8) 0.57824(3) 0.40433(6) 0.0248(3) Uani 1 1 d . . . . .
F13 F 0.43877(7) 0.55678(3) 0.13096(7) 0.0437(3) Uani 1 1 d . . . . .
F53 F 0.88707(8) 0.58419(3) 0.36575(7) 0.0435(3) Uani 1 1 d . . . . .
F27 F 0.68955(8) 0.63896(4) 0.25689(6) 0.0451(3) Uani 1 1 d . . . . .
F55 F -0.03206(8) 0.62328(3) 0.11871(7) 0.0439(3) Uani 1 1 d . . . . .
F7 F 0.19954(8) 0.74851(3) 0.16312(7) 0.0468(3) Uani 1 1 d . . . . .
F57 F 0.15664(8) 0.57733(4) -0.24350(7) 0.0493(4) Uani 1 1 d . . . . .
F29 F 0.67839(9) 0.51812(4) 0.25579(7) 0.0495(4) Uani 1 1 d . . . . .
F59 F 0.31389(8) 0.70979(4) 0.15711(7) 0.0485(4) Uani 1 1 d . . . . .
F15 F 0.37896(8) 0.58515(4) 0.19939(7) 0.0474(3) Uani 1 1 d . . . . .
F61 F 0.55926(9) 0.48774(3) 0.28989(8) 0.0505(4) Uani 1 1 d . . . . .
F31 F 0.17737(9) 0.70418(4) 0.21486(7) 0.0510(4) Uani 1 1 d . . . . .
F63 F 0.44481(8) 0.51304(3) 0.33883(8) 0.0489(4) Uani 1 1 d . . . . .
F2 F 0.64014(8) 0.66768(4) 0.70615(6) 0.0478(4) Uani 1 1 d . . . . .
F65 F 0.29119(8) 0.74052(3) -0.06569(8) 0.0465(3) Uani 1 1 d . . . . .
F33 F -0.07410(7) 0.61876(4) -0.11326(7) 0.0485(4) Uani 1 1 d . . . . .
F67 F 0.49923(8) 0.64896(4) 0.66123(6) 0.0494(4) Uani 1 1 d . . . . .
F17 F 0.85239(8) 0.68046(4) 0.31395(8) 0.0527(4) Uani 1 1 d . . . . .
F69 F 0.78739(9) 0.57996(4) 0.26269(7) 0.0514(4) Uani 1 1 d . . . . .
O5 O 0.74767(8) 0.61476(3) 0.37272(7) 0.0273(3) Uani 1 1 d . . . . .
F35 F 0.34526(9) 0.66344(4) -0.21233(7) 0.0533(4) Uani 1 1 d . . . . .
F71 F 0.52369(9) 0.52866(4) 0.22738(7) 0.0528(4) Uani 1 1 d . . . . .
F9 F 0.87494(9) 0.59600(4) 0.59957(7) 0.0502(4) Uani 1 1 d . . . . .
F73 F 0.74546(9) 0.68089(4) 0.22017(8) 0.0596(5) Uani 1 1 d . . . . .
F37 F 0.87084(9) 0.69683(4) 0.42897(9) 0.0581(4) Uani 1 1 d . . . . .
F75 F 0.75637(9) 0.50378(4) 0.47908(8) 0.0545(4) Uani 1 1 d . . . . .
F19 F 0.28527(8) 0.74656(4) -0.19489(8) 0.0590(4) Uani 1 1 d . . . . .
F77 F 0.33346(10) 0.55065(4) -0.23403(8) 0.0599(4) Uani 1 1 d . . . . .
F39 F 0.93389(8) 0.62890(4) 0.33200(9) 0.0573(4) Uani 1 1 d . . . . .
F79 F 0.06429(8) 0.68531(5) -0.22182(7) 0.0579(4) Uani 1 1 d . . . . .
F5 F 0.03190(9) 0.60220(5) -0.31161(7) 0.0641(5) Uani 1 1 d . . . . .
F81 F 0.17577(9) 0.71738(5) -0.27631(8) 0.0686(5) Uani 1 1 d . . . . .
F41 F 0.91583(10) 0.65678(5) 0.64297(9) 0.0670(5) Uani 1 1 d . . . . .
F83 F 0.89816(10) 0.58989(4) 0.23247(8) 0.0675(5) Uani 1 1 d . . . . .
F21 F -0.08356(9) 0.62204(5) -0.24212(9) 0.0685(5) Uani 1 1 d . . . . .
F85 F 0.34202(11) 0.60987(5) -0.29071(7) 0.0656(5) Uani 1 1 d . . . . .
F43 F 0.63225(11) 0.58249(6) 0.65173(8) 0.0777(6) Uani 1 1 d . . . . .
F87 F 0.91366(11) 0.70574(4) 0.55447(10) 0.0736(5) Uani 1 1 d . . . . .
F11 F 0.86466(12) 0.64876(5) 0.19958(10) 0.0837(7) Uani 1 1 d . . . . .
F89 F 0.76914(13) 0.61920(5) 0.16401(8) 0.0836(7) Uani 1 1 d . . . . .
F45 F 0.80803(11) 0.50365(5) 0.60297(10) 0.0802(6) Uani 1 1 d . . . . .
F91 F 0.75228(12) 0.54450(7) 0.69218(8) 0.0941(7) Uani 1 1 d . . . . .
C1 C 0.55131(10) 0.69769(5) 0.39407(9) 0.0226(4) Uani 1 1 d . . . . .
C4 C 0.30131(11) 0.27178(5) -0.06067(11) 0.0204(4) Uani 0.9495(7) 1 d . U P A 1
H4 H 0.282612 0.290542 -0.083733 0.024 Uiso 0.9495(7) 1 calc R U P A 1
C6 C 0.48212(11) 0.64569(5) 0.40096(9) 0.0231(4) Uani 1 1 d . . . . .
C8 C 0.26780(12) 0.28998(5) 0.12076(11) 0.0199(4) Uani 0.9495(7) 1 d D U P A 1
C10 C 0.37847(11) 0.26483(5) -0.04625(9) 0.0202(4) Uani 0.9495(7) 1 d D U P A 1
C12 C 0.32111(12) 0.26655(5) 0.14599(12) 0.0202(5) Uani 0.9495(7) 1 d . U P A 1
H12 H 0.308876 0.247574 0.169123 0.024 Uiso 0.9495(7) 1 calc R U P A 1
C14 C 0.38226(11) 0.23585(5) -0.00833(10) 0.0200(4) Uani 0.9495(7) 1 d . U P A
1
H14 H 0.426881 0.225444 0.009613 0.024 Uiso 0.9495(7) 1 calc R U P A 1
C16 C 0.31046(14) 0.31350(5) 0.08600(9) 0.0187(4) Uani 0.9495(7) 1 d D U P A 1
C18 C 0.30687(12) 0.22484(5) -0.00162(10) 0.0194(4) Uani 0.9495(7) 1 d D U P A
1
C20 C 0.04629(11) 0.59413(5) -0.10449(11) 0.0271(4) Uani 1 1 d . . . . .
C22 C 0.55665(10) 0.66307(4) 0.42544(9) 0.0209(4) Uani 1 1 d . . . . .
C24 C 0.33474(10) 0.60049(4) -0.00859(10) 0.0230(4) Uani 1 1 d . . . . .
C26 C 0.19073(11) 0.29278(5) 0.14683(10) 0.0234(4) Uani 0.9495(7) 1 d D U P A 1
C28 C 0.39507(11) 0.27498(5) 0.13236(9) 0.0204(4) Uani 0.9495(7) 1 d D U P A 1
C30 C 0.05933(10) 0.59160(5) -0.02788(10) 0.0241(4) Uani 1 1 d . . . . .
C32 C 0.25519(11) 0.24734(5) -0.03654(10) 0.0204(4) Uani 0.9495(7) 1 d D U P A
1
C34 C 0.31582(10) 0.56723(5) 0.02263(11) 0.0254(4) Uani 1 1 d . . . . .
C36 C 0.17783(11) 0.70987(5) -0.06974(10) 0.0266(4) Uani 1 1 d . . . . .
C38 C 0.57323(11) 0.66592(5) 0.50225(9) 0.0234(4) Uani 1 1 d . . . . .
C40 C 0.64508(11) 0.67533(5) 0.52848(10) 0.0258(4) Uani 1 1 d . . . . .
C42 C 0.53227(11) 0.69866(5) 0.31758(10) 0.0244(4) Uani 1 1 d . . . . .
C44 C 0.10348(11) 0.58410(5) -0.14259(10) 0.0286(4) Uani 1 1 d . . . . .
C46 C 0.17802(10) 0.70117(5) 0.00524(10) 0.0234(4) Uani 1 1 d . . . . .
C48 C 0.35131(11) 0.46162(5) 0.01580(11) 0.0275(4) Uani 1 1 d . . . . .
C50 C 0.46482(11) 0.67773(5) 0.29193(9) 0.0261(4) Uani 1 1 d . . . . .
C52 C 0.44134(13) 0.28117(5) -0.07962(10) 0.0240(4) Uani 0.9495(7) 1 d D U P A
1
C54 C 0.27500(11) 0.46080(5) 0.03083(10) 0.0273(4) Uani 1 1 d . . . . .
C56 C 0.38802(11) 0.30378(5) 0.09447(10) 0.0199(4) Uani 0.9495(7) 1 d . U P A 1
H56 H 0.428166 0.314993 0.077269 0.024 Uiso 0.9495(7) 1 calc R U P A 1
C58 C 0.39675(11) 0.46769(4) 0.07637(11) 0.0277(4) Uani 1 1 d . . . . .
C60 C 0.04986(11) 0.55540(5) -0.00767(11) 0.0282(4) Uani 1 1 d . . . . .
C62 C 0.34877(11) 0.47042(5) 0.12884(11) 0.0279(4) Uani 1 1 d . . . . .
C64 C 0.38048(13) 0.06847(5) 0.01083(12) 0.0338(5) Uani 1 1 d . . . . .
C66 C 0.12114(11) 0.69690(5) -0.11445(11) 0.0301(4) Uani 1 1 d . . . . .
C68 C 0.09906(12) 0.58712(6) -0.21068(11) 0.0367(5) Uani 1 1 d . . . . .
C70 C 0.46655(11) 0.64399(5) 0.32408(10) 0.0254(4) Uani 1 1 d . . . . .
C72 C 0.27341(11) 0.46627(5) 0.10041(11) 0.0276(4) Uani 1 1 d . . . . .
C74 C 0.52578(11) 0.65713(5) 0.55070(10) 0.0275(4) Uani 1 1 d . . . . .
C76 C 0.62608(12) 0.54628(5) 0.42175(10) 0.0282(4) Uani 1 1 d . . . . .
C78 C 0.31246(12) 0.56906(5) 0.09882(11) 0.0296(4) Uani 1 1 d . . . . .
C80 C 0.10883(12) 0.71372(5) 0.11098(11) 0.0316(5) Uani 1 1 d . . . . .
C82 C 0.46590(14) 0.26016(6) 0.16696(12) 0.0256(5) Uani 0.9495(7) 1 d D U P A 1
C84 C 0.41228(11) 0.61068(5) 0.02772(11) 0.0277(4) Uani 1 1 d . . . . .
C86 C 0.34057(10) 0.60074(5) -0.08476(10) 0.0262(4) Uani 1 1 d . . . . .
C88 C 0.34292(11) 0.63082(5) -0.11715(11) 0.0287(4) Uani 1 1 d . . . . .
C90 C 0.65967(13) 0.54222(5) 0.49523(11) 0.0324(5) Uani 1 1 d . . . . .
C92 C 0.00409(11) 0.61106(5) 0.01335(11) 0.0281(4) Uani 1 1 d . . . . .
C94 C 0.11436(11) 0.72027(5) 0.03640(11) 0.0274(4) Uani 1 1 d . . . . .
C96 C 0.27471(13) 0.07927(5) 0.06319(12) 0.0355(5) Uani 1 1 d . . . . .
C98 C 0.23273(12) 0.72681(5) -0.10011(12) 0.0340(5) Uani 1 1 d . . . . .
C100 C 0.31701(13) 0.06571(5) -0.03733(11) 0.0320(5) Uani 1 1 d . . . . .
C102 C 0.13210(12) 0.30938(5) 0.09897(12) 0.0312(5) Uani 0.9495(7) 1 d . U P A
1
H10A H 0.125930 0.297331 0.057035 0.047 Uiso 0.9495(7) 1 calc R U P A 1
H10B H 0.148367 0.331475 0.090411 0.047 Uiso 0.9495(7) 1 calc R U P A 1
H10C H 0.084275 0.310025 0.118676 0.047 Uiso 0.9495(7) 1 calc R U P A 1
C104 C 0.54637(13) 0.53048(5) 0.41288(11) 0.0337(5) Uani 1 1 d . . . . .
C106 C 0.41679(11) 0.61126(5) 0.10433(11) 0.0317(5) Uani 1 1 d . . . . .
C108 C 0.12425(12) 0.22696(5) -0.01700(11) 0.0279(5) Uani 0.9495(7) 1 d . U P A
1
H10D H 0.144180 0.205394 -0.005734 0.042 Uiso 0.9495(7) 1 calc R U P A 1
H10E H 0.073092 0.225008 -0.038409 0.042 Uiso 0.9495(7) 1 calc R U P A 1
H10F H 0.123854 0.239867 0.023647 0.042 Uiso 0.9495(7) 1 calc R U P A 1
C110 C 0.25165(13) 0.07252(5) -0.00492(12) 0.0340(5) Uani 1 1 d . . . . .
C112 C 0.84797(11) 0.64035(6) 0.44271(11) 0.0330(5) Uani 1 1 d . . . . .
C114 C 0.85198(11) 0.61559(5) 0.49045(12) 0.0317(5) Uani 1 1 d . . . . .
C116 C 0.06119(12) 0.54837(5) 0.06779(11) 0.0316(5) Uani 1 1 d . . . . .
C118 C 0.17341(11) 0.24345(5) -0.06446(10) 0.0233(4) Uani 0.9495(7) 1 d D U P A
1
C120 C 0.24914(12) 0.70007(5) 0.12365(11) 0.0347(5) Uani 1 1 d . . . . .
C122 C 0.33791(12) 0.57418(5) -0.12765(11) 0.0320(5) Uani 1 1 d . . . . .
C124 C 0.35438(13) 0.07670(5) 0.07304(12) 0.0344(5) Uani 1 1 d . . . . .
C126 C 0.66766(12) 0.67610(5) 0.59568(10) 0.0307(4) Uani 1 1 d . . . . .
C128 C 0.22091(12) 0.35352(5) -0.01883(11) 0.0297(5) Uani 0.9495(7) 1 d . U P A
1
H12A H 0.210473 0.375901 -0.032607 0.045 Uiso 0.9495(7) 1 calc R U P A 1
H12B H 0.174364 0.343076 -0.008530 0.045 Uiso 0.9495(7) 1 calc R U P A 1
H12C H 0.241794 0.341780 -0.054945 0.045 Uiso 0.9495(7) 1 calc R U P A 1
C130 C 0.25189(11) 0.70923(5) 0.04944(11) 0.0292(4) Uani 1 1 d . . . . .
C132 C 0.02074(12) 0.60654(5) 0.08942(11) 0.0326(5) Uani 1 1 d . . . . .
C134 C 0.16043(12) 0.25959(5) 0.16492(11) 0.0291(5) Uani 0.9495(7) 1 d . U P A
1
H13A H 0.110847 0.262180 0.180821 0.044 Uiso 0.9495(7) 1 calc R U P A 1
H13B H 0.194564 0.249730 0.199983 0.044 Uiso 0.9495(7) 1 calc R U P A 1
H13C H 0.156513 0.245645 0.125514 0.044 Uiso 0.9495(7) 1 calc R U P A 1
C136 C 0.38736(13) 0.58034(5) 0.13494(11) 0.0343(5) Uani 1 1 d . . . . .
C138 C 0.81252(11) 0.63248(5) 0.37156(11) 0.0310(5) Uani 1 1 d . . . . .
C140 C 0.47948(12) 0.47368(5) 0.08368(13) 0.0371(5) Uani 1 1 d . . . . .
H14A H 0.501175 0.465035 0.126415 0.056 Uiso 1 1 calc R U . . .
H14B H 0.488988 0.496970 0.082008 0.056 Uiso 1 1 calc R U . . .
H14C H 0.502378 0.462942 0.047394 0.056 Uiso 1 1 calc R U . . .
C142 C 0.67211(13) 0.53011(5) 0.36868(11) 0.0325(5) Uani 1 1 d . . . . .
C144 C -0.01534(12) 0.60727(6) -0.14187(12) 0.0357(5) Uani 1 1 d . . . . .
C146 C 0.50699(13) 0.53179(5) 0.34147(12) 0.0366(5) Uani 1 1 d . . . . .
C148 C 0.20453(12) 0.46920(6) 0.13706(12) 0.0354(5) Uani 1 1 d . . . . .
H14D H 0.162533 0.458257 0.111783 0.053 Uiso 1 1 calc R U . . .
H14E H 0.192297 0.492088 0.142250 0.053 Uiso 1 1 calc R U . . .
H14F H 0.213899 0.459170 0.181025 0.053 Uiso 1 1 calc R U . . .
C37 C 0.61837(13) 0.66751(6) 0.64080(10) 0.0345(5) Uani 1 1 d . . . . .
C75 C 0.24975(13) 0.18547(5) 0.10831(11) 0.0293(5) Uani 0.9495(7) 1 d . U P A 1
H75A H 0.204083 0.198573 0.102766 0.044 Uiso 0.9495(7) 1 calc R U P A 1
H75B H 0.284535 0.194778 0.143560 0.044 Uiso 0.9495(7) 1 calc R U P A 1
H75C H 0.237028 0.163347 0.120411 0.044 Uiso 0.9495(7) 1 calc R U P A 1
C19 C 0.01644(13) 0.57076(6) 0.11033(11) 0.0342(5) Uani 1 1 d . . . . .
C77 C 0.79222(12) 0.66240(6) 0.32595(12) 0.0367(5) Uani 1 1 d . . . . .
C39 C 0.20218(14) 0.31237(6) 0.21171(11) 0.0315(5) Uani 0.9495(7) 1 d . U P A 1
H39A H 0.221691 0.333838 0.202283 0.047 Uiso 0.9495(7) 1 calc R U P A 1
H39B H 0.237927 0.301139 0.243459 0.047 Uiso 0.9495(7) 1 calc R U P A 1
H39C H 0.154202 0.314630 0.230749 0.047 Uiso 0.9495(7) 1 calc R U P A 1
C79 C 0.87418(13) 0.62083(6) 0.55708(12) 0.0386(5) Uani 1 1 d . . . . .
C5 C 0.17420(13) 0.22330(6) -0.12850(11) 0.0319(5) Uani 0.9495(7) 1 d . U P A 1
H5A H 0.202860 0.234758 -0.160153 0.048 Uiso 0.9495(7) 1 calc R U P A 1
H5B H 0.122732 0.220043 -0.148275 0.048 Uiso 0.9495(7) 1 calc R U P A 1
H5C H 0.197502 0.202289 -0.117816 0.048 Uiso 0.9495(7) 1 calc R U P A 1
C81 C 0.87030(13) 0.67073(6) 0.46782(14) 0.0421(6) Uani 1 1 d . . . . .
C41 C 0.03654(14) 0.59985(7) -0.24532(12) 0.0434(6) Uani 1 1 d . . . . .
C83 C 0.54775(13) 0.65795(6) 0.61816(10) 0.0347(5) Uani 1 1 d . . . . .
C21 C 0.13819(12) 0.27626(6) -0.08437(12) 0.0302(5) Uani 0.9495(7) 1 d . U P A
1
H21A H 0.140426 0.290412 -0.045322 0.045 Uiso 0.9495(7) 1 calc R U P A 1
H21B H 0.085843 0.273114 -0.101828 0.045 Uiso 0.9495(7) 1 calc R U P A 1
H21C H 0.165810 0.286206 -0.118686 0.045 Uiso 0.9495(7) 1 calc R U P A 1
C85 C 0.18396(14) 0.71696(6) 0.15410(11) 0.0374(5) Uani 1 1 d . . . . .
C43 C 0.51580(12) 0.28201(6) -0.03675(12) 0.0327(5) Uani 0.9495(7) 1 d . U P A
1
H43A H 0.529631 0.260054 -0.022144 0.049 Uiso 0.9495(7) 1 calc R U P A 1
H43B H 0.511183 0.295723 0.002216 0.049 Uiso 0.9495(7) 1 calc R U P A 1
H43C H 0.554554 0.290810 -0.062727 0.049 Uiso 0.9495(7) 1 calc R U P A 1
C87 C 0.20826(13) 0.45685(6) -0.01840(12) 0.0388(5) Uani 1 1 d . . . . .
H87A H 0.221770 0.443712 -0.055833 0.058 Uiso 1 1 calc R U . . .
H87B H 0.190993 0.478133 -0.034678 0.058 Uiso 1 1 calc R U . . .
H87C H 0.168156 0.446101 0.002940 0.058 Uiso 1 1 calc R U . . .
C11 C 0.45111(14) 0.26093(6) -0.14199(11) 0.0355(5) Uani 0.9495(7) 1 d . U P A
1
H11A H 0.493212 0.269422 -0.164230 0.053 Uiso 0.9495(7) 1 calc R U P A 1
H11B H 0.405259 0.262060 -0.172407 0.053 Uiso 0.9495(7) 1 calc R U P A 1
H11C H 0.461105 0.238395 -0.129108 0.053 Uiso 0.9495(7) 1 calc R U P A 1
C89 C 0.55596(15) 0.52026(5) 0.28785(12) 0.0401(5) Uani 1 1 d . . . . .
C45 C 0.37718(13) 0.45934(6) -0.05240(11) 0.0371(5) Uani 1 1 d . . . . .
H45A H 0.428398 0.450873 -0.049240 0.056 Uiso 1 1 calc R U . . .
H45B H 0.376081 0.480850 -0.072783 0.056 Uiso 1 1 calc R U . . .
H45C H 0.343976 0.444805 -0.079818 0.056 Uiso 1 1 calc R U . . .
C91 C 0.63124(13) 0.56161(6) 0.54368(11) 0.0374(5) Uani 1 1 d . . . . .
C23 C 0.37345(14) 0.47894(6) 0.19941(12) 0.0382(5) Uani 1 1 d . . . . .
H23A H 0.336133 0.471334 0.228233 0.057 Uiso 1 1 calc R U . . .
H23B H 0.378676 0.502450 0.203569 0.057 Uiso 1 1 calc R U . . .
H23C H 0.421736 0.468643 0.212736 0.057 Uiso 1 1 calc R U . . .
C93 C 0.33822(14) 0.57725(6) -0.19600(12) 0.0415(6) Uani 1 1 d . . . . .
C47 C 0.72068(14) 0.52321(6) 0.51830(12) 0.0416(6) Uani 1 1 d . . . . .
C95 C 0.23076(13) 0.72981(6) -0.16881(13) 0.0432(6) Uani 1 1 d . . . . .
C3 C 0.63555(14) 0.53429(5) 0.29655(11) 0.0361(5) Uani 1 1 d . . . . .
C97 C 0.34394(13) 0.63395(6) -0.18500(12) 0.0385(5) Uani 1 1 d . . . . .
C49 C 0.41949(13) 0.31567(5) -0.10067(12) 0.0320(5) Uani 0.9495(7) 1 d . U P A
1
H49A H 0.409824 0.328310 -0.061351 0.048 Uiso 0.9495(7) 1 calc R U P A 1
H49B H 0.374237 0.315157 -0.131906 0.048 Uiso 0.9495(7) 1 calc R U P A 1
H49C H 0.460434 0.325641 -0.122238 0.048 Uiso 0.9495(7) 1 calc R U P A 1
C99 C 0.89269(14) 0.67594(6) 0.53389(15) 0.0483(6) Uani 1 1 d . . . . .
C25 C 0.11929(13) 0.69970(7) -0.18245(12) 0.0409(6) Uani 1 1 d . . . . .
C101 C 0.47623(14) 0.27649(6) 0.23560(12) 0.0390(6) Uani 0.9495(7) 1 d . U P A
1
H10G H 0.484472 0.299704 0.229997 0.058 Uiso 0.9495(7) 1 calc R U P A 1
H10H H 0.519565 0.267029 0.261837 0.058 Uiso 0.9495(7) 1 calc R U P A 1
H10I H 0.431236 0.273154 0.258710 0.058 Uiso 0.9495(7) 1 calc R U P A 1
C51 C 0.46020(14) 0.06093(7) -0.00056(14) 0.0475(6) Uani 1 1 d . . . . .
H51A H 0.469116 0.066969 -0.046063 0.071 Uiso 1 1 calc R U . . .
H51B H 0.469372 0.037749 0.005873 0.071 Uiso 1 1 calc R U . . .
H51C H 0.494077 0.073169 0.031087 0.071 Uiso 1 1 calc R U . . .
C103 C 0.17520(14) 0.71598(7) -0.20997(12) 0.0472(7) Uani 1 1 d . . . . .
C13 C 0.45809(13) 0.22374(6) 0.17606(12) 0.0355(5) Uani 0.9495(7) 1 d . U P A 1
H13D H 0.414551 0.219275 0.200450 0.053 Uiso 0.9495(7) 1 calc R U P A 1
H13E H 0.503342 0.215297 0.201185 0.053 Uiso 0.9495(7) 1 calc R U P A 1
H13F H 0.451375 0.213264 0.132375 0.053 Uiso 0.9495(7) 1 calc R U P A 1
C105 C 0.66109(17) 0.56251(8) 0.60866(12) 0.0529(7) Uani 1 1 d . . . . .
C53 C 0.53519(13) 0.26670(7) 0.13111(13) 0.0422(6) Uani 0.9495(7) 1 d . U P A 1
H53A H 0.530670 0.255433 0.088223 0.063 Uiso 0.9495(7) 1 calc R U P A 1
H53B H 0.579680 0.258880 0.158325 0.063 Uiso 0.9495(7) 1 calc R U P A 1
H53C H 0.539872 0.289981 0.123673 0.063 Uiso 0.9495(7) 1 calc R U P A 1
C107 C 0.17223(14) 0.07108(6) -0.03604(15) 0.0462(6) Uani 1 1 d . . . . .
H10J H 0.141830 0.086888 -0.014463 0.069 Uiso 1 1 calc R U . . .
H10K H 0.152073 0.049351 -0.030384 0.069 Uiso 1 1 calc R U . . .
H10L H 0.171001 0.076072 -0.083574 0.069 Uiso 1 1 calc R U . . .
C27 C 0.75604(15) 0.65321(7) 0.25617(12) 0.0462(6) Uani 1 1 d . . . . .
C109 C 0.89407(14) 0.65133(7) 0.57894(14) 0.0470(6) Uani 1 1 d . . . . .
C55 C 0.31885(16) 0.05550(6) -0.10826(12) 0.0451(6) Uani 1 1 d . . . . .
H55A H 0.275905 0.064839 -0.135255 0.068 Uiso 1 1 calc R U . . .
H55B H 0.316509 0.031876 -0.111134 0.068 Uiso 1 1 calc R U . . .
H55C H 0.365352 0.063109 -0.124838 0.068 Uiso 1 1 calc R U . . .
C111 C 0.34167(15) 0.60690(7) -0.22491(12) 0.0451(6) Uani 1 1 d . . . . .
C7 C 0.84028(16) 0.60269(7) 0.26197(13) 0.0505(7) Uani 1 1 d . . . . .
C113 C 0.22275(17) 0.08606(7) 0.11557(15) 0.0529(7) Uani 1 1 d . . . . .
H11D H 0.248989 0.098899 0.151308 0.079 Uiso 1 1 calc R U . . .
H11E H 0.206203 0.065605 0.133779 0.079 Uiso 1 1 calc R U . . .
H11F H 0.179148 0.098099 0.095796 0.079 Uiso 1 1 calc R U . . .
C57 C 0.86866(13) 0.61209(6) 0.33367(12) 0.0406(6) Uani 1 1 d . . . . .
C115 C -0.02102(14) 0.60975(7) -0.21035(13) 0.0447(6) Uani 1 1 d . . . . .
C29 C 0.40089(17) 0.07931(7) 0.13845(13) 0.0498(6) Uani 1 1 d . . . . .
H29A H 0.451138 0.086951 0.131113 0.075 Uiso 1 1 calc R U . . .
H29B H 0.404502 0.058055 0.159924 0.075 Uiso 1 1 calc R U . . .
H29C H 0.377447 0.094632 0.167123 0.075 Uiso 1 1 calc R U . . .
C117 C 0.74987(17) 0.52330(8) 0.58403(14) 0.0556(7) Uani 1 1 d . . . . .
C59 C 0.80815(18) 0.63107(8) 0.21926(13) 0.0608(9) Uani 1 1 d . . . . .
C119 C 0.72114(18) 0.54333(9) 0.62907(13) 0.0617(8) Uani 1 1 d . . . . .
P5 P 0.3551(5) 0.3556(2) 0.0448(5) 0.0266(18) Uani 0.0505(7) 1 d D U P A 2
P11 P 0.4299(10) 0.3899(4) 0.0968(8) 0.032(2) Uani 0.0505(7) 1 d D U P A 2
P3 P 0.2564(5) 0.3851(2) 0.0275(6) 0.0315(17) Uani 0.0505(7) 1 d D U P A 2
P13 P 0.3702(11) 0.3942(9) 0.1836(12) 0.033(2) Uani 0.0505(7) 1 d D U P A 2
P7 P 0.2604(15) 0.3891(11) 0.1336(9) 0.028(2) Uani 0.0505(7) 1 d D U P A 2
C15 C 0.390(2) 0.3534(9) -0.036(2) 0.026(6) Uani 0.0505(7) 1 d . U P A 2
H15A H 0.418540 0.372968 -0.043533 0.039 Uiso 0.0505(7) 1 calc R U P A 2
H15B H 0.347508 0.351677 -0.070254 0.039 Uiso 0.0505(7) 1 calc R U P A 2
H15C H 0.422076 0.334411 -0.037913 0.039 Uiso 0.0505(7) 1 calc R U P A 2
P15 P 0.3546(5) 0.1851(2) 0.0498(5) 0.0318(19) Uani 0.0505(7) 1 d D U P A 2
P2 P 0.2567(6) 0.1583(3) 0.0713(6) 0.038(2) Uani 0.0505(7) 1 d D U P A 2
P17 P 0.4087(6) 0.1488(3) -0.0045(6) 0.0337(19) Uani 0.0505(7) 1 d D U P A 2
P9 P 0.2350(19) 0.148(2) -0.0336(12) 0.030(2) Uani 0.0505(7) 1 d D U P A 2
P19 P 0.3304(11) 0.1418(6) -0.0893(10) 0.037(2) Uani 0.0505(7) 1 d D U P A 2
C121 C 0.412(3) 0.1862(12) 0.131(2) 0.041(7) Uani 0.0505(7) 1 d . U P A 2
H12D H 0.387967 0.200022 0.162073 0.061 Uiso 0.0505(7) 1 calc R U P A 2
H12E H 0.462006 0.194831 0.124990 0.061 Uiso 0.0505(7) 1 calc R U P A 2
H12F H 0.417351 0.164246 0.149368 0.061 Uiso 0.0505(7) 1 calc R U P A 2
C61 C 0.4539(13) 0.2436(6) -0.0502(13) 0.023(3) Uani 0.0505(7) 1 d D U P A 2
C123 C 0.1474(19) 0.3011(7) -0.0654(18) 0.028(6) Uani 0.0505(7) 1 d D U P A 2
H12G H 0.092663 0.302906 -0.069544 0.042 Uiso 0.0505(7) 1 calc R U P A 2
H12H H 0.167810 0.315225 -0.098192 0.042 Uiso 0.0505(7) 1 calc R U P A 2
H12I H 0.167302 0.307686 -0.020510 0.042 Uiso 0.0505(7) 1 calc R U P A 2
C31 C 0.1701(13) 0.2656(7) -0.0778(13) 0.025(3) Uani 0.0505(7) 1 d D U P A 2
C125 C 0.113(2) 0.2425(9) -0.0527(19) 0.034(5) Uani 0.0505(7) 1 d D U P A 2
H12J H 0.084939 0.253702 -0.020031 0.051 Uiso 0.0505(7) 1 calc R U P A 2
H12K H 0.138603 0.223761 -0.031711 0.051 Uiso 0.0505(7) 1 calc R U P A 2
H12L H 0.077978 0.235364 -0.090118 0.051 Uiso 0.0505(7) 1 calc R U P A 2
C63 C 0.172(2) 0.2619(10) -0.1545(13) 0.038(7) Uani 0.0505(7) 1 d D U P A 2
H63A H 0.122422 0.266365 -0.176956 0.056 Uiso 0.0505(7) 1 calc R U P A 2
H63B H 0.187112 0.239807 -0.164808 0.056 Uiso 0.0505(7) 1 calc R U P A 2
H63C H 0.208418 0.277215 -0.170025 0.056 Uiso 0.0505(7) 1 calc R U P A 2
C127 C 0.5089(17) 0.2284(8) 0.0038(15) 0.028(7) Uani 0.0505(7) 1 d D U P A 2
H12M H 0.503861 0.204868 0.002280 0.042 Uiso 0.0505(7) 1 calc R U P A 2
H12N H 0.497874 0.236303 0.047631 0.042 Uiso 0.0505(7) 1 calc R U P A 2
H12O H 0.560218 0.234456 -0.003889 0.042 Uiso 0.0505(7) 1 calc R U P A 2
C2 C 0.445(2) 0.2228(9) -0.1134(16) 0.035(6) Uani 0.0505(7) 1 d D U P A 2
H2A H 0.494516 0.217568 -0.127086 0.053 Uiso 0.0505(7) 1 calc R U P A 2
H2B H 0.416262 0.234837 -0.149094 0.053 Uiso 0.0505(7) 1 calc R U P A 2
H2C H 0.418469 0.202837 -0.104449 0.053 Uiso 0.0505(7) 1 calc R U P A 2
C129 C 0.479(2) 0.2779(7) -0.069(2) 0.024(5) Uani 0.0505(7) 1 d D U P A 2
H12P H 0.511401 0.276450 -0.105226 0.037 Uiso 0.0505(7) 1 calc R U P A 2
H12Q H 0.506770 0.288016 -0.030109 0.037 Uiso 0.0505(7) 1 calc R U P A 2
H12R H 0.434952 0.291037 -0.083150 0.037 Uiso 0.0505(7) 1 calc R U P A 2
C65 C 0.1894(14) 0.2734(7) 0.1635(13) 0.024(3) Uani 0.0505(7) 1 d D U P A 2
C131 C 0.4699(13) 0.2958(7) 0.1490(13) 0.024(3) Uani 0.0505(7) 1 d D U P A 2
C33 C 0.1169(16) 0.2815(9) 0.1216(17) 0.032(5) Uani 0.0505(7) 1 d D U P A 2
H33C H 0.078094 0.265942 0.131029 0.048 Uiso 0.0505(7) 1 calc R U P A 2
H33B H 0.125007 0.280396 0.074321 0.048 Uiso 0.0505(7) 1 calc R U P A 2
H33A H 0.100814 0.303351 0.132358 0.048 Uiso 0.0505(7) 1 calc R U P A 2
C133 C 0.191(2) 0.2364(7) 0.178(2) 0.034(6) Uani 0.0505(7) 1 d D U P A 2
H13G H 0.159165 0.231802 0.214273 0.051 Uiso 0.0505(7) 1 calc R U P A 2
H13H H 0.242357 0.229637 0.192217 0.051 Uiso 0.0505(7) 1 calc R U P A 2
H13I H 0.171984 0.224533 0.138353 0.051 Uiso 0.0505(7) 1 calc R U P A 2
C67 C 0.195(2) 0.2911(10) 0.2316(15) 0.037(7) Uani 0.0505(7) 1 d D U P A 2
H67A H 0.197788 0.314464 0.224430 0.055 Uiso 0.0505(7) 1 calc R U P A 2
H67B H 0.239561 0.283792 0.259018 0.055 Uiso 0.0505(7) 1 calc R U P A 2
H67C H 0.150199 0.286192 0.254351 0.055 Uiso 0.0505(7) 1 calc R U P A 2
C135 C 0.472(2) 0.3166(8) 0.2116(15) 0.028(7) Uani 0.0505(7) 1 d D U P A 2
H13J H 0.456450 0.303711 0.248466 0.042 Uiso 0.0505(7) 1 calc R U P A 2
H13K H 0.438671 0.335133 0.203524 0.042 Uiso 0.0505(7) 1 calc R U P A 2
H13L H 0.523575 0.324373 0.223114 0.042 Uiso 0.0505(7) 1 calc R U P A 2
C17 C 0.497(3) 0.2614(7) 0.164(2) 0.027(6) Uani 0.0505(7) 1 d D U P A 2
H17A H 0.530868 0.261375 0.205147 0.040 Uiso 0.0505(7) 1 calc R U P A 2
H17B H 0.522723 0.253192 0.127343 0.040 Uiso 0.0505(7) 1 calc R U P A 2
H17C H 0.453454 0.247595 0.170425 0.040 Uiso 0.0505(7) 1 calc R U P A 2
C137 C 0.5175(18) 0.3104(8) 0.0976(15) 0.025(7) Uani 0.0505(7) 1 d D U P A 2
H13M H 0.493184 0.330014 0.078778 0.037 Uiso 0.0505(7) 1 calc R U P A 2
H13N H 0.522541 0.294715 0.061914 0.037 Uiso 0.0505(7) 1 calc R U P A 2
H13O H 0.567161 0.315853 0.119036 0.037 Uiso 0.0505(7) 1 calc R U P A 2
C69 C 0.2701(16) 0.3095(7) 0.0908(15) 0.019(3) Uani 0.0505(7) 1 d D U P A 2
H69 H 0.229378 0.321468 0.069761 0.023 Uiso 0.0505(7) 1 calc R U P A 2
C139 C 0.3466(19) 0.3158(5) 0.0851(14) 0.017(3) Uani 0.0505(7) 1 d D U P A 2
C35 C 0.3886(12) 0.2922(8) 0.1233(16) 0.018(3) Uani 0.0505(7) 1 d D U P A 2
C141 C 0.3377(18) 0.2710(9) 0.151(2) 0.020(3) Uani 0.0505(7) 1 d D U P A 2
H141 H 0.350816 0.252225 0.176296 0.023 Uiso 0.0505(7) 1 calc R U P A 2
C71 C 0.2637(14) 0.2824(9) 0.1329(19) 0.021(2) Uani 0.0505(7) 1 d D U P A 2
C143 C 0.2513(14) 0.2586(8) -0.0452(17) 0.022(2) Uani 0.0505(7) 1 d D U P A 2
C9 C 0.3237(18) 0.2680(8) -0.0607(18) 0.020(3) Uani 0.0505(7) 1 d D U P A 2
H9 H 0.334971 0.285452 -0.088704 0.025 Uiso 0.0505(7) 1 calc R U P A 2
C145 C 0.3762(11) 0.2468(8) -0.0268(17) 0.020(2) Uani 0.0505(7) 1 d D U P A 2
C73 C 0.3365(17) 0.2239(6) 0.0079(18) 0.019(3) Uani 0.0505(7) 1 d D U P A 2
C147 C 0.2600(15) 0.2324(7) -0.0001(16) 0.021(3) Uani 0.0505(7) 1 d D U P A 2
H147 H 0.221060 0.222303 0.021027 0.025 Uiso 0.0505(7) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C4 2.092(2) . ?
Fe1 C12 2.096(2) . ?
Fe1 C14 2.063(2) . ?
Fe1 C16 2.0532(19) . ?
Fe1 C18 2.057(2) . ?
Fe1 C28 2.1213(19) . ?
Fe1 C56 2.0496(19) . ?
Fe1 C35 2.12(3) . ?
Fe1 C9 2.09(4) . ?
Fe1 C145 1.99(3) . ?
Fe1 C73 2.02(3) . ?
Fe1 C147 2.06(3) . ?
Fe3 P6 2.3419(6) . ?
Fe3 P10 2.3340(17) . ?
Fe3 P12 2.3430(9) . ?
Fe3 P14 2.3429(14) . ?
Fe3 C48 2.123(2) . ?
Fe3 C54 2.118(2) . ?
Fe3 C58 2.1311(19) . ?
Fe3 C62 2.1313(19) . ?
Fe3 C72 2.128(2) . ?
Fe3 P11 2.19(2) . ?
Fe3 P3 2.369(10) . ?
Fe3 P7 2.27(4) . ?
Fe2 P8 2.330(3) . ?
Fe2 P16 2.3470(6) . ?
Fe2 P18 2.3574(11) . ?
Fe2 P20 2.3461(7) . ?
Fe2 C64 2.123(2) . ?
Fe2 C96 2.115(2) . ?
Fe2 C100 2.136(2) . ?
Fe2 C110 2.129(2) . ?
Fe2 C124 2.120(2) . ?
Fe2 P17 2.127(12) . ?
Fe2 P9 2.22(6) . ?
Fe2 P19 2.21(2) . ?
P1 P6 2.1691(7) . ?
P1 P10 2.1752(17) . ?
P1 C16 1.793(2) . ?
P1 C128 1.812(2) . ?
P4 P8 2.170(3) . ?
P4 P16 2.1710(7) . ?
P4 C18 1.803(2) . ?
P4 C75 1.812(2) . ?
P6 P12 2.1392(9) . ?
P8 P18 2.1377(12) . ?
P10 P14 2.1368(11) . ?
Al1 F1 1.6726(12) . ?
Al1 O1 1.7482(14) . ?
Al1 O4 1.7477(13) . ?
Al1 O3 1.7422(13) . ?
P12 P14 2.1538(11) . ?
Al2 F10 1.6742(12) . ?
Al2 O6 1.7426(14) . ?
Al2 O2 1.7468(14) . ?
Al2 O5 1.7438(14) . ?
P16 P20 2.1354(10) . ?
P18 P20 2.1542(11) . ?
F4 C1 1.357(2) . ?
F6 C34 1.339(2) . ?
F8 C6 1.363(2) . ?
F12 C1 1.345(2) . ?
F14 C44 1.329(2) . ?
F16 C70 1.342(2) . ?
F18 C42 1.342(2) . ?
F20 C40 1.338(2) . ?
F22 C6 1.345(2) . ?
F24 C50 1.342(2) . ?
F26 C50 1.350(2) . ?
F28 C60 1.347(2) . ?
F30 C78 1.339(2) . ?
F32 C66 1.341(2) . ?
F34 C84 1.342(2) . ?
F36 C106 1.342(2) . ?
F38 C130 1.344(2) . ?
F40 C42 1.351(2) . ?
F42 C132 1.338(3) . ?
F44 C34 1.367(2) . ?
F46 C88 1.334(2) . ?
F48 C60 1.356(2) . ?
F50 C92 1.339(2) . ?
F52 C94 1.345(2) . ?
F54 C116 1.338(2) . ?
F56 C84 1.367(2) . ?
F58 C70 1.349(2) . ?
F60 C77 1.350(2) . ?
F62 C74 1.334(2) . ?
F64 C122 1.336(3) . ?
F66 C3 1.338(3) . ?
F68 C94 1.357(2) . ?
F70 C92 1.362(2) . ?
F72 C114 1.339(3) . ?
F74 C120 1.338(3) . ?
F76 C142 1.340(3) . ?
F78 C146 1.340(2) . ?
F80 C78 1.354(2) . ?
F82 C91 1.344(3) . ?
F84 C80 1.339(2) . ?
O1 C30 1.371(2) . ?
F86 C19 1.348(3) . ?
F88 C106 1.351(2) . ?
F90 C116 1.352(2) . ?
F92 C126 1.337(2) . ?
F23 C104 1.345(3) . ?
F47 C19 1.343(3) . ?
F3 C80 1.354(2) . ?
F49 C130 1.354(2) . ?
F25 C142 1.360(2) . ?
F51 C104 1.361(2) . ?
O4 C24 1.373(2) . ?
O6 C22 1.376(2) . ?
O3 C46 1.373(2) . ?
O2 C76 1.370(2) . ?
F13 C136 1.350(3) . ?
F53 C57 1.349(3) . ?
F27 C27 1.332(3) . ?
F55 C132 1.354(2) . ?
F7 C85 1.344(3) . ?
F57 C68 1.342(3) . ?
F29 C3 1.355(3) . ?
F59 C120 1.349(3) . ?
F15 C136 1.339(3) . ?
F61 C89 1.347(3) . ?
F31 C85 1.351(3) . ?
F63 C146 1.356(3) . ?
F2 C37 1.340(2) . ?
F65 C98 1.329(3) . ?
F33 C144 1.337(3) . ?
F67 C83 1.341(3) . ?
F17 C77 1.354(3) . ?
F69 C7 1.337(4) . ?
O5 C138 1.378(3) . ?
F35 C97 1.341(3) . ?
F71 C89 1.347(3) . ?
F9 C79 1.338(3) . ?
F73 C27 1.360(3) . ?
F37 C81 1.335(3) . ?
F75 C47 1.334(3) . ?
F19 C95 1.346(3) . ?
F77 C93 1.340(3) . ?
F39 C57 1.365(3) . ?
F79 C25 1.346(3) . ?
F5 C41 1.337(3) . ?
F81 C103 1.342(3) . ?
F41 C109 1.334(3) . ?
F83 C7 1.353(3) . ?
F21 C115 1.339(3) . ?
F85 C111 1.335(3) . ?
F43 C105 1.339(3) . ?
F87 C99 1.344(3) . ?
F11 C59 1.341(4) . ?
F89 C59 1.352(4) . ?
F45 C117 1.349(3) . ?
F91 C119 1.343(3) . ?
C1 C22 1.566(3) . ?
C1 C42 1.551(3) . ?
C4 H4 0.9500 . ?
C4 C10 1.417(3) . ?
C4 C32 1.422(3) . ?
C6 C22 1.557(3) . ?
C6 C70 1.553(3) . ?
C8 C12 1.422(3) . ?
C8 C16 1.459(3) . ?
C8 C26 1.530(3) . ?
C10 C14 1.421(3) . ?
C10 C52 1.526(3) . ?
C12 H12 0.9500 . ?
C12 C28 1.424(3) . ?
C14 H14 0.9500 . ?
C14 C18 1.446(3) . ?
C16 C56 1.443(3) . ?
C18 C32 1.449(3) . ?
C20 C30 1.546(3) . ?
C20 C44 1.403(3) . ?
C20 C144 1.389(3) . ?
C22 C38 1.556(2) . ?
C24 C34 1.565(3) . ?
C24 C84 1.567(3) . ?
C24 C86 1.552(3) . ?
C26 C102 1.523(3) . ?
C26 C134 1.534(3) . ?
C26 C39 1.538(3) . ?
C28 C56 1.415(3) . ?
C28 C82 1.520(3) . ?
C30 C60 1.566(3) . ?
C30 C92 1.575(3) . ?
C32 C118 1.530(3) . ?
C34 C78 1.548(3) . ?
C36 C46 1.556(3) . ?
C36 C66 1.401(3) . ?
C36 C98 1.397(3) . ?
C38 C40 1.402(3) . ?
C38 C74 1.405(3) . ?
C40 C126 1.379(3) . ?
C42 C50 1.538(3) . ?
C44 C68 1.375(3) . ?
C46 C94 1.569(3) . ?
C46 C130 1.562(3) . ?
C48 C54 1.431(3) . ?
C48 C58 1.426(3) . ?
C48 C45 1.498(3) . ?
C50 C70 1.539(3) . ?
C52 C43 1.522(3) . ?
C52 C11 1.536(3) . ?
C52 C49 1.530(3) . ?
C54 C72 1.426(3) . ?
C54 C87 1.491(3) . ?
C56 H56 0.9500 . ?
C58 C62 1.432(3) . ?
C58 C140 1.498(3) . ?
C60 C116 1.546(3) . ?
C62 C72 1.428(3) . ?
C62 C23 1.494(3) . ?
C64 C100 1.430(3) . ?
C64 C124 1.423(3) . ?
C64 C51 1.503(3) . ?
C66 C25 1.375(3) . ?
C68 C41 1.370(3) . ?
C72 C148 1.505(3) . ?
C74 C83 1.382(3) . ?
C76 C90 1.557(3) . ?
C76 C104 1.567(3) . ?
C76 C142 1.564(3) . ?
C78 C136 1.539(3) . ?
C80 C94 1.543(3) . ?
C80 C85 1.540(3) . ?
C82 C101 1.537(3) . ?
C82 C13 1.526(3) . ?
C82 C53 1.521(3) . ?
C84 C106 1.542(3) . ?
C86 C88 1.409(3) . ?
C86 C122 1.397(3) . ?
C88 C97 1.378(3) . ?
C90 C91 1.399(3) . ?
C90 C47 1.392(3) . ?
C92 C132 1.548(3) . ?
C96 C110 1.426(3) . ?
C96 C124 1.429(3) . ?
C96 C113 1.501(3) . ?
C98 C95 1.390(3) . ?
C100 C110 1.424(3) . ?
C100 C55 1.497(3) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C104 C146 1.545(3) . ?
C106 C136 1.536(3) . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C108 H10F 0.9800 . ?
C108 C118 1.524(3) . ?
C110 C107 1.503(3) . ?
C112 C114 1.404(3) . ?
C112 C138 1.550(3) . ?
C112 C81 1.400(3) . ?
C114 C79 1.384(3) . ?
C116 C19 1.540(3) . ?
C118 C5 1.540(3) . ?
C118 C21 1.535(3) . ?
C120 C130 1.551(3) . ?
C120 C85 1.540(3) . ?
C122 C93 1.387(3) . ?
C124 C29 1.498(3) . ?
C126 C37 1.376(3) . ?
C128 H12A 0.9800 . ?
C128 H12B 0.9800 . ?
C128 H12C 0.9800 . ?
C132 C19 1.543(3) . ?
C134 H13A 0.9800 . ?
C134 H13B 0.9800 . ?
C134 H13C 0.9800 . ?
C138 C77 1.565(3) . ?
C138 C57 1.568(3) . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C142 C3 1.549(3) . ?
C144 C115 1.381(3) . ?
C146 C89 1.534(4) . ?
C148 H14D 0.9800 . ?
C148 H14E 0.9800 . ?
C148 H14F 0.9800 . ?
C37 C83 1.364(3) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C77 C27 1.542(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C79 C109 1.373(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C81 C99 1.373(4) . ?
C41 C115 1.368(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C89 C3 1.536(4) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C91 C105 1.370(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C93 C111 1.363(4) . ?
C47 C117 1.380(4) . ?
C95 C103 1.362(4) . ?
C97 C111 1.378(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C99 C109 1.364(4) . ?
C25 C103 1.369(4) . ?
C101 H10G 0.9800 . ?
C101 H10H 0.9800 . ?
C101 H10I 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C13 H13D 0.9800 . ?
C13 H13E 0.9800 . ?
C13 H13F 0.9800 . ?
C105 C119 1.370(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C107 H10J 0.9800 . ?
C107 H10K 0.9800 . ?
C107 H10L 0.9800 . ?
C27 C59 1.550(3) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C7 C57 1.538(4) . ?
C7 C59 1.536(4) . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C117 C119 1.367(5) . ?
P5 P11 2.156(13) . ?
P5 P3 2.154(11) . ?
P5 C15 1.80(4) . ?
P5 C139 1.848(17) . ?
P11 P13 2.146(15) . ?
P3 P7 2.144(15) . ?
P13 P7 2.138(15) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
P15 P2 2.158(11) . ?
P15 P17 2.143(12) . ?
P15 C121 1.86(5) . ?
P15 C73 1.829(16) . ?
P2 P9 2.157(16) . ?
P17 P19 2.130(13) . ?
P9 P19 2.152(15) . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C61 C127 1.535(18) . ?
C61 C2 1.536(19) . ?
C61 C129 1.547(18) . ?
C61 C145 1.519(18) . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C123 C31 1.555(19) . ?
C31 C125 1.524(19) . ?
C31 C63 1.561(19) . ?
C31 C143 1.568(19) . ?
C125 H12J 0.9800 . ?
C125 H12K 0.9800 . ?
C125 H12L 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C127 H12M 0.9800 . ?
C127 H12N 0.9800 . ?
C127 H12O 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C129 H12P 0.9800 . ?
C129 H12Q 0.9800 . ?
C129 H12R 0.9800 . ?
C65 C33 1.520(18) . ?
C65 C133 1.561(19) . ?
C65 C67 1.553(19) . ?
C65 C71 1.566(18) . ?
C131 C135 1.528(19) . ?
C131 C17 1.524(19) . ?
C131 C137 1.530(19) . ?
C131 C35 1.508(19) . ?
C33 H33C 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33A 0.9800 . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C135 H13J 0.9800 . ?
C135 H13K 0.9800 . ?
C135 H13L 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C137 H13M 0.9800 . ?
C137 H13N 0.9800 . ?
C137 H13O 0.9800 . ?
C69 H69 0.9500 . ?
C69 C139 1.412(13) . ?
C69 C71 1.417(13) . ?
C139 C35 1.418(12) . ?
C35 C141 1.416(13) . ?
C141 H141 0.9500 . ?
C141 C71 1.424(13) . ?
C143 C9 1.419(13) . ?
C143 C147 1.415(13) . ?
C9 H9 0.9500 . ?
C9 C145 1.414(13) . ?
C145 C73 1.412(12) . ?
C73 C147 1.412(12) . ?
C147 H147 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
C4 Fe1 C12 166.90(8) . . ?
C4 Fe1 C28 153.16(8) . . ?
C12 Fe1 C28 39.47(8) . . ?
C14 Fe1 C4 66.18(8) . . ?
C14 Fe1 C12 121.63(9) . . ?
C14 Fe1 C28 102.33(8) . . ?
C16 Fe1 C4 111.13(8) . . ?
C16 Fe1 C12 66.92(8) . . ?
C16 Fe1 C14 153.96(9) . . ?
C16 Fe1 C18 164.13(9) . . ?
C16 Fe1 C28 67.99(8) . . ?
C18 Fe1 C4 66.54(8) . . ?
C18 Fe1 C12 111.51(8) . . ?
C18 Fe1 C14 41.09(8) . . ?
C18 Fe1 C28 121.68(8) . . ?
C56 Fe1 C4 121.54(8) . . ?
C56 Fe1 C12 66.26(8) . . ?
C56 Fe1 C14 116.16(8) . . ?
C56 Fe1 C16 41.18(8) . . ?
C56 Fe1 C18 154.12(9) . . ?
C56 Fe1 C28 39.63(8) . . ?
C9 Fe1 C35 136.8(12) . . ?
C145 Fe1 C35 119.7(11) . . ?
C145 Fe1 C9 40.5(7) . . ?
C145 Fe1 C73 41.2(6) . . ?
C145 Fe1 C147 68.7(9) . . ?
C73 Fe1 C35 127.7(12) . . ?
C73 Fe1 C9 67.7(9) . . ?
C73 Fe1 C147 40.5(6) . . ?
C147 Fe1 C35 153.6(12) . . ?
C147 Fe1 C9 67.1(9) . . ?
P6 Fe3 P12 54.34(2) . . ?
P6 Fe3 P14 92.96(4) . . ?
P10 Fe3 P6 88.60(5) . . ?
P10 Fe3 P12 93.83(5) . . ?
P10 Fe3 P14 54.37(4) . . ?
P14 Fe3 P12 54.73(3) . . ?
C48 Fe3 P6 98.23(6) . . ?
C48 Fe3 P10 144.66(7) . . ?
C48 Fe3 P12 118.33(6) . . ?
C48 Fe3 P14 157.65(7) . . ?
C48 Fe3 C58 39.18(8) . . ?
C48 Fe3 C62 65.97(8) . . ?
C48 Fe3 C72 66.02(8) . . ?
C48 Fe3 P11 113.8(5) . . ?
C48 Fe3 P3 106.9(3) . . ?
C48 Fe3 P7 150.6(8) . . ?
C54 Fe3 P6 117.67(6) . . ?
C54 Fe3 P10 107.28(7) . . ?
C54 Fe3 P12 157.71(6) . . ?
C54 Fe3 P14 145.28(7) . . ?
C54 Fe3 C48 39.43(8) . . ?
C54 Fe3 C58 65.73(8) . . ?
C54 Fe3 C62 65.82(8) . . ?
C54 Fe3 C72 39.25(8) . . ?
C54 Fe3 P11 151.4(5) . . ?
C54 Fe3 P3 89.0(2) . . ?
C54 Fe3 P7 112.2(9) . . ?
C58 Fe3 P6 113.76(6) . . ?
C58 Fe3 P10 157.47(7) . . ?
C58 Fe3 P12 97.17(6) . . ?
C58 Fe3 P14 118.48(7) . . ?
C58 Fe3 C62 39.26(8) . . ?
C58 Fe3 P11 99.4(4) . . ?
C58 Fe3 P3 145.9(3) . . ?
C58 Fe3 P7 154.6(8) . . ?
C62 Fe3 P6 151.50(6) . . ?
C62 Fe3 P10 118.26(7) . . ?
C62 Fe3 P12 110.65(6) . . ?
C62 Fe3 P14 95.47(7) . . ?
C62 Fe3 P11 118.8(4) . . ?
C62 Fe3 P3 148.3(2) . . ?
C62 Fe3 P7 115.6(9) . . ?
C72 Fe3 P6 156.48(6) . . ?
C72 Fe3 P10 94.99(7) . . ?
C72 Fe3 P12 147.96(6) . . ?
C72 Fe3 P14 108.02(7) . . ?
C72 Fe3 C58 65.73(8) . . ?
C72 Fe3 C62 39.19(8) . . ?
C72 Fe3 P11 157.6(3) . . ?
C72 Fe3 P3 109.2(2) . . ?
C72 Fe3 P7 96.2(10) . . ?
P11 Fe3 P3 92.6(4) . . ?
P11 Fe3 P7 91.7(11) . . ?
P7 Fe3 P3 55.0(5) . . ?
P8 Fe2 P16 89.11(7) . . ?
P8 Fe2 P18 54.27(5) . . ?
P8 Fe2 P20 93.75(8) . . ?
P16 Fe2 P18 92.86(3) . . ?
P20 Fe2 P16 54.13(3) . . ?
P20 Fe2 P18 54.52(3) . . ?
C64 Fe2 P8 157.68(9) . . ?
C64 Fe2 P16 113.09(7) . . ?
C64 Fe2 P18 119.09(7) . . ?
C64 Fe2 P20 97.44(6) . . ?
C64 Fe2 C100 39.24(9) . . ?
C64 Fe2 C110 65.79(9) . . ?
C64 Fe2 P17 105.4(3) . . ?
C64 Fe2 P9 156.9(14) . . ?
C64 Fe2 P19 117.7(7) . . ?
C96 Fe2 P8 106.54(10) . . ?
C96 Fe2 P16 118.60(7) . . ?
C96 Fe2 P18 144.37(7) . . ?
C96 Fe2 P20 158.75(7) . . ?
C96 Fe2 C64 65.81(9) . . ?
C96 Fe2 C100 65.60(8) . . ?
C96 Fe2 C110 39.26(9) . . ?
C96 Fe2 C124 39.43(9) . . ?
C96 Fe2 P17 147.1(3) . . ?
C96 Fe2 P9 107.6(15) . . ?
C96 Fe2 P19 154.1(4) . . ?
C100 Fe2 P8 118.53(9) . . ?
C100 Fe2 P16 150.61(6) . . ?
C100 Fe2 P18 95.69(7) . . ?
C100 Fe2 P20 110.33(6) . . ?
C100 Fe2 P9 117.6(14) . . ?
C100 Fe2 P19 100.2(6) . . ?
C110 Fe2 P8 94.72(10) . . ?
C110 Fe2 P16 157.55(7) . . ?
C110 Fe2 P18 107.33(7) . . ?
C110 Fe2 P20 147.11(7) . . ?
C110 Fe2 C100 39.02(8) . . ?
C110 Fe2 P9 94.7(17) . . ?
C110 Fe2 P19 116.2(5) . . ?
C124 Fe2 P8 143.82(9) . . ?
C124 Fe2 P16 98.46(6) . . ?
C124 Fe2 P18 158.25(7) . . ?
C124 Fe2 P20 119.34(7) . . ?
C124 Fe2 C64 39.20(9) . . ?
C124 Fe2 C100 65.78(9) . . ?
C124 Fe2 C110 66.01(9) . . ?
C124 Fe2 P17 113.4(3) . . ?
C124 Fe2 P9 145.2(12) . . ?
C124 Fe2 P19 155.9(7) . . ?
P17 Fe2 C100 128.7(3) . . ?
P17 Fe2 C110 167.5(3) . . ?
P17 Fe2 P9 91.6(17) . . ?
P17 Fe2 P19 58.8(5) . . ?
P19 Fe2 P9 58.2(10) . . ?
P6 P1 P10 97.48(5) . . ?
C16 P1 P6 115.68(9) . . ?
C16 P1 P10 117.41(8) . . ?
C16 P1 C128 114.13(10) . . ?
C128 P1 P6 103.02(8) . . ?
C128 P1 P10 106.99(8) . . ?
P8 P4 P16 98.19(8) . . ?
C18 P4 P8 118.12(12) . . ?
C18 P4 P16 116.53(8) . . ?
C18 P4 C75 112.81(10) . . ?
C75 P4 P8 105.61(9) . . ?
C75 P4 P16 103.58(8) . . ?
P1 P6 Fe3 86.50(2) . . ?
P12 P6 Fe3 62.86(3) . . ?
P12 P6 P1 99.42(3) . . ?
P4 P8 Fe2 85.91(6) . . ?
P18 P8 Fe2 63.53(6) . . ?
P18 P8 P4 99.33(10) . . ?
P1 P10 Fe3 86.56(4) . . ?
P14 P10 Fe3 63.03(5) . . ?
P14 P10 P1 98.51(7) . . ?
F1 Al1 O1 109.87(6) . . ?
F1 Al1 O4 109.10(6) . . ?
F1 Al1 O3 109.94(6) . . ?
O4 Al1 O1 108.43(7) . . ?
O3 Al1 O1 109.69(7) . . ?
O3 Al1 O4 109.78(7) . . ?
P6 P12 Fe3 62.80(3) . . ?
P6 P12 P14 104.62(5) . . ?
P14 P12 Fe3 62.63(5) . . ?
F10 Al2 O6 109.99(6) . . ?
F10 Al2 O2 108.82(6) . . ?
F10 Al2 O5 109.57(7) . . ?
O6 Al2 O2 108.60(7) . . ?
O6 Al2 O5 109.33(7) . . ?
O5 Al2 O2 110.53(7) . . ?
P10 P14 Fe3 62.60(6) . . ?
P10 P14 P12 105.52(7) . . ?
P12 P14 Fe3 62.64(4) . . ?
P4 P16 Fe2 85.46(2) . . ?
P20 P16 Fe2 62.91(2) . . ?
P20 P16 P4 99.99(3) . . ?
P8 P18 Fe2 62.20(9) . . ?
P8 P18 P20 105.33(7) . . ?
P20 P18 Fe2 62.47(3) . . ?
P16 P20 Fe2 62.96(2) . . ?
P16 P20 P18 105.23(4) . . ?
P18 P20 Fe2 63.01(3) . . ?
C30 O1 Al1 137.34(13) . . ?
C24 O4 Al1 135.55(12) . . ?
C22 O6 Al2 136.76(12) . . ?
C46 O3 Al1 136.92(12) . . ?
C76 O2 Al2 137.67(13) . . ?
C138 O5 Al2 137.09(14) . . ?
F4 C1 C22 109.40(15) . . ?
F4 C1 C42 107.14(15) . . ?
F12 C1 F4 107.00(15) . . ?
F12 C1 C22 111.94(15) . . ?
F12 C1 C42 105.71(15) . . ?
C42 C1 C22 115.22(15) . . ?
Fe1 C4 H4 123.8 . . ?
C10 C4 Fe1 71.76(12) . . ?
C10 C4 H4 124.0 . . ?
C10 C4 C32 111.99(19) . . ?
C32 C4 Fe1 71.95(12) . . ?
C32 C4 H4 124.0 . . ?
F8 C6 C22 112.95(15) . . ?
F8 C6 C70 103.52(15) . . ?
F22 C6 F8 107.84(15) . . ?
F22 C6 C22 110.22(15) . . ?
F22 C6 C70 107.96(15) . . ?
C70 C6 C22 113.94(15) . . ?
C12 C8 Fe1 68.87(13) . . ?
C12 C8 C16 105.15(18) . . ?
C12 C8 C26 121.84(18) . . ?
C16 C8 Fe1 66.63(11) . . ?
C16 C8 C26 130.38(18) . . ?
C26 C8 Fe1 142.58(16) . . ?
C4 C10 Fe1 69.02(12) . . ?
C4 C10 C14 106.13(17) . . ?
C4 C10 C52 124.63(19) . . ?
C14 C10 Fe1 67.72(11) . . ?
C14 C10 C52 127.76(18) . . ?
C52 C10 Fe1 138.51(14) . . ?
Fe1 C12 H12 124.4 . . ?
C8 C12 Fe1 71.87(12) . . ?
C8 C12 H12 124.1 . . ?
C8 C12 C28 111.79(19) . . ?
C28 C12 Fe1 71.24(13) . . ?
C28 C12 H12 124.1 . . ?
Fe1 C14 H14 124.0 . . ?
C10 C14 Fe1 72.68(11) . . ?
C10 C14 H14 125.7 . . ?
C10 C14 C18 108.61(18) . . ?
C18 C14 Fe1 69.25(11) . . ?
C18 C14 H14 125.7 . . ?
P1 C16 Fe1 134.15(11) . . ?
C8 C16 Fe1 72.67(12) . . ?
C8 C16 P1 131.99(17) . . ?
C56 C16 Fe1 69.27(11) . . ?
C56 C16 P1 118.81(18) . . ?
C56 C16 C8 107.54(17) . . ?
P4 C18 Fe1 132.89(11) . . ?
C14 C18 Fe1 69.66(11) . . ?
C14 C18 P4 118.84(17) . . ?
C14 C18 C32 108.24(17) . . ?
C32 C18 Fe1 72.66(12) . . ?
C32 C18 P4 131.63(16) . . ?
C44 C20 C30 118.67(17) . . ?
C144 C20 C30 127.39(19) . . ?
C144 C20 C44 113.8(2) . . ?
O6 C22 C1 108.01(14) . . ?
O6 C22 C6 106.40(14) . . ?
O6 C22 C38 111.22(15) . . ?
C6 C22 C1 106.05(15) . . ?
C38 C22 C1 109.44(15) . . ?
C38 C22 C6 115.37(15) . . ?
O4 C24 C34 106.17(15) . . ?
O4 C24 C84 108.25(15) . . ?
O4 C24 C86 111.59(15) . . ?
C34 C24 C84 105.38(15) . . ?
C86 C24 C34 116.29(16) . . ?
C86 C24 C84 108.75(16) . . ?
C8 C26 C134 111.50(17) . . ?
C8 C26 C39 106.34(17) . . ?
C102 C26 C8 114.09(17) . . ?
C102 C26 C134 108.41(17) . . ?
C102 C26 C39 109.34(18) . . ?
C134 C26 C39 106.90(17) . . ?
C12 C28 Fe1 69.29(12) . . ?
C12 C28 C82 124.48(19) . . ?
C56 C28 Fe1 67.45(11) . . ?
C56 C28 C12 105.89(17) . . ?
C56 C28 C82 128.02(19) . . ?
C82 C28 Fe1 138.82(15) . . ?
O1 C30 C20 111.51(15) . . ?
O1 C30 C60 109.24(15) . . ?
O1 C30 C92 105.33(15) . . ?
C20 C30 C60 108.39(16) . . ?
C20 C30 C92 116.83(16) . . ?
C60 C30 C92 105.19(15) . . ?
C4 C32 Fe1 68.75(12) . . ?
C4 C32 C18 104.92(17) . . ?
C4 C32 C118 121.19(18) . . ?
C18 C32 Fe1 66.93(11) . . ?
C18 C32 C118 131.20(18) . . ?
C118 C32 Fe1 142.33(15) . . ?
F6 C34 F44 107.38(15) . . ?
F6 C34 C24 110.58(15) . . ?
F6 C34 C78 107.97(16) . . ?
F44 C34 C24 113.40(16) . . ?
F44 C34 C78 104.29(15) . . ?
C78 C34 C24 112.82(16) . . ?
C66 C36 C46 118.21(17) . . ?
C98 C36 C46 127.35(19) . . ?
C98 C36 C66 114.1(2) . . ?
C40 C38 C22 118.66(17) . . ?
C40 C38 C74 113.91(17) . . ?
C74 C38 C22 127.15(18) . . ?
F20 C40 C38 121.51(17) . . ?
F20 C40 C126 114.95(18) . . ?
C126 C40 C38 123.49(19) . . ?
F18 C42 F40 107.65(15) . . ?
F18 C42 C1 109.37(15) . . ?
F18 C42 C50 108.49(15) . . ?
F40 C42 C1 108.09(15) . . ?
F40 C42 C50 108.65(16) . . ?
C50 C42 C1 114.38(16) . . ?
F14 C44 C20 121.81(19) . . ?
F14 C44 C68 115.12(18) . . ?
C68 C44 C20 123.1(2) . . ?
O3 C46 C36 111.05(15) . . ?
O3 C46 C94 107.99(15) . . ?
O3 C46 C130 106.22(15) . . ?
C36 C46 C94 109.84(16) . . ?
C36 C46 C130 115.47(16) . . ?
C130 C46 C94 105.89(16) . . ?
C54 C48 Fe3 70.08(11) . . ?
C54 C48 C45 125.46(19) . . ?
C58 C48 Fe3 70.70(11) . . ?
C58 C48 C54 107.62(18) . . ?
C58 C48 C45 126.72(19) . . ?
C45 C48 Fe3 128.53(14) . . ?
F24 C50 F26 107.48(15) . . ?
F24 C50 C42 109.65(16) . . ?
F24 C50 C70 109.46(16) . . ?
F26 C50 C42 108.66(16) . . ?
F26 C50 C70 108.78(16) . . ?
C42 C50 C70 112.67(16) . . ?
C10 C52 C11 105.51(17) . . ?
C10 C52 C49 110.83(18) . . ?
C43 C52 C10 113.89(18) . . ?
C43 C52 C11 108.4(2) . . ?
C43 C52 C49 108.93(18) . . ?
C49 C52 C11 109.09(18) . . ?
C48 C54 Fe3 70.49(11) . . ?
C48 C54 C87 125.8(2) . . ?
C72 C54 Fe3 70.75(11) . . ?
C72 C54 C48 108.33(18) . . ?
C72 C54 C87 125.76(19) . . ?
C87 C54 Fe3 127.20(15) . . ?
Fe1 C56 H56 123.9 . . ?
C16 C56 Fe1 69.54(11) . . ?
C16 C56 H56 125.2 . . ?
C28 C56 Fe1 72.92(11) . . ?
C28 C56 C16 109.53(18) . . ?
C28 C56 H56 125.2 . . ?
C48 C58 Fe3 70.12(11) . . ?
C48 C58 C62 108.28(17) . . ?
C48 C58 C140 126.4(2) . . ?
C62 C58 Fe3 70.38(11) . . ?
C62 C58 C140 125.0(2) . . ?
C140 C58 Fe3 129.93(14) . . ?
F28 C60 F48 106.65(15) . . ?
F28 C60 C30 111.27(16) . . ?
F28 C60 C116 106.40(17) . . ?
F48 C60 C30 108.96(16) . . ?
F48 C60 C116 107.72(16) . . ?
C116 C60 C30 115.43(16) . . ?
C58 C62 Fe3 70.36(11) . . ?
C58 C62 C23 125.45(19) . . ?
C72 C62 Fe3 70.27(11) . . ?
C72 C62 C58 107.81(18) . . ?
C72 C62 C23 126.5(2) . . ?
C23 C62 Fe3 128.79(15) . . ?
C100 C64 Fe2 70.87(12) . . ?
C100 C64 C51 126.0(2) . . ?
C124 C64 Fe2 70.26(12) . . ?
C124 C64 C100 108.2(2) . . ?
C124 C64 C51 125.6(2) . . ?
C51 C64 Fe2 128.87(16) . . ?
F32 C66 C36 121.45(18) . . ?
F32 C66 C25 114.5(2) . . ?
C25 C66 C36 123.9(2) . . ?
F57 C68 C44 119.5(2) . . ?
F57 C68 C41 119.7(2) . . ?
C41 C68 C44 120.8(2) . . ?
F16 C70 F58 107.48(15) . . ?
F16 C70 C6 112.14(16) . . ?
F16 C70 C50 108.90(16) . . ?
F58 C70 C6 107.69(15) . . ?
F58 C70 C50 108.41(16) . . ?
C50 C70 C6 112.04(15) . . ?
C54 C72 Fe3 70.00(11) . . ?
C54 C72 C62 107.96(18) . . ?
C54 C72 C148 126.29(19) . . ?
C62 C72 Fe3 70.54(11) . . ?
C62 C72 C148 125.7(2) . . ?
C148 C72 Fe3 127.78(15) . . ?
F62 C74 C38 122.40(17) . . ?
F62 C74 C83 114.53(18) . . ?
C83 C74 C38 123.04(19) . . ?
O2 C76 C90 111.32(16) . . ?
O2 C76 C104 108.80(16) . . ?
O2 C76 C142 105.80(16) . . ?
C90 C76 C104 109.29(17) . . ?
C90 C76 C142 115.16(17) . . ?
C142 C76 C104 106.18(17) . . ?
F30 C78 F80 106.88(17) . . ?
F30 C78 C34 113.01(16) . . ?
F30 C78 C136 109.06(17) . . ?
F80 C78 C34 107.64(17) . . ?
F80 C78 C136 108.22(17) . . ?
C136 C78 C34 111.79(17) . . ?
F84 C80 F3 107.18(17) . . ?
F84 C80 C94 110.17(17) . . ?
F84 C80 C85 109.01(18) . . ?
F3 C80 C94 108.41(17) . . ?
F3 C80 C85 108.10(17) . . ?
C85 C80 C94 113.75(18) . . ?
C28 C82 C101 105.13(19) . . ?
C28 C82 C13 111.79(19) . . ?
C28 C82 C53 113.26(19) . . ?
C13 C82 C101 109.3(2) . . ?
C53 C82 C101 108.5(2) . . ?
C53 C82 C13 108.7(2) . . ?
F34 C84 F56 106.57(16) . . ?
F34 C84 C24 111.92(16) . . ?
F34 C84 C106 106.38(16) . . ?
F56 C84 C24 108.78(15) . . ?
F56 C84 C106 107.06(16) . . ?
C106 C84 C24 115.67(17) . . ?
C88 C86 C24 118.30(17) . . ?
C122 C86 C24 127.43(19) . . ?
C122 C86 C88 114.07(19) . . ?
F46 C88 C86 121.72(18) . . ?
F46 C88 C97 114.98(19) . . ?
C97 C88 C86 123.3(2) . . ?
C91 C90 C76 118.11(19) . . ?
C47 C90 C76 126.9(2) . . ?
C47 C90 C91 114.7(2) . . ?
F50 C92 F70 107.90(16) . . ?
F50 C92 C30 109.82(16) . . ?
F50 C92 C132 108.76(17) . . ?
F70 C92 C30 113.33(16) . . ?
F70 C92 C132 103.72(16) . . ?
C132 C92 C30 113.01(17) . . ?
F52 C94 F68 106.85(16) . . ?
F52 C94 C46 111.92(16) . . ?
F52 C94 C80 106.24(16) . . ?
F68 C94 C46 109.52(16) . . ?
F68 C94 C80 107.07(16) . . ?
C80 C94 C46 114.83(16) . . ?
C110 C96 Fe2 70.88(12) . . ?
C110 C96 C124 108.3(2) . . ?
C110 C96 C113 125.0(2) . . ?
C124 C96 Fe2 70.44(12) . . ?
C124 C96 C113 126.6(2) . . ?
C113 C96 Fe2 126.94(16) . . ?
F65 C98 C36 122.6(2) . . ?
F65 C98 C95 115.3(2) . . ?
C95 C98 C36 122.1(2) . . ?
C64 C100 Fe2 69.89(12) . . ?
C64 C100 C55 125.8(2) . . ?
C110 C100 Fe2 70.21(12) . . ?
C110 C100 C64 108.0(2) . . ?
C110 C100 C55 126.1(2) . . ?
C55 C100 Fe2 128.18(16) . . ?
C26 C102 H10A 109.5 . . ?
C26 C102 H10B 109.5 . . ?
C26 C102 H10C 109.5 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
F23 C104 F51 106.56(18) . . ?
F23 C104 C76 111.91(17) . . ?
F23 C104 C146 106.09(18) . . ?
F51 C104 C76 109.44(17) . . ?
F51 C104 C146 107.37(17) . . ?
C146 C104 C76 115.04(18) . . ?
F36 C106 F88 107.67(16) . . ?
F36 C106 C84 109.44(17) . . ?
F36 C106 C136 108.91(19) . . ?
F88 C106 C84 108.73(18) . . ?
F88 C106 C136 108.11(17) . . ?
C136 C106 C84 113.81(17) . . ?
H10D C108 H10E 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
C118 C108 H10D 109.5 . . ?
C118 C108 H10E 109.5 . . ?
C118 C108 H10F 109.5 . . ?
C96 C110 Fe2 69.86(12) . . ?
C96 C110 C107 126.0(2) . . ?
C100 C110 Fe2 70.77(12) . . ?
C100 C110 C96 107.8(2) . . ?
C100 C110 C107 126.1(2) . . ?
C107 C110 Fe2 127.34(16) . . ?
C114 C112 C138 118.2(2) . . ?
C81 C112 C114 114.4(2) . . ?
C81 C112 C138 127.0(2) . . ?
F72 C114 C112 121.8(2) . . ?
F72 C114 C79 115.19(19) . . ?
C79 C114 C112 123.0(2) . . ?
F54 C116 F90 107.64(17) . . ?
F54 C116 C60 109.40(16) . . ?
F54 C116 C19 108.87(18) . . ?
F90 C116 C60 108.27(17) . . ?
F90 C116 C19 108.25(17) . . ?
C19 C116 C60 114.21(18) . . ?
C32 C118 C5 106.35(17) . . ?
C32 C118 C21 111.10(17) . . ?
C108 C118 C32 114.07(17) . . ?
C108 C118 C5 109.74(17) . . ?
C108 C118 C21 108.19(17) . . ?
C21 C118 C5 107.17(18) . . ?
F74 C120 F59 107.54(18) . . ?
F74 C120 C130 112.52(17) . . ?
F74 C120 C85 108.69(19) . . ?
F59 C120 C130 107.83(18) . . ?
F59 C120 C85 108.38(18) . . ?
C85 C120 C130 111.71(18) . . ?
F64 C122 C86 122.1(2) . . ?
F64 C122 C93 115.03(19) . . ?
C93 C122 C86 122.8(2) . . ?
C64 C124 Fe2 70.54(13) . . ?
C64 C124 C96 107.7(2) . . ?
C64 C124 C29 126.4(2) . . ?
C96 C124 Fe2 70.13(13) . . ?
C96 C124 C29 125.7(2) . . ?
C29 C124 Fe2 128.80(16) . . ?
F92 C126 C40 119.79(19) . . ?
F92 C126 C37 120.29(19) . . ?
C37 C126 C40 119.9(2) . . ?
P1 C128 H12A 109.5 . . ?
P1 C128 H12B 109.5 . . ?
P1 C128 H12C 109.5 . . ?
H12A C128 H12B 109.5 . . ?
H12A C128 H12C 109.5 . . ?
H12B C128 H12C 109.5 . . ?
F38 C130 F49 108.70(16) . . ?
F38 C130 C46 109.29(16) . . ?
F38 C130 C120 107.68(17) . . ?
F49 C130 C46 113.27(17) . . ?
F49 C130 C120 104.24(17) . . ?
C120 C130 C46 113.38(17) . . ?
F42 C132 F55 107.37(17) . . ?
F42 C132 C92 112.86(17) . . ?
F42 C132 C19 108.67(19) . . ?
F55 C132 C92 107.13(18) . . ?
F55 C132 C19 108.43(17) . . ?
C19 C132 C92 112.18(17) . . ?
C26 C134 H13A 109.5 . . ?
C26 C134 H13B 109.5 . . ?
C26 C134 H13C 109.5 . . ?
H13A C134 H13B 109.5 . . ?
H13A C134 H13C 109.5 . . ?
H13B C134 H13C 109.5 . . ?
F13 C136 C78 108.88(18) . . ?
F13 C136 C106 108.33(18) . . ?
F15 C136 F13 107.82(17) . . ?
F15 C136 C78 109.37(19) . . ?
F15 C136 C106 110.01(18) . . ?
C106 C136 C78 112.33(17) . . ?
O5 C138 C112 111.65(16) . . ?
O5 C138 C77 106.34(17) . . ?
O5 C138 C57 107.74(19) . . ?
C112 C138 C77 115.57(19) . . ?
C112 C138 C57 109.84(18) . . ?
C77 C138 C57 105.25(17) . . ?
C58 C140 H14A 109.5 . . ?
C58 C140 H14B 109.5 . . ?
C58 C140 H14C 109.5 . . ?
H14A C140 H14B 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
F76 C142 F25 108.18(17) . . ?
F76 C142 C76 109.79(17) . . ?
F76 C142 C3 108.83(19) . . ?
F25 C142 C76 113.13(18) . . ?
F25 C142 C3 103.52(16) . . ?
C3 C142 C76 113.10(17) . . ?
F33 C144 C20 121.6(2) . . ?
F33 C144 C115 114.9(2) . . ?
C115 C144 C20 123.5(2) . . ?
F78 C146 F63 107.25(18) . . ?
F78 C146 C104 109.49(18) . . ?
F78 C146 C89 108.82(19) . . ?
F63 C146 C104 108.54(19) . . ?
F63 C146 C89 108.58(18) . . ?
C89 C146 C104 113.95(19) . . ?
C72 C148 H14D 109.5 . . ?
C72 C148 H14E 109.5 . . ?
C72 C148 H14F 109.5 . . ?
H14D C148 H14E 109.5 . . ?
H14D C148 H14F 109.5 . . ?
H14E C148 H14F 109.5 . . ?
F2 C37 C126 120.3(2) . . ?
F2 C37 C83 120.4(2) . . ?
C83 C37 C126 119.22(19) . . ?
P4 C75 H75A 109.5 . . ?
P4 C75 H75B 109.5 . . ?
P4 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
F86 C19 C116 108.71(18) . . ?
F86 C19 C132 109.09(19) . . ?
F47 C19 F86 107.87(17) . . ?
F47 C19 C116 109.23(19) . . ?
F47 C19 C132 109.36(18) . . ?
C116 C19 C132 112.47(17) . . ?
F60 C77 F17 108.24(19) . . ?
F60 C77 C138 109.50(17) . . ?
F60 C77 C27 107.76(18) . . ?
F17 C77 C138 113.38(18) . . ?
F17 C77 C27 104.25(18) . . ?
C27 C77 C138 113.4(2) . . ?
C26 C39 H39A 109.5 . . ?
C26 C39 H39B 109.5 . . ?
C26 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
F9 C79 C114 119.2(2) . . ?
F9 C79 C109 120.9(2) . . ?
C109 C79 C114 119.9(2) . . ?
C118 C5 H5A 109.5 . . ?
C118 C5 H5B 109.5 . . ?
C118 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
F37 C81 C112 122.1(2) . . ?
F37 C81 C99 115.2(2) . . ?
C99 C81 C112 122.7(2) . . ?
F5 C41 C68 120.6(2) . . ?
F5 C41 C115 121.1(2) . . ?
C115 C41 C68 118.3(2) . . ?
F67 C83 C74 119.4(2) . . ?
F67 C83 C37 120.19(19) . . ?
C37 C83 C74 120.4(2) . . ?
C118 C21 H21A 109.5 . . ?
C118 C21 H21B 109.5 . . ?
C118 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
F7 C85 F31 106.98(18) . . ?
F7 C85 C80 108.72(19) . . ?
F7 C85 C120 109.81(19) . . ?
F31 C85 C80 109.38(19) . . ?
F31 C85 C120 108.69(19) . . ?
C80 C85 C120 113.08(18) . . ?
C52 C43 H43A 109.5 . . ?
C52 C43 H43B 109.5 . . ?
C52 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C54 C87 H87A 109.5 . . ?
C54 C87 H87B 109.5 . . ?
C54 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C52 C11 H11A 109.5 . . ?
C52 C11 H11B 109.5 . . ?
C52 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
F61 C89 C146 108.4(2) . . ?
F61 C89 C3 109.66(19) . . ?
F71 C89 F61 107.44(18) . . ?
F71 C89 C146 109.5(2) . . ?
F71 C89 C3 108.7(2) . . ?
C146 C89 C3 112.96(18) . . ?
C48 C45 H45A 109.5 . . ?
C48 C45 H45B 109.5 . . ?
C48 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
F82 C91 C90 121.67(19) . . ?
F82 C91 C105 114.9(2) . . ?
C105 C91 C90 123.4(2) . . ?
C62 C23 H23A 109.5 . . ?
C62 C23 H23B 109.5 . . ?
C62 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
F77 C93 C122 119.3(2) . . ?
F77 C93 C111 119.8(2) . . ?
C111 C93 C122 120.9(2) . . ?
F75 C47 C90 123.3(2) . . ?
F75 C47 C117 114.4(2) . . ?
C117 C47 C90 122.3(3) . . ?
F19 C95 C98 119.1(2) . . ?
F19 C95 C103 119.6(2) . . ?
C103 C95 C98 121.3(2) . . ?
F66 C3 F29 107.26(19) . . ?
F66 C3 C142 112.38(18) . . ?
F66 C3 C89 109.08(18) . . ?
F29 C3 C142 107.57(18) . . ?
F29 C3 C89 108.57(18) . . ?
C89 C3 C142 111.79(19) . . ?
F35 C97 C88 119.8(2) . . ?
F35 C97 C111 120.0(2) . . ?
C111 C97 C88 120.2(2) . . ?
C52 C49 H49A 109.5 . . ?
C52 C49 H49B 109.5 . . ?
C52 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
F87 C99 C81 119.5(2) . . ?
F87 C99 C109 119.5(3) . . ?
C109 C99 C81 121.1(2) . . ?
F79 C25 C66 120.0(2) . . ?
F79 C25 C103 120.2(2) . . ?
C103 C25 C66 119.8(2) . . ?
C82 C101 H10G 109.5 . . ?
C82 C101 H10H 109.5 . . ?
C82 C101 H10I 109.5 . . ?
H10G C101 H10H 109.5 . . ?
H10G C101 H10I 109.5 . . ?
H10H C101 H10I 109.5 . . ?
C64 C51 H51A 109.5 . . ?
C64 C51 H51B 109.5 . . ?
C64 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
F81 C103 C95 121.1(2) . . ?
F81 C103 C25 120.1(3) . . ?
C95 C103 C25 118.8(2) . . ?
C82 C13 H13D 109.5 . . ?
C82 C13 H13E 109.5 . . ?
C82 C13 H13F 109.5 . . ?
H13D C13 H13E 109.5 . . ?
H13D C13 H13F 109.5 . . ?
H13E C13 H13F 109.5 . . ?
F43 C105 C91 119.9(3) . . ?
F43 C105 C119 120.3(2) . . ?
C119 C105 C91 119.8(3) . . ?
C82 C53 H53A 109.5 . . ?
C82 C53 H53B 109.5 . . ?
C82 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C110 C107 H10J 109.5 . . ?
C110 C107 H10K 109.5 . . ?
C110 C107 H10L 109.5 . . ?
H10J C107 H10K 109.5 . . ?
H10J C107 H10L 109.5 . . ?
H10K C107 H10L 109.5 . . ?
F27 C27 F73 107.4(2) . . ?
F27 C27 C77 113.50(18) . . ?
F27 C27 C59 109.0(3) . . ?
F73 C27 C77 107.8(2) . . ?
F73 C27 C59 107.50(19) . . ?
C77 C27 C59 111.4(2) . . ?
F41 C109 C79 120.7(2) . . ?
F41 C109 C99 120.3(3) . . ?
C99 C109 C79 118.9(2) . . ?
C100 C55 H55A 109.5 . . ?
C100 C55 H55B 109.5 . . ?
C100 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
F85 C111 C93 120.9(2) . . ?
F85 C111 C97 120.3(2) . . ?
C93 C111 C97 118.8(2) . . ?
F69 C7 F83 107.7(2) . . ?
F69 C7 C57 109.83(19) . . ?
F69 C7 C59 108.4(3) . . ?
F83 C7 C57 108.3(2) . . ?
F83 C7 C59 108.3(2) . . ?
C59 C7 C57 114.1(2) . . ?
C96 C113 H11D 109.5 . . ?
C96 C113 H11E 109.5 . . ?
C96 C113 H11F 109.5 . . ?
H11D C113 H11E 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
F53 C57 F39 106.06(18) . . ?
F53 C57 C138 111.43(18) . . ?
F53 C57 C7 106.2(2) . . ?
F39 C57 C138 109.3(2) . . ?
F39 C57 C7 108.3(2) . . ?
C7 C57 C138 115.13(19) . . ?
F21 C115 C144 119.1(2) . . ?
F21 C115 C41 120.4(2) . . ?
C41 C115 C144 120.5(2) . . ?
C124 C29 H29A 109.5 . . ?
C124 C29 H29B 109.5 . . ?
C124 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
F45 C117 C47 118.9(3) . . ?
F45 C117 C119 120.5(3) . . ?
C119 C117 C47 120.6(3) . . ?
F11 C59 F89 107.5(2) . . ?
F11 C59 C27 109.1(3) . . ?
F11 C59 C7 109.3(2) . . ?
F89 C59 C27 108.8(2) . . ?
F89 C59 C7 108.8(3) . . ?
C7 C59 C27 113.15(19) . . ?
F91 C119 C105 120.6(3) . . ?
F91 C119 C117 120.3(3) . . ?
C117 C119 C105 119.1(2) . . ?
P3 P5 P11 99.7(7) . . ?
C15 P5 P11 102.8(14) . . ?
C15 P5 P3 103.3(13) . . ?
C15 P5 C139 113.9(17) . . ?
C139 P5 P11 116.4(12) . . ?
C139 P5 P3 118.4(12) . . ?
P5 P11 Fe3 86.0(7) . . ?
P13 P11 Fe3 66.6(11) . . ?
P13 P11 P5 96.8(11) . . ?
P5 P3 Fe3 81.7(4) . . ?
P7 P3 Fe3 60.2(10) . . ?
P7 P3 P5 86.1(11) . . ?
P11 P13 Fe3 57.5(9) . . ?
P7 P13 Fe3 60.1(12) . . ?
P7 P13 P11 96.6(14) . . ?
P3 P7 Fe3 64.8(8) . . ?
P13 P7 Fe3 65.2(12) . . ?
P13 P7 P3 114.9(14) . . ?
P5 C15 H15A 109.5 . . ?
P5 C15 H15B 109.5 . . ?
P5 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P17 P15 P2 99.2(6) . . ?
C121 P15 P2 103.3(17) . . ?
C121 P15 P17 103.2(16) . . ?
C73 P15 P2 115.6(12) . . ?
C73 P15 P17 116.6(14) . . ?
C73 P15 C121 117(2) . . ?
P15 P2 Fe2 80.6(4) . . ?
P9 P2 Fe2 53.5(17) . . ?
P9 P2 P15 88.5(16) . . ?
Fe2 P17 P15 94.8(5) . . ?
Fe2 P17 P19 62.5(8) . . ?
P19 P17 P15 102.2(9) . . ?
P2 P9 Fe2 75.1(14) . . ?
P19 P9 Fe2 60.7(13) . . ?
P19 P9 P2 117.4(16) . . ?
P17 P19 Fe2 58.7(6) . . ?
P17 P19 P9 93.4(13) . . ?
P9 P19 Fe2 61.1(19) . . ?
P15 C121 H12D 109.5 . . ?
P15 C121 H12E 109.5 . . ?
P15 C121 H12F 109.5 . . ?
H12D C121 H12E 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C127 C61 C2 112(2) . . ?
C127 C61 C129 111(2) . . ?
C2 C61 C129 109(2) . . ?
C145 C61 C127 111(2) . . ?
C145 C61 C2 106(3) . . ?
C145 C61 C129 107(2) . . ?
H12G C123 H12H 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
C31 C123 H12G 109.5 . . ?
C31 C123 H12H 109.5 . . ?
C31 C123 H12I 109.5 . . ?
C123 C31 C63 106(2) . . ?
C123 C31 C143 111(2) . . ?
C125 C31 C123 110(2) . . ?
C125 C31 C63 111(2) . . ?
C125 C31 C143 112(3) . . ?
C63 C31 C143 107(2) . . ?
C31 C125 H12J 109.5 . . ?
C31 C125 H12K 109.5 . . ?
C31 C125 H12L 109.5 . . ?
H12J C125 H12K 109.5 . . ?
H12J C125 H12L 109.5 . . ?
H12K C125 H12L 109.5 . . ?
C31 C63 H63A 109.5 . . ?
C31 C63 H63B 109.5 . . ?
C31 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C127 H12M 109.5 . . ?
C61 C127 H12N 109.5 . . ?
C61 C127 H12O 109.5 . . ?
H12M C127 H12N 109.5 . . ?
H12M C127 H12O 109.5 . . ?
H12N C127 H12O 109.5 . . ?
C61 C2 H2A 109.5 . . ?
C61 C2 H2B 109.5 . . ?
C61 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C61 C129 H12P 109.5 . . ?
C61 C129 H12Q 109.5 . . ?
C61 C129 H12R 109.5 . . ?
H12P C129 H12Q 109.5 . . ?
H12P C129 H12R 109.5 . . ?
H12Q C129 H12R 109.5 . . ?
C33 C65 C133 109(2) . . ?
C33 C65 C67 112(2) . . ?
C33 C65 C71 116(2) . . ?
C133 C65 C71 108(2) . . ?
C67 C65 C133 107(2) . . ?
C67 C65 C71 105(2) . . ?
C135 C131 C137 111(2) . . ?
C17 C131 C135 112(2) . . ?
C17 C131 C137 109(2) . . ?
C35 C131 C135 107(2) . . ?
C35 C131 C17 105(3) . . ?
C35 C131 C137 113(2) . . ?
C65 C33 H33C 109.5 . . ?
C65 C33 H33B 109.5 . . ?
C65 C33 H33A 109.5 . . ?
H33C C33 H33B 109.5 . . ?
H33C C33 H33A 109.5 . . ?
H33B C33 H33A 109.5 . . ?
C65 C133 H13G 109.5 . . ?
C65 C133 H13H 109.5 . . ?
C65 C133 H13I 109.5 . . ?
H13G C133 H13H 109.5 . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C131 C135 H13J 109.5 . . ?
C131 C135 H13K 109.5 . . ?
C131 C135 H13L 109.5 . . ?
H13J C135 H13K 109.5 . . ?
H13J C135 H13L 109.5 . . ?
H13K C135 H13L 109.5 . . ?
C131 C17 H17A 109.5 . . ?
C131 C17 H17B 109.5 . . ?
C131 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C131 C137 H13M 109.5 . . ?
C131 C137 H13N 109.5 . . ?
C131 C137 H13O 109.5 . . ?
H13M C137 H13N 109.5 . . ?
H13M C137 H13O 109.5 . . ?
H13N C137 H13O 109.5 . . ?
Fe1 C69 H69 123.5 . . ?
C139 C69 Fe1 68.2(13) . . ?
C139 C69 H69 125.3 . . ?
C139 C69 C71 109.3(11) . . ?
C71 C69 Fe1 74.5(16) . . ?
C71 C69 H69 125.3 . . ?
P5 C139 Fe1 130.4(15) . . ?
C69 C139 Fe1 73.7(13) . . ?
C69 C139 P5 109(2) . . ?
C69 C139 C35 107.3(11) . . ?
C35 C139 Fe1 70.3(13) . . ?
C35 C139 P5 142(2) . . ?
C131 C35 Fe1 138(2) . . ?
C139 C35 Fe1 70.7(13) . . ?
C139 C35 C131 124(3) . . ?
C141 C35 Fe1 73(2) . . ?
C141 C35 C131 124(3) . . ?
C141 C35 C139 108.1(11) . . ?
Fe1 C141 H141 121.4 . . ?
C35 C141 Fe1 69.0(17) . . ?
C35 C141 H141 125.8 . . ?
C35 C141 C71 108.5(11) . . ?
C71 C141 Fe1 75(2) . . ?
C71 C141 H141 125.8 . . ?
C65 C71 Fe1 139(2) . . ?
C69 C71 Fe1 68.6(14) . . ?
C69 C71 C65 123(3) . . ?
C69 C71 C141 106.6(11) . . ?
C141 C71 Fe1 67(2) . . ?
C141 C71 C65 129(3) . . ?
C31 C143 Fe1 141(2) . . ?
C9 C143 Fe1 68.0(14) . . ?
C9 C143 C31 134(3) . . ?
C147 C143 Fe1 66.8(14) . . ?
C147 C143 C31 117(3) . . ?
C147 C143 C9 107.8(11) . . ?
Fe1 C9 H9 126.5 . . ?
C143 C9 Fe1 72.9(13) . . ?
C143 C9 H9 126.1 . . ?
C145 C9 Fe1 65.9(13) . . ?
C145 C9 C143 107.7(11) . . ?
C145 C9 H9 126.1 . . ?
C61 C145 Fe1 140(2) . . ?
C9 C145 Fe1 73.6(15) . . ?
C9 C145 C61 119(2) . . ?
C73 C145 Fe1 70.9(16) . . ?
C73 C145 C61 128(3) . . ?
C73 C145 C9 108.3(11) . . ?
P15 C73 Fe1 132(2) . . ?
C145 C73 Fe1 67.9(15) . . ?
C145 C73 P15 138(2) . . ?
C145 C73 C147 107.8(11) . . ?
C147 C73 Fe1 71.0(16) . . ?
C147 C73 P15 114(2) . . ?
Fe1 C147 H147 123.1 . . ?
C143 C147 Fe1 74.0(15) . . ?
C143 C147 H147 125.9 . . ?
C73 C147 Fe1 68.6(16) . . ?
C73 C147 C143 108.1(11) . . ?
C73 C147 H147 125.9 . . ?

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 C4 C10 C14 57.74(13) . . . . ?
Fe1 C4 C10 C52 -135.24(19) . . . . ?
Fe1 C4 C32 C18 -57.41(13) . . . . ?
Fe1 C4 C32 C118 139.23(19) . . . . ?
Fe1 C8 C12 C28 60.30(17) . . . . ?
Fe1 C8 C16 P1 134.49(19) . . . . ?
Fe1 C8 C16 C56 -60.83(13) . . . . ?
Fe1 C8 C26 C102 -61.7(3) . . . . ?
Fe1 C8 C26 C134 61.5(3) . . . . ?
Fe1 C8 C26 C39 177.69(19) . . . . ?
Fe1 C10 C14 C18 60.23(13) . . . . ?
Fe1 C10 C52 C43 55.8(3) . . . . ?
Fe1 C10 C52 C11 174.65(18) . . . . ?
Fe1 C10 C52 C49 -67.4(3) . . . . ?
Fe1 C12 C28 C56 57.74(13) . . . . ?
Fe1 C12 C28 C82 -135.8(2) . . . . ?
Fe1 C14 C18 P4 -128.65(14) . . . . ?
Fe1 C14 C18 C32 62.82(14) . . . . ?
Fe1 C16 C56 C28 -62.29(14) . . . . ?
Fe1 C18 C32 C4 58.59(14) . . . . ?
Fe1 C18 C32 C118 -140.4(2) . . . . ?
Fe1 C28 C56 C16 60.20(13) . . . . ?
Fe1 C28 C82 C101 -174.62(19) . . . . ?
Fe1 C28 C82 C13 -56.2(3) . . . . ?
Fe1 C28 C82 C53 67.1(3) . . . . ?
Fe1 C32 C118 C108 -60.7(3) . . . . ?
Fe1 C32 C118 C5 178.16(19) . . . . ?
Fe1 C32 C118 C21 61.9(3) . . . . ?
Fe1 C69 C139 P5 127.8(17) . . . . ?
Fe1 C69 C139 C35 -62.7(15) . . . . ?
Fe1 C69 C71 C65 -135(3) . . . . ?
Fe1 C69 C71 C141 57(3) . . . . ?
Fe1 C139 C35 C131 136(3) . . . . ?
Fe1 C139 C35 C141 -63(2) . . . . ?
Fe1 C35 C141 C71 -66(3) . . . . ?
Fe1 C141 C71 C65 135(4) . . . . ?
Fe1 C141 C71 C69 -58(2) . . . . ?
Fe1 C143 C9 C145 56.9(15) . . . . ?
Fe1 C143 C147 C73 -60(2) . . . . ?
Fe1 C9 C145 C61 -138(3) . . . . ?
Fe1 C9 C145 C73 62.8(19) . . . . ?
Fe1 C145 C73 P15 -130(4) . . . . ?
Fe1 C145 C73 C147 60(2) . . . . ?
Fe1 C73 C147 C143 64(2) . . . . ?
Fe3 C48 C54 C72 60.93(14) . . . . ?
Fe3 C48 C54 C87 -122.4(2) . . . . ?
Fe3 C48 C58 C62 -60.30(13) . . . . ?
Fe3 C48 C58 C140 125.5(2) . . . . ?
Fe3 C54 C72 C62 60.62(14) . . . . ?
Fe3 C54 C72 C148 -122.8(2) . . . . ?
Fe3 C58 C62 C72 -60.59(13) . . . . ?
Fe3 C58 C62 C23 124.2(2) . . . . ?
Fe3 C62 C72 C54 -60.28(14) . . . . ?
Fe3 C62 C72 C148 123.1(2) . . . . ?
Fe2 C64 C100 C110 -60.13(14) . . . . ?
Fe2 C64 C100 C55 123.2(2) . . . . ?
Fe2 C64 C124 C96 60.59(15) . . . . ?
Fe2 C64 C124 C29 -124.4(2) . . . . ?
Fe2 C96 C110 C100 60.90(14) . . . . ?
Fe2 C96 C110 C107 -122.2(2) . . . . ?
Fe2 C96 C124 C64 -60.85(15) . . . . ?
Fe2 C96 C124 C29 124.1(2) . . . . ?
Fe2 C100 C110 C96 -60.32(14) . . . . ?
Fe2 C100 C110 C107 122.7(2) . . . . ?
P1 C16 C56 Fe1 -129.92(14) . . . . ?
P1 C16 C56 C28 167.79(14) . . . . ?
P4 C18 C32 Fe1 132.57(19) . . . . ?
P4 C18 C32 C4 -168.84(17) . . . . ?
P4 C18 C32 C118 -7.8(4) . . . . ?
P6 P1 C16 Fe1 -82.79(19) . . . . ?
P6 P1 C16 C8 168.85(18) . . . . ?
P6 P1 C16 C56 5.55(18) . . . . ?
P8 P4 C18 Fe1 153.13(13) . . . . ?
P8 P4 C18 C14 -118.60(16) . . . . ?
P8 P4 C18 C32 46.8(2) . . . . ?
P10 P1 C16 Fe1 162.88(14) . . . . ?
P10 P1 C16 C8 54.5(2) . . . . ?
P10 P1 C16 C56 -108.78(15) . . . . ?
Al1 O1 C30 C20 38.9(2) . . . . ?
Al1 O1 C30 C60 158.74(14) . . . . ?
Al1 O1 C30 C92 -88.7(2) . . . . ?
Al1 O4 C24 C34 -85.6(2) . . . . ?
Al1 O4 C24 C84 161.65(14) . . . . ?
Al1 O4 C24 C86 42.0(2) . . . . ?
Al1 O3 C46 C36 38.4(2) . . . . ?
Al1 O3 C46 C94 158.92(14) . . . . ?
Al1 O3 C46 C130 -87.9(2) . . . . ?
Al2 O6 C22 C1 157.28(14) . . . . ?
Al2 O6 C22 C6 -89.22(19) . . . . ?
Al2 O6 C22 C38 37.2(2) . . . . ?
Al2 O2 C76 C90 37.7(3) . . . . ?
Al2 O2 C76 C104 158.22(15) . . . . ?
Al2 O2 C76 C142 -88.1(2) . . . . ?
Al2 O5 C138 C112 38.6(3) . . . . ?
Al2 O5 C138 C77 -88.3(2) . . . . ?
Al2 O5 C138 C57 159.32(15) . . . . ?
P16 P4 C18 Fe1 -90.29(16) . . . . ?
P16 P4 C18 C14 -2.02(19) . . . . ?
P16 P4 C18 C32 163.35(18) . . . . ?
F1 Al1 O1 C30 -40.73(19) . . . . ?
F1 Al1 O4 C24 -44.63(19) . . . . ?
F1 Al1 O3 C46 -39.60(19) . . . . ?
F4 C1 C22 O6 -178.51(14) . . . . ?
F4 C1 C22 C6 67.76(18) . . . . ?
F4 C1 C22 C38 -57.30(19) . . . . ?
F4 C1 C42 F18 165.27(15) . . . . ?
F4 C1 C42 F40 48.33(19) . . . . ?
F4 C1 C42 C50 -72.83(19) . . . . ?
F6 C34 C78 F30 -58.6(2) . . . . ?
F6 C34 C78 F80 59.17(19) . . . . ?
F6 C34 C78 C136 177.88(16) . . . . ?
F8 C6 C22 O6 -175.24(14) . . . . ?
F8 C6 C22 C1 -60.40(19) . . . . ?
F8 C6 C22 C38 60.9(2) . . . . ?
F8 C6 C70 F16 -171.61(15) . . . . ?
F8 C6 C70 F58 -53.56(19) . . . . ?
F8 C6 C70 C50 65.57(19) . . . . ?
F10 Al2 O6 C22 -41.02(19) . . . . ?
F10 Al2 O2 C76 -43.9(2) . . . . ?
F10 Al2 O5 C138 -46.3(2) . . . . ?
F12 C1 C22 O6 -60.08(19) . . . . ?
F12 C1 C22 C6 -173.81(14) . . . . ?
F12 C1 C22 C38 61.13(19) . . . . ?
F12 C1 C42 F18 51.40(19) . . . . ?
F12 C1 C42 F40 -65.54(18) . . . . ?
F12 C1 C42 C50 173.30(15) . . . . ?
F14 C44 C68 F57 -0.7(3) . . . . ?
F14 C44 C68 C41 179.0(2) . . . . ?
F18 C42 C50 F24 -44.6(2) . . . . ?
F18 C42 C50 F26 -161.78(15) . . . . ?
F18 C42 C50 C70 77.61(19) . . . . ?
F20 C40 C126 F92 0.8(3) . . . . ?
F20 C40 C126 C37 -177.97(19) . . . . ?
F22 C6 C22 O6 64.06(18) . . . . ?
F22 C6 C22 C1 178.90(14) . . . . ?
F22 C6 C22 C38 -59.8(2) . . . . ?
F22 C6 C70 F16 -57.5(2) . . . . ?
F22 C6 C70 F58 60.59(19) . . . . ?
F22 C6 C70 C50 179.72(15) . . . . ?
F24 C50 C70 F16 46.0(2) . . . . ?
F24 C50 C70 F58 -70.62(19) . . . . ?
F24 C50 C70 C6 170.67(15) . . . . ?
F26 C50 C70 F16 163.20(15) . . . . ?
F26 C50 C70 F58 46.5(2) . . . . ?
F26 C50 C70 C6 -72.16(19) . . . . ?
F28 C60 C116 F54 51.5(2) . . . . ?
F28 C60 C116 F90 -65.5(2) . . . . ?
F28 C60 C116 C19 173.82(16) . . . . ?
F30 C78 C136 F13 164.70(16) . . . . ?
F30 C78 C136 F15 47.1(2) . . . . ?
F30 C78 C136 C106 -75.3(2) . . . . ?
F32 C66 C25 F79 0.6(3) . . . . ?
F32 C66 C25 C103 -176.7(2) . . . . ?
F34 C84 C106 F36 52.5(2) . . . . ?
F34 C84 C106 F88 -64.9(2) . . . . ?
F34 C84 C106 C136 174.55(16) . . . . ?
F36 C106 C136 F13 -162.76(16) . . . . ?
F36 C106 C136 F15 -45.1(2) . . . . ?
F36 C106 C136 C78 76.9(2) . . . . ?
F40 C42 C50 F24 72.20(19) . . . . ?
F40 C42 C50 F26 -45.0(2) . . . . ?
F40 C42 C50 C70 -165.63(15) . . . . ?
F42 C132 C19 F86 162.64(16) . . . . ?
F42 C132 C19 F47 44.9(2) . . . . ?
F42 C132 C19 C116 -76.7(2) . . . . ?
F44 C34 C78 F30 -172.62(15) . . . . ?
F44 C34 C78 F80 -54.83(19) . . . . ?
F44 C34 C78 C136 63.9(2) . . . . ?
F46 C88 C97 F35 1.2(3) . . . . ?
F46 C88 C97 C111 -177.1(2) . . . . ?
F48 C60 C116 F54 165.58(16) . . . . ?
F48 C60 C116 F90 48.5(2) . . . . ?
F48 C60 C116 C19 -72.1(2) . . . . ?
F50 C92 C132 F42 -57.7(2) . . . . ?
F50 C92 C132 F55 60.2(2) . . . . ?
F50 C92 C132 C19 179.09(16) . . . . ?
F54 C116 C19 F86 -160.96(17) . . . . ?
F54 C116 C19 F47 -43.5(2) . . . . ?
F54 C116 C19 C132 78.1(2) . . . . ?
F56 C84 C106 F36 166.10(15) . . . . ?
F56 C84 C106 F88 48.7(2) . . . . ?
F56 C84 C106 C136 -71.8(2) . . . . ?
F60 C77 C27 F27 -56.4(2) . . . . ?
F60 C77 C27 F73 62.4(2) . . . . ?
F60 C77 C27 C59 -179.9(2) . . . . ?
F62 C74 C83 F67 -1.4(3) . . . . ?
F62 C74 C83 C37 177.9(2) . . . . ?
F64 C122 C93 F77 0.3(3) . . . . ?
F64 C122 C93 C111 178.8(2) . . . . ?
F70 C92 C132 F42 -172.38(16) . . . . ?
F70 C92 C132 F55 -54.4(2) . . . . ?
F70 C92 C132 C19 64.5(2) . . . . ?
F72 C114 C79 F9 1.0(3) . . . . ?
F72 C114 C79 C109 -178.1(2) . . . . ?
F74 C120 C130 F38 -56.0(2) . . . . ?
F74 C120 C130 F49 -171.39(16) . . . . ?
F74 C120 C130 C46 65.0(2) . . . . ?
F74 C120 C85 F7 162.37(17) . . . . ?
F74 C120 C85 F31 45.7(2) . . . . ?
F74 C120 C85 C80 -76.0(2) . . . . ?
F76 C142 C3 F66 -57.4(2) . . . . ?
F76 C142 C3 F29 60.5(2) . . . . ?
F76 C142 C3 C89 179.58(16) . . . . ?
F78 C146 C89 F61 -161.31(17) . . . . ?
F78 C146 C89 F71 -44.4(2) . . . . ?
F78 C146 C89 C3 77.0(2) . . . . ?
F80 C78 C136 F13 48.8(2) . . . . ?
F80 C78 C136 F15 -68.8(2) . . . . ?
F80 C78 C136 C106 168.75(18) . . . . ?
F82 C91 C105 F43 0.4(4) . . . . ?
F82 C91 C105 C119 -178.5(3) . . . . ?
F84 C80 C94 F52 51.9(2) . . . . ?
F84 C80 C94 F68 165.81(16) . . . . ?
F84 C80 C94 C46 -72.4(2) . . . . ?
F84 C80 C85 F7 -159.95(17) . . . . ?
F84 C80 C85 F31 -43.5(2) . . . . ?
F84 C80 C85 C120 77.8(2) . . . . ?
O1 Al1 O4 C24 75.02(18) . . . . ?
O1 Al1 O3 C46 -160.52(17) . . . . ?
O1 C30 C60 F28 -63.2(2) . . . . ?
O1 C30 C60 F48 179.53(15) . . . . ?
O1 C30 C60 C116 58.2(2) . . . . ?
O1 C30 C92 F50 65.0(2) . . . . ?
O1 C30 C92 F70 -174.28(16) . . . . ?
O1 C30 C92 C132 -56.7(2) . . . . ?
F88 C106 C136 F13 -46.0(2) . . . . ?
F88 C106 C136 F15 71.6(2) . . . . ?
F88 C106 C136 C78 -166.34(18) . . . . ?
F90 C116 C19 F86 -44.2(2) . . . . ?
F90 C116 C19 F47 73.2(2) . . . . ?
F90 C116 C19 C132 -165.14(18) . . . . ?
F92 C126 C37 F2 0.1(3) . . . . ?
F92 C126 C37 C83 -178.1(2) . . . . ?
F23 C104 C146 F78 51.6(2) . . . . ?
F23 C104 C146 F63 -65.2(2) . . . . ?
F23 C104 C146 C89 173.68(18) . . . . ?
F3 C80 C94 F52 -65.1(2) . . . . ?
F3 C80 C94 F68 48.8(2) . . . . ?
F3 C80 C94 C46 170.63(16) . . . . ?
F3 C80 C85 F7 -43.8(2) . . . . ?
F3 C80 C85 F31 72.7(2) . . . . ?
F3 C80 C85 C120 -166.00(19) . . . . ?
F25 C142 C3 F66 -172.27(18) . . . . ?
F25 C142 C3 F29 -54.4(2) . . . . ?
F25 C142 C3 C89 64.7(2) . . . . ?
F51 C104 C146 F78 165.20(18) . . . . ?
F51 C104 C146 F63 48.4(2) . . . . ?
F51 C104 C146 C89 -72.7(2) . . . . ?
O4 Al1 O1 C30 -159.89(17) . . . . ?
O4 Al1 O3 C46 80.43(18) . . . . ?
O4 C24 C34 F6 64.83(19) . . . . ?
O4 C24 C34 F44 -174.50(15) . . . . ?
O4 C24 C34 C78 -56.20(19) . . . . ?
O4 C24 C84 F34 -62.6(2) . . . . ?
O4 C24 C84 F56 179.89(15) . . . . ?
O4 C24 C84 C106 59.4(2) . . . . ?
O4 C24 C86 C88 45.9(2) . . . . ?
O4 C24 C86 C122 -128.6(2) . . . . ?
O6 Al2 O2 C76 -163.57(18) . . . . ?
O6 Al2 O5 C138 74.31(19) . . . . ?
O6 C22 C38 C40 46.3(2) . . . . ?
O6 C22 C38 C74 -127.2(2) . . . . ?
O3 Al1 O1 C30 80.24(18) . . . . ?
O3 Al1 O4 C24 -165.17(16) . . . . ?
O3 C46 C94 F52 -62.4(2) . . . . ?
O3 C46 C94 F68 179.31(15) . . . . ?
O3 C46 C94 C80 58.8(2) . . . . ?
O3 C46 C130 F38 63.7(2) . . . . ?
O3 C46 C130 F49 -174.91(16) . . . . ?
O3 C46 C130 C120 -56.4(2) . . . . ?
O2 Al2 O6 C22 77.96(18) . . . . ?
O2 Al2 O5 C138 -166.20(18) . . . . ?
O2 C76 C90 C91 45.9(3) . . . . ?
O2 C76 C90 C47 -127.7(2) . . . . ?
O2 C76 C104 F23 -61.2(2) . . . . ?
O2 C76 C104 F51 -179.05(17) . . . . ?
O2 C76 C104 C146 60.0(2) . . . . ?
O2 C76 C142 F76 64.1(2) . . . . ?
O2 C76 C142 F25 -174.98(16) . . . . ?
O2 C76 C142 C3 -57.7(2) . . . . ?
F27 C27 C59 F11 160.3(2) . . . . ?
F27 C27 C59 F89 43.3(3) . . . . ?
F27 C27 C59 C7 -77.8(3) . . . . ?
F55 C132 C19 F86 46.2(2) . . . . ?
F55 C132 C19 F47 -71.5(2) . . . . ?
F55 C132 C19 C116 166.93(18) . . . . ?
F57 C68 C41 F5 0.9(4) . . . . ?
F57 C68 C41 C115 -179.7(2) . . . . ?
F59 C120 C130 F38 62.4(2) . . . . ?
F59 C120 C130 F49 -53.0(2) . . . . ?
F59 C120 C130 C46 -176.58(16) . . . . ?
F59 C120 C85 F7 45.8(3) . . . . ?
F59 C120 C85 F31 -70.9(2) . . . . ?
F59 C120 C85 C80 167.40(19) . . . . ?
F61 C89 C3 F66 163.69(18) . . . . ?
F61 C89 C3 F29 47.1(2) . . . . ?
F61 C89 C3 C142 -71.4(2) . . . . ?
F63 C146 C89 F61 -44.9(2) . . . . ?
F63 C146 C89 F71 72.0(2) . . . . ?
F63 C146 C89 C3 -166.63(18) . . . . ?
F2 C37 C83 F67 0.7(3) . . . . ?
F2 C37 C83 C74 -178.7(2) . . . . ?
F65 C98 C95 F19 -1.7(3) . . . . ?
F65 C98 C95 C103 177.9(2) . . . . ?
F33 C144 C115 F21 -2.1(4) . . . . ?
F33 C144 C115 C41 177.8(2) . . . . ?
F17 C77 C27 F27 -171.27(18) . . . . ?
F17 C77 C27 F73 -52.4(2) . . . . ?
F17 C77 C27 C59 65.3(3) . . . . ?
F69 C7 C57 F53 51.6(2) . . . . ?
F69 C7 C57 F39 165.19(18) . . . . ?
F69 C7 C57 C138 -72.2(3) . . . . ?
F69 C7 C59 F11 -159.7(2) . . . . ?
F69 C7 C59 F89 -42.7(3) . . . . ?
F69 C7 C59 C27 78.5(3) . . . . ?
O5 Al2 O6 C22 -161.37(17) . . . . ?
O5 Al2 O2 C76 76.5(2) . . . . ?
O5 C138 C77 F60 65.8(2) . . . . ?
O5 C138 C77 F17 -173.23(18) . . . . ?
O5 C138 C77 C27 -54.6(2) . . . . ?
O5 C138 C57 F53 -62.7(2) . . . . ?
O5 C138 C57 F39 -179.59(17) . . . . ?
O5 C138 C57 C7 58.4(2) . . . . ?
F35 C97 C111 F85 1.1(4) . . . . ?
F35 C97 C111 C93 -178.2(2) . . . . ?
F71 C89 C3 F66 46.5(2) . . . . ?
F71 C89 C3 F29 -70.1(2) . . . . ?
F71 C89 C3 C142 171.40(17) . . . . ?
F9 C79 C109 F41 1.1(4) . . . . ?
F9 C79 C109 C99 179.8(2) . . . . ?
F73 C27 C59 F11 44.2(3) . . . . ?
F73 C27 C59 F89 -72.8(3) . . . . ?
F73 C27 C59 C7 166.1(3) . . . . ?
F37 C81 C99 F87 -0.6(4) . . . . ?
F37 C81 C99 C109 179.4(2) . . . . ?
F75 C47 C117 F45 -2.3(4) . . . . ?
F75 C47 C117 C119 176.7(3) . . . . ?
F19 C95 C103 F81 3.3(4) . . . . ?
F19 C95 C103 C25 -178.4(2) . . . . ?
F77 C93 C111 F85 -1.5(4) . . . . ?
F77 C93 C111 C97 177.8(2) . . . . ?
F79 C25 C103 F81 -0.6(4) . . . . ?
F79 C25 C103 C95 -178.9(2) . . . . ?
F5 C41 C115 F21 0.1(4) . . . . ?
F5 C41 C115 C144 -179.8(2) . . . . ?
F83 C7 C57 F53 -65.8(3) . . . . ?
F83 C7 C57 F39 47.8(3) . . . . ?
F83 C7 C57 C138 170.4(2) . . . . ?
F83 C7 C59 F11 -43.1(4) . . . . ?
F83 C7 C59 F89 73.9(3) . . . . ?
F83 C7 C59 C27 -164.9(3) . . . . ?
F43 C105 C119 F91 -0.6(5) . . . . ?
F43 C105 C119 C117 -179.6(3) . . . . ?
F87 C99 C109 F41 0.2(4) . . . . ?
F87 C99 C109 C79 -178.5(2) . . . . ?
F45 C117 C119 F91 2.4(5) . . . . ?
F45 C117 C119 C105 -178.7(3) . . . . ?
C1 C22 C38 C40 -73.0(2) . . . . ?
C1 C22 C38 C74 113.5(2) . . . . ?
C1 C42 C50 F24 -166.95(15) . . . . ?
C1 C42 C50 F26 75.8(2) . . . . ?
C1 C42 C50 C70 -44.8(2) . . . . ?
C4 C10 C14 Fe1 -58.57(14) . . . . ?
C4 C10 C14 C18 1.7(2) . . . . ?
C4 C10 C52 C43 152.9(2) . . . . ?
C4 C10 C52 C11 -88.2(3) . . . . ?
C4 C10 C52 C49 29.7(3) . . . . ?
C4 C32 C118 C108 -155.9(2) . . . . ?
C4 C32 C118 C5 82.9(2) . . . . ?
C4 C32 C118 C21 -33.3(3) . . . . ?
C6 C22 C38 C40 167.55(17) . . . . ?
C6 C22 C38 C74 -5.9(3) . . . . ?
C8 C12 C28 Fe1 -60.67(16) . . . . ?
C8 C12 C28 C56 -2.9(2) . . . . ?
C8 C12 C28 C82 163.6(2) . . . . ?
C8 C16 C56 Fe1 63.02(14) . . . . ?
C8 C16 C56 C28 0.7(2) . . . . ?
C10 C4 C32 Fe1 60.88(15) . . . . ?
C10 C4 C32 C18 3.5(2) . . . . ?
C10 C4 C32 C118 -159.88(19) . . . . ?
C10 C14 C18 Fe1 -62.39(14) . . . . ?
C10 C14 C18 P4 168.96(14) . . . . ?
C10 C14 C18 C32 0.4(2) . . . . ?
C12 C8 C16 Fe1 58.40(15) . . . . ?
C12 C8 C16 P1 -167.11(17) . . . . ?
C12 C8 C16 C56 -2.4(2) . . . . ?
C12 C8 C26 C102 -158.2(2) . . . . ?
C12 C8 C26 C134 -35.0(3) . . . . ?
C12 C8 C26 C39 81.2(2) . . . . ?
C12 C28 C56 Fe1 -58.92(14) . . . . ?
C12 C28 C56 C16 1.3(2) . . . . ?
C12 C28 C82 C101 -76.9(3) . . . . ?
C12 C28 C82 C13 41.5(3) . . . . ?
C12 C28 C82 C53 164.8(2) . . . . ?
C14 C10 C52 C43 -42.9(3) . . . . ?
C14 C10 C52 C11 75.9(3) . . . . ?
C14 C10 C52 C49 -166.1(2) . . . . ?
C14 C18 C32 Fe1 -60.90(14) . . . . ?
C14 C18 C32 C4 -2.3(2) . . . . ?
C14 C18 C32 C118 158.7(2) . . . . ?
C16 C8 C12 Fe1 -56.96(14) . . . . ?
C16 C8 C12 C28 3.3(2) . . . . ?
C16 C8 C26 C102 43.0(3) . . . . ?
C16 C8 C26 C134 166.3(2) . . . . ?
C16 C8 C26 C39 -77.6(3) . . . . ?
C18 C32 C118 C108 45.6(3) . . . . ?
C18 C32 C118 C5 -75.5(3) . . . . ?
C18 C32 C118 C21 168.2(2) . . . . ?
C20 C30 C60 F28 58.5(2) . . . . ?
C20 C30 C60 F48 -58.8(2) . . . . ?
C20 C30 C60 C116 179.91(16) . . . . ?
C20 C30 C92 F50 -59.4(2) . . . . ?
C20 C30 C92 F70 61.3(2) . . . . ?
C20 C30 C92 C132 178.97(16) . . . . ?
C20 C44 C68 F57 179.1(2) . . . . ?
C20 C44 C68 C41 -1.2(4) . . . . ?
C20 C144 C115 F21 178.3(2) . . . . ?
C20 C144 C115 C41 -1.8(4) . . . . ?
C22 C1 C42 F18 -72.8(2) . . . . ?
C22 C1 C42 F40 170.30(15) . . . . ?
C22 C1 C42 C50 49.1(2) . . . . ?
C22 C6 C70 F16 65.3(2) . . . . ?
C22 C6 C70 F58 -176.62(15) . . . . ?
C22 C6 C70 C50 -57.5(2) . . . . ?
C22 C38 C40 F20 2.9(3) . . . . ?
C22 C38 C40 C126 -174.56(18) . . . . ?
C22 C38 C74 F62 -3.7(3) . . . . ?
C22 C38 C74 C83 174.3(2) . . . . ?
C24 C34 C78 F30 63.9(2) . . . . ?
C24 C34 C78 F80 -178.32(15) . . . . ?
C24 C34 C78 C136 -59.6(2) . . . . ?
C24 C84 C106 F36 -72.5(2) . . . . ?
C24 C84 C106 F88 170.15(16) . . . . ?
C24 C84 C106 C136 49.6(2) . . . . ?
C24 C86 C88 F46 1.5(3) . . . . ?
C24 C86 C88 C97 -176.34(19) . . . . ?
C24 C86 C122 F64 -3.1(3) . . . . ?
C24 C86 C122 C93 175.2(2) . . . . ?
C26 C8 C12 Fe1 139.7(2) . . . . ?
C26 C8 C12 C28 -160.0(2) . . . . ?
C26 C8 C16 Fe1 -140.2(2) . . . . ?
C26 C8 C16 P1 -5.7(4) . . . . ?
C26 C8 C16 C56 159.0(2) . . . . ?
C30 C20 C44 F14 3.7(3) . . . . ?
C30 C20 C44 C68 -176.1(2) . . . . ?
C30 C20 C144 F33 -2.4(4) . . . . ?
C30 C20 C144 C115 177.2(2) . . . . ?
C30 C60 C116 F54 -72.4(2) . . . . ?
C30 C60 C116 F90 170.53(16) . . . . ?
C30 C60 C116 C19 49.9(2) . . . . ?
C30 C92 C132 F42 64.5(2) . . . . ?
C30 C92 C132 F55 -177.55(16) . . . . ?
C30 C92 C132 C19 -58.7(2) . . . . ?
C32 C4 C10 Fe1 -61.00(15) . . . . ?
C32 C4 C10 C14 -3.3(2) . . . . ?
C32 C4 C10 C52 163.76(18) . . . . ?
C34 C24 C84 F34 -175.88(16) . . . . ?
C34 C24 C84 F56 66.6(2) . . . . ?
C34 C24 C84 C106 -53.8(2) . . . . ?
C34 C24 C86 C88 167.85(17) . . . . ?
C34 C24 C86 C122 -6.6(3) . . . . ?
C34 C78 C136 F13 -69.6(2) . . . . ?
C34 C78 C136 F15 172.82(16) . . . . ?
C34 C78 C136 C106 50.4(2) . . . . ?
C36 C46 C94 F52 58.9(2) . . . . ?
C36 C46 C94 F68 -59.4(2) . . . . ?
C36 C46 C94 C80 -179.92(16) . . . . ?
C36 C46 C130 F38 -59.8(2) . . . . ?
C36 C46 C130 F49 61.5(2) . . . . ?
C36 C46 C130 C120 -179.95(16) . . . . ?
C36 C66 C25 F79 177.2(2) . . . . ?
C36 C66 C25 C103 0.0(4) . . . . ?
C36 C98 C95 F19 179.7(2) . . . . ?
C36 C98 C95 C103 -0.7(4) . . . . ?
C38 C40 C126 F92 178.42(18) . . . . ?
C38 C40 C126 C37 -0.4(3) . . . . ?
C38 C74 C83 F67 -179.5(2) . . . . ?
C38 C74 C83 C37 -0.2(3) . . . . ?
C40 C38 C74 F62 -177.45(18) . . . . ?
C40 C38 C74 C83 0.5(3) . . . . ?
C40 C126 C37 F2 178.9(2) . . . . ?
C40 C126 C37 C83 0.7(3) . . . . ?
C42 C1 C22 O6 60.7(2) . . . . ?
C42 C1 C22 C6 -52.99(19) . . . . ?
C42 C1 C22 C38 -178.04(15) . . . . ?
C42 C50 C70 F16 -76.26(19) . . . . ?
C42 C50 C70 F58 167.10(15) . . . . ?
C42 C50 C70 C6 48.4(2) . . . . ?
C44 C20 C30 O1 43.4(2) . . . . ?
C44 C20 C30 C60 -76.9(2) . . . . ?
C44 C20 C30 C92 164.54(18) . . . . ?
C44 C20 C144 F33 -178.3(2) . . . . ?
C44 C20 C144 C115 1.2(3) . . . . ?
C44 C68 C41 F5 -178.8(2) . . . . ?
C44 C68 C41 C115 0.6(4) . . . . ?
C46 C36 C66 F32 4.0(3) . . . . ?
C46 C36 C66 C25 -172.4(2) . . . . ?
C46 C36 C98 F65 -6.3(3) . . . . ?
C46 C36 C98 C95 172.1(2) . . . . ?
C48 C54 C72 Fe3 -60.77(13) . . . . ?
C48 C54 C72 C62 -0.2(2) . . . . ?
C48 C54 C72 C148 176.44(19) . . . . ?
C48 C58 C62 Fe3 60.14(13) . . . . ?
C48 C58 C62 C72 -0.4(2) . . . . ?
C48 C58 C62 C23 -175.64(19) . . . . ?
C52 C10 C14 Fe1 134.9(2) . . . . ?
C52 C10 C14 C18 -164.82(19) . . . . ?
C54 C48 C58 Fe3 60.66(13) . . . . ?
C54 C48 C58 C62 0.4(2) . . . . ?
C54 C48 C58 C140 -173.80(19) . . . . ?
C56 C28 C82 C101 86.5(3) . . . . ?
C56 C28 C82 C13 -155.1(2) . . . . ?
C56 C28 C82 C53 -31.8(3) . . . . ?
C58 C48 C54 Fe3 -61.06(13) . . . . ?
C58 C48 C54 C72 -0.1(2) . . . . ?
C58 C48 C54 C87 176.58(19) . . . . ?
C58 C62 C72 Fe3 60.64(13) . . . . ?
C58 C62 C72 C54 0.4(2) . . . . ?
C58 C62 C72 C148 -176.25(19) . . . . ?
C60 C30 C92 F50 -179.65(16) . . . . ?
C60 C30 C92 F70 -58.9(2) . . . . ?
C60 C30 C92 C132 58.7(2) . . . . ?
C60 C116 C19 F86 76.5(2) . . . . ?
C60 C116 C19 F47 -166.08(16) . . . . ?
C60 C116 C19 C132 -44.5(2) . . . . ?
C64 C100 C110 Fe2 59.93(14) . . . . ?
C64 C100 C110 C96 -0.4(2) . . . . ?
C64 C100 C110 C107 -177.3(2) . . . . ?
C66 C36 C46 O3 44.8(2) . . . . ?
C66 C36 C46 C94 -74.6(2) . . . . ?
C66 C36 C46 C130 165.81(17) . . . . ?
C66 C36 C98 F65 -179.37(19) . . . . ?
C66 C36 C98 C95 -0.9(3) . . . . ?
C66 C25 C103 F81 176.6(2) . . . . ?
C66 C25 C103 C95 -1.7(4) . . . . ?
C68 C41 C115 F21 -179.3(3) . . . . ?
C68 C41 C115 C144 0.8(4) . . . . ?
C70 C6 C22 O6 -57.5(2) . . . . ?
C70 C6 C22 C1 57.36(19) . . . . ?
C70 C6 C22 C38 178.67(15) . . . . ?
C74 C38 C40 F20 177.20(17) . . . . ?
C74 C38 C40 C126 -0.2(3) . . . . ?
C76 C90 C91 F82 3.8(3) . . . . ?
C76 C90 C91 C105 -173.4(2) . . . . ?
C76 C90 C47 F75 -4.5(4) . . . . ?
C76 C90 C47 C117 174.6(2) . . . . ?
C76 C104 C146 F78 -72.7(2) . . . . ?
C76 C104 C146 F63 170.50(17) . . . . ?
C76 C104 C146 C89 49.4(2) . . . . ?
C76 C142 C3 F66 64.9(3) . . . . ?
C76 C142 C3 F29 -177.22(18) . . . . ?
C76 C142 C3 C89 -58.1(2) . . . . ?
C82 C28 C56 Fe1 135.2(2) . . . . ?
C82 C28 C56 C16 -164.6(2) . . . . ?
C84 C24 C34 F6 179.53(15) . . . . ?
C84 C24 C34 F44 -59.8(2) . . . . ?
C84 C24 C34 C78 58.50(19) . . . . ?
C84 C24 C86 C88 -73.5(2) . . . . ?
C84 C24 C86 C122 112.1(2) . . . . ?
C84 C106 C136 F13 74.9(2) . . . . ?
C84 C106 C136 F15 -167.52(17) . . . . ?
C84 C106 C136 C78 -45.4(2) . . . . ?
C86 C24 C34 F6 -60.0(2) . . . . ?
C86 C24 C34 F44 60.7(2) . . . . ?
C86 C24 C34 C78 179.01(15) . . . . ?
C86 C24 C84 F34 58.8(2) . . . . ?
C86 C24 C84 F56 -58.7(2) . . . . ?
C86 C24 C84 C106 -179.18(16) . . . . ?
C86 C88 C97 F35 179.18(19) . . . . ?
C86 C88 C97 C111 0.8(3) . . . . ?
C86 C122 C93 F77 -178.2(2) . . . . ?
C86 C122 C93 C111 0.4(4) . . . . ?
C88 C86 C122 F64 -177.78(18) . . . . ?
C88 C86 C122 C93 0.5(3) . . . . ?
C88 C97 C111 F85 179.4(2) . . . . ?
C88 C97 C111 C93 0.2(4) . . . . ?
C90 C76 C104 F23 60.6(2) . . . . ?
C90 C76 C104 F51 -57.3(2) . . . . ?
C90 C76 C104 C146 -178.26(18) . . . . ?
C90 C76 C142 F76 -59.3(2) . . . . ?
C90 C76 C142 F25 61.6(2) . . . . ?
C90 C76 C142 C3 178.91(18) . . . . ?
C90 C91 C105 F43 177.8(2) . . . . ?
C90 C91 C105 C119 -1.1(4) . . . . ?
C90 C47 C117 F45 178.5(2) . . . . ?
C90 C47 C117 C119 -2.5(4) . . . . ?
C92 C30 C60 F28 -175.79(16) . . . . ?
C92 C30 C60 F48 66.9(2) . . . . ?
C92 C30 C60 C116 -54.4(2) . . . . ?
C92 C132 C19 F86 -71.9(2) . . . . ?
C92 C132 C19 F47 170.38(17) . . . . ?
C92 C132 C19 C116 48.8(2) . . . . ?
C94 C46 C130 F38 178.39(16) . . . . ?
C94 C46 C130 F49 -60.3(2) . . . . ?
C94 C46 C130 C120 58.3(2) . . . . ?
C94 C80 C85 F7 76.7(2) . . . . ?
C94 C80 C85 F31 -166.81(17) . . . . ?
C94 C80 C85 C120 -45.5(3) . . . . ?
C98 C36 C46 O3 -128.0(2) . . . . ?
C98 C36 C46 C94 112.7(2) . . . . ?
C98 C36 C46 C130 -7.0(3) . . . . ?
C98 C36 C66 F32 177.70(18) . . . . ?
C98 C36 C66 C25 1.3(3) . . . . ?
C98 C95 C103 F81 -176.2(2) . . . . ?
C98 C95 C103 C25 2.0(4) . . . . ?
C100 C64 C124 Fe2 -61.04(14) . . . . ?
C100 C64 C124 C96 -0.5(2) . . . . ?
C100 C64 C124 C29 174.5(2) . . . . ?
C104 C76 C90 C91 -74.3(2) . . . . ?
C104 C76 C90 C47 112.1(2) . . . . ?
C104 C76 C142 F76 179.59(16) . . . . ?
C104 C76 C142 F25 -59.5(2) . . . . ?
C104 C76 C142 C3 57.8(2) . . . . ?
C104 C146 C89 F61 76.2(2) . . . . ?
C104 C146 C89 F71 -166.87(18) . . . . ?
C104 C146 C89 C3 -45.5(3) . . . . ?
C110 C96 C124 Fe2 61.06(15) . . . . ?
C110 C96 C124 C64 0.2(2) . . . . ?
C110 C96 C124 C29 -174.8(2) . . . . ?
C112 C114 C79 F9 178.6(2) . . . . ?
C112 C114 C79 C109 -0.5(3) . . . . ?
C112 C138 C77 F60 -58.7(2) . . . . ?
C112 C138 C77 F17 62.3(2) . . . . ?
C112 C138 C77 C27 -179.10(18) . . . . ?
C112 C138 C57 F53 59.1(3) . . . . ?
C112 C138 C57 F39 -57.8(2) . . . . ?
C112 C138 C57 C7 -179.8(2) . . . . ?
C112 C81 C99 F87 179.8(2) . . . . ?
C112 C81 C99 C109 -0.2(4) . . . . ?
C114 C112 C138 O5 44.2(2) . . . . ?
C114 C112 C138 C77 165.94(18) . . . . ?
C114 C112 C138 C57 -75.2(2) . . . . ?
C114 C112 C81 F37 179.1(2) . . . . ?
C114 C112 C81 C99 -1.3(3) . . . . ?
C114 C79 C109 F41 -179.8(2) . . . . ?
C114 C79 C109 C99 -1.1(4) . . . . ?
C122 C86 C88 F46 176.66(17) . . . . ?
C122 C86 C88 C97 -1.2(3) . . . . ?
C122 C93 C111 F85 180.0(2) . . . . ?
C122 C93 C111 C97 -0.8(4) . . . . ?
C124 C64 C100 Fe2 60.66(15) . . . . ?
C124 C64 C100 C110 0.5(2) . . . . ?
C124 C64 C100 C55 -176.2(2) . . . . ?
C124 C96 C110 Fe2 -60.79(15) . . . . ?
C124 C96 C110 C100 0.1(2) . . . . ?
C124 C96 C110 C107 177.1(2) . . . . ?
C126 C37 C83 F67 178.9(2) . . . . ?
C126 C37 C83 C74 -0.5(3) . . . . ?
C128 P1 C16 Fe1 36.5(2) . . . . ?
C128 P1 C16 C8 -71.8(2) . . . . ?
C128 P1 C16 C56 124.85(16) . . . . ?
C130 C46 C94 F52 -175.83(16) . . . . ?
C130 C46 C94 F68 65.9(2) . . . . ?
C130 C46 C94 C80 -54.6(2) . . . . ?
C130 C120 C85 F7 -72.9(2) . . . . ?
C130 C120 C85 F31 170.41(18) . . . . ?
C130 C120 C85 C80 48.7(3) . . . . ?
C138 C112 C114 F72 5.4(3) . . . . ?
C138 C112 C114 C79 -172.09(19) . . . . ?
C138 C112 C81 F37 -7.8(4) . . . . ?
C138 C112 C81 C99 171.8(2) . . . . ?
C138 C77 C27 F27 65.0(2) . . . . ?
C138 C77 C27 F73 -176.21(17) . . . . ?
C138 C77 C27 C59 -58.5(3) . . . . ?
C140 C58 C62 Fe3 -125.6(2) . . . . ?
C140 C58 C62 C72 173.81(18) . . . . ?
C140 C58 C62 C23 -1.4(3) . . . . ?
C142 C76 C90 C91 166.4(2) . . . . ?
C142 C76 C90 C47 -7.3(3) . . . . ?
C142 C76 C104 F23 -174.64(16) . . . . ?
C142 C76 C104 F51 67.5(2) . . . . ?
C142 C76 C104 C146 -53.5(2) . . . . ?
C144 C20 C30 O1 -132.4(2) . . . . ?
C144 C20 C30 C60 107.3(2) . . . . ?
C144 C20 C30 C92 -11.2(3) . . . . ?
C144 C20 C44 F14 -179.93(19) . . . . ?
C144 C20 C44 C68 0.2(3) . . . . ?
C146 C89 C3 F66 -75.3(2) . . . . ?
C146 C89 C3 F29 168.13(18) . . . . ?
C146 C89 C3 C142 49.6(2) . . . . ?
C75 P4 C18 Fe1 29.4(2) . . . . ?
C75 P4 C18 C14 117.63(17) . . . . ?
C75 P4 C18 C32 -77.0(2) . . . . ?
C77 C138 C57 F53 -175.9(2) . . . . ?
C77 C138 C57 F39 67.2(2) . . . . ?
C77 C138 C57 C7 -54.8(3) . . . . ?
C77 C27 C59 F11 -73.7(3) . . . . ?
C77 C27 C59 F89 169.3(2) . . . . ?
C77 C27 C59 C7 48.2(4) . . . . ?
C81 C112 C114 F72 179.12(19) . . . . ?
C81 C112 C114 C79 1.6(3) . . . . ?
C81 C112 C138 O5 -128.6(2) . . . . ?
C81 C112 C138 C77 -6.9(3) . . . . ?
C81 C112 C138 C57 111.9(2) . . . . ?
C81 C99 C109 F41 -179.9(2) . . . . ?
C81 C99 C109 C79 1.4(4) . . . . ?
C85 C80 C94 F52 174.62(16) . . . . ?
C85 C80 C94 F68 -71.5(2) . . . . ?
C85 C80 C94 C46 50.3(2) . . . . ?
C85 C120 C130 F38 -178.62(17) . . . . ?
C85 C120 C130 F49 66.0(2) . . . . ?
C85 C120 C130 C46 -57.6(2) . . . . ?
C87 C54 C72 Fe3 122.5(2) . . . . ?
C87 C54 C72 C62 -176.86(19) . . . . ?
C87 C54 C72 C148 -0.3(3) . . . . ?
C45 C48 C54 Fe3 123.7(2) . . . . ?
C45 C48 C54 C72 -175.34(19) . . . . ?
C45 C48 C54 C87 1.4(3) . . . . ?
C45 C48 C58 Fe3 -124.2(2) . . . . ?
C45 C48 C58 C62 175.49(19) . . . . ?
C45 C48 C58 C140 1.3(3) . . . . ?
C91 C90 C47 F75 -178.3(2) . . . . ?
C91 C90 C47 C117 0.8(4) . . . . ?
C91 C105 C119 F91 178.3(3) . . . . ?
C91 C105 C119 C117 -0.6(5) . . . . ?
C23 C62 C72 Fe3 -124.2(2) . . . . ?
C23 C62 C72 C54 175.49(19) . . . . ?
C23 C62 C72 C148 -1.1(3) . . . . ?
C47 C90 C91 F82 178.2(2) . . . . ?
C47 C90 C91 C105 1.0(4) . . . . ?
C47 C117 C119 F91 -176.6(3) . . . . ?
C47 C117 C119 C105 2.4(5) . . . . ?
C51 C64 C100 Fe2 -124.7(2) . . . . ?
C51 C64 C100 C110 175.2(2) . . . . ?
C51 C64 C100 C55 -1.5(3) . . . . ?
C51 C64 C124 Fe2 124.3(2) . . . . ?
C51 C64 C124 C96 -175.1(2) . . . . ?
C51 C64 C124 C29 -0.1(4) . . . . ?
C55 C100 C110 Fe2 -123.4(2) . . . . ?
C55 C100 C110 C96 176.3(2) . . . . ?
C55 C100 C110 C107 -0.7(4) . . . . ?
C113 C96 C110 Fe2 122.3(2) . . . . ?
C113 C96 C110 C100 -176.8(2) . . . . ?
C113 C96 C110 C107 0.1(4) . . . . ?
C113 C96 C124 Fe2 -122.0(2) . . . . ?
C113 C96 C124 C64 177.1(2) . . . . ?
C113 C96 C124 C29 2.1(4) . . . . ?
C57 C138 C77 F60 179.92(19) . . . . ?
C57 C138 C77 F17 -59.1(3) . . . . ?
C57 C138 C77 C27 59.5(2) . . . . ?
C57 C7 C59 F11 77.6(3) . . . . ?
C57 C7 C59 F89 -165.3(2) . . . . ?
C57 C7 C59 C27 -44.2(4) . . . . ?
C59 C7 C57 F53 173.5(2) . . . . ?
C59 C7 C57 F39 -72.9(3) . . . . ?
C59 C7 C57 C138 49.7(3) . . . . ?
P5 C139 C35 Fe1 -131(3) . . . . ?
P5 C139 C35 C131 4(5) . . . . ?
P5 C139 C35 C141 165(4) . . . . ?
P11 P5 C139 Fe1 -149.2(18) . . . . ?
P11 P5 C139 C69 126.4(18) . . . . ?
P11 P5 C139 C35 -37(4) . . . . ?
P3 P5 C139 Fe1 92(2) . . . . ?
P3 P5 C139 C69 7(2) . . . . ?
P3 P5 C139 C35 -156(3) . . . . ?
C15 P5 C139 Fe1 -30(3) . . . . ?
C15 P5 C139 C69 -114(2) . . . . ?
C15 P5 C139 C35 82(4) . . . . ?
P15 C73 C147 Fe1 129(3) . . . . ?
P15 C73 C147 C143 -167(3) . . . . ?
P2 P15 C73 Fe1 90(2) . . . . ?
P2 P15 C73 C145 -165(3) . . . . ?
P2 P15 C73 C147 5(3) . . . . ?
P17 P15 C73 Fe1 -154.0(18) . . . . ?
P17 P15 C73 C145 -49(4) . . . . ?
P17 P15 C73 C147 121(2) . . . . ?
C121 P15 C73 Fe1 -32(3) . . . . ?
C121 P15 C73 C145 73(5) . . . . ?
C121 P15 C73 C147 -117(3) . . . . ?
C61 C145 C73 Fe1 139(3) . . . . ?
C61 C145 C73 P15 9(6) . . . . ?
C61 C145 C73 C147 -161(3) . . . . ?
C123 C31 C143 Fe1 39(4) . . . . ?
C123 C31 C143 C9 -72(4) . . . . ?
C123 C31 C143 C147 125(3) . . . . ?
C31 C143 C9 Fe1 141(3) . . . . ?
C31 C143 C9 C145 -162(4) . . . . ?
C31 C143 C147 Fe1 -137(3) . . . . ?
C31 C143 C147 C73 162(3) . . . . ?
C125 C31 C143 Fe1 -84(4) . . . . ?
C125 C31 C143 C9 165(3) . . . . ?
C125 C31 C143 C147 2(4) . . . . ?
C63 C31 C143 Fe1 155(3) . . . . ?
C63 C31 C143 C9 44(4) . . . . ?
C63 C31 C143 C147 -120(3) . . . . ?
C127 C61 C145 Fe1 63(4) . . . . ?
C127 C61 C145 C9 162(3) . . . . ?
C127 C61 C145 C73 -44(4) . . . . ?
C2 C61 C145 Fe1 -175(3) . . . . ?
C2 C61 C145 C9 -76(3) . . . . ?
C2 C61 C145 C73 78(4) . . . . ?
C129 C61 C145 Fe1 -59(4) . . . . ?
C129 C61 C145 C9 40(3) . . . . ?
C129 C61 C145 C73 -166(3) . . . . ?
C131 C35 C141 Fe1 -137(3) . . . . ?
C131 C35 C141 C71 157(4) . . . . ?
C33 C65 C71 Fe1 -62(4) . . . . ?
C33 C65 C71 C69 32(4) . . . . ?
C33 C65 C71 C141 -162(4) . . . . ?
C133 C65 C71 Fe1 60(4) . . . . ?
C133 C65 C71 C69 155(3) . . . . ?
C133 C65 C71 C141 -39(5) . . . . ?
C67 C65 C71 Fe1 174(3) . . . . ?
C67 C65 C71 C69 -91(3) . . . . ?
C67 C65 C71 C141 74(4) . . . . ?
C135 C131 C35 Fe1 180(3) . . . . ?
C135 C131 C35 C139 80(3) . . . . ?
C135 C131 C35 C141 -78(4) . . . . ?
C17 C131 C35 Fe1 -61(4) . . . . ?
C17 C131 C35 C139 -161(3) . . . . ?
C17 C131 C35 C141 41(4) . . . . ?
C137 C131 C35 Fe1 57(4) . . . . ?
C137 C131 C35 C139 -43(4) . . . . ?
C137 C131 C35 C141 159(3) . . . . ?
C69 C139 C35 Fe1 65.0(15) . . . . ?
C69 C139 C35 C131 -159(3) . . . . ?
C69 C139 C35 C141 2(2) . . . . ?
C139 C69 C71 Fe1 -59.7(16) . . . . ?
C139 C69 C71 C65 165(3) . . . . ?
C139 C69 C71 C141 -3(3) . . . . ?
C139 C35 C141 Fe1 62.2(15) . . . . ?
C139 C35 C141 C71 -4(4) . . . . ?
C35 C141 C71 Fe1 62(3) . . . . ?
C35 C141 C71 C65 -164(4) . . . . ?
C35 C141 C71 C69 4(4) . . . . ?
C71 C69 C139 Fe1 63.6(19) . . . . ?
C71 C69 C139 P5 -169(3) . . . . ?
C71 C69 C139 C35 1(2) . . . . ?
C143 C9 C145 Fe1 -61.2(15) . . . . ?
C143 C9 C145 C61 160(3) . . . . ?
C143 C9 C145 C73 1.5(19) . . . . ?
C9 C143 C147 Fe1 55.6(17) . . . . ?
C9 C143 C147 C73 -5(3) . . . . ?
C9 C145 C73 Fe1 -64.5(17) . . . . ?
C9 C145 C73 P15 166(4) . . . . ?
C9 C145 C73 C147 -5(3) . . . . ?
C145 C73 C147 Fe1 -58(2) . . . . ?
C145 C73 C147 C143 6(4) . . . . ?
C147 C143 C9 Fe1 -54.8(18) . . . . ?
C147 C143 C9 C145 2.0(19) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 232 electrons were 
found in a volume of 1566Å³ in 5 voids per unit cell. 
This is consistent with the presence of 
1[C6H4F2] per formula unit 
which account for 232 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.019 0.077 0.818 33.2 0.0 ?
2 0.101 0.275 0.306 24.0 0.0 ?
3 0.000 0.500 0.500 615.2 116.2 '2 C6H4F2'
4 -0.101 0.725 0.694 24.0 0.0 ?
5 -0.019 0.923 0.182 33.2 0.0 ?
6 0.500 0.000 0.000 615.2 115.9 '2 C6H4F2'
7 0.189 0.644 0.755 8.0 0.0 ?
8 0.233 0.379 0.309 18.7 0.2 ?
9 0.267 0.879 0.191 18.7 0.0 ?
10 0.311 0.144 0.745 8.0 0.0 ?
11 0.399 0.775 0.194 24.0 0.0 ?
12 0.481 0.577 0.682 33.2 0.0 ?
13 0.519 0.423 0.318 33.2 0.0 ?
14 0.601 0.225 0.806 24.0 0.0 ?
15 0.689 0.856 0.255 8.0 0.0 ?
16 0.733 0.121 0.809 18.7 0.2 ?
17 0.767 0.621 0.691 18.7 0.0 ?
18 0.811 0.356 0.245 8.0 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
;
