# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_feajva
_database_code_depnum_ccdc_archive 'CCDC 2184650'
loop_
_audit_author_name
_audit_author_address
'Stephen P. Argent'
;University of Nottingham
United Kingdom
;
_audit_update_record             
;
2022-07-07 deposited with the CCDC.	2022-11-08 downloaded from the CCDC.
;
_nottingham_internal_coll_name   FEAJVA
_nottingham_internal_coll_number 15766
_nottingham_internal_coll_client AJV/DLK
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'ofand \w scans'
_nottingham_internal_coll_frame_time 'degrees,, 20.00, 80.00'
_nottingham_internal_coll_frame_width 'in, 1.00'
_nottingham_internal_coll_user   pcxav1
_nottingham_internal_coll_date   11/03/2016
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'XtalLAB PRO, A00000876'
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 14/03/2016
_nottingham_internal_process_user pcxav1
_nottingham_internal_solution_date 02/06/2016
_nottingham_internal_solution_user pcxav1
_nottingham_internal_refinement_date 24/06/2016
_nottingham_internal_refinement_user 'pcxav1 PCXHRS pczlt pczspa'
_nottingham_internal_self_archive_date 24/06/2016
_nottingham_internal_self_validation_date 24/06/2016
_nottingham_internal_self_validation_user 'pcxav1 PCXHRS'
_nottingham_internal_validation_date 22/06/2022
_nottingham_internal_validation_user pczspa
_nottingham_internal_archive_date 22/06/2022
_refine_special_details          
'The crystal was intergrated as a non-merohedral twin. The structure was solved and refined against the hklf4 file. Refinement against the hklf5 file resulted in increased R1 and wR2 values and so was not used. Data used in the refinement was truncated to the diffraction limit of 0.95 %A. Enhanced rigid bond and similarity restraints were applied to the thermal parameters of all non-hydrogen atoms (RIGU, SIMU). The anisotropic displacement parameter of carbon atom C50B was restrained to be more isotropic (ISOR). One of the tert butyl moieties (C50-C52) is disordered over two orientations. The occupancies of the disordered atoms were refined competitively and then converged to a ratio of 0.85(1):0.15(1). The chemically equivalent C-C 1,2-distances of the tert butyl moiety (C50-C52) were restrained to be similar (SADI). One of the flanking aryl moieties on the m-terphenyl ligand (C15-C22) was disordered over two positions. The occupancies of the disordered atoms were refined competitively and then converged to a ratio of 0.69:0.31. The chemically equivalent C-C 1,2-distances of this flanking aryl ring (C15-C22) were restrained to be approximately equal (SADI).'
_vrf_THETM01_feajva              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE:
 The non-merohedrally twinned crystal diffracted
 weakly with a diffraction resolution limit of
 0.95 %A, hence, the data used in the refinement
 was truncated to this resolution.
;
_audit_creation_date             2022-06-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H58 Fe'
_chemical_formula_sum            'C52 H58 Fe'
_chemical_formula_weight         738.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C52 H58 Fe1'
_chemical_oxdiff_usercomment     
'FEAJVA #15766 MM-116 IN FOMBLIN FILM ON A MICROMOUNT FOR AJV/DLK'
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'

_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                   12.9745(14)
_cell_length_b                   16.9307(18)
_cell_length_c                   20.1943(15)
_cell_angle_alpha                90
_cell_angle_beta                 96.822(8)
_cell_angle_gamma                90
_cell_volume                     4404.6(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6211
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      75.2590
_cell_measurement_theta_min      4.2620
_shelx_estimated_absorpt_T_max   0.856
_shelx_estimated_absorpt_T_min   0.514
_exptl_absorpt_coefficient_mu    2.971
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.604
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41n (Rigaku Oxford Diffraction, 2015)
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 greenish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 7 9 0.1084
0 -4 12 0.1159
4 -9 5 0.0969
5 -8 -6 0.1191
-3 8 -6 0.1224
-5 9 4 0.0854
-7 -5 1 0.0424
-5 -4 -8 0.0759
-1 0 13 0.1300
7 5 -2 0.0074

_exptl_crystal_recrystallization_method 'Recrystallised from hexane at -30'
_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.054
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
-4.6657 6.5216 8.5006 0.6831 0.3038 0.6641
0.4273 -4.3703 11.8673 -0.3967 -0.1771 0.9007
3.6698 -8.6378 5.0724 -0.8480 -0.3778 0.3717
4.9620 -7.9298 -5.7086 -0.8145 -0.3624 -0.4530
-3.2785 8.2615 -6.3572 0.8058 0.3590 -0.4709
-4.9858 8.5140 3.9051 0.8668 0.3858 0.3159
-7.4465 -5.1212 1.4751 -0.3020 0.9293 0.2125
-5.2456 -4.1513 -7.9464 -0.2637 0.8116 -0.5214
-1.1708 -0.0250 13.1278 0.0257 -0.0791 0.9965
7.4491 5.0987 -1.8777 0.2998 -0.9226 -0.2426

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0949
_diffrn_reflns_av_unetI/netI     0.0785
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20637
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        54.526
_diffrn_reflns_theta_max         54.526
_diffrn_reflns_theta_min         3.417
_diffrn_ambient_environment      'N2 gas'
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'PILATUS3 R 200K Hybrid Pixel Array Detector'
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00  23.00   1.00   20.00    --    0.00 -38.00 150.00  106
  2  ω    -32.00  27.00   1.00   20.00    --    0.00 -82.00  30.00   59
  3  ω    -33.00  31.00   1.00   20.00    --    0.00 -82.00 -90.00   64
  4  ω    -43.00   9.00   1.00   20.00    --    0.00 -77.00  90.00   52
  5  ω     78.00 133.00   1.00   80.00    --   99.90 -82.00-120.00   55
  6  ω     11.00 122.00   1.00   80.00    --   99.90 -82.00 -30.00  111
  7  ω    148.00 182.00   1.00   80.00    --   99.90   0.00-180.00   34
  8  ω     74.00 110.00   1.00   80.00    --   99.90 -77.00 120.00   36
  9  ω     91.00 118.00   1.00   80.00    --   99.90 -82.00  30.00   27
 10  ω     10.00  68.00   1.00   80.00    --   99.90 -30.00 -60.00   58
 11  ω     41.00  67.00   1.00   80.00    --   99.90 -82.00 -60.00   26
 12  ω     10.00  69.00   1.00   80.00    --   99.90 -30.00-180.00   59
 13  ω    127.00 189.00   1.00   80.00    --   99.90  15.00 -90.00   62
 14  ω     27.00  53.00   1.00   80.00    --   99.90 -45.00 120.00   26
 15  ω     31.00 115.00   1.00   80.00    --   99.90 -82.00   0.00   84
 16  ω     23.00  49.00   1.00   80.00    --   99.90 -77.00 120.00   26
 17  ω     11.00 114.00   1.00   80.00    --   99.90 -82.00-180.00  103
 18  ω    100.00 126.00   1.00   80.00    --   99.90 -77.00-120.00   26
 19  ω     40.00 118.00   1.00   80.00    --   99.90 -82.00-150.00   78
 20  ω     71.00  97.00   1.00   80.00    --   99.90 -82.00  90.00   26
 21  ω     10.00 121.00   1.00   80.00    --   99.90 -82.00 -90.00  111
 22  ω     10.00 117.00   1.00   80.00    --   99.90 -82.00 150.00  107
 23  ω     42.00  76.00   1.00   80.00    --   99.90 -45.00  30.00   34
 24  ω     87.00 131.00   1.00   80.00    --   99.90 -82.00 -60.00   44
 25  ω     10.00 128.00   1.00   80.00    --   99.90 -82.00  60.00  118
 26  ω     62.00 106.00   1.00   80.00    --   99.90  15.00 -90.00   44
 27  ω     45.00  74.00   1.00   80.00    --   99.90 -45.00-120.00   29
 28  ω     17.00 104.00   1.00   80.00    --   99.90 -82.00 120.00   87
 29  ω     10.00  69.00   1.00   80.00    --   99.90 -30.00 -30.00   59
 30  ω     21.00  70.00   1.00   80.00    --   99.90 -77.00-120.00   49
 31  ω     27.00  75.00   1.00   80.00    --   99.90 -82.00  30.00   48
 32  ω     64.00 110.00   1.00   80.00    --   99.90 -77.00-150.00   46
 33  ω     76.00 115.00   1.00   80.00    --   99.90 -77.00  30.00   39
 34  ω     23.00  61.00   1.00   80.00    --   99.90 -45.00 -90.00   38
 35  ω     88.00 138.00   1.00   80.00    --   99.90   0.00-180.00   50
 36  ω    104.00 130.00   1.00   80.00    --   99.90 -77.00   0.00   26
 37  ω     16.00  83.00   1.00   80.00    --   99.90   0.00-180.00   67
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'XtalLAB PRO MM007, PILATUS3 R 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0209121000
_diffrn_orient_matrix_UB_12      0.0894448000
_diffrn_orient_matrix_UB_13      0.0002613000
_diffrn_orient_matrix_UB_21      -0.1172278000
_diffrn_orient_matrix_UB_22      -0.0157663000
_diffrn_orient_matrix_UB_23      -0.0165091000
_diffrn_orient_matrix_UB_31      -0.0111154000
_diffrn_orient_matrix_UB_32      -0.0037611000
_diffrn_orient_matrix_UB_33      0.0749119000
_diffrn_radiation_collimation    'VariMax VHF mirror optic'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_wavelength_determination fundamental
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_source                   'rotating anode'
_diffrn_source_current           30
_diffrn_source_power             1.2
_diffrn_source_target            Cu
_diffrn_source_type              'MicroMax 007 HF'
_diffrn_source_voltage           40
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2922
_reflns_number_total             5295
_reflns_odcompleteness_completeness 99.06
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_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 1.171.38.41n (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41n (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41n (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         5295
_refine_ls_number_restraints     1170
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0551
_refine_ls_restrained_S_all      0.861
_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)+(0.0838P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1494
_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
 C51A-C49 \\sim C51B-C49 \\sim C52A-C49 \\sim C50A-C49 \\sim C50B-C49 \\sim
C52B-C49
 with sigma of 0.02
 C16B-C15B \\sim C16A-C15A \\sim C20B-C15B \\sim C20A-C15A
 with sigma of 0.02
 C17B-C16B \\sim C17A-C16A \\sim C20B-C19B \\sim C20A-C19A
 with sigma of 0.02
 C18B-C17B \\sim C18A-C17A \\sim C19B-C18B \\sim C19A-C18A
 with sigma of 0.02
 C21A-C16A \\sim C21B-C16B \\sim C22B-C20B \\sim C22A-C20A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C51B \\sim C51A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
Uanis(C51B) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C50B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C50B)=Sof(H50d)=Sof(H50e)=Sof(H50f)=Sof(C51B)=Sof(H51d)=Sof(H51e)=
 Sof(H51f)=Sof(C52B)=Sof(H52d)=Sof(H52e)=Sof(H52f)=1-FVAR(1)
 Sof(C50A)=Sof(H50a)=Sof(H50b)=Sof(H50c)=Sof(C51A)=Sof(H51a)=Sof(H51b)=
 Sof(H51c)=Sof(C52A)=Sof(H52a)=Sof(H52b)=Sof(H52c)=FVAR(1)
 Fixed Sof: C15A(0.69) C16A(0.69) C17A(0.69) H17A(0.69) C18A(0.69) H18A(0.69)
 C19A(0.69) H19A(0.69) C20A(0.69) C21A(0.69) H21a(0.69) H21b(0.69) H21c(0.69)
 C22A(0.69) H22a(0.69) H22b(0.69) H22c(0.69) C15B(0.31) C16B(0.31) C17B(0.31)
 H17B(0.31) C18B(0.31) H18B(0.31) C19B(0.31) H19B(0.31) C20B(0.31) C21B(0.31)
 H21d(0.31) H21e(0.31) H21f(0.31) C22B(0.31) H22d(0.31) H22e(0.31) H22f(0.31)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C10(H10), C11(H11), C25(H25), C27(H27), C31(H31),
 C32(H32), C33(H33), C39(H39), C40(H40), C41(H41), C17A(H17A), C18A(H18A),
 C19A(H19A), C17B(H17B), C18B(H18B), C19B(H19B)
6.b Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c), C14(H14a,H14b,H14c), C35(H35a,H35b,H35c), C36(H36a,H36b,
 H36c), C43(H43a,H43b,H43c), C44(H44a,H44b,H44c), C46(H46a,H46b,H46c), C47(H47a,
 H47b,H47c), C48(H48a,H48b,H48c), C50A(H50a,H50b,H50c), C51A(H51a,H51b,H51c),
 C52A(H52a,H52b,H52c), C50B(H50d,H50e,H50f), C51B(H51d,H51e,H51f), C52B(H52d,
 H52e,H52f), C21A(H21a,H21b,H21c), C22A(H22a,H22b,H22c), C21B(H21d,H21e,H21f),
 C22B(H22d,H22e,H22f)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.27373(5) 0.63973(4) 0.24470(3) 0.0807(3) Uani 1 1 d . . . . .
C1 C 0.4056(3) 0.6317(2) 0.19979(18) 0.0626(11) Uani 1 1 d . U . . .
C2 C 0.3986(3) 0.6170(2) 0.13083(18) 0.0608(11) Uani 1 1 d . U . . .
C3 C 0.4874(3) 0.6043(2) 0.10021(19) 0.0637(11) Uani 1 1 d . U . . .
H3 H 0.480470 0.594834 0.053530 0.076 Uiso 1 1 calc R U . . .
C4 C 0.5864(3) 0.6050(2) 0.13548(19) 0.0589(11) Uani 1 1 d . U . . .
C5 C 0.5923(3) 0.6200(2) 0.20360(19) 0.0669(12) Uani 1 1 d . U . . .
H5 H 0.658487 0.620990 0.229350 0.080 Uiso 1 1 calc R U . . .
C6 C 0.5052(3) 0.6333(2) 0.23484(18) 0.0651(12) Uani 1 1 d . U . . .
C7 C 0.2937(4) 0.6133(3) 0.09191(19) 0.0662(11) Uani 1 1 d . U . . .
C8 C 0.2543(4) 0.6782(3) 0.0548(2) 0.0815(13) Uani 1 1 d . U . . .
C9 C 0.1540(5) 0.6722(4) 0.0202(2) 0.1070(18) Uani 1 1 d . U . . .
H9 H 0.125899 0.715087 -0.006423 0.128 Uiso 1 1 calc R U . . .
C10 C 0.0973(5) 0.6060(5) 0.0246(3) 0.120(2) Uani 1 1 d . U . . .
H10 H 0.028609 0.603995 0.002294 0.144 Uiso 1 1 calc R U . . .
C11 C 0.1356(5) 0.5419(4) 0.0601(3) 0.1072(18) Uani 1 1 d . U . . .
H11 H 0.094567 0.495611 0.061188 0.129 Uiso 1 1 calc R U . . .
C12 C 0.2353(4) 0.5443(3) 0.0948(2) 0.0817(13) Uani 1 1 d . U . . .
C13 C 0.3165(4) 0.7515(3) 0.0504(3) 0.1108(18) Uani 1 1 d . U . . .
H13A H 0.337940 0.771770 0.095412 0.166 Uiso 1 1 calc R U . . .
H13B H 0.274350 0.791295 0.024480 0.166 Uiso 1 1 calc R U . . .
H13C H 0.378139 0.739562 0.028527 0.166 Uiso 1 1 calc R U . . .
C14 C 0.2795(4) 0.4718(3) 0.1308(3) 0.1055(17) Uani 1 1 d . U . . .
H14A H 0.348429 0.460749 0.117669 0.158 Uiso 1 1 calc R U . . .
H14B H 0.233665 0.426670 0.119094 0.158 Uiso 1 1 calc R U . . .
H14C H 0.285364 0.480762 0.179037 0.158 Uiso 1 1 calc R U . . .
C23 C 0.1517(3) 0.6303(2) 0.29785(18) 0.0616(11) Uani 1 1 d . U . . .
C24 C 0.1000(3) 0.7027(2) 0.29875(17) 0.0610(11) Uani 1 1 d . U . . .
C25 C 0.0169(3) 0.7142(2) 0.33532(18) 0.0658(12) Uani 1 1 d . U . . .
H25 H -0.014321 0.764892 0.335963 0.079 Uiso 1 1 calc R U . . .
C26 C -0.0213(3) 0.6527(3) 0.37091(18) 0.0614(11) Uani 1 1 d . U . . .
C27 C 0.0296(3) 0.5810(3) 0.36991(19) 0.0686(12) Uani 1 1 d . U . . .
H27 H 0.006148 0.538395 0.394860 0.082 Uiso 1 1 calc R U . . .
C28 C 0.1126(3) 0.5683(2) 0.33449(19) 0.0626(11) Uani 1 1 d . U . . .
C29 C 0.1395(3) 0.7685(2) 0.2596(2) 0.0641(11) Uani 1 1 d . U . . .
C30 C 0.2233(4) 0.8147(3) 0.2878(2) 0.0768(13) Uani 1 1 d . U . . .
C31 C 0.2606(4) 0.8727(3) 0.2496(3) 0.0979(16) Uani 1 1 d . U . . .
H31 H 0.317397 0.904132 0.268182 0.118 Uiso 1 1 calc R U . . .
C32 C 0.2184(5) 0.8863(3) 0.1857(3) 0.1078(19) Uani 1 1 d . U . . .
H32 H 0.245580 0.927063 0.160452 0.129 Uiso 1 1 calc R U . . .
C33 C 0.1370(5) 0.8416(3) 0.1576(3) 0.1070(18) Uani 1 1 d . U . . .
H33 H 0.107768 0.851720 0.113074 0.128 Uiso 1 1 calc R U . . .
C34 C 0.0966(4) 0.7813(3) 0.1936(2) 0.0777(13) Uani 1 1 d . U . . .
C35 C 0.2687(4) 0.8034(3) 0.3590(2) 0.1091(17) Uani 1 1 d . U . . .
H35A H 0.216634 0.816784 0.388559 0.164 Uiso 1 1 calc R U . . .
H35B H 0.329372 0.837740 0.368898 0.164 Uiso 1 1 calc R U . . .
H35C H 0.289825 0.748136 0.366082 0.164 Uiso 1 1 calc R U . . .
C36 C 0.0073(4) 0.7313(3) 0.1617(2) 0.1053(17) Uani 1 1 d . U . . .
H36A H 0.033449 0.679552 0.149832 0.158 Uiso 1 1 calc R U . . .
H36B H -0.025506 0.757705 0.121409 0.158 Uiso 1 1 calc R U . . .
H36C H -0.043924 0.724391 0.193228 0.158 Uiso 1 1 calc R U . . .
C37 C 0.1639(4) 0.4894(3) 0.3361(2) 0.0739(13) Uani 1 1 d . U . . .
C38 C 0.1369(4) 0.4354(3) 0.2833(3) 0.0904(15) Uani 1 1 d . U . . .
C39 C 0.1923(6) 0.3643(3) 0.2867(3) 0.122(2) Uani 1 1 d . U . . .
H39 H 0.178412 0.327401 0.251365 0.146 Uiso 1 1 calc R U . . .
C40 C 0.2649(6) 0.3460(4) 0.3384(4) 0.134(3) Uani 1 1 d . U . . .
H40 H 0.300796 0.297068 0.338297 0.160 Uiso 1 1 calc R U . . .
C41 C 0.2869(5) 0.3967(4) 0.3902(3) 0.120(2) Uani 1 1 d . U . . .
H41 H 0.335987 0.382179 0.426885 0.144 Uiso 1 1 calc R U . . .
C42 C 0.2374(4) 0.4705(3) 0.3897(3) 0.0894(15) Uani 1 1 d . U . . .
C43 C 0.0535(5) 0.4548(3) 0.2288(3) 0.1122(18) Uani 1 1 d . U . . .
H43A H -0.011722 0.463922 0.247658 0.168 Uiso 1 1 calc R U . . .
H43B H 0.044589 0.410657 0.197226 0.168 Uiso 1 1 calc R U . . .
H43C H 0.072482 0.502464 0.205604 0.168 Uiso 1 1 calc R U . . .
C44 C 0.2638(4) 0.5274(3) 0.4467(3) 0.1137(18) Uani 1 1 d . U . . .
H44A H 0.292241 0.576035 0.429841 0.171 Uiso 1 1 calc R U . . .
H44B H 0.315356 0.503297 0.480016 0.171 Uiso 1 1 calc R U . . .
H44C H 0.200912 0.539723 0.467129 0.171 Uiso 1 1 calc R U . . .
C45 C 0.6821(3) 0.5856(3) 0.1007(2) 0.0680(12) Uani 1 1 d . U . . .
C46 C 0.6960(4) 0.6489(3) 0.0487(2) 0.1119(19) Uani 1 1 d . U . . .
H46A H 0.633120 0.651948 0.016733 0.168 Uiso 1 1 calc R U . . .
H46B H 0.755388 0.635278 0.025126 0.168 Uiso 1 1 calc R U . . .
H46C H 0.708464 0.700045 0.070896 0.168 Uiso 1 1 calc R U . . .
C47 C 0.6645(4) 0.5064(3) 0.0661(3) 0.1096(17) Uani 1 1 d . U . . .
H47A H 0.643507 0.467438 0.097843 0.164 Uiso 1 1 calc R U . . .
H47B H 0.728910 0.489012 0.049728 0.164 Uiso 1 1 calc R U . . .
H47C H 0.609758 0.511533 0.028560 0.164 Uiso 1 1 calc R U . . .
C48 C 0.7804(4) 0.5814(4) 0.1487(3) 0.119(2) Uani 1 1 d . U . . .
H48A H 0.792534 0.632338 0.171238 0.178 Uiso 1 1 calc R U . . .
H48B H 0.839155 0.568940 0.124097 0.178 Uiso 1 1 calc R U . . .
H48C H 0.773493 0.540047 0.181844 0.178 Uiso 1 1 calc R U . . .
C49 C -0.1137(3) 0.6628(3) 0.4110(2) 0.0722(12) Uani 1 1 d D U . . .
C50A C -0.1978(5) 0.6041(5) 0.3864(4) 0.108(3) Uani 0.849(10) 1 d D U P A 1
H50A H -0.257229 0.610862 0.411660 0.162 Uiso 0.849(10) 1 calc R U P A 1
H50B H -0.170643 0.550277 0.392792 0.162 Uiso 0.849(10) 1 calc R U P A 1
H50C H -0.219975 0.613164 0.338929 0.162 Uiso 0.849(10) 1 calc R U P A 1
C51A C -0.1586(7) 0.7462(4) 0.4067(5) 0.119(3) Uani 0.849(10) 1 d D U P A 1
H51A H -0.192741 0.755776 0.361524 0.179 Uiso 0.849(10) 1 calc R U P A 1
H51B H -0.102487 0.784560 0.417225 0.179 Uiso 0.849(10) 1 calc R U P A 1
H51C H -0.209287 0.751704 0.438728 0.179 Uiso 0.849(10) 1 calc R U P A 1
C52A C -0.0768(5) 0.6462(6) 0.4841(3) 0.110(3) Uani 0.849(10) 1 d D U P A 1
H52A H -0.132435 0.658962 0.511208 0.166 Uiso 0.849(10) 1 calc R U P A 1
H52B H -0.015784 0.678730 0.498485 0.166 Uiso 0.849(10) 1 calc R U P A 1
H52C H -0.058564 0.590238 0.489654 0.166 Uiso 0.849(10) 1 calc R U P A 1
C50B C -0.2043(17) 0.666(3) 0.3550(12) 0.094(8) Uani 0.151(10) 1 d D U P A 2
H50D H -0.188864 0.631887 0.318076 0.141 Uiso 0.151(10) 1 calc R U P A 2
H50E H -0.214306 0.720283 0.339030 0.141 Uiso 0.151(10) 1 calc R U P A 2
H50F H -0.267721 0.647222 0.371925 0.141 Uiso 0.151(10) 1 calc R U P A 2
C51B C -0.105(4) 0.7419(18) 0.445(3) 0.114(6) Uani 0.151(10) 1 d D U P A 2
H51D H -0.125001 0.783575 0.412189 0.172 Uiso 0.151(10) 1 calc R U P A 2
H51E H -0.033539 0.750388 0.465012 0.172 Uiso 0.151(10) 1 calc R U P A 2
H51F H -0.151647 0.743423 0.479854 0.172 Uiso 0.151(10) 1 calc R U P A 2
C52B C -0.132(3) 0.596(2) 0.458(2) 0.105(11) Uani 0.151(10) 1 d D U P A 2
H52D H -0.196111 0.604987 0.477770 0.157 Uiso 0.151(10) 1 calc R U P A 2
H52E H -0.073340 0.592953 0.493792 0.157 Uiso 0.151(10) 1 calc R U P A 2
H52F H -0.136814 0.545678 0.433545 0.157 Uiso 0.151(10) 1 calc R U P A 2
C15A C 0.516(3) 0.6548(8) 0.3081(7) 0.073(3) Uani 0.69 1 d D U P B 1
C16A C 0.5123(16) 0.5938(7) 0.3543(6) 0.082(3) Uani 0.69 1 d D U P B 1
C17A C 0.5230(11) 0.6131(6) 0.4225(6) 0.094(3) Uani 0.69 1 d D U P B 1
H17A H 0.521306 0.572603 0.454844 0.113 Uiso 0.69 1 calc R U P B 1
C18A C 0.5358(10) 0.6894(6) 0.4422(5) 0.098(3) Uani 0.69 1 d D U P B 1
H18A H 0.541551 0.701479 0.488462 0.117 Uiso 0.69 1 calc R U P B 1
C19A C 0.5406(10) 0.7501(7) 0.3969(5) 0.100(3) Uani 0.69 1 d D U P B 1
H19A H 0.552131 0.802839 0.412046 0.120 Uiso 0.69 1 calc R U P B 1
C20A C 0.5285(18) 0.7335(8) 0.3290(6) 0.090(4) Uani 0.69 1 d D U P B 1
C21A C 0.5020(16) 0.5087(7) 0.3334(6) 0.103(4) Uani 0.69 1 d D U P B 1
H21A H 0.436122 0.501149 0.304885 0.155 Uiso 0.69 1 calc R U P B 1
H21B H 0.503388 0.475152 0.372976 0.155 Uiso 0.69 1 calc R U P B 1
H21C H 0.559697 0.494432 0.308510 0.155 Uiso 0.69 1 calc R U P B 1
C22A C 0.534(2) 0.7992(10) 0.2792(7) 0.123(5) Uani 0.69 1 d D U P B 1
H22A H 0.588512 0.787921 0.251214 0.184 Uiso 0.69 1 calc R U P B 1
H22B H 0.548504 0.849212 0.302824 0.184 Uiso 0.69 1 calc R U P B 1
H22C H 0.466765 0.803244 0.251026 0.184 Uiso 0.69 1 calc R U P B 1
C15B C 0.514(6) 0.6343(16) 0.3093(17) 0.065(5) Uani 0.31 1 d D U P B 2
C16B C 0.507(4) 0.5646(16) 0.3460(11) 0.072(6) Uani 0.31 1 d D U P B 2
C17B C 0.511(2) 0.5692(13) 0.4153(10) 0.087(6) Uani 0.31 1 d D U P B 2
H17B H 0.510674 0.522625 0.441504 0.104 Uiso 0.31 1 calc R U P B 2
C18B C 0.517(3) 0.6430(12) 0.4451(10) 0.088(6) Uani 0.31 1 d D U P B 2
H18B H 0.515962 0.646110 0.491964 0.106 Uiso 0.31 1 calc R U P B 2
C19B C 0.524(3) 0.7118(15) 0.4100(12) 0.087(6) Uani 0.31 1 d D U P B 2
H19B H 0.525981 0.761438 0.432133 0.104 Uiso 0.31 1 calc R U P B 2
C20B C 0.528(4) 0.7077(16) 0.3406(12) 0.074(5) Uani 0.31 1 d D U P B 2
C21B C 0.497(4) 0.4863(17) 0.3101(15) 0.100(9) Uani 0.31 1 d D U P B 2
H21D H 0.425227 0.479738 0.289046 0.150 Uiso 0.31 1 calc R U P B 2
H21E H 0.514113 0.443473 0.342093 0.150 Uiso 0.31 1 calc R U P B 2
H21F H 0.544231 0.484949 0.275822 0.150 Uiso 0.31 1 calc R U P B 2
C22B C 0.538(4) 0.7810(16) 0.3008(14) 0.089(8) Uani 0.31 1 d D U P B 2
H22D H 0.612142 0.793970 0.301073 0.133 Uiso 0.31 1 calc R U P B 2
H22E H 0.503021 0.824702 0.320500 0.133 Uiso 0.31 1 calc R U P B 2
H22F H 0.507075 0.772474 0.254809 0.133 Uiso 0.31 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 C1 2.034(4) . ?
Fe1 C23 2.022(4) . ?
C1 C2 1.407(5) . ?
C1 C6 1.398(5) . ?
C2 C3 1.388(5) . ?
C2 C7 1.490(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(5) . ?
C4 C5 1.392(5) . ?
C4 C45 1.534(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(5) . ?
C6 C15A 1.514(15) . ?
C6 C15B 1.49(3) . ?
C7 C8 1.393(6) . ?
C7 C12 1.398(6) . ?
C8 C9 1.406(7) . ?
C8 C13 1.488(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.350(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.360(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.397(7) . ?
C12 C14 1.505(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 . ?
C23 C24 1.399(5) . ?
C23 C28 1.413(5) . ?
C24 C25 1.391(5) . ?
C24 C29 1.492(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(5) . ?
C26 C27 1.383(5) . ?
C26 C49 1.533(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(5) . ?
C28 C37 1.490(6) . ?
C29 C30 1.405(6) . ?
C29 C34 1.398(6) . ?
C30 C31 1.372(6) . ?
C30 C35 1.500(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.360(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.366(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.392(6) . ?
C34 C36 1.516(6) . ?
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 C38 1.416(6) . ?
C37 C42 1.392(6) . ?
C38 C39 1.399(7) . ?
C38 C43 1.486(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.357(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.357(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.405(7) . ?
C42 C44 1.509(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.525(6) . ?
C45 C47 1.516(6) . ?
C45 C48 1.510(6) . ?
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 . ?
C49 C50A 1.515(6) . ?
C49 C51A 1.525(7) . ?
C49 C52A 1.524(6) . ?
C49 C50B 1.532(15) . ?
C49 C51B 1.503(16) . ?
C49 C52B 1.520(15) . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
C51A H51A 0.9800 . ?
C51A H51B 0.9800 . ?
C51A H51C 0.9800 . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 0.9800 . ?
C51B H51D 0.9800 . ?
C51B H51E 0.9800 . ?
C51B H51F 0.9800 . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C15A C16A 1.397(10) . ?
C15A C20A 1.402(10) . ?
C16A C17A 1.405(10) . ?
C16A C21A 1.503(10) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.356(10) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.383(10) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.389(10) . ?
C20A C22A 1.507(10) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C15B C16B 1.403(15) . ?
C15B C20B 1.396(15) . ?
C16B C17B 1.396(15) . ?
C16B C21B 1.509(15) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.385(15) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.372(15) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.412(15) . ?
C20B C22B 1.493(15) . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 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
C23 Fe1 C1 169.93(17) . . ?
C2 C1 Fe1 119.6(3) . . ?
C6 C1 Fe1 123.3(3) . . ?
C6 C1 C2 116.9(3) . . ?
C1 C2 C7 118.5(3) . . ?
C3 C2 C1 120.6(4) . . ?
C3 C2 C7 120.9(3) . . ?
C2 C3 H3 118.8 . . ?
C2 C3 C4 122.4(3) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 C45 120.8(3) . . ?
C5 C4 C3 116.5(3) . . ?
C5 C4 C45 122.7(4) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 122.1(4) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C15A 118.3(13) . . ?
C1 C6 C15B 118(3) . . ?
C5 C6 C1 121.6(3) . . ?
C5 C6 C15A 120.0(13) . . ?
C5 C6 C15B 120(3) . . ?
C8 C7 C2 120.3(5) . . ?
C8 C7 C12 121.1(5) . . ?
C12 C7 C2 118.6(5) . . ?
C7 C8 C9 118.0(5) . . ?
C7 C8 C13 121.5(5) . . ?
C9 C8 C13 120.5(5) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(6) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.0 . . ?
C9 C10 C11 121.9(7) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.1(6) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C14 121.6(5) . . ?
C11 C12 C7 118.5(6) . . ?
C11 C12 C14 119.8(5) . . ?
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 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C24 C23 Fe1 110.1(3) . . ?
C24 C23 C28 116.2(3) . . ?
C28 C23 Fe1 133.6(3) . . ?
C23 C24 C29 116.9(3) . . ?
C25 C24 C23 122.2(3) . . ?
C25 C24 C29 121.0(4) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.1(4) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C49 122.6(4) . . ?
C27 C26 C25 116.7(3) . . ?
C27 C26 C49 120.7(4) . . ?
C26 C27 H27 118.4 . . ?
C28 C27 C26 123.2(4) . . ?
C28 C27 H27 118.4 . . ?
C23 C28 C37 119.3(3) . . ?
C27 C28 C23 120.5(4) . . ?
C27 C28 C37 120.2(4) . . ?
C30 C29 C24 120.0(4) . . ?
C34 C29 C24 119.8(4) . . ?
C34 C29 C30 120.1(4) . . ?
C29 C30 C35 120.9(4) . . ?
C31 C30 C29 118.5(5) . . ?
C31 C30 C35 120.5(5) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 C30 121.8(5) . . ?
C32 C31 H31 119.1 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.2(5) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.7(5) . . ?
C34 C33 H33 119.6 . . ?
C29 C34 C36 121.1(4) . . ?
C33 C34 C29 118.6(5) . . ?
C33 C34 C36 120.3(5) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C28 119.5(5) . . ?
C42 C37 C28 119.1(5) . . ?
C42 C37 C38 121.4(5) . . ?
C37 C38 C43 120.6(5) . . ?
C39 C38 C37 116.1(6) . . ?
C39 C38 C43 123.4(6) . . ?
C38 C39 H39 118.6 . . ?
C40 C39 C38 122.7(7) . . ?
C40 C39 H39 118.6 . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.8(7) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(7) . . ?
C42 C41 H41 119.9 . . ?
C37 C42 C41 118.8(6) . . ?
C37 C42 C44 121.2(5) . . ?
C41 C42 C44 120.0(6) . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C4 109.5(3) . . ?
C47 C45 C4 108.3(3) . . ?
C47 C45 C46 109.2(4) . . ?
C48 C45 C4 112.6(3) . . ?
C48 C45 C46 108.4(4) . . ?
C48 C45 C47 108.9(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50A C49 C26 109.4(4) . . ?
C50A C49 C51A 109.5(5) . . ?
C50A C49 C52A 109.1(5) . . ?
C51A C49 C26 113.0(4) . . ?
C52A C49 C26 108.4(4) . . ?
C52A C49 C51A 107.4(5) . . ?
C50B C49 C26 101.2(11) . . ?
C51B C49 C26 108.7(18) . . ?
C51B C49 C50B 108(2) . . ?
C51B C49 C52B 113(2) . . ?
C52B C49 C26 115.7(14) . . ?
C52B C49 C50B 109(2) . . ?
C49 C50A H50A 109.5 . . ?
C49 C50A H50B 109.5 . . ?
C49 C50A H50C 109.5 . . ?
H50A C50A H50B 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C49 C51A H51A 109.5 . . ?
C49 C51A H51B 109.5 . . ?
C49 C51A H51C 109.5 . . ?
H51A C51A H51B 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
C49 C52A H52A 109.5 . . ?
C49 C52A H52B 109.5 . . ?
C49 C52A H52C 109.5 . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C49 C50B H50D 109.5 . . ?
C49 C50B H50E 109.5 . . ?
C49 C50B H50F 109.5 . . ?
H50D C50B H50E 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C49 C51B H51D 109.5 . . ?
C49 C51B H51E 109.5 . . ?
C49 C51B H51F 109.5 . . ?
H51D C51B H51E 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
C49 C52B H52D 109.5 . . ?
C49 C52B H52E 109.5 . . ?
C49 C52B H52F 109.5 . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C16A C15A C6 118.0(10) . . ?
C16A C15A C20A 120.9(10) . . ?
C20A C15A C6 121.2(9) . . ?
C15A C16A C17A 118.4(9) . . ?
C15A C16A C21A 121.9(10) . . ?
C17A C16A C21A 119.7(10) . . ?
C16A C17A H17A 119.9 . . ?
C18A C17A C16A 120.3(9) . . ?
C18A C17A H17A 119.9 . . ?
C17A C18A H18A 119.1 . . ?
C17A C18A C19A 121.8(10) . . ?
C19A C18A H18A 119.1 . . ?
C18A C19A H19A 120.2 . . ?
C18A C19A C20A 119.6(10) . . ?
C20A C19A H19A 120.2 . . ?
C15A C20A C22A 120.8(10) . . ?
C19A C20A C15A 119.0(10) . . ?
C19A C20A C22A 120.1(11) . . ?
C16A C21A H21A 109.5 . . ?
C16A C21A H21B 109.5 . . ?
C16A C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C20A C22A H22A 109.5 . . ?
C20A C22A H22B 109.5 . . ?
C20A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C16B C15B C6 121(2) . . ?
C20B C15B C6 117(2) . . ?
C20B C15B C16B 122(2) . . ?
C15B C16B C21B 120(2) . . ?
C17B C16B C15B 119(2) . . ?
C17B C16B C21B 121.4(19) . . ?
C16B C17B H17B 120.7 . . ?
C18B C17B C16B 119(2) . . ?
C18B C17B H17B 120.7 . . ?
C17B C18B H18B 118.5 . . ?
C19B C18B C17B 123.1(19) . . ?
C19B C18B H18B 118.5 . . ?
C18B C19B H19B 120.6 . . ?
C18B C19B C20B 119(2) . . ?
C20B C19B H19B 120.6 . . ?
C15B C20B C19B 118(2) . . ?
C15B C20B C22B 121(2) . . ?
C19B C20B C22B 121(2) . . ?
C16B C21B H21D 109.5 . . ?
C16B C21B H21E 109.5 . . ?
C16B C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C20B C22B H22D 109.5 . . ?
C20B C22B H22E 109.5 . . ?
C20B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 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 C2 C3 -174.3(3) . . . . ?
Fe1 C1 C2 C7 4.1(5) . . . . ?
Fe1 C1 C6 C5 173.5(3) . . . . ?
Fe1 C1 C6 C15A -9.8(8) . . . . ?
Fe1 C1 C6 C15B 5.2(13) . . . . ?
Fe1 C23 C24 C25 -175.9(3) . . . . ?
Fe1 C23 C24 C29 2.8(5) . . . . ?
Fe1 C23 C28 C27 175.8(3) . . . . ?
Fe1 C23 C28 C37 -2.4(6) . . . . ?
C1 C2 C3 C4 0.3(6) . . . . ?
C1 C2 C7 C8 99.7(4) . . . . ?
C1 C2 C7 C12 -78.6(5) . . . . ?
C1 C6 C15A C16A 90(2) . . . . ?
C1 C6 C15A C20A -89(2) . . . . ?
C1 C6 C15B C16B 82(5) . . . . ?
C1 C6 C15B C20B -97(5) . . . . ?
C2 C1 C6 C5 -1.0(6) . . . . ?
C2 C1 C6 C15A 175.6(6) . . . . ?
C2 C1 C6 C15B -169.3(12) . . . . ?
C2 C3 C4 C5 -0.6(6) . . . . ?
C2 C3 C4 C45 176.1(4) . . . . ?
C2 C7 C8 C9 -178.6(3) . . . . ?
C2 C7 C8 C13 2.7(5) . . . . ?
C2 C7 C12 C11 177.9(4) . . . . ?
C2 C7 C12 C14 -5.9(5) . . . . ?
C3 C2 C7 C8 -81.9(5) . . . . ?
C3 C2 C7 C12 99.7(4) . . . . ?
C3 C4 C5 C6 0.1(6) . . . . ?
C3 C4 C45 C46 65.3(5) . . . . ?
C3 C4 C45 C47 -53.7(5) . . . . ?
C3 C4 C45 C48 -174.2(4) . . . . ?
C4 C5 C6 C1 0.7(6) . . . . ?
C4 C5 C6 C15A -175.8(7) . . . . ?
C4 C5 C6 C15B 168.8(13) . . . . ?
C5 C4 C45 C46 -118.2(5) . . . . ?
C5 C4 C45 C47 122.8(4) . . . . ?
C5 C4 C45 C48 2.4(6) . . . . ?
C5 C6 C15A C16A -94(2) . . . . ?
C5 C6 C15A C20A 87(2) . . . . ?
C5 C6 C15B C16B -87(5) . . . . ?
C5 C6 C15B C20B 94(5) . . . . ?
C6 C1 C2 C3 0.5(6) . . . . ?
C6 C1 C2 C7 178.9(4) . . . . ?
C6 C15A C16A C17A 180(2) . . . . ?
C6 C15A C16A C21A 2(3) . . . . ?
C6 C15A C20A C19A -179(2) . . . . ?
C6 C15A C20A C22A -1(3) . . . . ?
C6 C15B C16B C17B -177(5) . . . . ?
C6 C15B C16B C21B 4(8) . . . . ?
C6 C15B C20B C19B 172(5) . . . . ?
C6 C15B C20B C22B -3(7) . . . . ?
C7 C2 C3 C4 -178.0(4) . . . . ?
C7 C8 C9 C10 1.7(7) . . . . ?
C8 C7 C12 C11 -0.5(6) . . . . ?
C8 C7 C12 C14 175.8(4) . . . . ?
C8 C9 C10 C11 -2.6(9) . . . . ?
C9 C10 C11 C12 1.8(9) . . . . ?
C10 C11 C12 C7 -0.3(7) . . . . ?
C10 C11 C12 C14 -176.6(5) . . . . ?
C12 C7 C8 C9 -0.2(6) . . . . ?
C12 C7 C8 C13 -179.0(4) . . . . ?
C13 C8 C9 C10 -179.5(5) . . . . ?
C23 C24 C25 C26 -2.5(6) . . . . ?
C23 C24 C29 C30 -84.0(5) . . . . ?
C23 C24 C29 C34 92.7(5) . . . . ?
C23 C28 C37 C38 -83.7(5) . . . . ?
C23 C28 C37 C42 96.4(5) . . . . ?
C24 C23 C28 C27 -1.5(6) . . . . ?
C24 C23 C28 C37 -179.8(4) . . . . ?
C24 C25 C26 C27 2.2(6) . . . . ?
C24 C25 C26 C49 -179.1(4) . . . . ?
C24 C29 C30 C31 177.4(4) . . . . ?
C24 C29 C30 C35 -4.9(6) . . . . ?
C24 C29 C34 C33 -178.1(4) . . . . ?
C24 C29 C34 C36 2.4(6) . . . . ?
C25 C24 C29 C30 94.7(5) . . . . ?
C25 C24 C29 C34 -88.6(5) . . . . ?
C25 C26 C27 C28 -1.7(6) . . . . ?
C25 C26 C49 C50A 122.8(6) . . . . ?
C25 C26 C49 C51A 0.6(7) . . . . ?
C25 C26 C49 C52A -118.4(5) . . . . ?
C25 C26 C49 C50B 74.5(19) . . . . ?
C25 C26 C49 C51B -40(2) . . . . ?
C25 C26 C49 C52B -168(2) . . . . ?
C26 C27 C28 C23 1.4(6) . . . . ?
C26 C27 C28 C37 179.7(4) . . . . ?
C27 C26 C49 C50A -58.5(6) . . . . ?
C27 C26 C49 C51A 179.2(6) . . . . ?
C27 C26 C49 C52A 60.3(6) . . . . ?
C27 C26 C49 C50B -106.9(19) . . . . ?
C27 C26 C49 C51B 139(2) . . . . ?
C27 C26 C49 C52B 11(3) . . . . ?
C27 C28 C37 C38 98.0(5) . . . . ?
C27 C28 C37 C42 -81.9(5) . . . . ?
C28 C23 C24 C25 2.0(6) . . . . ?
C28 C23 C24 C29 -179.3(4) . . . . ?
C28 C37 C38 C39 176.8(4) . . . . ?
C28 C37 C38 C43 -3.9(6) . . . . ?
C28 C37 C42 C41 -178.7(4) . . . . ?
C28 C37 C42 C44 1.6(6) . . . . ?
C29 C24 C25 C26 178.9(4) . . . . ?
C29 C30 C31 C32 0.2(7) . . . . ?
C30 C29 C34 C33 -1.4(6) . . . . ?
C30 C29 C34 C36 179.0(4) . . . . ?
C30 C31 C32 C33 -0.4(8) . . . . ?
C31 C32 C33 C34 -0.4(8) . . . . ?
C32 C33 C34 C29 1.3(7) . . . . ?
C32 C33 C34 C36 -179.2(5) . . . . ?
C34 C29 C30 C31 0.7(6) . . . . ?
C34 C29 C30 C35 178.4(4) . . . . ?
C35 C30 C31 C32 -177.5(5) . . . . ?
C37 C38 C39 C40 2.5(8) . . . . ?
C38 C37 C42 C41 1.3(6) . . . . ?
C38 C37 C42 C44 -178.3(4) . . . . ?
C38 C39 C40 C41 0.4(10) . . . . ?
C39 C40 C41 C42 -2.5(9) . . . . ?
C40 C41 C42 C37 1.6(7) . . . . ?
C40 C41 C42 C44 -178.7(5) . . . . ?
C42 C37 C38 C39 -3.3(6) . . . . ?
C42 C37 C38 C43 176.1(4) . . . . ?
C43 C38 C39 C40 -176.9(5) . . . . ?
C45 C4 C5 C6 -176.6(4) . . . . ?
C49 C26 C27 C28 179.6(4) . . . . ?
C15A C16A C17A C18A 1(2) . . . . ?
C16A C15A C20A C19A 2(3) . . . . ?
C16A C15A C20A C22A 179(2) . . . . ?
C16A C17A C18A C19A -1(2) . . . . ?
C17A C18A C19A C20A 2.3(18) . . . . ?
C18A C19A C20A C15A -3(2) . . . . ?
C18A C19A C20A C22A 180.0(15) . . . . ?
C20A C15A C16A C17A -1(3) . . . . ?
C20A C15A C16A C21A -178(2) . . . . ?
C21A C16A C17A C18A 177.9(15) . . . . ?
C15B C16B C17B C18B 3(6) . . . . ?
C16B C15B C20B C19B -7(7) . . . . ?
C16B C15B C20B C22B 178(5) . . . . ?
C16B C17B C18B C19B -4(5) . . . . ?
C17B C18B C19B C20B -2(5) . . . . ?
C18B C19B C20B C15B 7(6) . . . . ?
C18B C19B C20B C22B -178(4) . . . . ?
C20B C15B C16B C17B 2(7) . . . . ?
C20B C15B C16B C21B -177(5) . . . . ?
C21B C16B C17B C18B -178(4) . . . . ?

_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.423
_oxdiff_exptl_absorpt_empirical_full_min 0.157
####################################################################### 
# 
# 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_kewjmc
_database_code_depnum_ccdc_archive 'CCDC 2184652'
loop_
_audit_author_name
_audit_author_address
'Stephen P. Argent'
;University of Nottingham
United Kingdom
;
_audit_update_record             
;
2022-07-07 deposited with the CCDC.	2022-11-08 downloaded from the CCDC.
;
_nottingham_internal_coll_name   KEWJMC
_nottingham_internal_coll_number 16741
_nottingham_internal_coll_client KEW/JM
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method '\w scans'
_nottingham_internal_coll_frame_time '7.50, 30.00'
_nottingham_internal_coll_frame_width 1.00
_nottingham_internal_coll_user   pcxav1
_nottingham_internal_coll_date   07/12/2016
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'GVB, PL13110001'
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 09/12/2016
_nottingham_internal_process_user pcxav1
_nottingham_internal_solution_date 09/12/2016
_nottingham_internal_solution_user pcxav1
_nottingham_internal_refinement_date 09/12/2016
_nottingham_internal_refinement_user pcxav1
_nottingham_internal_self_archive_date 09/12/2016
_nottingham_internal_self_validation_date 09/12/2016
_nottingham_internal_self_validation_user pcxav1
_nottingham_internal_validation_date 06/05/2022
_nottingham_internal_validation_user pczspa
_nottingham_internal_archive_date 06/05/2022
_refine_special_details          ?
_audit_creation_date             2021-04-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H40 Cl2 Fe'
_chemical_formula_sum            'C44 H40 Cl2 Fe'
_chemical_formula_weight         695.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C44 H40 Cl2 Fe'
_chemical_oxdiff_usercomment     
'KEWJMC #16741 SN-1249 IN FOMBLIN ON A MICROMOUNT FOR AJV/DLK'
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'
Cl Cl 0.3639 0.7018 '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                   22.1189(2)
_cell_length_b                   19.6861(2)
_cell_length_c                   24.7347(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.9930(10)
_cell_angle_gamma                90
_cell_volume                     10711.49(17)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    41546
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.5010
_cell_measurement_theta_min      3.9420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.981
_exptl_absorpt_correction_T_max  0.400
_exptl_absorpt_correction_T_min  0.158
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
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 yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4368
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
11 -3 -11 0.2402
-11 2 11 0.2132
-7 2 -13 0.2308
2 -12 -3 0.1513
6 -10 -9 0.2004
-1 -13 2 0.1967
6 -7 11 0.2203
11 -8 1 0.2470
-11 8 -2 0.2450
13 -2 5 0.2759
-12 2 -6 0.2843
7 -1 13 0.2582
11 8 2 0.2306
3 8 11 0.2271
7 9 8 0.2238
11 0 -12 0.2405
-3 -8 -12 0.2314
5 12 1 0.1541
0 12 7 0.1737
7 11 -4 0.1654
10 4 -12 0.2243
-2 -12 -5 0.1840
-4 -12 -2 0.1987
-2 11 -8 0.1569
0 10 -9 0.1711
-6 11 0 0.1744
-5 -5 -13 0.2322
-11 -5 -6 0.2673
-7 -5 -11 0.2348
-5 -9 -9 0.2082
-10 -9 -3 0.2373
9 -9 -7 0.1974
6 -11 0 0.1717
3 -12 5 0.1656
-1 -10 11 0.2221
5 11 -8 0.1539
-2 12 4 0.1576
1 13 -1 0.1247
6 11 -7 0.1473

_exptl_crystal_recrystallization_method 'Recrystallised from hexane at -30.'
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.487
_exptl_crystal_size_min          0.309
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
11.0188 -2.9530 -11.0156 0.0195 0.2445 0.9762
-11.0156 1.9529 11.0110 -0.0889 -0.2104 -0.9645
-6.9950 2.0187 -12.9898 -0.2146 -0.9165 0.3525
2.0419 -11.9902 -3.0552 -0.8023 0.3979 0.3601
6.0403 -9.9679 -9.0467 -0.6014 0.3055 0.7764
-0.9590 -13.0080 1.9408 -0.9130 0.4691 0.0177
6.0131 -7.0162 10.9671 -0.1846 0.9608 -0.2334
11.0248 -7.9827 0.9616 -0.2026 0.8700 0.4497
-11.0240 7.9851 -1.9616 0.1922 -0.9079 -0.4010
13.0016 -1.9881 4.9887 0.3180 0.9182 0.2583
-12.0008 1.9924 -5.9889 -0.2973 -0.9053 -0.1727
6.9917 -1.0186 12.9943 0.2840 0.8824 -0.3642
10.9715 8.0165 2.0347 0.9188 0.3613 0.2140
2.9641 7.9797 11.0361 0.7636 0.2959 -0.5192
6.9632 8.9945 8.0400 0.9263 0.3513 -0.2374
11.0099 0.0497 -12.0019 0.2174 0.1042 0.9898
-2.9632 -7.9772 -12.0361 -0.7740 -0.3338 0.5680
4.9595 12.0081 1.0540 0.9994 -0.1181 -0.0049
-0.0454 11.9842 7.0548 0.9063 -0.1447 -0.4815
6.9670 11.0239 -3.9510 0.9401 -0.1718 0.3241
9.9968 4.0482 -11.9835 0.4640 -0.0833 0.9063
-1.9562 -11.9928 -5.0545 -0.9477 0.1189 0.3103
-3.9587 -12.0038 -2.0541 -0.9787 0.1310 0.0905
-2.0291 11.0168 -7.9495 0.6182 -0.7805 0.1877
-0.0250 10.0229 -8.9544 0.6006 -0.6827 0.3218
-6.0358 10.9899 0.0512 0.5771 -0.6806 -0.3495
-4.9721 -4.9782 -13.0221 -0.6384 -0.5758 0.5080
-10.9779 -5.0065 -6.0210 -0.7522 -0.6154 -0.0541
-6.9737 -4.9868 -11.0217 -0.6798 -0.6016 0.3369
-4.9624 -8.9884 -9.0403 -0.8745 -0.2875 0.3598
-9.9674 -9.0123 -3.0394 -0.9676 -0.3142 -0.1167
9.0352 -8.9671 -7.0427 -0.4177 0.4995 0.7777
6.0358 -10.9899 -0.0512 -0.5771 0.6806 0.3495
3.0349 -12.0077 4.9447 -0.6878 0.7518 0.0070
-0.9767 -10.0296 10.9546 -0.6109 0.7076 -0.4561
4.9706 11.0299 -7.9506 0.8361 -0.4249 0.4454
-2.0427 11.9877 4.0552 0.8127 -0.3600 -0.4089
0.9582 13.0056 -0.9408 0.9235 -0.4312 -0.0664
5.9697 11.0293 -6.9508 0.8777 -0.3362 0.4335

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            92429
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.959
_diffrn_reflns_theta_min         3.399
_diffrn_ambient_environment      'N2 gas'
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.2349
_diffrn_detector_type            'Agilent Diffraction Atlas S2 detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -94.00  -2.00   1.00    7.50    --  -38.50 125.00-120.00   92
  2  ω      6.00 122.00   1.00    7.50    --   43.08  19.00 -30.00  116
  3  ω     16.00 113.00   1.00    7.50    --   43.08  57.00  30.00   97
  4  ω     23.00 109.00   1.00   30.00    --  104.50 -94.00 -30.00   86
  5  ω     30.00  91.00   1.00   30.00    --  104.50 -30.00 150.00   61
  6  ω     33.00 122.00   1.00   30.00    --  104.50-125.00 -90.00   89
  7  ω     30.00  91.00   1.00   30.00    --  104.50 -30.00  60.00   61
  8  ω     33.00  98.00   1.00   30.00    --  104.50 -45.00-180.00   65
  9  ω     73.00 176.00   1.00   30.00    --  104.50 125.00-180.00  103
 10  ω     80.00 176.00   1.00   30.00    --  104.50  45.00-180.00   96
 11  ω     31.00 136.00   1.00   30.00    --  104.50 -77.00  90.00  105
 12  ω     16.00 113.00   1.00    7.50    --   43.08  57.00 150.00   97
 13  ω      2.00  98.00   1.00    7.50    --   43.08-125.00 150.00   96
 14  ω     12.00 117.00   1.00    7.50    --   43.08  77.00-150.00  105
 15  ω     59.00  94.00   1.00   30.00    --  104.50  15.00 -30.00   35
 16  ω     81.00 178.00   1.00   30.00    --  104.50  30.00  90.00   97
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, Atlas S2'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0310064000
_diffrn_orient_matrix_UB_12      0.0694880000
_diffrn_orient_matrix_UB_13      0.0106193000
_diffrn_orient_matrix_UB_21      0.0508758000
_diffrn_orient_matrix_UB_22      -0.0341674000
_diffrn_orient_matrix_UB_23      0.0378512000
_diffrn_orient_matrix_UB_31      0.0368297000
_diffrn_orient_matrix_UB_32      -0.0113454000
_diffrn_orient_matrix_UB_33      -0.0487353000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_wavelength_determination fundamental
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_source_target            Cu
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19286
_reflns_number_total             21283
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.150
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1294
_refine_ls_number_reflns         21283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.055
_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)+(0.0926P)²+3.7154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1558
_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 Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C10(H10), C11(H11), C17(H17), C18(H18), C19(H19),
 C25(H25), C27(H27), C31(H31), C32(H32), C33(H33), C39(H39), C40(H40), C41(H41),
  C47(H47), C49(H49), C53(H53), C54(H54), C55(H55), C61(H61), C62(H62),
 C63(H63), C69(H69), C71(H71), C75(H75), C76(H76), C77(H77), C83(H83), C84(H84),
  C85(H85), C91(H91), C93(H93), C97(H97), C98(H98), C99(H99), C105(H105),
 C106(H106), C107(H107), C113(H113), C115(H115), C119(H119), C120(H120),
 C121(H121), C127(H127), C128(H128), C129(H129)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C43(H43A,H43B,H43C), C44(H44A,
 H44B,H44C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C65(H65A,H65B,H65C),
 C66(H66A,H66B,H66C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C87(H87A,H87B,
 H87C), C88(H88A,H88B,H88C), C101(H10A,H10B,H10C), C102(H10D,H10E,H10F),
 C109(H10G,H10H,H10I), C110(H11A,H11B,H11C), C123(H12A,H12B,H12C), C124(H12D,
 H12E,H12F), C131(H13D,H13E,H13F), C132(H13G,H13H,H13I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.20004(2) 0.83334(2) 0.49987(2) 0.03311(10) Uani 1 1 d . . . . .
Cl1 Cl 0.17412(2) 0.78074(3) 0.75752(2) 0.03333(12) Uani 1 1 d . . . . .
Cl2 Cl 0.25204(2) 0.93204(3) 0.25587(2) 0.03427(13) Uani 1 1 d . . . . .
C1 C 0.19036(9) 0.80323(10) 0.57704(8) 0.0238(4) Uani 1 1 d . . . . .
C2 C 0.20967(9) 0.74329(10) 0.60483(8) 0.0241(4) Uani 1 1 d . . . . .
C3 C 0.20388(9) 0.73548(11) 0.66002(8) 0.0263(4) Uani 1 1 d . . . . .
H3 H 0.216550 0.694699 0.678362 0.032 Uiso 1 1 calc R U . . .
C4 C 0.17924(9) 0.78841(11) 0.68781(8) 0.0264(4) Uani 1 1 d . . . . .
C5 C 0.15980(9) 0.84829(10) 0.66232(8) 0.0259(4) Uani 1 1 d . . . . .
H5 H 0.143081 0.883864 0.682032 0.031 Uiso 1 1 calc R U . . .
C6 C 0.16536(9) 0.85500(10) 0.60718(8) 0.0240(4) Uani 1 1 d . . . . .
C7 C 0.23917(9) 0.68942(10) 0.57394(8) 0.0257(4) Uani 1 1 d . . . . .
C8 C 0.30161(10) 0.69450(11) 0.56919(8) 0.0306(4) Uani 1 1 d . . . . .
C9 C 0.32788(11) 0.64716(12) 0.53644(9) 0.0365(5) Uani 1 1 d . . . . .
H9 H 0.370048 0.650196 0.532445 0.044 Uiso 1 1 calc R U . . .
C10 C 0.29391(12) 0.59634(12) 0.50995(9) 0.0373(5) Uani 1 1 d . . . . .
H10 H 0.312491 0.565292 0.487364 0.045 Uiso 1 1 calc R U . . .
C11 C 0.23262(11) 0.59043(11) 0.51619(9) 0.0341(5) Uani 1 1 d . . . . .
H11 H 0.209561 0.554603 0.498504 0.041 Uiso 1 1 calc R U . . .
C12 C 0.20454(10) 0.63650(11) 0.54813(8) 0.0280(4) Uani 1 1 d . . . . .
C13 C 0.33978(10) 0.74861(13) 0.59893(10) 0.0395(5) Uani 1 1 d . . . . .
H13A H 0.323872 0.793472 0.587710 0.059 Uiso 1 1 calc R U . . .
H13B H 0.381878 0.744538 0.590297 0.059 Uiso 1 1 calc R U . . .
H13C H 0.338490 0.743103 0.638167 0.059 Uiso 1 1 calc R U . . .
C14 C 0.13799(11) 0.62949(12) 0.55500(10) 0.0362(5) Uani 1 1 d . . . . .
H14A H 0.133228 0.617560 0.592790 0.054 Uiso 1 1 calc R U . . .
H14B H 0.120132 0.593717 0.530819 0.054 Uiso 1 1 calc R U . . .
H14C H 0.117287 0.672634 0.545873 0.054 Uiso 1 1 calc R U . . .
C15 C 0.14819(10) 0.91977(11) 0.57746(8) 0.0284(4) Uani 1 1 d . . . . .
C16 C 0.09385(11) 0.92355(13) 0.54266(10) 0.0388(5) Uani 1 1 d . . . . .
C17 C 0.08216(14) 0.98336(17) 0.51239(12) 0.0562(8) Uani 1 1 d . . . . .
H17 H 0.046319 0.986290 0.487749 0.067 Uiso 1 1 calc R U . . .
C18 C 0.12138(16) 1.03784(15) 0.51757(13) 0.0590(8) Uani 1 1 d . . . . .
H18 H 0.112262 1.078003 0.497031 0.071 Uiso 1 1 calc R U . . .
C19 C 0.17374(15) 1.03388(13) 0.55257(11) 0.0497(7) Uani 1 1 d . . . . .
H19 H 0.200261 1.071933 0.556400 0.060 Uiso 1 1 calc R U . . .
C20 C 0.18885(12) 0.97503(12) 0.58267(9) 0.0364(5) Uani 1 1 d . . . . .
C21 C 0.04890(11) 0.86633(16) 0.53890(11) 0.0497(6) Uani 1 1 d . . . . .
H21A H 0.067813 0.825509 0.525465 0.075 Uiso 1 1 calc R U . . .
H21B H 0.013391 0.878822 0.513823 0.075 Uiso 1 1 calc R U . . .
H21C H 0.036103 0.857260 0.574966 0.075 Uiso 1 1 calc R U . . .
C22 C 0.24660(13) 0.97148(15) 0.61970(11) 0.0514(7) Uani 1 1 d . . . . .
H22A H 0.237684 0.977583 0.657384 0.077 Uiso 1 1 calc R U . . .
H22B H 0.274235 1.007428 0.610150 0.077 Uiso 1 1 calc R U . . .
H22C H 0.265771 0.927103 0.615871 0.077 Uiso 1 1 calc R U . . .
C23 C 0.22347(9) 0.86904(9) 0.42793(7) 0.0227(4) Uani 1 1 d . . . . .
C24 C 0.18162(9) 0.85094(10) 0.38324(8) 0.0253(4) Uani 1 1 d . . . . .
C25 C 0.18924(10) 0.87087(10) 0.33030(8) 0.0271(4) Uani 1 1 d . . . . .
H25 H 0.160050 0.859217 0.300831 0.033 Uiso 1 1 calc R U . . .
C26 C 0.24055(9) 0.90814(10) 0.32184(7) 0.0253(4) Uani 1 1 d . . . . .
C27 C 0.28336(9) 0.92662(10) 0.36448(8) 0.0237(4) Uani 1 1 d . . . . .
H27 H 0.318339 0.951979 0.357731 0.028 Uiso 1 1 calc R U . . .
C28 C 0.27423(9) 0.90734(9) 0.41747(7) 0.0205(4) Uani 1 1 d . . . . .
C29 C 0.12959(10) 0.80662(11) 0.39448(8) 0.0320(5) Uani 1 1 d . . . . .
C30 C 0.14139(13) 0.73780(12) 0.40835(9) 0.0429(6) Uani 1 1 d . . . . .
C31 C 0.09374(16) 0.69765(14) 0.42207(11) 0.0572(8) Uani 1 1 d . . . . .
H31 H 0.101159 0.651567 0.432065 0.069 Uiso 1 1 calc R U . . .
C32 C 0.03584(16) 0.72363(17) 0.42143(12) 0.0634(10) Uani 1 1 d . . . . .
H32 H 0.003864 0.695499 0.431286 0.076 Uiso 1 1 calc R U . . .
C33 C 0.02397(13) 0.79043(17) 0.40651(11) 0.0563(8) Uani 1 1 d . . . . .
H33 H -0.016349 0.807376 0.405402 0.068 Uiso 1 1 calc R U . . .
C34 C 0.07026(11) 0.83313(13) 0.39310(9) 0.0392(5) Uani 1 1 d . . . . .
C35 C 0.20338(14) 0.70645(12) 0.40636(10) 0.0488(7) Uani 1 1 d . . . . .
H35A H 0.223843 0.728355 0.377701 0.073 Uiso 1 1 calc R U . . .
H35B H 0.198947 0.657777 0.398625 0.073 Uiso 1 1 calc R U . . .
H35C H 0.227621 0.712856 0.441478 0.073 Uiso 1 1 calc R U . . .
C36 C 0.05800(11) 0.90627(14) 0.37754(11) 0.0469(6) Uani 1 1 d . . . . .
H36A H 0.089912 0.935119 0.395918 0.070 Uiso 1 1 calc R U . . .
H36B H 0.018450 0.919924 0.388494 0.070 Uiso 1 1 calc R U . . .
H36C H 0.057666 0.911308 0.338094 0.070 Uiso 1 1 calc R U . . .
C37 C 0.32107(8) 0.92710(9) 0.46303(7) 0.0198(4) Uani 1 1 d . . . . .
C38 C 0.32346(9) 0.99446(10) 0.48239(7) 0.0230(4) Uani 1 1 d . . . . .
C39 C 0.36733(10) 1.01202(11) 0.52414(8) 0.0279(4) Uani 1 1 d . . . . .
H39 H 0.368557 1.057096 0.537916 0.033 Uiso 1 1 calc R U . . .
C40 C 0.40963(10) 0.96468(11) 0.54620(8) 0.0304(4) Uani 1 1 d . . . . .
H40 H 0.439881 0.977450 0.574488 0.036 Uiso 1 1 calc R U . . .
C41 C 0.40723(9) 0.89862(11) 0.52651(8) 0.0294(4) Uani 1 1 d . . . . .
H41 H 0.436128 0.866265 0.541522 0.035 Uiso 1 1 calc R U . . .
C42 C 0.36320(9) 0.87897(10) 0.48515(7) 0.0236(4) Uani 1 1 d . . . . .
C43 C 0.27989(10) 1.04749(11) 0.45744(9) 0.0319(4) Uani 1 1 d . . . . .
H43A H 0.290040 1.058540 0.420827 0.048 Uiso 1 1 calc R U . . .
H43B H 0.283039 1.088533 0.479985 0.048 Uiso 1 1 calc R U . . .
H43C H 0.238269 1.029863 0.455303 0.048 Uiso 1 1 calc R U . . .
C44 C 0.36242(10) 0.80712(10) 0.46364(8) 0.0298(4) Uani 1 1 d . . . . .
H44A H 0.329708 0.781550 0.478165 0.045 Uiso 1 1 calc R U . . .
H44B H 0.401518 0.785265 0.474936 0.045 Uiso 1 1 calc R U . . .
H44C H 0.355546 0.807924 0.423855 0.045 Uiso 1 1 calc R U . . .
Fe2 Fe 0.47105(2) 0.33883(2) 0.65852(2) 0.03067(10) Uani 1 1 d . . . . .
Cl3 Cl 0.42786(2) 0.43530(3) 0.90545(2) 0.03280(12) Uani 1 1 d . . . . .
Cl4 Cl 0.48474(2) 0.26512(3) 0.40308(2) 0.03495(13) Uani 1 1 d . . . . .
C45 C 0.45626(9) 0.37339(9) 0.73303(7) 0.0215(4) Uani 1 1 d . . . . .
C46 C 0.40326(8) 0.40774(9) 0.74444(7) 0.0208(4) Uani 1 1 d . . . . .
C47 C 0.39444(9) 0.42629(10) 0.79754(8) 0.0237(4) Uani 1 1 d . . . . .
H47 H 0.358018 0.448381 0.804959 0.028 Uiso 1 1 calc R U . . .
C48 C 0.43945(9) 0.41210(10) 0.83928(7) 0.0250(4) Uani 1 1 d . . . . .
C49 C 0.49321(9) 0.37984(10) 0.82973(7) 0.0246(4) Uani 1 1 d . . . . .
H49 H 0.524087 0.371540 0.858648 0.030 Uiso 1 1 calc R U . . .
C50 C 0.50083(9) 0.35992(10) 0.77671(8) 0.0230(4) Uani 1 1 d . . . . .
C51 C 0.35518(8) 0.42539(10) 0.69961(7) 0.0211(4) Uani 1 1 d . . . . .
C52 C 0.31294(9) 0.37649(10) 0.67889(8) 0.0247(4) Uani 1 1 d . . . . .
C53 C 0.26733(10) 0.39542(11) 0.63863(8) 0.0296(4) Uani 1 1 d . . . . .
H53 H 0.238596 0.362492 0.624306 0.036 Uiso 1 1 calc R U . . .
C54 C 0.26306(10) 0.46138(12) 0.61907(8) 0.0306(4) Uani 1 1 d . . . . .
H54 H 0.231484 0.473570 0.591776 0.037 Uiso 1 1 calc R U . . .
C55 C 0.30524(10) 0.50958(11) 0.63962(8) 0.0285(4) Uani 1 1 d . . . . .
H55 H 0.302551 0.554699 0.625959 0.034 Uiso 1 1 calc R U . . .
C56 C 0.35136(9) 0.49261(10) 0.67992(8) 0.0239(4) Uani 1 1 d . . . . .
C57 C 0.31521(10) 0.30493(11) 0.70101(9) 0.0317(4) Uani 1 1 d . . . . .
H57A H 0.322067 0.306329 0.740778 0.048 Uiso 1 1 calc R U . . .
H57B H 0.348453 0.280043 0.686694 0.048 Uiso 1 1 calc R U . . .
H57C H 0.276585 0.281989 0.689899 0.048 Uiso 1 1 calc R U . . .
C58 C 0.39527(11) 0.54622(11) 0.70332(9) 0.0330(5) Uani 1 1 d . . . . .
H58A H 0.436938 0.529021 0.704215 0.050 Uiso 1 1 calc R U . . .
H58B H 0.386521 0.557395 0.740320 0.050 Uiso 1 1 calc R U . . .
H58C H 0.390879 0.587089 0.680622 0.050 Uiso 1 1 calc R U . . .
C59 C 0.55709(10) 0.32278(10) 0.76492(8) 0.0262(4) Uani 1 1 d . . . . .
C60 C 0.61316(10) 0.35696(11) 0.76670(8) 0.0298(4) Uani 1 1 d . . . . .
C61 C 0.66456(11) 0.32250(13) 0.75328(9) 0.0379(5) Uani 1 1 d . . . . .
H61 H 0.702336 0.345719 0.754635 0.045 Uiso 1 1 calc R U . . .
C62 C 0.66124(12) 0.25510(13) 0.73806(10) 0.0421(6) Uani 1 1 d . . . . .
H62 H 0.696379 0.232260 0.728389 0.050 Uiso 1 1 calc R U . . .
C63 C 0.60666(13) 0.22105(12) 0.73695(9) 0.0412(6) Uani 1 1 d . . . . .
H63 H 0.604757 0.174548 0.726652 0.049 Uiso 1 1 calc R U . . .
C64 C 0.55378(11) 0.25349(11) 0.75069(8) 0.0319(5) Uani 1 1 d . . . . .
C65 C 0.61852(10) 0.43057(12) 0.78316(10) 0.0355(5) Uani 1 1 d . . . . .
H65A H 0.616309 0.434520 0.822401 0.053 Uiso 1 1 calc R U . . .
H65B H 0.585221 0.456458 0.763670 0.053 Uiso 1 1 calc R U . . .
H65C H 0.657512 0.448616 0.774119 0.053 Uiso 1 1 calc R U . . .
C66 C 0.49593(13) 0.21323(12) 0.75247(10) 0.0415(6) Uani 1 1 d . . . . .
H66A H 0.470837 0.217469 0.717563 0.062 Uiso 1 1 calc R U . . .
H66B H 0.473433 0.230779 0.781591 0.062 Uiso 1 1 calc R U . . .
H66C H 0.505952 0.165320 0.759418 0.062 Uiso 1 1 calc R U . . .
C67 C 0.47197(9) 0.29820(10) 0.58301(7) 0.0229(4) Uani 1 1 d . . . . .
C68 C 0.49725(8) 0.34734(10) 0.55073(8) 0.0216(4) Uani 1 1 d . . . . .
C69 C 0.50128(9) 0.33796(10) 0.49558(8) 0.0243(4) Uani 1 1 d . . . . .
H69 H 0.517946 0.372094 0.474390 0.029 Uiso 1 1 calc R U . . .
C70 C 0.48019(9) 0.27714(11) 0.47247(7) 0.0246(4) Uani 1 1 d . . . . .
C71 C 0.45506(9) 0.22680(10) 0.50234(8) 0.0262(4) Uani 1 1 d . . . . .
H71 H 0.441140 0.185514 0.485471 0.031 Uiso 1 1 calc R U . . .
C72 C 0.45051(9) 0.23759(10) 0.55735(8) 0.0239(4) Uani 1 1 d . . . . .
C73 C 0.51858(9) 0.41141(10) 0.57944(8) 0.0245(4) Uani 1 1 d . . . . .
C74 C 0.48058(11) 0.46868(11) 0.57744(9) 0.0332(5) Uani 1 1 d . . . . .
C75 C 0.50057(15) 0.52561(12) 0.60834(10) 0.0483(7) Uani 1 1 d . . . . .
H75 H 0.475761 0.565061 0.607445 0.058 Uiso 1 1 calc R U . . .
C76 C 0.55587(17) 0.52521(15) 0.64010(11) 0.0594(9) Uani 1 1 d . . . . .
H76 H 0.568561 0.564107 0.661018 0.071 Uiso 1 1 calc R U . . .
C77 C 0.59252(14) 0.46870(16) 0.64151(11) 0.0522(7) Uani 1 1 d . . . . .
H77 H 0.630246 0.468910 0.663723 0.063 Uiso 1 1 calc R U . . .
C78 C 0.57535(10) 0.41120(12) 0.61097(9) 0.0340(5) Uani 1 1 d . . . . .
C79 C 0.42057(13) 0.46941(15) 0.54313(11) 0.0470(6) Uani 1 1 d . . . . .
H79A H 0.399630 0.426128 0.547214 0.070 Uiso 1 1 calc R U . . .
H79B H 0.427252 0.475902 0.504923 0.070 Uiso 1 1 calc R U . . .
H79C H 0.395586 0.506673 0.554818 0.070 Uiso 1 1 calc R U . . .
C80 C 0.61738(11) 0.35105(15) 0.61188(10) 0.0436(6) Uani 1 1 d . . . . .
H80A H 0.624227 0.338943 0.574574 0.065 Uiso 1 1 calc R U . . .
H80B H 0.599026 0.312453 0.629136 0.065 Uiso 1 1 calc R U . . .
H80C H 0.656275 0.362553 0.632526 0.065 Uiso 1 1 calc R U . . .
C81 C 0.42063(10) 0.18614(10) 0.59034(8) 0.0270(4) Uani 1 1 d . . . . .
C82 C 0.45532(10) 0.13541(11) 0.61927(8) 0.0300(4) Uani 1 1 d . . . . .
C83 C 0.42678(12) 0.09178(12) 0.65281(9) 0.0380(5) Uani 1 1 d . . . . .
H83 H 0.449750 0.057366 0.672495 0.046 Uiso 1 1 calc R U . . .
C84 C 0.36524(12) 0.09793(12) 0.65784(10) 0.0403(6) Uani 1 1 d . . . . .
H84 H 0.346529 0.068754 0.681766 0.048 Uiso 1 1 calc R U . . .
C85 C 0.33108(11) 0.14632(12) 0.62819(10) 0.0397(6) Uani 1 1 d . . . . .
H85 H 0.288676 0.149223 0.631119 0.048 Uiso 1 1 calc R U . . .
C86 C 0.35781(10) 0.19118(11) 0.59389(9) 0.0326(5) Uani 1 1 d . . . . .
C87 C 0.52215(11) 0.12815(13) 0.61423(10) 0.0385(5) Uani 1 1 d . . . . .
H87A H 0.542634 0.171426 0.623321 0.058 Uiso 1 1 calc R U . . .
H87B H 0.528130 0.115465 0.576845 0.058 Uiso 1 1 calc R U . . .
H87C H 0.539255 0.092821 0.639230 0.058 Uiso 1 1 calc R U . . .
C88 C 0.31992(11) 0.24374(13) 0.56180(11) 0.0421(6) Uani 1 1 d . . . . .
H88A H 0.321850 0.236076 0.522873 0.063 Uiso 1 1 calc R U . . .
H88B H 0.335597 0.289144 0.571619 0.063 Uiso 1 1 calc R U . . .
H88C H 0.277640 0.240243 0.570021 0.063 Uiso 1 1 calc R U . . .
Fe3 Fe 0.13853(2) 0.33011(2) 0.32839(2) 0.03036(10) Uani 1 1 d . . . . .
Cl5 Cl 0.14167(3) 0.25436(3) 0.07152(2) 0.03945(14) Uani 1 1 d . . . . .
Cl6 Cl 0.09322(2) 0.44369(3) 0.57025(2) 0.03112(12) Uani 1 1 d . . . . .
C89 C 0.14107(9) 0.28928(10) 0.25282(8) 0.0232(4) Uani 1 1 d . . . . .
C90 C 0.16049(8) 0.33993(10) 0.21828(8) 0.0226(4) Uani 1 1 d . . . . .
C91 C 0.16091(9) 0.32989(11) 0.16279(8) 0.0269(4) Uani 1 1 d . . . . .
H91 H 0.173329 0.365019 0.140038 0.032 Uiso 1 1 calc R U . . .
C92 C 0.14269(9) 0.26719(11) 0.14152(8) 0.0275(4) Uani 1 1 d . . . . .
C93 C 0.12400(9) 0.21494(11) 0.17359(8) 0.0280(4) Uani 1 1 d . . . . .
H93 H 0.112346 0.172178 0.158033 0.034 Uiso 1 1 calc R U . . .
C94 C 0.12264(9) 0.22641(10) 0.22911(8) 0.0249(4) Uani 1 1 d . . . . .
C95 C 0.17950(10) 0.40595(10) 0.24504(8) 0.0262(4) Uani 1 1 d . . . . .
C96 C 0.23690(11) 0.40942(13) 0.27561(9) 0.0357(5) Uani 1 1 d . . . . .
C97 C 0.25237(15) 0.46912(16) 0.30425(11) 0.0560(8) Uani 1 1 d . . . . .
H97 H 0.290358 0.472061 0.325913 0.067 Uiso 1 1 calc R U . . .
C98 C 0.21321(18) 0.52396(15) 0.30152(12) 0.0633(9) Uani 1 1 d . . . . .
H98 H 0.224662 0.564302 0.321045 0.076 Uiso 1 1 calc R U . . .
C99 C 0.15760(16) 0.52061(13) 0.27066(10) 0.0500(7) Uani 1 1 d . . . . .
H99 H 0.131304 0.558875 0.268842 0.060 Uiso 1 1 calc R U . . .
C100 C 0.13950(12) 0.46148(11) 0.24201(9) 0.0348(5) Uani 1 1 d . . . . .
C101 C 0.28126(11) 0.35141(15) 0.27727(11) 0.0455(6) Uani 1 1 d . . . . .
H10A H 0.264607 0.312345 0.295311 0.068 Uiso 1 1 calc R U . . .
H10B H 0.319769 0.365212 0.297479 0.068 Uiso 1 1 calc R U . . .
H10C H 0.288308 0.338854 0.240107 0.068 Uiso 1 1 calc R U . . .
C102 C 0.07918(13) 0.45815(15) 0.20881(12) 0.0514(7) Uani 1 1 d . . . . .
H10D H 0.084947 0.461733 0.170167 0.077 Uiso 1 1 calc R U . . .
H10E H 0.053553 0.495692 0.218966 0.077 Uiso 1 1 calc R U . . .
H10F H 0.059447 0.414823 0.215513 0.077 Uiso 1 1 calc R U . . .
C103 C 0.09843(10) 0.17302(10) 0.26410(8) 0.0280(4) Uani 1 1 d . . . . .
C104 C 0.03702(11) 0.17552(12) 0.27316(9) 0.0349(5) Uani 1 1 d . . . . .
C105 C 0.01524(12) 0.12903(13) 0.30911(10) 0.0424(6) Uani 1 1 d . . . . .
H105 H -0.026211 0.130876 0.315935 0.051 Uiso 1 1 calc R U . . .
C106 C 0.05276(13) 0.08060(12) 0.33482(10) 0.0429(6) Uani 1 1 d . . . . .
H106 H 0.037367 0.049865 0.359637 0.052 Uiso 1 1 calc R U . . .
C107 C 0.11287(12) 0.07670(11) 0.32451(9) 0.0379(5) Uani 1 1 d . . . . .
H107 H 0.138340 0.042386 0.341586 0.045 Uiso 1 1 calc R U . . .
C108 C 0.13654(10) 0.12259(11) 0.28930(8) 0.0310(4) Uani 1 1 d . . . . .
C109 C -0.00515(11) 0.22682(14) 0.24374(11) 0.0441(6) Uani 1 1 d . . . . .
H10G H 0.010461 0.272729 0.251699 0.066 Uiso 1 1 calc R U . . .
H10H H -0.045731 0.222488 0.255926 0.066 Uiso 1 1 calc R U . . .
H10I H -0.007550 0.218565 0.204507 0.066 Uiso 1 1 calc R U . . .
C110 C 0.20199(11) 0.11782(13) 0.27839(10) 0.0388(5) Uani 1 1 d . . . . .
H11A H 0.204188 0.103896 0.240607 0.058 Uiso 1 1 calc R U . . .
H11B H 0.222937 0.084221 0.302878 0.058 Uiso 1 1 calc R U . . .
H11C H 0.221520 0.162225 0.284573 0.058 Uiso 1 1 calc R U . . .
C111 C 0.11744(8) 0.37193(9) 0.39918(7) 0.0199(3) Uani 1 1 d . . . . .
C112 C 0.06469(8) 0.40635(9) 0.41045(7) 0.0195(3) Uani 1 1 d . . . . .
C113 C 0.05712(9) 0.42822(10) 0.46310(8) 0.0224(4) Uani 1 1 d . . . . .
H113 H 0.020764 0.450512 0.470424 0.027 Uiso 1 1 calc R U . . .
C114 C 0.10330(9) 0.41701(10) 0.50450(7) 0.0232(4) Uani 1 1 d . . . . .
C115 C 0.15675(9) 0.38439(10) 0.49519(7) 0.0228(4) Uani 1 1 d . . . . .
H115 H 0.188316 0.377862 0.523834 0.027 Uiso 1 1 calc R U . . .
C116 C 0.16310(9) 0.36133(9) 0.44264(7) 0.0208(4) Uani 1 1 d . . . . .
C117 C 0.01462(8) 0.41963(9) 0.36613(7) 0.0198(4) Uani 1 1 d . . . . .
C118 C -0.02530(9) 0.36727(10) 0.34767(8) 0.0235(4) Uani 1 1 d . . . . .
C119 C -0.07190(9) 0.38105(11) 0.30696(8) 0.0291(4) Uani 1 1 d . . . . .
H119 H -0.098955 0.345746 0.294114 0.035 Uiso 1 1 calc R U . . .
C120 C -0.07945(10) 0.44572(12) 0.28481(8) 0.0313(4) Uani 1 1 d . . . . .
H120 H -0.111478 0.454496 0.257020 0.038 Uiso 1 1 calc R U . . .
C121 C -0.04006(10) 0.49743(11) 0.30343(8) 0.0287(4) Uani 1 1 d . . . . .
H121 H -0.045304 0.541625 0.288238 0.034 Uiso 1 1 calc R U . . .
C122 C 0.00706(9) 0.48531(10) 0.34410(8) 0.0240(4) Uani 1 1 d . . . . .
C123 C -0.01973(10) 0.29743(10) 0.37296(9) 0.0299(4) Uani 1 1 d . . . . .
H12A H 0.014805 0.273536 0.359919 0.045 Uiso 1 1 calc R U . . .
H12B H -0.057130 0.271726 0.362747 0.045 Uiso 1 1 calc R U . . .
H12C H -0.013270 0.301714 0.412612 0.045 Uiso 1 1 calc R U . . .
C124 C 0.04821(10) 0.54292(11) 0.36493(9) 0.0332(5) Uani 1 1 d . . . . .
H12D H 0.038203 0.556718 0.401013 0.050 Uiso 1 1 calc R U . . .
H12E H 0.042476 0.581538 0.339919 0.050 Uiso 1 1 calc R U . . .
H12F H 0.090643 0.527883 0.367383 0.050 Uiso 1 1 calc R U . . .
C125 C 0.21812(9) 0.32256(10) 0.43046(7) 0.0242(4) Uani 1 1 d . . . . .
C126 C 0.27520(9) 0.35488(11) 0.43093(8) 0.0294(4) Uani 1 1 d . . . . .
C127 C 0.32479(11) 0.31826(14) 0.41625(9) 0.0394(5) Uani 1 1 d . . . . .
H127 H 0.363252 0.339854 0.416707 0.047 Uiso 1 1 calc R U . . .
C128 C 0.31873(12) 0.25079(14) 0.40100(10) 0.0457(6) Uani 1 1 d . . . . .
H128 H 0.352691 0.226531 0.390380 0.055 Uiso 1 1 calc R U . . .
C129 C 0.26324(13) 0.21882(12) 0.40125(9) 0.0425(6) Uani 1 1 d . . . . .
H129 H 0.259530 0.172437 0.390845 0.051 Uiso 1 1 calc R U . . .
C130 C 0.21234(11) 0.25321(11) 0.41650(8) 0.0311(5) Uani 1 1 d . . . . .
C131 C 0.28281(10) 0.42830(12) 0.44704(10) 0.0349(5) Uani 1 1 d . . . . .
H13D H 0.249648 0.455052 0.428237 0.052 Uiso 1 1 calc R U . . .
H13E H 0.321812 0.445061 0.436947 0.052 Uiso 1 1 calc R U . . .
H13F H 0.281924 0.432617 0.486417 0.052 Uiso 1 1 calc R U . . .
C132 C 0.15393(12) 0.21425(11) 0.42108(10) 0.0394(5) Uani 1 1 d . . . . .
H13G H 0.130879 0.236359 0.447905 0.059 Uiso 1 1 calc R U . . .
H13H H 0.163657 0.167541 0.432626 0.059 Uiso 1 1 calc R U . . .
H13I H 0.129515 0.213666 0.385662 0.059 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 C1 2.0313(19) . ?
Fe1 C23 2.0300(19) . ?
Cl1 C4 1.7462(19) . ?
Cl2 C26 1.7423(19) . ?
C1 C2 1.409(3) . ?
C1 C6 1.409(3) . ?
C2 C3 1.393(3) . ?
C2 C7 1.496(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(3) . ?
C4 C5 1.384(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(3) . ?
C6 C15 1.501(3) . ?
C7 C8 1.402(3) . ?
C7 C12 1.406(3) . ?
C8 C9 1.400(3) . ?
C8 C13 1.503(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(3) . ?
C12 C14 1.506(3) . ?
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 C16 1.405(3) . ?
C15 C20 1.409(3) . ?
C16 C17 1.405(4) . ?
C16 C21 1.499(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.374(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.399(3) . ?
C20 C22 1.494(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.411(3) . ?
C23 C28 1.399(3) . ?
C24 C25 1.394(3) . ?
C24 C29 1.493(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(3) . ?
C26 C27 1.390(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.399(3) . ?
C28 C37 1.500(2) . ?
C29 C30 1.415(3) . ?
C29 C34 1.409(4) . ?
C30 C31 1.388(4) . ?
C30 C35 1.509(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.378(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.391(3) . ?
C34 C36 1.508(4) . ?
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 C38 1.409(3) . ?
C37 C42 1.400(3) . ?
C38 C39 1.385(3) . ?
C38 C43 1.508(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.391(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.388(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.392(3) . ?
C42 C44 1.511(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
Fe2 C45 2.0229(18) . ?
Fe2 C67 2.0339(19) . ?
Cl3 C48 1.7438(19) . ?
Cl4 C70 1.7457(18) . ?
C45 C46 1.407(3) . ?
C45 C50 1.410(3) . ?
C46 C47 1.396(3) . ?
C46 C51 1.495(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.386(3) . ?
C48 C49 1.390(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.396(3) . ?
C50 C59 1.498(3) . ?
C51 C52 1.401(3) . ?
C51 C56 1.409(3) . ?
C52 C53 1.392(3) . ?
C52 C57 1.510(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.385(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.389(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.390(3) . ?
C56 C58 1.508(3) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.408(3) . ?
C59 C64 1.409(3) . ?
C60 C61 1.393(3) . ?
C60 C65 1.507(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.379(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.379(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.405(3) . ?
C64 C66 1.510(3) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.407(3) . ?
C67 C72 1.410(3) . ?
C68 C69 1.389(3) . ?
C68 C73 1.499(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.387(3) . ?
C70 C71 1.387(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.391(3) . ?
C72 C81 1.497(3) . ?
C73 C74 1.404(3) . ?
C73 C78 1.407(3) . ?
C74 C75 1.402(3) . ?
C74 C79 1.499(4) . ?
C75 H75 0.9500 . ?
C75 C76 1.383(5) . ?
C76 H76 0.9500 . ?
C76 C77 1.375(5) . ?
C77 H77 0.9500 . ?
C77 C78 1.391(3) . ?
C78 C80 1.504(4) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.408(3) . ?
C81 C86 1.405(3) . ?
C82 C83 1.391(3) . ?
C82 C87 1.503(3) . ?
C83 H83 0.9500 . ?
C83 C84 1.385(4) . ?
C84 H84 0.9500 . ?
C84 C85 1.378(4) . ?
C85 H85 0.9500 . ?
C85 C86 1.398(3) . ?
C86 C88 1.505(3) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
Fe3 C89 2.0411(19) . ?
Fe3 C111 2.0325(18) . ?
Cl5 C92 1.7476(19) . ?
Cl6 C114 1.7452(19) . ?
C89 C90 1.409(3) . ?
C89 C94 1.411(3) . ?
C90 C91 1.388(3) . ?
C90 C95 1.499(3) . ?
C91 H91 0.9500 . ?
C91 C92 1.385(3) . ?
C92 C93 1.388(3) . ?
C93 H93 0.9500 . ?
C93 C94 1.395(3) . ?
C94 C103 1.496(3) . ?
C95 C96 1.410(3) . ?
C95 C100 1.403(3) . ?
C96 C97 1.396(4) . ?
C96 C101 1.503(4) . ?
C97 H97 0.9500 . ?
C97 C98 1.381(5) . ?
C98 H98 0.9500 . ?
C98 C99 1.380(5) . ?
C99 H99 0.9500 . ?
C99 C100 1.399(3) . ?
C100 C102 1.493(4) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 C104 1.400(3) . ?
C103 C108 1.405(3) . ?
C104 C105 1.397(3) . ?
C104 C109 1.509(4) . ?
C105 H105 0.9500 . ?
C105 C106 1.375(4) . ?
C106 H106 0.9500 . ?
C106 C107 1.382(4) . ?
C107 H107 0.9500 . ?
C107 C108 1.394(3) . ?
C108 C110 1.503(3) . ?
C109 H10G 0.9800 . ?
C109 H10H 0.9800 . ?
C109 H10I 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 C112 1.402(3) . ?
C111 C116 1.412(2) . ?
C112 C113 1.398(3) . ?
C112 C117 1.498(2) . ?
C113 H113 0.9500 . ?
C113 C114 1.386(3) . ?
C114 C115 1.386(3) . ?
C115 H115 0.9500 . ?
C115 C116 1.398(3) . ?
C116 C125 1.494(3) . ?
C117 C118 1.402(3) . ?
C117 C122 1.406(3) . ?
C118 C119 1.390(3) . ?
C118 C123 1.510(3) . ?
C119 H119 0.9500 . ?
C119 C120 1.389(3) . ?
C120 H120 0.9500 . ?
C120 C121 1.387(3) . ?
C121 H121 0.9500 . ?
C121 C122 1.391(3) . ?
C122 C124 1.511(3) . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C124 H12F 0.9800 . ?
C125 C126 1.413(3) . ?
C125 C130 1.411(3) . ?
C126 C127 1.392(3) . ?
C126 C131 1.504(3) . ?
C127 H127 0.9500 . ?
C127 C128 1.383(4) . ?
C128 H128 0.9500 . ?
C128 C129 1.380(4) . ?
C129 H129 0.9500 . ?
C129 C130 1.399(3) . ?
C130 C132 1.517(3) . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C132 H13I 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
C23 Fe1 C1 170.50(8) . . ?
C2 C1 Fe1 130.27(15) . . ?
C2 C1 C6 117.59(17) . . ?
C6 C1 Fe1 111.81(14) . . ?
C1 C2 C7 118.07(17) . . ?
C3 C2 C1 121.08(18) . . ?
C3 C2 C7 120.80(18) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.87(19) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 Cl1 119.51(16) . . ?
C5 C4 Cl1 118.31(16) . . ?
C5 C4 C3 122.16(18) . . ?
C4 C5 H5 120.9 . . ?
C4 C5 C6 118.25(18) . . ?
C6 C5 H5 120.9 . . ?
C1 C6 C15 116.66(17) . . ?
C5 C6 C1 122.05(19) . . ?
C5 C6 C15 121.21(18) . . ?
C8 C7 C2 118.58(19) . . ?
C8 C7 C12 120.6(2) . . ?
C12 C7 C2 120.74(18) . . ?
C7 C8 C13 121.2(2) . . ?
C9 C8 C7 118.2(2) . . ?
C9 C8 C13 120.6(2) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.4(2) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0(2) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(2) . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C14 120.60(19) . . ?
C11 C12 C7 119.1(2) . . ?
C11 C12 C14 120.3(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 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C6 120.1(2) . . ?
C16 C15 C20 120.8(2) . . ?
C20 C15 C6 118.99(19) . . ?
C15 C16 C21 121.2(2) . . ?
C17 C16 C15 118.0(2) . . ?
C17 C16 C21 120.9(2) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.6(3) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.7(2) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.4(3) . . ?
C20 C19 H19 119.3 . . ?
C15 C20 C22 121.1(2) . . ?
C19 C20 C15 118.4(2) . . ?
C19 C20 C22 120.4(2) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 Fe1 113.12(14) . . ?
C28 C23 Fe1 129.19(13) . . ?
C28 C23 C24 117.69(17) . . ?
C23 C24 C29 117.18(17) . . ?
C25 C24 C23 122.08(18) . . ?
C25 C24 C29 120.69(17) . . ?
C24 C25 H25 120.9 . . ?
C26 C25 C24 118.17(17) . . ?
C26 C25 H25 120.9 . . ?
C25 C26 Cl2 119.10(15) . . ?
C25 C26 C27 121.86(18) . . ?
C27 C26 Cl2 119.04(16) . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 119.09(18) . . ?
C28 C27 H27 120.5 . . ?
C23 C28 C27 121.09(17) . . ?
C23 C28 C37 120.37(16) . . ?
C27 C28 C37 118.52(17) . . ?
C30 C29 C24 118.6(2) . . ?
C34 C29 C24 120.9(2) . . ?
C34 C29 C30 120.5(2) . . ?
C29 C30 C35 121.9(2) . . ?
C31 C30 C29 118.6(3) . . ?
C31 C30 C35 119.4(2) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 121.0(3) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 120.9(3) . . ?
C34 C33 H33 119.5 . . ?
C29 C34 C36 120.1(2) . . ?
C33 C34 C29 118.5(3) . . ?
C33 C34 C36 121.4(3) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C28 119.85(16) . . ?
C42 C37 C28 119.83(16) . . ?
C42 C37 C38 120.29(17) . . ?
C37 C38 C43 120.84(17) . . ?
C39 C38 C37 119.13(18) . . ?
C39 C38 C43 120.02(18) . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 121.04(19) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 120.3 . . ?
C41 C40 C39 119.37(18) . . ?
C41 C40 H40 120.3 . . ?
C40 C41 H41 119.4 . . ?
C40 C41 C42 121.11(19) . . ?
C42 C41 H41 119.4 . . ?
C37 C42 C44 120.90(17) . . ?
C41 C42 C37 119.04(18) . . ?
C41 C42 C44 120.03(18) . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 Fe2 C67 170.74(8) . . ?
C46 C45 Fe2 124.17(13) . . ?
C46 C45 C50 117.86(17) . . ?
C50 C45 Fe2 117.92(14) . . ?
C45 C46 C51 120.39(16) . . ?
C47 C46 C45 121.03(17) . . ?
C47 C46 C51 118.57(17) . . ?
C46 C47 H47 120.4 . . ?
C48 C47 C46 119.20(18) . . ?
C48 C47 H47 120.4 . . ?
C47 C48 Cl3 118.81(16) . . ?
C47 C48 C49 121.76(17) . . ?
C49 C48 Cl3 119.43(15) . . ?
C48 C49 H49 120.7 . . ?
C48 C49 C50 118.51(17) . . ?
C50 C49 H49 120.7 . . ?
C45 C50 C59 118.12(17) . . ?
C49 C50 C45 121.60(18) . . ?
C49 C50 C59 120.28(17) . . ?
C52 C51 C46 120.48(17) . . ?
C52 C51 C56 120.33(17) . . ?
C56 C51 C46 119.14(17) . . ?
C51 C52 C57 120.85(17) . . ?
C53 C52 C51 118.92(19) . . ?
C53 C52 C57 120.20(18) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 C52 121.23(19) . . ?
C54 C53 H53 119.4 . . ?
C53 C54 H54 120.2 . . ?
C53 C54 C55 119.58(19) . . ?
C55 C54 H54 120.2 . . ?
C54 C55 H55 119.6 . . ?
C54 C55 C56 120.84(19) . . ?
C56 C55 H55 119.6 . . ?
C51 C56 C58 120.75(17) . . ?
C55 C56 C51 119.10(18) . . ?
C55 C56 C58 120.12(19) . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C50 120.51(18) . . ?
C60 C59 C64 119.6(2) . . ?
C64 C59 C50 119.9(2) . . ?
C59 C60 C65 120.83(19) . . ?
C61 C60 C59 119.9(2) . . ?
C61 C60 C65 119.3(2) . . ?
C60 C61 H61 119.6 . . ?
C62 C61 C60 120.8(2) . . ?
C62 C61 H61 119.6 . . ?
C61 C62 H62 120.2 . . ?
C63 C62 C61 119.7(2) . . ?
C63 C62 H62 120.2 . . ?
C62 C63 H63 119.2 . . ?
C62 C63 C64 121.6(2) . . ?
C64 C63 H63 119.2 . . ?
C59 C64 C66 121.5(2) . . ?
C63 C64 C59 118.5(2) . . ?
C63 C64 C66 119.9(2) . . ?
C60 C65 H65A 109.5 . . ?
C60 C65 H65B 109.5 . . ?
C60 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 Fe2 107.06(13) . . ?
C68 C67 C72 117.48(17) . . ?
C72 C67 Fe2 135.30(15) . . ?
C67 C68 C73 115.71(16) . . ?
C69 C68 C67 122.42(18) . . ?
C69 C68 C73 121.86(17) . . ?
C68 C69 H69 121.1 . . ?
C70 C69 C68 117.81(18) . . ?
C70 C69 H69 121.1 . . ?
C69 C70 Cl4 118.10(16) . . ?
C69 C70 C71 122.27(17) . . ?
C71 C70 Cl4 119.63(15) . . ?
C70 C71 H71 120.5 . . ?
C70 C71 C72 119.07(18) . . ?
C72 C71 H71 120.5 . . ?
C67 C72 C81 118.30(17) . . ?
C71 C72 C67 120.94(18) . . ?
C71 C72 C81 120.72(17) . . ?
C74 C73 C68 120.08(18) . . ?
C74 C73 C78 121.2(2) . . ?
C78 C73 C68 118.59(19) . . ?
C73 C74 C79 121.3(2) . . ?
C75 C74 C73 118.0(2) . . ?
C75 C74 C79 120.8(2) . . ?
C74 C75 H75 119.5 . . ?
C76 C75 C74 121.0(3) . . ?
C76 C75 H75 119.5 . . ?
C75 C76 H76 119.9 . . ?
C77 C76 C75 120.2(2) . . ?
C77 C76 H76 119.9 . . ?
C76 C77 H77 119.4 . . ?
C76 C77 C78 121.2(3) . . ?
C78 C77 H77 119.4 . . ?
C73 C78 C80 121.7(2) . . ?
C77 C78 C73 118.4(2) . . ?
C77 C78 C80 119.9(2) . . ?
C74 C79 H79A 109.5 . . ?
C74 C79 H79B 109.5 . . ?
C74 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 C72 120.58(19) . . ?
C86 C81 C72 118.8(2) . . ?
C86 C81 C82 120.6(2) . . ?
C81 C82 C87 120.90(19) . . ?
C83 C82 C81 118.9(2) . . ?
C83 C82 C87 120.2(2) . . ?
C82 C83 H83 119.6 . . ?
C84 C83 C82 120.7(2) . . ?
C84 C83 H83 119.6 . . ?
C83 C84 H84 119.9 . . ?
C85 C84 C83 120.1(2) . . ?
C85 C84 H84 119.9 . . ?
C84 C85 H85 119.5 . . ?
C84 C85 C86 121.1(2) . . ?
C86 C85 H85 119.5 . . ?
C81 C86 C88 121.1(2) . . ?
C85 C86 C81 118.5(2) . . ?
C85 C86 C88 120.5(2) . . ?
C82 C87 H87A 109.5 . . ?
C82 C87 H87B 109.5 . . ?
C82 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C111 Fe3 C89 168.30(8) . . ?
C90 C89 Fe3 108.41(13) . . ?
C90 C89 C94 117.50(17) . . ?
C94 C89 Fe3 133.76(15) . . ?
C89 C90 C95 115.80(16) . . ?
C91 C90 C89 122.20(18) . . ?
C91 C90 C95 122.00(18) . . ?
C90 C91 H91 121.0 . . ?
C92 C91 C90 118.09(19) . . ?
C92 C91 H91 121.0 . . ?
C91 C92 Cl5 118.57(16) . . ?
C91 C92 C93 122.37(18) . . ?
C93 C92 Cl5 119.04(16) . . ?
C92 C93 H93 120.6 . . ?
C92 C93 C94 118.75(18) . . ?
C94 C93 H93 120.6 . . ?
C89 C94 C103 118.76(17) . . ?
C93 C94 C89 121.07(19) . . ?
C93 C94 C103 120.10(18) . . ?
C96 C95 C90 118.31(19) . . ?
C100 C95 C90 120.39(19) . . ?
C100 C95 C96 121.2(2) . . ?
C95 C96 C101 121.8(2) . . ?
C97 C96 C95 118.2(3) . . ?
C97 C96 C101 120.1(2) . . ?
C96 C97 H97 119.5 . . ?
C98 C97 C96 120.9(3) . . ?
C98 C97 H97 119.5 . . ?
C97 C98 H98 119.7 . . ?
C99 C98 C97 120.5(2) . . ?
C99 C98 H98 119.7 . . ?
C98 C99 H99 119.6 . . ?
C98 C99 C100 120.8(3) . . ?
C100 C99 H99 119.6 . . ?
C95 C100 C102 121.1(2) . . ?
C99 C100 C95 118.4(2) . . ?
C99 C100 C102 120.5(2) . . ?
C96 C101 H10A 109.5 . . ?
C96 C101 H10B 109.5 . . ?
C96 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C100 C102 H10D 109.5 . . ?
C100 C102 H10E 109.5 . . ?
C100 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C104 C103 C94 118.7(2) . . ?
C104 C103 C108 120.0(2) . . ?
C108 C103 C94 121.24(19) . . ?
C103 C104 C109 120.5(2) . . ?
C105 C104 C103 118.9(2) . . ?
C105 C104 C109 120.6(2) . . ?
C104 C105 H105 119.4 . . ?
C106 C105 C104 121.1(2) . . ?
C106 C105 H105 119.4 . . ?
C105 C106 H106 120.0 . . ?
C105 C106 C107 119.9(2) . . ?
C107 C106 H106 120.0 . . ?
C106 C107 H107 119.7 . . ?
C106 C107 C108 120.7(2) . . ?
C108 C107 H107 119.7 . . ?
C103 C108 C110 120.6(2) . . ?
C107 C108 C103 119.2(2) . . ?
C107 C108 C110 120.2(2) . . ?
C104 C109 H10G 109.5 . . ?
C104 C109 H10H 109.5 . . ?
C104 C109 H10I 109.5 . . ?
H10G C109 H10H 109.5 . . ?
H10G C109 H10I 109.5 . . ?
H10H C109 H10I 109.5 . . ?
C108 C110 H11A 109.5 . . ?
C108 C110 H11B 109.5 . . ?
C108 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C112 C111 Fe3 129.60(13) . . ?
C112 C111 C116 117.66(16) . . ?
C116 C111 Fe3 112.69(13) . . ?
C111 C112 C117 120.40(16) . . ?
C113 C112 C111 121.13(17) . . ?
C113 C112 C117 118.47(16) . . ?
C112 C113 H113 120.4 . . ?
C114 C113 C112 119.23(18) . . ?
C114 C113 H113 120.4 . . ?
C113 C114 Cl6 118.97(15) . . ?
C115 C114 Cl6 119.24(14) . . ?
C115 C114 C113 121.78(17) . . ?
C114 C115 H115 120.8 . . ?
C114 C115 C116 118.38(17) . . ?
C116 C115 H115 120.8 . . ?
C111 C116 C125 117.09(16) . . ?
C115 C116 C111 121.79(17) . . ?
C115 C116 C125 121.10(16) . . ?
C118 C117 C112 120.16(17) . . ?
C118 C117 C122 120.28(17) . . ?
C122 C117 C112 119.54(16) . . ?
C117 C118 C123 120.87(17) . . ?
C119 C118 C117 119.10(18) . . ?
C119 C118 C123 119.98(18) . . ?
C118 C119 H119 119.5 . . ?
C120 C119 C118 120.93(19) . . ?
C120 C119 H119 119.5 . . ?
C119 C120 H120 120.1 . . ?
C121 C120 C119 119.75(19) . . ?
C121 C120 H120 120.1 . . ?
C120 C121 H121 119.6 . . ?
C120 C121 C122 120.75(19) . . ?
C122 C121 H121 119.6 . . ?
C117 C122 C124 121.00(17) . . ?
C121 C122 C117 119.18(18) . . ?
C121 C122 C124 119.80(18) . . ?
C118 C123 H12A 109.5 . . ?
C118 C123 H12B 109.5 . . ?
C118 C123 H12C 109.5 . . ?
H12A C123 H12B 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
C122 C124 H12D 109.5 . . ?
C122 C124 H12E 109.5 . . ?
C122 C124 H12F 109.5 . . ?
H12D C124 H12E 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
C126 C125 C116 120.97(18) . . ?
C130 C125 C116 119.27(19) . . ?
C130 C125 C126 119.73(19) . . ?
C125 C126 C131 120.68(18) . . ?
C127 C126 C125 119.5(2) . . ?
C127 C126 C131 119.8(2) . . ?
C126 C127 H127 119.6 . . ?
C128 C127 C126 120.8(2) . . ?
C128 C127 H127 119.6 . . ?
C127 C128 H128 120.1 . . ?
C129 C128 C127 119.8(2) . . ?
C129 C128 H128 120.1 . . ?
C128 C129 H129 119.3 . . ?
C128 C129 C130 121.5(2) . . ?
C130 C129 H129 119.3 . . ?
C125 C130 C132 121.8(2) . . ?
C129 C130 C125 118.6(2) . . ?
C129 C130 C132 119.4(2) . . ?
C126 C131 H13D 109.5 . . ?
C126 C131 H13E 109.5 . . ?
C126 C131 H13F 109.5 . . ?
H13D C131 H13E 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C130 C132 H13G 109.5 . . ?
C130 C132 H13H 109.5 . . ?
C130 C132 H13I 109.5 . . ?
H13G C132 H13H 109.5 . . ?
H13G C132 H13I 109.5 . . ?
H13H C132 H13I 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 C2 C3 173.28(15) . . . . ?
Fe1 C1 C2 C7 -4.0(3) . . . . ?
Fe1 C1 C6 C5 -173.93(15) . . . . ?
Fe1 C1 C6 C15 2.7(2) . . . . ?
Fe1 C23 C24 C25 179.58(16) . . . . ?
Fe1 C23 C24 C29 -3.0(2) . . . . ?
Fe1 C23 C28 C27 178.94(14) . . . . ?
Fe1 C23 C28 C37 0.6(3) . . . . ?
Cl1 C4 C5 C6 178.35(14) . . . . ?
Cl2 C26 C27 C28 -179.89(14) . . . . ?
C1 C2 C3 C4 -0.8(3) . . . . ?
C1 C2 C7 C8 84.5(2) . . . . ?
C1 C2 C7 C12 -92.7(2) . . . . ?
C1 C6 C15 C16 78.6(2) . . . . ?
C1 C6 C15 C20 -97.9(2) . . . . ?
C2 C1 C6 C5 0.3(3) . . . . ?
C2 C1 C6 C15 176.85(17) . . . . ?
C2 C3 C4 Cl1 -177.74(15) . . . . ?
C2 C3 C4 C5 0.6(3) . . . . ?
C2 C7 C8 C9 -174.72(18) . . . . ?
C2 C7 C8 C13 6.1(3) . . . . ?
C2 C7 C12 C11 174.91(18) . . . . ?
C2 C7 C12 C14 -5.3(3) . . . . ?
C3 C2 C7 C8 -92.8(2) . . . . ?
C3 C2 C7 C12 90.0(2) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C4 C5 C6 C1 -0.4(3) . . . . ?
C4 C5 C6 C15 -176.87(18) . . . . ?
C5 C6 C15 C16 -104.8(2) . . . . ?
C5 C6 C15 C20 78.7(3) . . . . ?
C6 C1 C2 C3 0.4(3) . . . . ?
C6 C1 C2 C7 -176.94(17) . . . . ?
C6 C15 C16 C17 -174.9(2) . . . . ?
C6 C15 C16 C21 6.6(3) . . . . ?
C6 C15 C20 C19 176.7(2) . . . . ?
C6 C15 C20 C22 -3.7(3) . . . . ?
C7 C2 C3 C4 176.45(18) . . . . ?
C7 C8 C9 C10 -0.7(3) . . . . ?
C8 C7 C12 C11 -2.2(3) . . . . ?
C8 C7 C12 C14 177.63(19) . . . . ?
C8 C9 C10 C11 -1.2(3) . . . . ?
C9 C10 C11 C12 1.5(3) . . . . ?
C10 C11 C12 C7 0.2(3) . . . . ?
C10 C11 C12 C14 -179.6(2) . . . . ?
C12 C7 C8 C9 2.4(3) . . . . ?
C12 C7 C8 C13 -176.75(19) . . . . ?
C13 C8 C9 C10 178.5(2) . . . . ?
C15 C16 C17 C18 -2.1(4) . . . . ?
C16 C15 C20 C19 0.3(3) . . . . ?
C16 C15 C20 C22 179.8(2) . . . . ?
C16 C17 C18 C19 0.8(4) . . . . ?
C17 C18 C19 C20 1.1(4) . . . . ?
C18 C19 C20 C15 -1.6(4) . . . . ?
C18 C19 C20 C22 178.9(3) . . . . ?
C20 C15 C16 C17 1.5(3) . . . . ?
C20 C15 C16 C21 -177.0(2) . . . . ?
C21 C16 C17 C18 176.4(3) . . . . ?
C23 C24 C25 C26 1.7(3) . . . . ?
C23 C24 C29 C30 -70.9(3) . . . . ?
C23 C24 C29 C34 107.1(2) . . . . ?
C23 C28 C37 C38 -105.1(2) . . . . ?
C23 C28 C37 C42 76.5(2) . . . . ?
C24 C23 C28 C27 -0.4(3) . . . . ?
C24 C23 C28 C37 -178.81(17) . . . . ?
C24 C25 C26 Cl2 178.56(15) . . . . ?
C24 C25 C26 C27 -1.0(3) . . . . ?
C24 C29 C30 C31 176.1(2) . . . . ?
C24 C29 C30 C35 -6.5(3) . . . . ?
C24 C29 C34 C33 -176.9(2) . . . . ?
C24 C29 C34 C36 2.9(3) . . . . ?
C25 C24 C29 C30 106.6(2) . . . . ?
C25 C24 C29 C34 -75.5(3) . . . . ?
C25 C26 C27 C28 -0.3(3) . . . . ?
C26 C27 C28 C23 1.1(3) . . . . ?
C26 C27 C28 C37 179.48(17) . . . . ?
C27 C28 C37 C38 76.5(2) . . . . ?
C27 C28 C37 C42 -101.9(2) . . . . ?
C28 C23 C24 C25 -1.0(3) . . . . ?
C28 C23 C24 C29 176.47(18) . . . . ?
C28 C37 C38 C39 -179.41(18) . . . . ?
C28 C37 C38 C43 -0.7(3) . . . . ?
C28 C37 C42 C41 178.48(18) . . . . ?
C28 C37 C42 C44 0.2(3) . . . . ?
C29 C24 C25 C26 -175.7(2) . . . . ?
C29 C30 C31 C32 1.1(4) . . . . ?
C30 C29 C34 C33 1.0(3) . . . . ?
C30 C29 C34 C36 -179.2(2) . . . . ?
C30 C31 C32 C33 0.6(4) . . . . ?
C31 C32 C33 C34 -1.5(4) . . . . ?
C32 C33 C34 C29 0.7(4) . . . . ?
C32 C33 C34 C36 -179.1(3) . . . . ?
C34 C29 C30 C31 -1.9(3) . . . . ?
C34 C29 C30 C35 175.6(2) . . . . ?
C35 C30 C31 C32 -176.4(2) . . . . ?
C37 C38 C39 C40 1.4(3) . . . . ?
C38 C37 C42 C41 0.2(3) . . . . ?
C38 C37 C42 C44 -178.10(18) . . . . ?
C38 C39 C40 C41 -0.9(3) . . . . ?
C39 C40 C41 C42 -0.1(3) . . . . ?
C40 C41 C42 C37 0.4(3) . . . . ?
C40 C41 C42 C44 178.7(2) . . . . ?
C42 C37 C38 C39 -1.1(3) . . . . ?
C42 C37 C38 C43 177.60(18) . . . . ?
C43 C38 C39 C40 -177.2(2) . . . . ?
Fe2 C45 C46 C47 175.80(14) . . . . ?
Fe2 C45 C46 C51 -4.5(3) . . . . ?
Fe2 C45 C50 C49 -177.70(15) . . . . ?
Fe2 C45 C50 C59 1.8(2) . . . . ?
Fe2 C67 C68 C69 -175.93(15) . . . . ?
Fe2 C67 C68 C73 2.9(2) . . . . ?
Fe2 C67 C72 C71 175.61(16) . . . . ?
Fe2 C67 C72 C81 -2.2(3) . . . . ?
Cl3 C48 C49 C50 178.16(15) . . . . ?
Cl4 C70 C71 C72 -178.64(15) . . . . ?
C45 C46 C47 C48 1.7(3) . . . . ?
C45 C46 C51 C52 80.5(2) . . . . ?
C45 C46 C51 C56 -102.0(2) . . . . ?
C45 C50 C59 C60 108.3(2) . . . . ?
C45 C50 C59 C64 -70.3(2) . . . . ?
C46 C45 C50 C49 -0.1(3) . . . . ?
C46 C45 C50 C59 179.41(17) . . . . ?
C46 C47 C48 Cl3 -179.84(15) . . . . ?
C46 C47 C48 C49 0.0(3) . . . . ?
C46 C51 C52 C53 177.49(18) . . . . ?
C46 C51 C52 C57 -0.4(3) . . . . ?
C46 C51 C56 C55 -177.66(17) . . . . ?
C46 C51 C56 C58 0.4(3) . . . . ?
C47 C46 C51 C52 -99.7(2) . . . . ?
C47 C46 C51 C56 77.8(2) . . . . ?
C47 C48 C49 C50 -1.7(3) . . . . ?
C48 C49 C50 C45 1.7(3) . . . . ?
C48 C49 C50 C59 -177.79(18) . . . . ?
C49 C50 C59 C60 -72.2(3) . . . . ?
C49 C50 C59 C64 109.3(2) . . . . ?
C50 C45 C46 C47 -1.6(3) . . . . ?
C50 C45 C46 C51 178.12(17) . . . . ?
C50 C59 C60 C61 -177.15(19) . . . . ?
C50 C59 C60 C65 3.1(3) . . . . ?
C50 C59 C64 C63 176.53(18) . . . . ?
C50 C59 C64 C66 -6.3(3) . . . . ?
C51 C46 C47 C48 -178.05(18) . . . . ?
C51 C52 C53 C54 -0.2(3) . . . . ?
C52 C51 C56 C55 -0.2(3) . . . . ?
C52 C51 C56 C58 177.86(19) . . . . ?
C52 C53 C54 C55 0.5(3) . . . . ?
C53 C54 C55 C56 -0.6(3) . . . . ?
C54 C55 C56 C51 0.5(3) . . . . ?
C54 C55 C56 C58 -177.59(19) . . . . ?
C56 C51 C52 C53 0.0(3) . . . . ?
C56 C51 C52 C57 -177.85(18) . . . . ?
C57 C52 C53 C54 177.7(2) . . . . ?
C59 C60 C61 C62 0.2(3) . . . . ?
C60 C59 C64 C63 -2.0(3) . . . . ?
C60 C59 C64 C66 175.13(19) . . . . ?
C60 C61 C62 C63 -1.1(4) . . . . ?
C61 C62 C63 C64 0.4(4) . . . . ?
C62 C63 C64 C59 1.1(3) . . . . ?
C62 C63 C64 C66 -176.0(2) . . . . ?
C64 C59 C60 C61 1.4(3) . . . . ?
C64 C59 C60 C65 -178.42(19) . . . . ?
C65 C60 C61 C62 180.0(2) . . . . ?
C67 C68 C69 C70 -1.0(3) . . . . ?
C67 C68 C73 C74 -96.1(2) . . . . ?
C67 C68 C73 C78 79.8(2) . . . . ?
C67 C72 C81 C82 -89.2(2) . . . . ?
C67 C72 C81 C86 87.9(2) . . . . ?
C68 C67 C72 C71 0.8(3) . . . . ?
C68 C67 C72 C81 -176.99(18) . . . . ?
C68 C69 C70 Cl4 179.68(14) . . . . ?
C68 C69 C70 C71 0.7(3) . . . . ?
C68 C73 C74 C75 175.13(19) . . . . ?
C68 C73 C74 C79 -5.2(3) . . . . ?
C68 C73 C78 C77 -174.2(2) . . . . ?
C68 C73 C78 C80 6.3(3) . . . . ?
C69 C68 C73 C74 82.8(2) . . . . ?
C69 C68 C73 C78 -101.3(2) . . . . ?
C69 C70 C71 C72 0.3(3) . . . . ?
C70 C71 C72 C67 -1.1(3) . . . . ?
C70 C71 C72 C81 176.68(18) . . . . ?
C71 C72 C81 C82 92.9(2) . . . . ?
C71 C72 C81 C86 -89.9(2) . . . . ?
C72 C67 C68 C69 0.2(3) . . . . ?
C72 C67 C68 C73 179.07(17) . . . . ?
C72 C81 C82 C83 175.06(18) . . . . ?
C72 C81 C82 C87 -5.0(3) . . . . ?
C72 C81 C86 C85 -174.98(18) . . . . ?
C72 C81 C86 C88 4.8(3) . . . . ?
C73 C68 C69 C70 -179.76(18) . . . . ?
C73 C74 C75 C76 -0.4(3) . . . . ?
C74 C73 C78 C77 1.7(3) . . . . ?
C74 C73 C78 C80 -177.8(2) . . . . ?
C74 C75 C76 C77 0.5(4) . . . . ?
C75 C76 C77 C78 0.5(4) . . . . ?
C76 C77 C78 C73 -1.6(4) . . . . ?
C76 C77 C78 C80 177.9(2) . . . . ?
C78 C73 C74 C75 -0.7(3) . . . . ?
C78 C73 C74 C79 178.9(2) . . . . ?
C79 C74 C75 C76 179.9(2) . . . . ?
C81 C82 C83 C84 0.0(3) . . . . ?
C82 C81 C86 C85 2.2(3) . . . . ?
C82 C81 C86 C88 -178.05(19) . . . . ?
C82 C83 C84 C85 2.0(3) . . . . ?
C83 C84 C85 C86 -1.9(3) . . . . ?
C84 C85 C86 C81 -0.2(3) . . . . ?
C84 C85 C86 C88 -180.0(2) . . . . ?
C86 C81 C82 C83 -2.1(3) . . . . ?
C86 C81 C82 C87 177.90(19) . . . . ?
C87 C82 C83 C84 180.0(2) . . . . ?
Fe3 C89 C90 C91 -173.25(15) . . . . ?
Fe3 C89 C90 C95 5.5(2) . . . . ?
Fe3 C89 C94 C93 172.86(16) . . . . ?
Fe3 C89 C94 C103 -4.0(3) . . . . ?
Fe3 C111 C112 C113 176.19(14) . . . . ?
Fe3 C111 C112 C117 -3.0(3) . . . . ?
Fe3 C111 C116 C115 -178.20(14) . . . . ?
Fe3 C111 C116 C125 0.2(2) . . . . ?
Cl5 C92 C93 C94 -177.51(15) . . . . ?
Cl6 C114 C115 C116 177.83(14) . . . . ?
C89 C90 C91 C92 -1.4(3) . . . . ?
C89 C90 C95 C96 76.7(2) . . . . ?
C89 C90 C95 C100 -99.9(2) . . . . ?
C89 C94 C103 C104 83.6(2) . . . . ?
C89 C94 C103 C108 -94.0(2) . . . . ?
C90 C89 C94 C93 0.3(3) . . . . ?
C90 C89 C94 C103 -176.55(18) . . . . ?
C90 C91 C92 Cl5 178.86(15) . . . . ?
C90 C91 C92 C93 0.3(3) . . . . ?
C90 C95 C96 C97 -174.7(2) . . . . ?
C90 C95 C96 C101 6.2(3) . . . . ?
C90 C95 C100 C99 175.74(19) . . . . ?
C90 C95 C100 C102 -4.7(3) . . . . ?
C91 C90 C95 C96 -104.5(2) . . . . ?
C91 C90 C95 C100 78.9(3) . . . . ?
C91 C92 C93 C94 1.0(3) . . . . ?
C92 C93 C94 C89 -1.3(3) . . . . ?
C92 C93 C94 C103 175.51(19) . . . . ?
C93 C94 C103 C104 -93.3(2) . . . . ?
C93 C94 C103 C108 89.1(2) . . . . ?
C94 C89 C90 C91 1.1(3) . . . . ?
C94 C89 C90 C95 179.83(17) . . . . ?
C94 C103 C104 C105 -175.10(18) . . . . ?
C94 C103 C104 C109 6.0(3) . . . . ?
C94 C103 C108 C107 175.65(18) . . . . ?
C94 C103 C108 C110 -4.6(3) . . . . ?
C95 C90 C91 C92 179.91(18) . . . . ?
C95 C96 C97 C98 -1.7(4) . . . . ?
C96 C95 C100 C99 -0.7(3) . . . . ?
C96 C95 C100 C102 178.9(2) . . . . ?
C96 C97 C98 C99 0.5(4) . . . . ?
C97 C98 C99 C100 0.7(4) . . . . ?
C98 C99 C100 C95 -0.6(4) . . . . ?
C98 C99 C100 C102 179.8(3) . . . . ?
C100 C95 C96 C97 1.8(3) . . . . ?
C100 C95 C96 C101 -177.3(2) . . . . ?
C101 C96 C97 C98 177.4(3) . . . . ?
C103 C104 C105 C106 -1.0(3) . . . . ?
C104 C103 C108 C107 -1.9(3) . . . . ?
C104 C103 C108 C110 177.84(19) . . . . ?
C104 C105 C106 C107 -1.1(4) . . . . ?
C105 C106 C107 C108 1.7(3) . . . . ?
C106 C107 C108 C103 -0.2(3) . . . . ?
C106 C107 C108 C110 -180.0(2) . . . . ?
C108 C103 C104 C105 2.5(3) . . . . ?
C108 C103 C104 C109 -176.37(19) . . . . ?
C109 C104 C105 C106 177.9(2) . . . . ?
C111 C112 C113 C114 1.5(3) . . . . ?
C111 C112 C117 C118 77.2(2) . . . . ?
C111 C112 C117 C122 -104.3(2) . . . . ?
C111 C116 C125 C126 111.0(2) . . . . ?
C111 C116 C125 C130 -66.9(2) . . . . ?
C112 C111 C116 C115 -0.4(3) . . . . ?
C112 C111 C116 C125 177.99(17) . . . . ?
C112 C113 C114 Cl6 -179.36(14) . . . . ?
C112 C113 C114 C115 -0.3(3) . . . . ?
C112 C117 C118 C119 179.20(18) . . . . ?
C112 C117 C118 C123 1.7(3) . . . . ?
C112 C117 C122 C121 -179.18(17) . . . . ?
C112 C117 C122 C124 -0.8(3) . . . . ?
C113 C112 C117 C118 -102.0(2) . . . . ?
C113 C112 C117 C122 76.5(2) . . . . ?
C113 C114 C115 C116 -1.2(3) . . . . ?
C114 C115 C116 C111 1.6(3) . . . . ?
C114 C115 C116 C125 -176.73(18) . . . . ?
C115 C116 C125 C126 -70.6(2) . . . . ?
C115 C116 C125 C130 111.5(2) . . . . ?
C116 C111 C112 C113 -1.2(3) . . . . ?
C116 C111 C112 C117 179.66(16) . . . . ?
C116 C125 C126 C127 -176.19(18) . . . . ?
C116 C125 C126 C131 3.7(3) . . . . ?
C116 C125 C130 C129 175.28(18) . . . . ?
C116 C125 C130 C132 -8.7(3) . . . . ?
C117 C112 C113 C114 -179.29(17) . . . . ?
C117 C118 C119 C120 -0.4(3) . . . . ?
C118 C117 C122 C121 -0.7(3) . . . . ?
C118 C117 C122 C124 177.74(18) . . . . ?
C118 C119 C120 C121 0.0(3) . . . . ?
C119 C120 C121 C122 0.0(3) . . . . ?
C120 C121 C122 C117 0.3(3) . . . . ?
C120 C121 C122 C124 -178.1(2) . . . . ?
C122 C117 C118 C119 0.7(3) . . . . ?
C122 C117 C118 C123 -176.81(18) . . . . ?
C123 C118 C119 C120 177.2(2) . . . . ?
C125 C126 C127 C128 0.3(3) . . . . ?
C126 C125 C130 C129 -2.6(3) . . . . ?
C126 C125 C130 C132 173.45(19) . . . . ?
C126 C127 C128 C129 -1.2(4) . . . . ?
C127 C128 C129 C130 0.2(4) . . . . ?
C128 C129 C130 C125 1.7(3) . . . . ?
C128 C129 C130 C132 -174.4(2) . . . . ?
C130 C125 C126 C127 1.6(3) . . . . ?
C130 C125 C126 C131 -178.46(19) . . . . ?
C131 C126 C127 C128 -179.6(2) . . . . ?

_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_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 1.534
_oxdiff_exptl_absorpt_empirical_full_min 0.654
####################################################################### 
# 
# 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_feajvb
_database_code_depnum_ccdc_archive 'CCDC 2184651'
loop_
_audit_author_name
_audit_author_address
'Stephen P. Argent'
;University of Nottingham
United Kingdom
;
_audit_update_record             
;
2022-07-07 deposited with the CCDC.	2022-11-08 downloaded from the CCDC.
;
_nottingham_internal_coll_name   FEAJVB
_nottingham_internal_coll_number 16218
_nottingham_internal_coll_client AJV/DLK
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'ofand \w scans'
_nottingham_internal_coll_frame_time 'degrees,, 7.50, 30.00'
_nottingham_internal_coll_frame_width 'in, 1.00'
_nottingham_internal_coll_user   pcxav1
_nottingham_internal_coll_date   04/07/2016
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'GVA, PL13110002'
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 05/07/2016
_nottingham_internal_process_user pcxav1
_nottingham_internal_solution_date 05/07/2016
_nottingham_internal_solution_user pcxav1
_nottingham_internal_refinement_date 05/07/2016
_nottingham_internal_refinement_user pcxav1
_nottingham_internal_self_archive_date 05/07/2016
_nottingham_internal_self_validation_date 05/07/2016
_nottingham_internal_self_validation_user pcxav1
_nottingham_internal_validation_date ?
_nottingham_internal_validation_user ?
_nottingham_internal_archive_date ?
_refine_special_details          ?
_audit_creation_date             2022-03-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H58 Fe Si2'
_chemical_formula_sum            'C50 H58 Fe Si2'
_chemical_formula_weight         770.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H58 Fe Si2'
_chemical_oxdiff_usercomment     
'FEAJVB #16218 GVA-1028 IN FOMBLIN ON A MICROMOUNT FOR AJV/DLK'
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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   25.4389(10)
_cell_length_b                   11.5117(4)
_cell_length_c                   47.1469(18)
_cell_angle_alpha                90
_cell_angle_beta                 102.414(4)
_cell_angle_gamma                90
_cell_volume                     13483.9(9)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    12436
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.8460
_cell_measurement_theta_min      4.1960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.424
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_T_min  0.442
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
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 yellowish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4944
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 0 23 0.2425
0 7 1 0.0727
1 -7 1 0.0550
-8 -1 -23 0.1797
15 0 -18 0.0592
10 5 7 0.1580
10 6 -10 0.0768
-15 0 17 0.0010
-4 -5 22 0.1275
-10 -5 -4 0.0812

_exptl_crystal_recrystallization_method 'Recrystallised from hexane at 0'
_exptl_crystal_size_max          0.444
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.068
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
7.9991 0.0037 22.9971 -0.1041 0.1813 0.9784
-0.0047 6.9993 0.9958 0.4352 -0.7995 0.2249
0.5704 -7.4624 0.5910 -0.4710 0.8656 -0.1698
-7.9984 -1.0035 -22.9966 0.0435 -0.0653 -1.0065
14.9893 -0.0041 -17.9980 -0.8860 -0.4424 0.0768
9.9922 5.0000 6.9962 -0.0732 -0.6320 0.7377
9.9890 5.9968 -10.0024 -0.2047 -0.9656 0.2768
-14.9895 0.0039 16.9981 0.8747 0.4296 -0.1056
-3.9912 -4.9952 22.0003 0.1279 0.9184 0.3340
-9.9918 -4.9995 -3.9965 0.1071 0.6704 -0.6514

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1280
_diffrn_reflns_av_unetI/netI     0.0721
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            79133
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.656
_diffrn_reflns_theta_min         3.558
_diffrn_ambient_environment      'N2 gas'
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 4.2207
_diffrn_detector_type            'Agilent Diffraction Titan S2 detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  28.00   1.00    7.50    --  -43.06  38.00-180.00   78
  2  ω    -50.00  28.00   1.00    7.50    --  -43.06  38.00 -60.00   78
  3  ω      2.00  96.00   1.00    7.50    --   43.06-125.00-180.00   94
  4  ω     19.00 112.00   1.00    7.50    --   43.06  57.00-150.00   93
  5  ω     20.00 114.00   1.00    7.50    --   43.06  38.00  30.00   94
  6  ω     23.00 109.00   1.00   30.00    --  103.63 -94.00  60.00   86
  7  ω     73.00 175.00   1.00   30.00    --  103.63 125.00 120.00  102
  8  ω     31.00  91.00   1.00   30.00    --  103.63 -30.00-150.00   60
  9  ω     31.00  91.00   1.00   30.00    --  103.63 -30.00-120.00   60
 10  ω     81.00 172.00   1.00   30.00    --  103.63  45.00-180.00   91
 11  ω     32.00 122.00   1.00   30.00    --  103.63-125.00-120.00   90
 12  ω     35.00  98.00   1.00   30.00    --  103.63 -45.00  60.00   63
 13  ω     13.00 115.00   1.00    7.50    --   43.06  77.00  30.00  102
 14  ω     19.00 112.00   1.00    7.50    --   43.06  57.00 -90.00   93
 15  ω     19.00 112.00   1.00    7.50    --   43.06  57.00 120.00   93
 16  ω     80.00 176.00   1.00   30.00    --  103.63  30.00 120.00   96
 17  ω     68.00 178.00   1.00   30.00    --  103.63  15.00 -60.00  110
 18  ω     73.00 175.00   1.00   30.00    --  103.63  77.00-150.00  102
 19  ω     23.00  92.00   1.00   30.00    --  103.63 -94.00 -90.00   69
 20  ω     81.00 172.00   1.00   30.00    --  103.63  45.00 -30.00   91
 21  ω     80.00 176.00   1.00   30.00    --  103.63  30.00  30.00   96
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, Titan S2'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0455248000
_diffrn_orient_matrix_UB_12      0.0605347000
_diffrn_orient_matrix_UB_13      0.0112986000
_diffrn_orient_matrix_UB_21      -0.0141486000
_diffrn_orient_matrix_UB_22      -0.1160624000
_diffrn_orient_matrix_UB_23      0.0128244000
_diffrn_orient_matrix_UB_31      0.0396527000
_diffrn_orient_matrix_UB_32      0.0280662000
_diffrn_orient_matrix_UB_33      0.0287497000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_wavelength_determination fundamental
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_source_target            Cu
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9834
_reflns_number_total             13471
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         13471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0844
_refine_ls_restrained_S_all      1.062
_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)+(0.0553P)²+89.0368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1951
_refine_ls_wR_factor_ref         0.2115
_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 Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C10(H10), C11(H11), C17(H17), C18(H18), C19(H19),
 C25(H25), C27(H27), C31(H31), C32(H32), C33(H33), C39(H39), C40(H40), C41(H41),
  C53(H53), C55(H55), C59(H59), C60(H60), C61(H61), C67(H67), C68(H68), C69(H69)
2.b Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c), C14(H14a,H14b,H14c), C21(H21a,H21b,H21c), C22(H22a,H22b,
 H22c), C35(H35a,H35b,H35c), C36(H36a,H36b,H36c), C43(H43a,H43b,H43c), C44(H44a,
 H44b,H44c), C45(H45a,H45b,H45c), C46(H46a,H46b,H46c), C47(H47a,H47b,H47c),
 C48(H48a,H48b,H48c), C49(H49a,H49b,H49c), C50(H50a,H50b,H50c), C63(H63a,H63b,
 H63c), C64(H64a,H64b,H64c), C71(H71a,H71b,H71c), C72(H72a,H72b,H72c), C73(H73a,
 H73b,H73c), C74(H74a,H74b,H74c), C75(H75a,H75b,H75c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.33379(3) 1.01837(7) 0.58156(2) 0.03240(19) Uani 1 1 d . . . . .
Si1 Si 0.06380(5) 0.98976(12) 0.56016(3) 0.0311(3) Uani 1 1 d . . . . .
Si2 Si 0.60483(4) 0.98280(11) 0.60862(2) 0.0256(3) Uani 1 1 d . . . . .
C1 C 0.25282(15) 1.0330(4) 0.57584(8) 0.0218(8) Uani 1 1 d . . . . .
C2 C 0.22604(16) 0.9467(4) 0.55743(8) 0.0223(8) Uani 1 1 d . . . . .
C3 C 0.16980(16) 0.9349(4) 0.55167(8) 0.0249(9) Uani 1 1 d . . . . .
H3 H 0.152986 0.874801 0.539137 0.030 Uiso 1 1 calc R U . . .
C4 C 0.13845(15) 1.0102(4) 0.56411(8) 0.0238(8) Uani 1 1 d . . . . .
C5 C 0.16462(17) 1.0982(4) 0.58220(9) 0.0265(9) Uani 1 1 d . . . . .
H5 H 0.143863 1.151047 0.590732 0.032 Uiso 1 1 calc R U . . .
C6 C 0.22096(16) 1.1104(4) 0.58809(8) 0.0227(8) Uani 1 1 d . . . . .
C7 C 0.26092(16) 0.8626(4) 0.54544(9) 0.0256(9) Uani 1 1 d . . . . .
C8 C 0.26828(18) 0.7488(4) 0.55672(10) 0.0305(9) Uani 1 1 d . . . . .
C9 C 0.3028(2) 0.6739(5) 0.54674(11) 0.0384(11) Uani 1 1 d . . . . .
H9 H 0.307538 0.597182 0.554301 0.046 Uiso 1 1 calc R U . . .
C10 C 0.3305(2) 0.7083(5) 0.52602(11) 0.0435(13) Uani 1 1 d . . . . .
H10 H 0.354512 0.656297 0.519651 0.052 Uiso 1 1 calc R U . . .
C11 C 0.3229(2) 0.8190(5) 0.51463(10) 0.0402(12) Uani 1 1 d . . . . .
H11 H 0.341352 0.841781 0.500036 0.048 Uiso 1 1 calc R U . . .
C12 C 0.28866(18) 0.8985(4) 0.52405(9) 0.0307(10) Uani 1 1 d . . . . .
C13 C 0.2384(2) 0.7083(5) 0.57927(12) 0.0427(12) Uani 1 1 d . . . . .
H13A H 0.243113 0.765105 0.595092 0.064 Uiso 1 1 calc R U . . .
H13B H 0.252677 0.632909 0.586986 0.064 Uiso 1 1 calc R U . . .
H13C H 0.200049 0.700552 0.570380 0.064 Uiso 1 1 calc R U . . .
C14 C 0.2795(2) 1.0160(5) 0.51007(11) 0.0405(12) Uani 1 1 d . . . . .
H14A H 0.240779 1.031744 0.504658 0.061 Uiso 1 1 calc R U . . .
H14B H 0.294683 1.017622 0.492650 0.061 Uiso 1 1 calc R U . . .
H14C H 0.297079 1.075389 0.523776 0.061 Uiso 1 1 calc R U . . .
C15 C 0.24647(15) 1.2071(4) 0.60727(9) 0.0242(8) Uani 1 1 d . . . . .
C16 C 0.26375(17) 1.3067(4) 0.59498(9) 0.0282(9) Uani 1 1 d . . . . .
C17 C 0.28809(19) 1.3961(4) 0.61306(11) 0.0353(10) Uani 1 1 d . . . . .
H17 H 0.299203 1.464617 0.604748 0.042 Uiso 1 1 calc R U . . .
C18 C 0.29629(19) 1.3866(4) 0.64288(11) 0.0366(11) Uani 1 1 d . . . . .
H18 H 0.313058 1.447953 0.654990 0.044 Uiso 1 1 calc R U . . .
C19 C 0.28003(18) 1.2876(4) 0.65500(10) 0.0328(10) Uani 1 1 d . . . . .
H19 H 0.286323 1.280848 0.675538 0.039 Uiso 1 1 calc R U . . .
C20 C 0.25460(17) 1.1973(4) 0.63778(9) 0.0283(9) Uani 1 1 d . . . . .
C21 C 0.2562(2) 1.3193(4) 0.56239(10) 0.0369(11) Uani 1 1 d . . . . .
H21A H 0.283272 1.272633 0.555621 0.055 Uiso 1 1 calc R U . . .
H21B H 0.260222 1.401091 0.557515 0.055 Uiso 1 1 calc R U . . .
H21C H 0.220120 1.292299 0.552950 0.055 Uiso 1 1 calc R U . . .
C22 C 0.2353(2) 1.0915(4) 0.65121(10) 0.0370(11) Uani 1 1 d . . . . .
H22A H 0.196084 1.095109 0.648778 0.056 Uiso 1 1 calc R U . . .
H22B H 0.252125 1.088866 0.671945 0.056 Uiso 1 1 calc R U . . .
H22C H 0.245066 1.021636 0.641649 0.056 Uiso 1 1 calc R U . . .
C23 C 0.41475(15) 1.0272(4) 0.58823(8) 0.0209(8) Uani 1 1 d . . . . .
C24 C 0.44142(16) 0.9457(4) 0.60892(8) 0.0213(8) Uani 1 1 d . . . . .
C25 C 0.49716(16) 0.9330(4) 0.61533(8) 0.0217(8) Uani 1 1 d . . . . .
H25 H 0.513348 0.876874 0.629274 0.026 Uiso 1 1 calc R U . . .
C26 C 0.52974(15) 1.0013(4) 0.60157(8) 0.0221(8) Uani 1 1 d . . . . .
C27 C 0.50387(16) 1.0847(4) 0.58160(8) 0.0236(8) Uani 1 1 d . . . . .
H27 H 0.525081 1.134074 0.572419 0.028 Uiso 1 1 calc R U . . .
C28 C 0.44816(16) 1.0972(4) 0.57484(8) 0.0214(8) Uani 1 1 d . . . . .
C29 C 0.40664(17) 0.8750(4) 0.62429(9) 0.0259(9) Uani 1 1 d . . . . .
C30 C 0.37955(17) 0.9295(4) 0.64379(9) 0.0312(10) Uani 1 1 d . . . . .
C31 C 0.3460(2) 0.8621(5) 0.65739(11) 0.0429(13) Uani 1 1 d . . . . .
H31 H 0.327304 0.898108 0.670448 0.051 Uiso 1 1 calc R U . . .
C32 C 0.3398(2) 0.7444(6) 0.65208(13) 0.0526(15) Uani 1 1 d . . . . .
H32 H 0.316750 0.700092 0.661302 0.063 Uiso 1 1 calc R U . . .
C33 C 0.3672(2) 0.6914(5) 0.63329(12) 0.0453(13) Uani 1 1 d . . . . .
H33 H 0.363257 0.610215 0.629939 0.054 Uiso 1 1 calc R U . . .
C34 C 0.40037(19) 0.7550(4) 0.61922(10) 0.0338(10) Uani 1 1 d . . . . .
C35 C 0.3867(2) 1.0557(5) 0.65137(10) 0.0369(11) Uani 1 1 d . . . . .
H35A H 0.425017 1.075604 0.655019 0.055 Uiso 1 1 calc R U . . .
H35B H 0.372823 1.071534 0.668833 0.055 Uiso 1 1 calc R U . . .
H35C H 0.366901 1.102633 0.635211 0.055 Uiso 1 1 calc R U . . .
C36 C 0.4304(2) 0.6939(4) 0.59884(12) 0.0433(12) Uani 1 1 d . . . . .
H36A H 0.429384 0.742303 0.581626 0.065 Uiso 1 1 calc R U . . .
H36B H 0.413196 0.619010 0.592907 0.065 Uiso 1 1 calc R U . . .
H36C H 0.467862 0.681145 0.608850 0.065 Uiso 1 1 calc R U . . .
C37 C 0.42279(16) 1.1884(4) 0.55352(9) 0.0256(9) Uani 1 1 d . . . . .
C38 C 0.41542(18) 1.1673(5) 0.52360(9) 0.0337(10) Uani 1 1 d . . . . .
C39 C 0.3912(2) 1.2546(5) 0.50437(11) 0.0446(14) Uani 1 1 d . . . . .
H39 H 0.384652 1.240664 0.484050 0.053 Uiso 1 1 calc R U . . .
C40 C 0.3768(2) 1.3590(5) 0.51414(13) 0.0501(15) Uani 1 1 d . . . . .
H40 H 0.360959 1.417182 0.500694 0.060 Uiso 1 1 calc R U . . .
C41 C 0.3854(2) 1.3799(5) 0.54374(13) 0.0468(14) Uani 1 1 d . . . . .
H41 H 0.376050 1.453214 0.550517 0.056 Uiso 1 1 calc R U . . .
C42 C 0.40758(17) 1.2945(4) 0.56360(10) 0.0321(10) Uani 1 1 d . . . . .
C43 C 0.4331(3) 1.0551(5) 0.51261(11) 0.0504(14) Uani 1 1 d . . . . .
H43A H 0.472455 1.053270 0.516051 0.076 Uiso 1 1 calc R U . . .
H43B H 0.417871 1.048319 0.491737 0.076 Uiso 1 1 calc R U . . .
H43C H 0.420467 0.990177 0.522840 0.076 Uiso 1 1 calc R U . . .
C44 C 0.4151(2) 1.3187(4) 0.59581(11) 0.0394(11) Uani 1 1 d . . . . .
H44A H 0.387470 1.277406 0.603462 0.059 Uiso 1 1 calc R U . . .
H44B H 0.411933 1.402382 0.598895 0.059 Uiso 1 1 calc R U . . .
H44C H 0.450843 1.292062 0.605899 0.059 Uiso 1 1 calc R U . . .
C45 C 0.0520(2) 0.9465(6) 0.59656(12) 0.0490(14) Uani 1 1 d . . . . .
H45A H 0.067837 0.869789 0.601808 0.074 Uiso 1 1 calc R U . . .
H45B H 0.013255 0.943599 0.595791 0.074 Uiso 1 1 calc R U . . .
H45C H 0.068858 1.003566 0.611144 0.074 Uiso 1 1 calc R U . . .
C46 C 0.0396(2) 0.8747(6) 0.53272(13) 0.0559(16) Uani 1 1 d . . . . .
H46A H 0.046331 0.898640 0.513877 0.084 Uiso 1 1 calc R U . . .
H46B H 0.000904 0.862706 0.531016 0.084 Uiso 1 1 calc R U . . .
H46C H 0.058825 0.802039 0.538831 0.084 Uiso 1 1 calc R U . . .
C47 C 0.0274(2) 1.1296(5) 0.54949(12) 0.0469(13) Uani 1 1 d . . . . .
H47A H 0.040343 1.188624 0.564341 0.070 Uiso 1 1 calc R U . . .
H47B H -0.011309 1.117828 0.547741 0.070 Uiso 1 1 calc R U . . .
H47C H 0.034131 1.155731 0.530804 0.070 Uiso 1 1 calc R U . . .
C48 C 0.62505(19) 0.8630(5) 0.63531(11) 0.0375(11) Uani 1 1 d . . . . .
H48A H 0.618719 0.886792 0.654256 0.056 Uiso 1 1 calc R U . . .
H48B H 0.663349 0.845758 0.637101 0.056 Uiso 1 1 calc R U . . .
H48C H 0.603728 0.793522 0.628618 0.056 Uiso 1 1 calc R U . . .
C49 C 0.6236(2) 0.9467(5) 0.57340(10) 0.0421(12) Uani 1 1 d . . . . .
H49A H 0.605862 0.874210 0.565701 0.063 Uiso 1 1 calc R U . . .
H49B H 0.662693 0.937263 0.576574 0.063 Uiso 1 1 calc R U . . .
H49C H 0.611991 1.009643 0.559467 0.063 Uiso 1 1 calc R U . . .
C50 C 0.63965(18) 1.1199(4) 0.62248(10) 0.0352(11) Uani 1 1 d . . . . .
H50A H 0.626832 1.183108 0.608822 0.053 Uiso 1 1 calc R U . . .
H50B H 0.678557 1.110302 0.624477 0.053 Uiso 1 1 calc R U . . .
H50C H 0.631941 1.138564 0.641455 0.053 Uiso 1 1 calc R U . . .
Fe2 Fe 0.500000 0.38974(10) 0.750000 0.0339(3) Uani 1 2 d S T P . .
Si3 Si 0.22987(4) 0.43018(11) 0.72829(2) 0.0262(3) Uani 1 1 d . . . . .
C51 C 0.41897(15) 0.3819(4) 0.74331(8) 0.0205(8) Uani 1 1 d . . . . .
C52 C 0.38694(15) 0.3092(3) 0.75653(8) 0.0204(8) Uani 1 1 d . . . . .
C53 C 0.33122(16) 0.3235(4) 0.75117(8) 0.0233(8) Uani 1 1 d . . . . .
H53 H 0.310572 0.272893 0.760380 0.028 Uiso 1 1 calc R U . . .
C54 C 0.30472(15) 0.4106(4) 0.73258(8) 0.0209(8) Uani 1 1 d . . . . .
C55 C 0.33628(16) 0.4812(4) 0.71907(8) 0.0226(8) Uani 1 1 d . . . . .
H55 H 0.319428 0.540318 0.706203 0.027 Uiso 1 1 calc R U . . .
C56 C 0.39203(16) 0.4679(4) 0.72386(8) 0.0217(8) Uani 1 1 d . . . . .
C57 C 0.41321(14) 0.2123(4) 0.77558(8) 0.0200(8) Uani 1 1 d . . . . .
C58 C 0.42440(17) 0.2231(4) 0.80600(9) 0.0267(9) Uani 1 1 d . . . . .
C59 C 0.45033(17) 0.1323(4) 0.82282(9) 0.0298(10) Uani 1 1 d . . . . .
H59 H 0.458908 0.139681 0.843366 0.036 Uiso 1 1 calc R U . . .
C60 C 0.46377(18) 0.0322(4) 0.81024(10) 0.0331(10) Uani 1 1 d . . . . .
H60 H 0.481123 -0.029427 0.822066 0.040 Uiso 1 1 calc R U . . .
C61 C 0.45203(18) 0.0210(4) 0.78036(10) 0.0313(10) Uani 1 1 d . . . . .
H61 H 0.460901 -0.048963 0.771792 0.038 Uiso 1 1 calc R U . . .
C62 C 0.42736(17) 0.1110(4) 0.76260(9) 0.0263(9) Uani 1 1 d . . . . .
C63 C 0.4077(2) 0.3307(4) 0.81993(9) 0.0372(11) Uani 1 1 d . . . . .
H63A H 0.415184 0.399361 0.809185 0.056 Uiso 1 1 calc R U . . .
H63B H 0.427849 0.335705 0.840082 0.056 Uiso 1 1 calc R U . . .
H63C H 0.369037 0.326927 0.819581 0.056 Uiso 1 1 calc R U . . .
C64 C 0.41639(19) 0.0980(4) 0.73005(9) 0.0313(10) Uani 1 1 d . . . . .
H64A H 0.417246 0.015554 0.725027 0.047 Uiso 1 1 calc R U . . .
H64B H 0.443941 0.139914 0.722441 0.047 Uiso 1 1 calc R U . . .
H64C H 0.380837 0.130199 0.721510 0.047 Uiso 1 1 calc R U . . .
C65 C 0.42627(16) 0.5428(4) 0.70918(9) 0.0251(9) Uani 1 1 d . . . . .
C66 C 0.45218(17) 0.4933(4) 0.68846(9) 0.0304(10) Uani 1 1 d . . . . .
C67 C 0.4862(2) 0.5648(5) 0.67618(11) 0.0446(13) Uani 1 1 d . . . . .
H67 H 0.504212 0.532701 0.662298 0.054 Uiso 1 1 calc R U . . .
C68 C 0.4941(2) 0.6792(5) 0.68369(13) 0.0525(15) Uani 1 1 d . . . . .
H68 H 0.517942 0.725298 0.675403 0.063 Uiso 1 1 calc R U . . .
C69 C 0.4672(2) 0.7277(5) 0.70348(12) 0.0466(13) Uani 1 1 d . . . . .
H69 H 0.472035 0.807726 0.708269 0.056 Uiso 1 1 calc R U . . .
C70 C 0.43339(19) 0.6612(4) 0.71634(10) 0.0352(10) Uani 1 1 d . . . . .
C71 C 0.4431(2) 0.3700(5) 0.67845(10) 0.0378(11) Uani 1 1 d . . . . .
H71A H 0.467324 0.318838 0.691892 0.057 Uiso 1 1 calc R U . . .
H71B H 0.450411 0.362418 0.658955 0.057 Uiso 1 1 calc R U . . .
H71C H 0.405698 0.348232 0.677955 0.057 Uiso 1 1 calc R U . . .
C72 C 0.4048(2) 0.7162(5) 0.73798(12) 0.0478(13) Uani 1 1 d . . . . .
H72A H 0.366061 0.720018 0.729574 0.072 Uiso 1 1 calc R U . . .
H72B H 0.418722 0.794849 0.742629 0.072 Uiso 1 1 calc R U . . .
H72C H 0.410962 0.669336 0.755739 0.072 Uiso 1 1 calc R U . . .
C73 C 0.2168(2) 0.4689(5) 0.76462(11) 0.0443(13) Uani 1 1 d . . . . .
H73A H 0.230797 0.407516 0.778596 0.066 Uiso 1 1 calc R U . . .
H73B H 0.177917 0.477090 0.763128 0.066 Uiso 1 1 calc R U . . .
H73C H 0.234690 0.542491 0.771183 0.066 Uiso 1 1 calc R U . . .
C74 C 0.19355(18) 0.2925(5) 0.71602(11) 0.0371(11) Uani 1 1 d . . . . .
H74A H 0.200419 0.270034 0.697098 0.056 Uiso 1 1 calc R U . . .
H74B H 0.154822 0.303974 0.714308 0.056 Uiso 1 1 calc R U . . .
H74C H 0.206303 0.230980 0.730209 0.056 Uiso 1 1 calc R U . . .
C75 C 0.20674(19) 0.5480(4) 0.70155(11) 0.0361(11) Uani 1 1 d . . . . .
H75A H 0.227788 0.618495 0.707594 0.054 Uiso 1 1 calc R U . . .
H75B H 0.168552 0.563883 0.700588 0.054 Uiso 1 1 calc R U . . .
H75C H 0.211701 0.523790 0.682370 0.054 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 2.026(4) . ?
Fe1 C23 2.018(4) . ?
Si1 C4 1.882(4) . ?
Si1 C45 1.872(5) . ?
Si1 C46 1.862(6) . ?
Si1 C47 1.872(6) . ?
Si2 C26 1.879(4) . ?
Si2 C48 1.863(5) . ?
Si2 C49 1.870(5) . ?
Si2 C50 1.858(5) . ?
C1 C2 1.396(6) . ?
C1 C6 1.409(6) . ?
C2 C3 1.405(6) . ?
C2 C7 1.503(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(6) . ?
C4 C5 1.397(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.407(6) . ?
C6 C15 1.492(6) . ?
C7 C8 1.411(7) . ?
C7 C12 1.411(6) . ?
C8 C9 1.383(7) . ?
C8 C13 1.507(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.400(7) . ?
C12 C14 1.501(7) . ?
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 C16 1.398(6) . ?
C15 C20 1.413(6) . ?
C16 C17 1.394(6) . ?
C16 C21 1.514(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(6) . ?
C20 C22 1.503(7) . ?
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 C24 1.417(6) . ?
C23 C28 1.414(6) . ?
C24 C25 1.393(5) . ?
C24 C29 1.499(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.399(6) . ?
C26 C27 1.405(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.392(6) . ?
C28 C37 1.500(6) . ?
C29 C30 1.409(6) . ?
C29 C34 1.405(7) . ?
C30 C31 1.406(7) . ?
C30 C35 1.498(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.380(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(7) . ?
C34 C36 1.522(7) . ?
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 C38 1.404(6) . ?
C37 C42 1.394(7) . ?
C38 C39 1.404(7) . ?
C38 C43 1.496(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.365(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.387(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.392(7) . ?
C42 C44 1.515(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 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 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
Fe2 C51 2.019(4) 2_656 ?
Fe2 C51 2.019(4) . ?
Si3 C54 1.885(4) . ?
Si3 C73 1.868(5) . ?
Si3 C74 1.863(5) . ?
Si3 C75 1.859(5) . ?
C51 C52 1.404(5) . ?
C51 C56 1.421(6) . ?
C52 C53 1.395(5) . ?
C52 C57 1.497(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.405(6) . ?
C54 C55 1.390(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.396(5) . ?
C56 C65 1.497(6) . ?
C57 C58 1.406(6) . ?
C57 C62 1.399(6) . ?
C58 C59 1.390(6) . ?
C58 C63 1.505(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.373(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.382(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.394(6) . ?
C62 C64 1.507(6) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.411(6) . ?
C65 C70 1.407(7) . ?
C66 C67 1.407(7) . ?
C66 C71 1.497(7) . ?
C67 H67 0.9500 . ?
C67 C68 1.368(9) . ?
C68 H68 0.9500 . ?
C68 C69 1.388(9) . ?
C69 H69 0.9500 . ?
C69 C70 1.385(7) . ?
C70 C72 1.514(7) . ?
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 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 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
C23 Fe1 C1 172.24(18) . . ?
C45 Si1 C4 107.4(2) . . ?
C45 Si1 C47 107.9(3) . . ?
C46 Si1 C4 109.5(2) . . ?
C46 Si1 C45 110.7(3) . . ?
C46 Si1 C47 110.8(3) . . ?
C47 Si1 C4 110.4(2) . . ?
C48 Si2 C26 109.0(2) . . ?
C48 Si2 C49 110.4(2) . . ?
C49 Si2 C26 108.2(2) . . ?
C50 Si2 C26 110.8(2) . . ?
C50 Si2 C48 110.5(2) . . ?
C50 Si2 C49 107.9(2) . . ?
C2 C1 Fe1 111.7(3) . . ?
C2 C1 C6 117.2(4) . . ?
C6 C1 Fe1 131.0(3) . . ?
C1 C2 C3 122.0(4) . . ?
C1 C2 C7 116.3(4) . . ?
C3 C2 C7 121.6(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(4) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 Si1 122.6(3) . . ?
C3 C4 C5 117.9(4) . . ?
C5 C4 Si1 119.3(3) . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.6(4) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C15 120.4(4) . . ?
C5 C6 C1 120.5(4) . . ?
C5 C6 C15 119.1(4) . . ?
C8 C7 C2 119.9(4) . . ?
C12 C7 C2 120.4(4) . . ?
C12 C7 C8 119.7(4) . . ?
C7 C8 C13 120.4(4) . . ?
C9 C8 C7 119.5(4) . . ?
C9 C8 C13 120.0(5) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.3(5) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.4(5) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.7(5) . . ?
C12 C11 H11 119.2 . . ?
C7 C12 C14 121.6(4) . . ?
C11 C12 C7 118.4(5) . . ?
C11 C12 C14 119.9(4) . . ?
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 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C6 119.7(4) . . ?
C16 C15 C20 119.8(4) . . ?
C20 C15 C6 120.5(4) . . ?
C15 C16 C21 121.1(4) . . ?
C17 C16 C15 119.4(4) . . ?
C17 C16 C21 119.5(4) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 120.9(5) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.7(4) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.3(4) . . ?
C20 C19 H19 119.3 . . ?
C15 C20 C22 120.2(4) . . ?
C19 C20 C15 118.9(4) . . ?
C19 C20 C22 120.8(4) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 Fe1 113.3(3) . . ?
C28 C23 Fe1 130.6(3) . . ?
C28 C23 C24 116.1(4) . . ?
C23 C24 C29 116.6(3) . . ?
C25 C24 C23 122.3(4) . . ?
C25 C24 C29 121.2(4) . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.1(4) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 Si2 122.3(3) . . ?
C25 C26 C27 117.1(4) . . ?
C27 C26 Si2 120.5(3) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 C26 122.1(4) . . ?
C28 C27 H27 118.9 . . ?
C23 C28 C37 119.0(3) . . ?
C27 C28 C23 121.3(4) . . ?
C27 C28 C37 119.7(4) . . ?
C30 C29 C24 119.7(4) . . ?
C34 C29 C24 120.6(4) . . ?
C34 C29 C30 119.7(4) . . ?
C29 C30 C35 122.4(4) . . ?
C31 C30 C29 118.8(5) . . ?
C31 C30 C35 118.7(4) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 121.0(5) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.7(5) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 121.1(5) . . ?
C34 C33 H33 119.5 . . ?
C29 C34 C36 120.5(4) . . ?
C33 C34 C29 119.7(5) . . ?
C33 C34 C36 119.8(5) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C28 119.8(4) . . ?
C42 C37 C28 119.7(4) . . ?
C42 C37 C38 120.5(4) . . ?
C37 C38 C39 118.0(5) . . ?
C37 C38 C43 120.8(4) . . ?
C39 C38 C43 121.1(5) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 C38 121.6(5) . . ?
C40 C39 H39 119.2 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.8(5) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.5(5) . . ?
C42 C41 H41 119.7 . . ?
C37 C42 C44 121.2(4) . . ?
C41 C42 C37 119.5(5) . . ?
C41 C42 C44 119.3(5) . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si1 C45 H45A 109.5 . . ?
Si1 C45 H45B 109.5 . . ?
Si1 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si1 C46 H46A 109.5 . . ?
Si1 C46 H46B 109.5 . . ?
Si1 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si1 C47 H47A 109.5 . . ?
Si1 C47 H47B 109.5 . . ?
Si1 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si2 C48 H48A 109.5 . . ?
Si2 C48 H48B 109.5 . . ?
Si2 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si2 C49 H49A 109.5 . . ?
Si2 C49 H49B 109.5 . . ?
Si2 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si2 C50 H50A 109.5 . . ?
Si2 C50 H50B 109.5 . . ?
Si2 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 Fe2 C51 174.9(2) . 2_656 ?
C73 Si3 C54 107.8(2) . . ?
C74 Si3 C54 110.7(2) . . ?
C74 Si3 C73 108.3(3) . . ?
C75 Si3 C54 109.0(2) . . ?
C75 Si3 C73 110.8(3) . . ?
C75 Si3 C74 110.3(2) . . ?
C52 C51 Fe2 128.9(3) . . ?
C52 C51 C56 117.1(4) . . ?
C56 C51 Fe2 113.8(3) . . ?
C51 C52 C57 118.9(3) . . ?
C53 C52 C51 120.9(4) . . ?
C53 C52 C57 120.1(3) . . ?
C52 C53 H53 119.0 . . ?
C52 C53 C54 122.0(4) . . ?
C54 C53 H53 119.0 . . ?
C53 C54 Si3 119.4(3) . . ?
C55 C54 Si3 123.4(3) . . ?
C55 C54 C53 117.2(3) . . ?
C54 C55 H55 119.1 . . ?
C54 C55 C56 121.9(4) . . ?
C56 C55 H55 119.1 . . ?
C51 C56 C65 116.9(3) . . ?
C55 C56 C51 120.9(4) . . ?
C55 C56 C65 122.2(4) . . ?
C58 C57 C52 120.8(4) . . ?
C62 C57 C52 118.8(3) . . ?
C62 C57 C58 120.3(4) . . ?
C57 C58 C63 120.2(4) . . ?
C59 C58 C57 118.8(4) . . ?
C59 C58 C63 120.9(4) . . ?
C58 C59 H59 119.4 . . ?
C60 C59 C58 121.1(4) . . ?
C60 C59 H59 119.4 . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C61 119.9(4) . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 119.5 . . ?
C60 C61 C62 120.9(4) . . ?
C62 C61 H61 119.5 . . ?
C57 C62 C64 121.3(4) . . ?
C61 C62 C57 118.8(4) . . ?
C61 C62 C64 119.9(4) . . ?
C58 C63 H63A 109.5 . . ?
C58 C63 H63B 109.5 . . ?
C58 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 C56 119.5(4) . . ?
C70 C65 C56 120.3(4) . . ?
C70 C65 C66 120.2(4) . . ?
C65 C66 C71 122.6(4) . . ?
C67 C66 C65 118.0(5) . . ?
C67 C66 C71 119.4(4) . . ?
C66 C67 H67 119.1 . . ?
C68 C67 C66 121.8(5) . . ?
C68 C67 H67 119.1 . . ?
C67 C68 H68 120.2 . . ?
C67 C68 C69 119.7(5) . . ?
C69 C68 H68 120.2 . . ?
C68 C69 H69 119.5 . . ?
C70 C69 C68 121.0(5) . . ?
C70 C69 H69 119.5 . . ?
C65 C70 C72 120.7(4) . . ?
C69 C70 C65 119.4(5) . . ?
C69 C70 C72 119.9(5) . . ?
C66 C71 H71A 109.5 . . ?
C66 C71 H71B 109.5 . . ?
C66 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Si3 C73 H73A 109.5 . . ?
Si3 C73 H73B 109.5 . . ?
Si3 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
Si3 C74 H74A 109.5 . . ?
Si3 C74 H74B 109.5 . . ?
Si3 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
Si3 C75 H75A 109.5 . . ?
Si3 C75 H75B 109.5 . . ?
Si3 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 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 C2 C3 176.0(3) . . . . ?
Fe1 C1 C2 C7 -0.5(5) . . . . ?
Fe1 C1 C6 C5 -175.5(3) . . . . ?
Fe1 C1 C6 C15 5.1(6) . . . . ?
Fe1 C23 C24 C25 176.0(3) . . . . ?
Fe1 C23 C24 C29 -5.4(5) . . . . ?
Fe1 C23 C28 C27 -176.2(3) . . . . ?
Fe1 C23 C28 C37 5.3(6) . . . . ?
Si1 C4 C5 C6 173.9(3) . . . . ?
Si2 C26 C27 C28 177.0(3) . . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
C1 C2 C7 C8 104.8(5) . . . . ?
C1 C2 C7 C12 -71.9(5) . . . . ?
C1 C6 C15 C16 77.5(5) . . . . ?
C1 C6 C15 C20 -100.8(5) . . . . ?
C2 C1 C6 C5 1.2(6) . . . . ?
C2 C1 C6 C15 -178.2(4) . . . . ?
C2 C3 C4 Si1 -173.8(3) . . . . ?
C2 C3 C4 C5 0.6(6) . . . . ?
C2 C7 C8 C9 -176.4(4) . . . . ?
C2 C7 C8 C13 4.2(6) . . . . ?
C2 C7 C12 C11 176.7(4) . . . . ?
C2 C7 C12 C14 -7.3(6) . . . . ?
C3 C2 C7 C8 -71.8(5) . . . . ?
C3 C2 C7 C12 111.6(5) . . . . ?
C3 C4 C5 C6 -0.7(6) . . . . ?
C4 C5 C6 C1 -0.2(6) . . . . ?
C4 C5 C6 C15 179.2(4) . . . . ?
C5 C6 C15 C16 -101.9(5) . . . . ?
C5 C6 C15 C20 79.8(5) . . . . ?
C6 C1 C2 C3 -1.4(6) . . . . ?
C6 C1 C2 C7 -177.9(4) . . . . ?
C6 C15 C16 C17 -179.3(4) . . . . ?
C6 C15 C16 C21 1.1(6) . . . . ?
C6 C15 C20 C19 178.0(4) . . . . ?
C6 C15 C20 C22 -2.8(6) . . . . ?
C7 C2 C3 C4 176.8(4) . . . . ?
C7 C8 C9 C10 0.3(7) . . . . ?
C8 C7 C12 C11 0.1(6) . . . . ?
C8 C7 C12 C14 176.1(4) . . . . ?
C8 C9 C10 C11 -1.2(8) . . . . ?
C9 C10 C11 C12 1.5(8) . . . . ?
C10 C11 C12 C7 -0.9(7) . . . . ?
C10 C11 C12 C14 -177.0(5) . . . . ?
C12 C7 C8 C9 0.2(7) . . . . ?
C12 C7 C8 C13 -179.1(4) . . . . ?
C13 C8 C9 C10 179.7(5) . . . . ?
C15 C16 C17 C18 1.3(7) . . . . ?
C16 C15 C20 C19 -0.3(6) . . . . ?
C16 C15 C20 C22 178.9(4) . . . . ?
C16 C17 C18 C19 -0.3(7) . . . . ?
C17 C18 C19 C20 -1.1(7) . . . . ?
C18 C19 C20 C15 1.4(7) . . . . ?
C18 C19 C20 C22 -177.8(4) . . . . ?
C20 C15 C16 C17 -1.0(6) . . . . ?
C20 C15 C16 C21 179.3(4) . . . . ?
C21 C16 C17 C18 -179.0(4) . . . . ?
C23 C24 C25 C26 0.4(6) . . . . ?
C23 C24 C29 C30 -67.6(5) . . . . ?
C23 C24 C29 C34 111.8(5) . . . . ?
C23 C28 C37 C38 -101.1(5) . . . . ?
C23 C28 C37 C42 80.1(5) . . . . ?
C24 C23 C28 C27 0.7(6) . . . . ?
C24 C23 C28 C37 -177.7(4) . . . . ?
C24 C25 C26 Si2 -177.7(3) . . . . ?
C24 C25 C26 C27 1.4(6) . . . . ?
C24 C29 C30 C31 178.3(4) . . . . ?
C24 C29 C30 C35 -3.9(6) . . . . ?
C24 C29 C34 C33 -178.8(4) . . . . ?
C24 C29 C34 C36 2.2(6) . . . . ?
C25 C24 C29 C30 111.0(5) . . . . ?
C25 C24 C29 C34 -69.6(5) . . . . ?
C25 C26 C27 C28 -2.1(6) . . . . ?
C26 C27 C28 C23 1.0(6) . . . . ?
C26 C27 C28 C37 179.5(4) . . . . ?
C27 C28 C37 C38 80.5(5) . . . . ?
C27 C28 C37 C42 -98.4(5) . . . . ?
C28 C23 C24 C25 -1.4(6) . . . . ?
C28 C23 C24 C29 177.2(4) . . . . ?
C28 C37 C38 C39 179.6(4) . . . . ?
C28 C37 C38 C43 -0.6(7) . . . . ?
C28 C37 C42 C41 178.3(4) . . . . ?
C28 C37 C42 C44 -1.3(6) . . . . ?
C29 C24 C25 C26 -178.2(4) . . . . ?
C29 C30 C31 C32 0.5(7) . . . . ?
C30 C29 C34 C33 0.6(7) . . . . ?
C30 C29 C34 C36 -178.4(4) . . . . ?
C30 C31 C32 C33 0.5(8) . . . . ?
C31 C32 C33 C34 -1.0(8) . . . . ?
C32 C33 C34 C29 0.5(8) . . . . ?
C32 C33 C34 C36 179.5(5) . . . . ?
C34 C29 C30 C31 -1.1(6) . . . . ?
C34 C29 C30 C35 176.7(4) . . . . ?
C35 C30 C31 C32 -177.3(5) . . . . ?
C37 C38 C39 C40 2.4(7) . . . . ?
C38 C37 C42 C41 -0.6(7) . . . . ?
C38 C37 C42 C44 179.9(4) . . . . ?
C38 C39 C40 C41 -0.9(8) . . . . ?
C39 C40 C41 C42 -1.3(8) . . . . ?
C40 C41 C42 C37 2.0(7) . . . . ?
C40 C41 C42 C44 -178.4(5) . . . . ?
C42 C37 C38 C39 -1.6(6) . . . . ?
C42 C37 C38 C43 178.2(5) . . . . ?
C43 C38 C39 C40 -177.4(5) . . . . ?
C45 Si1 C4 C3 110.3(4) . . . . ?
C45 Si1 C4 C5 -64.0(4) . . . . ?
C46 Si1 C4 C3 -9.9(4) . . . . ?
C46 Si1 C4 C5 175.7(4) . . . . ?
C47 Si1 C4 C3 -132.2(4) . . . . ?
C47 Si1 C4 C5 53.4(4) . . . . ?
C48 Si2 C26 C25 0.5(4) . . . . ?
C48 Si2 C26 C27 -178.5(3) . . . . ?
C49 Si2 C26 C25 120.7(4) . . . . ?
C49 Si2 C26 C27 -58.4(4) . . . . ?
C50 Si2 C26 C25 -121.2(4) . . . . ?
C50 Si2 C26 C27 59.7(4) . . . . ?
Fe2 C51 C52 C53 173.8(3) . . . . ?
Fe2 C51 C52 C57 -8.8(6) . . . . ?
Fe2 C51 C56 C55 -173.9(3) . . . . ?
Fe2 C51 C56 C65 5.7(5) . . . . ?
Si3 C54 C55 C56 176.8(3) . . . . ?
C51 C52 C53 C54 -0.2(6) . . . . ?
C51 C52 C57 C58 100.9(4) . . . . ?
C51 C52 C57 C62 -78.0(5) . . . . ?
C51 C56 C65 C66 68.1(5) . . . . ?
C51 C56 C65 C70 -110.7(5) . . . . ?
C52 C51 C56 C55 2.2(6) . . . . ?
C52 C51 C56 C65 -178.3(4) . . . . ?
C52 C53 C54 Si3 -176.2(3) . . . . ?
C52 C53 C54 C55 1.3(6) . . . . ?
C52 C57 C58 C59 -178.0(4) . . . . ?
C52 C57 C58 C63 2.9(6) . . . . ?
C52 C57 C62 C61 179.7(4) . . . . ?
C52 C57 C62 C64 -0.3(6) . . . . ?
C53 C52 C57 C58 -81.6(5) . . . . ?
C53 C52 C57 C62 99.4(5) . . . . ?
C53 C54 C55 C56 -0.7(6) . . . . ?
C54 C55 C56 C51 -1.1(6) . . . . ?
C54 C55 C56 C65 179.4(4) . . . . ?
C55 C56 C65 C66 -112.3(5) . . . . ?
C55 C56 C65 C70 68.9(6) . . . . ?
C56 C51 C52 C53 -1.5(6) . . . . ?
C56 C51 C52 C57 175.9(3) . . . . ?
C56 C65 C66 C67 -176.8(4) . . . . ?
C56 C65 C66 C71 5.5(6) . . . . ?
C56 C65 C70 C69 177.0(4) . . . . ?
C56 C65 C70 C72 -2.7(6) . . . . ?
C57 C52 C53 C54 -177.6(4) . . . . ?
C57 C58 C59 C60 -1.7(6) . . . . ?
C58 C57 C62 C61 0.8(6) . . . . ?
C58 C57 C62 C64 -179.3(4) . . . . ?
C58 C59 C60 C61 0.7(7) . . . . ?
C59 C60 C61 C62 1.0(7) . . . . ?
C60 C61 C62 C57 -1.8(7) . . . . ?
C60 C61 C62 C64 178.3(4) . . . . ?
C62 C57 C58 C59 0.9(6) . . . . ?
C62 C57 C58 C63 -178.2(4) . . . . ?
C63 C58 C59 C60 177.4(4) . . . . ?
C65 C66 C67 C68 -0.4(7) . . . . ?
C66 C65 C70 C69 -1.8(7) . . . . ?
C66 C65 C70 C72 178.5(4) . . . . ?
C66 C67 C68 C69 -1.4(8) . . . . ?
C67 C68 C69 C70 1.6(8) . . . . ?
C68 C69 C70 C65 -0.1(8) . . . . ?
C68 C69 C70 C72 179.7(5) . . . . ?
C70 C65 C66 C67 2.0(6) . . . . ?
C70 C65 C66 C71 -175.6(4) . . . . ?
C71 C66 C67 C68 177.3(5) . . . . ?
C73 Si3 C54 C53 61.5(4) . . . . ?
C73 Si3 C54 C55 -115.9(4) . . . . ?
C74 Si3 C54 C53 -56.7(4) . . . . ?
C74 Si3 C54 C55 125.9(4) . . . . ?
C75 Si3 C54 C53 -178.2(3) . . . . ?
C75 Si3 C54 C55 4.4(4) . . . . ?

_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_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 3.837
_oxdiff_exptl_absorpt_empirical_full_min 0.408
####################################################################### 
# 
# 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_feljtb
_database_code_depnum_ccdc_archive 'CCDC 2184653'
loop_
_audit_author_name
_audit_author_address
'Stephen P. Argent'
;University of Nottingham
United Kingdom
;
_audit_update_record             
;
2022-07-07 deposited with the CCDC.	2022-11-08 downloaded from the CCDC.
;
_nottingham_internal_coll_name   FELJTB
_nottingham_internal_coll_number 18657
_nottingham_internal_coll_client LJT/DLK
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method '\w scans'
_nottingham_internal_coll_frame_time '12.00, 3.00'
_nottingham_internal_coll_frame_width 1.00
_nottingham_internal_coll_user   pczlt
_nottingham_internal_coll_date   19/02/2020
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'GVB, PL13110001'
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 20/02/2020
_nottingham_internal_process_user pczlt
_nottingham_internal_solution_date 02/04/2021
_nottingham_internal_solution_user pczlt
_nottingham_internal_refinement_date 02/04/2021
_nottingham_internal_refinement_user pczlt
_nottingham_internal_self_archive_date ?
_nottingham_internal_self_validation_date 02/04/2021
_nottingham_internal_self_validation_user pczlt
_nottingham_internal_validation_date 06/05/2022
_nottingham_internal_validation_user pczspa
_nottingham_internal_archive_date 06/05/2022
_refine_special_details          
'Two-fold positional disorder in xylyl flanking group (C37-C44) modelled and freely refined to occupancies of 0.53(2) and 0.47(2). Two-fold positional disorder in CF3 modelled and freely refined to occupancies of 0.61(2) and 0.39(2). All disordered moieties constrained to have similar bond lengths (SADI) as well as similarity and rigid bond restraints (SIMU, RIGU).The structure also contains disordered solvent, 0.5[C6H14] per formula unit, which could not be sensibly modelled. This was masked using the solvent mask functionality implemented in Olex2 1.3. See "_smtbx_masks_special_details" for details.'
_audit_creation_date             2021-05-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H40 F6 Fe, 0.5[C6H14]'
_chemical_formula_sum            'C49 H47 F6 Fe'
_chemical_formula_weight         805.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C46 H40 Fe F6'
_chemical_oxdiff_usercomment     
'FELJTB #18657 GVB-1779 for LJT/DLK in Fomblin film on a micromount'
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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.31550(10)
_cell_length_b                   17.9907(2)
_cell_length_c                   20.6727(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.4560(10)
_cell_angle_gamma                90
_cell_volume                     4162.67(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29830
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      72.7280
_cell_measurement_theta_min      4.1830
_shelx_estimated_absorpt_T_max   0.404
_shelx_estimated_absorpt_T_min   0.248
_exptl_absorpt_coefficient_mu    3.404
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.231
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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 orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1684
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 0 4 0.1727
-3 5 3 0.2219
3 -5 -3 0.3078
2 5 0 0.1608
1 -5 -5 0.3147
-1 5 5 0.2442
-5 -5 4 0.1397
0 1 -5 0.1891
0 -3 5 0.2003
-1 5 0 0.1742
1 -5 1 0.2993
0 -1 -5 0.2283
3 -2 5 0.1732
1 3 5 0.2463
-1 -1 -5 0.1952
3 5 2 0.1505
5 2 -3 0.1809
4 -2 -5 0.2437
1 5 1 0.1433
2 2 -5 0.1524
-1 -5 -2 0.2735
-2 5 -1 0.1538
-2 3 -5 0.1609
-5 3 -4 0.1509
1 -1 -5 0.2462

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'crystallised from hexane at -30 degC'
_exptl_crystal_size_max          0.567
_exptl_crystal_size_mid          0.363
_exptl_crystal_size_min          0.325
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
4.9999 0.0002 4.0000 -0.7328 -0.2584 0.1457
-2.9999 4.9999 2.9999 0.3507 0.1023 0.4939
2.9999 -4.9999 -2.9999 -0.3507 -0.1023 -0.4939
2.0000 5.0000 -0.0000 -0.0721 -0.4082 0.2956
0.9999 -4.9999 -4.9999 -0.0399 -0.0134 -0.5719
-0.9999 4.9999 4.9999 0.0399 0.0134 0.5719
-4.9999 -5.0001 3.9999 0.2284 0.7938 -0.0684
-0.0000 1.0000 -4.9999 0.2514 -0.2295 -0.1825
0.0000 -3.0000 4.9999 -0.3115 0.3284 0.0562
-0.9999 4.9999 -0.0000 0.2613 -0.1667 0.3261
1.0000 -4.9999 1.0000 -0.3056 0.2027 -0.2770
-0.0000 -1.0000 -4.9999 0.1914 -0.1306 -0.3089
3.0000 -1.9999 5.0000 -0.6149 0.0375 0.0888
1.0000 3.0000 4.9999 -0.2425 -0.0487 0.4251
-1.0000 -1.0000 -4.9999 0.3025 -0.0502 -0.2987
3.0000 5.0000 2.0000 -0.2718 -0.4167 0.3837
4.9999 2.0001 -2.9999 -0.3628 -0.6094 -0.0720
3.9999 -1.9999 -4.9999 -0.2832 -0.4032 -0.4129
1.0000 5.0000 1.0000 -0.0053 -0.2917 0.3549
1.9999 2.0000 -4.9999 0.0592 -0.4400 -0.1397
-1.0000 -5.0000 -1.9999 0.0496 0.2557 -0.4041
-1.9999 4.9999 -1.0000 0.4167 -0.1222 0.2872
-2.0000 2.9999 -5.0000 0.5338 -0.1674 -0.0358
-4.9999 2.9998 -4.0000 0.8229 0.1101 0.0439
0.9999 -1.0000 -4.9999 0.0802 -0.2111 -0.3191

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            76387
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.069
_diffrn_reflns_theta_min         3.272
_diffrn_ambient_environment      'N2 gas'
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.2349
_diffrn_detector_type            'Agilent Diffraction Atlas S2 detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  33.00   1.00    3.00    --  -41.70  38.00   0.00   54
  2  ω     -5.00  38.00   1.00    3.00    --  -41.70  19.00  30.00   43
  3  ω   -116.00 -17.00   1.00    3.00    --  -41.70 -38.00-150.00   99
  4  ω     -5.00  38.00   1.00    3.00    --  -41.70  19.00 150.00   43
  5  ω    -21.00  33.00   1.00    3.00    --  -41.70  38.00 -60.00   54
  6  ω      7.00  14.00   1.00    3.00    --   41.70  83.00-125.32    7
  7  ω     10.00  36.00   1.00    3.00    --   41.70  75.00 -40.64   26
  8  ω    -21.00  74.00   1.00    3.00    --   41.70 -77.00  90.00   95
  9  ω      8.00  36.00   1.00    3.00    --   41.70  82.00-160.99   28
 10  ω      7.00  34.00   1.00    3.00    --   41.70  83.00 -29.93   27
 11  ω     31.00  72.00   1.00   12.00    --  104.36 -45.00  30.00   41
 12  ω     22.00 106.00   1.00   12.00    --  104.36 -94.00  30.00   84
 13  ω     75.00 177.00   1.00   12.00    --  104.36  61.00 -30.00  102
 14  ω     31.00  72.00   1.00   12.00    --  104.36 -45.00  90.00   41
 15  ω     32.00  93.00   1.00   12.00    --  104.36 -61.00  60.00   61
 16  ω     31.00 112.00   1.00   12.00    --  104.36-125.00   0.00   81
 17  ω     75.00 178.00   1.00   12.00    --  104.36  60.00-101.82  103
 18  ω     31.00 112.00   1.00   12.00    --  104.36-125.00-150.00   81
 19  ω     28.00 108.00   1.00   12.00    --  104.36-110.00 107.91   80
 20  ω     75.00 177.00   1.00   12.00    --  104.36  61.00 -48.95  102
 21  ω     79.00 177.00   1.00   12.00    --  104.36  45.00-120.00   98
 22  ω     75.00 177.00   1.00   12.00    --  104.36  61.00 -60.00  102
 23  ω     28.00  57.00   1.00   12.00    --  104.36 -30.00-120.00   29
 24  ω     32.00  93.00   1.00   12.00    --  104.36 -61.00-180.00   61
 25  ω     77.00 177.00   1.00   12.00    --  104.36  54.00 -86.62  100
 26  ω     75.00 177.00   1.00   12.00    --  104.36  61.00 -90.00  102
 27  ω     31.00  72.00   1.00   12.00    --  104.36 -45.00 -60.00   41
 28  ω    103.00 178.00   1.00   12.00    --  104.36  77.00-180.00   75
 29  ω    103.00 178.00   1.00   12.00    --  104.36  77.00  90.00   75
 30  ω     75.00 177.00   1.00   12.00    --  104.36  61.00 -80.88  102
 31  ω     77.00 177.00   1.00   12.00    --  104.36  52.00 -63.23  100
 32  ω     -5.00  38.00   1.00    3.00    --  -41.70  19.00-120.00   43
 33  ω     -5.00  38.00   1.00    3.00    --  -41.70  19.00-150.00   43
 34  ω   -116.00 -17.00   1.00    3.00    --  -41.70 -38.00  60.00   99
 35  ω   -114.00 -14.00   1.00    3.00    --  -41.70 -57.00   0.00  100
 36  ω     27.00  98.00   1.00    3.00    --   41.70-125.00 -30.00   71
 37  ω      7.00  14.00   1.00    3.00    --   41.70  84.00  73.82    7
 38  ω      7.00  33.00   1.00    3.00    --   41.70  84.00 -90.54   26
 39  ω      9.00  42.00   1.00    3.00    --   41.70  76.00  19.85   33
 40  ω     10.00  36.00   1.00    3.00    --   41.70  75.00 142.11   26
 41  ω     75.00 177.00   1.00   12.00    --  104.36  61.00   0.00  102
 42  ω     74.00 178.00   1.00   12.00    --  104.36  68.00  99.30  104
 43  ω     76.00 178.00   1.00   12.00    --  104.36  30.00-180.00  102
 44  ω     76.00 178.00   1.00   12.00    --  104.36  30.00  60.00  102
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, Atlas S2'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1111405000
_diffrn_orient_matrix_UB_12      0.0300285000
_diffrn_orient_matrix_UB_13      -0.0442814000
_diffrn_orient_matrix_UB_21      -0.0804975000
_diffrn_orient_matrix_UB_22      -0.0494405000
_diffrn_orient_matrix_UB_23      0.0360188000
_diffrn_orient_matrix_UB_31      -0.0101871000
_diffrn_orient_matrix_UB_32      0.0631899000
_diffrn_orient_matrix_UB_33      0.0491478000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7881
_reflns_number_total             8270
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         8270
_refine_ls_number_restraints     384
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      1.031
_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)+(0.0564P)²+0.9967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.0983
_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
 C28-C37B \\sim C28-C37A
 with sigma of 0.02
 C37B-C38B \\sim C37A-C38A
 with sigma of 0.02
 C37B-C42B \\sim C37A-C42A
 with sigma of 0.02
 C38B-C43B \\sim C38A-C43A
 with sigma of 0.02
 C38B-C39B \\sim C38A-C39A
 with sigma of 0.02
 C42B-C44B \\sim C42A-C44A
 with sigma of 0.02
 C42B-C41B \\sim C42A-C41A
 with sigma of 0.02
 C38B-C42B \\sim C38A-C42A
 with sigma of 0.04
 C38B-C40B \\sim C38A-C40A
 with sigma of 0.04
 C42B-C40B \\sim C42A-C40A
 with sigma of 0.04
 C41B-C39B \\sim C41A-C39A
 with sigma of 0.04
 C41B-C40B \\sim C41A-C40A
 with sigma of 0.02
 C40B-C39B \\sim C40A-C39A
 with sigma of 0.02
 C43B-C39B \\sim C43A-C39A
 with sigma of 0.04
 C44B-C41B \\sim C44A-C41A
 with sigma of 0.04
 C28-C38B \\sim C28-C38A
 with sigma of 0.04
 C28-C42B \\sim C28-C42A
 with sigma of 0.04
 C37B-C43B \\sim C37A-C43A
 with sigma of 0.04
 C37B-C44B \\sim C37A-C44A
 with sigma of 0.04
 C37B-C41B \\sim C37A-C41A
 with sigma of 0.04
 C37B-C39B \\sim C37A-C39A
 with sigma of 0.04
 F1B-C45 \\sim F1A-C45
 with sigma of 0.02
 F2B-C45 \\sim F2A-C45
 with sigma of 0.02
 F3B-C45 \\sim F3A-C45
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C37A \\sim C38A \\sim C39A \\sim C40A \\sim C41A \\sim C42A \\sim C43A \\sim
C44A \\sim H39A \\sim H40A \\sim H41A \\sim H43D \\sim H43E \\sim H43F \\sim
H44D \\sim H44E \\sim H44F: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C37B \\sim C38B \\sim C39B \\sim C40B \\sim C41B \\sim C42B \\sim C43B \\sim
C44B \\sim H39B \\sim H40B \\sim H41B \\sim H43A \\sim H43B \\sim H43C \\sim
H44A \\sim H44B \\sim H44C: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
F1B \\sim F2B \\sim F3B \\sim F1A \\sim F2A \\sim F3A: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C37B, C38B, C39B, C40B, C41B, C42B, C43B, C44B, H39B, H40B, H41B, H43A, H43B,
 H43C, H44A, H44B, H44C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C37A, C38A, C39A, C40A, C41A, C42A, C43A, C44A, H39A, H40A, H41A, H43D, H43E,
 H43F, H44D, H44E, H44F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1B, F2B, F3B, F1A, F2A, F3A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C37A)=Sof(C38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40A)=Sof(C41A)=
 Sof(H41A)=Sof(C42A)=Sof(C43A)=Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(C44A)=
 Sof(H44D)=Sof(H44E)=Sof(H44F)=1-FVAR(1)
 Sof(C37B)=Sof(C38B)=Sof(C39B)=Sof(H39B)=Sof(C40B)=Sof(H40B)=Sof(C41B)=
 Sof(H41B)=Sof(C42B)=Sof(C43B)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C44B)=
 Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(2)
 Sof(F1B)=Sof(F2B)=Sof(F3B)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C10(H10), C11(H11), C17(H17), C18(H18), C19(H19),
 C25(H25), C27(H27), C31(H31), C32(H32), C33(H33), C39B(H39B), C40B(H40B),
 C41B(H41B), C39A(H39A), C40A(H40A), C41A(H41A)
6.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C43B(H43A,H43B,H43C),
 C44B(H44A,H44B,H44C), C43A(H43D,H43E,H43F), C44A(H44D,H44E,H44F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.28870(2) 0.49582(2) 0.71616(2) 0.03364(8) Uani 1 1 d . . . . .
F4 F 0.33939(12) 0.25984(7) 0.98906(5) 0.0681(3) Uani 1 1 d . . . . .
F5 F 0.32786(16) 0.18149(7) 0.91020(6) 0.0865(4) Uani 1 1 d . . . . .
F6 F 0.16972(12) 0.22738(8) 0.93724(5) 0.0745(4) Uani 1 1 d . . . . .
C1 C 0.26522(11) 0.58499(7) 0.65476(6) 0.0262(2) Uani 1 1 d . . . . .
C2 C 0.18104(11) 0.64286(7) 0.64794(6) 0.0277(2) Uani 1 1 d . . . . .
C3 C 0.18475(12) 0.69862(7) 0.60138(7) 0.0316(3) Uani 1 1 d . . . . .
H3 H 0.127150 0.737396 0.597154 0.038 Uiso 1 1 calc R U . . .
C4 C 0.27301(12) 0.69725(8) 0.56117(6) 0.0330(3) Uani 1 1 d . . . . .
C5 C 0.35771(12) 0.64091(8) 0.56687(6) 0.0327(3) Uani 1 1 d . . . . .
H5 H 0.418093 0.640303 0.539440 0.039 Uiso 1 1 calc R U . . .
C6 C 0.35316(11) 0.58554(7) 0.61310(6) 0.0277(2) Uani 1 1 d . . . . .
C7 C 0.08624(12) 0.64373(7) 0.69148(7) 0.0316(3) Uani 1 1 d . . . . .
C8 C -0.02161(13) 0.60612(8) 0.67081(9) 0.0430(4) Uani 1 1 d . . . . .
C9 C -0.10748(15) 0.60461(10) 0.71252(11) 0.0566(5) Uani 1 1 d . . . . .
H9 H -0.180999 0.579597 0.699279 0.068 Uiso 1 1 calc R U . . .
C10 C -0.08749(16) 0.63885(11) 0.77278(11) 0.0607(5) Uani 1 1 d . . . . .
H10 H -0.146636 0.636436 0.800913 0.073 Uiso 1 1 calc R U . . .
C11 C 0.01813(16) 0.67674(10) 0.79264(9) 0.0508(4) Uani 1 1 d . . . . .
H11 H 0.030584 0.700712 0.834028 0.061 Uiso 1 1 calc R U . . .
C12 C 0.10678(13) 0.67987(8) 0.75192(7) 0.0375(3) Uani 1 1 d . . . . .
C13 C -0.04467(15) 0.56880(10) 0.60517(11) 0.0578(5) Uani 1 1 d . . . . .
H13A H -0.041377 0.605798 0.570685 0.087 Uiso 1 1 calc R U . . .
H13B H -0.123899 0.545620 0.599454 0.087 Uiso 1 1 calc R U . . .
H13C H 0.016221 0.530624 0.602531 0.087 Uiso 1 1 calc R U . . .
C14 C 0.22093(16) 0.72162(11) 0.77320(8) 0.0491(4) Uani 1 1 d . . . . .
H14A H 0.288826 0.687466 0.775108 0.074 Uiso 1 1 calc R U . . .
H14B H 0.219139 0.743215 0.816567 0.074 Uiso 1 1 calc R U . . .
H14C H 0.229261 0.761399 0.741802 0.074 Uiso 1 1 calc R U . . .
C15 C 0.44298(12) 0.52408(8) 0.62182(6) 0.0317(3) Uani 1 1 d . . . . .
C16 C 0.42857(15) 0.46192(8) 0.58006(7) 0.0418(3) Uani 1 1 d . . . . .
C17 C 0.51107(18) 0.40415(9) 0.59176(9) 0.0543(5) Uani 1 1 d . . . . .
H17 H 0.502604 0.361510 0.564368 0.065 Uiso 1 1 calc R U . . .
C18 C 0.60539(17) 0.40798(11) 0.64281(10) 0.0577(5) Uani 1 1 d . . . . .
H18 H 0.660868 0.368142 0.649997 0.069 Uiso 1 1 calc R U . . .
C19 C 0.61884(14) 0.46919(10) 0.68302(9) 0.0495(4) Uani 1 1 d . . . . .
H19 H 0.683849 0.471213 0.717745 0.059 Uiso 1 1 calc R U . . .
C20 C 0.53850(12) 0.52838(9) 0.67363(7) 0.0367(3) Uani 1 1 d . . . . .
C21 C 0.32712(19) 0.45797(10) 0.52433(8) 0.0548(4) Uani 1 1 d . . . . .
H21A H 0.341573 0.493051 0.490083 0.082 Uiso 1 1 calc R U . . .
H21B H 0.252222 0.470847 0.540155 0.082 Uiso 1 1 calc R U . . .
H21C H 0.321436 0.407440 0.506438 0.082 Uiso 1 1 calc R U . . .
C22 C 0.55625(13) 0.59582(10) 0.71711(7) 0.0427(3) Uani 1 1 d . . . . .
H22A H 0.491109 0.599011 0.743423 0.064 Uiso 1 1 calc R U . . .
H22B H 0.556503 0.640576 0.690113 0.064 Uiso 1 1 calc R U . . .
H22C H 0.632704 0.591761 0.746106 0.064 Uiso 1 1 calc R U . . .
C23 C 0.29979(11) 0.41840(7) 0.78852(6) 0.0271(2) Uani 1 1 d . . . . .
C24 C 0.37313(11) 0.42032(7) 0.84958(6) 0.0291(3) Uani 1 1 d . . . . .
C25 C 0.36615(13) 0.36489(8) 0.89593(7) 0.0353(3) Uani 1 1 d . . . . .
H25 H 0.415556 0.367170 0.937223 0.042 Uiso 1 1 calc R U . . .
C26 C 0.28680(14) 0.30638(8) 0.88159(7) 0.0358(3) Uani 1 1 d . . . . .
C27 C 0.21362(13) 0.30233(8) 0.82132(7) 0.0346(3) Uani 1 1 d . . . . .
H27 H 0.159379 0.262160 0.811713 0.041 Uiso 1 1 calc R U . . .
C28 C 0.22112(11) 0.35775(7) 0.77560(6) 0.0296(3) Uani 1 1 d D . . . .
C29 C 0.46419(13) 0.48026(8) 0.86536(6) 0.0325(3) Uani 1 1 d . . . . .
C30 C 0.58402(13) 0.46486(9) 0.86035(7) 0.0394(3) Uani 1 1 d . . . . .
C31 C 0.66908(15) 0.52018(11) 0.87697(8) 0.0509(4) Uani 1 1 d . . . . .
H31 H 0.750607 0.510372 0.874003 0.061 Uiso 1 1 calc R U . . .
C32 C 0.63632(17) 0.58930(11) 0.89774(8) 0.0562(5) Uani 1 1 d . . . . .
H32 H 0.695391 0.626485 0.908962 0.067 Uiso 1 1 calc R U . . .
C33 C 0.51860(17) 0.60443(10) 0.90224(8) 0.0513(4) Uani 1 1 d . . . . .
H33 H 0.496979 0.652223 0.916146 0.062 Uiso 1 1 calc R U . . .
C34 C 0.43046(14) 0.55027(9) 0.88657(7) 0.0398(3) Uani 1 1 d . . . . .
C35 C 0.62085(15) 0.38975(10) 0.83734(9) 0.0496(4) Uani 1 1 d . . . . .
H35A H 0.603688 0.351402 0.868320 0.074 Uiso 1 1 calc R U . . .
H35B H 0.706618 0.390065 0.834712 0.074 Uiso 1 1 calc R U . . .
H35C H 0.576117 0.379069 0.794058 0.074 Uiso 1 1 calc R U . . .
C36 C 0.30275(17) 0.56610(10) 0.89466(10) 0.0532(4) Uani 1 1 d . . . . .
H36A H 0.250359 0.554755 0.853767 0.080 Uiso 1 1 calc R U . . .
H36B H 0.294509 0.618681 0.905553 0.080 Uiso 1 1 calc R U . . .
H36C H 0.280282 0.535169 0.929930 0.080 Uiso 1 1 calc R U . . .
C45 C 0.27905(14) 0.75589(9) 0.51029(7) 0.0414(3) Uani 1 1 d D . . . .
C46 C 0.28156(17) 0.24483(10) 0.92942(8) 0.0500(4) Uani 1 1 d . . . . .
F1B F 0.3917(3) 0.7787(3) 0.5092(3) 0.0605(12) Uani 0.610(19) 1 d D U P A 1
F2B F 0.2387(9) 0.7360(4) 0.4507(3) 0.078(2) Uani 0.610(19) 1 d D U P A 1
F3B F 0.2260(7) 0.8198(2) 0.5242(3) 0.0634(11) Uani 0.610(19) 1 d D U P A 1
C37B C 0.1396(10) 0.3612(7) 0.7106(4) 0.0297(17) Uani 0.472(18) 1 d D U P B 1
C38B C 0.1850(9) 0.3323(5) 0.6562(3) 0.0380(15) Uani 0.472(18) 1 d D U P B 1
C39B C 0.1128(10) 0.3330(6) 0.5951(3) 0.0523(19) Uani 0.472(18) 1 d D U P B 1
H39B H 0.143182 0.314654 0.557702 0.063 Uiso 0.472(18) 1 calc R U P B 1
C40B C -0.0018(9) 0.3601(6) 0.5890(4) 0.056(2) Uani 0.472(18) 1 d D U P B 1
H40B H -0.050051 0.361103 0.547365 0.067 Uiso 0.472(18) 1 calc R U P B 1
C41B C -0.0472(7) 0.3859(6) 0.6435(5) 0.0539(18) Uani 0.472(18) 1 d D U P B 1
H41B H -0.127203 0.403468 0.638694 0.065 Uiso 0.472(18) 1 calc R U P B 1
C42B C 0.0217(8) 0.3868(7) 0.7049(5) 0.0365(17) Uani 0.472(18) 1 d D U P B 1
C43B C 0.3071(9) 0.2982(6) 0.6632(4) 0.0499(17) Uani 0.472(18) 1 d D U P B 1
H43A H 0.308624 0.253065 0.689822 0.075 Uiso 0.472(18) 1 calc R U P B 1
H43B H 0.365956 0.333750 0.684501 0.075 Uiso 0.472(18) 1 calc R U P B 1
H43C H 0.326448 0.285587 0.619853 0.075 Uiso 0.472(18) 1 calc R U P B 1
C44B C -0.0283(10) 0.4135(7) 0.7646(6) 0.056(2) Uani 0.472(18) 1 d D U P B 1
H44A H -0.107445 0.435364 0.751128 0.084 Uiso 0.472(18) 1 calc R U P B 1
H44B H 0.025135 0.450970 0.787411 0.084 Uiso 0.472(18) 1 calc R U P B 1
H44C H -0.035216 0.371383 0.793863 0.084 Uiso 0.472(18) 1 calc R U P B 1
F1A F 0.3746(11) 0.7923(7) 0.5163(4) 0.091(3) Uani 0.390(19) 1 d D U P A 2
F2A F 0.2683(12) 0.7237(6) 0.4510(4) 0.070(2) Uani 0.390(19) 1 d D U P A 2
F3A F 0.1817(13) 0.7983(8) 0.5006(8) 0.085(4) Uani 0.390(19) 1 d D U P A 2
C37A C 0.1560(8) 0.3458(7) 0.7075(4) 0.0283(15) Uani 0.528(18) 1 d D U P B 2
C38A C 0.2145(8) 0.3115(5) 0.6598(3) 0.0376(14) Uani 0.528(18) 1 d D U P B 2
C39A C 0.1527(8) 0.3045(6) 0.5970(3) 0.0552(15) Uani 0.528(18) 1 d D U P B 2
H39A H 0.190328 0.280771 0.564401 0.066 Uiso 0.528(18) 1 calc R U P B 2
C40A C 0.0385(9) 0.3310(6) 0.5809(3) 0.0567(17) Uani 0.528(18) 1 d D U P B 2
H40A H -0.001584 0.325502 0.537420 0.068 Uiso 0.528(18) 1 calc R U P B 2
C41A C -0.0189(8) 0.3655(4) 0.6273(4) 0.0499(16) Uani 0.528(18) 1 d D U P B 2
H41A H -0.097712 0.384214 0.615650 0.060 Uiso 0.528(18) 1 calc R U P B 2
C42A C 0.0396(8) 0.3729(6) 0.6914(4) 0.0373(14) Uani 0.528(18) 1 d D U P B 2
C43A C 0.3376(8) 0.2791(5) 0.6777(4) 0.0487(14) Uani 0.528(18) 1 d D U P B 2
H43D H 0.392663 0.317915 0.696894 0.073 Uiso 0.528(18) 1 calc R U P B 2
H43E H 0.365252 0.259310 0.638373 0.073 Uiso 0.528(18) 1 calc R U P B 2
H43F H 0.335114 0.238935 0.709514 0.073 Uiso 0.528(18) 1 calc R U P B 2
C44A C -0.0234(8) 0.4091(5) 0.7424(5) 0.0485(17) Uani 0.528(18) 1 d D U P B 2
H44D H -0.033057 0.372849 0.776683 0.073 Uiso 0.528(18) 1 calc R U P B 2
H44E H -0.102200 0.426602 0.722097 0.073 Uiso 0.528(18) 1 calc R U P B 2
H44F H 0.023920 0.451282 0.761724 0.073 Uiso 0.528(18) 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 C1 2.0386(12) . ?
Fe1 C23 2.0344(12) . ?
F4 C46 1.336(2) . ?
F5 C46 1.339(2) . ?
F6 C46 1.337(2) . ?
C1 C2 1.4042(17) . ?
C1 C6 1.4087(17) . ?
C2 C3 1.3951(18) . ?
C2 C7 1.4984(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.3904(19) . ?
C4 C5 1.388(2) . ?
C4 C45 1.4983(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.3866(18) . ?
C6 C15 1.4948(18) . ?
C7 C8 1.406(2) . ?
C7 C12 1.397(2) . ?
C8 C9 1.391(2) . ?
C8 C13 1.502(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.402(2) . ?
C12 C14 1.503(2) . ?
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 C16 1.407(2) . ?
C15 C20 1.407(2) . ?
C16 C17 1.394(2) . ?
C16 C21 1.504(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.375(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.395(2) . ?
C20 C22 1.506(2) . ?
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 C24 1.4054(17) . ?
C23 C28 1.4087(18) . ?
C24 C25 1.3931(19) . ?
C24 C29 1.4940(18) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(2) . ?
C26 C27 1.393(2) . ?
C26 C46 1.492(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.3849(19) . ?
C28 C37B 1.515(8) . ?
C28 C37A 1.506(7) . ?
C29 C30 1.403(2) . ?
C29 C34 1.405(2) . ?
C30 C31 1.392(2) . ?
C30 C35 1.512(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.376(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.398(2) . ?
C34 C36 1.506(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C45 F1B 1.343(4) . ?
C45 F2B 1.299(6) . ?
C45 F3B 1.348(4) . ?
C45 F1A 1.254(8) . ?
C45 F2A 1.345(8) . ?
C45 F3A 1.331(6) . ?
C37B C38B 1.404(8) . ?
C37B C42B 1.400(8) . ?
C38B C39B 1.399(8) . ?
C38B C43B 1.499(7) . ?
C39B H39B 0.9500 . ?
C39B C40B 1.374(9) . ?
C40B H40B 0.9500 . ?
C40B C41B 1.384(8) . ?
C41B H41B 0.9500 . ?
C41B C42B 1.390(8) . ?
C42B C44B 1.508(7) . ?
C43B H43A 0.9800 . ?
C43B H43B 0.9800 . ?
C43B H43C 0.9800 . ?
C44B H44A 0.9800 . ?
C44B H44B 0.9800 . ?
C44B H44C 0.9800 . ?
C37A C38A 1.407(7) . ?
C37A C42A 1.398(7) . ?
C38A C39A 1.387(7) . ?
C38A C43A 1.506(6) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.372(7) . ?
C40A H40A 0.9500 . ?
C40A C41A 1.383(7) . ?
C41A H41A 0.9500 . ?
C41A C42A 1.398(8) . ?
C42A C44A 1.505(7) . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 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
C23 Fe1 C1 170.03(5) . . ?
C2 C1 Fe1 132.10(9) . . ?
C2 C1 C6 117.59(11) . . ?
C6 C1 Fe1 110.31(9) . . ?
C1 C2 C7 118.84(11) . . ?
C3 C2 C1 120.90(12) . . ?
C3 C2 C7 120.26(11) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.80(12) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C45 121.21(13) . . ?
C5 C4 C3 120.66(12) . . ?
C5 C4 C45 118.14(13) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.21(12) . . ?
C6 C5 H5 120.4 . . ?
C1 C6 C15 116.74(11) . . ?
C5 C6 C1 121.85(12) . . ?
C5 C6 C15 121.41(11) . . ?
C8 C7 C2 118.59(13) . . ?
C12 C7 C2 120.16(12) . . ?
C12 C7 C8 121.24(13) . . ?
C7 C8 C13 121.16(14) . . ?
C9 C8 C7 118.37(17) . . ?
C9 C8 C13 120.46(16) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 120.99(17) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.52(15) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.28(18) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 118.58(15) . . ?
C7 C12 C14 121.13(13) . . ?
C11 C12 C14 120.28(15) . . ?
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 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C6 119.89(13) . . ?
C20 C15 C6 118.92(12) . . ?
C20 C15 C16 121.15(13) . . ?
C15 C16 C21 120.93(14) . . ?
C17 C16 C15 118.14(16) . . ?
C17 C16 C21 120.93(16) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.02(17) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.26(15) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.03(17) . . ?
C20 C19 H19 119.5 . . ?
C15 C20 C22 121.25(13) . . ?
C19 C20 C15 118.40(15) . . ?
C19 C20 C22 120.33(15) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 Fe1 127.45(9) . . ?
C24 C23 C28 117.55(11) . . ?
C28 C23 Fe1 114.96(9) . . ?
C23 C24 C29 120.73(11) . . ?
C25 C24 C23 120.96(12) . . ?
C25 C24 C29 118.26(12) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.78(12) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C27 120.79(12) . . ?
C25 C26 C46 120.62(13) . . ?
C27 C26 C46 118.55(13) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 C26 119.00(13) . . ?
C28 C27 H27 120.5 . . ?
C23 C28 C37B 114.9(6) . . ?
C23 C28 C37A 119.8(5) . . ?
C27 C28 C23 121.92(12) . . ?
C27 C28 C37B 123.0(6) . . ?
C27 C28 C37A 117.7(5) . . ?
C30 C29 C24 118.98(13) . . ?
C30 C29 C34 120.66(14) . . ?
C34 C29 C24 120.33(13) . . ?
C29 C30 C35 120.93(14) . . ?
C31 C30 C29 118.79(16) . . ?
C31 C30 C35 120.28(15) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.79(17) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.32(15) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.74(17) . . ?
C34 C33 H33 119.6 . . ?
C29 C34 C36 120.89(13) . . ?
C33 C34 C29 118.69(15) . . ?
C33 C34 C36 120.39(15) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
F1B C45 C4 111.7(2) . . ?
F1B C45 F3B 101.3(3) . . ?
F2B C45 C4 115.2(3) . . ?
F2B C45 F1B 105.7(4) . . ?
F2B C45 F3B 109.4(4) . . ?
F3B C45 C4 112.53(19) . . ?
F1A C45 C4 115.2(4) . . ?
F1A C45 F2A 106.0(7) . . ?
F1A C45 F3A 113.4(6) . . ?
F2A C45 C4 109.2(5) . . ?
F3A C45 C4 112.8(3) . . ?
F3A C45 F2A 98.5(8) . . ?
F4 C46 F5 106.63(16) . . ?
F4 C46 F6 106.25(14) . . ?
F4 C46 C26 113.58(14) . . ?
F5 C46 C26 112.32(14) . . ?
F6 C46 F5 104.76(15) . . ?
F6 C46 C26 112.66(15) . . ?
C38B C37B C28 116.7(6) . . ?
C42B C37B C28 122.4(6) . . ?
C42B C37B C38B 120.7(6) . . ?
C37B C38B C43B 121.0(6) . . ?
C39B C38B C37B 119.1(6) . . ?
C39B C38B C43B 119.9(6) . . ?
C38B C39B H39B 119.9 . . ?
C40B C39B C38B 120.2(6) . . ?
C40B C39B H39B 119.9 . . ?
C39B C40B H40B 119.9 . . ?
C39B C40B C41B 120.2(5) . . ?
C41B C40B H40B 119.9 . . ?
C40B C41B H41B 119.3 . . ?
C40B C41B C42B 121.4(6) . . ?
C42B C41B H41B 119.3 . . ?
C37B C42B C44B 120.3(7) . . ?
C41B C42B C37B 118.2(6) . . ?
C41B C42B C44B 121.6(6) . . ?
C38B C43B H43A 109.5 . . ?
C38B C43B H43B 109.5 . . ?
C38B C43B H43C 109.5 . . ?
H43A C43B H43B 109.5 . . ?
H43A C43B H43C 109.5 . . ?
H43B C43B H43C 109.5 . . ?
C42B C44B H44A 109.5 . . ?
C42B C44B H44B 109.5 . . ?
C42B C44B H44C 109.5 . . ?
H44A C44B H44B 109.5 . . ?
H44A C44B H44C 109.5 . . ?
H44B C44B H44C 109.5 . . ?
C38A C37A C28 120.1(5) . . ?
C42A C37A C28 119.1(5) . . ?
C42A C37A C38A 120.7(6) . . ?
C37A C38A C43A 120.8(5) . . ?
C39A C38A C37A 118.1(6) . . ?
C39A C38A C43A 121.1(5) . . ?
C38A C39A H39A 119.2 . . ?
C40A C39A C38A 121.6(5) . . ?
C40A C39A H39A 119.2 . . ?
C39A C40A H40A 119.7 . . ?
C39A C40A C41A 120.6(5) . . ?
C41A C40A H40A 119.7 . . ?
C40A C41A H41A 120.2 . . ?
C40A C41A C42A 119.7(5) . . ?
C42A C41A H41A 120.2 . . ?
C37A C42A C44A 120.8(6) . . ?
C41A C42A C37A 119.4(6) . . ?
C41A C42A C44A 119.9(6) . . ?
C38A C43A H43D 109.5 . . ?
C38A C43A H43E 109.5 . . ?
C38A C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C42A C44A H44D 109.5 . . ?
C42A C44A H44E 109.5 . . ?
C42A C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 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 C2 C3 179.64(10) . . . . ?
Fe1 C1 C2 C7 -0.61(18) . . . . ?
Fe1 C1 C6 C5 -179.48(10) . . . . ?
Fe1 C1 C6 C15 -0.48(14) . . . . ?
Fe1 C23 C24 C25 176.35(10) . . . . ?
Fe1 C23 C24 C29 -6.20(18) . . . . ?
Fe1 C23 C28 C27 -176.72(11) . . . . ?
Fe1 C23 C28 C37B -1.3(4) . . . . ?
Fe1 C23 C28 C37A 12.5(4) . . . . ?
C1 C2 C3 C4 -0.2(2) . . . . ?
C1 C2 C7 C8 -89.15(15) . . . . ?
C1 C2 C7 C12 89.37(16) . . . . ?
C1 C6 C15 C16 98.67(15) . . . . ?
C1 C6 C15 C20 -78.93(16) . . . . ?
C2 C1 C6 C5 0.12(18) . . . . ?
C2 C1 C6 C15 179.12(11) . . . . ?
C2 C3 C4 C5 0.0(2) . . . . ?
C2 C3 C4 C45 179.51(13) . . . . ?
C2 C7 C8 C9 177.51(13) . . . . ?
C2 C7 C8 C13 -2.9(2) . . . . ?
C2 C7 C12 C11 -177.21(13) . . . . ?
C2 C7 C12 C14 3.0(2) . . . . ?
C3 C2 C7 C8 90.60(16) . . . . ?
C3 C2 C7 C12 -90.87(16) . . . . ?
C3 C4 C5 C6 0.3(2) . . . . ?
C3 C4 C45 F1B 136.9(3) . . . . ?
C3 C4 C45 F2B -102.5(6) . . . . ?
C3 C4 C45 F3B 23.8(4) . . . . ?
C3 C4 C45 F1A 120.7(8) . . . . ?
C3 C4 C45 F2A -120.1(6) . . . . ?
C3 C4 C45 F3A -11.7(11) . . . . ?
C4 C5 C6 C1 -0.3(2) . . . . ?
C4 C5 C6 C15 -179.29(13) . . . . ?
C5 C4 C45 F1B -43.5(3) . . . . ?
C5 C4 C45 F2B 77.0(6) . . . . ?
C5 C4 C45 F3B -156.6(4) . . . . ?
C5 C4 C45 F1A -59.7(8) . . . . ?
C5 C4 C45 F2A 59.4(6) . . . . ?
C5 C4 C45 F3A 167.9(11) . . . . ?
C5 C6 C15 C16 -82.32(17) . . . . ?
C5 C6 C15 C20 100.07(15) . . . . ?
C6 C1 C2 C3 0.14(18) . . . . ?
C6 C1 C2 C7 179.89(11) . . . . ?
C6 C15 C16 C17 -176.96(13) . . . . ?
C6 C15 C16 C21 3.1(2) . . . . ?
C6 C15 C20 C19 177.25(13) . . . . ?
C6 C15 C20 C22 -4.30(19) . . . . ?
C7 C2 C3 C4 -179.93(12) . . . . ?
C7 C8 C9 C10 -0.2(2) . . . . ?
C8 C7 C12 C11 1.3(2) . . . . ?
C8 C7 C12 C14 -178.48(14) . . . . ?
C8 C9 C10 C11 1.1(3) . . . . ?
C9 C10 C11 C12 -0.8(3) . . . . ?
C10 C11 C12 C7 -0.4(2) . . . . ?
C10 C11 C12 C14 179.41(15) . . . . ?
C12 C7 C8 C9 -1.0(2) . . . . ?
C12 C7 C8 C13 178.58(14) . . . . ?
C13 C8 C9 C10 -179.80(16) . . . . ?
C15 C16 C17 C18 -0.5(2) . . . . ?
C16 C15 C20 C19 -0.3(2) . . . . ?
C16 C15 C20 C22 178.12(13) . . . . ?
C16 C17 C18 C19 0.2(3) . . . . ?
C17 C18 C19 C20 0.1(3) . . . . ?
C18 C19 C20 C15 0.0(2) . . . . ?
C18 C19 C20 C22 -178.51(15) . . . . ?
C20 C15 C16 C17 0.6(2) . . . . ?
C20 C15 C16 C21 -179.33(14) . . . . ?
C21 C16 C17 C18 179.42(16) . . . . ?
C23 C24 C25 C26 0.8(2) . . . . ?
C23 C24 C29 C30 -100.02(15) . . . . ?
C23 C24 C29 C34 81.67(17) . . . . ?
C23 C28 C37B C38B 86.8(10) . . . . ?
C23 C28 C37B C42B -97.7(12) . . . . ?
C23 C28 C37A C38A 80.4(9) . . . . ?
C23 C28 C37A C42A -96.1(10) . . . . ?
C24 C23 C28 C27 1.20(19) . . . . ?
C24 C23 C28 C37B 176.7(4) . . . . ?
C24 C23 C28 C37A -169.6(4) . . . . ?
C24 C25 C26 C27 -0.1(2) . . . . ?
C24 C25 C26 C46 177.41(15) . . . . ?
C24 C29 C30 C31 -178.12(13) . . . . ?
C24 C29 C30 C35 1.9(2) . . . . ?
C24 C29 C34 C33 178.62(13) . . . . ?
C24 C29 C34 C36 0.8(2) . . . . ?
C25 C24 C29 C30 77.50(17) . . . . ?
C25 C24 C29 C34 -100.80(16) . . . . ?
C25 C26 C27 C28 0.0(2) . . . . ?
C25 C26 C46 F4 13.0(2) . . . . ?
C25 C26 C46 F5 -108.06(18) . . . . ?
C25 C26 C46 F6 133.91(16) . . . . ?
C26 C27 C28 C23 -0.6(2) . . . . ?
C26 C27 C28 C37B -175.7(4) . . . . ?
C26 C27 C28 C37A 170.4(4) . . . . ?
C27 C26 C46 F4 -169.38(15) . . . . ?
C27 C26 C46 F5 69.5(2) . . . . ?
C27 C26 C46 F6 -48.5(2) . . . . ?
C27 C28 C37B C38B -97.8(10) . . . . ?
C27 C28 C37B C42B 77.7(12) . . . . ?
C27 C28 C37A C38A -90.8(9) . . . . ?
C27 C28 C37A C42A 92.7(10) . . . . ?
C28 C23 C24 C25 -1.27(19) . . . . ?
C28 C23 C24 C29 176.18(12) . . . . ?
C28 C37B C38B C39B 179.0(8) . . . . ?
C28 C37B C38B C43B 1.3(15) . . . . ?
C28 C37B C42B C41B -178.2(10) . . . . ?
C28 C37B C42B C44B 1.0(17) . . . . ?
C28 C37A C38A C39A -177.3(7) . . . . ?
C28 C37A C38A C43A 6.5(13) . . . . ?
C28 C37A C42A C41A 176.5(9) . . . . ?
C28 C37A C42A C44A -4.0(15) . . . . ?
C29 C24 C25 C26 -176.76(13) . . . . ?
C29 C30 C31 C32 -0.3(2) . . . . ?
C30 C29 C34 C33 0.3(2) . . . . ?
C30 C29 C34 C36 -177.49(14) . . . . ?
C30 C31 C32 C33 -0.1(3) . . . . ?
C31 C32 C33 C34 0.6(3) . . . . ?
C32 C33 C34 C29 -0.7(2) . . . . ?
C32 C33 C34 C36 177.10(16) . . . . ?
C34 C29 C30 C31 0.2(2) . . . . ?
C34 C29 C30 C35 -179.78(14) . . . . ?
C35 C30 C31 C32 179.63(15) . . . . ?
C45 C4 C5 C6 -179.27(13) . . . . ?
C46 C26 C27 C28 -177.55(14) . . . . ?
C37B C38B C39B C40B -1.6(12) . . . . ?
C38B C37B C42B C41B -2.9(18) . . . . ?
C38B C37B C42B C44B 176.2(10) . . . . ?
C38B C39B C40B C41B -0.9(10) . . . . ?
C39B C40B C41B C42B 1.4(12) . . . . ?
C40B C41B C42B C37B 0.5(15) . . . . ?
C40B C41B C42B C44B -178.7(8) . . . . ?
C42B C37B C38B C39B 3.5(17) . . . . ?
C42B C37B C38B C43B -174.2(10) . . . . ?
C43B C38B C39B C40B 176.1(6) . . . . ?
C37A C38A C39A C40A 1.0(11) . . . . ?
C38A C37A C42A C41A 0.1(16) . . . . ?
C38A C37A C42A C44A 179.5(9) . . . . ?
C38A C39A C40A C41A -0.2(9) . . . . ?
C39A C40A C41A C42A -0.7(10) . . . . ?
C40A C41A C42A C37A 0.7(14) . . . . ?
C40A C41A C42A C44A -178.7(7) . . . . ?
C42A C37A C38A C39A -0.9(14) . . . . ?
C42A C37A C38A C43A -177.1(9) . . . . ?
C43A C38A C39A C40A 177.1(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 100 electrons were 
found in a volume of 436Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.5[C6H14] per Formula Unit 
which account for 100 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 0.500 198.2 49.5 '1 C6H14'
2 0.000 0.500 1.000 198.2 49.5 '1 C6H14'
3 0.433 0.739 0.708 10.3 0.0 ?
4 0.433 0.761 0.208 10.3 0.0 ?
5 0.567 0.239 0.792 10.3 0.0 ?
6 0.567 0.261 0.292 10.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_olex2_submission_original_sample_id FELJTB
_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 1.914
_oxdiff_exptl_absorpt_empirical_full_min 0.774
