# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2024

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

data_frg4_128
_database_code_depnum_ccdc_archive 'CCDC 2213653'
loop_
_audit_author_name
_audit_author_address
'Biswajit Saha'
;Senior Scientist 
India
;
_audit_update_record             
;
2022-10-18 deposited with the CCDC.	2024-05-27 downloaded from the CCDC.
;
_audit_creation_date             2022-08-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H32 Fe Ir N4, F6 P'
_chemical_formula_sum            'C42 H32 F6 Fe Ir N4 P'
_chemical_formula_weight         985.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0192 0.0096 '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'
F F 0.0754 0.0551 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1537 3.2131 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.3963 6.8162 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0326 0.0184 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.3036 0.4370 '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                   16.71160(10)
_cell_length_b                   14.07180(10)
_cell_length_c                   15.44540(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.0980(10)
_cell_angle_gamma                90
_cell_volume                     3611.62(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29528
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      68.1100
_cell_measurement_theta_min      2.6460
_shelx_estimated_absorpt_T_max   0.430
_shelx_estimated_absorpt_T_min   0.103
_exptl_absorpt_coefficient_mu    11.270
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 3 10 0.0502
2 1 -10 0.0931
-1 9 -1 0.1338
1 -9 3 0.1674
-10 -1 4 0.0535
-9 0 -4 0.0589
11 0 0 0.0248

_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            42163
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.354
_diffrn_reflns_theta_min         2.659
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     14.00 109.00   0.50    0.20    --   40.33  77.00-150.00  190
  2  ω     14.00 109.00   0.50    0.20    --   40.33  77.00  60.00  190
  3  ω     14.00 109.00   0.50    0.20    --   40.33  77.00  90.00  190
  4  ω     14.00 109.00   0.50    0.20    --   40.33  77.00 120.00  190
  5  ω     14.00 109.00   0.50    0.20    --   40.33  77.00 150.00  190
  6  ω     25.00 111.00   0.50    0.20    --   40.33  25.00  60.00  172
  7  ω     82.00 167.00   0.50    0.55    --   96.67  25.00-150.00  170
  8  ω     99.00 164.00   0.50    0.55    --   96.67 117.00 -67.00  130
  9  ω     99.00 164.00   0.50    0.55    --   96.67 117.00 -30.00  130
 10  ω    105.00 170.00   0.50    0.55    --   96.67  96.00   0.00  130
 11  ω     81.00 164.00   0.50    0.55    --   96.67 145.00 120.00  166
 12  ω     80.00 163.00   0.50    0.55    --   96.67  42.00  90.00  166
 13  ω    -35.00  24.00   0.50    0.20    --   40.33 -12.00  90.00  118
 14  ω     29.00  68.00   0.50    0.55    --   96.67 -59.00  30.00   78
 15  ω     29.00  68.00   0.50    0.55    --   96.67 -59.00-120.00   78
 16  ω     30.00  57.00   0.50    0.55    --   96.67 -50.00-150.00   54
 17  ω     29.00  68.00   0.50    0.55    --   96.67 -59.00-150.00   78
 18  ω     28.00 105.00   0.50    0.55    --   96.67 -77.00-180.00  154
 19  ω     29.00  68.00   0.50    0.55    --   96.67 -59.00 -90.00   78
 20  ω     30.00  57.00   0.50    0.55    --   96.67 -50.00   0.00   54
 21  ω     30.00  57.00   0.50    0.55    --   96.67 -50.00  30.00   54
 22  ω     30.00  57.00   0.50    0.55    --   96.67 -50.00  60.00   54
 23  ω     30.00  57.00   0.50    0.55    --   96.67 -50.00  90.00   54
 24  ω     52.00 137.00   0.50    0.55    --   96.67-162.00  55.00  170
 25  ω     30.00 109.00   0.50    0.55    --   96.67-117.00  30.00  158
 26  ω     44.00 127.00   0.50    0.55    --   96.67-145.00 -30.00  166
 27  ω     30.00 109.00   0.50    0.55    --   96.67-117.00-154.00  158
 28  ω     30.00 109.00   0.50    0.55    --   96.67-117.00-180.00  158
 29  ω     52.00 113.00   0.50    0.20    --   40.33-162.00  55.00  122
 30  ω    -47.00 -15.00   0.50    0.55    --  -82.50  42.00-180.00   64
 31  ω     28.00  86.00   0.50    0.20    --   40.33-117.00-154.00  116
 32  ω     18.00  79.00   0.50    0.20    --   40.33-104.00  60.00  122
 33  ω    -47.00 -15.00   0.50    0.55    --  -82.50  42.00 -60.00   64
 34  ω    -47.00 -15.00   0.50    0.55    --  -82.50  42.00 -30.00   64
 35  ω    -24.00  35.00   0.50    0.20    --  -40.33  12.00 -60.00  118
 36  ω    -56.00  26.00   0.50    0.20    --  -40.33  50.00-120.00  164
 37  ω    -43.00  26.00   0.50    0.20    --  -40.33  38.00 -30.00  138
 38  ω    -31.00  30.00   0.50    0.20    --  -40.33  25.00  60.00  122
 39  ω    -63.00  27.00   0.50    0.20    --  -40.33  64.00  90.00  180
 40  ω   -112.00 -31.00   0.50    0.20    --  -40.33 162.00  83.00  162
 41  ω    -84.00  -6.00   0.50    0.20    --  -40.33 117.00 -67.00  156
 42  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00 -60.00  192
 43  ω   -107.00 -21.00   0.50    0.20    --  -40.33 -50.00 -60.00  172
 44  ω   -108.00 -17.00   0.50    0.20    --  -40.33 -64.00-150.00  182
 45  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00 -90.00  192
 46  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00   0.00  192
 47  ω   -108.00 -17.00   0.50    0.20    --  -40.33 -64.00 150.00  182
 48  ω   -150.00 -69.00   0.50    0.55    --  -82.50 -33.00  30.00  162
 49  ω   -149.00 -78.00   0.50    0.55    --  -82.50-117.00-154.00  142
 50  ω   -110.00 -48.00   0.50    0.20    --  -40.33-162.00  55.00  124
 51  ω   -141.00 -48.00   0.50    0.55    --  -82.50-162.00  55.00  186
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6003
_reflns_number_total             6569
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.961
_refine_diff_density_min         -1.567
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6569
_refine_ls_number_restraints     538
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.008
_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)+(0.0518P)²+4.8854P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0925
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
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
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
 C13(H13), C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23),
  C24(H24), C25(H25), C26(H26), C29(H29), C30(H30), C32(H32), C34(H34),
 C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?

# start Validation Reply Form
_vrf_PLAT973_frg4_128            
;
PROBLEM: Check Calcd Positive Resid. Density on       Ir1       2.35 eA-3  
RESPONSE: The crystals all showed strong diffuse scattering in the
form of diffuse Bragg peaks and scattering between them. As the model
does not account for this type of disorder this is believed to be the source of
the high electron density on the Ir.

;
# end Validation Reply Form
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
Ir1 Ir 0.35758(2) 0.49424(2) 0.72620(2) 0.01905(8) Uani 1 1 d . U . . .
Fe1 Fe 0.05744(4) 0.21084(5) 0.73573(4) 0.02852(16) Uani 1 1 d . U . . .
N1 N 0.44980(19) 0.4546(2) 0.81633(19) 0.0209(6) Uani 1 1 d . U . . .
N2 N 0.2698(2) 0.5233(2) 0.6267(2) 0.0219(7) Uani 1 1 d . U . . .
N3 N 0.34089(18) 0.6221(2) 0.79746(19) 0.0214(6) Uani 1 1 d . U . . .
N4 N 0.26346(19) 0.4584(2) 0.80282(19) 0.0204(6) Uani 1 1 d . U . . .
C1 C 0.4404(2) 0.4099(3) 0.8919(2) 0.0262(8) Uani 1 1 d . U . . .
H1 H 0.3874 0.3988 0.9066 0.031 Uiso 1 1 calc R U . . .
C2 C 0.5041(3) 0.3800(3) 0.9483(3) 0.0310(9) Uani 1 1 d . U . . .
H2 H 0.4954 0.3489 1.0011 0.037 Uiso 1 1 calc R U . . .
C3 C 0.5818(3) 0.3959(3) 0.9270(3) 0.0333(9) Uani 1 1 d . U . . .
H3 H 0.6271 0.3751 0.9645 0.040 Uiso 1 1 calc R U . . .
C4 C 0.5918(2) 0.4424(3) 0.8502(3) 0.0289(9) Uani 1 1 d . U . . .
H4 H 0.6445 0.4548 0.8352 0.035 Uiso 1 1 calc R U . . .
C5 C 0.5257(2) 0.4711(3) 0.7951(2) 0.0220(8) Uani 1 1 d . U . . .
C6 C 0.5285(3) 0.5190(3) 0.7107(3) 0.0227(8) Uani 1 1 d . U . . .
C7 C 0.5997(3) 0.5462(3) 0.6788(3) 0.0292(9) Uani 1 1 d . U . . .
H7 H 0.6501 0.5328 0.7111 0.035 Uiso 1 1 calc R U . . .
C8 C 0.5969(3) 0.5928(3) 0.5999(3) 0.0314(9) Uani 1 1 d . U . . .
H8 H 0.6452 0.6116 0.5775 0.038 Uiso 1 1 calc R U . . .
C9 C 0.5227(3) 0.6121(3) 0.5532(3) 0.0319(9) Uani 1 1 d . U . . .
H9 H 0.5207 0.6441 0.4989 0.038 Uiso 1 1 calc R U . . .
C10 C 0.4518(3) 0.5853(3) 0.5851(2) 0.0276(8) Uani 1 1 d . U . . .
H10 H 0.4021 0.5996 0.5521 0.033 Uiso 1 1 calc R U . . .
C11 C 0.4513(2) 0.5374(3) 0.6650(2) 0.0228(8) Uani 1 1 d . U . . .
C12 C 0.2305(2) 0.6063(3) 0.6144(2) 0.0260(8) Uani 1 1 d . U . . .
H12 H 0.2464 0.6579 0.6521 0.031 Uiso 1 1 calc R U . . .
C13 C 0.1679(3) 0.6200(3) 0.5493(3) 0.0331(9) Uani 1 1 d . U . . .
H13 H 0.1415 0.6797 0.5420 0.040 Uiso 1 1 calc R U . . .
C14 C 0.1450(3) 0.5439(3) 0.4952(3) 0.0360(10) Uani 1 1 d . U . . .
H14 H 0.1019 0.5505 0.4503 0.043 Uiso 1 1 calc R U . . .
C15 C 0.1853(3) 0.4586(3) 0.5070(3) 0.0334(10) Uani 1 1 d . U . . .
H15 H 0.1702 0.4065 0.4698 0.040 Uiso 1 1 calc R U . . .
C16 C 0.2475(2) 0.4486(3) 0.5728(2) 0.0246(8) Uani 1 1 d . U . . .
C17 C 0.2949(2) 0.3619(3) 0.5924(2) 0.0228(8) Uani 1 1 d . U . . .
C18 C 0.2803(3) 0.2765(3) 0.5466(2) 0.0277(8) Uani 1 1 d . U . . .
H18 H 0.2386 0.2731 0.4999 0.033 Uiso 1 1 calc R U . . .
C19 C 0.3264(3) 0.1978(3) 0.5692(3) 0.0312(9) Uani 1 1 d . U . . .
H19 H 0.3164 0.1396 0.5388 0.037 Uiso 1 1 calc R U . . .
C20 C 0.3879(3) 0.2043(3) 0.6372(3) 0.0289(9) Uani 1 1 d . U . . .
H20 H 0.4202 0.1501 0.6525 0.035 Uiso 1 1 calc R U . . .
C21 C 0.4032(2) 0.2882(3) 0.6830(2) 0.0259(8) Uani 1 1 d . U . . .
H21 H 0.4458 0.2906 0.7288 0.031 Uiso 1 1 calc R U . . .
C22 C 0.3563(2) 0.3698(3) 0.6624(2) 0.0209(7) Uani 1 1 d . U . . .
C23 C 0.3833(2) 0.7019(3) 0.7929(2) 0.0255(8) Uani 1 1 d . U . . .
H23 H 0.4248 0.7032 0.7553 0.031 Uiso 1 1 calc R U . . .
C24 C 0.3701(2) 0.7825(3) 0.8397(3) 0.0282(9) Uani 1 1 d . U . . .
H24 H 0.4024 0.8376 0.8354 0.034 Uiso 1 1 calc R U . . .
C25 C 0.3088(2) 0.7815(3) 0.8931(2) 0.0268(8) Uani 1 1 d . U . . .
H25 H 0.2969 0.8367 0.9249 0.032 Uiso 1 1 calc R U . . .
C26 C 0.2648(2) 0.6990(3) 0.8996(2) 0.0244(8) Uani 1 1 d . U . . .
H26 H 0.2236 0.6964 0.9374 0.029 Uiso 1 1 calc R U . . .
C27 C 0.2812(2) 0.6200(3) 0.8507(2) 0.0203(7) Uani 1 1 d . U . . .
C28 C 0.2372(2) 0.5288(3) 0.8532(2) 0.0225(8) Uani 1 1 d . U . . .
C29 C 0.1741(3) 0.5127(3) 0.9027(3) 0.0270(9) Uani 1 1 d . U . . .
H29 H 0.1561 0.5623 0.9377 0.032 Uiso 1 1 calc R U . . .
C30 C 0.1374(2) 0.4251(3) 0.9012(3) 0.0280(8) Uani 1 1 d . U . . .
H30 H 0.0942 0.4143 0.9353 0.034 Uiso 1 1 calc R U . . .
C31 C 0.1633(2) 0.3517(3) 0.8495(2) 0.0235(8) Uani 1 1 d . U . . .
C32 C 0.2274(2) 0.3731(3) 0.8019(2) 0.0216(7) Uani 1 1 d . U . . .
H32 H 0.2467 0.3245 0.7669 0.026 Uiso 1 1 calc R U . . .
C33 C 0.1275(2) 0.2570(3) 0.8433(2) 0.0257(8) Uani 1 1 d . U . . .
C34 C 0.1610(2) 0.1734(3) 0.8080(2) 0.0273(8) Uani 1 1 d . U . . .
H34 H 0.2125 0.1684 0.7875 0.033 Uiso 1 1 calc R U . . .
C35 C 0.1030(3) 0.0993(3) 0.8091(3) 0.0329(9) Uani 1 1 d . U . . .
H35 H 0.1093 0.0360 0.7897 0.039 Uiso 1 1 calc R U . . .
C36 C 0.0343(3) 0.1358(3) 0.8442(3) 0.0308(9) Uani 1 1 d . U . . .
H36 H -0.0133 0.1013 0.8520 0.037 Uiso 1 1 calc R U . . .
C37 C 0.0488(3) 0.2333(3) 0.8659(2) 0.0293(9) Uani 1 1 d . U . . .
H37 H 0.0128 0.2750 0.8907 0.035 Uiso 1 1 calc R U . . .
C38 C -0.0154(3) 0.3051(4) 0.6653(3) 0.0450(12) Uani 1 1 d . U . . .
H38 H -0.0419 0.3576 0.6883 0.054 Uiso 1 1 calc R U . . .
C39 C -0.0465(3) 0.2124(4) 0.6540(3) 0.0385(10) Uani 1 1 d . U . . .
H39 H -0.0976 0.1912 0.6680 0.046 Uiso 1 1 calc R U . . .
C40 C 0.0128(3) 0.1558(4) 0.6177(3) 0.0406(11) Uani 1 1 d . U . . .
H40 H 0.0078 0.0904 0.6028 0.049 Uiso 1 1 calc R U . . .
C41 C 0.0795(3) 0.2139(4) 0.6080(3) 0.0457(12) Uani 1 1 d . U . . .
H41 H 0.1279 0.1943 0.5860 0.055 Uiso 1 1 calc R U . . .
C42 C 0.0624(3) 0.3067(4) 0.6366(3) 0.0519(13) Uani 1 1 d . U . . .
H42 H 0.0969 0.3603 0.6365 0.062 Uiso 1 1 calc R U . . .
P1 P 0.83159(7) 0.38411(8) 0.85328(7) 0.0346(3) Uani 1 1 d . U . . .
F1 F 0.8096(3) 0.4811(2) 0.8983(2) 0.0661(11) Uani 1 1 d . U . . .
F2 F 0.85123(15) 0.28543(18) 0.80895(16) 0.0375(6) Uani 1 1 d . U . . .
F3 F 0.75138(17) 0.3372(2) 0.8825(2) 0.0582(8) Uani 1 1 d . U . . .
F4 F 0.78342(16) 0.4198(2) 0.76446(16) 0.0463(7) Uani 1 1 d . U . . .
F5 F 0.91292(16) 0.42726(19) 0.82667(18) 0.0472(7) Uani 1 1 d . U . . .
F6 F 0.87912(18) 0.34761(19) 0.94375(16) 0.0461(7) Uani 1 1 d . 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
Ir1 N1 2.042(3) . ?
Ir1 N2 2.050(3) . ?
Ir1 N3 2.143(3) . ?
Ir1 N4 2.127(3) . ?
Ir1 C11 2.008(4) . ?
Ir1 C22 2.009(4) . ?
Fe1 C33 2.035(4) . ?
Fe1 C34 2.027(4) . ?
Fe1 C35 2.036(4) . ?
Fe1 C36 2.051(4) . ?
Fe1 C37 2.055(4) . ?
Fe1 C38 2.035(5) . ?
Fe1 C39 2.036(4) . ?
Fe1 C40 2.047(4) . ?
Fe1 C41 2.046(4) . ?
Fe1 C42 2.049(5) . ?
N1 C1 1.350(5) . ?
N1 C5 1.364(5) . ?
N2 C12 1.343(5) . ?
N2 C16 1.368(5) . ?
N3 C23 1.334(5) . ?
N3 C27 1.359(5) . ?
N4 C28 1.361(5) . ?
N4 C32 1.341(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.369(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(5) . ?
C5 C6 1.472(6) . ?
C6 C7 1.390(6) . ?
C6 C11 1.427(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.407(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(6) . ?
C16 C17 1.468(5) . ?
C17 C18 1.402(5) . ?
C17 C22 1.414(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.372(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.407(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.375(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(5) . ?
C27 C28 1.482(5) . ?
C28 C29 1.385(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.376(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.402(5) . ?
C31 C32 1.395(5) . ?
C31 C33 1.460(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.436(6) . ?
C33 C37 1.435(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.426(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.417(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.426(6) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.409(7) . ?
C38 C42 1.417(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.431(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.404(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.417(8) . ?
C42 H42 0.9500 . ?
P1 F1 1.592(3) . ?
P1 F2 1.598(3) . ?
P1 F3 1.601(3) . ?
P1 F4 1.596(3) . ?
P1 F5 1.582(3) . ?
P1 F6 1.616(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ir1 N2 173.67(12) . . ?
N1 Ir1 N3 90.53(12) . . ?
N1 Ir1 N4 96.03(12) . . ?
N2 Ir1 N3 95.50(12) . . ?
N2 Ir1 N4 87.27(12) . . ?
N4 Ir1 N3 76.66(12) . . ?
C11 Ir1 N1 80.42(14) . . ?
C11 Ir1 N2 96.78(14) . . ?
C11 Ir1 N3 97.96(14) . . ?
C11 Ir1 N4 173.61(13) . . ?
C11 Ir1 C22 90.05(15) . . ?
C22 Ir1 N1 93.69(14) . . ?
C22 Ir1 N2 80.59(14) . . ?
C22 Ir1 N3 171.47(13) . . ?
C22 Ir1 N4 95.50(13) . . ?
C33 Fe1 C35 69.08(16) . . ?
C33 Fe1 C36 68.86(16) . . ?
C33 Fe1 C37 41.08(16) . . ?
C33 Fe1 C38 119.18(19) . . ?
C33 Fe1 C39 151.86(18) . . ?
C33 Fe1 C40 166.34(18) . . ?
C33 Fe1 C41 129.34(18) . . ?
C33 Fe1 C42 109.57(19) . . ?
C34 Fe1 C33 41.39(16) . . ?
C34 Fe1 C35 41.09(16) . . ?
C34 Fe1 C36 68.95(16) . . ?
C34 Fe1 C37 69.26(17) . . ?
C34 Fe1 C38 152.9(2) . . ?
C34 Fe1 C39 165.13(19) . . ?
C34 Fe1 C40 126.96(18) . . ?
C34 Fe1 C41 107.78(18) . . ?
C34 Fe1 C42 118.86(19) . . ?
C35 Fe1 C36 40.55(17) . . ?
C35 Fe1 C37 68.56(17) . . ?
C35 Fe1 C40 106.47(19) . . ?
C35 Fe1 C41 117.3(2) . . ?
C35 Fe1 C42 151.8(2) . . ?
C36 Fe1 C37 40.64(17) . . ?
C38 Fe1 C35 165.2(2) . . ?
C38 Fe1 C36 128.17(19) . . ?
C38 Fe1 C37 108.82(19) . . ?
C38 Fe1 C39 40.5(2) . . ?
C38 Fe1 C40 68.3(2) . . ?
C38 Fe1 C41 68.3(2) . . ?
C38 Fe1 C42 40.6(2) . . ?
C39 Fe1 C35 126.66(19) . . ?
C39 Fe1 C36 106.82(19) . . ?
C39 Fe1 C37 117.45(18) . . ?
C39 Fe1 C40 41.02(18) . . ?
C39 Fe1 C41 68.36(19) . . ?
C39 Fe1 C42 68.2(2) . . ?
C40 Fe1 C36 116.74(19) . . ?
C40 Fe1 C37 150.72(18) . . ?
C40 Fe1 C42 67.9(2) . . ?
C41 Fe1 C36 150.2(2) . . ?
C41 Fe1 C37 168.2(2) . . ?
C41 Fe1 C40 40.1(2) . . ?
C41 Fe1 C42 40.5(2) . . ?
C42 Fe1 C36 167.2(2) . . ?
C42 Fe1 C37 130.0(2) . . ?
C1 N1 Ir1 124.6(3) . . ?
C1 N1 C5 119.0(3) . . ?
C5 N1 Ir1 116.3(2) . . ?
C12 N2 Ir1 125.4(3) . . ?
C12 N2 C16 119.0(3) . . ?
C16 N2 Ir1 115.5(3) . . ?
C23 N3 Ir1 125.5(3) . . ?
C23 N3 C27 118.6(3) . . ?
C27 N3 Ir1 115.9(2) . . ?
C28 N4 Ir1 116.6(3) . . ?
C32 N4 Ir1 124.3(2) . . ?
C32 N4 C28 119.0(3) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(4) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.9(4) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.7(4) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 120.4(3) . . ?
N1 C5 C6 114.1(3) . . ?
C4 C5 C6 125.6(4) . . ?
C7 C6 C5 123.3(4) . . ?
C7 C6 C11 122.5(4) . . ?
C11 C6 C5 114.2(4) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.6(4) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.7(4) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(4) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 119.0 . . ?
C9 C10 C11 121.9(4) . . ?
C11 C10 H10 119.0 . . ?
C6 C11 Ir1 114.9(3) . . ?
C10 C11 Ir1 129.5(3) . . ?
C10 C11 C6 115.6(4) . . ?
N2 C12 H12 118.6 . . ?
N2 C12 C13 122.9(4) . . ?
C13 C12 H12 118.6 . . ?
C12 C13 H13 121.0 . . ?
C12 C13 C14 118.0(4) . . ?
C14 C13 H13 121.0 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.5(4) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.3(4) . . ?
C16 C15 H15 119.8 . . ?
N2 C16 C15 120.3(4) . . ?
N2 C16 C17 114.0(3) . . ?
C15 C16 C17 125.7(4) . . ?
C18 C17 C16 123.2(3) . . ?
C18 C17 C22 121.7(4) . . ?
C22 C17 C16 115.1(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(4) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.2(4) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.5(4) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.8(4) . . ?
C22 C21 H21 119.6 . . ?
C17 C22 Ir1 114.4(3) . . ?
C21 C22 Ir1 128.6(3) . . ?
C21 C22 C17 116.8(3) . . ?
N3 C23 H23 118.3 . . ?
N3 C23 C24 123.4(4) . . ?
C24 C23 H23 118.3 . . ?
C23 C24 H24 120.8 . . ?
C23 C24 C25 118.4(4) . . ?
C25 C24 H24 120.8 . . ?
C24 C25 H25 120.5 . . ?
C26 C25 C24 119.0(4) . . ?
C26 C25 H25 120.5 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.8(4) . . ?
C27 C26 H26 120.1 . . ?
N3 C27 C26 120.8(3) . . ?
N3 C27 C28 115.6(3) . . ?
C26 C27 C28 123.6(3) . . ?
N4 C28 C27 115.1(3) . . ?
N4 C28 C29 120.5(4) . . ?
C29 C28 C27 124.3(4) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0(4) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.4(4) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C33 124.0(4) . . ?
C32 C31 C30 116.2(4) . . ?
C32 C31 C33 119.7(3) . . ?
N4 C32 C31 123.9(3) . . ?
N4 C32 H32 118.1 . . ?
C31 C32 H32 118.1 . . ?
C31 C33 Fe1 122.7(3) . . ?
C34 C33 Fe1 69.0(2) . . ?
C34 C33 C31 126.8(4) . . ?
C37 C33 Fe1 70.2(2) . . ?
C37 C33 C31 125.2(4) . . ?
C37 C33 C34 107.8(4) . . ?
Fe1 C34 H34 125.9 . . ?
C33 C34 Fe1 69.6(2) . . ?
C33 C34 H34 126.2 . . ?
C35 C34 Fe1 69.8(2) . . ?
C35 C34 C33 107.5(4) . . ?
C35 C34 H34 126.2 . . ?
Fe1 C35 H35 126.5 . . ?
C34 C35 Fe1 69.1(2) . . ?
C34 C35 H35 125.7 . . ?
C36 C35 Fe1 70.3(2) . . ?
C36 C35 C34 108.6(4) . . ?
C36 C35 H35 125.7 . . ?
Fe1 C36 H36 126.8 . . ?
C35 C36 Fe1 69.1(2) . . ?
C35 C36 H36 125.8 . . ?
C35 C36 C37 108.3(4) . . ?
C37 C36 Fe1 69.8(2) . . ?
C37 C36 H36 125.8 . . ?
Fe1 C37 H37 127.1 . . ?
C33 C37 Fe1 68.7(2) . . ?
C33 C37 H37 126.1 . . ?
C36 C37 Fe1 69.6(2) . . ?
C36 C37 C33 107.7(4) . . ?
C36 C37 H37 126.1 . . ?
Fe1 C38 H38 125.7 . . ?
C39 C38 Fe1 69.8(3) . . ?
C39 C38 H38 125.8 . . ?
C39 C38 C42 108.3(5) . . ?
C42 C38 Fe1 70.2(3) . . ?
C42 C38 H38 125.8 . . ?
Fe1 C39 H39 125.7 . . ?
C38 C39 Fe1 69.7(3) . . ?
C38 C39 H39 126.2 . . ?
C38 C39 C40 107.6(4) . . ?
C40 C39 Fe1 69.9(2) . . ?
C40 C39 H39 126.2 . . ?
Fe1 C40 H40 126.6 . . ?
C39 C40 Fe1 69.1(2) . . ?
C39 C40 H40 126.0 . . ?
C41 C40 Fe1 69.9(3) . . ?
C41 C40 C39 108.0(5) . . ?
C41 C40 H40 126.0 . . ?
Fe1 C41 H41 125.9 . . ?
C40 C41 Fe1 70.0(3) . . ?
C40 C41 H41 125.9 . . ?
C40 C41 C42 108.3(4) . . ?
C42 C41 Fe1 69.9(3) . . ?
C42 C41 H41 125.9 . . ?
Fe1 C42 H42 126.7 . . ?
C38 C42 Fe1 69.2(3) . . ?
C38 C42 C41 107.8(5) . . ?
C38 C42 H42 126.1 . . ?
C41 C42 Fe1 69.6(3) . . ?
C41 C42 H42 126.1 . . ?
F1 P1 F2 178.3(2) . . ?
F1 P1 F3 89.5(2) . . ?
F1 P1 F4 89.25(17) . . ?
F1 P1 F6 90.58(16) . . ?
F2 P1 F3 88.79(16) . . ?
F2 P1 F6 89.42(14) . . ?
F3 P1 F6 88.56(16) . . ?
F4 P1 F2 90.72(15) . . ?
F4 P1 F3 90.62(16) . . ?
F4 P1 F6 179.16(17) . . ?
F5 P1 F1 91.6(2) . . ?
F5 P1 F2 90.05(15) . . ?
F5 P1 F3 177.67(16) . . ?
F5 P1 F4 91.42(15) . . ?
F5 P1 F6 89.40(15) . . ?

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
Ir1 N1 C1 C2 176.3(3) . . . . ?
Ir1 N1 C5 C4 -176.8(3) . . . . ?
Ir1 N1 C5 C6 2.3(4) . . . . ?
Ir1 N2 C12 C13 -175.5(3) . . . . ?
Ir1 N2 C16 C15 175.8(3) . . . . ?
Ir1 N2 C16 C17 -4.2(4) . . . . ?
Ir1 N3 C23 C24 179.7(3) . . . . ?
Ir1 N3 C27 C26 -179.7(3) . . . . ?
Ir1 N3 C27 C28 1.1(4) . . . . ?
Ir1 N4 C28 C27 -3.0(4) . . . . ?
Ir1 N4 C28 C29 177.6(3) . . . . ?
Ir1 N4 C32 C31 -177.0(3) . . . . ?
Fe1 C33 C34 C35 -59.8(3) . . . . ?
Fe1 C33 C37 C36 58.8(3) . . . . ?
Fe1 C34 C35 C36 -59.4(3) . . . . ?
Fe1 C35 C36 C37 -59.0(3) . . . . ?
Fe1 C36 C37 C33 -58.3(3) . . . . ?
Fe1 C38 C39 C40 -59.9(3) . . . . ?
Fe1 C38 C42 C41 59.1(3) . . . . ?
Fe1 C39 C40 C41 -59.3(3) . . . . ?
Fe1 C40 C41 C42 -59.6(3) . . . . ?
Fe1 C41 C42 C38 -58.8(3) . . . . ?
N1 C1 C2 C3 -0.2(7) . . . . ?
N1 C5 C6 C7 176.9(4) . . . . ?
N1 C5 C6 C11 -1.6(5) . . . . ?
N2 C12 C13 C14 0.5(6) . . . . ?
N2 C16 C17 C18 178.1(3) . . . . ?
N2 C16 C17 C22 -0.8(5) . . . . ?
N3 C23 C24 C25 -1.2(6) . . . . ?
N3 C27 C28 N4 1.2(5) . . . . ?
N3 C27 C28 C29 -179.4(4) . . . . ?
N4 C28 C29 C30 -0.1(6) . . . . ?
C1 N1 C5 C4 0.0(6) . . . . ?
C1 N1 C5 C6 179.2(3) . . . . ?
C1 C2 C3 C4 0.9(7) . . . . ?
C2 C3 C4 C5 -1.1(7) . . . . ?
C3 C4 C5 N1 0.7(6) . . . . ?
C3 C4 C5 C6 -178.4(4) . . . . ?
C4 C5 C6 C7 -4.0(6) . . . . ?
C4 C5 C6 C11 177.5(4) . . . . ?
C5 N1 C1 C2 -0.3(6) . . . . ?
C5 C6 C7 C8 -178.5(4) . . . . ?
C5 C6 C11 Ir1 0.1(4) . . . . ?
C5 C6 C11 C10 178.4(3) . . . . ?
C6 C7 C8 C9 0.1(6) . . . . ?
C7 C6 C11 Ir1 -178.4(3) . . . . ?
C7 C6 C11 C10 -0.1(6) . . . . ?
C7 C8 C9 C10 0.1(6) . . . . ?
C8 C9 C10 C11 -0.3(6) . . . . ?
C9 C10 C11 Ir1 178.3(3) . . . . ?
C9 C10 C11 C6 0.3(6) . . . . ?
C11 C6 C7 C8 -0.1(6) . . . . ?
C12 N2 C16 C15 -0.1(6) . . . . ?
C12 N2 C16 C17 179.8(3) . . . . ?
C12 C13 C14 C15 -0.8(7) . . . . ?
C13 C14 C15 C16 0.6(7) . . . . ?
C14 C15 C16 N2 -0.2(6) . . . . ?
C14 C15 C16 C17 179.9(4) . . . . ?
C15 C16 C17 C18 -1.9(6) . . . . ?
C15 C16 C17 C22 179.2(4) . . . . ?
C16 N2 C12 C13 0.0(6) . . . . ?
C16 C17 C18 C19 -179.1(4) . . . . ?
C16 C17 C22 Ir1 5.5(4) . . . . ?
C16 C17 C22 C21 -179.9(3) . . . . ?
C17 C18 C19 C20 -0.7(6) . . . . ?
C18 C17 C22 Ir1 -173.5(3) . . . . ?
C18 C17 C22 C21 1.2(5) . . . . ?
C18 C19 C20 C21 0.6(6) . . . . ?
C19 C20 C21 C22 0.4(6) . . . . ?
C20 C21 C22 Ir1 172.5(3) . . . . ?
C20 C21 C22 C17 -1.2(5) . . . . ?
C22 C17 C18 C19 -0.3(6) . . . . ?
C23 N3 C27 C26 -0.2(5) . . . . ?
C23 N3 C27 C28 -179.4(3) . . . . ?
C23 C24 C25 C26 2.0(6) . . . . ?
C24 C25 C26 C27 -2.0(6) . . . . ?
C25 C26 C27 N3 1.1(5) . . . . ?
C25 C26 C27 C28 -179.8(3) . . . . ?
C26 C27 C28 N4 -178.0(3) . . . . ?
C26 C27 C28 C29 1.4(6) . . . . ?
C27 N3 C23 C24 0.3(6) . . . . ?
C27 C28 C29 C30 -179.4(4) . . . . ?
C28 N4 C32 C31 0.5(5) . . . . ?
C28 C29 C30 C31 -0.2(6) . . . . ?
C29 C30 C31 C32 0.6(6) . . . . ?
C29 C30 C31 C33 -179.4(4) . . . . ?
C30 C31 C32 N4 -0.7(5) . . . . ?
C30 C31 C33 Fe1 107.7(4) . . . . ?
C30 C31 C33 C34 -165.3(4) . . . . ?
C30 C31 C33 C37 19.9(6) . . . . ?
C31 C33 C34 Fe1 -115.9(4) . . . . ?
C31 C33 C34 C35 -175.6(4) . . . . ?
C31 C33 C37 Fe1 116.7(4) . . . . ?
C31 C33 C37 C36 175.5(3) . . . . ?
C32 N4 C28 C27 179.3(3) . . . . ?
C32 N4 C28 C29 -0.1(5) . . . . ?
C32 C31 C33 Fe1 -72.3(4) . . . . ?
C32 C31 C33 C34 14.7(6) . . . . ?
C32 C31 C33 C37 -160.1(4) . . . . ?
C33 C31 C32 N4 179.3(3) . . . . ?
C33 C34 C35 Fe1 59.6(3) . . . . ?
C33 C34 C35 C36 0.2(4) . . . . ?
C34 C33 C37 Fe1 -58.9(3) . . . . ?
C34 C33 C37 C36 -0.1(4) . . . . ?
C34 C35 C36 Fe1 58.7(3) . . . . ?
C34 C35 C36 C37 -0.3(5) . . . . ?
C35 C36 C37 Fe1 58.6(3) . . . . ?
C35 C36 C37 C33 0.3(4) . . . . ?
C37 C33 C34 Fe1 59.7(3) . . . . ?
C37 C33 C34 C35 -0.1(4) . . . . ?
C38 C39 C40 Fe1 59.8(3) . . . . ?
C38 C39 C40 C41 0.5(5) . . . . ?
C39 C38 C42 Fe1 -59.6(3) . . . . ?
C39 C38 C42 C41 -0.5(5) . . . . ?
C39 C40 C41 Fe1 58.7(3) . . . . ?
C39 C40 C41 C42 -0.8(5) . . . . ?
C40 C41 C42 Fe1 59.7(3) . . . . ?
C40 C41 C42 C38 0.8(5) . . . . ?
C42 C38 C39 Fe1 59.9(3) . . . . ?
C42 C38 C39 C40 0.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
