# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_190123-Oussama
_database_code_depnum_ccdc_archive 'CCDC 2443033'
loop_
_audit_author_name
_audit_author_address
'Carine Duhayon'
;LCC CNRS
France
;
_audit_update_record             
;
2025-04-11 deposited with the CCDC.	2025-05-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT021_190123-Oussama      
;
PROBLEM: Ratio Unique / Expected Reflections too High ...      1.028
RESPONSE: The fcf file contains all the merged data (   8276)  but only   7930 of them are marked as "incl".      319 are flagged "h" i.e. rejected high angle reflections also marked "excl". This information is embedded as a #comment  at the end of the fcf file.   Checkcif/PLATON do not yet make use of the "incl" flag  See _refine_special_details for the filters used
;
_vrf_PLAT601_190123-Oussama      
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS   <=         62 Ang**3
RESPONSE: No more solvent molecules could be located
;
# Added during the CSD deposition process: Friday 11 April 2025 09:15 AM
# end Validation Reply Form


_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;


#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   10.7418(2)
_cell_length_b                   13.3809(2)
_cell_length_c                   15.7147(2)
_cell_angle_alpha                103.6030(10)
_cell_angle_beta                 109.915(2)
_cell_angle_gamma                91.657(2)
_cell_volume                     2049.36(6)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1 '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ir -4.7710 6.5667 27.3049 1.5928 16.7296 8.8655 15.6115 0.4179 5.8338 45.0011
11.4722 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

_chemical_formula_sum            'C44 H42 F6 Ir N3 O P2'
_chemical_formula_moiety         'C40 H32 Ir N3 P, F6 P, C4 H10 O '
_chemical_compound_source        .
_chemical_formula_weight         996.99


_cell_measurement_reflns_used    43233
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      76.61
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_max          0.140

_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             992
_exptl_absorpt_coefficient_mu    7.608

# Sheldrick geometric approximatio 0.40 0.47 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.24
_exptl_absorpt_correction_T_max  0.47
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_device       Area
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       
; 
 'XtaLAB Synergy, Dualflex,HyPix, (Rigaku, 2021) 
;
_computing_cell_refinement       
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2021) 
;
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2021) 
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      100
_diffrn_reflns_number            54876
_diffrn_reflns_av_unetI/netI     2.055
_reflns_number_total             8276
_diffrn_reflns_av_R_equivalents  0.045
# Number of reflections without Friedels Law is 13328 
# Number of reflections with Friedels Law is 8276 
# Theoretical number of reflections is about 8742 


_diffrn_reflns_theta_min         3.098
# The actual theta max before filtering is 77.742 
_diffrn_reflns_theta_max         71.889
_diffrn_measured_fraction_theta_max 0.948

_diffrn_reflns_theta_full        68.413
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       19
_reflns_limit_h_min              -13
_reflns_limit_h_max              12
_reflns_limit_k_min              -16
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              19


_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.66
_refine_diff_density_max         1.57


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 

# Explicitly named reflections are ALWAYS excluded from R&wR 

# The values actually used during refinement 
# These are labelled "all" for compatibility with PLATON 
_oxford_refine_reflns_threshold_expression I>-10.0\s(I)
_refine_ls_number_restraints     0
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7930
_refine_ls_R_factor_ref          0.0333
_refine_ls_wR_factor_ref         0.0853
_refine_ls_goodness_of_fit_ref   1.0104
_refine_ls_shift/su_max          0.0026300
_refine_ls_shift/su_mean         0.0000433


# Computed with I/sigma = -10 
_reflns_number_all               7930
_refine_ls_R_factor_all          0.0333
_refine_ls_wR_factor_all         0.0853

# Computed with I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7706
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_gt          0.0837


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.03P)² +14.87P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.2357(4) 0.4544(3) 0.6227(3) 0.0172 1.0000 Uani . . . . . .
C2 C 0.1749(4) 0.3422(3) 0.7409(3) 0.0164 1.0000 Uani . . . . . .
C3 C 0.0980(5) 0.2735(4) 0.7620(3) 0.0226 1.0000 Uani . . . . . .
C4 C 0.1599(5) 0.2266(4) 0.8338(3) 0.0259 1.0000 Uani . . . . . .
C5 C 0.2953(5) 0.2492(4) 0.8804(3) 0.0240 1.0000 Uani . . . . . .
C6 C 0.3672(4) 0.3156(4) 0.8534(3) 0.0211 1.0000 Uani . . . . . .
C7 C 0.6058(4) 0.4490(3) 0.8358(3) 0.0169 1.0000 Uani . . . . . .
C8 C 0.6706(4) 0.5159(3) 0.9251(3) 0.0185 1.0000 Uani . . . . . .
C9 C 0.7935(4) 0.4992(4) 0.9837(3) 0.0222 1.0000 Uani . . . . . .
C10 C 0.8563(4) 0.4151(4) 0.9554(3) 0.0225 1.0000 Uani . . . . . .
C11 C 0.7961(4) 0.3476(3) 0.8671(3) 0.0193 1.0000 Uani . . . . . .
C12 C 0.6723(4) 0.3655(3) 0.8075(3) 0.0173 1.0000 Uani . . . . . .
C13 C 0.6023(4) 0.2965(3) 0.7136(3) 0.0172 1.0000 Uani . . . . . .
C14 C 0.6523(5) 0.2134(4) 0.6715(3) 0.0238 1.0000 Uani . . . . . .
C15 C 0.5758(5) 0.1500(4) 0.5839(3) 0.0268 1.0000 Uani . . . . . .
C16 C 0.4475(5) 0.1729(4) 0.5412(3) 0.0278 1.0000 Uani . . . . . .
C17 C 0.4041(5) 0.2571(3) 0.5844(3) 0.0219 1.0000 Uani . . . . . .
C19 C 0.5220(4) 0.5516(3) 0.6926(3) 0.0145 1.0000 Uani . . . . . .
C20 C 0.5809(4) 0.5246(3) 0.6246(3) 0.0173 1.0000 Uani . . . . . .
C21 C 0.6458(4) 0.6003(4) 0.6013(3) 0.0210 1.0000 Uani . . . . . .
C22 C 0.6564(4) 0.7044(4) 0.6469(3) 0.0222 1.0000 Uani . . . . . .
C23 C 0.5993(4) 0.7338(3) 0.7145(3) 0.0189 1.0000 Uani . . . . . .
C24 C 0.5322(4) 0.6581(3) 0.7362(3) 0.0177 1.0000 Uani . . . . . .
C25 C 0.4668(4) 0.6824(3) 0.8060(3) 0.0168 1.0000 Uani . . . . . .
C26 C 0.4651(4) 0.7800(4) 0.8597(3) 0.0218 1.0000 Uani . . . . . .
C27 C 0.4040(5) 0.7922(4) 0.9258(3) 0.0246 1.0000 Uani . . . . . .
C28 C 0.3453(4) 0.7041(4) 0.9363(3) 0.0233 1.0000 Uani . . . . . .
C29 C 0.3483(4) 0.6093(3) 0.8814(3) 0.0171 1.0000 Uani . . . . . .
C31 C 0.0519(4) 0.5297(3) 0.7184(3) 0.0179 1.0000 Uani . . . . . .
C32 C 0.0781(4) 0.6274(4) 0.7089(3) 0.0237 1.0000 Uani . . . . . .
C33 C 0.0300(5) 0.7123(4) 0.7531(3) 0.0270 1.0000 Uani . . . . . .
C34 C -0.0462(5) 0.6977(4) 0.8065(3) 0.0277 1.0000 Uani . . . . . .
C35 C -0.0753(5) 0.6004(4) 0.8147(3) 0.0247 1.0000 Uani . . . . . .
C36 C -0.0261(4) 0.5160(4) 0.7723(3) 0.0222 1.0000 Uani . . . . . .
C37 C -0.0393(4) 0.3402(3) 0.5677(3) 0.0186 1.0000 Uani . . . . . .
C38 C -0.1654(4) 0.3747(4) 0.5478(3) 0.0215 1.0000 Uani . . . . . .
C39 C -0.2741(4) 0.3152(4) 0.4736(3) 0.0238 1.0000 Uani . . . . . .
C40 C -0.2574(5) 0.2224(4) 0.4209(3) 0.0263 1.0000 Uani . . . . . .
C41 C -0.1333(5) 0.1873(4) 0.4398(4) 0.0316 1.0000 Uani . . . . . .
C42 C -0.0242(5) 0.2457(4) 0.5133(3) 0.0286 1.0000 Uani . . . . . .
C43 C 0.5947(6) 1.0801(4) 0.8334(4) 0.0338 1.0000 Uani . . . . . .
C44 C 0.7713(5) 1.0310(4) 0.9489(4) 0.0348 1.0000 Uani . . . . . .
C45 C 0.8017(7) 0.9570(6) 1.0103(5) 0.0530 1.0000 Uani . . . . . .
C46 C 0.4561(7) 1.0439(5) 0.7661(5) 0.0598 1.0000 Uani . . . . . .
N1 N 0.3099(4) 0.3620(3) 0.7850(2) 0.0173 1.0000 Uani . . . . . .
N2 N 0.4783(3) 0.3211(3) 0.6682(2) 0.0178 1.0000 Uani . . . . . .
N3 N 0.4062(3) 0.5970(3) 0.8161(2) 0.0181 1.0000 Uani . . . . . .
Ir1 Ir 0.425617(16) 0.456662(13) 0.737533(11) 0.0137 1.0000 Uani . . . . . .
P1 P 0.10622(10) 0.41870(8) 0.65759(7) 0.0155 1.0000 Uani . . . . . .
P2 P -0.11329(11) 0.98539(9) 0.69756(8) 0.0231 1.0000 Uani . . . . . .
O1 O 0.6324(4) 1.0133(3) 0.8947(3) 0.0324 1.0000 Uani . . . . . .
F1 F -0.1010(3) 1.0896(2) 0.7786(2) 0.0298 1.0000 Uani . . . . . .
F2 F 0.0447(3) 0.9971(3) 0.7255(3) 0.0465 1.0000 Uani . . . . . .
F3 F -0.1013(3) 0.9186(2) 0.7714(2) 0.0386 1.0000 Uani . . . . . .
F4 F -0.1268(3) 0.8818(2) 0.6175(2) 0.0306 1.0000 Uani . . . . . .
F5 F -0.2720(3) 0.9740(2) 0.6708(2) 0.0303 1.0000 Uani . . . . . .
F6 F -0.1272(4) 1.0541(3) 0.6254(2) 0.0436 1.0000 Uani . . . . . .
H11 H 0.2268 0.5232 0.6120 0.0213 1.0000 Uiso R . . . . .
H12 H 0.2304 0.4040 0.5645 0.0213 1.0000 Uiso R . . . . .
H31 H 0.0062 0.2588 0.7284 0.0271 1.0000 Uiso R . . . . .
H41 H 0.1099 0.1813 0.8497 0.0310 1.0000 Uiso R . . . . .
H51 H 0.3385 0.2197 0.9295 0.0290 1.0000 Uiso R . . . . .
H61 H 0.4595 0.3285 0.8836 0.0249 1.0000 Uiso R . . . . .
H81 H 0.6303 0.5735 0.9460 0.0229 1.0000 Uiso R . . . . .
H91 H 0.8342 0.5452 1.0428 0.0270 1.0000 Uiso R . . . . .
H101 H 0.9388 0.4039 0.9953 0.0274 1.0000 Uiso R . . . . .
H111 H 0.8374 0.2905 0.8473 0.0229 1.0000 Uiso R . . . . .
H141 H 0.7392 0.1995 0.7026 0.0290 1.0000 Uiso R . . . . .
H151 H 0.6094 0.0939 0.5541 0.0320 1.0000 Uiso R . . . . .
H161 H 0.3919 0.1306 0.4835 0.0331 1.0000 Uiso R . . . . .
H171 H 0.3179 0.2727 0.5545 0.0267 1.0000 Uiso R . . . . .
H201 H 0.5762 0.4548 0.5943 0.0212 1.0000 Uiso R . . . . .
H211 H 0.6825 0.5800 0.5544 0.0253 1.0000 Uiso R . . . . .
H221 H 0.7022 0.7549 0.6318 0.0270 1.0000 Uiso R . . . . .
H231 H 0.6053 0.8034 0.7448 0.0228 1.0000 Uiso R . . . . .
H261 H 0.5049 0.8381 0.8514 0.0259 1.0000 Uiso R . . . . .
H271 H 0.4029 0.8583 0.9628 0.0301 1.0000 Uiso R . . . . .
H281 H 0.3040 0.7098 0.9806 0.0282 1.0000 Uiso R . . . . .
H291 H 0.3089 0.5501 0.8890 0.0210 1.0000 Uiso R . . . . .
H321 H 0.1282 0.6370 0.6726 0.0283 1.0000 Uiso R . . . . .
H331 H 0.0491 0.7783 0.7462 0.0319 1.0000 Uiso R . . . . .
H341 H -0.0775 0.7546 0.8369 0.0340 1.0000 Uiso R . . . . .
H351 H -0.1292 0.5918 0.8492 0.0288 1.0000 Uiso R . . . . .
H361 H -0.0444 0.4495 0.7789 0.0271 1.0000 Uiso R . . . . .
H381 H -0.1760 0.4380 0.5839 0.0264 1.0000 Uiso R . . . . .
H391 H -0.3585 0.3387 0.4604 0.0280 1.0000 Uiso R . . . . .
H401 H -0.3307 0.1824 0.3712 0.0311 1.0000 Uiso R . . . . .
H411 H -0.1223 0.1238 0.4031 0.0380 1.0000 Uiso R . . . . .
H421 H 0.0597 0.2220 0.5260 0.0341 1.0000 Uiso R . . . . .
H431 H 0.5985 1.1509 0.8697 0.0402 1.0000 Uiso R . . . . .
H432 H 0.6564 1.0791 0.7996 0.0402 1.0000 Uiso R . . . . .
H441 H 0.7944 1.1026 0.9875 0.0420 1.0000 Uiso R . . . . .
H442 H 0.8224 1.0190 0.9071 0.0419 1.0000 Uiso R . . . . .
H451 H 0.8948 0.9694 1.0488 0.0809 1.0000 Uiso R . . . . .
H452 H 0.7484 0.9673 1.0495 0.0809 1.0000 Uiso R . . . . .
H453 H 0.7815 0.8864 0.9718 0.0810 1.0000 Uiso R . . . . .
H461 H 0.4243 1.0930 0.7297 0.0888 1.0000 Uiso R . . . . .
H462 H 0.3978 1.0358 0.7998 0.0887 1.0000 Uiso R . . . . .
H463 H 0.4548 0.9780 0.7247 0.0891 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.3270(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . Ir1 . 2.209(4) yes
C1 . P1 . 1.751(4) yes
C1 . H11 . 0.976 no
C1 . H12 . 0.983 no
C2 . C3 . 1.387(6) yes
C2 . N1 . 1.365(5) yes
C2 . P1 . 1.823(4) yes
C3 . C4 . 1.397(6) yes
C3 . H31 . 0.936 no
C4 . C5 . 1.373(7) yes
C4 . H41 . 0.929 no
C5 . C6 . 1.389(6) yes
C5 . H51 . 0.936 no
C6 . N1 . 1.343(6) yes
C6 . H61 . 0.932 no
C7 . C8 . 1.401(6) yes
C7 . C12 . 1.408(6) yes
C7 . Ir1 . 2.047(4) yes
C8 . C9 . 1.388(6) yes
C8 . H81 . 0.941 no
C9 . C10 . 1.391(7) yes
C9 . H91 . 0.934 no
C10 . C11 . 1.387(6) yes
C10 . H101 . 0.935 no
C11 . C12 . 1.406(6) yes
C11 . H111 . 0.939 no
C12 . C13 . 1.470(6) yes
C13 . C14 . 1.376(6) yes
C13 . N2 . 1.371(5) yes
C14 . C15 . 1.390(7) yes
C14 . H141 . 0.942 no
C15 . C16 . 1.391(7) yes
C15 . H151 . 0.938 no
C16 . C17 . 1.353(7) yes
C16 . H161 . 0.933 no
C17 . N2 . 1.349(5) yes
C17 . H171 . 0.939 no
C19 . C20 . 1.403(6) yes
C19 . C24 . 1.411(6) yes
C19 . Ir1 . 2.007(4) yes
C20 . C21 . 1.397(6) yes
C20 . H201 . 0.934 no
C21 . C22 . 1.390(7) yes
C21 . H211 . 0.939 no
C22 . C23 . 1.386(6) yes
C22 . H221 . 0.943 no
C23 . C24 . 1.396(6) yes
C23 . H231 . 0.931 no
C24 . C25 . 1.474(6) yes
C25 . C26 . 1.383(6) yes
C25 . N3 . 1.367(5) yes
C26 . C27 . 1.388(7) yes
C26 . H261 . 0.933 no
C27 . C28 . 1.391(7) yes
C27 . H271 . 0.941 no
C28 . C29 . 1.363(6) yes
C28 . H281 . 0.934 no
C29 . N3 . 1.351(5) yes
C29 . H291 . 0.939 no
C31 . C32 . 1.382(6) yes
C31 . C36 . 1.414(6) yes
C31 . P1 . 1.796(4) yes
C32 . C33 . 1.396(7) yes
C32 . H321 . 0.933 no
C33 . C34 . 1.394(7) yes
C33 . H331 . 0.941 no
C34 . C35 . 1.376(7) yes
C34 . H341 . 0.934 no
C35 . C36 . 1.386(6) yes
C35 . H351 . 0.939 no
C36 . H361 . 0.943 no
C37 . C38 . 1.401(6) yes
C37 . C42 . 1.397(6) yes
C37 . P1 . 1.802(4) yes
C38 . C39 . 1.393(6) yes
C38 . H381 . 0.936 no
C39 . C40 . 1.375(7) yes
C39 . H391 . 0.939 no
C40 . C41 . 1.385(7) yes
C40 . H401 . 0.936 no
C41 . C42 . 1.385(7) yes
C41 . H411 . 0.943 no
C42 . H421 . 0.936 no
C43 . C46 . 1.488(9) yes
C43 . O1 . 1.432(6) yes
C43 . H431 . 0.976 no
C43 . H432 . 0.980 no
C44 . C45 . 1.508(8) yes
C44 . O1 . 1.423(6) yes
C44 . H441 . 0.979 no
C44 . H442 . 0.979 no
C45 . H451 . 0.961 no
C45 . H452 . 0.964 no
C45 . H453 . 0.967 no
C46 . H461 . 0.965 no
C46 . H462 . 0.966 no
C46 . H463 . 0.961 no
N1 . Ir1 . 2.166(3) yes
N2 . Ir1 . 2.085(4) yes
N3 . Ir1 . 2.050(4) yes
P2 . F1 . 1.620(3) yes
P2 . F2 . 1.594(3) yes
P2 . F3 . 1.599(3) yes
P2 . F4 . 1.603(3) yes
P2 . F5 . 1.605(3) yes
P2 . F6 . 1.593(3) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Ir1 . C1 . P1 . 107.5(2) yes
Ir1 . C1 . H11 . 110.0 no
P1 . C1 . H11 . 109.2 no
Ir1 . C1 . H12 . 111.2 no
P1 . C1 . H12 . 109.2 no
H11 . C1 . H12 . 109.7 no
C3 . C2 . N1 . 122.1(4) yes
C3 . C2 . P1 . 123.9(3) yes
N1 . C2 . P1 . 113.9(3) yes
C2 . C3 . C4 . 119.0(4) yes
C2 . C3 . H31 . 120.2 no
C4 . C3 . H31 . 120.8 no
C3 . C4 . C5 . 118.9(4) yes
C3 . C4 . H41 . 120.3 no
C5 . C4 . H41 . 120.8 no
C4 . C5 . C6 . 119.2(4) yes
C4 . C5 . H51 . 120.3 no
C6 . C5 . H51 . 120.5 no
C5 . C6 . N1 . 123.0(4) yes
C5 . C6 . H61 . 118.9 no
N1 . C6 . H61 . 118.2 no
C8 . C7 . C12 . 117.0(4) yes
C8 . C7 . Ir1 . 128.6(3) yes
C12 . C7 . Ir1 . 114.3(3) yes
C7 . C8 . C9 . 121.3(4) yes
C7 . C8 . H81 . 119.6 no
C9 . C8 . H81 . 119.1 no
C8 . C9 . C10 . 120.8(4) yes
C8 . C9 . H91 . 119.3 no
C10 . C9 . H91 . 119.8 no
C9 . C10 . C11 . 119.6(4) yes
C9 . C10 . H101 . 120.5 no
C11 . C10 . H101 . 119.9 no
C10 . C11 . C12 . 119.4(4) yes
C10 . C11 . H111 . 120.3 no
C12 . C11 . H111 . 120.3 no
C7 . C12 . C11 . 121.8(4) yes
C7 . C12 . C13 . 116.0(4) yes
C11 . C12 . C13 . 122.2(4) yes
C12 . C13 . C14 . 125.0(4) yes
C12 . C13 . N2 . 114.3(4) yes
C14 . C13 . N2 . 120.7(4) yes
C13 . C14 . C15 . 120.6(4) yes
C13 . C14 . H141 . 119.5 no
C15 . C14 . H141 . 119.9 no
C14 . C15 . C16 . 117.8(4) yes
C14 . C15 . H151 . 121.4 no
C16 . C15 . H151 . 120.9 no
C15 . C16 . C17 . 119.3(4) yes
C15 . C16 . H161 . 120.3 no
C17 . C16 . H161 . 120.4 no
C16 . C17 . N2 . 123.7(4) yes
C16 . C17 . H171 . 118.8 no
N2 . C17 . H171 . 117.5 no
C20 . C19 . C24 . 116.9(4) yes
C20 . C19 . Ir1 . 127.8(3) yes
C24 . C19 . Ir1 . 115.3(3) yes
C19 . C20 . C21 . 121.0(4) yes
C19 . C20 . H201 . 119.2 no
C21 . C20 . H201 . 119.8 no
C20 . C21 . C22 . 120.7(4) yes
C20 . C21 . H211 . 119.1 no
C22 . C21 . H211 . 120.2 no
C21 . C22 . C23 . 119.7(4) yes
C21 . C22 . H221 . 120.1 no
C23 . C22 . H221 . 120.2 no
C22 . C23 . C24 . 119.4(4) yes
C22 . C23 . H231 . 120.1 no
C24 . C23 . H231 . 120.5 no
C19 . C24 . C23 . 122.3(4) yes
C19 . C24 . C25 . 114.7(4) yes
C23 . C24 . C25 . 123.1(4) yes
C24 . C25 . C26 . 126.0(4) yes
C24 . C25 . N3 . 113.6(4) yes
C26 . C25 . N3 . 120.4(4) yes
C25 . C26 . C27 . 120.3(4) yes
C25 . C26 . H261 . 120.0 no
C27 . C26 . H261 . 119.7 no
C26 . C27 . C28 . 118.3(4) yes
C26 . C27 . H271 . 120.8 no
C28 . C27 . H271 . 120.9 no
C27 . C28 . C29 . 119.4(4) yes
C27 . C28 . H281 . 120.3 no
C29 . C28 . H281 . 120.3 no
C28 . C29 . N3 . 122.6(4) yes
C28 . C29 . H291 . 119.1 no
N3 . C29 . H291 . 118.3 no
C32 . C31 . C36 . 119.5(4) yes
C32 . C31 . P1 . 121.1(3) yes
C36 . C31 . P1 . 119.3(3) yes
C31 . C32 . C33 . 120.4(4) yes
C31 . C32 . H321 . 120.0 no
C33 . C32 . H321 . 119.6 no
C32 . C33 . C34 . 119.6(5) yes
C32 . C33 . H331 . 119.4 no
C34 . C33 . H331 . 121.1 no
C33 . C34 . C35 . 120.5(4) yes
C33 . C34 . H341 . 119.7 no
C35 . C34 . H341 . 119.8 no
C34 . C35 . C36 . 120.4(4) yes
C34 . C35 . H351 . 119.2 no
C36 . C35 . H351 . 120.4 no
C31 . C36 . C35 . 119.7(4) yes
C31 . C36 . H361 . 119.8 no
C35 . C36 . H361 . 120.5 no
C38 . C37 . C42 . 119.6(4) yes
C38 . C37 . P1 . 121.3(3) yes
C42 . C37 . P1 . 119.0(3) yes
C37 . C38 . C39 . 119.7(4) yes
C37 . C38 . H381 . 119.9 no
C39 . C38 . H381 . 120.4 no
C38 . C39 . C40 . 119.9(4) yes
C38 . C39 . H391 . 119.5 no
C40 . C39 . H391 . 120.6 no
C39 . C40 . C41 . 121.0(4) yes
C39 . C40 . H401 . 119.6 no
C41 . C40 . H401 . 119.4 no
C40 . C41 . C42 . 119.8(5) yes
C40 . C41 . H411 . 120.6 no
C42 . C41 . H411 . 119.6 no
C37 . C42 . C41 . 120.0(4) yes
C37 . C42 . H421 . 120.2 no
C41 . C42 . H421 . 119.8 no
C46 . C43 . O1 . 109.2(5) yes
C46 . C43 . H431 . 109.2 no
O1 . C43 . H431 . 110.0 no
C46 . C43 . H432 . 110.3 no
O1 . C43 . H432 . 109.5 no
H431 . C43 . H432 . 108.8 no
C45 . C44 . O1 . 108.3(5) yes
C45 . C44 . H441 . 110.1 no
O1 . C44 . H441 . 109.5 no
C45 . C44 . H442 . 109.9 no
O1 . C44 . H442 . 109.7 no
H441 . C44 . H442 . 109.3 no
C44 . C45 . H451 . 109.3 no
C44 . C45 . H452 . 109.4 no
H451 . C45 . H452 . 109.8 no
C44 . C45 . H453 . 109.8 no
H451 . C45 . H453 . 109.0 no
H452 . C45 . H453 . 109.5 no
C43 . C46 . H461 . 110.6 no
C43 . C46 . H462 . 109.9 no
H461 . C46 . H462 . 109.2 no
C43 . C46 . H463 . 109.2 no
H461 . C46 . H463 . 109.3 no
H462 . C46 . H463 . 108.7 no
C2 . N1 . C6 . 117.7(4) yes
C2 . N1 . Ir1 . 119.9(3) yes
C6 . N1 . Ir1 . 122.2(3) yes
C13 . N2 . C17 . 117.7(4) yes
C13 . N2 . Ir1 . 115.4(3) yes
C17 . N2 . Ir1 . 126.9(3) yes
C25 . N3 . C29 . 118.9(4) yes
C25 . N3 . Ir1 . 116.2(3) yes
C29 . N3 . Ir1 . 124.7(3) yes
N1 . Ir1 . C1 . 85.51(14) yes
N1 . Ir1 . N2 . 88.38(13) yes
C1 . Ir1 . N2 . 95.31(15) yes
N1 . Ir1 . N3 . 96.75(14) yes
C1 . Ir1 . N3 . 92.71(15) yes
N2 . Ir1 . N3 . 170.79(13) yes
N1 . Ir1 . C7 . 95.38(15) yes
C1 . Ir1 . C7 . 174.99(16) yes
N2 . Ir1 . C7 . 79.80(15) yes
N3 . Ir1 . C7 . 92.07(15) yes
N1 . Ir1 . C19 . 175.64(14) yes
C1 . Ir1 . C19 . 91.57(15) yes
N2 . Ir1 . C19 . 95.12(15) yes
N3 . Ir1 . C19 . 80.13(15) yes
C7 . Ir1 . C19 . 87.80(16) yes
C2 . P1 . C37 . 106.2(2) yes
C2 . P1 . C31 . 106.99(19) yes
C37 . P1 . C31 . 107.9(2) yes
C2 . P1 . C1 . 106.58(19) yes
C37 . P1 . C1 . 117.1(2) yes
C31 . P1 . C1 . 111.6(2) yes
F1 . P2 . F2 . 90.32(16) yes
F1 . P2 . F3 . 89.40(16) yes
F2 . P2 . F3 . 90.2(2) yes
F1 . P2 . F4 . 179.39(17) yes
F2 . P2 . F4 . 90.20(16) yes
F3 . P2 . F4 . 90.27(16) yes
F1 . P2 . F5 . 89.14(14) yes
F2 . P2 . F5 . 179.24(19) yes
F3 . P2 . F5 . 89.27(18) yes
F4 . P2 . F5 . 90.35(15) yes
F1 . P2 . F6 . 89.32(17) yes
F2 . P2 . F6 . 90.6(2) yes
F3 . P2 . F6 . 178.49(18) yes
F4 . P2 . F6 . 91.00(17) yes
F5 . P2 . F6 . 89.90(18) yes
C43 . O1 . C44 . 112.1(4) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C26 . H261 . O1 . 158 0.93 2.50 3.387(7) yes



_refine_special_details          
;
?
  Reflections are selected by the following conditions :-
  Maximum value of SINTH/L**2   is    0.38000
;

# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
11 1 3 x .
9 -10 5 x .
6 9 6 x .
-8 11 8 x .
11 4 1 x .
-5 15 0 x .
6 -11 10 x .
6 -12 9 x .
3 -16 2 x .
-7 8 14 x .
-7 8 14 x .
-7 8 14 x .
-7 8 14 x .
-7 8 14 x .
2 -16 2 x .
-10 10 7 x .
0 3 16 x .
-3 9 13 x .
-8 8 13 x .
1 -16 1 x .
-7 10 11 x .
-1 16 0 x .
-4 7 15 x .
-4 9 13 x .
2 -16 4 x .
-5 12 9 x .
-5 8 14 x .
-9 11 7 x .
1 -16 2 x .
-7 9 12 x .
1 6 14 x .
####################################################################### 
# 
# 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_20240402-Oussama
_database_code_depnum_ccdc_archive 'CCDC 2443034'
loop_
_audit_author_name
_audit_author_address
'Carine Duhayon'
;LCC CNRS
France
;
_audit_update_record             
;
2025-04-11 deposited with the CCDC.	2025-05-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT021_20240402-Oussama    
;
PROBLEM: Ratio Unique / Expected Reflections too High ...      1.092
RESPONSE: The fcf file contains all the merged data (   8547)  but only   7825 of them are marked as "incl".      722 are flagged "h" i.e. rejected high angle reflections also marked "excl". This information is embedded as a #comment  at the end of the fcf file.   Checkcif/PLATON do not yet make use of the "incl" flag  See _refine_special_details for the filters used ;
;
_vrf_PLAT018_20240402-Oussama    
;
PROBLEM: _diffrn_measured_fraction_theta_max .NE. *_full           ! Check
RESPONSE: The fcf file contains all the merged data (Thetamax= 80.37)  but only some of them marked as "incl" in the refinement (Thetaused= 72.35).  This information is also embedded as a #comment at the end of the fcf file.   Checkcif/PLATON do not yet make use of the "incl" flag  See _refine_special_details for the filters used
;
# Added during the CSD deposition process: Friday 11 April 2025 09:15 AM
# end Validation Reply Form


_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;


#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   13.2187(2)
_cell_length_b                   15.4350(2)
_cell_length_c                   20.4572(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.506(2)
_cell_angle_gamma                90
_cell_volume                     3958.07(11)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1 '
_symmetry_space_group_name_Hall  '-P 2yn '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ir -4.7710 6.5667 27.3049 1.5928 16.7296 8.8655 15.6115 0.4179 5.8338 45.0011
11.4722 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

_chemical_formula_sum            'C42 H26 F16 Ir N3 P2 '
_chemical_formula_moiety         'C42 H26 F10 Ir N3 P, F6 P '
_chemical_compound_source        .
_chemical_formula_weight         1130.82


_cell_measurement_reflns_used    41126
_cell_measurement_theta_min      3.53
_cell_measurement_theta_max      79.96
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.040
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.898
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2200
_exptl_absorpt_coefficient_mu    8.331

# Sheldrick geometric approximatio 0.61 0.72 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.34
_exptl_absorpt_correction_T_max  0.72
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_device       Area
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       
; 
 'XtaLAB Synergy, Dualflex,HyPix, (Rigaku, 2021) 
;
_computing_cell_refinement       
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2021) 
;
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2021) 
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      100
_diffrn_reflns_number            64492
_diffrn_reflns_av_unetI/netI     0.053
_reflns_number_total             8547
_diffrn_reflns_av_R_equivalents  0.054
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 8547 
# Theoretical number of reflections is about 17339 


_diffrn_reflns_theta_min         3.539
# The actual theta max before filtering is 80.367 
_diffrn_reflns_theta_max         72.355
_diffrn_measured_fraction_theta_max 0.987

_diffrn_reflns_theta_full        77.956
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_reflns_limit_h_min              -16
_reflns_limit_h_max              15
_reflns_limit_k_min              0
_reflns_limit_k_max              19
_reflns_limit_l_min              0
_reflns_limit_l_max              25


_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.78
_refine_diff_density_max         1.31


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 

# Explicitly named reflections are ALWAYS excluded from R&wR 

# The values actually used during refinement 
# These are labelled "all" for compatibility with PLATON 
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_number_restraints     0
_refine_ls_number_parameters     577
_refine_ls_number_reflns         7825
_refine_ls_R_factor_ref          0.0303
_refine_ls_wR_factor_ref         0.0735
_refine_ls_goodness_of_fit_ref   0.9924
_refine_ls_shift/su_max          0.0010047
_refine_ls_shift/su_mean         0.0000511


# Computed with I/sigma = -10 
_reflns_number_all               7825
_refine_ls_R_factor_all          0.0303
_refine_ls_wR_factor_all         0.0735

# Computed with I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7366
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_gt          0.0724


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² + 8.75P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ir1 Ir 0.723457(9) 0.198068(8) 0.514372(6) 0.0224 1.0000 Uani . . . . . .
C1 C 0.6347(2) 0.31896(19) 0.48155(16) 0.0245 1.0000 Uani . . . . . .
C2 C 0.8556(2) 0.3641(2) 0.52889(15) 0.0249 1.0000 Uani . . . . . .
C3 C 0.9420(3) 0.4177(2) 0.53620(17) 0.0316 1.0000 Uani . . . . . .
C4 C 1.0415(3) 0.3809(2) 0.54384(18) 0.0327 1.0000 Uani . . . . . .
C5 C 1.0496(3) 0.2922(2) 0.54244(18) 0.0319 1.0000 Uani . . . . . .
C6 C 0.9600(2) 0.2426(2) 0.53634(16) 0.0274 1.0000 Uani . . . . . .
C7 C 0.8100(2) 0.0862(2) 0.54073(17) 0.0256 1.0000 Uani . . . . . .
C8 C 0.8609(3) 0.0546(2) 0.60649(17) 0.0284 1.0000 Uani . . . . . .
C9 C 0.9189(3) -0.0220(2) 0.61511(18) 0.0332 1.0000 Uani . . . . . .
C10 C 0.9274(3) -0.0709(2) 0.56019(19) 0.0350 1.0000 Uani . . . . . .
C11 C 0.8778(3) -0.0385(2) 0.49553(18) 0.0321 1.0000 Uani . . . . . .
C12 C 0.8201(2) 0.0391(2) 0.48351(17) 0.0268 1.0000 Uani . . . . . .
C13 C 0.7702(2) 0.0788(2) 0.41572(17) 0.0290 1.0000 Uani . . . . . .
C14 C 0.7564(3) 0.0395(3) 0.35194(19) 0.0374 1.0000 Uani . . . . . .
C15 C 0.7060(3) 0.0843(3) 0.29240(18) 0.0385 1.0000 Uani . . . . . .
C16 C 0.6738(3) 0.1688(2) 0.29628(17) 0.0330 1.0000 Uani . . . . . .
C17 C 0.6884(3) 0.2048(2) 0.36070(18) 0.0299 1.0000 Uani . . . . . .
C18 C 0.6202(3) 0.2193(3) 0.23232(18) 0.0369 1.0000 Uani . . . . . .
C19 C 0.5826(2) 0.13970(19) 0.49587(16) 0.0247 1.0000 Uani . . . . . .
C20 C 0.5244(2) 0.0960(2) 0.43560(16) 0.0271 1.0000 Uani . . . . . .
C21 C 0.4230(3) 0.0684(2) 0.42855(17) 0.0312 1.0000 Uani . . . . . .
C22 C 0.3716(3) 0.0832(2) 0.47634(18) 0.0321 1.0000 Uani . . . . . .
C23 C 0.4296(3) 0.1233(2) 0.53578(18) 0.0299 1.0000 Uani . . . . . .
C24 C 0.5342(2) 0.15108(19) 0.54821(16) 0.0251 1.0000 Uani . . . . . .
C25 C 0.6045(3) 0.18637(19) 0.61245(17) 0.0256 1.0000 Uani . . . . . .
C26 C 0.5827(3) 0.1903(2) 0.67522(18) 0.0293 1.0000 Uani . . . . . .
C27 C 0.6611(3) 0.2150(2) 0.73415(18) 0.0319 1.0000 Uani . . . . . .
C28 C 0.7607(3) 0.2365(2) 0.73051(16) 0.0272 1.0000 Uani . . . . . .
C29 C 0.7781(3) 0.2358(2) 0.66730(16) 0.0263 1.0000 Uani . . . . . .
C30 C 0.8512(3) 0.2548(2) 0.79485(17) 0.0341 1.0000 Uani . . . . . .
C31 C 0.7176(3) 0.4323(2) 0.60287(16) 0.0265 1.0000 Uani . . . . . .
C32 C 0.6220(3) 0.4258(2) 0.61801(18) 0.0335 1.0000 Uani . . . . . .
C33 C 0.6187(3) 0.4516(3) 0.68181(19) 0.0396 1.0000 Uani . . . . . .
C34 C 0.7088(3) 0.4840(2) 0.73037(19) 0.0379 1.0000 Uani . . . . . .
C35 C 0.8039(3) 0.4913(2) 0.71547(18) 0.0344 1.0000 Uani . . . . . .
C36 C 0.8086(3) 0.4653(2) 0.65191(17) 0.0299 1.0000 Uani . . . . . .
C37 C 0.7032(2) 0.5022(2) 0.46825(18) 0.0301 1.0000 Uani . . . . . .
C38 C 0.6942(3) 0.5824(2) 0.4974(2) 0.0370 1.0000 Uani . . . . . .
C39 C 0.6742(3) 0.6564(3) 0.4565(2) 0.0459 1.0000 Uani . . . . . .
C40 C 0.6619(3) 0.6498(3) 0.3870(2) 0.0459 1.0000 Uani . . . . . .
C41 C 0.6717(3) 0.5705(3) 0.3579(2) 0.0446 1.0000 Uani . . . . . .
C42 C 0.6927(3) 0.4957(3) 0.39854(19) 0.0359 1.0000 Uani . . . . . .
N1 N 0.8640(2) 0.27678(18) 0.53032(13) 0.0250 1.0000 Uani . . . . . .
N2 N 0.7327(2) 0.16040(18) 0.41921(13) 0.0258 1.0000 Uani . . . . . .
N3 N 0.7021(2) 0.21181(16) 0.60900(13) 0.0225 1.0000 Uani . . . . . .
P1 P 0.72203(6) 0.40382(5) 0.51870(4) 0.0250 1.0000 Uani . . . . . .
P2 P 0.92426(8) 0.36380(7) 0.32483(5) 0.0417 1.0000 Uani . . . . . .
F1 F 0.96837(18) -0.05105(14) 0.67937(11) 0.0430 1.0000 Uani . . . . . .
F2 F 0.88631(16) -0.08544(14) 0.44161(11) 0.0394 1.0000 Uani . . . . . .
F3 F 0.53385(17) 0.17683(17) 0.19186(11) 0.0452 1.0000 Uani . . . . . .
F4 F 0.68487(18) 0.23109(17) 0.19402(11) 0.0468 1.0000 Uani . . . . . .
F5 F 0.5870(2) 0.29731(15) 0.24476(12) 0.0459 1.0000 Uani . . . . . .
F6 F 0.36872(16) 0.02455(14) 0.37050(10) 0.0385 1.0000 Uani . . . . . .
F7 F 0.38090(15) 0.13502(13) 0.58461(11) 0.0370 1.0000 Uani . . . . . .
F8 F 0.9126(2) 0.18481(16) 0.81645(15) 0.0657 1.0000 Uani . . . . . .
F9 F 0.8169(2) 0.2791(2) 0.84628(12) 0.0635 1.0000 Uani . . . . . .
F10 F 0.91651(17) 0.31660(14) 0.78638(11) 0.0392 1.0000 Uani . . . . . .
F11 F 0.9221(3) 0.4515(2) 0.36560(17) 0.0820 1.0000 Uani . . . . . .
F12 F 0.9620(2) 0.41901(19) 0.27082(14) 0.0622 1.0000 Uani . . . . . .
F13 F 0.8028(2) 0.38070(19) 0.28053(15) 0.0652 1.0000 Uani . . . . . .
F14 F 0.9250(3) 0.2791(2) 0.28120(18) 0.0761 1.0000 Uani . . . . . .
F15 F 0.8864(3) 0.3104(2) 0.37835(16) 0.0905 1.0000 Uani . . . . . .
F16 F 1.0457(2) 0.3495(2) 0.36910(17) 0.0785 1.0000 Uani . . . . . .
H11 H 0.5744 0.3228 0.4997 0.0306 1.0000 Uiso R . . . . .
H12 H 0.6084 0.3243 0.4308 0.0318 1.0000 Uiso R . . . . .
H31 H 0.9326 0.4781 0.5357 0.0397 1.0000 Uiso R . . . . .
H41 H 1.1018 0.4176 0.5500 0.0397 1.0000 Uiso R . . . . .
H51 H 1.1152 0.2661 0.5456 0.0385 1.0000 Uiso R . . . . .
H61 H 0.9656 0.1808 0.5350 0.0354 1.0000 Uiso R . . . . .
H81 H 0.8553 0.0856 0.6443 0.0349 1.0000 Uiso R . . . . .
H101 H 0.9648 -0.1227 0.5663 0.0432 1.0000 Uiso R . . . . .
H141 H 0.7791 -0.0178 0.3494 0.0461 1.0000 Uiso R . . . . .
H151 H 0.6929 0.0580 0.2501 0.0454 1.0000 Uiso R . . . . .
H171 H 0.6654 0.2624 0.3632 0.0374 1.0000 Uiso R . . . . .
H201 H 0.5544 0.0844 0.3998 0.0336 1.0000 Uiso R . . . . .
H221 H 0.3008 0.0671 0.4692 0.0388 1.0000 Uiso R . . . . .
H261 H 0.5145 0.1753 0.6767 0.0365 1.0000 Uiso R . . . . .
H271 H 0.6480 0.2166 0.7763 0.0382 1.0000 Uiso R . . . . .
H291 H 0.8440 0.2524 0.6642 0.0322 1.0000 Uiso R . . . . .
H321 H 0.5618 0.4043 0.5853 0.0409 1.0000 Uiso R . . . . .
H331 H 0.5554 0.4452 0.6926 0.0480 1.0000 Uiso R . . . . .
H341 H 0.7054 0.5008 0.7732 0.0469 1.0000 Uiso R . . . . .
H351 H 0.8658 0.5127 0.7480 0.0416 1.0000 Uiso R . . . . .
H361 H 0.8721 0.4702 0.6414 0.0359 1.0000 Uiso R . . . . .
H381 H 0.6999 0.5871 0.5447 0.0454 1.0000 Uiso R . . . . .
H391 H 0.6706 0.7100 0.4771 0.0551 1.0000 Uiso R . . . . .
H401 H 0.6471 0.6986 0.3593 0.0584 1.0000 Uiso R . . . . .
H411 H 0.6652 0.5672 0.3108 0.0535 1.0000 Uiso R . . . . .
H421 H 0.6990 0.4413 0.3777 0.0443 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.037(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ir1 . C1 . 2.193(3) yes
Ir1 . C7 . 2.047(3) yes
Ir1 . C19 . 1.994(3) yes
Ir1 . N1 . 2.156(3) yes
Ir1 . N2 . 2.072(3) yes
Ir1 . N3 . 2.054(2) yes
C1 . P1 . 1.752(3) yes
C1 . H11 . 0.982 no
C1 . H12 . 0.989 no
C2 . C3 . 1.379(4) yes
C2 . N1 . 1.353(4) yes
C2 . P1 . 1.817(3) yes
C3 . C4 . 1.396(5) yes
C3 . H31 . 0.940 no
C4 . C5 . 1.374(5) yes
C4 . H41 . 0.953 no
C5 . C6 . 1.383(5) yes
C5 . H51 . 0.940 no
C6 . N1 . 1.343(4) yes
C6 . H61 . 0.957 no
C7 . C8 . 1.387(5) yes
C7 . C12 . 1.420(4) yes
C8 . C9 . 1.390(5) yes
C8 . H81 . 0.932 no
C9 . C10 . 1.387(5) yes
C9 . F1 . 1.346(4) yes
C10 . C11 . 1.371(5) yes
C10 . H101 . 0.928 no
C11 . C12 . 1.399(5) yes
C11 . F2 . 1.354(4) yes
C12 . C13 . 1.467(5) yes
C13 . C14 . 1.398(5) yes
C13 . N2 . 1.364(4) yes
C14 . C15 . 1.375(5) yes
C14 . H141 . 0.940 no
C15 . C16 . 1.382(5) yes
C15 . H151 . 0.921 no
C16 . C17 . 1.386(5) yes
C16 . C18 . 1.494(5) yes
C17 . N2 . 1.342(4) yes
C17 . H171 . 0.946 no
C18 . F3 . 1.348(4) yes
C18 . F4 . 1.342(4) yes
C18 . F5 . 1.335(5) yes
C19 . C20 . 1.402(4) yes
C19 . C24 . 1.421(4) yes
C20 . C21 . 1.369(5) yes
C20 . H201 . 0.953 no
C21 . C22 . 1.376(5) yes
C21 . F6 . 1.358(4) yes
C22 . C23 . 1.363(5) yes
C22 . H221 . 0.933 no
C23 . C24 . 1.392(4) yes
C23 . F7 . 1.362(4) yes
C24 . C25 . 1.453(4) yes
C25 . C26 . 1.404(5) yes
C25 . N3 . 1.370(4) yes
C26 . C27 . 1.371(5) yes
C26 . H261 . 0.940 no
C27 . C28 . 1.381(5) yes
C27 . H271 . 0.931 no
C28 . C29 . 1.384(4) yes
C28 . C30 . 1.498(5) yes
C29 . N3 . 1.345(4) yes
C29 . H291 . 0.929 no
C30 . F8 . 1.338(4) yes
C30 . F9 . 1.325(4) yes
C30 . F10 . 1.335(4) yes
C31 . C32 . 1.396(5) yes
C31 . C36 . 1.395(4) yes
C31 . P1 . 1.796(3) yes
C32 . C33 . 1.378(5) yes
C32 . H321 . 0.924 no
C33 . C34 . 1.380(5) yes
C33 . H331 . 0.937 no
C34 . C35 . 1.388(5) yes
C34 . H341 . 0.928 no
C35 . C36 . 1.381(5) yes
C35 . H351 . 0.936 no
C36 . H361 . 0.933 no
C37 . C38 . 1.396(5) yes
C37 . C42 . 1.392(5) yes
C37 . P1 . 1.808(3) yes
C38 . C39 . 1.390(5) yes
C38 . H381 . 0.948 no
C39 . C40 . 1.383(6) yes
C39 . H391 . 0.937 no
C40 . C41 . 1.385(6) yes
C40 . H401 . 0.925 no
C41 . C42 . 1.398(5) yes
C41 . H411 . 0.940 no
C42 . H421 . 0.957 no
P2 . F11 . 1.595(3) yes
P2 . F12 . 1.595(3) yes
P2 . F13 . 1.594(3) yes
P2 . F14 . 1.585(3) yes
P2 . F15 . 1.574(3) yes
P2 . F16 . 1.588(3) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 . Ir1 . C7 . 176.81(12) yes
C1 . Ir1 . C19 . 87.11(12) yes
C7 . Ir1 . C19 . 94.54(12) yes
C1 . Ir1 . N1 . 85.33(11) yes
C7 . Ir1 . N1 . 93.02(11) yes
C19 . Ir1 . N1 . 172.43(11) yes
C1 . Ir1 . N2 . 97.84(11) yes
C7 . Ir1 . N2 . 79.40(12) yes
C19 . Ir1 . N2 . 91.43(11) yes
N1 . Ir1 . N2 . 89.73(10) yes
C1 . Ir1 . N3 . 88.87(11) yes
C7 . Ir1 . N3 . 94.10(11) yes
C19 . Ir1 . N3 . 79.97(11) yes
N1 . Ir1 . N3 . 99.73(10) yes
N2 . Ir1 . N3 . 168.85(10) yes
Ir1 . C1 . P1 . 106.75(15) yes
Ir1 . C1 . H11 . 110.8 no
P1 . C1 . H11 . 107.0 no
Ir1 . C1 . H12 . 111.6 no
P1 . C1 . H12 . 110.9 no
H11 . C1 . H12 . 109.7 no
C3 . C2 . N1 . 122.4(3) yes
C3 . C2 . P1 . 123.5(3) yes
N1 . C2 . P1 . 114.1(2) yes
C2 . C3 . C4 . 119.1(3) yes
C2 . C3 . H31 . 119.4 no
C4 . C3 . H31 . 121.5 no
C3 . C4 . C5 . 118.7(3) yes
C3 . C4 . H41 . 119.4 no
C5 . C4 . H41 . 121.8 no
C4 . C5 . C6 . 118.9(3) yes
C4 . C5 . H51 . 120.2 no
C6 . C5 . H51 . 120.9 no
C5 . C6 . N1 . 123.2(3) yes
C5 . C6 . H61 . 118.8 no
N1 . C6 . H61 . 118.0 no
Ir1 . C7 . C8 . 127.6(2) yes
Ir1 . C7 . C12 . 113.9(2) yes
C8 . C7 . C12 . 118.4(3) yes
C7 . C8 . C9 . 120.0(3) yes
C7 . C8 . H81 . 118.9 no
C9 . C8 . H81 . 121.1 no
C8 . C9 . C10 . 122.9(3) yes
C8 . C9 . F1 . 119.0(3) yes
C10 . C9 . F1 . 118.1(3) yes
C9 . C10 . C11 . 116.5(3) yes
C9 . C10 . H101 . 122.4 no
C11 . C10 . H101 . 121.1 no
C10 . C11 . C12 . 123.3(3) yes
C10 . C11 . F2 . 116.9(3) yes
C12 . C11 . F2 . 119.8(3) yes
C7 . C12 . C11 . 118.8(3) yes
C7 . C12 . C13 . 115.7(3) yes
C11 . C12 . C13 . 125.5(3) yes
C12 . C13 . C14 . 126.0(3) yes
C12 . C13 . N2 . 113.5(3) yes
C14 . C13 . N2 . 120.5(3) yes
C13 . C14 . C15 . 119.4(3) yes
C13 . C14 . H141 . 120.8 no
C15 . C14 . H141 . 119.8 no
C14 . C15 . C16 . 119.7(3) yes
C14 . C15 . H151 . 120.3 no
C16 . C15 . H151 . 120.0 no
C15 . C16 . C17 . 118.7(3) yes
C15 . C16 . C18 . 120.7(3) yes
C17 . C16 . C18 . 120.5(3) yes
C16 . C17 . N2 . 122.2(3) yes
C16 . C17 . H171 . 118.5 no
N2 . C17 . H171 . 119.3 no
C16 . C18 . F3 . 111.0(3) yes
C16 . C18 . F4 . 111.7(3) yes
F3 . C18 . F4 . 106.2(3) yes
C16 . C18 . F5 . 113.4(3) yes
F3 . C18 . F5 . 106.8(3) yes
F4 . C18 . F5 . 107.3(3) yes
Ir1 . C19 . C20 . 127.1(2) yes
Ir1 . C19 . C24 . 114.7(2) yes
C20 . C19 . C24 . 118.1(3) yes
C19 . C20 . C21 . 119.2(3) yes
C19 . C20 . H201 . 121.3 no
C21 . C20 . H201 . 119.5 no
C20 . C21 . C22 . 124.2(3) yes
C20 . C21 . F6 . 118.4(3) yes
C22 . C21 . F6 . 117.4(3) yes
C21 . C22 . C23 . 116.3(3) yes
C21 . C22 . H221 . 122.8 no
C23 . C22 . H221 . 120.9 no
C22 . C23 . C24 . 123.3(3) yes
C22 . C23 . F7 . 116.8(3) yes
C24 . C23 . F7 . 119.9(3) yes
C19 . C24 . C23 . 118.8(3) yes
C19 . C24 . C25 . 114.6(3) yes
C23 . C24 . C25 . 126.4(3) yes
C24 . C25 . C26 . 125.8(3) yes
C24 . C25 . N3 . 113.8(3) yes
C26 . C25 . N3 . 120.3(3) yes
C25 . C26 . C27 . 119.9(3) yes
C25 . C26 . H261 . 119.8 no
C27 . C26 . H261 . 120.3 no
C26 . C27 . C28 . 119.1(3) yes
C26 . C27 . H271 . 120.6 no
C28 . C27 . H271 . 120.2 no
C27 . C28 . C29 . 119.5(3) yes
C27 . C28 . C30 . 120.5(3) yes
C29 . C28 . C30 . 119.9(3) yes
C28 . C29 . N3 . 122.1(3) yes
C28 . C29 . H291 . 119.9 no
N3 . C29 . H291 . 118.0 no
C28 . C30 . F8 . 111.7(3) yes
C28 . C30 . F9 . 111.8(3) yes
F8 . C30 . F9 . 106.9(3) yes
C28 . C30 . F10 . 113.0(3) yes
F8 . C30 . F10 . 105.7(3) yes
F9 . C30 . F10 . 107.4(3) yes
C32 . C31 . C36 . 120.1(3) yes
C32 . C31 . P1 . 120.1(2) yes
C36 . C31 . P1 . 119.7(2) yes
C31 . C32 . C33 . 119.5(3) yes
C31 . C32 . H321 . 119.8 no
C33 . C32 . H321 . 120.7 no
C32 . C33 . C34 . 120.4(3) yes
C32 . C33 . H331 . 119.6 no
C34 . C33 . H331 . 120.0 no
C33 . C34 . C35 . 120.4(3) yes
C33 . C34 . H341 . 119.4 no
C35 . C34 . H341 . 120.2 no
C34 . C35 . C36 . 119.8(3) yes
C34 . C35 . H351 . 121.4 no
C36 . C35 . H351 . 118.7 no
C31 . C36 . C35 . 119.8(3) yes
C31 . C36 . H361 . 119.9 no
C35 . C36 . H361 . 120.4 no
C38 . C37 . C42 . 120.5(3) yes
C38 . C37 . P1 . 121.0(3) yes
C42 . C37 . P1 . 118.4(3) yes
C37 . C38 . C39 . 119.8(4) yes
C37 . C38 . H381 . 120.9 no
C39 . C38 . H381 . 119.3 no
C38 . C39 . C40 . 119.8(4) yes
C38 . C39 . H391 . 118.8 no
C40 . C39 . H391 . 121.4 no
C39 . C40 . C41 . 120.7(3) yes
C39 . C40 . H401 . 120.1 no
C41 . C40 . H401 . 119.2 no
C40 . C41 . C42 . 120.1(4) yes
C40 . C41 . H411 . 119.8 no
C42 . C41 . H411 . 120.1 no
C41 . C42 . C37 . 119.2(4) yes
C41 . C42 . H421 . 119.2 no
C37 . C42 . H421 . 121.6 no
Ir1 . N1 . C2 . 119.8(2) yes
Ir1 . N1 . C6 . 122.4(2) yes
C2 . N1 . C6 . 117.6(3) yes
Ir1 . N2 . C13 . 116.0(2) yes
Ir1 . N2 . C17 . 123.7(2) yes
C13 . N2 . C17 . 119.2(3) yes
Ir1 . N3 . C25 . 115.6(2) yes
Ir1 . N3 . C29 . 125.2(2) yes
C25 . N3 . C29 . 118.9(3) yes
C2 . P1 . C37 . 107.52(14) yes
C2 . P1 . C31 . 107.39(14) yes
C37 . P1 . C31 . 107.51(16) yes
C2 . P1 . C1 . 106.29(14) yes
C37 . P1 . C1 . 115.33(15) yes
C31 . P1 . C1 . 112.42(15) yes
F11 . P2 . F12 . 88.28(17) yes
F11 . P2 . F13 . 88.67(17) yes
F12 . P2 . F13 . 89.91(16) yes
F11 . P2 . F14 . 177.4(2) yes
F12 . P2 . F14 . 89.53(18) yes
F13 . P2 . F14 . 89.98(17) yes
F11 . P2 . F15 . 91.1(2) yes
F12 . P2 . F15 . 179.3(2) yes
F13 . P2 . F15 . 89.77(18) yes
F14 . P2 . F15 . 91.1(2) yes
F11 . P2 . F16 . 90.13(19) yes
F12 . P2 . F16 . 89.32(16) yes
F13 . P2 . F16 . 178.60(18) yes
F14 . P2 . F16 . 91.2(2) yes
F15 . P2 . F16 . 90.98(19) yes



_refine_special_details          
;
?
  Reflections are selected by the following conditions :-
  Minimum value of SQRTW        is   0.00
  Minimum value of RATIO        is  -3.00
  Maximum value of SINTH/L**2   is    0.38200
;

