# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_Compound3
_database_code_depnum_ccdc_archive 'CCDC 1568119'
_audit_update_record             
;
2017-10-20 deposited with the CCDC.
2017-10-24 downloaded from the CCDC.
;
_audit_creation_date             2017-09-23
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title CCDC_1568119_Compound_3
_chemical_name_systematic        .
_chemical_melting_point          .

_cell_length_a                   13.6373(16)
_cell_length_b                   18.2263(18)
_cell_length_c                   18.3369(19)
_cell_angle_alpha                109.090(3)
_cell_angle_beta                 93.332(4)
_cell_angle_gamma                102.372(4)
_cell_volume                     4166.3(8)

_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 0.0033 0.0016 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'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 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 0.1023 0.0942 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 -1.4442 7.9887 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

# Given Formula = C87 H55 B1 F24 Ir1 P3 
# Dc =      1.48 Fooo =   1840.00 Mu =     17.57 M =   1852.30
# Found Formula = C87 H55 B1 F24 Ir1 P3 
# Dc =      1.48 FOOO =   1840.00 Mu =     17.57 M =   1852.30

_chemical_formula_sum            'C87 H55 B1 F24 Ir1 P3'
_chemical_formula_moiety         'C87 H55 B1 F24 Ir1 P3'
_chemical_compound_source        .
_chemical_formula_weight         1852.30


_cell_measurement_reflns_used    17007
_cell_measurement_theta_min      2.192
_cell_measurement_theta_max      26.388
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_min          0.117
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_max          0.574

_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1840
_exptl_absorpt_coefficient_mu    1.757

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3805
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Bruker SADABS'
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_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            66706
_reflns_number_total             17007
_diffrn_reflns_av_R_equivalents  0.136
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 17007 
# Theoretical number of reflections is about 34140 


_diffrn_reflns_theta_min         2.192
_diffrn_reflns_theta_max         26.388
_diffrn_measured_fraction_theta_max 0.997

_diffrn_reflns_theta_full        26.388
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -17
_reflns_limit_h_max              16
_reflns_limit_k_min              -22
_reflns_limit_k_max              21
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   1.24
_oxford_diffrn_Wilson_scale      217.37

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

_refine_diff_density_min         -6.69
_refine_diff_density_max         5.28


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


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         16945
_refine_ls_number_restraints     1330
_refine_ls_number_parameters     1126
_oxford_refine_ls_R_factor_ref   0.0929
_refine_ls_wR_factor_ref         0.1986
_refine_ls_goodness_of_fit_ref   1.0048
_refine_ls_shift/su_max          0.0035819
_refine_ls_shift/su_mean         0.0000598


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        16947
_refine_ls_R_factor_all          0.0929
_refine_ls_wR_factor_all         0.1987

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                13694
_refine_ls_R_factor_gt           0.0751
_refine_ls_wR_factor_gt          0.1820

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.12P)² +12.80P] 
 ,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 0.96311(2) 0.790999(15) 0.248494(14) 0.0159 1.0000 Uani . U . . . .
P2 P 1.09642(13) 0.82437(10) 0.34416(9) 0.0151 1.0000 Uani . U . . . .
C3 C 1.1076(5) 0.9312(4) 0.3907(4) 0.0182 1.0000 Uani . U . . . .
C4 C 1.1925(6) 0.9857(4) 0.4406(4) 0.0242 1.0000 Uani . U . . . .
C5 C 1.1937(7) 1.0671(5) 0.4697(5) 0.0345 1.0000 Uani . U . . . .
C6 C 1.1132(7) 1.0927(5) 0.4481(5) 0.0360 1.0000 Uani . U . . . .
C7 C 1.0307(7) 1.0389(5) 0.3981(5) 0.0341 1.0000 Uani . U . . . .
C8 C 1.0249(6) 0.9569(4) 0.3700(4) 0.0260 1.0000 Uani . U . . . .
C1 C 0.9420(7) 0.8965(5) 0.3133(5) 0.0348 1.0000 Uani . U . . . .
C10 C 0.8436(6) 0.9168(4) 0.3006(4) 0.0256 1.0000 Uani . U . . . .
C11 C 0.7861(5) 0.8770(4) 0.2265(4) 0.0203 1.0000 Uani . U . . . .
P1 P 0.83258(13) 0.79478(10) 0.16580(10) 0.0169 1.0000 Uani . U . . . .
C13 C 0.7214(5) 0.7109(4) 0.1330(4) 0.0224 1.0000 Uani . U . . . .
C14 C 0.6441(6) 0.7057(5) 0.1794(5) 0.0322 1.0000 Uani . U . . . .
C15 C 0.5674(6) 0.6367(6) 0.1613(7) 0.0464 1.0000 Uani . U . . . .
C16 C 0.5677(8) 0.5713(6) 0.0965(7) 0.0524 1.0000 Uani . U . . . .
C17 C 0.6430(8) 0.5739(5) 0.0484(6) 0.0480 1.0000 Uani . U . . . .
C18 C 0.7192(6) 0.6442(5) 0.0666(5) 0.0339 1.0000 Uani . U . . . .
C19 C 0.8674(6) 0.8230(4) 0.0829(4) 0.0230 1.0000 Uani . U . . . .
C20 C 0.9583(6) 0.8791(4) 0.0950(4) 0.0262 1.0000 Uani . U . . . .
C21 C 0.9877(7) 0.9084(5) 0.0360(5) 0.0386 1.0000 Uani . U . . . .
C22 C 0.9271(9) 0.8800(6) -0.0341(5) 0.0449 1.0000 Uani . U . . . .
C23 C 0.8374(9) 0.8241(6) -0.0472(5) 0.0467 1.0000 Uani . U . . . .
C24 C 0.8064(7) 0.7949(5) 0.0110(5) 0.0357 1.0000 Uani . U . . . .
C25 C 0.6986(6) 0.8975(4) 0.2065(5) 0.0287 1.0000 Uani . U . . . .
C26 C 0.6648(6) 0.9562(5) 0.2610(6) 0.0366 1.0000 Uani . U . . . .
C27 C 0.7155(8) 0.9901(6) 0.3348(6) 0.0440 1.0000 Uani . U . . . .
C28 C 0.8044(7) 0.9733(5) 0.3556(4) 0.0376 1.0000 Uani . U . . . .
C29 C 1.2208(5) 0.8200(4) 0.3159(4) 0.0186 1.0000 Uani . U . . . .
C30 C 1.2506(6) 0.8547(4) 0.2605(4) 0.0236 1.0000 Uani . U . . . .
C31 C 1.3436(6) 0.8538(5) 0.2351(5) 0.0316 1.0000 Uani . U . . . .
C32 C 1.4096(6) 0.8187(5) 0.2647(5) 0.0372 1.0000 Uani . U . . . .
C33 C 1.3802(6) 0.7834(5) 0.3181(5) 0.0327 1.0000 Uani . U . . . .
C34 C 1.2859(6) 0.7831(5) 0.3438(4) 0.0252 1.0000 Uani . U . . . .
C35 C 1.0818(5) 0.7832(4) 0.4223(4) 0.0186 1.0000 Uani . U . . . .
C36 C 0.9953(6) 0.7249(5) 0.4169(4) 0.0292 1.0000 Uani . U . . . .
C37 C 0.9815(8) 0.6938(5) 0.4775(5) 0.0403 1.0000 Uani . U . . . .
C38 C 1.0546(8) 0.7228(6) 0.5422(5) 0.0425 1.0000 Uani . U . . . .
C39 C 1.1392(7) 0.7817(6) 0.5488(5) 0.0367 1.0000 Uani . U . . . .
C40 C 1.1539(6) 0.8128(5) 0.4884(4) 0.0280 1.0000 Uani . U . . . .
P3 P 0.98605(13) 0.66469(10) 0.16750(10) 0.0162 1.0000 Uani . U . . . .
C42 C 1.0975(5) 0.6303(4) 0.1908(4) 0.0157 1.0000 Uani . U . . . .
C43 C 1.1797(6) 0.6309(4) 0.1497(4) 0.0238 1.0000 Uani . U . . . .
C44 C 1.2604(6) 0.6035(5) 0.1711(5) 0.0297 1.0000 Uani . U . . . .
C45 C 1.2592(6) 0.5753(4) 0.2327(5) 0.0270 1.0000 Uani . U . . . .
C46 C 1.1770(6) 0.5733(4) 0.2719(4) 0.0257 1.0000 Uani . U . . . .
C47 C 1.0993(5) 0.6012(4) 0.2526(4) 0.0178 1.0000 Uani . U . . . .
C48 C 0.9912(6) 0.6596(4) 0.0667(4) 0.0229 1.0000 Uani . U . . . .
C49 C 1.0582(6) 0.7237(5) 0.0559(4) 0.0274 1.0000 Uani . U . . . .
C50 C 1.0610(8) 0.7265(5) -0.0193(5) 0.0381 1.0000 Uani . U . . . .
C51 C 0.9986(8) 0.6667(6) -0.0821(5) 0.0443 1.0000 Uani . U . . . .
C52 C 0.9346(8) 0.6032(6) -0.0717(5) 0.0427 1.0000 Uani . U . . . .
C53 C 0.9305(6) 0.5983(5) 0.0023(4) 0.0322 1.0000 Uani . U . . . .
C54 C 0.8824(5) 0.5828(4) 0.1692(4) 0.0216 1.0000 Uani . U . . . .
C55 C 0.8791(6) 0.5020(4) 0.1263(5) 0.0307 1.0000 Uani . U . . . .
C56 C 0.8034(7) 0.4417(5) 0.1339(6) 0.0372 1.0000 Uani . U . . . .
C57 C 0.7337(6) 0.4601(5) 0.1835(6) 0.0367 1.0000 Uani . U . . . .
C58 C 0.7375(6) 0.5387(5) 0.2262(5) 0.0316 1.0000 Uani . U . . . .
C59 C 0.8117(5) 0.5999(4) 0.2194(4) 0.0233 1.0000 Uani . U . . . .
C61 C 0.4913(3) 0.0796(2) 0.4341(2) 0.0254 1.0000 Uani D U . . . .
C64 C 0.4683(5) 0.0990(4) 0.3626(4) 0.0185 1.0000 Uani . U . . . .
C65 C 0.5405(5) 0.1453(4) 0.3367(4) 0.0151 1.0000 Uani . U . . . .
C66 C 0.5187(5) 0.1674(4) 0.2713(4) 0.0158 1.0000 Uani . U . . . .
C67 C 0.4200(5) 0.1361(4) 0.2337(4) 0.0187 1.0000 Uani . U . . . .
C68 C 0.3466(5) 0.0879(4) 0.2582(4) 0.0227 1.0000 Uani . U . . . .
C69 C 0.3688(5) 0.0689(4) 0.3241(4) 0.0209 1.0000 Uani . U . . . .
C70 C 0.2425(6) 0.0531(6) 0.2144(5) 0.0405 1.0000 Uani . U . . . .
F71 F 0.2126(4) 0.0989(4) 0.1794(4) 0.0740 1.0000 Uani . U . . . .
F72 F 0.1719(4) 0.0332(4) 0.2553(3) 0.0540 1.0000 Uani . U . . . .
F73 F 0.2376(5) -0.0189(4) 0.1548(4) 0.0730 1.0000 Uani . U . . . .
B1 B 0.6112(6) 0.2195(4) 0.2413(4) 0.0165 1.0000 Uani . U . . . .
C75 C 0.6777(5) 0.1555(4) 0.1996(4) 0.0164 1.0000 Uani . U . . . .
C76 C 0.6312(6) 0.0879(4) 0.1349(4) 0.0255 1.0000 Uani . U . . . .
C77 C 0.6832(7) 0.0318(5) 0.0975(5) 0.0346 1.0000 Uani . U . . . .
C78 C 0.7824(6) 0.0392(5) 0.1238(4) 0.0288 1.0000 Uani . U . . . .
C79 C 0.8288(6) 0.1039(4) 0.1886(4) 0.0208 1.0000 Uani . U . . . .
C80 C 0.7771(5) 0.1609(4) 0.2263(4) 0.0151 1.0000 Uani . U . . . .
C81 C 0.9374(6) 0.1184(5) 0.2206(5) 0.0302 1.0000 Uani . U . . . .
F82 F 0.9754(4) 0.0553(4) 0.1928(4) 0.0631 1.0000 Uani . U . . . .
F83 F 0.9980(4) 0.1782(4) 0.2053(4) 0.0593 1.0000 Uani . U . . . .
F84 F 0.9527(4) 0.1417(4) 0.2986(3) 0.0448 1.0000 Uani . U . . . .
C85 C 0.6237(4) -0.0416(3) 0.0278(3) 0.0553 1.0000 Uani D U . . . .
C89 C 0.5652(5) 0.2542(4) 0.1779(4) 0.0136 1.0000 Uani . U . . . .
C90 C 0.4994(5) 0.3045(4) 0.1992(4) 0.0160 1.0000 Uani . U . . . .
C91 C 0.4628(6) 0.3391(4) 0.1499(4) 0.0231 1.0000 Uani . U . . . .
C92 C 0.4920(5) 0.3262(4) 0.0768(4) 0.0184 1.0000 Uani . U . . . .
C93 C 0.5596(5) 0.2788(4) 0.0547(4) 0.0178 1.0000 Uani . U . . . .
C94 C 0.5951(5) 0.2432(4) 0.1038(4) 0.0153 1.0000 Uani . U . . . .
C95 C 0.5938(6) 0.2647(5) -0.0252(4) 0.0296 1.0000 Uani . U . . . .
F96 F 0.6712(5) 0.2342(5) -0.0336(3) 0.0640 1.0000 Uani . U . . . .
F97 F 0.5201(4) 0.2197(4) -0.0821(3) 0.0593 1.0000 Uani . U . . . .
F98 F 0.6204(5) 0.3339(4) -0.0386(3) 0.0648 1.0000 Uani . U . . . .
C99 C 0.3939(4) 0.3933(3) 0.1762(3) 0.0433 1.0000 Uani D U . . . .
C103 C 0.6792(5) 0.2981(4) 0.3124(4) 0.0163 1.0000 Uani . U . . . .
C104 C 0.7713(5) 0.3406(4) 0.3006(4) 0.0168 1.0000 Uani . U . . . .
C105 C 0.8331(6) 0.4062(4) 0.3593(4) 0.0232 1.0000 Uani . U . . . .
C106 C 0.8012(6) 0.4348(4) 0.4329(4) 0.0268 1.0000 Uani . U . . . .
C107 C 0.7103(6) 0.3956(4) 0.4432(4) 0.0273 1.0000 Uani . U . . . .
C108 C 0.6484(6) 0.3282(4) 0.3856(4) 0.0210 1.0000 Uani . U . . . .
C109 C 0.6712(8) 0.4237(6) 0.5219(5) 0.0411 1.0000 Uani . U . . . .
F110 F 0.7383(5) 0.4844(3) 0.5751(3) 0.0531 1.0000 Uani . U . . . .
F111 F 0.6506(6) 0.3659(4) 0.5525(3) 0.0738 1.0000 Uani . U . . . .
F112 F 0.5873(5) 0.4474(5) 0.5159(4) 0.0853 1.0000 Uani . U . . . .
C113 C 0.9328(7) 0.4481(5) 0.3463(5) 0.0372 1.0000 Uani . U . . . .
F114 F 0.9333(6) 0.5229(4) 0.3486(5) 0.0839 1.0000 Uani . U . . . .
F115 F 1.0067(5) 0.4592(6) 0.3998(4) 0.1049 1.0000 Uani . U . . . .
F116 F 0.9589(4) 0.4158(4) 0.2779(4) 0.0671 1.0000 Uani . U . . . .
H41 H 1.2481 0.9679 0.4551 0.0291 1.0000 Uiso . . . . . .
H51 H 1.2510 1.1039 0.5028 0.0400 1.0000 Uiso . . . . . .
H61 H 1.1138 1.1480 0.4681 0.0421 1.0000 Uiso . . . . . .
H71 H 0.9763 1.0577 0.3828 0.0401 1.0000 Uiso . . . . . .
H141 H 0.6453 0.7508 0.2241 0.0389 1.0000 Uiso . . . . . .
H151 H 0.5144 0.6350 0.1919 0.0560 1.0000 Uiso . . . . . .
H161 H 0.5157 0.5233 0.0856 0.0630 1.0000 Uiso . . . . . .
H171 H 0.6420 0.5285 0.0041 0.0580 1.0000 Uiso . . . . . .
H181 H 0.7704 0.6471 0.0334 0.0422 1.0000 Uiso . . . . . .
H201 H 1.0008 0.8982 0.1434 0.0320 1.0000 Uiso . . . . . .
H211 H 1.0496 0.9468 0.0439 0.0462 1.0000 Uiso . . . . . .
H221 H 0.9466 0.8995 -0.0738 0.0539 1.0000 Uiso . . . . . .
H231 H 0.7957 0.8047 -0.0956 0.0552 1.0000 Uiso . . . . . .
H241 H 0.7435 0.7569 0.0024 0.0431 1.0000 Uiso . . . . . .
H251 H 0.6618 0.8710 0.1556 0.0342 1.0000 Uiso . . . . . .
H261 H 0.6070 0.9719 0.2467 0.0432 1.0000 Uiso . . . . . .
H271 H 0.6905 1.0268 0.3736 0.0512 1.0000 Uiso . . . . . .
H281 H 0.8385 0.9991 0.4062 0.0431 1.0000 Uiso . . . . . .
H301 H 1.2054 0.8789 0.2406 0.0292 1.0000 Uiso . . . . . .
H311 H 1.3634 0.8784 0.1982 0.0381 1.0000 Uiso . . . . . .
H321 H 1.4741 0.8180 0.2476 0.0429 1.0000 Uiso . . . . . .
H331 H 1.4258 0.7592 0.3377 0.0391 1.0000 Uiso . . . . . .
H341 H 1.2653 0.7576 0.3796 0.0300 1.0000 Uiso . . . . . .
H361 H 0.9452 0.7067 0.3729 0.0331 1.0000 Uiso . . . . . .
H371 H 0.9224 0.6523 0.4725 0.0480 1.0000 Uiso . . . . . .
H381 H 1.0453 0.7028 0.5837 0.0502 1.0000 Uiso . . . . . .
H391 H 1.1887 0.8027 0.5940 0.0431 1.0000 Uiso . . . . . .
H401 H 1.2124 0.8523 0.4918 0.0350 1.0000 Uiso . . . . . .
H431 H 1.1807 0.6495 0.1073 0.0293 1.0000 Uiso . . . . . .
H441 H 1.3176 0.6056 0.1443 0.0351 1.0000 Uiso . . . . . .
H451 H 1.3142 0.5565 0.2468 0.0341 1.0000 Uiso . . . . . .
H461 H 1.1758 0.5532 0.3127 0.0311 1.0000 Uiso . . . . . .
H471 H 1.0444 0.5997 0.2813 0.0225 1.0000 Uiso . . . . . .
H491 H 1.1012 0.7640 0.0977 0.0331 1.0000 Uiso . . . . . .
H501 H 1.1054 0.7689 -0.0270 0.0450 1.0000 Uiso . . . . . .
H511 H 1.0006 0.6701 -0.1319 0.0531 1.0000 Uiso . . . . . .
H521 H 0.8926 0.5621 -0.1152 0.0512 1.0000 Uiso . . . . . .
H531 H 0.8866 0.5539 0.0093 0.0401 1.0000 Uiso . . . . . .
H551 H 0.9282 0.4901 0.0935 0.0379 1.0000 Uiso . . . . . .
H561 H 0.7995 0.3874 0.1048 0.0450 1.0000 Uiso . . . . . .
H571 H 0.6832 0.4193 0.1893 0.0440 1.0000 Uiso . . . . . .
H581 H 0.6884 0.5506 0.2596 0.0389 1.0000 Uiso . . . . . .
H591 H 0.8147 0.6539 0.2489 0.0278 1.0000 Uiso . . . . . .
H651 H 0.6083 0.1635 0.3631 0.0191 1.0000 Uiso . . . . . .
H671 H 0.4023 0.1482 0.1895 0.0228 1.0000 Uiso . . . . . .
H691 H 0.3177 0.0374 0.3420 0.0260 1.0000 Uiso . . . . . .
H761 H 0.5632 0.0796 0.1154 0.0302 1.0000 Uiso . . . . . .
H781 H 0.8182 0.0013 0.0977 0.0362 1.0000 Uiso . . . . . .
H801 H 0.8107 0.2042 0.2708 0.0188 1.0000 Uiso . . . . . .
H901 H 0.4798 0.3157 0.2492 0.0199 1.0000 Uiso . . . . . .
H921 H 0.4677 0.3496 0.0429 0.0232 1.0000 Uiso . . . . . .
H941 H 0.6400 0.2100 0.0861 0.0199 1.0000 Uiso . . . . . .
H1041 H 0.7930 0.3250 0.2519 0.0210 1.0000 Uiso . . . . . .
H1061 H 0.8431 0.4790 0.4728 0.0332 1.0000 Uiso . . . . . .
H1081 H 0.5853 0.3031 0.3949 0.0258 1.0000 Uiso . . . . . .
F1020 F 0.3981(7) 0.4244(6) 0.2529(3) 0.0475 0.5000 Uani D U . . . .
F1021 F 0.4435(5) 0.4635(4) 0.2284(5) 0.0462 0.5000 Uani D U . . . .
F1010 F 0.2970(4) 0.3570(4) 0.1498(5) 0.0485 0.5000 Uani D U . . . .
F1011 F 0.3192(6) 0.3638(5) 0.2098(6) 0.0481 0.5000 Uani D U . . . .
F1000 F 0.4120(7) 0.4551(4) 0.1516(5) 0.0472 0.5000 Uani D U . . . .
F1001 F 0.3495(7) 0.4099(6) 0.1193(4) 0.0470 0.5000 Uani D U . . . .
F870 F 0.6450(8) -0.1098(4) 0.0283(6) 0.0793 0.5000 Uani D U . . . .
F871 F 0.6756(7) -0.0980(5) 0.0070(6) 0.0857 0.5000 Uani D U . . . .
F860 F 0.6458(8) -0.0306(6) -0.0386(3) 0.0684 0.5000 Uani D U . . . .
F861 F 0.6113(8) -0.0173(5) -0.0328(4) 0.0601 0.5000 Uani D U . . . .
F880 F 0.5230(4) -0.0557(5) 0.0253(5) 0.0528 0.5000 Uani D U . . . .
F881 F 0.5309(5) -0.0752(5) 0.0383(5) 0.0547 0.5000 Uani D U . . . .
F620 F 0.4499(6) 0.0025(3) 0.4249(5) 0.0389 0.5000 Uani D U . . . .
F621 F 0.4871(7) 0.0009(3) 0.4154(4) 0.0346 0.5000 Uani D U . . . .
F630 F 0.4537(6) 0.1232(5) 0.4955(3) 0.0344 0.5000 Uani D U . . . .
F631 F 0.4255(5) 0.0953(6) 0.4857(4) 0.0387 0.5000 Uani D U . . . .
F600 F 0.5915(3) 0.0967(5) 0.4582(4) 0.0201 0.5000 Uani D U . . . .
F601 F 0.5860(3) 0.1173(5) 0.4714(4) 0.0196 0.5000 Uani D U . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.070804(18)
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 . P2 . 2.2824(17) yes
Ir1 . C1 . 1.994(8) yes
Ir1 . P1 . 2.2978(17) yes
Ir1 . P3 . 2.3937(16) yes
P2 . C3 . 1.820(7) yes
P2 . C29 . 1.813(7) yes
P2 . C35 . 1.824(7) yes
C3 . C4 . 1.398(10) yes
C3 . C8 . 1.389(10) yes
C4 . C5 . 1.399(10) yes
C4 . H41 . 0.943 no
C5 . C6 . 1.367(13) yes
C5 . H51 . 0.940 no
C6 . C7 . 1.374(12) yes
C6 . H61 . 0.951 no
C7 . C8 . 1.394(10) yes
C7 . H71 . 0.945 no
C8 . C1 . 1.466(11) yes
C1 . C10 . 1.491(11) yes
C10 . C11 . 1.405(10) yes
C10 . C28 . 1.409(10) yes
C11 . P1 . 1.812(7) yes
C11 . C25 . 1.389(10) yes
P1 . C13 . 1.816(7) yes
P1 . C19 . 1.814(7) yes
C13 . C14 . 1.399(11) yes
C13 . C18 . 1.405(11) yes
C14 . C15 . 1.382(12) yes
C14 . H141 . 0.949 no
C15 . C16 . 1.381(16) yes
C15 . H151 . 0.942 no
C16 . C17 . 1.396(16) yes
C16 . H161 . 0.955 no
C17 . C18 . 1.394(12) yes
C17 . H171 . 0.948 no
C18 . H181 . 0.957 no
C19 . C20 . 1.382(11) yes
C19 . C24 . 1.393(11) yes
C20 . C21 . 1.396(11) yes
C20 . H201 . 0.947 no
C21 . C22 . 1.365(14) yes
C21 . H211 . 0.944 no
C22 . C23 . 1.365(15) yes
C22 . H221 . 0.937 no
C23 . C24 . 1.389(12) yes
C23 . H231 . 0.941 no
C24 . H241 . 0.948 no
C25 . C26 . 1.385(11) yes
C25 . H251 . 0.951 no
C26 . C27 . 1.362(13) yes
C26 . H261 . 0.945 no
C27 . C28 . 1.374(13) yes
C27 . H271 . 0.940 no
C28 . H281 . 0.932 no
C29 . C30 . 1.398(10) yes
C29 . C34 . 1.388(10) yes
C30 . C31 . 1.378(10) yes
C30 . H301 . 0.951 no
C31 . C32 . 1.390(13) yes
C31 . H311 . 0.948 no
C32 . C33 . 1.370(13) yes
C32 . H321 . 0.952 no
C33 . C34 . 1.395(10) yes
C33 . H331 . 0.952 no
C34 . H341 . 0.944 no
C35 . C36 . 1.382(10) yes
C35 . C40 . 1.390(10) yes
C36 . C37 . 1.407(11) yes
C36 . H361 . 0.944 no
C37 . C38 . 1.382(13) yes
C37 . H371 . 0.957 no
C38 . C39 . 1.367(13) yes
C38 . H381 . 0.949 no
C39 . C40 . 1.406(10) yes
C39 . H391 . 0.952 no
C40 . H401 . 0.937 no
P3 . C42 . 1.842(7) yes
P3 . C48 . 1.826(7) yes
P3 . C54 . 1.833(7) yes
C42 . C43 . 1.387(10) yes
C42 . C47 . 1.400(9) yes
C43 . C44 . 1.388(11) yes
C43 . H431 . 0.944 no
C44 . C45 . 1.385(11) yes
C44 . H441 . 0.947 no
C45 . C46 . 1.368(11) yes
C45 . H451 . 0.945 no
C46 . C47 . 1.345(10) yes
C46 . H461 . 0.934 no
C47 . H471 . 0.942 no
C48 . C49 . 1.399(11) yes
C48 . C53 . 1.399(10) yes
C49 . C50 . 1.399(10) yes
C49 . H491 . 0.930 no
C50 . C51 . 1.380(14) yes
C50 . H501 . 0.930 no
C51 . C52 . 1.367(14) yes
C51 . H511 . 0.936 no
C52 . C53 . 1.392(12) yes
C52 . H521 . 0.948 no
C53 . H531 . 0.948 no
C54 . C55 . 1.413(10) yes
C54 . C59 . 1.384(11) yes
C55 . C56 . 1.387(12) yes
C55 . H551 . 0.939 no
C56 . C57 . 1.371(13) yes
C56 . H561 . 0.946 no
C57 . C58 . 1.378(12) yes
C57 . H571 . 0.938 no
C58 . C59 . 1.381(11) yes
C58 . H581 . 0.944 no
C59 . H591 . 0.945 no
C61 . C64 . 1.499(7) yes
C61 . F620 . 1.3481(10) yes
C61 . F621 . 1.3490(10) yes
C61 . F630 . 1.3488(10) yes
C61 . F631 . 1.3480(10) yes
C61 . F600 . 1.3482(10) yes
C61 . F601 . 1.3482(10) yes
C64 . C65 . 1.366(9) yes
C64 . C69 . 1.399(10) yes
C65 . C66 . 1.420(9) yes
C65 . H651 . 0.954 no
C66 . C67 . 1.39(1) yes
C66 . B1 . 1.645(10) yes
C67 . C68 . 1.381(10) yes
C67 . H671 . 0.937 no
C68 . C69 . 1.396(9) yes
C68 . C70 . 1.486(10) yes
C69 . H691 . 0.949 no
C70 . F71 . 1.320(10) yes
C70 . F72 . 1.317(10) yes
C70 . F73 . 1.391(12) yes
B1 . C75 . 1.649(10) yes
B1 . C89 . 1.647(9) yes
B1 . C103 . 1.637(10) yes
C75 . C76 . 1.396(9) yes
C75 . C80 . 1.386(9) yes
C76 . C77 . 1.388(10) yes
C76 . H761 . 0.937 no
C77 . C78 . 1.374(11) yes
C77 . C85 . 1.542(9) yes
C78 . C79 . 1.371(10) yes
C78 . H781 . 0.947 no
C79 . C80 . 1.399(9) yes
C79 . C81 . 1.494(11) yes
C80 . H801 . 0.938 no
C81 . F82 . 1.325(9) yes
C81 . F83 . 1.338(10) yes
C81 . F84 . 1.341(9) yes
C85 . F870 . 1.3375(10) yes
C85 . F871 . 1.3372(10) yes
C85 . F860 . 1.3368(10) yes
C85 . F861 . 1.3378(10) yes
C85 . F880 . 1.3376(10) yes
C85 . F881 . 1.3369(10) yes
C89 . C90 . 1.400(9) yes
C89 . C94 . 1.405(9) yes
C90 . C91 . 1.385(9) yes
C90 . H901 . 0.941 no
C91 . C92 . 1.381(9) yes
C91 . C99 . 1.494(8) yes
C92 . C93 . 1.383(10) yes
C92 . H921 . 0.942 no
C93 . C94 . 1.389(9) yes
C93 . C95 . 1.523(9) yes
C94 . H941 . 0.949 no
C95 . F96 . 1.289(9) yes
C95 . F97 . 1.318(9) yes
C95 . F98 . 1.341(10) yes
C99 . F1020 . 1.3267(10) yes
C99 . F1021 . 1.3273(10) yes
C99 . F1010 . 1.3271(10) yes
C99 . F1011 . 1.3271(10) yes
C99 . F1000 . 1.3269(10) yes
C99 . F1001 . 1.3270(10) yes
C103 . C104 . 1.397(10) yes
C103 . C108 . 1.401(9) yes
C104 . C105 . 1.385(9) yes
C104 . H1041 . 0.931 no
C105 . C106 . 1.409(10) yes
C105 . C113 . 1.483(11) yes
C106 . C107 . 1.349(11) yes
C106 . H1061 . 0.938 no
C107 . C108 . 1.393(10) yes
C107 . C109 . 1.533(11) yes
C108 . H1081 . 0.936 no
C109 . F110 . 1.330(10) yes
C109 . F111 . 1.334(11) yes
C109 . F112 . 1.317(11) yes
C113 . F114 . 1.348(11) yes
C113 . F115 . 1.299(11) yes
C113 . F116 . 1.306(10) yes
F1020 . F1021 . 1.070(11) yes
F1020 . F1011 . 1.351(11) yes
F1021 . F1000 . 1.397(11) yes
F1010 . F1011 . 1.082(11) yes
F1010 . F1001 . 1.365(11) yes
F1000 . F1001 . 1.038(11) 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
P2 . Ir1 . C1 . 82.6(2) yes
P2 . Ir1 . P1 . 164.15(6) yes
C1 . Ir1 . P1 . 82.4(2) yes
P2 . Ir1 . P3 . 98.84(6) yes
C1 . Ir1 . P3 . 178.4(2) yes
P1 . Ir1 . P3 . 96.06(6) yes
Ir1 . P2 . C3 . 100.9(2) yes
Ir1 . P2 . C29 . 118.4(2) yes
C3 . P2 . C29 . 103.5(3) yes
Ir1 . P2 . C35 . 119.1(2) yes
C3 . P2 . C35 . 105.1(3) yes
C29 . P2 . C35 . 107.4(3) yes
P2 . C3 . C4 . 124.7(6) yes
P2 . C3 . C8 . 114.4(5) yes
C4 . C3 . C8 . 120.8(6) yes
C3 . C4 . C5 . 119.3(7) yes
C3 . C4 . H41 . 120.6 no
C5 . C4 . H41 . 120.2 no
C4 . C5 . C6 . 119.9(7) yes
C4 . C5 . H51 . 119.4 no
C6 . C5 . H51 . 120.7 no
C5 . C6 . C7 . 120.5(7) yes
C5 . C6 . H61 . 119.9 no
C7 . C6 . H61 . 119.6 no
C6 . C7 . C8 . 121.4(8) yes
C6 . C7 . H71 . 119.4 no
C8 . C7 . H71 . 119.2 no
C7 . C8 . C3 . 118.0(7) yes
C7 . C8 . C1 . 124.5(7) yes
C3 . C8 . C1 . 117.2(6) yes
C8 . C1 . Ir1 . 120.6(6) yes
C8 . C1 . C10 . 119.3(7) yes
Ir1 . C1 . C10 . 120.0(5) yes
C1 . C10 . C11 . 116.9(6) yes
C1 . C10 . C28 . 125.8(7) yes
C11 . C10 . C28 . 117.3(7) yes
C10 . C11 . P1 . 113.6(5) yes
C10 . C11 . C25 . 121.1(6) yes
P1 . C11 . C25 . 125.2(6) yes
C11 . P1 . Ir1 . 102.5(2) yes
C11 . P1 . C13 . 104.0(3) yes
Ir1 . P1 . C13 . 118.7(2) yes
C11 . P1 . C19 . 104.7(3) yes
Ir1 . P1 . C19 . 116.5(3) yes
C13 . P1 . C19 . 108.5(3) yes
P1 . C13 . C14 . 120.8(6) yes
P1 . C13 . C18 . 120.0(6) yes
C14 . C13 . C18 . 118.5(7) yes
C13 . C14 . C15 . 121.4(8) yes
C13 . C14 . H141 . 118.5 no
C15 . C14 . H141 . 120.1 no
C14 . C15 . C16 . 119.2(9) yes
C14 . C15 . H151 . 120.2 no
C16 . C15 . H151 . 120.6 no
C15 . C16 . C17 . 121.4(8) yes
C15 . C16 . H161 . 118.5 no
C17 . C16 . H161 . 120.0 no
C16 . C17 . C18 . 118.8(9) yes
C16 . C17 . H171 . 120.3 no
C18 . C17 . H171 . 120.9 no
C13 . C18 . C17 . 120.7(9) yes
C13 . C18 . H181 . 119.7 no
C17 . C18 . H181 . 119.6 no
P1 . C19 . C20 . 116.4(5) yes
P1 . C19 . C24 . 124.2(6) yes
C20 . C19 . C24 . 119.4(7) yes
C19 . C20 . C21 . 120.2(8) yes
C19 . C20 . H201 . 120.1 no
C21 . C20 . H201 . 119.8 no
C20 . C21 . C22 . 119.7(9) yes
C20 . C21 . H211 . 120.6 no
C22 . C21 . H211 . 119.7 no
C21 . C22 . C23 . 120.9(8) yes
C21 . C22 . H221 . 119.9 no
C23 . C22 . H221 . 119.3 no
C22 . C23 . C24 . 120.3(8) yes
C22 . C23 . H231 . 120.8 no
C24 . C23 . H231 . 118.9 no
C19 . C24 . C23 . 119.6(9) yes
C19 . C24 . H241 . 120.0 no
C23 . C24 . H241 . 120.3 no
C11 . C25 . C26 . 119.9(7) yes
C11 . C25 . H251 . 119.9 no
C26 . C25 . H251 . 120.2 no
C25 . C26 . C27 . 119.1(7) yes
C25 . C26 . H261 . 120.0 no
C27 . C26 . H261 . 120.9 no
C26 . C27 . C28 . 122.2(7) yes
C26 . C27 . H271 . 120.2 no
C28 . C27 . H271 . 117.5 no
C10 . C28 . C27 . 120.0(8) yes
C10 . C28 . H281 . 120.0 no
C27 . C28 . H281 . 120.0 no
P2 . C29 . C30 . 116.6(5) yes
P2 . C29 . C34 . 124.6(5) yes
C30 . C29 . C34 . 118.8(6) yes
C29 . C30 . C31 . 120.7(7) yes
C29 . C30 . H301 . 118.7 no
C31 . C30 . H301 . 120.6 no
C30 . C31 . C32 . 120.3(7) yes
C30 . C31 . H311 . 119.8 no
C32 . C31 . H311 . 119.9 no
C31 . C32 . C33 . 119.3(7) yes
C31 . C32 . H321 . 120.8 no
C33 . C32 . H321 . 119.9 no
C32 . C33 . C34 . 121.1(8) yes
C32 . C33 . H331 . 118.7 no
C34 . C33 . H331 . 120.2 no
C33 . C34 . C29 . 119.8(7) yes
C33 . C34 . H341 . 120.8 no
C29 . C34 . H341 . 119.5 no
P2 . C35 . C36 . 119.1(5) yes
P2 . C35 . C40 . 120.7(5) yes
C36 . C35 . C40 . 120.1(7) yes
C35 . C36 . C37 . 120.0(8) yes
C35 . C36 . H361 . 119.9 no
C37 . C36 . H361 . 120.1 no
C36 . C37 . C38 . 119.3(8) yes
C36 . C37 . H371 . 119.5 no
C38 . C37 . H371 . 121.3 no
C37 . C38 . C39 . 121.1(8) yes
C37 . C38 . H381 . 119.7 no
C39 . C38 . H381 . 119.1 no
C38 . C39 . C40 . 120.0(8) yes
C38 . C39 . H391 . 121.1 no
C40 . C39 . H391 . 118.9 no
C39 . C40 . C35 . 119.5(7) yes
C39 . C40 . H401 . 120.6 no
C35 . C40 . H401 . 119.9 no
Ir1 . P3 . C42 . 120.2(2) yes
Ir1 . P3 . C48 . 111.8(2) yes
C42 . P3 . C48 . 103.6(3) yes
Ir1 . P3 . C54 . 110.4(2) yes
C42 . P3 . C54 . 101.2(3) yes
C48 . P3 . C54 . 108.8(3) yes
P3 . C42 . C43 . 123.3(5) yes
P3 . C42 . C47 . 118.6(5) yes
C43 . C42 . C47 . 118.0(6) yes
C42 . C43 . C44 . 119.5(7) yes
C42 . C43 . H431 . 120.3 no
C44 . C43 . H431 . 120.2 no
C43 . C44 . C45 . 120.6(7) yes
C43 . C44 . H441 . 119.6 no
C45 . C44 . H441 . 119.7 no
C44 . C45 . C46 . 119.5(7) yes
C44 . C45 . H451 . 120.3 no
C46 . C45 . H451 . 120.2 no
C45 . C46 . C47 . 120.2(7) yes
C45 . C46 . H461 . 119.3 no
C47 . C46 . H461 . 120.5 no
C42 . C47 . C46 . 122.1(6) yes
C42 . C47 . H471 . 120.0 no
C46 . C47 . H471 . 118.0 no
P3 . C48 . C49 . 116.0(5) yes
P3 . C48 . C53 . 124.2(6) yes
C49 . C48 . C53 . 119.7(7) yes
C48 . C49 . C50 . 119.1(8) yes
C48 . C49 . H491 . 121.2 no
C50 . C49 . H491 . 119.7 no
C49 . C50 . C51 . 120.5(8) yes
C49 . C50 . H501 . 119.7 no
C51 . C50 . H501 . 119.8 no
C50 . C51 . C52 . 120.3(8) yes
C50 . C51 . H511 . 119.3 no
C52 . C51 . H511 . 120.4 no
C51 . C52 . C53 . 120.6(8) yes
C51 . C52 . H521 . 119.8 no
C53 . C52 . H521 . 119.6 no
C48 . C53 . C52 . 119.7(8) yes
C48 . C53 . H531 . 119.8 no
C52 . C53 . H531 . 120.5 no
P3 . C54 . C55 . 121.2(6) yes
P3 . C54 . C59 . 119.1(5) yes
C55 . C54 . C59 . 119.4(7) yes
C54 . C55 . C56 . 119.2(8) yes
C54 . C55 . H551 . 119.6 no
C56 . C55 . H551 . 121.2 no
C55 . C56 . C57 . 120.4(7) yes
C55 . C56 . H561 . 120.1 no
C57 . C56 . H561 . 119.5 no
C56 . C57 . C58 . 120.6(7) yes
C56 . C57 . H571 . 120.4 no
C58 . C57 . H571 . 119.0 no
C57 . C58 . C59 . 120.1(8) yes
C57 . C58 . H581 . 119.7 no
C59 . C58 . H581 . 120.1 no
C54 . C59 . C58 . 120.3(7) yes
C54 . C59 . H591 . 119.5 no
C58 . C59 . H591 . 120.2 no
C64 . C61 . F620 . 112.8(5) yes
C64 . C61 . F621 . 110.8(5) yes
F620 . C61 . F621 . 23.5(6) yes
C64 . C61 . F630 . 111.8(5) yes
F620 . C61 . F630 . 105.4(5) yes
F621 . C61 . F630 . 124.6(6) yes
C64 . C61 . F631 . 113.7(5) yes
F620 . C61 . F631 . 84.3(6) yes
F621 . C61 . F631 . 105.8(5) yes
F630 . C61 . F631 . 22.9(5) yes
C64 . C61 . F600 . 112.9(5) yes
F620 . C61 . F600 . 108.8(5) yes
F621 . C61 . F600 . 89.5(5) yes
F630 . C61 . F600 . 104.7(5) yes
F631 . C61 . F600 . 120.9(6) yes
C64 . C61 . F601 . 112.8(5) yes
F620 . C61 . F601 . 121.5(6) yes
F621 . C61 . F601 . 104.8(5) yes
F630 . C61 . F601 . 89.5(5) yes
F631 . C61 . F601 . 108.4(5) yes
F600 . C61 . F601 . 17.1(6) yes
C61 . C64 . C65 . 121.7(6) yes
C61 . C64 . C69 . 117.0(5) yes
C65 . C64 . C69 . 121.3(6) yes
C64 . C65 . C66 . 122.3(6) yes
C64 . C65 . H651 . 119.4 no
C66 . C65 . H651 . 118.3 no
C65 . C66 . C67 . 115.3(6) yes
C65 . C66 . B1 . 119.3(6) yes
C67 . C66 . B1 . 125.2(6) yes
C66 . C67 . C68 . 123.0(6) yes
C66 . C67 . H671 . 118.4 no
C68 . C67 . H671 . 118.6 no
C67 . C68 . C69 . 120.8(6) yes
C67 . C68 . C70 . 121.3(6) yes
C69 . C68 . C70 . 117.9(6) yes
C64 . C69 . C68 . 117.2(6) yes
C64 . C69 . H691 . 122.1 no
C68 . C69 . H691 . 120.7 no
C68 . C70 . F71 . 113.3(7) yes
C68 . C70 . F72 . 115.1(7) yes
F71 . C70 . F72 . 108.4(8) yes
C68 . C70 . F73 . 110.8(8) yes
F71 . C70 . F73 . 105.0(7) yes
F72 . C70 . F73 . 103.4(7) yes
C66 . B1 . C75 . 104.9(5) yes
C66 . B1 . C89 . 110.5(5) yes
C75 . B1 . C89 . 110.4(5) yes
C66 . B1 . C103 . 112.4(5) yes
C75 . B1 . C103 . 112.8(6) yes
C89 . B1 . C103 . 105.9(5) yes
B1 . C75 . C76 . 119.2(6) yes
B1 . C75 . C80 . 124.9(6) yes
C76 . C75 . C80 . 115.8(6) yes
C75 . C76 . C77 . 121.9(7) yes
C75 . C76 . H761 . 120.0 no
C77 . C76 . H761 . 118.2 no
C76 . C77 . C78 . 121.4(7) yes
C76 . C77 . C85 . 117.5(7) yes
C78 . C77 . C85 . 121.0(6) yes
C77 . C78 . C79 . 117.8(7) yes
C77 . C78 . H781 . 121.4 no
C79 . C78 . H781 . 120.8 no
C78 . C79 . C80 . 121.1(7) yes
C78 . C79 . C81 . 121.9(6) yes
C80 . C79 . C81 . 117.0(6) yes
C79 . C80 . C75 . 122.0(6) yes
C79 . C80 . H801 . 119.1 no
C75 . C80 . H801 . 118.9 no
C79 . C81 . F82 . 113.5(7) yes
C79 . C81 . F83 . 112.6(7) yes
F82 . C81 . F83 . 106.0(7) yes
C79 . C81 . F84 . 112.9(6) yes
F82 . C81 . F84 . 107.4(7) yes
F83 . C81 . F84 . 103.7(7) yes
C77 . C85 . F870 . 112.5(5) yes
C77 . C85 . F871 . 111.3(5) yes
F870 . C85 . F871 . 27.6(8) yes
C77 . C85 . F860 . 109.3(6) yes
F870 . C85 . F860 . 108.9(6) yes
F871 . C85 . F860 . 84.2(7) yes
C77 . C85 . F861 . 107.7(5) yes
F870 . C85 . F861 . 128.6(7) yes
F871 . C85 . F861 . 107.3(6) yes
F860 . C85 . F861 . 24.8(7) yes
C77 . C85 . F880 . 114.2(6) yes
F870 . C85 . F880 . 104.4(5) yes
F871 . C85 . F880 . 125.2(7) yes
F860 . C85 . F880 . 107.2(6) yes
F861 . C85 . F880 . 86.3(7) yes
C77 . C85 . F881 . 115.1(6) yes
F870 . C85 . F881 . 84.4(7) yes
F871 . C85 . F881 . 108.7(6) yes
F860 . C85 . F881 . 123.8(7) yes
F861 . C85 . F881 . 106.3(5) yes
F880 . C85 . F881 . 22.2(6) yes
B1 . C89 . C90 . 120.0(5) yes
B1 . C89 . C94 . 124.2(6) yes
C90 . C89 . C94 . 115.5(6) yes
C89 . C90 . C91 . 122.7(6) yes
C89 . C90 . H901 . 118.5 no
C91 . C90 . H901 . 118.8 no
C90 . C91 . C92 . 120.6(6) yes
C90 . C91 . C99 . 120.4(6) yes
C92 . C91 . C99 . 119.0(6) yes
C91 . C92 . C93 . 118.2(6) yes
C91 . C92 . H921 . 121.3 no
C93 . C92 . H921 . 120.5 no
C92 . C93 . C94 . 121.1(6) yes
C92 . C93 . C95 . 119.1(6) yes
C94 . C93 . C95 . 119.8(6) yes
C89 . C94 . C93 . 121.8(6) yes
C89 . C94 . H941 . 119.4 no
C93 . C94 . H941 . 118.8 no
C93 . C95 . F96 . 113.8(6) yes
C93 . C95 . F97 . 112.3(6) yes
F96 . C95 . F97 . 109.0(7) yes
C93 . C95 . F98 . 110.6(7) yes
F96 . C95 . F98 . 106.3(7) yes
F97 . C95 . F98 . 104.3(7) yes
C91 . C99 . F1020 . 114.4(5) yes
C91 . C99 . F1021 . 111.5(5) yes
F1020 . C99 . F1021 . 47.6(5) yes
C91 . C99 . F1010 . 113.0(5) yes
F1020 . C99 . F1010 . 105.1(5) yes
F1021 . C99 . F1010 . 134.9(5) yes
C91 . C99 . F1011 . 113.1(5) yes
F1020 . C99 . F1011 . 61.2(5) yes
F1021 . C99 . F1011 . 106.1(5) yes
F1010 . C99 . F1011 . 48.1(5) yes
C91 . C99 . F1000 . 113.0(5) yes
F1020 . C99 . F1000 . 105.8(5) yes
F1021 . C99 . F1000 . 63.5(5) yes
F1010 . C99 . F1000 . 104.7(5) yes
F1011 . C99 . F1000 . 133.1(5) yes
C91 . C99 . F1001 . 113.9(5) yes
F1020 . C99 . F1001 . 131.0(5) yes
F1021 . C99 . F1001 . 105.9(5) yes
F1010 . C99 . F1001 . 61.9(5) yes
F1011 . C99 . F1001 . 105.7(5) yes
F1000 . C99 . F1001 . 46.1(5) yes
B1 . C103 . C104 . 120.0(6) yes
B1 . C103 . C108 . 123.4(6) yes
C104 . C103 . C108 . 116.6(6) yes
C103 . C104 . C105 . 122.4(6) yes
C103 . C104 . H1041 . 119.8 no
C105 . C104 . H1041 . 117.8 no
C104 . C105 . C106 . 120.0(7) yes
C104 . C105 . C113 . 121.3(7) yes
C106 . C105 . C113 . 118.8(7) yes
C105 . C106 . C107 . 117.6(6) yes
C105 . C106 . H1061 . 120.2 no
C107 . C106 . H1061 . 122.2 no
C106 . C107 . C108 . 123.3(7) yes
C106 . C107 . C109 . 120.1(7) yes
C108 . C107 . C109 . 116.6(7) yes
C103 . C108 . C107 . 120.1(7) yes
C103 . C108 . H1081 . 119.3 no
C107 . C108 . H1081 . 120.6 no
C107 . C109 . F110 . 112.5(8) yes
C107 . C109 . F111 . 112.2(7) yes
F110 . C109 . F111 . 105.8(7) yes
C107 . C109 . F112 . 111.9(7) yes
F110 . C109 . F112 . 107.2(8) yes
F111 . C109 . F112 . 106.8(9) yes
C105 . C113 . F114 . 111.5(8) yes
C105 . C113 . F115 . 113.7(7) yes
F114 . C113 . F115 . 103.7(8) yes
C105 . C113 . F116 . 115.0(7) yes
F114 . C113 . F116 . 102.8(7) yes
F115 . C113 . F116 . 109.1(9) yes
C99 . F1020 . F1021 . 66.2(3) yes
C99 . F1020 . F1011 . 59.4(3) yes
F1021 . F1020 . F1011 . 121.9(4) yes
C99 . F1021 . F1020 . 66.2(3) yes
C99 . F1021 . F1000 . 58.2(3) yes
F1020 . F1021 . F1000 . 117.5(4) yes
C99 . F1010 . F1011 . 65.9(3) yes
C99 . F1010 . F1001 . 59.1(3) yes
F1011 . F1010 . F1001 . 119.2(4) yes
F1020 . F1011 . C99 . 59.4(3) yes
F1020 . F1011 . F1010 . 119.5(4) yes
C99 . F1011 . F1010 . 65.9(3) yes
F1021 . F1000 . C99 . 58.3(3) yes
F1021 . F1000 . F1001 . 120.2(4) yes
C99 . F1000 . F1001 . 67.0(3) yes
F1010 . F1001 . C99 . 59.1(3) yes
F1010 . F1001 . F1000 . 121.4(4) yes
C99 . F1001 . F1000 . 67.0(3) 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
C18 . H181 . C53 . 140 0.96 2.56 3.343(12) yes
C80 . H801 . C104 . 121 0.94 2.55 3.131(12) yes



# 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
-1 4 0 x .
-1 4 1 x .
# looking for PLATON_SQD.SQF 

# SQUEEZE RESULTS (Version = 110917) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.500 533 119 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
'The void volume is sufficient for a maximum of ca. 26 atoms. No solvent molecules could be modelled in this space, and the elemental analysis for compound 3 showed no evidence of solvate molecules.'
# end of PLATON_SQD.SQF 
####################################################################### 
# 
# 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_Compound2
_database_code_depnum_ccdc_archive 'CCDC 1568120'
_audit_update_record             
;
2017-10-23 deposited with the CCDC.
2017-10-24 downloaded from the CCDC.
;
_audit_creation_date             2017-10-18
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title CCDC_1568120_Compound_2
_chemical_name_systematic        .
_chemical_melting_point          .

_cell_length_a                   32.741(2)
_cell_length_b                   18.6304(11)
_cell_length_c                   9.7858(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5969.1(6)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'F d d 2 '
_symmetry_space_group_name_Hall  'F 2 -2d'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,y+1/2,z+1/2
x+1/2,y,z+1/2
x+1/2,y+1/2,z
-x+1/4,y+1/4,z+1/4
-x+1/4,y+3/4,z+3/4
-x+3/4,y+1/4,z+3/4
-x+3/4,y+3/4,z+1/4
x+1/4,-y+1/4,z+1/4
x+1/4,-y+3/4,z+3/4
x+3/4,-y+1/4,z+3/4
x+3/4,-y+3/4,z+1/4
-x+1/2,-y,z+1/2
-x+1/2,-y+1/2,z+1
-x+1,-y,z+1
-x+1,-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 0.0033 0.0016 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'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ir -1.4442 7.9887 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'
P 0.1023 0.0942 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'


_cell_formula_units_Z            8

# Given Formula = C37 H28 Cl1 Ir1 P2 
# Dc =      1.70 Fooo =   2992.00 Mu =     46.96 M =    381.12
# Found Formula = C37 H28 Cl1 Ir1 P2 
# Dc =      1.70 FOOO =   2992.00 Mu =     46.96 M =    381.12

_chemical_formula_sum            'C37 H28 Cl1 Ir1 P2'
_chemical_formula_moiety         'C37 H28 Cl1 Ir1 P2'
_chemical_compound_source        .
_chemical_formula_weight         762.25

_cell_measurement_reflns_used    27124
_cell_measurement_theta_min      2.432
_cell_measurement_theta_max      26.463
_cell_measurement_temperature    100

_exptl_crystal_description       cube
_exptl_crystal_colour            green
_exptl_crystal_size_min          0.087
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_max          0.135

_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2992
_exptl_absorpt_coefficient_mu    4.696

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6326
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Bruker SADABS'
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_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            27124
_reflns_number_total             3018
_diffrn_reflns_av_R_equivalents  0.035
# Number of reflections without Friedels Law is 3018 
# Number of reflections with Friedels Law is 1633 
# Theoretical number of reflections is about 1541 


_diffrn_reflns_theta_min         2.432
_diffrn_reflns_theta_max         26.463
_diffrn_measured_fraction_theta_max 0.996

_diffrn_reflns_theta_full        26.463
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_reflns_limit_h_min              0
_reflns_limit_h_max              40
_reflns_limit_k_min              0
_reflns_limit_k_max              23
_reflns_limit_l_min              -12
_reflns_limit_l_max              11

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

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

_refine_diff_density_min         -0.46
_refine_diff_density_max         0.38


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


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         3007
_refine_ls_number_restraints     214
_refine_ls_number_parameters     187
_oxford_refine_ls_R_factor_ref   0.0264
_refine_ls_wR_factor_ref         0.0678
_refine_ls_goodness_of_fit_ref   1.0037
_refine_ls_shift/su_max          0.0023450
_refine_ls_shift/su_mean         0.0001074


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        3007
_refine_ls_R_factor_all          0.0264
_refine_ls_wR_factor_all         0.0678

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                2818
_refine_ls_R_factor_gt           0.0250
_refine_ls_wR_factor_gt          0.0664

_refine_ls_abs_structure_Flack   0.036(4)
_refine_ls_abs_structure_details 'Flack (1983), 1385 Friedel-pairs'
# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration unk


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² +21.90P] 
 ,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 0.5000 0.5000 0.43803(10) 0.0163 1.0000 Uani S T . . . .
Cl1 Cl 0.5000 0.5000 0.1976(3) 0.0502 1.0000 Uani S TU . . . .
P1 P 0.55614(3) 0.42814(6) 0.46654(15) 0.0181 1.0000 Uani . . . . . .
C1 C 0.5000 0.5000 0.6327(14) 0.0339 1.0000 Uani S TU . . . .
C2 C 0.58377(19) 0.4914(3) 0.9090(6) 0.0362 1.0000 Uani . . . . . .
H2 H 0.5884 0.5065 0.9997 0.0400 1.0000 Uiso . . . . . .
C3 C 0.52697(17) 0.2264(3) 0.6009(7) 0.0364 1.0000 Uani . . . . . .
H3 H 0.5199 0.2049 0.6852 0.0420 1.0000 Uiso . . . . . .
C7 C 0.61348(15) 0.4554(3) 0.8390(6) 0.0298 1.0000 Uani . . . . . .
H7 H 0.6388 0.4450 0.8816 0.0350 1.0000 Uiso . . . . . .
C10 C 0.63281(14) 0.3863(2) 0.3590(5) 0.0262 1.0000 Uani . . . . . .
H10 H 0.6287 0.3412 0.4011 0.0310 1.0000 Uiso . . . . . .
C11 C 0.60923(17) 0.5053(3) 0.3046(6) 0.0289 1.0000 Uani . . . . . .
H11 H 0.5885 0.5410 0.3077 0.0330 1.0000 Uiso . . . . . .
C13 C 0.64530(16) 0.5192(3) 0.2355(6) 0.0338 1.0000 Uani . . . . . .
H13 H 0.6498 0.5646 0.1935 0.0400 1.0000 Uiso . . . . . .
C15 C 0.54599(19) 0.5065(2) 0.8471(6) 0.0281 1.0000 Uani . . . . . .
H15 H 0.5257 0.5320 0.8959 0.0330 1.0000 Uiso . . . . . .
C17 C 0.52776(16) 0.1858(3) 0.4846(7) 0.0395 1.0000 Uani . . . . . .
H17 H 0.5208 0.1366 0.4883 0.0470 1.0000 Uiso . . . . . .
C25 C 0.53817(13) 0.4847(2) 0.7126(5) 0.0189 1.0000 Uani . . . . . .
C28 C 0.54801(15) 0.2899(3) 0.3555(6) 0.0309 1.0000 Uani . . . . . .
H28 H 0.5551 0.3111 0.2698 0.0370 1.0000 Uiso . . . . . .
C29 C 0.54715(11) 0.3310(2) 0.4742(5) 0.0216 1.0000 Uani . . . . . .
C30 C 0.53672(15) 0.2994(3) 0.5966(6) 0.0279 1.0000 Uani . . . . . .
H30 H 0.5362 0.3270 0.6776 0.0320 1.0000 Uiso . . . . . .
C32 C 0.53836(17) 0.2166(3) 0.3622(7) 0.0391 1.0000 Uani . . . . . .
H32 H 0.5395 0.1884 0.2817 0.0460 1.0000 Uiso . . . . . .
C47 C 0.67517(13) 0.4658(3) 0.2275(6) 0.0324 1.0000 Uani . . . . . .
H47 H 0.6999 0.4746 0.1797 0.0380 1.0000 Uiso . . . . . .
C51 C 0.60269(13) 0.4395(2) 0.3673(5) 0.0224 1.0000 Uani . . . . . .
C52 C 0.66867(14) 0.4001(3) 0.2884(6) 0.0307 1.0000 Uani . . . . . .
H52 H 0.6889 0.3638 0.2816 0.0360 1.0000 Uiso . . . . . .
C65 C 0.60682(12) 0.4338(2) 0.7045(6) 0.0253 1.0000 Uani . . . . . .
H65 H 0.6277 0.4090 0.6563 0.0300 1.0000 Uiso . . . . . .
C85 C 0.56973(13) 0.4494(2) 0.6420(4) 0.0189 1.0000 Uani . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.027131(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 . P1 15_564 2.2909(10) yes
Ir1 . Cl1 . 2.353(3) yes
Ir1 . P1 . 2.2909(10) yes
Ir1 . C1 . 1.905(14) yes
P1 . C29 . 1.834(4) yes
P1 . C51 . 1.820(4) yes
P1 . C85 . 1.818(5) yes
C1 . C25 15_564 1.501(9) yes
C1 . C25 . 1.501(9) yes
C2 . H2 . 0.943 no
C2 . C7 . 1.366(8) yes
C2 . C15 . 1.405(8) yes
C3 . H3 . 0.946 no
C3 . C17 . 1.368(9) yes
C3 . C30 . 1.397(7) yes
C7 . H7 . 0.948 no
C7 . C65 . 1.394(8) yes
C10 . H10 . 0.945 no
C10 . C51 . 1.401(6) yes
C10 . C52 . 1.387(7) yes
C11 . H11 . 0.950 no
C11 . C13 . 1.385(8) yes
C11 . C51 . 1.388(7) yes
C13 . H13 . 0.953 no
C13 . C47 . 1.397(8) yes
C15 . H15 . 0.946 no
C15 . C25 . 1.401(7) yes
C17 . H17 . 0.945 no
C17 . C32 . 1.373(10) yes
C25 . C85 . 1.406(6) yes
C28 . H28 . 0.955 no
C28 . C29 . 1.392(7) yes
C28 . C32 . 1.403(9) yes
C29 . C30 . 1.378(7) yes
C30 . H30 . 0.945 no
C32 . H32 . 0.948 no
C47 . H47 . 0.949 no
C47 . C52 . 1.378(8) yes
C52 . H52 . 0.948 no
C65 . H65 . 0.950 no
C65 . C85 . 1.390(6) 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
P1 15_564 Ir1 . Cl1 . 96.99(3) yes
P1 15_564 Ir1 . P1 . 166.01(7) yes
Cl1 . Ir1 . P1 . 96.99(3) yes
P1 15_564 Ir1 . C1 . 83.01(3) yes
Cl1 . Ir1 . C1 . 179.994 yes
P1 . Ir1 . C1 . 83.01(3) yes
Ir1 . P1 . C29 . 116.91(13) yes
Ir1 . P1 . C51 . 122.61(15) yes
C29 . P1 . C51 . 105.7(2) yes
Ir1 . P1 . C85 . 100.61(14) yes
C29 . P1 . C85 . 102.5(2) yes
C51 . P1 . C85 . 105.9(2) yes
C25 15_564 C1 . Ir1 . 121.4(5) yes
C25 15_564 C1 . C25 . 117.3(10) yes
Ir1 . C1 . C25 . 121.4(5) yes
H2 . C2 . C7 . 120.2 no
H2 . C2 . C15 . 119.2 no
C7 . C2 . C15 . 120.6(5) yes
H3 . C3 . C17 . 119.7 no
H3 . C3 . C30 . 119.7 no
C17 . C3 . C30 . 120.6(5) yes
C2 . C7 . H7 . 120.2 no
C2 . C7 . C65 . 120.3(5) yes
H7 . C7 . C65 . 119.5 no
H10 . C10 . C51 . 120.3 no
H10 . C10 . C52 . 120.2 no
C51 . C10 . C52 . 119.6(4) yes
H11 . C11 . C13 . 119.7 no
H11 . C11 . C51 . 119.6 no
C13 . C11 . C51 . 120.8(5) yes
C11 . C13 . H13 . 120.5 no
C11 . C13 . C47 . 119.5(5) yes
H13 . C13 . C47 . 120.0 no
C2 . C15 . H15 . 120.1 no
C2 . C15 . C25 . 120.5(5) yes
H15 . C15 . C25 . 119.4 no
C3 . C17 . H17 . 120.0 no
C3 . C17 . C32 . 119.9(5) yes
H17 . C17 . C32 . 120.1 no
C1 . C25 . C15 . 125.9(6) yes
C1 . C25 . C85 . 116.4(6) yes
C15 . C25 . C85 . 117.5(4) yes
H28 . C28 . C29 . 120.6 no
H28 . C28 . C32 . 119.9 no
C29 . C28 . C32 . 119.5(5) yes
P1 . C29 . C28 . 120.4(4) yes
P1 . C29 . C30 . 119.8(4) yes
C28 . C29 . C30 . 119.6(4) yes
C3 . C30 . C29 . 120.0(5) yes
C3 . C30 . H30 . 120.0 no
C29 . C30 . H30 . 120.0 no
C28 . C32 . C17 . 120.4(5) yes
C28 . C32 . H32 . 119.5 no
C17 . C32 . H32 . 120.2 no
C13 . C47 . H47 . 120.1 no
C13 . C47 . C52 . 120.0(4) yes
H47 . C47 . C52 . 119.9 no
P1 . C51 . C10 . 122.5(4) yes
P1 . C51 . C11 . 117.9(4) yes
C10 . C51 . C11 . 119.4(4) yes
C10 . C52 . C47 . 120.7(4) yes
C10 . C52 . H52 . 119.6 no
C47 . C52 . H52 . 119.7 no
C7 . C65 . H65 . 119.8 no
C7 . C65 . C85 . 119.4(4) yes
H65 . C65 . C85 . 120.8 no
P1 . C85 . C25 . 112.7(3) yes
P1 . C85 . C65 . 125.7(4) yes
C25 . C85 . C65 . 121.6(4) yes


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 20/10/17 at 12:56:19
#
#LIST     12                                                                    
BLOCK SCALE X'S  U'S 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 20/10/17 at 12:56:19
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
REM   SHIFTLIMIT   START (DO NOT REMOVE THIS LINE) 
LIMIT      0.01000000 U[ISO] 
LIMIT      0.01000000 X 
LIMIT      0.01000000 Y 
LIMIT      0.01000000 Z 
LIMIT      0.01000000 U[11] 
LIMIT      0.01000000 U[22] 
LIMIT      0.01000000 U[33] 
LIMIT      0.01000000 U[12] 
LIMIT      0.01000000 U[13] 
LIMIT      0.01000000 U[23] 
LIMIT      0.01000000 OCC 
REM   SHIFTLIMIT   END (DO NOT REMOVE THIS LINE) 
U(IJ)'S  0.0, 0.010000 = CL(1) TO C(1) 
VIBRATION 0.0, 0.020000 = CL(1) TO C(1) 
END                                                                             
;
####################################################################### 
# 
# 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_IntermediateVII
_database_code_depnum_ccdc_archive 'CCDC 1568124'
_audit_update_record             
;
2017-10-20 deposited with the CCDC.
2017-10-24 downloaded from the CCDC.
;
_audit_creation_date             2017-05-18
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title CCDC_1568124_Intermediate_VII
_chemical_name_systematic        .
_chemical_melting_point          .

_cell_length_a                   10.5803(9)
_cell_length_b                   13.0617(14)
_cell_length_c                   15.0671(17)
_cell_angle_alpha                90.099(3)
_cell_angle_beta                 99.829(3)
_cell_angle_gamma                112.011(4)
_cell_volume                     1897.2(2)

_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 0.0033 0.0016 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'
O 0.0106 0.0060 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'
P 0.1023 0.0942 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'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ir -1.4442 7.9887 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

# Given Formula = C46 H43 Cl2 Ir1 O1 P2 
# Dc =      1.64 Fooo =    936.00 Mu =     37.81 M =    936.92
# Found Formula = C46 H43 Cl2 Ir1 O1 P2 
# Dc =      1.64 FOOO =    936.00 Mu =     37.81 M =    936.92

_chemical_formula_sum            'C46 H43 Cl2 Ir1 O1 P2'
_chemical_formula_moiety         'C46 H43 Cl2 Ir1 O1 P2'
_chemical_compound_source        .
_chemical_formula_weight         936.92


_cell_measurement_reflns_used    38158
_cell_measurement_theta_min      2.098
_cell_measurement_theta_max      27.546
_cell_measurement_temperature    100

_exptl_crystal_description       cube
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.120
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_max          0.215

_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             936
_exptl_absorpt_coefficient_mu    3.781

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6438
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_process_details   'Bruker SADABS'
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_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            38158
_reflns_number_total             8740
_diffrn_reflns_av_R_equivalents  0.051
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 8740 
# Theoretical number of reflections is about 17515  


_diffrn_reflns_theta_min         2.098
_diffrn_reflns_theta_max         27.546
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        27.546
_diffrn_measured_fraction_theta_full 0.998


_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       -19
_diffrn_reflns_limit_l_max       19
_reflns_limit_h_min              -13
_reflns_limit_h_max              13
_reflns_limit_k_min              -16
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              19

_oxford_diffrn_Wilson_B_factor   0.67
_oxford_diffrn_Wilson_scale      6.13

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

_refine_diff_density_min         -1.55
_refine_diff_density_max         2.66


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


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         8714
_refine_ls_number_restraints     0
_refine_ls_number_parameters     469
_oxford_refine_ls_R_factor_ref   0.0395
_refine_ls_wR_factor_ref         0.0788
_refine_ls_goodness_of_fit_ref   1.0900
_refine_ls_shift/su_max          0.0008649
_refine_ls_shift/su_mean         0.0000112


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        8714
_refine_ls_R_factor_all          0.0395
_refine_ls_wR_factor_all         0.0788

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7867
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_gt          0.0762

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.00P)² +16.18P] 
 ,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 0.113036(18) 0.252284(15) 0.344052(12) 0.0073 1.0000 Uani . . . . . .
P2 P 0.08097(11) 0.13467(9) 0.21358(8) 0.0080 1.0000 Uani . . . . . .
C3 C -0.0808(4) 0.1223(4) 0.1401(3) 0.0091 1.0000 Uani . . . . . .
C4 C -0.1154(4) 0.2164(4) 0.1285(3) 0.0093 1.0000 Uani . . . . . .
C5 C -0.2374(5) 0.2056(4) 0.0701(3) 0.0118 1.0000 Uani . . . . . .
C6 C -0.3264(5) 0.1050(4) 0.0251(3) 0.0141 1.0000 Uani . . . . . .
C7 C -0.2954(5) 0.0111(4) 0.0388(3) 0.0151 1.0000 Uani . . . . . .
C8 C -0.1733(5) 0.0205(4) 0.0956(3) 0.0130 1.0000 Uani . . . . . .
C1 C -0.0215(4) 0.3313(4) 0.1735(3) 0.0093 1.0000 Uani . . . . . .
O1 O 0.1015(3) 0.3401(2) 0.2300(2) 0.0095 1.0000 Uani . . . . . .
C11 C -0.1084(4) 0.3793(4) 0.2176(3) 0.0088 1.0000 Uani . . . . . .
C12 C -0.1591(4) 0.3390(4) 0.2965(3) 0.0093 1.0000 Uani . . . . . .
P1 P -0.11185(11) 0.23168(9) 0.35523(7) 0.0077 1.0000 Uani . . . . . .
C14 C -0.2597(4) 0.1035(4) 0.3104(3) 0.0094 1.0000 Uani . . . . . .
C15 C -0.3790(5) 0.1014(4) 0.2537(3) 0.0133 1.0000 Uani . . . . . .
C16 C -0.4874(5) 0.0017(4) 0.2226(3) 0.0171 1.0000 Uani . . . . . .
C17 C -0.4787(5) -0.0976(4) 0.2486(3) 0.0175 1.0000 Uani . . . . . .
C18 C -0.3609(5) -0.0963(4) 0.3061(4) 0.0178 1.0000 Uani . . . . . .
C19 C -0.2526(5) 0.0036(4) 0.3377(3) 0.0151 1.0000 Uani . . . . . .
C20 C -0.1531(5) 0.2512(4) 0.4665(3) 0.0103 1.0000 Uani . . . . . .
C21 C -0.2704(5) 0.1799(4) 0.4965(3) 0.0160 1.0000 Uani . . . . . .
C22 C -0.3060(5) 0.2083(5) 0.5745(3) 0.0216 1.0000 Uani . . . . . .
C23 C -0.2258(5) 0.3078(5) 0.6242(3) 0.0197 1.0000 Uani . . . . . .
C24 C -0.1067(5) 0.3789(4) 0.5964(3) 0.0159 1.0000 Uani . . . . . .
C25 C -0.0695(5) 0.3503(4) 0.5186(3) 0.0137 1.0000 Uani . . . . . .
C26 C -0.2439(5) 0.3839(4) 0.3299(3) 0.0128 1.0000 Uani . . . . . .
C27 C -0.2804(5) 0.4654(4) 0.2870(3) 0.0129 1.0000 Uani . . . . . .
C28 C -0.2279(5) 0.5063(4) 0.2103(3) 0.0142 1.0000 Uani . . . . . .
C29 C -0.1429(5) 0.4637(4) 0.1770(3) 0.0113 1.0000 Uani . . . . . .
C30 C 0.2078(5) 0.1984(4) 0.1406(3) 0.0102 1.0000 Uani . . . . . .
C31 C 0.3494(5) 0.2217(4) 0.1719(3) 0.0131 1.0000 Uani . . . . . .
C32 C 0.4470(5) 0.2696(4) 0.1179(3) 0.0143 1.0000 Uani . . . . . .
C33 C 0.4063(5) 0.2942(4) 0.0310(3) 0.0156 1.0000 Uani . . . . . .
C34 C 0.2666(5) 0.2699(4) -0.0020(3) 0.0160 1.0000 Uani . . . . . .
C35 C 0.1685(5) 0.2239(4) 0.0525(3) 0.0142 1.0000 Uani . . . . . .
C36 C 0.0737(5) -0.0077(4) 0.2106(3) 0.0107 1.0000 Uani . . . . . .
C37 C 0.1302(5) -0.0479(4) 0.1479(3) 0.0138 1.0000 Uani . . . . . .
C38 C 0.1183(5) -0.1574(4) 0.1451(3) 0.0155 1.0000 Uani . . . . . .
C39 C 0.0503(5) -0.2285(4) 0.2047(3) 0.0169 1.0000 Uani . . . . . .
C40 C -0.0071(6) -0.1906(4) 0.2666(4) 0.0214 1.0000 Uani . . . . . .
C41 C 0.0053(5) -0.0804(4) 0.2701(4) 0.0189 1.0000 Uani . . . . . .
C42 C 0.3341(4) 0.3388(4) 0.3610(3) 0.0116 1.0000 Uani . . . . . .
C43 C 0.2749(5) 0.4044(4) 0.4037(3) 0.0114 1.0000 Uani . . . . . .
C44 C 0.2965(5) 0.4217(4) 0.5053(3) 0.0144 1.0000 Uani . . . . . .
C45 C 0.2509(5) 0.3109(4) 0.5487(3) 0.0166 1.0000 Uani . . . . . .
C46 C 0.1426(5) 0.2160(4) 0.4846(3) 0.0141 1.0000 Uani . . . . . .
C47 C 0.1780(5) 0.1436(4) 0.4319(3) 0.0134 1.0000 Uani . . . . . .
C48 C 0.3266(5) 0.1588(4) 0.4282(3) 0.0168 1.0000 Uani . . . . . .
C49 C 0.4172(5) 0.2790(4) 0.4140(3) 0.0157 1.0000 Uani . . . . . .
Cl50 Cl 0.24086(17) 0.59157(14) 0.09241(12) 0.0427 1.0000 Uani . . . . . .
C51 C 0.3330(6) 0.5164(4) 0.1532(4) 0.0217 1.0000 Uani . . . . . .
Cl52 Cl 0.47988(15) 0.60742(11) 0.22729(12) 0.0343 1.0000 Uani . . . . . .
H51 H -0.2625 0.2670 0.0606 0.0142 1.0000 Uiso . . . . . .
H61 H -0.4064 0.1003 -0.0147 0.0168 1.0000 Uiso . . . . . .
H71 H -0.3555 -0.0570 0.0106 0.0178 1.0000 Uiso . . . . . .
H81 H -0.1518 -0.0417 0.1050 0.0158 1.0000 Uiso . . . . . .
H1 H 0.0079 0.3790 0.1244 0.0106 1.0000 Uiso . . . . . .
H151 H -0.3858 0.1671 0.2368 0.0159 1.0000 Uiso . . . . . .
H161 H -0.5666 0.0019 0.1844 0.0212 1.0000 Uiso . . . . . .
H171 H -0.5524 -0.1649 0.2279 0.0213 1.0000 Uiso . . . . . .
H181 H -0.3540 -0.1625 0.3239 0.0212 1.0000 Uiso . . . . . .
H191 H -0.1743 0.0033 0.3775 0.0184 1.0000 Uiso . . . . . .
H211 H -0.3256 0.1130 0.4641 0.0189 1.0000 Uiso . . . . . .
H221 H -0.3852 0.1595 0.5936 0.0260 1.0000 Uiso . . . . . .
H231 H -0.2520 0.3272 0.6764 0.0240 1.0000 Uiso . . . . . .
H241 H -0.0532 0.4448 0.6300 0.0187 1.0000 Uiso . . . . . .
H251 H 0.0108 0.3982 0.5002 0.0168 1.0000 Uiso . . . . . .
H261 H -0.2769 0.3600 0.3837 0.0145 1.0000 Uiso . . . . . .
H271 H -0.3401 0.4918 0.3103 0.0149 1.0000 Uiso . . . . . .
H281 H -0.2502 0.5614 0.1819 0.0167 1.0000 Uiso . . . . . .
H291 H -0.1079 0.4911 0.1260 0.0139 1.0000 Uiso . . . . . .
H311 H 0.3783 0.2049 0.2305 0.0158 1.0000 Uiso . . . . . .
H321 H 0.5396 0.2851 0.1399 0.0173 1.0000 Uiso . . . . . .
H331 H 0.4720 0.3264 -0.0048 0.0193 1.0000 Uiso . . . . . .
H341 H 0.2383 0.2841 -0.0608 0.0189 1.0000 Uiso . . . . . .
H351 H 0.0780 0.2125 0.0299 0.0166 1.0000 Uiso . . . . . .
H371 H 0.1764 0.0002 0.1074 0.0169 1.0000 Uiso . . . . . .
H381 H 0.1565 -0.1830 0.1029 0.0191 1.0000 Uiso . . . . . .
H391 H 0.0435 -0.3014 0.2024 0.0199 1.0000 Uiso . . . . . .
H401 H -0.0534 -0.2382 0.3061 0.0263 1.0000 Uiso . . . . . .
H411 H -0.0333 -0.0553 0.3122 0.0234 1.0000 Uiso . . . . . .
H421 H 0.3649 0.3666 0.3044 0.0141 1.0000 Uiso . . . . . .
H431 H 0.2722 0.4692 0.3715 0.0141 1.0000 Uiso . . . . . .
H441 H 0.3937 0.4625 0.5291 0.0169 1.0000 Uiso . . . . . .
H442 H 0.2418 0.4621 0.5211 0.0169 1.0000 Uiso . . . . . .
H451 H 0.2099 0.3167 0.6010 0.0200 1.0000 Uiso . . . . . .
H452 H 0.3321 0.2937 0.5679 0.0202 1.0000 Uiso . . . . . .
H461 H 0.0560 0.1813 0.5058 0.0171 1.0000 Uiso . . . . . .
H471 H 0.1119 0.0670 0.4224 0.0158 1.0000 Uiso . . . . . .
H481 H 0.3682 0.1365 0.4843 0.0201 1.0000 Uiso . . . . . .
H482 H 0.3226 0.1111 0.3774 0.0197 1.0000 Uiso . . . . . .
H491 H 0.4614 0.3177 0.4724 0.0187 1.0000 Uiso . . . . . .
H492 H 0.4874 0.2773 0.3808 0.0187 1.0000 Uiso . . . . . .
H511 H 0.2723 0.4636 0.1874 0.0260 1.0000 Uiso . . . . . .
H512 H 0.3618 0.4784 0.1113 0.0262 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.4016(3)
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 . P2 . 2.3897(11) yes
Ir1 . O1 . 2.079(3) yes
Ir1 . P1 . 2.3279(11) yes
Ir1 . C42 . 2.151(4) yes
Ir1 . C43 . 2.146(4) yes
Ir1 . C46 . 2.167(4) yes
Ir1 . C47 . 2.160(4) yes
P2 . C3 . 1.824(4) yes
P2 . C30 . 1.836(5) yes
P2 . C36 . 1.832(5) yes
C3 . C4 . 1.411(6) yes
C3 . C8 . 1.405(6) yes
C4 . C5 . 1.391(6) yes
C4 . C1 . 1.533(6) yes
C5 . C6 . 1.387(6) yes
C5 . H51 . 0.939 no
C6 . C7 . 1.390(7) yes
C6 . H61 . 0.932 no
C7 . C8 . 1.386(7) yes
C7 . H71 . 0.927 no
C8 . H81 . 0.927 no
C1 . O1 . 1.394(5) yes
C1 . C11 . 1.523(6) yes
C1 . H1 . 0.983 no
C11 . C12 . 1.409(6) yes
C11 . C29 . 1.397(6) yes
C12 . P1 . 1.839(5) yes
C12 . C26 . 1.395(6) yes
P1 . C14 . 1.838(4) yes
P1 . C20 . 1.843(4) yes
C14 . C15 . 1.390(6) yes
C14 . C19 . 1.393(6) yes
C15 . C16 . 1.388(6) yes
C15 . H151 . 0.920 no
C16 . C17 . 1.387(7) yes
C16 . H161 . 0.932 no
C17 . C18 . 1.385(7) yes
C17 . H171 . 0.938 no
C18 . C19 . 1.391(7) yes
C18 . H181 . 0.931 no
C19 . H191 . 0.938 no
C20 . C21 . 1.392(6) yes
C20 . C25 . 1.405(6) yes
C21 . C22 . 1.385(7) yes
C21 . H211 . 0.927 no
C22 . C23 . 1.387(7) yes
C22 . H221 . 0.934 no
C23 . C24 . 1.389(7) yes
C23 . H231 . 0.941 no
C24 . C25 . 1.391(7) yes
C24 . H241 . 0.924 no
C25 . H251 . 0.934 no
C26 . C27 . 1.389(6) yes
C26 . H261 . 0.945 no
C27 . C28 . 1.388(7) yes
C27 . H271 . 0.938 no
C28 . C29 . 1.379(7) yes
C28 . H281 . 0.923 no
C29 . H291 . 0.924 no
C30 . C31 . 1.406(6) yes
C30 . C35 . 1.402(6) yes
C31 . C32 . 1.387(7) yes
C31 . H311 . 0.939 no
C32 . C33 . 1.384(7) yes
C32 . H321 . 0.923 no
C33 . C34 . 1.389(7) yes
C33 . H331 . 0.928 no
C34 . C35 . 1.392(6) yes
C34 . H341 . 0.928 no
C35 . H351 . 0.915 no
C36 . C37 . 1.397(6) yes
C36 . C41 . 1.392(7) yes
C37 . C38 . 1.387(7) yes
C37 . H371 . 0.937 no
C38 . C39 . 1.381(7) yes
C38 . H381 . 0.933 no
C39 . C40 . 1.378(7) yes
C39 . H391 . 0.929 no
C40 . C41 . 1.395(7) yes
C40 . H401 . 0.924 no
C41 . H411 . 0.930 no
C42 . C43 . 1.442(6) yes
C42 . C49 . 1.515(6) yes
C42 . H421 . 0.986 no
C43 . C44 . 1.513(6) yes
C43 . H431 . 0.984 no
C44 . C45 . 1.530(7) yes
C44 . H441 . 0.965 no
C44 . H442 . 0.973 no
C45 . C46 . 1.529(7) yes
C45 . H451 . 0.977 no
C45 . H452 . 0.966 no
C46 . C47 . 1.426(7) yes
C46 . H461 . 0.968 no
C47 . C48 . 1.519(6) yes
C47 . H471 . 0.975 no
C48 . C49 . 1.541(7) yes
C48 . H481 . 0.982 no
C48 . H482 . 0.972 no
C49 . H491 . 0.964 no
C49 . H492 . 0.970 no
Cl50 . C51 . 1.781(6) yes
C51 . Cl52 . 1.759(5) yes
C51 . H511 . 0.966 no
C51 . H512 . 0.956 no
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
P2 . Ir1 . O1 . 71.31(9) yes
P2 . Ir1 . P1 . 103.56(4) yes
O1 . Ir1 . P1 . 89.92(9) yes
P2 . Ir1 . C42 . 98.24(13) yes
O1 . Ir1 . C42 . 86.01(15) yes
P1 . Ir1 . C42 . 155.23(13) yes
P2 . Ir1 . C43 . 133.43(12) yes
O1 . Ir1 . C43 . 84.81(15) yes
P1 . Ir1 . C43 . 116.10(13) yes
C42 . Ir1 . C43 . 39.21(17) yes
P2 . Ir1 . C46 . 128.02(13) yes
O1 . Ir1 . C46 . 160.48(15) yes
P1 . Ir1 . C46 . 87.70(13) yes
C42 . Ir1 . C46 . 88.07(17) yes
C43 . Ir1 . C46 . 78.89(17) yes
P2 . Ir1 . C47 . 91.46(13) yes
O1 . Ir1 . C47 . 156.65(15) yes
P1 . Ir1 . C47 . 109.87(13) yes
C42 . Ir1 . C47 . 80.89(17) yes
C43 . Ir1 . C47 . 96.79(17) yes
C46 . Ir1 . C47 . 38.47(18) yes
Ir1 . P2 . C3 . 108.15(15) yes
Ir1 . P2 . C30 . 112.67(15) yes
C3 . P2 . C30 . 101.5(2) yes
Ir1 . P2 . C36 . 127.34(15) yes
C3 . P2 . C36 . 102.9(2) yes
C30 . P2 . C36 . 101.2(2) yes
P2 . C3 . C4 . 119.6(3) yes
P2 . C3 . C8 . 121.5(3) yes
C4 . C3 . C8 . 119.0(4) yes
C3 . C4 . C5 . 118.5(4) yes
C3 . C4 . C1 . 123.1(4) yes
C5 . C4 . C1 . 118.3(4) yes
C4 . C5 . C6 . 121.9(4) yes
C4 . C5 . H51 . 120.3 no
C6 . C5 . H51 . 117.8 no
C5 . C6 . C7 . 119.9(4) yes
C5 . C6 . H61 . 120.2 no
C7 . C6 . H61 . 119.9 no
C6 . C7 . C8 . 119.1(4) yes
C6 . C7 . H71 . 120.7 no
C8 . C7 . H71 . 120.2 no
C3 . C8 . C7 . 121.6(4) yes
C3 . C8 . H81 . 118.8 no
C7 . C8 . H81 . 119.6 no
C4 . C1 . O1 . 117.0(4) yes
C4 . C1 . C11 . 108.8(3) yes
O1 . C1 . C11 . 113.3(4) yes
C4 . C1 . H1 . 106.5 no
O1 . C1 . H1 . 104.9 no
C11 . C1 . H1 . 105.4 no
Ir1 . O1 . C1 . 124.7(3) yes
C1 . C11 . C12 . 122.3(4) yes
C1 . C11 . C29 . 118.9(4) yes
C12 . C11 . C29 . 118.7(4) yes
C11 . C12 . P1 . 120.6(3) yes
C11 . C12 . C26 . 118.6(4) yes
P1 . C12 . C26 . 120.8(3) yes
C12 . P1 . Ir1 . 110.77(14) yes
C12 . P1 . C14 . 102.9(2) yes
Ir1 . P1 . C14 . 120.59(15) yes
C12 . P1 . C20 . 99.5(2) yes
Ir1 . P1 . C20 . 119.75(15) yes
C14 . P1 . C20 . 100.2(2) yes
P1 . C14 . C15 . 123.6(3) yes
P1 . C14 . C19 . 117.7(3) yes
C15 . C14 . C19 . 118.7(4) yes
C14 . C15 . C16 . 120.8(4) yes
C14 . C15 . H151 . 119.3 no
C16 . C15 . H151 . 119.9 no
C15 . C16 . C17 . 120.3(4) yes
C15 . C16 . H161 . 119.6 no
C17 . C16 . H161 . 120.1 no
C16 . C17 . C18 . 119.4(4) yes
C16 . C17 . H171 . 120.2 no
C18 . C17 . H171 . 120.4 no
C17 . C18 . C19 . 120.3(4) yes
C17 . C18 . H181 . 120.1 no
C19 . C18 . H181 . 119.6 no
C14 . C19 . C18 . 120.5(4) yes
C14 . C19 . H191 . 120.1 no
C18 . C19 . H191 . 119.4 no
P1 . C20 . C21 . 123.5(4) yes
P1 . C20 . C25 . 117.3(3) yes
C21 . C20 . C25 . 118.7(4) yes
C20 . C21 . C22 . 120.3(4) yes
C20 . C21 . H211 . 120.2 no
C22 . C21 . H211 . 119.4 no
C21 . C22 . C23 . 120.8(5) yes
C21 . C22 . H221 . 119.2 no
C23 . C22 . H221 . 120.0 no
C22 . C23 . C24 . 119.7(4) yes
C22 . C23 . H231 . 120.2 no
C24 . C23 . H231 . 120.1 no
C23 . C24 . C25 . 119.8(4) yes
C23 . C24 . H241 . 119.3 no
C25 . C24 . H241 . 120.9 no
C20 . C25 . C24 . 120.6(4) yes
C20 . C25 . H251 . 119.8 no
C24 . C25 . H251 . 119.6 no
C12 . C26 . C27 . 121.8(4) yes
C12 . C26 . H261 . 120.2 no
C27 . C26 . H261 . 117.9 no
C26 . C27 . C28 . 119.3(4) yes
C26 . C27 . H271 . 119.4 no
C28 . C27 . H271 . 121.3 no
C27 . C28 . C29 . 119.6(4) yes
C27 . C28 . H281 . 120.0 no
C29 . C28 . H281 . 120.4 no
C11 . C29 . C28 . 121.9(4) yes
C11 . C29 . H291 . 118.7 no
C28 . C29 . H291 . 119.4 no
P2 . C30 . C31 . 120.2(3) yes
P2 . C30 . C35 . 122.2(3) yes
C31 . C30 . C35 . 117.6(4) yes
C30 . C31 . C32 . 121.2(4) yes
C30 . C31 . H311 . 119.3 no
C32 . C31 . H311 . 119.5 no
C31 . C32 . C33 . 120.4(4) yes
C31 . C32 . H321 . 119.9 no
C33 . C32 . H321 . 119.7 no
C32 . C33 . C34 . 119.4(4) yes
C32 . C33 . H331 . 120.1 no
C34 . C33 . H331 . 120.5 no
C33 . C34 . C35 . 120.5(4) yes
C33 . C34 . H341 . 119.9 no
C35 . C34 . H341 . 119.6 no
C30 . C35 . C34 . 120.9(4) yes
C30 . C35 . H351 . 120.8 no
C34 . C35 . H351 . 118.3 no
P2 . C36 . C37 . 122.2(3) yes
P2 . C36 . C41 . 119.6(3) yes
C37 . C36 . C41 . 118.2(4) yes
C36 . C37 . C38 . 120.8(4) yes
C36 . C37 . H371 . 119.0 no
C38 . C37 . H371 . 120.2 no
C37 . C38 . C39 . 120.4(4) yes
C37 . C38 . H381 . 119.8 no
C39 . C38 . H381 . 119.9 no
C38 . C39 . C40 . 119.7(4) yes
C38 . C39 . H391 . 119.5 no
C40 . C39 . H391 . 120.7 no
C39 . C40 . C41 . 120.2(5) yes
C39 . C40 . H401 . 119.8 no
C41 . C40 . H401 . 120.0 no
C40 . C41 . C36 . 120.8(4) yes
C40 . C41 . H411 . 119.7 no
C36 . C41 . H411 . 119.5 no
Ir1 . C42 . C43 . 70.2(2) yes
Ir1 . C42 . C49 . 114.1(3) yes
C43 . C42 . C49 . 122.8(4) yes
Ir1 . C42 . H421 . 112.9 no
C43 . C42 . H421 . 114.4 no
C49 . C42 . H421 . 114.5 no
Ir1 . C43 . C42 . 70.6(2) yes
Ir1 . C43 . C44 . 115.8(3) yes
C42 . C43 . C44 . 121.9(4) yes
Ir1 . C43 . H431 . 112.9 no
C42 . C43 . H431 . 114.6 no
C44 . C43 . H431 . 113.9 no
C43 . C44 . C45 . 111.1(4) yes
C43 . C44 . H441 . 109.5 no
C45 . C44 . H441 . 108.3 no
C43 . C44 . H442 . 109.6 no
C45 . C44 . H442 . 108.1 no
H441 . C44 . H442 . 110.2 no
C44 . C45 . C46 . 113.1(4) yes
C44 . C45 . H451 . 110.0 no
C46 . C45 . H451 . 107.2 no
C44 . C45 . H452 . 107.8 no
C46 . C45 . H452 . 109.1 no
H451 . C45 . H452 . 109.6 no
C45 . C46 . Ir1 . 115.1(3) yes
C45 . C46 . C47 . 122.8(4) yes
Ir1 . C46 . C47 . 70.5(3) yes
C45 . C46 . H461 . 113.7 no
Ir1 . C46 . H461 . 112.8 no
C47 . C46 . H461 . 114.6 no
Ir1 . C47 . C46 . 71.0(3) yes
Ir1 . C47 . C48 . 110.7(3) yes
C46 . C47 . C48 . 123.4(4) yes
Ir1 . C47 . H471 . 112.7 no
C46 . C47 . H471 . 115.7 no
C48 . C47 . H471 . 114.6 no
C47 . C48 . C49 . 112.6(4) yes
C47 . C48 . H481 . 109.7 no
C49 . C48 . H481 . 109.1 no
C47 . C48 . H482 . 106.9 no
C49 . C48 . H482 . 108.7 no
H481 . C48 . H482 . 109.8 no
C48 . C49 . C42 . 112.4(4) yes
C48 . C49 . H491 . 108.4 no
C42 . C49 . H491 . 109.8 no
C48 . C49 . H492 . 108.1 no
C42 . C49 . H492 . 108.6 no
H491 . C49 . H492 . 109.5 no
Cl50 . C51 . Cl52 . 110.1(3) yes
Cl50 . C51 . H511 . 108.8 no
Cl52 . C51 . H511 . 109.5 no
Cl50 . C51 . H512 . 109.1 no
Cl52 . C51 . H512 . 109.3 no
H511 . C51 . H512 . 110.0 no
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
C51 . H511 . O1 . 164.9(3) 0.966 2.121 3.064(7) yes


####################################################################### 
# 
# 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_Compound6
_database_code_depnum_ccdc_archive 'CCDC 1568122'
_audit_update_record             
;
2017-10-20 deposited with the CCDC.
2017-10-24 downloaded from the CCDC.
;
_audit_creation_date             2017-10-19
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title CCDC_1568122_Compound_6
_chemical_name_systematic        .
_chemical_melting_point          .

_cell_length_a                   12.8273(6)
_cell_length_b                   17.8318(8)
_cell_length_c                   18.1429(7)
_cell_angle_alpha                61.9894(14)
_cell_angle_beta                 78.9200(14)
_cell_angle_gamma                87.8968(17)
_cell_volume                     3588.6(3)

_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 0.0033 0.0016 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'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 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 0.1023 0.0942 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 -1.4442 7.9887 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

# Given Formula = C77 H52 B1 F24 Ir1 P2 
# Dc =      1.57 Fooo =   1734.00 Mu =     20.11 M =   1698.19
# Found Formula = C80 H59 B1 F24 Ir1 P2 
# Dc =      1.61 FOOO =   1734.00 Mu =     20.13 M =   1741.28

_chemical_formula_sum            'C80 H59 B1 F24 Ir1 P2'
_chemical_formula_moiety         'C80 H59 B1 F24 Ir1 P2'
_chemical_compound_source        .
_chemical_formula_weight         1741.28


_cell_measurement_reflns_used    14694
_cell_measurement_theta_min      2.225
_cell_measurement_theta_max      26.421
_cell_measurement_temperature    100(1)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.071
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_max          0.121

_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1734
_exptl_absorpt_coefficient_mu    2.013


# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6511
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Bruker SADABS'
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_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(1)
_diffrn_reflns_number            64890
_reflns_number_total             14694
_diffrn_reflns_av_R_equivalents  0.058
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 14694 
# Theoretical number of reflections is about 29508 


_diffrn_reflns_theta_min         2.225
_diffrn_reflns_theta_max         26.421
_diffrn_measured_fraction_theta_max 0.997

_diffrn_reflns_theta_full        26.421
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_reflns_limit_h_min              -15
_reflns_limit_h_max              16
_reflns_limit_k_min              -19
_reflns_limit_k_max              22
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   0.88
_oxford_diffrn_Wilson_scale      128.40

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

_refine_diff_density_min         -1.41
_refine_diff_density_max         5.39


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


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         14640
_refine_ls_number_restraints     1057
_refine_ls_number_parameters     973
_oxford_refine_ls_R_factor_ref   0.0490
_refine_ls_wR_factor_ref         0.0891
_refine_ls_goodness_of_fit_ref   1.0409
_refine_ls_shift/su_max          0.0026803
_refine_ls_shift/su_mean         0.0000376


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        14641
_refine_ls_R_factor_all          0.0490
_refine_ls_wR_factor_all         0.0891

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                12927
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_gt          0.0860

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.02P)² +17.84P] 
 ,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 -0.182442(13) 0.850202(11) 0.825079(11) 0.0107 1.0000 Uani . U . . . .
P2 P -0.08993(8) 0.90624(7) 0.88845(7) 0.0109 1.0000 Uani . U . . . .
C3 C -0.0745(3) 0.8104(3) 0.9836(3) 0.0125 1.0000 Uani . U . . . .
C4 C -0.1460(3) 0.7431(3) 1.0039(3) 0.0126 1.0000 Uani . U . . . .
C1 C -0.2391(3) 0.7645(3) 0.9585(3) 0.0119 1.0000 Uani . U . . . .
C6 C -0.3266(3) 0.7996(3) 1.0024(3) 0.0127 1.0000 Uani . U . . . .
C7 C -0.3839(3) 0.8676(3) 0.9547(3) 0.0130 1.0000 Uani . U . . . .
P1 P -0.34895(8) 0.89909(7) 0.84230(7) 0.0104 1.0000 Uani . U . . . .
C9 C -0.4496(3) 0.8398(3) 0.8273(3) 0.0121 1.0000 Uani . U . . . .
C10 C -0.4665(4) 0.8647(3) 0.7453(3) 0.0163 1.0000 Uani . U . . . .
C11 C -0.5317(4) 0.8144(3) 0.7316(3) 0.0188 1.0000 Uani . U . . . .
C12 C -0.5814(4) 0.7393(3) 0.7983(3) 0.0230 1.0000 Uani . U . . . .
C13 C -0.5664(4) 0.7155(3) 0.8802(3) 0.0251 1.0000 Uani . U . . . .
C14 C -0.5014(4) 0.7652(3) 0.8947(3) 0.0194 1.0000 Uani . U . . . .
C15 C -0.3830(3) 1.0083(3) 0.7802(3) 0.0124 1.0000 Uani . U . . . .
C16 C -0.3048(4) 1.0727(3) 0.7242(3) 0.0176 1.0000 Uani . U . . . .
C17 C -0.3324(4) 1.1553(3) 0.6760(3) 0.0222 1.0000 Uani . U . . . .
C18 C -0.4374(4) 1.1748(3) 0.6825(3) 0.0195 1.0000 Uani . U . . . .
C19 C -0.5168(4) 1.1116(3) 0.7368(3) 0.0154 1.0000 Uani . U . . . .
C20 C -0.4894(3) 1.0285(3) 0.7852(3) 0.0131 1.0000 Uani . U . . . .
C21 C -0.4644(3) 0.8995(3) 0.9936(3) 0.0132 1.0000 Uani . U . . . .
C22 C -0.4900(3) 0.8621(3) 1.0815(3) 0.0136 1.0000 Uani . U . . . .
C23 C -0.4357(4) 0.7932(3) 1.1297(3) 0.0168 1.0000 Uani . U . . . .
C24 C -0.3549(3) 0.7619(3) 1.0911(3) 0.0134 1.0000 Uani . U . . . .
C25 C -0.1310(4) 0.6620(3) 1.0673(3) 0.0170 1.0000 Uani . U . . . .
C26 C -0.0486(4) 0.6499(3) 1.1105(3) 0.0208 1.0000 Uani . U . . . .
C27 C 0.0183(4) 0.7181(3) 1.0936(3) 0.0207 1.0000 Uani . U . . . .
C28 C 0.0053(3) 0.7992(3) 1.0301(3) 0.0165 1.0000 Uani . U . . . .
C29 C -0.1494(3) 0.9809(3) 0.9254(3) 0.0135 1.0000 Uani . U . . . .
C30 C -0.1716(4) 1.0624(3) 0.8679(3) 0.0188 1.0000 Uani . U . . . .
C31 C -0.2212(4) 1.1177(3) 0.8970(3) 0.0228 1.0000 Uani . U . . . .
C32 C -0.2490(4) 1.0909(3) 0.9829(3) 0.0243 1.0000 Uani . U . . . .
C33 C -0.2270(4) 1.0104(3) 1.0407(3) 0.0219 1.0000 Uani . U . . . .
C34 C -0.1771(3) 0.9551(3) 1.0125(3) 0.0176 1.0000 Uani . U . . . .
C35 C 0.0468(3) 0.9488(3) 0.8346(3) 0.0124 1.0000 Uani . U . . . .
C36 C 0.0743(3) 1.0353(3) 0.7839(3) 0.0152 1.0000 Uani . U . . . .
C37 C 0.1768(4) 1.0635(3) 0.7355(3) 0.0169 1.0000 Uani . U . . . .
C38 C 0.2530(3) 1.0058(3) 0.7390(3) 0.0173 1.0000 Uani . U . . . .
C39 C 0.2279(3) 0.9195(3) 0.7916(3) 0.0152 1.0000 Uani . U . . . .
C40 C 0.1255(3) 0.8909(3) 0.8389(3) 0.0139 1.0000 Uani . U . . . .
C41 C -0.0880(4) 0.9453(3) 0.6877(3) 0.0199 1.0000 Uani . U . . . .
C42 C 0.0204(4) 0.9156(3) 0.6703(3) 0.0271 1.0000 Uani . U . . . .
C43 C 0.0269(4) 0.8210(3) 0.7178(3) 0.0249 1.0000 Uani . U . . . .
C44 C -0.0455(4) 0.7745(3) 0.8047(3) 0.0185 1.0000 Uani . U . . . .
C45 C -0.1453(4) 0.7329(3) 0.8186(3) 0.0200 1.0000 Uani . U . . . .
C46 C -0.2217(4) 0.7680(3) 0.7660(3) 0.0218 1.0000 Uani . U . . . .
C47 C -0.1959(4) 0.8391(4) 0.6707(3) 0.0269 1.0000 Uani . U . . . .
F48 F 0.0292(2) 0.58962(18) 0.94457(17) 0.0257 1.0000 Uani . U . . . .
C49 C 0.1314(4) 0.5935(3) 0.9497(3) 0.0215 1.0000 Uani . U . . . .
F50 F 0.1527(3) 0.67418(19) 0.9334(2) 0.0325 1.0000 Uani . U . . . .
F51 F 0.1375(3) 0.5433(2) 1.03117(18) 0.0381 1.0000 Uani . U . . . .
C52 C 0.2055(4) 0.5713(3) 0.8893(3) 0.0150 1.0000 Uani . U . . . .
C53 C 0.2943(4) 0.5273(3) 0.9133(3) 0.0163 1.0000 Uani . U . . . .
C54 C 0.3644(4) 0.5122(3) 0.8541(3) 0.0174 1.0000 Uani . U . . . .
C55 C 0.3441(3) 0.5391(3) 0.7730(3) 0.0141 1.0000 Uani . U . . . .
C56 C 0.2544(3) 0.5847(3) 0.7465(3) 0.0115 1.0000 Uani . U . . . .
C57 C 0.1865(3) 0.6001(3) 0.8071(3) 0.0122 1.0000 Uani . U . . . .
B1 B 0.2413(4) 0.6250(3) 0.6469(3) 0.0136 1.0000 Uani . U . . . .
C59 C 0.2735(3) 0.5579(3) 0.6095(3) 0.0128 1.0000 Uani . U . . . .
C60 C 0.2491(3) 0.4701(3) 0.6609(3) 0.0145 1.0000 Uani . U . . . .
C61 C 0.2660(4) 0.4133(3) 0.6276(3) 0.0171 1.0000 Uani . U . . . .
C62 C 0.3088(4) 0.4415(3) 0.5419(3) 0.0198 1.0000 Uani . U . . . .
C63 C 0.3340(4) 0.5275(3) 0.4900(3) 0.0209 1.0000 Uani . U . . . .
C64 C 0.3164(3) 0.5846(3) 0.5232(3) 0.0155 1.0000 Uani . U . . . .
C65 C 0.3823(5) 0.5602(4) 0.3979(3) 0.0341 1.0000 Uani . U . . . .
F66 F 0.4741(3) 0.6057(3) 0.3745(2) 0.0643 1.0000 Uani . U . . . .
F67 F 0.3270(4) 0.6183(4) 0.3468(2) 0.0926 1.0000 Uani . U . . . .
F68 F 0.4031(5) 0.5034(3) 0.3748(3) 0.1055 1.0000 Uani . U . . . .
C69 C 0.2413(4) 0.3193(3) 0.6842(3) 0.0237 1.0000 Uani . U . . . .
F70 F 0.3303(3) 0.27617(18) 0.6947(2) 0.0350 1.0000 Uani . U . . . .
F71 F 0.1890(3) 0.29961(19) 0.7626(2) 0.0415 1.0000 Uani . U . . . .
F72 F 0.1838(2) 0.28542(18) 0.6514(2) 0.0321 1.0000 Uani . U . . . .
C73 C 0.3221(3) 0.7113(3) 0.5964(3) 0.0119 1.0000 Uani . U . . . .
C74 C 0.4325(3) 0.7073(3) 0.5719(3) 0.0130 1.0000 Uani . U . . . .
C75 C 0.5025(3) 0.7796(3) 0.5315(3) 0.0140 1.0000 Uani . U . . . .
C76 C 0.6190(4) 0.7727(3) 0.5077(3) 0.0205 1.0000 Uani . U . . . .
F77 F 0.6488(3) 0.7886(3) 0.4274(2) 0.0568 1.0000 Uani . U . . . .
F78 F 0.6510(2) 0.6947(2) 0.5519(2) 0.0443 1.0000 Uani . U . . . .
F79 F 0.6778(3) 0.8240(3) 0.5183(3) 0.0601 1.0000 Uani . U . . . .
C80 C 0.4648(3) 0.8594(3) 0.5113(3) 0.0134 1.0000 Uani . U . . . .
C81 C 0.3572(3) 0.8648(3) 0.5367(3) 0.0125 1.0000 Uani . U . . . .
C82 C 0.2878(3) 0.7922(3) 0.5799(3) 0.0109 1.0000 Uani . U . . . .
C83 C 0.3143(4) 0.9489(3) 0.5215(3) 0.0167 1.0000 Uani . U . . . .
F84 F 0.3767(2) 1.01502(17) 0.45725(18) 0.0262 1.0000 Uani . U . . . .
F85 F 0.2178(2) 0.95773(18) 0.5011(2) 0.0327 1.0000 Uani . U . . . .
F86 F 0.3047(3) 0.96137(19) 0.58941(18) 0.0362 1.0000 Uani . U . . . .
C87 C 0.1190(3) 0.6464(3) 0.6329(3) 0.0117 1.0000 Uani . U . . . .
C88 C 0.0977(3) 0.7117(3) 0.5565(3) 0.0128 1.0000 Uani . U . . . .
C89 C -0.0049(3) 0.7272(3) 0.5405(3) 0.0165 1.0000 Uani . U . . . .
C90 C -0.0230(4) 0.8025(3) 0.4602(3) 0.0231 1.0000 Uani . U . . . .
F91 F -0.1096(2) 0.7907(2) 0.4359(2) 0.0422 1.0000 Uani . U . . . .
F92 F 0.0579(2) 0.8221(2) 0.39469(18) 0.0388 1.0000 Uani . U . . . .
F93 F -0.0358(3) 0.8727(2) 0.4692(2) 0.0465 1.0000 Uani . U . . . .
C94 C -0.0917(4) 0.6759(3) 0.6001(3) 0.0187 1.0000 Uani . U . . . .
C95 C -0.0723(4) 0.6087(3) 0.6755(3) 0.0184 1.0000 Uani . U . . . .
C96 C 0.0303(3) 0.5950(3) 0.6912(3) 0.0144 1.0000 Uani . U . . . .
C97 C -0.1649(4) 0.5512(3) 0.7408(3) 0.0271 1.0000 Uani . U . . . .
F98 F -0.1412(3) 0.4703(2) 0.7789(3) 0.0555 1.0000 Uani . U . . . .
F99 F -0.2487(3) 0.5533(3) 0.7106(2) 0.0870 1.0000 Uani . U . . . .
F100 F -0.1920(3) 0.5684(2) 0.8055(2) 0.0618 1.0000 Uani . U . . . .
C101 C 0.4649(4) 0.4693(3) 0.8768(3) 0.0282 1.0000 Uani . U . . . .
F102 F 0.5079(4) 0.4348(3) 0.8291(3) 0.0778 1.0000 Uani . U . . . .
F103 F 0.5393(3) 0.5209(3) 0.8689(4) 0.0770 1.0000 Uani . U . . . .
F104 F 0.4501(3) 0.4069(3) 0.9550(3) 0.0763 1.0000 Uani . U . . . .
C105 C 0.0739(8) 0.6626(8) 0.3216(7) 0.0976 1.0000 Uani . U . . . .
C106 C 0.0409(8) 0.6130(8) 0.4113(7) 0.0872 1.0000 Uani . U . . . .
C107 C 0.0195(8) 0.5260(8) 0.4528(6) 0.0888 1.0000 Uani . U . . . .
C2 C -0.1798(4) 0.9175(3) 0.6796(3) 0.0210 1.0000 Uani . U . . . .
H11 H -0.2706 0.7100 0.9646 0.0146 1.0000 Uiso . . . . . .
H101 H -0.4326 0.9161 0.6984 0.0229 1.0000 Uiso . . . . . .
H111 H -0.5435 0.8309 0.6764 0.0253 1.0000 Uiso . . . . . .
H121 H -0.6245 0.7049 0.7883 0.0311 1.0000 Uiso . . . . . .
H131 H -0.6018 0.6654 0.9265 0.0354 1.0000 Uiso . . . . . .
H141 H -0.4914 0.7480 0.9502 0.0248 1.0000 Uiso . . . . . .
H161 H -0.2325 1.0600 0.7198 0.0230 1.0000 Uiso . . . . . .
H171 H -0.2779 1.1987 0.6386 0.0291 1.0000 Uiso . . . . . .
H181 H -0.4567 1.2309 0.6500 0.0252 1.0000 Uiso . . . . . .
H191 H -0.5885 1.1251 0.7409 0.0210 1.0000 Uiso . . . . . .
H201 H -0.5427 0.9847 0.8212 0.0179 1.0000 Uiso . . . . . .
H211 H -0.5013 0.9466 0.9597 0.0191 1.0000 Uiso . . . . . .
H221 H -0.5437 0.8834 1.1082 0.0228 1.0000 Uiso . . . . . .
H231 H -0.4546 0.7673 1.1896 0.0260 1.0000 Uiso . . . . . .
H241 H -0.3187 0.7151 1.1253 0.0219 1.0000 Uiso . . . . . .
H251 H -0.1774 0.6151 1.0805 0.0222 1.0000 Uiso . . . . . .
H261 H -0.0371 0.5948 1.1519 0.0289 1.0000 Uiso . . . . . .
H271 H 0.0722 0.7099 1.1248 0.0279 1.0000 Uiso . . . . . .
H281 H 0.0494 0.8461 1.0183 0.0234 1.0000 Uiso . . . . . .
H301 H -0.1532 1.0808 0.8082 0.0236 1.0000 Uiso . . . . . .
H311 H -0.2359 1.1731 0.8573 0.0323 1.0000 Uiso . . . . . .
H321 H -0.2821 1.1282 1.0027 0.0332 1.0000 Uiso . . . . . .
H331 H -0.2455 0.9915 1.1003 0.0309 1.0000 Uiso . . . . . .
H341 H -0.1616 0.8997 1.0524 0.0230 1.0000 Uiso . . . . . .
H361 H 0.0229 1.0749 0.7826 0.0211 1.0000 Uiso . . . . . .
H371 H 0.1933 1.1227 0.7004 0.0234 1.0000 Uiso . . . . . .
H381 H 0.3227 1.0247 0.7049 0.0239 1.0000 Uiso . . . . . .
H391 H 0.2803 0.8800 0.7961 0.0211 1.0000 Uiso . . . . . .
H401 H 0.1083 0.8323 0.8740 0.0191 1.0000 Uiso . . . . . .
H411 H -0.0876 1.0057 0.6766 0.0333 1.0000 Uiso . . . . . .
H422 H 0.0714 0.9428 0.6872 0.0382 1.0000 Uiso . . . . . .
H421 H 0.0419 0.9341 0.6082 0.0381 1.0000 Uiso . . . . . .
H432 H 0.1004 0.8094 0.7277 0.0363 1.0000 Uiso . . . . . .
H431 H 0.0119 0.7970 0.6819 0.0361 1.0000 Uiso . . . . . .
H441 H -0.0072 0.7468 0.8530 0.0243 1.0000 Uiso . . . . . .
H451 H -0.1673 0.6782 0.8720 0.0312 1.0000 Uiso . . . . . .
H461 H -0.2933 0.7375 0.7881 0.0370 1.0000 Uiso . . . . . .
H472 H -0.2548 0.8444 0.6423 0.0383 1.0000 Uiso . . . . . .
H471 H -0.1322 0.8278 0.6385 0.0381 1.0000 Uiso . . . . . .
H531 H 0.3073 0.5082 0.9682 0.0222 1.0000 Uiso . . . . . .
H551 H 0.3929 0.5260 0.7342 0.0197 1.0000 Uiso . . . . . .
H571 H 0.1256 0.6312 0.7924 0.0159 1.0000 Uiso . . . . . .
H601 H 0.2203 0.4493 0.7197 0.0202 1.0000 Uiso . . . . . .
H621 H 0.3203 0.4034 0.5196 0.0252 1.0000 Uiso . . . . . .
H641 H 0.3338 0.6434 0.4858 0.0198 1.0000 Uiso . . . . . .
H741 H 0.4602 0.6540 0.5831 0.0179 1.0000 Uiso . . . . . .
H801 H 0.5106 0.9092 0.4814 0.0169 1.0000 Uiso . . . . . .
H821 H 0.2151 0.7984 0.5976 0.0150 1.0000 Uiso . . . . . .
H881 H 0.1554 0.7469 0.5131 0.0168 1.0000 Uiso . . . . . .
H941 H -0.1627 0.6861 0.5897 0.0249 1.0000 Uiso . . . . . .
H961 H 0.0405 0.5495 0.7429 0.0193 1.0000 Uiso . . . . . .
H1052 H 0.0860 0.7229 0.3049 0.1451 1.0000 Uiso . . . . . .
H1051 H 0.1384 0.6434 0.3012 0.1451 1.0000 Uiso . . . . . .
H1053 H 0.0182 0.6586 0.2935 0.1452 1.0000 Uiso . . . . . .
H21 H -0.2363 0.9589 0.6634 0.0326 1.0000 Uiso . . . . . .
H1061 H 0.0971 0.6237 0.4347 0.1024 1.0000 Uiso . . . . . .
H1062 H -0.0212 0.6378 0.4270 0.1024 1.0000 Uiso . . . . . .
H1071 H 0.0832 0.5015 0.4391 0.1092 1.0000 Uiso . . . . . .
H1072 H -0.0337 0.5156 0.4270 0.1092 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.091813(14)
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 . P2 . 2.3280(11) yes
Ir1 . C1 . 2.158(4) yes
Ir1 . P1 . 2.2983(11) yes
Ir1 . C41 . 2.361(4) yes
Ir1 . C44 . 2.256(4) yes
Ir1 . C45 . 2.180(4) yes
Ir1 . C46 . 2.299(4) yes
Ir1 . C2 . 2.325(4) yes
P2 . C3 . 1.810(4) yes
P2 . C29 . 1.836(4) yes
P2 . C35 . 1.830(4) yes
C3 . C4 . 1.397(6) yes
C3 . C28 . 1.400(6) yes
C4 . C1 . 1.516(6) yes
C4 . C25 . 1.398(6) yes
C1 . C6 . 1.536(6) yes
C1 . H11 . 1.017 no
C6 . C7 . 1.396(6) yes
C6 . C24 . 1.396(6) yes
C7 . P1 . 1.807(4) yes
C7 . C21 . 1.393(6) yes
P1 . C9 . 1.834(4) yes
P1 . C15 . 1.822(4) yes
C9 . C10 . 1.398(6) yes
C9 . C14 . 1.390(6) yes
C10 . C11 . 1.382(6) yes
C10 . H101 . 0.953 no
C11 . C12 . 1.382(7) yes
C11 . H111 . 0.944 no
C12 . C13 . 1.392(7) yes
C12 . H121 . 0.940 no
C13 . C14 . 1.381(6) yes
C13 . H131 . 0.943 no
C14 . H141 . 0.939 no
C15 . C16 . 1.397(6) yes
C15 . C20 . 1.395(6) yes
C16 . C17 . 1.390(6) yes
C16 . H161 . 0.944 no
C17 . C18 . 1.376(7) yes
C17 . H171 . 0.954 no
C18 . C19 . 1.390(6) yes
C18 . H181 . 0.946 no
C19 . C20 . 1.396(6) yes
C19 . H191 . 0.941 no
C20 . H201 . 0.945 no
C21 . C22 . 1.383(6) yes
C21 . H211 . 0.953 no
C22 . C23 . 1.386(6) yes
C22 . H221 . 0.937 no
C23 . C24 . 1.386(6) yes
C23 . H231 . 0.943 no
C24 . H241 . 0.945 no
C25 . C26 . 1.385(6) yes
C25 . H251 . 0.951 no
C26 . C27 . 1.390(7) yes
C26 . H261 . 0.944 no
C27 . C28 . 1.392(6) yes
C27 . H271 . 0.941 no
C28 . H281 . 0.940 no
C29 . C30 . 1.393(6) yes
C29 . C34 . 1.396(6) yes
C30 . C31 . 1.403(6) yes
C30 . H301 . 0.954 no
C31 . C32 . 1.372(7) yes
C31 . H311 . 0.949 no
C32 . C33 . 1.383(7) yes
C32 . H321 . 0.947 no
C33 . C34 . 1.396(6) yes
C33 . H331 . 0.950 no
C34 . H341 . 0.953 no
C35 . C36 . 1.390(6) yes
C35 . C40 . 1.404(6) yes
C36 . C37 . 1.393(6) yes
C36 . H361 . 0.943 no
C37 . C38 . 1.381(6) yes
C37 . H371 . 0.947 no
C38 . C39 . 1.387(6) yes
C38 . H381 . 0.954 no
C39 . C40 . 1.387(6) yes
C39 . H391 . 0.942 no
C40 . H401 . 0.941 no
C41 . C42 . 1.500(7) yes
C41 . C2 . 1.354(7) yes
C41 . H411 . 0.999 no
C42 . C43 . 1.499(7) yes
C42 . H422 . 0.999 no
C42 . H421 . 0.997 no
C43 . C44 . 1.517(6) yes
C43 . H432 . 0.991 no
C43 . H431 . 0.978 no
C44 . C45 . 1.422(7) yes
C44 . H441 . 0.997 no
C45 . C46 . 1.420(7) yes
C45 . H451 . 0.998 no
C46 . C47 . 1.568(7) yes
C46 . H461 . 0.995 no
C47 . C2 . 1.506(7) yes
C47 . H472 . 0.970 no
C47 . H471 . 0.983 no
F48 . C49 . 1.339(6) yes
C49 . F50 . 1.353(5) yes
C49 . F51 . 1.337(5) yes
C49 . C52 . 1.497(6) yes
C52 . C53 . 1.381(6) yes
C52 . C57 . 1.399(6) yes
C53 . C54 . 1.384(7) yes
C53 . H531 . 0.937 no
C54 . C55 . 1.392(6) yes
C54 . C101 . 1.502(6) yes
C55 . C56 . 1.411(6) yes
C55 . H551 . 0.956 no
C56 . C57 . 1.394(6) yes
C56 . B1 . 1.643(6) yes
C57 . H571 . 0.948 no
B1 . C59 . 1.638(6) yes
B1 . C73 . 1.646(6) yes
B1 . C87 . 1.640(6) yes
C59 . C60 . 1.404(6) yes
C59 . C64 . 1.402(6) yes
C60 . C61 . 1.394(6) yes
C60 . H601 . 0.949 no
C61 . C62 . 1.389(6) yes
C61 . C69 . 1.503(6) yes
C62 . C63 . 1.380(7) yes
C62 . H621 . 0.936 no
C63 . C64 . 1.399(6) yes
C63 . C65 . 1.494(7) yes
C64 . H641 . 0.948 no
C65 . F66 . 1.334(7) yes
C65 . F67 . 1.316(7) yes
C65 . F68 . 1.268(7) yes
C69 . F70 . 1.346(6) yes
C69 . F71 . 1.333(6) yes
C69 . F72 . 1.343(6) yes
C73 . C74 . 1.410(6) yes
C73 . C82 . 1.401(6) yes
C74 . C75 . 1.395(6) yes
C74 . H741 . 0.946 no
C75 . C76 . 1.490(6) yes
C75 . C80 . 1.386(6) yes
C76 . F77 . 1.324(6) yes
C76 . F78 . 1.335(6) yes
C76 . F79 . 1.309(6) yes
C80 . C81 . 1.384(6) yes
C80 . H801 . 0.944 no
C81 . C82 . 1.395(6) yes
C81 . C83 . 1.495(6) yes
C82 . H821 . 0.946 no
C83 . F84 . 1.346(5) yes
C83 . F85 . 1.342(5) yes
C83 . F86 . 1.334(5) yes
C87 . C88 . 1.399(6) yes
C87 . C96 . 1.399(6) yes
C88 . C89 . 1.392(6) yes
C88 . H881 . 0.952 no
C89 . C90 . 1.500(6) yes
C89 . C94 . 1.389(6) yes
C90 . F91 . 1.327(6) yes
C90 . F92 . 1.332(6) yes
C90 . F93 . 1.337(6) yes
C94 . C95 . 1.391(6) yes
C94 . H941 . 0.959 no
C95 . C96 . 1.389(6) yes
C95 . C97 . 1.507(6) yes
C96 . H961 . 0.938 no
C97 . F98 . 1.327(6) yes
C97 . F99 . 1.290(6) yes
C97 . F100 . 1.329(7) yes
C101 . F102 . 1.311(7) yes
C101 . F103 . 1.291(6) yes
C101 . F104 . 1.310(6) yes
C105 . C106 . 1.422(14) yes
C105 . H1052 . 0.979 no
C105 . H1051 . 0.959 no
C105 . H1053 . 0.976 no
C106 . C107 . 1.380(15) yes
C106 . H1061 . 0.969 no
C106 . H1062 . 0.957 no
C107 . C107 2_566 1.50(2) yes
C107 . H1071 . 0.958 no
C107 . H1072 . 0.966 no
C2 . H21 . 0.997 no
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
P2 . Ir1 . C1 . 78.47(11) yes
P2 . Ir1 . P1 . 102.17(4) yes
C1 . Ir1 . P1 . 80.67(11) yes
P2 . Ir1 . C41 . 91.78(12) yes
C1 . Ir1 . C41 . 168.41(16) yes
P1 . Ir1 . C41 . 107.78(12) yes
P2 . Ir1 . C44 . 93.09(12) yes
C1 . Ir1 . C44 . 96.77(16) yes
P1 . Ir1 . C44 . 163.61(12) yes
C41 . Ir1 . C44 . 77.33(17) yes
P2 . Ir1 . C45 . 124.02(13) yes
C1 . Ir1 . C45 . 83.42(17) yes
P1 . Ir1 . C45 . 126.45(13) yes
C41 . Ir1 . C45 . 97.17(17) yes
C44 . Ir1 . C45 . 37.35(17) yes
P2 . Ir1 . C46 . 159.89(12) yes
C1 . Ir1 . C46 . 100.50(17) yes
P1 . Ir1 . C46 . 97.43(12) yes
C41 . Ir1 . C46 . 86.49(17) yes
C44 . Ir1 . C46 . 66.97(17) yes
P2 . Ir1 . C2 . 122.77(13) yes
C1 . Ir1 . C2 . 157.69(16) yes
P1 . Ir1 . C2 . 87.46(12) yes
C41 . Ir1 . C2 . 33.58(17) yes
C44 . Ir1 . C2 . 89.30(17) yes
C45 . Ir1 . C46 . 36.84(18) yes
C45 . Ir1 . C2 . 88.66(17) yes
C46 . Ir1 . C2 . 62.22(18) yes
Ir1 . P2 . C3 . 100.52(14) yes
Ir1 . P2 . C29 . 121.66(14) yes
C3 . P2 . C29 . 105.7(2) yes
Ir1 . P2 . C35 . 116.93(14) yes
C3 . P2 . C35 . 103.92(19) yes
C29 . P2 . C35 . 105.90(19) yes
P2 . C3 . C4 . 113.2(3) yes
P2 . C3 . C28 . 125.4(3) yes
C4 . C3 . C28 . 121.2(4) yes
C3 . C4 . C1 . 117.1(4) yes
C3 . C4 . C25 . 118.6(4) yes
C1 . C4 . C25 . 124.2(4) yes
Ir1 . C1 . C4 . 109.0(3) yes
Ir1 . C1 . C6 . 113.9(3) yes
C4 . C1 . C6 . 109.5(3) yes
Ir1 . C1 . H11 . 108.8 no
C4 . C1 . H11 . 108.6 no
C6 . C1 . H11 . 106.9 no
C1 . C6 . C7 . 120.8(4) yes
C1 . C6 . C24 . 121.0(4) yes
C7 . C6 . C24 . 118.1(4) yes
C6 . C7 . P1 . 112.0(3) yes
C6 . C7 . C21 . 121.5(4) yes
P1 . C7 . C21 . 126.2(3) yes
C7 . P1 . Ir1 . 104.24(14) yes
C7 . P1 . C9 . 103.29(19) yes
Ir1 . P1 . C9 . 111.73(14) yes
C7 . P1 . C15 . 110.1(2) yes
Ir1 . P1 . C15 . 124.50(14) yes
C9 . P1 . C15 . 101.22(19) yes
P1 . C9 . C10 . 119.6(3) yes
P1 . C9 . C14 . 121.1(3) yes
C10 . C9 . C14 . 119.0(4) yes
C9 . C10 . C11 . 120.2(4) yes
C9 . C10 . H101 . 120.2 no
C11 . C10 . H101 . 119.6 no
C10 . C11 . C12 . 120.8(4) yes
C10 . C11 . H111 . 120.6 no
C12 . C11 . H111 . 118.5 no
C11 . C12 . C13 . 119.0(4) yes
C11 . C12 . H121 . 120.3 no
C13 . C12 . H121 . 120.7 no
C12 . C13 . C14 . 120.7(4) yes
C12 . C13 . H131 . 119.8 no
C14 . C13 . H131 . 119.4 no
C9 . C14 . C13 . 120.3(4) yes
C9 . C14 . H141 . 119.9 no
C13 . C14 . H141 . 119.8 no
P1 . C15 . C16 . 121.4(3) yes
P1 . C15 . C20 . 120.0(3) yes
C16 . C15 . C20 . 118.5(4) yes
C15 . C16 . C17 . 120.6(4) yes
C15 . C16 . H161 . 119.6 no
C17 . C16 . H161 . 119.8 no
C16 . C17 . C18 . 120.3(4) yes
C16 . C17 . H171 . 119.6 no
C18 . C17 . H171 . 120.1 no
C17 . C18 . C19 . 120.1(4) yes
C17 . C18 . H181 . 120.7 no
C19 . C18 . H181 . 119.2 no
C18 . C19 . C20 . 119.7(4) yes
C18 . C19 . H191 . 119.8 no
C20 . C19 . H191 . 120.5 no
C19 . C20 . C15 . 120.7(4) yes
C19 . C20 . H201 . 120.5 no
C15 . C20 . H201 . 118.8 no
C7 . C21 . C22 . 119.5(4) yes
C7 . C21 . H211 . 120.0 no
C22 . C21 . H211 . 120.5 no
C21 . C22 . C23 . 119.5(4) yes
C21 . C22 . H221 . 120.1 no
C23 . C22 . H221 . 120.4 no
C22 . C23 . C24 . 121.0(4) yes
C22 . C23 . H231 . 119.1 no
C24 . C23 . H231 . 119.9 no
C6 . C24 . C23 . 120.3(4) yes
C6 . C24 . H241 . 120.2 no
C23 . C24 . H241 . 119.5 no
C4 . C25 . C26 . 120.2(4) yes
C4 . C25 . H251 . 119.7 no
C26 . C25 . H251 . 120.1 no
C25 . C26 . C27 . 120.9(4) yes
C25 . C26 . H261 . 120.1 no
C27 . C26 . H261 . 119.0 no
C26 . C27 . C28 . 119.8(4) yes
C26 . C27 . H271 . 120.5 no
C28 . C27 . H271 . 119.7 no
C3 . C28 . C27 . 119.1(4) yes
C3 . C28 . H281 . 120.1 no
C27 . C28 . H281 . 120.8 no
P2 . C29 . C30 . 121.1(3) yes
P2 . C29 . C34 . 119.9(3) yes
C30 . C29 . C34 . 119.0(4) yes
C29 . C30 . C31 . 120.6(4) yes
C29 . C30 . H301 . 119.8 no
C31 . C30 . H301 . 119.6 no
C30 . C31 . C32 . 119.7(5) yes
C30 . C31 . H311 . 120.0 no
C32 . C31 . H311 . 120.3 no
C31 . C32 . C33 . 120.4(4) yes
C31 . C32 . H321 . 119.9 no
C33 . C32 . H321 . 119.7 no
C32 . C33 . C34 . 120.4(4) yes
C32 . C33 . H331 . 121.0 no
C34 . C33 . H331 . 118.6 no
C29 . C34 . C33 . 120.0(4) yes
C29 . C34 . H341 . 119.7 no
C33 . C34 . H341 . 120.3 no
P2 . C35 . C36 . 123.0(3) yes
P2 . C35 . C40 . 118.2(3) yes
C36 . C35 . C40 . 118.6(4) yes
C35 . C36 . C37 . 120.5(4) yes
C35 . C36 . H361 . 119.4 no
C37 . C36 . H361 . 120.1 no
C36 . C37 . C38 . 120.3(4) yes
C36 . C37 . H371 . 119.1 no
C38 . C37 . H371 . 120.6 no
C37 . C38 . C39 . 119.9(4) yes
C37 . C38 . H381 . 120.7 no
C39 . C38 . H381 . 119.4 no
C38 . C39 . C40 . 120.1(4) yes
C38 . C39 . H391 . 120.4 no
C40 . C39 . H391 . 119.6 no
C35 . C40 . C39 . 120.6(4) yes
C35 . C40 . H401 . 119.4 no
C39 . C40 . H401 . 120.1 no
Ir1 . C41 . C42 . 110.9(3) yes
Ir1 . C41 . C2 . 71.7(3) yes
C42 . C41 . C2 . 125.8(5) yes
Ir1 . C41 . H411 . 112.8 no
C42 . C41 . H411 . 113.9 no
C2 . C41 . H411 . 113.5 no
C41 . C42 . C43 . 113.9(4) yes
C41 . C42 . H422 . 107.9 no
C43 . C42 . H422 . 108.4 no
C41 . C42 . H421 . 109.1 no
C43 . C42 . H421 . 108.3 no
H422 . C42 . H421 . 109.3 no
C42 . C43 . C44 . 116.7(4) yes
C42 . C43 . H432 . 107.8 no
C44 . C43 . H432 . 105.9 no
C42 . C43 . H431 . 108.1 no
C44 . C43 . H431 . 108.8 no
H432 . C43 . H431 . 109.4 no
C43 . C44 . Ir1 . 113.4(3) yes
C43 . C44 . C45 . 123.3(4) yes
Ir1 . C44 . C45 . 68.4(2) yes
C43 . C44 . H441 . 114.3 no
Ir1 . C44 . H441 . 114.7 no
C45 . C44 . H441 . 114.4 no
Ir1 . C45 . C44 . 74.2(3) yes
Ir1 . C45 . C46 . 76.1(3) yes
C44 . C45 . C46 . 124.3(4) yes
Ir1 . C45 . H451 . 117.1 no
C44 . C45 . H451 . 118.5 no
C46 . C45 . H451 . 116.8 no
Ir1 . C46 . C45 . 67.0(2) yes
Ir1 . C46 . C47 . 97.0(3) yes
C45 . C46 . C47 . 124.8(4) yes
Ir1 . C46 . H461 . 117.0 no
C45 . C46 . H461 . 116.5 no
C47 . C46 . H461 . 117.6 no
C46 . C47 . C2 . 102.0(4) yes
C46 . C47 . H472 . 111.6 no
C2 . C47 . H472 . 110.8 no
C46 . C47 . H471 . 111.6 no
C2 . C47 . H471 . 112.4 no
H472 . C47 . H471 . 108.4 no
F48 . C49 . F50 . 105.5(4) yes
F48 . C49 . F51 . 106.8(4) yes
F50 . C49 . F51 . 106.4(4) yes
F48 . C49 . C52 . 113.2(4) yes
F50 . C49 . C52 . 111.4(4) yes
F51 . C49 . C52 . 113.1(4) yes
C49 . C52 . C53 . 120.1(4) yes
C49 . C52 . C57 . 118.9(4) yes
C53 . C52 . C57 . 121.0(4) yes
C52 . C53 . C54 . 118.5(4) yes
C52 . C53 . H531 . 121.0 no
C54 . C53 . H531 . 120.5 no
C53 . C54 . C55 . 120.5(4) yes
C53 . C54 . C101 . 119.5(4) yes
C55 . C54 . C101 . 119.9(4) yes
C54 . C55 . C56 . 122.2(4) yes
C54 . C55 . H551 . 118.4 no
C56 . C55 . H551 . 119.4 no
C55 . C56 . C57 . 115.8(4) yes
C55 . C56 . B1 . 120.4(4) yes
C57 . C56 . B1 . 123.5(4) yes
C52 . C57 . C56 . 122.0(4) yes
C52 . C57 . H571 . 118.8 no
C56 . C57 . H571 . 119.2 no
C56 . B1 . C59 . 111.4(3) yes
C56 . B1 . C73 . 104.1(3) yes
C59 . B1 . C73 . 111.7(4) yes
C56 . B1 . C87 . 114.1(4) yes
C59 . B1 . C87 . 104.0(3) yes
C73 . B1 . C87 . 111.8(3) yes
B1 . C59 . C60 . 121.2(4) yes
B1 . C59 . C64 . 122.5(4) yes
C60 . C59 . C64 . 116.0(4) yes
C59 . C60 . C61 . 121.8(4) yes
C59 . C60 . H601 . 118.7 no
C61 . C60 . H601 . 119.6 no
C60 . C61 . C62 . 121.0(4) yes
C60 . C61 . C69 . 120.8(4) yes
C62 . C61 . C69 . 118.1(4) yes
C61 . C62 . C63 . 118.4(4) yes
C61 . C62 . H621 . 121.1 no
C63 . C62 . H621 . 120.5 no
C62 . C63 . C64 . 120.6(4) yes
C62 . C63 . C65 . 120.0(4) yes
C64 . C63 . C65 . 119.4(4) yes
C59 . C64 . C63 . 122.2(4) yes
C59 . C64 . H641 . 119.1 no
C63 . C64 . H641 . 118.6 no
C63 . C65 . F66 . 112.8(4) yes
C63 . C65 . F67 . 113.1(5) yes
F66 . C65 . F67 . 99.5(5) yes
C63 . C65 . F68 . 115.1(5) yes
F66 . C65 . F68 . 105.1(5) yes
F67 . C65 . F68 . 109.9(6) yes
C61 . C69 . F70 . 111.9(4) yes
C61 . C69 . F71 . 113.5(4) yes
F70 . C69 . F71 . 105.5(4) yes
C61 . C69 . F72 . 112.0(4) yes
F70 . C69 . F72 . 105.7(4) yes
F71 . C69 . F72 . 107.6(4) yes
B1 . C73 . C74 . 121.6(4) yes
B1 . C73 . C82 . 122.8(4) yes
C74 . C73 . C82 . 115.5(4) yes
C73 . C74 . C75 . 122.3(4) yes
C73 . C74 . H741 . 119.0 no
C75 . C74 . H741 . 118.7 no
C74 . C75 . C76 . 120.7(4) yes
C74 . C75 . C80 . 120.6(4) yes
C76 . C75 . C80 . 118.7(4) yes
C75 . C76 . F77 . 112.5(4) yes
C75 . C76 . F78 . 113.5(4) yes
F77 . C76 . F78 . 103.7(4) yes
C75 . C76 . F79 . 113.4(4) yes
F77 . C76 . F79 . 107.0(4) yes
F78 . C76 . F79 . 106.1(4) yes
C75 . C80 . C81 . 118.3(4) yes
C75 . C80 . H801 . 121.6 no
C81 . C80 . H801 . 120.1 no
C80 . C81 . C82 . 121.0(4) yes
C80 . C81 . C83 . 120.1(4) yes
C82 . C81 . C83 . 118.9(4) yes
C73 . C82 . C81 . 122.1(4) yes
C73 . C82 . H821 . 119.5 no
C81 . C82 . H821 . 118.4 no
C81 . C83 . F84 . 112.7(4) yes
C81 . C83 . F85 . 112.6(4) yes
F84 . C83 . F85 . 105.8(4) yes
C81 . C83 . F86 . 112.6(4) yes
F84 . C83 . F86 . 106.0(4) yes
F85 . C83 . F86 . 106.5(4) yes
B1 . C87 . C88 . 121.5(4) yes
B1 . C87 . C96 . 122.7(4) yes
C88 . C87 . C96 . 115.4(4) yes
C87 . C88 . C89 . 122.7(4) yes
C87 . C88 . H881 . 119.2 no
C89 . C88 . H881 . 118.1 no
C88 . C89 . C90 . 119.9(4) yes
C88 . C89 . C94 . 120.6(4) yes
C90 . C89 . C94 . 119.4(4) yes
C89 . C90 . F91 . 112.5(4) yes
C89 . C90 . F92 . 113.0(4) yes
F91 . C90 . F92 . 106.9(4) yes
C89 . C90 . F93 . 111.8(4) yes
F91 . C90 . F93 . 106.3(4) yes
F92 . C90 . F93 . 105.8(4) yes
C89 . C94 . C95 . 117.8(4) yes
C89 . C94 . H941 . 121.2 no
C95 . C94 . H941 . 120.9 no
C94 . C95 . C96 . 120.8(4) yes
C94 . C95 . C97 . 119.0(4) yes
C96 . C95 . C97 . 120.2(4) yes
C87 . C96 . C95 . 122.6(4) yes
C87 . C96 . H961 . 118.8 no
C95 . C96 . H961 . 118.6 no
C95 . C97 . F98 . 112.5(4) yes
C95 . C97 . F99 . 114.0(4) yes
F98 . C97 . F99 . 106.7(5) yes
C95 . C97 . F100 . 111.9(4) yes
F98 . C97 . F100 . 102.7(4) yes
F99 . C97 . F100 . 108.2(5) yes
C54 . C101 . F102 . 114.1(4) yes
C54 . C101 . F103 . 112.9(4) yes
F102 . C101 . F103 . 104.5(5) yes
C54 . C101 . F104 . 112.6(4) yes
F102 . C101 . F104 . 104.9(5) yes
F103 . C101 . F104 . 107.1(5) yes
C106 . C105 . H1052 . 111.5 no
C106 . C105 . H1051 . 111.1 no
H1052 . C105 . H1051 . 108.2 no
C106 . C105 . H1053 . 109.5 no
H1052 . C105 . H1053 . 107.2 no
H1051 . C105 . H1053 . 109.1 no
C105 . C106 . C107 . 124.2(10) yes
C105 . C106 . H1061 . 104.7 no
C107 . C106 . H1061 . 106.4 no
C105 . C106 . H1062 . 106.0 no
C107 . C106 . H1062 . 107.4 no
H1061 . C106 . H1062 . 107.2 no
C107 2_566 C107 . C106 . 124.2(12) yes
C107 2_566 C107 . H1071 . 106.1 no
C106 . C107 . H1071 . 106.9 no
C107 2_566 C107 . H1072 . 105.4 no
C106 . C107 . H1072 . 105.8 no
H1071 . C107 . H1072 . 107.5 no
C47 . C2 . Ir1 . 97.8(3) yes
C47 . C2 . C41 . 126.1(5) yes
Ir1 . C2 . C41 . 74.7(3) yes
C47 . C2 . H21 . 114.9 no
Ir1 . C2 . H21 . 112.6 no
C41 . C2 . H21 . 117.1 no


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 14/09/17 at 12:27:02
#
#LIST     12                                                                    
BLOCK SCALE X'S  U'S 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 14/09/17 at 12:27:02
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
REM   DELU   START (DO NOT REMOVE THIS LINE) 
VIBR .0, 0.00020 = IR(1) TO P(2) 
VIBR .0, 0.00020 = IR(1) TO C(1) 
VIBR .0, 0.00020 = IR(1) TO P(1) 
VIBR .0, 0.00020 = IR(1) TO C(41) 
VIBR .0, 0.00020 = IR(1) TO C(44) 
VIBR .0, 0.00020 = IR(1) TO C(45) 
VIBR .0, 0.00020 = IR(1) TO C(46) 
VIBR .0, 0.00020 = IR(1) TO C(2) 
VIBR .0, 0.00050 = C(1) TO P(2) 
VIBR .0, 0.00050 = P(1) TO P(2) 
VIBR .0, 0.00050 = P(1) TO C(1) 
VIBR .0, 0.00050 = C(41) TO P(2) 
VIBR .0, 0.00050 = C(41) TO C(1) 
VIBR .0, 0.00050 = C(41) TO P(1) 
VIBR .0, 0.00050 = C(44) TO P(2) 
VIBR .0, 0.00050 = C(44) TO C(1) 
VIBR .0, 0.00050 = C(44) TO P(1) 
VIBR .0, 0.00050 = C(44) TO C(41) 
VIBR .0, 0.00050 = C(45) TO P(2) 
VIBR .0, 0.00050 = C(45) TO C(1) 
VIBR .0, 0.00050 = C(45) TO P(1) 
VIBR .0, 0.00050 = C(45) TO C(41) 
VIBR .0, 0.00050 = C(45) TO C(44) 
VIBR .0, 0.00050 = C(46) TO P(2) 
VIBR .0, 0.00050 = C(46) TO C(1) 
VIBR .0, 0.00050 = C(46) TO P(1) 
VIBR .0, 0.00050 = C(46) TO C(41) 
VIBR .0, 0.00050 = C(46) TO C(44) 
VIBR .0, 0.00050 = C(46) TO C(45) 
VIBR .0, 0.00050 = C(2) TO P(2) 
VIBR .0, 0.00050 = C(2) TO C(1) 
VIBR .0, 0.00050 = C(2) TO P(1) 
VIBR .0, 0.00050 = C(2) TO C(41) 
VIBR .0, 0.00050 = C(2) TO C(44) 
VIBR .0, 0.00050 = C(2) TO C(45) 
VIBR .0, 0.00050 = C(2) TO C(46) 
VIBR .0, 0.00020 = P(2) TO C(3) 
VIBR .0, 0.00020 = P(2) TO C(29) 
VIBR .0, 0.00020 = P(2) TO C(35) 
VIBR .0, 0.00050 = C(3) TO IR(1) 
VIBR .0, 0.00050 = C(29) TO IR(1) 
VIBR .0, 0.00050 = C(29) TO C(3) 
VIBR .0, 0.00050 = C(35) TO IR(1) 
VIBR .0, 0.00050 = C(35) TO C(3) 
VIBR .0, 0.00050 = C(35) TO C(29) 
VIBR .0, 0.00020 = C(3) TO C(4) 
VIBR .0, 0.00020 = C(3) TO C(28) 
VIBR .0, 0.00050 = C(4) TO P(2) 
VIBR .0, 0.00050 = C(28) TO P(2) 
VIBR .0, 0.00050 = C(28) TO C(4) 
VIBR .0, 0.00020 = C(4) TO C(1) 
VIBR .0, 0.00020 = C(4) TO C(25) 
VIBR .0, 0.00050 = C(1) TO C(3) 
VIBR .0, 0.00050 = C(25) TO C(3) 
VIBR .0, 0.00050 = C(25) TO C(1) 
VIBR .0, 0.00020 = C(1) TO C(6) 
VIBR .0, 0.00050 = IR(1) TO C(4) 
VIBR .0, 0.00050 = C(6) TO C(4) 
VIBR .0, 0.00050 = C(6) TO IR(1) 
VIBR .0, 0.00020 = C(6) TO C(7) 
VIBR .0, 0.00020 = C(6) TO C(24) 
VIBR .0, 0.00050 = C(24) TO C(1) 
VIBR .0, 0.00050 = C(24) TO C(7) 
VIBR .0, 0.00002 = C(7) TO C(21) 
VIBR .0, 0.00050 = P(1) TO C(6) 
VIBR .0, 0.00050 = C(21) TO C(6) 
VIBR .0, 0.00050 = C(21) TO P(1) 
VIBR .0, 0.00020 = P(1) TO C(15) 
VIBR .0, 0.00050 = C(9) TO C(7) 
VIBR .0, 0.00050 = C(9) TO IR(1) 
VIBR .0, 0.00050 = C(15) TO C(7) 
VIBR .0, 0.00050 = C(15) TO IR(1) 
VIBR .0, 0.00050 = C(15) TO C(9) 
VIBR .0, 0.00020 = C(9) TO C(10) 
VIBR .0, 0.00020 = C(9) TO C(14) 
VIBR .0, 0.00050 = C(14) TO C(10) 
VIBR .0, 0.00020 = C(10) TO C(11) 
VIBR .0, 0.00050 = C(11) TO C(9) 
VIBR .0, 0.00020 = C(11) TO C(12) 
VIBR .0, 0.00050 = C(12) TO C(10) 
VIBR .0, 0.00020 = C(12) TO C(13) 
VIBR .0, 0.00050 = C(13) TO C(11) 
VIBR .0, 0.00020 = C(13) TO C(14) 
VIBR .0, 0.00050 = C(14) TO C(12) 
VIBR .0, 0.00050 = C(13) TO C(9) 
VIBR .0, 0.00020 = C(15) TO C(16) 
VIBR .0, 0.00020 = C(15) TO C(20) 
VIBR .0, 0.00050 = C(20) TO C(16) 
VIBR .0, 0.00020 = C(16) TO C(17) 
VIBR .0, 0.00050 = C(17) TO C(15) 
VIBR .0, 0.00020 = C(17) TO C(18) 
VIBR .0, 0.00050 = C(18) TO C(16) 
VIBR .0, 0.00020 = C(18) TO C(19) 
VIBR .0, 0.00050 = C(19) TO C(17) 
VIBR .0, 0.00020 = C(19) TO C(20) 
VIBR .0, 0.00050 = C(20) TO C(18) 
VIBR .0, 0.00050 = C(19) TO C(15) 
VIBR .0, 0.00020 = C(21) TO C(22) 
VIBR .0, 0.00005 = C(22) TO C(7) 
VIBR .0, 0.00020 = C(22) TO C(23) 
VIBR .0, 0.00050 = C(23) TO C(21) 
VIBR .0, 0.00020 = C(23) TO C(24) 
VIBR .0, 0.00050 = C(24) TO C(22) 
VIBR .0, 0.00050 = C(23) TO C(6) 
VIBR .0, 0.00020 = C(25) TO C(26) 
VIBR .0, 0.00050 = C(26) TO C(4) 
VIBR .0, 0.00020 = C(26) TO C(27) 
VIBR .0, 0.00050 = C(27) TO C(25) 
VIBR .0, 0.00020 = C(27) TO C(28) 
VIBR .0, 0.00050 = C(28) TO C(26) 
VIBR .0, 0.00050 = C(27) TO C(3) 
VIBR .0, 0.00020 = C(29) TO C(30) 
VIBR .0, 0.00020 = C(29) TO C(34) 
VIBR .0, 0.00050 = C(30) TO P(2) 
VIBR .0, 0.00050 = C(34) TO P(2) 
VIBR .0, 0.00050 = C(34) TO C(30) 
VIBR .0, 0.00020 = C(30) TO C(31) 
VIBR .0, 0.00050 = C(31) TO C(29) 
VIBR .0, 0.00020 = C(31) TO C(32) 
VIBR .0, 0.00050 = C(32) TO C(30) 
VIBR .0, 0.00020 = C(32) TO C(33) 
VIBR .0, 0.00050 = C(33) TO C(31) 
VIBR .0, 0.00020 = C(33) TO C(34) 
VIBR .0, 0.00050 = C(34) TO C(32) 
VIBR .0, 0.00050 = C(29) TO C(33) 
VIBR .0, 0.00020 = C(35) TO C(36) 
VIBR .0, 0.00020 = C(35) TO C(40) 
VIBR .0, 0.00050 = C(36) TO P(2) 
VIBR .0, 0.00050 = C(40) TO P(2) 
VIBR .0, 0.00050 = C(40) TO C(36) 
VIBR .0, 0.00020 = C(36) TO C(37) 
VIBR .0, 0.00050 = C(37) TO C(35) 
VIBR .0, 0.00020 = C(37) TO C(38) 
VIBR .0, 0.00050 = C(38) TO C(36) 
VIBR .0, 0.00020 = C(38) TO C(39) 
VIBR .0, 0.00050 = C(39) TO C(37) 
VIBR .0, 0.00020 = C(39) TO C(40) 
VIBR .0, 0.00050 = C(40) TO C(38) 
VIBR .0, 0.00050 = C(39) TO C(35) 
VIBR .0, 0.00020 = C(41) TO C(42) 
VIBR .0, 0.00020 = C(41) TO C(2) 
VIBR .0, 0.00050 = C(42) TO IR(1) 
VIBR .0, 0.00050 = C(2) TO IR(1) 
VIBR .0, 0.00050 = C(2) TO C(42) 
VIBR .0, 0.00020 = C(42) TO C(43) 
VIBR .0, 0.00050 = C(43) TO C(41) 
VIBR .0, 0.00020 = C(43) TO C(44) 
VIBR .0, 0.00050 = C(44) TO C(42) 
VIBR .0, 0.00020 = C(44) TO C(45) 
VIBR .0, 0.00050 = IR(1) TO C(43) 
VIBR .0, 0.00050 = C(45) TO C(43) 
VIBR .0, 0.00050 = C(45) TO IR(1) 
VIBR .0, 0.00020 = C(45) TO C(46) 
VIBR .0, 0.00050 = C(44) TO IR(1) 
VIBR .0, 0.00050 = C(46) TO IR(1) 
VIBR .0, 0.00050 = C(46) TO C(44) 
VIBR .0, 0.00020 = C(46) TO C(47) 
VIBR .0, 0.00050 = C(45) TO IR(1) 
VIBR .0, 0.00050 = C(47) TO IR(1) 
VIBR .0, 0.00050 = C(47) TO C(45) 
VIBR .0, 0.00020 = C(47) TO C(2) 
VIBR .0, 0.00050 = C(2) TO C(46) 
VIBR .0, 0.00020 = F(48) TO C(49) 
VIBR .0, 0.00020 = C(49) TO F(50) 
VIBR .0, 0.00020 = C(49) TO F(51) 
VIBR .0, 0.00020 = C(49) TO C(52) 
VIBR .0, 0.00050 = F(50) TO F(48) 
VIBR .0, 0.00050 = F(51) TO F(48) 
VIBR .0, 0.00050 = F(51) TO F(50) 
VIBR .0, 0.00050 = C(52) TO F(48) 
VIBR .0, 0.00050 = C(52) TO F(50) 
VIBR .0, 0.00050 = C(52) TO F(51) 
VIBR .0, 0.00020 = C(52) TO C(53) 
VIBR .0, 0.00020 = C(52) TO C(57) 
VIBR .0, 0.00050 = C(53) TO C(49) 
VIBR .0, 0.00050 = C(57) TO C(49) 
VIBR .0, 0.00050 = C(57) TO C(53) 
VIBR .0, 0.00020 = C(53) TO C(54) 
VIBR .0, 0.00050 = C(54) TO C(52) 
VIBR .0, 0.00020 = C(54) TO C(55) 
VIBR .0, 0.00020 = C(54) TO C(101) 
VIBR .0, 0.00050 = C(55) TO C(53) 
VIBR .0, 0.00050 = C(101) TO C(53) 
VIBR .0, 0.00050 = C(101) TO C(55) 
VIBR .0, 0.00020 = C(55) TO C(56) 
VIBR .0, 0.00050 = C(56) TO C(54) 
VIBR .0, 0.00020 = C(56) TO C(57) 
VIBR .0, 0.00020 = C(56) TO B(1) 
VIBR .0, 0.00050 = C(57) TO C(55) 
VIBR .0, 0.00050 = B(1) TO C(55) 
VIBR .0, 0.00050 = B(1) TO C(57) 
VIBR .0, 0.00050 = C(56) TO C(52) 
VIBR .0, 0.00020 = B(1) TO C(59) 
VIBR .0, 0.00020 = B(1) TO C(73) 
VIBR .0, 0.00020 = B(1) TO C(87) 
VIBR .0, 0.00050 = C(59) TO C(56) 
VIBR .0, 0.00050 = C(73) TO C(56) 
VIBR .0, 0.00050 = C(73) TO C(59) 
VIBR .0, 0.00050 = C(87) TO C(56) 
VIBR .0, 0.00050 = C(87) TO C(59) 
VIBR .0, 0.00050 = C(87) TO C(73) 
VIBR .0, 0.00020 = C(59) TO C(60) 
VIBR .0, 0.00020 = C(59) TO C(64) 
VIBR .0, 0.00050 = C(60) TO B(1) 
VIBR .0, 0.00050 = C(64) TO B(1) 
VIBR .0, 0.00050 = C(64) TO C(60) 
VIBR .0, 0.00020 = C(60) TO C(61) 
VIBR .0, 0.00050 = C(61) TO C(59) 
VIBR .0, 0.00020 = C(61) TO C(62) 
VIBR .0, 0.00020 = C(61) TO C(69) 
VIBR .0, 0.00050 = C(62) TO C(60) 
VIBR .0, 0.00050 = C(69) TO C(60) 
VIBR .0, 0.00050 = C(69) TO C(62) 
VIBR .0, 0.00020 = C(62) TO C(63) 
VIBR .0, 0.00050 = C(63) TO C(61) 
VIBR .0, 0.00020 = C(63) TO C(64) 
VIBR .0, 0.00020 = C(63) TO C(65) 
VIBR .0, 0.00050 = C(64) TO C(62) 
VIBR .0, 0.00050 = C(65) TO C(62) 
VIBR .0, 0.00050 = C(65) TO C(64) 
VIBR .0, 0.00050 = C(63) TO C(59) 
VIBR .0, 0.00020 = C(65) TO F(66) 
VIBR .0, 0.00020 = C(65) TO F(67) 
VIBR .0, 0.00020 = C(65) TO F(68) 
VIBR .0, 0.00050 = F(66) TO C(63) 
VIBR .0, 0.00050 = F(67) TO C(63) 
VIBR .0, 0.00050 = F(67) TO F(66) 
VIBR .0, 0.00050 = F(68) TO C(63) 
VIBR .0, 0.00050 = F(68) TO F(66) 
VIBR .0, 0.00050 = F(68) TO F(67) 
VIBR .0, 0.00020 = C(69) TO F(70) 
VIBR .0, 0.00020 = C(69) TO F(71) 
VIBR .0, 0.00020 = C(69) TO F(72) 
VIBR .0, 0.00050 = F(70) TO C(61) 
VIBR .0, 0.00050 = F(71) TO C(61) 
VIBR .0, 0.00050 = F(71) TO F(70) 
VIBR .0, 0.00050 = F(72) TO C(61) 
VIBR .0, 0.00050 = F(72) TO F(70) 
VIBR .0, 0.00050 = F(72) TO F(71) 
VIBR .0, 0.00020 = C(73) TO C(74) 
VIBR .0, 0.00020 = C(73) TO C(82) 
VIBR .0, 0.00050 = C(74) TO B(1) 
VIBR .0, 0.00050 = C(82) TO B(1) 
VIBR .0, 0.00050 = C(82) TO C(74) 
VIBR .0, 0.00020 = C(74) TO C(75) 
VIBR .0, 0.00050 = C(75) TO C(73) 
VIBR .0, 0.00020 = C(75) TO C(76) 
VIBR .0, 0.00020 = C(75) TO C(80) 
VIBR .0, 0.00050 = C(76) TO C(74) 
VIBR .0, 0.00050 = C(80) TO C(74) 
VIBR .0, 0.00050 = C(80) TO C(76) 
VIBR .0, 0.00020 = C(76) TO F(77) 
VIBR .0, 0.00020 = C(76) TO F(78) 
VIBR .0, 0.00020 = C(76) TO F(79) 
VIBR .0, 0.00050 = F(77) TO C(75) 
VIBR .0, 0.00050 = F(78) TO C(75) 
VIBR .0, 0.00050 = F(78) TO F(77) 
VIBR .0, 0.00050 = F(79) TO C(75) 
VIBR .0, 0.00050 = F(79) TO F(77) 
VIBR .0, 0.00050 = F(79) TO F(78) 
VIBR .0, 0.00020 = C(80) TO C(81) 
VIBR .0, 0.00050 = C(81) TO C(75) 
VIBR .0, 0.00020 = C(81) TO C(82) 
VIBR .0, 0.00020 = C(81) TO C(83) 
VIBR .0, 0.00050 = C(82) TO C(80) 
VIBR .0, 0.00050 = C(83) TO C(80) 
VIBR .0, 0.00050 = C(83) TO C(82) 
VIBR .0, 0.00050 = C(81) TO C(73) 
VIBR .0, 0.00020 = C(83) TO F(84) 
VIBR .0, 0.00020 = C(83) TO F(85) 
VIBR .0, 0.00020 = C(83) TO F(86) 
VIBR .0, 0.00050 = F(84) TO C(81) 
VIBR .0, 0.00050 = F(85) TO C(81) 
VIBR .0, 0.00050 = F(85) TO F(84) 
VIBR .0, 0.00050 = F(86) TO C(81) 
VIBR .0, 0.00050 = F(86) TO F(84) 
VIBR .0, 0.00050 = F(86) TO F(85) 
VIBR .0, 0.00020 = C(87) TO C(88) 
VIBR .0, 0.00020 = C(87) TO C(96) 
VIBR .0, 0.00050 = C(88) TO B(1) 
VIBR .0, 0.00050 = C(96) TO B(1) 
VIBR .0, 0.00050 = C(96) TO C(88) 
VIBR .0, 0.00020 = C(88) TO C(89) 
VIBR .0, 0.00050 = C(89) TO C(87) 
VIBR .0, 0.00020 = C(89) TO C(90) 
VIBR .0, 0.00020 = C(89) TO C(94) 
VIBR .0, 0.00050 = C(90) TO C(88) 
VIBR .0, 0.00050 = C(94) TO C(88) 
VIBR .0, 0.00050 = C(94) TO C(90) 
VIBR .0, 0.00020 = C(90) TO F(91) 
VIBR .0, 0.00020 = C(90) TO F(92) 
VIBR .0, 0.00020 = C(90) TO F(93) 
VIBR .0, 0.00050 = F(91) TO C(89) 
VIBR .0, 0.00050 = F(92) TO C(89) 
VIBR .0, 0.00050 = F(92) TO F(91) 
VIBR .0, 0.00050 = F(93) TO C(89) 
VIBR .0, 0.00050 = F(93) TO F(91) 
VIBR .0, 0.00050 = F(93) TO F(92) 
VIBR .0, 0.00020 = C(94) TO C(95) 
VIBR .0, 0.00050 = C(95) TO C(89) 
VIBR .0, 0.00020 = C(95) TO C(96) 
VIBR .0, 0.00020 = C(95) TO C(97) 
VIBR .0, 0.00050 = C(96) TO C(94) 
VIBR .0, 0.00050 = C(97) TO C(94) 
VIBR .0, 0.00050 = C(97) TO C(96) 
VIBR .0, 0.00050 = C(95) TO C(87) 
VIBR .0, 0.00020 = C(97) TO F(98) 
VIBR .0, 0.00020 = C(97) TO F(99) 
VIBR .0, 0.00020 = C(97) TO F(100) 
VIBR .0, 0.00050 = F(98) TO C(95) 
VIBR .0, 0.00050 = F(99) TO C(95) 
VIBR .0, 0.00050 = F(99) TO F(98) 
VIBR .0, 0.00050 = F(100) TO C(95) 
VIBR .0, 0.00050 = F(100) TO F(98) 
VIBR .0, 0.00050 = F(100) TO F(99) 
VIBR .0, 0.00020 = C(101) TO F(102) 
VIBR .0, 0.00020 = C(101) TO F(103) 
VIBR .0, 0.00020 = C(101) TO F(104) 
VIBR .0, 0.00050 = F(102) TO C(54) 
VIBR .0, 0.00050 = F(103) TO C(54) 
VIBR .0, 0.00050 = F(103) TO F(102) 
VIBR .0, 0.00050 = F(104) TO C(54) 
VIBR .0, 0.00050 = F(104) TO F(102) 
VIBR .0, 0.00050 = F(104) TO F(103) 
VIBR .0, 0.00020 = C(105) TO C(106) 
VIBR .0, 0.00020 = C(106) TO C(107) 
VIBR .0, 0.00050 = C(107) TO C(105) 
VIBR .0, 0.00020 = C(107) TO C(107,-1,1,0,1,1) 
VIBR .0, 0.00050 = C(106) TO C(107,-1,1,0,1,1) 
VIBR .0, 0.00050 = IR(1) TO C(47) 
VIBR .0, 0.00050 = C(41) TO C(47) 
VIBR .0, 0.00050 = C(41) TO IR(1) 
REM   DELU   END (DO NOT REMOVE THIS LINE) 
REM   THERMSIM   START (DO NOT REMOVE THIS LINE) 
U(IJ) .0, 0.00400 = IR(1) TO P(2) 
U(IJ) .0, 0.00400 = IR(1) TO C(1) 
U(IJ) .0, 0.00400 = IR(1) TO P(1) 
U(IJ) .0, 0.00400 = IR(1) TO C(41) 
U(IJ) .0, 0.00400 = IR(1) TO C(44) 
U(IJ) .0, 0.00400 = IR(1) TO C(45) 
U(IJ) .0, 0.00400 = IR(1) TO C(46) 
U(IJ) .0, 0.00400 = IR(1) TO C(2) 
U(IJ) .0, 0.00400 = P(2) TO C(3) 
U(IJ) .0, 0.00400 = P(2) TO C(29) 
U(IJ) .0, 0.00400 = P(2) TO C(35) 
U(IJ) .0, 0.00400 = C(3) TO C(4) 
U(IJ) .0, 0.00400 = C(3) TO C(28) 
U(IJ) .0, 0.00400 = C(4) TO C(1) 
U(IJ) .0, 0.00400 = C(4) TO C(25) 
U(IJ) .0, 0.00400 = C(1) TO C(6) 
U(IJ) .0, 0.00400 = C(6) TO C(7) 
U(IJ) .0, 0.00040 = C(6) TO C(24) 
U(IJ) .0, 0.00040 = C(7) TO C(22) 
U(IJ) .0, 0.00400 = P(1) TO C(9) 
U(IJ) .0, 0.00400 = P(1) TO C(15) 
U(IJ) .0, 0.00400 = C(9) TO C(10) 
U(IJ) .0, 0.00400 = C(9) TO C(14) 
U(IJ) .0, 0.00400 = C(10) TO C(11) 
U(IJ) .0, 0.00400 = C(11) TO C(12) 
U(IJ) .0, 0.00400 = C(12) TO C(13) 
U(IJ) .0, 0.00400 = C(13) TO C(14) 
U(IJ) .0, 0.00400 = C(15) TO C(16) 
U(IJ) .0, 0.00400 = C(15) TO C(20) 
U(IJ) .0, 0.00400 = C(16) TO C(17) 
U(IJ) .0, 0.00400 = C(17) TO C(18) 
U(IJ) .0, 0.00400 = C(18) TO C(19) 
U(IJ) .0, 0.00400 = C(19) TO C(20) 
U(IJ) .0, 0.00400 = C(21) TO C(22) 
U(IJ) .0, 0.00400 = C(22) TO C(23) 
U(IJ) .0, 0.00400 = C(23) TO C(24) 
U(IJ) .0, 0.00400 = C(25) TO C(26) 
U(IJ) .0, 0.00400 = C(26) TO C(27) 
U(IJ) .0, 0.00400 = C(27) TO C(28) 
U(IJ) .0, 0.00400 = C(29) TO C(30) 
U(IJ) .0, 0.00400 = C(29) TO C(34) 
U(IJ) .0, 0.00400 = C(30) TO C(31) 
U(IJ) .0, 0.00400 = C(31) TO C(32) 
U(IJ) .0, 0.00400 = C(32) TO C(33) 
U(IJ) .0, 0.00400 = C(33) TO C(34) 
U(IJ) .0, 0.00400 = C(35) TO C(36) 
U(IJ) .0, 0.00400 = C(35) TO C(40) 
U(IJ) .0, 0.00400 = C(36) TO C(37) 
U(IJ) .0, 0.00400 = C(37) TO C(38) 
U(IJ) .0, 0.00400 = C(38) TO C(39) 
U(IJ) .0, 0.00400 = C(39) TO C(40) 
U(IJ) .0, 0.00400 = C(41) TO C(42) 
U(IJ) .0, 0.00400 = C(41) TO C(2) 
U(IJ) .0, 0.00400 = C(42) TO C(43) 
U(IJ) .0, 0.00400 = C(43) TO C(44) 
U(IJ) .0, 0.00400 = C(44) TO C(45) 
U(IJ) .0, 0.00400 = C(45) TO C(46) 
U(IJ) .0, 0.00400 = C(46) TO C(47) 
U(IJ) .0, 0.00400 = C(47) TO C(2) 
U(IJ) .0, 0.00800 = F(48) TO C(49) 
U(IJ) .0, 0.00800 = C(49) TO F(50) 
U(IJ) .0, 0.00800 = C(49) TO F(51) 
U(IJ) .0, 0.00400 = C(49) TO C(52) 
U(IJ) .0, 0.00400 = C(52) TO C(53) 
U(IJ) .0, 0.00400 = C(52) TO C(57) 
U(IJ) .0, 0.00400 = C(53) TO C(54) 
U(IJ) .0, 0.00400 = C(54) TO C(55) 
U(IJ) .0, 0.00400 = C(54) TO C(101) 
U(IJ) .0, 0.00400 = C(55) TO C(56) 
U(IJ) .0, 0.00400 = C(56) TO C(57) 
U(IJ) .0, 0.00400 = C(56) TO B(1) 
U(IJ) .0, 0.00400 = B(1) TO C(59) 
U(IJ) .0, 0.00400 = B(1) TO C(73) 
U(IJ) .0, 0.00400 = B(1) TO C(87) 
U(IJ) .0, 0.00400 = C(59) TO C(60) 
U(IJ) .0, 0.00400 = C(59) TO C(64) 
U(IJ) .0, 0.00400 = C(60) TO C(61) 
U(IJ) .0, 0.00400 = C(61) TO C(62) 
U(IJ) .0, 0.00400 = C(61) TO C(69) 
U(IJ) .0, 0.00400 = C(62) TO C(63) 
U(IJ) .0, 0.00400 = C(63) TO C(64) 
U(IJ) .0, 0.00400 = C(63) TO C(65) 
U(IJ) .0, 0.00800 = C(65) TO F(66) 
U(IJ) .0, 0.00800 = C(65) TO F(67) 
U(IJ) .0, 0.00800 = C(65) TO F(68) 
U(IJ) .0, 0.00800 = C(69) TO F(70) 
U(IJ) .0, 0.00800 = C(69) TO F(71) 
U(IJ) .0, 0.00800 = C(69) TO F(72) 
U(IJ) .0, 0.00400 = C(73) TO C(74) 
U(IJ) .0, 0.00400 = C(73) TO C(82) 
U(IJ) .0, 0.00400 = C(74) TO C(75) 
U(IJ) .0, 0.00400 = C(75) TO C(76) 
U(IJ) .0, 0.00400 = C(75) TO C(80) 
U(IJ) .0, 0.00800 = C(76) TO F(77) 
U(IJ) .0, 0.00800 = C(76) TO F(78) 
U(IJ) .0, 0.00800 = C(76) TO F(79) 
U(IJ) .0, 0.00400 = C(80) TO C(81) 
U(IJ) .0, 0.00400 = C(81) TO C(82) 
U(IJ) .0, 0.00400 = C(81) TO C(83) 
U(IJ) .0, 0.00800 = C(83) TO F(84) 
U(IJ) .0, 0.00800 = C(83) TO F(85) 
U(IJ) .0, 0.00800 = C(83) TO F(86) 
U(IJ) .0, 0.00400 = C(87) TO C(88) 
U(IJ) .0, 0.00400 = C(87) TO C(96) 
U(IJ) .0, 0.00400 = C(88) TO C(89) 
U(IJ) .0, 0.00400 = C(89) TO C(90) 
U(IJ) .0, 0.00400 = C(89) TO C(94) 
U(IJ) .0, 0.00800 = C(90) TO F(91) 
U(IJ) .0, 0.00800 = C(90) TO F(92) 
U(IJ) .0, 0.00800 = C(90) TO F(93) 
U(IJ) .0, 0.00400 = C(94) TO C(95) 
U(IJ) .0, 0.00400 = C(95) TO C(96) 
U(IJ) .0, 0.00400 = C(95) TO C(97) 
U(IJ) .0, 0.00800 = C(97) TO F(98) 
U(IJ) .0, 0.00800 = C(97) TO F(99) 
U(IJ) .0, 0.00800 = C(97) TO F(100) 
U(IJ) .0, 0.00800 = C(101) TO F(102) 
U(IJ) .0, 0.00800 = C(101) TO F(103) 
U(IJ) .0, 0.00800 = C(101) TO F(104) 
U(IJ) .0, 0.00800 = C(105) TO C(106) 
U(IJ) .0, 0.00400 = C(106) TO C(107) 
U(IJ) .0, 0.00400 = C(107) TO C(107,-1,1,0,1,1) 
REM   THERMSIM   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
####################################################################### 
# 
# 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_Compound4
_database_code_depnum_ccdc_archive 'CCDC 1568125'
_audit_update_record             
;
2017-10-20 deposited with the CCDC.
2017-10-24 downloaded from the CCDC.
;
_audit_creation_date             2017-09-23
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title CCDC_1568125_Compound_4
_chemical_name_systematic        .
_chemical_melting_point          .

_cell_length_a                   20.144(2)
_cell_length_b                   20.626(2)
_cell_length_c                   21.132(3)
_cell_angle_alpha                104.677(3)
_cell_angle_beta                 100.375(3)
_cell_angle_gamma                95.711(3)
_cell_volume                     8257.0(17)

_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 0.0033 0.0016 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'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 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 0.1023 0.0942 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 -1.4442 7.9887 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

# Given Formula = C87 H73 B1 F24 Ir1 P3 
# Dc =      1.50 Fooo =   3752.00 Mu =     17.74 M =   1870.44
# Found Formula = C87 H73 B1 F24 Ir1 P3 
# Dc =      1.50 FOOO =   3752.00 Mu =     17.74 M =   1870.45

_chemical_formula_sum            'C87 H73 B1 F24 Ir1 P3'
_chemical_formula_moiety         'C87 H73 B1 F24 Ir1 P3'
_chemical_compound_source        .
_chemical_formula_weight         1870.45


_cell_measurement_reflns_used    33867
_cell_measurement_theta_min      2.133
_cell_measurement_theta_max      26.460
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_min          0.144
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_max          0.271

_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             3752
_exptl_absorpt_coefficient_mu    1.774

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6400
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Bruker SADABS'
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_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            119120
_reflns_number_total             33867
_diffrn_reflns_av_R_equivalents  0.126
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 33867 
# Theoretical number of reflections is about 68178 


_diffrn_reflns_theta_min         2.133
_diffrn_reflns_theta_max         26.460
_diffrn_measured_fraction_theta_max 0.994

_diffrn_reflns_theta_full        25.931
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_reflns_limit_h_min              -25
_reflns_limit_h_max              24
_reflns_limit_k_min              -25
_reflns_limit_k_max              24
_reflns_limit_l_min              0
_reflns_limit_l_max              26

_oxford_diffrn_Wilson_B_factor   1.35
_oxford_diffrn_Wilson_scale      867.39

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

_refine_diff_density_min         -3.93
_refine_diff_density_max         5.47


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


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         33702
_refine_ls_number_restraints     2487
_refine_ls_number_parameters     2170
_oxford_refine_ls_R_factor_ref   0.1240
_refine_ls_wR_factor_ref         0.1801
_refine_ls_goodness_of_fit_ref   1.0259
_refine_ls_shift/su_max          0.0035759
_refine_ls_shift/su_mean         0.0000293


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        33744
_refine_ls_R_factor_all          0.1245
_refine_ls_wR_factor_all         0.1812

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                21251
_refine_ls_R_factor_gt           0.0680
_refine_ls_wR_factor_gt          0.1435

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² +*****P] 
 ,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 0.801861(17) 0.833387(16) 0.232903(16) 0.0173 1.0000 Uani . U . . . .
P2 P 0.80365(11) 0.78297(11) 0.31937(11) 0.0191 1.0000 Uani . U . . . .
C3 C 0.7744(4) 0.6949(4) 0.2722(4) 0.0170 1.0000 Uani . U . . . .
C4 C 0.7457(4) 0.6429(4) 0.2936(4) 0.0210 1.0000 Uani . U . . . .
C5 C 0.7185(5) 0.5801(4) 0.2484(5) 0.0268 1.0000 Uani . U . . . .
C6 C 0.7217(5) 0.5705(4) 0.1826(5) 0.0269 1.0000 Uani . U . . . .
C7 C 0.7512(5) 0.6206(4) 0.1606(4) 0.0255 1.0000 Uani . U . . . .
C8 C 0.7801(4) 0.6831(4) 0.2049(4) 0.0178 1.0000 Uani . U . . . .
C1 C 0.8126(4) 0.7413(4) 0.1872(4) 0.0200 1.0000 Uani . U . . . .
C10 C 0.8495(4) 0.7265(4) 0.1319(4) 0.0210 1.0000 Uani . U . . . .
C11 C 0.8642(4) 0.7796(4) 0.1039(4) 0.0221 1.0000 Uani . U . . . .
P1 P 0.82950(12) 0.85540(11) 0.14019(11) 0.0207 1.0000 Uani . U . . . .
C13 C 0.7616(4) 0.8563(4) 0.0707(4) 0.0206 1.0000 Uani . U . . . .
C14 C 0.7725(5) 0.8779(4) 0.0162(4) 0.0240 1.0000 Uani . U . . . .
C15 C 0.7187(5) 0.8742(5) -0.0369(4) 0.0290 1.0000 Uani . U . . . .
C16 C 0.6536(5) 0.8468(5) -0.0355(5) 0.0337 1.0000 Uani . U . . . .
C17 C 0.6420(5) 0.8231(5) 0.0180(5) 0.0320 1.0000 Uani . U . . . .
C18 C 0.6960(4) 0.8281(4) 0.0705(4) 0.0235 1.0000 Uani . U . . . .
C19 C 0.8978(5) 0.9238(5) 0.1503(4) 0.0268 1.0000 Uani . U . . . .
C20 C 0.8897(5) 0.9842(5) 0.1343(5) 0.0302 1.0000 Uani . U . . . .
C21 C 0.9441(5) 1.0348(5) 0.1485(5) 0.0386 1.0000 Uani . U . . . .
C22 C 1.0079(6) 1.0271(6) 0.1790(6) 0.0456 1.0000 Uani . U . . . .
C23 C 1.0176(5) 0.9684(6) 0.1964(5) 0.0420 1.0000 Uani . U . . . .
C24 C 0.9633(5) 0.9158(5) 0.1811(5) 0.0342 1.0000 Uani . U . . . .
C25 C 0.8997(5) 0.7726(5) 0.0532(5) 0.0304 1.0000 Uani . U . . . .
C26 C 0.9220(5) 0.7120(5) 0.0290(5) 0.0357 1.0000 Uani . U . . . .
C27 C 0.9089(5) 0.6584(5) 0.0565(5) 0.0334 1.0000 Uani . U . . . .
C28 C 0.8745(5) 0.6659(5) 0.1078(5) 0.0287 1.0000 Uani . U . . . .
C29 C 0.7545(5) 0.7947(4) 0.3849(4) 0.0233 1.0000 Uani . U . . . .
C30 C 0.7817(6) 0.8325(5) 0.4494(4) 0.0366 1.0000 Uani . U . . . .
C31 C 0.7406(7) 0.8383(6) 0.4972(5) 0.0472 1.0000 Uani . U . . . .
C32 C 0.6749(7) 0.8055(7) 0.4801(6) 0.0548 1.0000 Uani . U . . . .
C33 C 0.6469(6) 0.7679(6) 0.4174(6) 0.0437 1.0000 Uani . U . . . .
C34 C 0.6855(5) 0.7637(5) 0.3693(5) 0.0335 1.0000 Uani . U . . . .
C35 C 0.8893(5) 0.7849(4) 0.3656(4) 0.0246 1.0000 Uani . U . . . .
C36 C 0.9444(5) 0.8277(4) 0.3589(4) 0.0263 1.0000 Uani . U . . . .
C37 C 1.0081(5) 0.8311(5) 0.3959(5) 0.0366 1.0000 Uani . U . . . .
C38 C 1.0200(5) 0.7906(5) 0.4388(5) 0.0408 1.0000 Uani . U . . . .
C39 C 0.9672(5) 0.7473(5) 0.4451(5) 0.0383 1.0000 Uani . U . . . .
C40 C 0.9019(5) 0.7448(5) 0.4095(5) 0.0287 1.0000 Uani . U . . . .
P3 P 0.76601(12) 0.94091(11) 0.27912(11) 0.0215 1.0000 Uani . U . . . .
C42 C 0.6928(4) 0.9329(4) 0.3205(4) 0.0229 1.0000 Uani . U . . . .
C43 C 0.6321(5) 0.8792(5) 0.2767(5) 0.0316 1.0000 Uani . U . . . .
C44 C 0.5770(5) 0.8701(5) 0.3149(6) 0.0380 1.0000 Uani . U . . . .
C45 C 0.5545(5) 0.9363(6) 0.3449(6) 0.0421 1.0000 Uani . U . . . .
C46 C 0.6140(5) 0.9885(5) 0.3890(5) 0.0346 1.0000 Uani . U . . . .
C47 C 0.6690(5) 0.9987(4) 0.3512(5) 0.0268 1.0000 Uani . U . . . .
C48 C 0.7457(6) 0.9944(5) 0.2214(5) 0.0354 1.0000 Uani . U . . . .
C49 C 0.7596(7) 1.0719(5) 0.2529(6) 0.0535 1.0000 Uani . U . . . .
C50 C 0.7495(9) 1.1088(6) 0.1976(8) 0.0771 1.0000 Uani . U . . . .
C51 C 0.6806(10) 1.0871(8) 0.1514(8) 0.0858 1.0000 Uani . U . . . .
C52 C 0.6734(7) 0.9738(6) 0.1766(5) 0.0490 1.0000 Uani . U . . . .
C53 C 0.6652(8) 1.0092(7) 0.1209(6) 0.0702 1.0000 Uani . U . . . .
C54 C 0.8340(5) 0.9975(5) 0.3459(5) 0.0329 1.0000 Uani . U . . . .
C55 C 0.9001(5) 1.0051(5) 0.3197(5) 0.0351 1.0000 Uani . U . . . .
C56 C 0.9555(6) 1.0555(6) 0.3698(6) 0.0544 1.0000 Uani . U . . . .
C57 C 0.9694(6) 1.0384(7) 0.4335(6) 0.0587 1.0000 Uani . U . . . .
C58 C 0.9035(5) 1.0304(6) 0.4618(5) 0.0434 1.0000 Uani . U . . . .
C59 C 0.8485(5) 0.9793(6) 0.4087(5) 0.0402 1.0000 Uani . U . . . .
Ir2 Ir 0.277292(18) 0.588452(17) 0.195623(17) 0.0214 1.0000 Uani . U . . . .
P5 P 0.33636(12) 0.67643(12) 0.17052(12) 0.0248 1.0000 Uani . U . . . .
C62 C 0.3065(4) 0.6535(5) 0.0801(4) 0.0266 1.0000 Uani . U . . . .
C63 C 0.2827(5) 0.5840(5) 0.0537(5) 0.0300 1.0000 Uani . U . . . .
C2 C 0.2803(5) 0.5443(5) 0.1027(5) 0.0319 1.0000 Uani . U . . . .
C65 C 0.2780(5) 0.4703(5) 0.0786(5) 0.0301 1.0000 Uani . U . . . .
C66 C 0.3104(5) 0.4392(5) 0.0286(5) 0.0368 1.0000 Uani . U . . . .
C67 C 0.3071(5) 0.3691(5) 0.0118(5) 0.0379 1.0000 Uani . U . . . .
C68 C 0.2667(5) 0.3302(5) 0.0408(5) 0.0384 1.0000 Uani . U . . . .
C69 C 0.2358(5) 0.3618(5) 0.0914(5) 0.0338 1.0000 Uani . U . . . .
C70 C 0.2440(5) 0.4314(5) 0.1106(5) 0.0297 1.0000 Uani . U . . . .
P4 P 0.21074(12) 0.48479(11) 0.17737(12) 0.0249 1.0000 Uani . U . . . .
C72 C 0.2025(5) 0.4339(4) 0.2354(5) 0.0262 1.0000 Uani . U . . . .
C73 C 0.2526(5) 0.3943(5) 0.2489(5) 0.0300 1.0000 Uani . U . . . .
C74 C 0.2476(5) 0.3561(5) 0.2934(5) 0.0354 1.0000 Uani . U . . . .
C75 C 0.1945(5) 0.3584(5) 0.3260(5) 0.0349 1.0000 Uani . U . . . .
C76 C 0.1446(5) 0.3969(5) 0.3136(5) 0.0323 1.0000 Uani . U . . . .
C77 C 0.1477(5) 0.4340(4) 0.2674(5) 0.0303 1.0000 Uani . U . . . .
C78 C 0.1212(5) 0.4837(5) 0.1369(5) 0.0303 1.0000 Uani . U . . . .
C79 C 0.0751(5) 0.4230(5) 0.1160(5) 0.0399 1.0000 Uani . U . . . .
C80 C 0.0083(5) 0.4230(6) 0.0834(5) 0.0449 1.0000 Uani . U . . . .
C81 C -0.0112(6) 0.4813(8) 0.0703(7) 0.0615 1.0000 Uani . U . . . .
C82 C 0.0350(7) 0.5428(7) 0.0949(7) 0.0620 1.0000 Uani . U . . . .
C83 C 0.0994(6) 0.5399(6) 0.1240(6) 0.0517 1.0000 Uani . U . . . .
C84 C 0.2564(5) 0.5592(5) -0.0155(5) 0.0347 1.0000 Uani . U . . . .
C85 C 0.2550(5) 0.6029(6) -0.0553(5) 0.0391 1.0000 Uani . U . . . .
C86 C 0.2795(5) 0.6711(6) -0.0283(5) 0.0410 1.0000 Uani . U . . . .
C87 C 0.3049(5) 0.6971(5) 0.0399(5) 0.0338 1.0000 Uani . U . . . .
C88 C 0.3232(5) 0.7653(5) 0.1957(5) 0.0274 1.0000 Uani . U . . . .
C89 C 0.3745(5) 0.8185(5) 0.2314(5) 0.0357 1.0000 Uani . U . . . .
C90 C 0.3601(6) 0.8840(5) 0.2460(6) 0.0445 1.0000 Uani . U . . . .
C91 C 0.2975(6) 0.8973(6) 0.2291(6) 0.0457 1.0000 Uani . U . . . .
C92 C 0.2442(6) 0.8453(6) 0.1945(6) 0.0461 1.0000 Uani . U . . . .
C93 C 0.2570(5) 0.7776(5) 0.1760(6) 0.0380 1.0000 Uani . U . . . .
C94 C 0.4290(5) 0.6791(4) 0.1784(5) 0.0274 1.0000 Uani . U . . . .
C95 C 0.4648(5) 0.7196(5) 0.1491(5) 0.0349 1.0000 Uani . U . . . .
C96 C 0.5341(5) 0.7189(6) 0.1524(5) 0.0408 1.0000 Uani . U . . . .
C97 C 0.5677(5) 0.6773(6) 0.1839(6) 0.0459 1.0000 Uani . U . . . .
C98 C 0.5312(6) 0.6371(6) 0.2132(6) 0.0468 1.0000 Uani . U . . . .
C99 C 0.4632(5) 0.6381(5) 0.2107(5) 0.0373 1.0000 Uani . U . . . .
P6 P 0.27107(12) 0.64125(12) 0.31012(11) 0.0251 1.0000 Uani . U . . . .
C101 C 0.2895(5) 0.5864(5) 0.3659(4) 0.0294 1.0000 Uani . U . . . .
C102 C 0.2905(6) 0.6188(6) 0.4396(5) 0.0456 1.0000 Uani . U . . . .
C103 C 0.3001(7) 0.5680(6) 0.4805(5) 0.0587 1.0000 Uani . U . . . .
C104 C 0.3615(7) 0.5341(7) 0.4704(6) 0.0627 1.0000 Uani . U . . . .
C105 C 0.3590(6) 0.5005(6) 0.3994(6) 0.0498 1.0000 Uani . U . . . .
C106 C 0.3508(5) 0.5501(5) 0.3557(5) 0.0373 1.0000 Uani . U . . . .
C107 C 0.1857(5) 0.6633(5) 0.3198(5) 0.0341 1.0000 Uani . U . . . .
C108 C 0.1607(6) 0.7059(5) 0.2724(6) 0.0421 1.0000 Uani . U . . . .
C109 C 0.0944(6) 0.7314(6) 0.2841(7) 0.0531 1.0000 Uani . U . . . .
C110 C 0.0403(6) 0.6751(6) 0.2842(7) 0.0553 1.0000 Uani . U . . . .
C111 C 0.0670(6) 0.6336(6) 0.3308(6) 0.0480 1.0000 Uani . U . . . .
C112 C 0.1311(5) 0.6057(5) 0.3149(6) 0.0413 1.0000 Uani . U . . . .
C113 C 0.3234(5) 0.7256(5) 0.3499(5) 0.0337 1.0000 Uani . U . . . .
C114 C 0.3993(6) 0.7199(6) 0.3719(5) 0.0449 1.0000 Uani . U . . . .
C115 C 0.4438(6) 0.7910(6) 0.4024(6) 0.0493 1.0000 Uani . U . . . .
C116 C 0.4180(7) 0.8333(6) 0.4582(7) 0.0583 1.0000 Uani . U . . . .
C117 C 0.3451(6) 0.8402(6) 0.4356(6) 0.0519 1.0000 Uani . U . . . .
C118 C 0.3004(6) 0.7744(6) 0.4075(5) 0.0490 1.0000 Uani . U . . . .
F119 F 0.5213(4) 0.5200(5) 0.4068(5) 0.0976 1.0000 Uani . U . . . .
C120 C 0.5488(5) 0.5363(5) 0.3591(5) 0.0356 1.0000 Uani . U . . . .
F121 F 0.5051(3) 0.5110(4) 0.3029(3) 0.0620 1.0000 Uani . U . . . .
F122 F 0.5512(4) 0.6023(3) 0.3738(4) 0.0754 1.0000 Uani . U . . . .
C123 C 0.6173(4) 0.5138(4) 0.3596(4) 0.0227 1.0000 Uani . U . . . .
C124 C 0.6230(4) 0.4537(4) 0.3154(4) 0.0197 1.0000 Uani . U . . . .
C125 C 0.6853(4) 0.4306(4) 0.3131(4) 0.0191 1.0000 Uani . U . . . .
C126 C 0.7406(4) 0.4698(5) 0.3618(4) 0.0240 1.0000 Uani . U . . . .
C127 C 0.7348(5) 0.5310(5) 0.4063(4) 0.0306 1.0000 Uani . U . . . .
C128 C 0.6736(5) 0.5532(4) 0.4043(4) 0.0266 1.0000 Uani . U . . . .
C129 C 0.7981(3) 0.5723(3) 0.4540(3) 0.0457 1.0000 Uani D U . . . .
B1 B 0.6934(5) 0.3603(5) 0.2583(5) 0.0225 1.0000 Uani . U . . . .
C134 C 0.6381(4) 0.3431(4) 0.1866(4) 0.0182 1.0000 Uani . U . . . .
C135 C 0.6117(4) 0.3943(4) 0.1612(4) 0.0204 1.0000 Uani . U . . . .
C136 C 0.5690(4) 0.3798(5) 0.0979(4) 0.0244 1.0000 Uani . U . . . .
C137 C 0.5540(4) 0.3141(5) 0.0563(4) 0.0267 1.0000 Uani . U . . . .
C138 C 0.5802(4) 0.2633(4) 0.0801(4) 0.0224 1.0000 Uani . U . . . .
C139 C 0.6206(4) 0.2783(4) 0.1445(4) 0.0195 1.0000 Uani . U . . . .
C140 C 0.5685(5) 0.1928(5) 0.0365(5) 0.0320 1.0000 Uani . U . . . .
F141 F 0.5372(4) 0.1488(3) 0.0602(3) 0.0596 1.0000 Uani . U . . . .
F142 F 0.6270(3) 0.1715(3) 0.0254(3) 0.0433 1.0000 Uani . U . . . .
F143 F 0.5304(3) 0.1863(3) -0.0253(3) 0.0492 1.0000 Uani . U . . . .
C144 C 0.5410(6) 0.4353(6) 0.0733(6) 0.0429 1.0000 Uani . U . . . .
F145 F 0.4863(4) 0.4173(4) 0.0291(5) 0.1012 1.0000 Uani . U . . . .
F146 F 0.5256(8) 0.4818(5) 0.1196(5) 0.1528 1.0000 Uani . U . . . .
F147 F 0.5832(4) 0.4702(6) 0.0540(7) 0.1466 1.0000 Uani . U . . . .
C148 C 0.6882(4) 0.3014(4) 0.2969(4) 0.0201 1.0000 Uani . U . . . .
C149 C 0.7432(4) 0.2888(5) 0.3385(5) 0.0254 1.0000 Uani . U . . . .
C150 C 0.7371(5) 0.2417(5) 0.3747(5) 0.0312 1.0000 Uani . U . . . .
C151 C 0.8002(6) 0.2313(6) 0.4195(6) 0.0444 1.0000 Uani . U . . . .
F152 F 0.8505(3) 0.2166(4) 0.3885(4) 0.0679 1.0000 Uani . U . . . .
F153 F 0.8274(4) 0.2870(4) 0.4693(4) 0.0699 1.0000 Uani . U . . . .
F154 F 0.7892(4) 0.1819(5) 0.4473(5) 0.0910 1.0000 Uani . U . . . .
C155 C 0.6769(5) 0.2041(5) 0.3695(5) 0.0289 1.0000 Uani . U . . . .
C156 C 0.6195(5) 0.2134(4) 0.3270(5) 0.0254 1.0000 Uani . U . . . .
C157 C 0.6258(4) 0.2618(4) 0.2926(4) 0.0221 1.0000 Uani . U . . . .
C158 C 0.5522(5) 0.1722(5) 0.3203(6) 0.0362 1.0000 Uani . U . . . .
F159 F 0.5062(3) 0.1737(3) 0.2686(4) 0.0527 1.0000 Uani . U . . . .
F160 F 0.5569(3) 0.1087(3) 0.3176(5) 0.0696 1.0000 Uani . U . . . .
F161 F 0.5247(4) 0.1954(4) 0.3740(4) 0.0722 1.0000 Uani . U . . . .
C162 C 0.7675(4) 0.3674(4) 0.2357(4) 0.0200 1.0000 Uani . U . . . .
C163 C 0.7914(4) 0.3091(5) 0.2038(5) 0.0261 1.0000 Uani . U . . . .
C164 C 0.8496(5) 0.3111(5) 0.1781(5) 0.0308 1.0000 Uani . U . . . .
C165 C 0.8892(5) 0.3732(5) 0.1844(5) 0.0313 1.0000 Uani . U . . . .
C166 C 0.8668(4) 0.4321(5) 0.2169(5) 0.0282 1.0000 Uani . U . . . .
C167 C 0.8069(4) 0.4289(4) 0.2406(4) 0.0240 1.0000 Uani . U . . . .
C168 C 0.9060(5) 0.4992(6) 0.2231(6) 0.0429 1.0000 Uani . U . . . .
F169 F 0.9728(3) 0.4970(3) 0.2275(3) 0.0510 1.0000 Uani . U . . . .
F170 F 0.8990(3) 0.5468(3) 0.2751(4) 0.0684 1.0000 Uani . U . . . .
F171 F 0.8847(4) 0.5210(4) 0.1685(4) 0.0681 1.0000 Uani . U . . . .
C172 C 0.8682(6) 0.2459(6) 0.1391(6) 0.0462 1.0000 Uani . U . . . .
F173 F 0.9073(4) 0.2191(4) 0.1799(4) 0.0710 1.0000 Uani . U . . . .
F174 F 0.9027(4) 0.2559(4) 0.0929(4) 0.0679 1.0000 Uani . U . . . .
F175 F 0.8143(4) 0.1989(3) 0.1068(4) 0.0636 1.0000 Uani . U . . . .
F176 F 0.1443(3) 0.9061(3) 0.3068(3) 0.0622 1.0000 Uani . U . . . .
C177 C 0.1707(5) 0.9515(5) 0.3659(5) 0.0356 1.0000 Uani . U . . . .
F178 F 0.1837(3) 0.9166(4) 0.4102(4) 0.0678 1.0000 Uani . U . . . .
F179 F 0.1201(3) 0.9843(3) 0.3793(4) 0.0596 1.0000 Uani . U . . . .
C180 C 0.2320(4) 0.9979(4) 0.3636(4) 0.0237 1.0000 Uani . U . . . .
C181 C 0.2243(4) 1.0398(4) 0.3214(4) 0.0220 1.0000 Uani . U . . . .
C182 C 0.2788(4) 1.0836(4) 0.3161(4) 0.0230 1.0000 Uani . U . . . .
C183 C 0.3426(4) 1.0807(4) 0.3524(4) 0.0213 1.0000 Uani . U . . . .
C184 C 0.3496(4) 1.0387(5) 0.3945(4) 0.0246 1.0000 Uani . U . . . .
C185 C 0.2950(5) 0.9969(4) 0.4012(4) 0.0250 1.0000 Uani . U . . . .
C186 C 0.4198(5) 1.0410(5) 0.4361(5) 0.0331 1.0000 Uani . U . . . .
F187 F 0.4694(3) 1.0586(3) 0.4093(3) 0.0467 1.0000 Uani . U . . . .
F188 F 0.4301(3) 1.0905(4) 0.4963(3) 0.0576 1.0000 Uani . U . . . .
F189 F 0.4282(3) 0.9861(3) 0.4532(4) 0.0597 1.0000 Uani . U . . . .
B2 B 0.2700(5) 1.1273(5) 0.2619(5) 0.0258 1.0000 Uani . U . . . .
C191 C 0.1976(4) 1.1553(4) 0.2552(4) 0.0244 1.0000 Uani . U . . . .
C192 C 0.1673(5) 1.1723(5) 0.1981(5) 0.0308 1.0000 Uani . U . . . .
C193 C 0.1060(5) 1.2016(5) 0.1950(5) 0.0368 1.0000 Uani . U . . . .
C194 C 0.0753(5) 1.2137(5) 0.2490(6) 0.0375 1.0000 Uani . U . . . .
C195 C 0.1041(5) 1.1992(5) 0.3052(5) 0.0297 1.0000 Uani . U . . . .
C196 C 0.1635(5) 1.1707(4) 0.3088(5) 0.0268 1.0000 Uani . U . . . .
C197 C 0.0723(5) 1.2164(6) 0.3661(6) 0.0407 1.0000 Uani . U . . . .
F198 F 0.0871(3) 1.1776(3) 0.4062(3) 0.0508 1.0000 Uani . U . . . .
F199 F 0.0050(3) 1.2100(4) 0.3500(4) 0.0652 1.0000 Uani . U . . . .
F200 F 0.0926(4) 1.2808(4) 0.4027(4) 0.0749 1.0000 Uani . U . . . .
C201 C 0.0761(6) 1.2173(7) 0.1313(6) 0.0523 1.0000 Uani . U . . . .
F202 F 0.0478(4) 1.2739(4) 0.1437(4) 0.0752 1.0000 Uani . U . . . .
F203 F 0.0268(4) 1.1692(4) 0.0933(3) 0.0674 1.0000 Uani . U . . . .
F204 F 0.1215(4) 1.2296(5) 0.0975(4) 0.0934 1.0000 Uani . U . . . .
C205 C 0.3280(4) 1.1955(4) 0.2825(4) 0.0211 1.0000 Uani . U . . . .
C206 C 0.3525(4) 1.2214(4) 0.2355(4) 0.0216 1.0000 Uani . U . . . .
C207 C 0.3999(4) 1.2807(4) 0.2536(4) 0.0218 1.0000 Uani . U . . . .
C208 C 0.4246(4) 1.3164(4) 0.3204(4) 0.0227 1.0000 Uani . U . . . .
C209 C 0.3995(4) 1.2909(4) 0.3678(4) 0.0229 1.0000 Uani . U . . . .
C210 C 0.3522(4) 1.2330(4) 0.3493(4) 0.0226 1.0000 Uani . U . . . .
C211 C 0.4235(5) 1.3275(5) 0.4400(5) 0.0338 1.0000 Uani . U . . . .
F212 F 0.3712(3) 1.3459(4) 0.4675(3) 0.0617 1.0000 Uani . U . . . .
F213 F 0.4668(4) 1.3839(3) 0.4521(3) 0.0586 1.0000 Uani . U . . . .
F214 F 0.4517(4) 1.2900(3) 0.4756(3) 0.0591 1.0000 Uani . U . . . .
C215 C 0.4241(5) 1.3060(5) 0.1998(5) 0.0329 1.0000 Uani . U . . . .
F216 F 0.3756(3) 1.3046(4) 0.1505(3) 0.0557 1.0000 Uani . U . . . .
F217 F 0.4648(4) 1.2648(4) 0.1710(4) 0.0687 1.0000 Uani . U . . . .
F218 F 0.4611(5) 1.3645(4) 0.2211(3) 0.0873 1.0000 Uani . U . . . .
C219 C 0.2768(5) 1.0728(4) 0.1929(5) 0.0292 1.0000 Uani . U . . . .
C220 C 0.3418(5) 1.0609(5) 0.1818(5) 0.0334 1.0000 Uani . U . . . .
C221 C 0.3503(7) 1.0105(6) 0.1260(6) 0.0561 1.0000 Uani . U . . . .
C222 C 0.2933(7) 0.9684(5) 0.0826(5) 0.0515 1.0000 Uani . U . . . .
C223 C 0.2299(8) 0.9789(7) 0.0948(6) 0.0670 1.0000 Uani . U . . . .
C224 C 0.2215(6) 1.0301(5) 0.1470(5) 0.0391 1.0000 Uani . U . . . .
C225 C 0.1684(4) 0.9364(4) 0.0466(3) 0.0825 1.0000 Uani D U . . . .
C229 C 0.4189(3) 1.0019(4) 0.1172(4) 0.0728 1.0000 Uani D U . . . .
H41 H 0.7446 0.6506 0.3393 0.0242 1.0000 Uiso . . . . . .
H51 H 0.6986 0.5447 0.2634 0.0319 1.0000 Uiso . . . . . .
H61 H 0.7029 0.5280 0.1513 0.0331 1.0000 Uiso . . . . . .
H71 H 0.7522 0.6128 0.1152 0.0302 1.0000 Uiso . . . . . .
H141 H 0.8180 0.8948 0.0150 0.0308 1.0000 Uiso . . . . . .
H151 H 0.7262 0.8900 -0.0733 0.0329 1.0000 Uiso . . . . . .
H161 H 0.6164 0.8451 -0.0713 0.0401 1.0000 Uiso . . . . . .
H171 H 0.5983 0.8030 0.0184 0.0392 1.0000 Uiso . . . . . .
H181 H 0.6884 0.8113 0.1072 0.0278 1.0000 Uiso . . . . . .
H201 H 0.8466 0.9899 0.1132 0.0380 1.0000 Uiso . . . . . .
H211 H 0.9373 1.0756 0.1370 0.0471 1.0000 Uiso . . . . . .
H221 H 1.0451 1.0623 0.1882 0.0552 1.0000 Uiso . . . . . .
H231 H 1.0613 0.9626 0.2178 0.0510 1.0000 Uiso . . . . . .
H241 H 0.9699 0.8743 0.1919 0.0409 1.0000 Uiso . . . . . .
H251 H 0.9089 0.8097 0.0357 0.0392 1.0000 Uiso . . . . . .
H261 H 0.9456 0.7061 -0.0064 0.0421 1.0000 Uiso . . . . . .
H271 H 0.9231 0.6154 0.0394 0.0402 1.0000 Uiso . . . . . .
H281 H 0.8669 0.6295 0.1271 0.0351 1.0000 Uiso . . . . . .
H301 H 0.8278 0.8549 0.4609 0.0470 1.0000 Uiso . . . . . .
H311 H 0.7578 0.8656 0.5409 0.0592 1.0000 Uiso . . . . . .
H321 H 0.6481 0.8090 0.5133 0.0682 1.0000 Uiso . . . . . .
H331 H 0.6011 0.7443 0.4062 0.0541 1.0000 Uiso . . . . . .
H341 H 0.6648 0.7393 0.3243 0.0419 1.0000 Uiso . . . . . .
H361 H 0.9367 0.8542 0.3286 0.0319 1.0000 Uiso . . . . . .
H371 H 1.0445 0.8608 0.3913 0.0443 1.0000 Uiso . . . . . .
H381 H 1.0642 0.7932 0.4647 0.0491 1.0000 Uiso . . . . . .
H391 H 0.9755 0.7174 0.4726 0.0472 1.0000 Uiso . . . . . .
H401 H 0.8648 0.7165 0.4155 0.0363 1.0000 Uiso . . . . . .
H421 H 0.7107 0.9151 0.3586 0.0280 1.0000 Uiso . . . . . .
H431 H 0.6129 0.8934 0.2376 0.0391 1.0000 Uiso . . . . . .
H432 H 0.6481 0.8360 0.2610 0.0390 1.0000 Uiso . . . . . .
H441 H 0.5941 0.8504 0.3508 0.0462 1.0000 Uiso . . . . . .
H442 H 0.5380 0.8388 0.2853 0.0461 1.0000 Uiso . . . . . .
H451 H 0.5351 0.9543 0.3078 0.0531 1.0000 Uiso . . . . . .
H452 H 0.5193 0.9298 0.3703 0.0531 1.0000 Uiso . . . . . .
H461 H 0.5981 1.0315 0.4056 0.0420 1.0000 Uiso . . . . . .
H462 H 0.6332 0.9726 0.4271 0.0419 1.0000 Uiso . . . . . .
H472 H 0.7077 1.0315 0.3809 0.0329 1.0000 Uiso . . . . . .
H471 H 0.6499 1.0180 0.3155 0.0330 1.0000 Uiso . . . . . .
H481 H 0.7769 0.9849 0.1895 0.0439 1.0000 Uiso . . . . . .
H491 H 0.8065 1.0851 0.2806 0.0651 1.0000 Uiso . . . . . .
H492 H 0.7283 1.0844 0.2829 0.0651 1.0000 Uiso . . . . . .
H501 H 0.7585 1.1584 0.2194 0.0970 1.0000 Uiso . . . . . .
H502 H 0.7850 1.0984 0.1716 0.0970 1.0000 Uiso . . . . . .
H511 H 0.6783 1.1098 0.1164 0.1072 1.0000 Uiso . . . . . .
H512 H 0.6451 1.1012 0.1774 0.1070 1.0000 Uiso . . . . . .
H522 H 0.6398 0.9864 0.2041 0.0610 1.0000 Uiso . . . . . .
H521 H 0.6634 0.9241 0.1576 0.0612 1.0000 Uiso . . . . . .
H532 H 0.6958 0.9947 0.0908 0.0930 1.0000 Uiso . . . . . .
H531 H 0.6177 0.9956 0.0932 0.0930 1.0000 Uiso . . . . . .
H541 H 0.8200 1.0432 0.3569 0.0430 1.0000 Uiso . . . . . .
H551 H 0.8900 1.0192 0.2785 0.0433 1.0000 Uiso . . . . . .
H552 H 0.9155 0.9610 0.3089 0.0430 1.0000 Uiso . . . . . .
H561 H 0.9972 1.0567 0.3523 0.0681 1.0000 Uiso . . . . . .
H562 H 0.9421 1.1022 0.3779 0.0681 1.0000 Uiso . . . . . .
H572 H 1.0030 1.0744 0.4660 0.0789 1.0000 Uiso . . . . . .
H571 H 0.9882 0.9962 0.4260 0.0791 1.0000 Uiso . . . . . .
H582 H 0.8868 1.0741 0.4732 0.0520 1.0000 Uiso . . . . . .
H581 H 0.9139 1.0153 0.5024 0.0520 1.0000 Uiso . . . . . .
H592 H 0.8633 0.9330 0.3993 0.0513 1.0000 Uiso . . . . . .
H591 H 0.8061 0.9753 0.4249 0.0513 1.0000 Uiso . . . . . .
H661 H 0.3348 0.4660 0.0067 0.0441 1.0000 Uiso . . . . . .
H671 H 0.3330 0.3477 -0.0192 0.0460 1.0000 Uiso . . . . . .
H681 H 0.2616 0.2819 0.0266 0.0460 1.0000 Uiso . . . . . .
H691 H 0.2084 0.3356 0.1119 0.0420 1.0000 Uiso . . . . . .
H731 H 0.2897 0.3925 0.2270 0.0372 1.0000 Uiso . . . . . .
H741 H 0.2812 0.3289 0.3023 0.0421 1.0000 Uiso . . . . . .
H751 H 0.1931 0.3325 0.3571 0.0419 1.0000 Uiso . . . . . .
H761 H 0.1079 0.3986 0.3366 0.0401 1.0000 Uiso . . . . . .
H771 H 0.1124 0.4595 0.2572 0.0371 1.0000 Uiso . . . . . .
H791 H 0.0882 0.3823 0.1245 0.0502 1.0000 Uiso . . . . . .
H801 H -0.0236 0.3826 0.0693 0.0551 1.0000 Uiso . . . . . .
H811 H -0.0555 0.4806 0.0459 0.0752 1.0000 Uiso . . . . . .
H821 H 0.0211 0.5841 0.0910 0.0761 1.0000 Uiso . . . . . .
H831 H 0.1312 0.5802 0.1374 0.0651 1.0000 Uiso . . . . . .
H841 H 0.2388 0.5125 -0.0348 0.0409 1.0000 Uiso . . . . . .
H851 H 0.2381 0.5854 -0.1019 0.0461 1.0000 Uiso . . . . . .
H861 H 0.2790 0.7003 -0.0559 0.0492 1.0000 Uiso . . . . . .
H871 H 0.3225 0.7441 0.0592 0.0410 1.0000 Uiso . . . . . .
H891 H 0.4190 0.8095 0.2462 0.0432 1.0000 Uiso . . . . . .
H901 H 0.3959 0.9200 0.2677 0.0542 1.0000 Uiso . . . . . .
H911 H 0.2902 0.9427 0.2413 0.0551 1.0000 Uiso . . . . . .
H921 H 0.1988 0.8555 0.1829 0.0550 1.0000 Uiso . . . . . .
H931 H 0.2226 0.7409 0.1508 0.0470 1.0000 Uiso . . . . . .
H951 H 0.4418 0.7482 0.1261 0.0431 1.0000 Uiso . . . . . .
H961 H 0.5583 0.7480 0.1328 0.0489 1.0000 Uiso . . . . . .
H971 H 0.6147 0.6756 0.1853 0.0541 1.0000 Uiso . . . . . .
H981 H 0.5543 0.6091 0.2368 0.0549 1.0000 Uiso . . . . . .
H991 H 0.4390 0.6100 0.2315 0.0452 1.0000 Uiso . . . . . .
H1011 H 0.2496 0.5490 0.3499 0.0363 1.0000 Uiso . . . . . .
H1021 H 0.3279 0.6573 0.4580 0.0559 1.0000 Uiso . . . . . .
H1022 H 0.2474 0.6372 0.4435 0.0561 1.0000 Uiso . . . . . .
H1032 H 0.3047 0.5910 0.5281 0.0719 1.0000 Uiso . . . . . .
H1031 H 0.2593 0.5332 0.4667 0.0719 1.0000 Uiso . . . . . .
H1042 H 0.4028 0.5683 0.4870 0.0751 1.0000 Uiso . . . . . .
H1041 H 0.3661 0.4999 0.4949 0.0750 1.0000 Uiso . . . . . .
H1052 H 0.4010 0.4798 0.3947 0.0591 1.0000 Uiso . . . . . .
H1051 H 0.3200 0.4637 0.3828 0.0591 1.0000 Uiso . . . . . .
H1062 H 0.3929 0.5839 0.3686 0.0461 1.0000 Uiso . . . . . .
H1061 H 0.3462 0.5253 0.3077 0.0459 1.0000 Uiso . . . . . .
H1071 H 0.1929 0.6938 0.3665 0.0433 1.0000 Uiso . . . . . .
H1082 H 0.1972 0.7445 0.2781 0.0528 1.0000 Uiso . . . . . .
H1081 H 0.1538 0.6779 0.2260 0.0528 1.0000 Uiso . . . . . .
H1092 H 0.1037 0.7659 0.3284 0.0681 1.0000 Uiso . . . . . .
H1091 H 0.0768 0.7533 0.2499 0.0682 1.0000 Uiso . . . . . .
H1102 H 0.0003 0.6944 0.2976 0.0690 1.0000 Uiso . . . . . .
H1101 H 0.0250 0.6451 0.2384 0.0690 1.0000 Uiso . . . . . .
H1112 H 0.0790 0.6636 0.3773 0.0593 1.0000 Uiso . . . . . .
H1111 H 0.0316 0.5967 0.3296 0.0592 1.0000 Uiso . . . . . .
H1121 H 0.1476 0.5790 0.3449 0.0521 1.0000 Uiso . . . . . .
H1122 H 0.1197 0.5755 0.2682 0.0521 1.0000 Uiso . . . . . .
H1131 H 0.3216 0.7493 0.3141 0.0420 1.0000 Uiso . . . . . .
H1142 H 0.4033 0.6947 0.4058 0.0561 1.0000 Uiso . . . . . .
H1141 H 0.4160 0.6932 0.3337 0.0557 1.0000 Uiso . . . . . .
H1152 H 0.4917 0.7862 0.4172 0.0600 1.0000 Uiso . . . . . .
H1151 H 0.4419 0.8142 0.3672 0.0601 1.0000 Uiso . . . . . .
H1162 H 0.4462 0.8778 0.4767 0.0711 1.0000 Uiso . . . . . .
H1161 H 0.4206 0.8103 0.4948 0.0712 1.0000 Uiso . . . . . .
H1171 H 0.3286 0.8680 0.4740 0.0641 1.0000 Uiso . . . . . .
H1172 H 0.3427 0.8651 0.4013 0.0641 1.0000 Uiso . . . . . .
H1181 H 0.2534 0.7815 0.3916 0.0611 1.0000 Uiso . . . . . .
H1182 H 0.3012 0.7522 0.4443 0.0610 1.0000 Uiso . . . . . .
H1241 H 0.5830 0.4273 0.2856 0.0250 1.0000 Uiso . . . . . .
H1261 H 0.7839 0.4549 0.3647 0.0279 1.0000 Uiso . . . . . .
H1281 H 0.6696 0.5955 0.4330 0.0323 1.0000 Uiso . . . . . .
H1351 H 0.6236 0.4397 0.1874 0.0241 1.0000 Uiso . . . . . .
H1371 H 0.5261 0.3046 0.0124 0.0323 1.0000 Uiso . . . . . .
H1391 H 0.6373 0.2427 0.1603 0.0240 1.0000 Uiso . . . . . .
H1491 H 0.7871 0.3136 0.3430 0.0318 1.0000 Uiso . . . . . .
H1551 H 0.6733 0.1721 0.3942 0.0361 1.0000 Uiso . . . . . .
H1571 H 0.5867 0.2685 0.2652 0.0272 1.0000 Uiso . . . . . .
H1631 H 0.7665 0.2665 0.1996 0.0320 1.0000 Uiso . . . . . .
H1651 H 0.9297 0.3750 0.1681 0.0371 1.0000 Uiso . . . . . .
H1671 H 0.7923 0.4700 0.2613 0.0289 1.0000 Uiso . . . . . .
H1811 H 0.1800 1.0391 0.2958 0.0271 1.0000 Uiso . . . . . .
H1831 H 0.3816 1.1077 0.3484 0.0271 1.0000 Uiso . . . . . .
H1851 H 0.3006 0.9691 0.4305 0.0299 1.0000 Uiso . . . . . .
H1921 H 0.1882 1.1641 0.1611 0.0381 1.0000 Uiso . . . . . .
H1941 H 0.0339 1.2318 0.2465 0.0452 1.0000 Uiso . . . . . .
H1961 H 0.1826 1.1610 0.3495 0.0339 1.0000 Uiso . . . . . .
H2061 H 0.3366 1.1979 0.1891 0.0250 1.0000 Uiso . . . . . .
H2081 H 0.4564 1.3560 0.3332 0.0270 1.0000 Uiso . . . . . .
H2101 H 0.3360 1.2179 0.3831 0.0291 1.0000 Uiso . . . . . .
H2201 H 0.3803 1.0878 0.2123 0.0370 1.0000 Uiso . . . . . .
H2221 H 0.2987 0.9329 0.0458 0.0589 1.0000 Uiso . . . . . .
H2241 H 0.1770 1.0361 0.1538 0.0459 1.0000 Uiso . . . . . .
F2260 F 0.1143(5) 0.9294(7) 0.0727(5) 0.0827 0.5000 Uani D U . . . .
F2261 F 0.1164(5) 0.9699(5) 0.0385(6) 0.0829 0.5000 Uani D U . . . .
F2270 F 0.1779(5) 0.8727(4) 0.0263(6) 0.0828 0.5000 Uani D U . . . .
F2271 F 0.1420(6) 0.8841(6) 0.0639(5) 0.0834 0.5000 Uani D U . . . .
F2280 F 0.1509(6) 0.9528(6) -0.0098(4) 0.0832 0.5000 Uani D U . . . .
F2281 F 0.1755(5) 0.9166(7) -0.0159(4) 0.0827 0.5000 Uani D U . . . .
F1320 F 0.7913(4) 0.6375(3) 0.4758(5) 0.0518 0.5000 Uani D U . . . .
F1321 F 0.7854(4) 0.6211(5) 0.5034(4) 0.0559 0.5000 Uani D U . . . .
F1310 F 0.8168(5) 0.5525(5) 0.5092(4) 0.0522 0.5000 Uani D U . . . .
F1311 F 0.8327(4) 0.5335(4) 0.4856(4) 0.0459 0.5000 Uani D U . . . .
F1300 F 0.8519(3) 0.5764(5) 0.4256(4) 0.0421 0.5000 Uani D U . . . .
F1301 F 0.8430(4) 0.5983(5) 0.4242(4) 0.0436 0.5000 Uani D U . . . .
F2320 F 0.4379(5) 0.9441(5) 0.1292(7) 0.0736 0.5000 Uani D U . . . .
F2321 F 0.4580(4) 0.9823(7) 0.1663(5) 0.0726 0.5000 Uani D U . . . .
F2310 F 0.4709(4) 1.0521(5) 0.1527(6) 0.0715 0.5000 Uani D U . . . .
F2311 F 0.4594(4) 1.0593(4) 0.1187(7) 0.0721 0.5000 Uani D U . . . .
F2300 F 0.4248(5) 0.9930(7) 0.0527(4) 0.0730 0.5000 Uani D U . . . .
F2301 F 0.4225(4) 0.9583(6) 0.0584(4) 0.0733 0.5000 Uani D U . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.036742(3)
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 . P2 . 2.317(2) yes
Ir1 . C1 . 1.953(8) yes
Ir1 . P1 . 2.269(2) yes
Ir1 . P3 . 2.423(2) yes
P2 . C3 . 1.815(8) yes
P2 . C29 . 1.825(9) yes
P2 . C35 . 1.815(9) yes
C3 . C4 . 1.381(11) yes
C3 . C8 . 1.408(11) yes
C4 . C5 . 1.389(12) yes
C4 . H41 . 0.944 no
C5 . C6 . 1.369(13) yes
C5 . H51 . 0.947 no
C6 . C7 . 1.363(12) yes
C6 . H61 . 0.948 no
C7 . C8 . 1.386(11) yes
C7 . H71 . 0.936 no
C8 . C1 . 1.471(11) yes
C1 . C10 . 1.482(11) yes
C10 . C11 . 1.401(11) yes
C10 . C28 . 1.404(12) yes
C11 . P1 . 1.823(9) yes
C11 . C25 . 1.377(12) yes
P1 . C13 . 1.822(9) yes
P1 . C19 . 1.813(9) yes
C13 . C14 . 1.380(11) yes
C13 . C18 . 1.388(12) yes
C14 . C15 . 1.395(13) yes
C14 . H141 . 0.954 no
C15 . C16 . 1.384(14) yes
C15 . H151 . 0.938 no
C16 . C17 . 1.388(13) yes
C16 . H161 . 0.954 no
C17 . C18 . 1.383(12) yes
C17 . H171 . 0.937 no
C18 . H181 . 0.955 no
C19 . C20 . 1.388(12) yes
C19 . C24 . 1.407(13) yes
C20 . C21 . 1.370(13) yes
C20 . H201 . 0.934 no
C21 . C22 . 1.375(15) yes
C21 . H211 . 0.948 no
C22 . C23 . 1.372(15) yes
C22 . H221 . 0.945 no
C23 . C24 . 1.392(13) yes
C23 . H231 . 0.950 no
C24 . H241 . 0.956 no
C25 . C26 . 1.378(13) yes
C25 . H251 . 0.946 no
C26 . C27 . 1.396(14) yes
C26 . H261 . 0.945 no
C27 . C28 . 1.375(13) yes
C27 . H271 . 0.960 no
C28 . H281 . 0.953 no
C29 . C30 . 1.369(12) yes
C29 . C34 . 1.415(13) yes
C30 . C31 . 1.407(15) yes
C30 . H301 . 0.955 no
C31 . C32 . 1.364(18) yes
C31 . H311 . 0.934 no
C32 . C33 . 1.340(16) yes
C32 . H321 . 0.952 no
C33 . C34 . 1.378(13) yes
C33 . H331 . 0.957 no
C34 . H341 . 0.951 no
C35 . C36 . 1.399(12) yes
C35 . C40 . 1.398(12) yes
C36 . C37 . 1.362(13) yes
C36 . H361 . 0.944 no
C37 . C38 . 1.385(14) yes
C37 . H371 . 0.942 no
C38 . C39 . 1.367(14) yes
C38 . H381 . 0.947 no
C39 . C40 . 1.381(13) yes
C39 . H391 . 0.955 no
C40 . H401 . 0.948 no
P3 . C42 . 1.860(9) yes
P3 . C48 . 1.862(9) yes
P3 . C54 . 1.838(9) yes
C42 . C43 . 1.543(12) yes
C42 . C47 . 1.512(12) yes
C42 . H421 . 0.992 no
C43 . C44 . 1.509(14) yes
C43 . H431 . 0.974 no
C43 . H432 . 0.976 no
C44 . C45 . 1.502(15) yes
C44 . H441 . 0.976 no
C44 . H442 . 0.971 no
C45 . C46 . 1.515(15) yes
C45 . H451 . 0.986 no
C45 . H452 . 0.984 no
C46 . C47 . 1.505(13) yes
C46 . H461 . 0.976 no
C46 . H462 . 0.976 no
C47 . H472 . 0.981 no
C47 . H471 . 0.978 no
C48 . C49 . 1.543(14) yes
C48 . C52 . 1.541(16) yes
C48 . H481 . 0.998 no
C49 . C50 . 1.543(16) yes
C49 . H491 . 0.988 no
C49 . H492 . 0.979 no
C50 . C51 . 1.50(2) yes
C50 . H501 . 0.993 no
C50 . H502 . 0.986 no
C51 . C53 . 1.55(2) yes
C51 . H511 . 0.966 no
C51 . H512 . 1.000 no
C52 . C53 . 1.527(15) yes
C52 . H522 . 0.983 no
C52 . H521 . 0.987 no
C53 . H532 . 0.979 no
C53 . H531 . 1.000 no
C54 . C55 . 1.539(13) yes
C54 . C59 . 1.457(14) yes
C54 . H541 . 0.994 no
C55 . C56 . 1.494(14) yes
C55 . H551 . 0.981 no
C55 . H552 . 0.976 no
C56 . C57 . 1.462(17) yes
C56 . H561 . 0.978 no
C56 . H562 . 1.007 no
C57 . C58 . 1.562(15) yes
C57 . H572 . 0.979 no
C57 . H571 . 0.971 no
C58 . C59 . 1.522(13) yes
C58 . H582 . 0.982 no
C58 . H581 . 0.979 no
C59 . H592 . 1.011 no
C59 . H591 . 0.979 no
Ir2 . P5 . 2.297(2) yes
Ir2 . C2 . 1.959(9) yes
Ir2 . P4 . 2.311(2) yes
Ir2 . P6 . 2.420(2) yes
P5 . C62 . 1.820(9) yes
P5 . C88 . 1.835(9) yes
P5 . C94 . 1.838(9) yes
C62 . C63 . 1.399(13) yes
C62 . C87 . 1.384(12) yes
C63 . C2 . 1.478(13) yes
C63 . C84 . 1.403(13) yes
C2 . C65 . 1.475(13) yes
C65 . C66 . 1.393(13) yes
C65 . C70 . 1.380(13) yes
C66 . C67 . 1.389(14) yes
C66 . H661 . 0.957 no
C67 . C68 . 1.408(15) yes
C67 . H671 . 0.959 no
C68 . C69 . 1.387(14) yes
C68 . H681 . 0.954 no
C69 . C70 . 1.373(13) yes
C69 . H691 . 0.964 no
C70 . P4 . 1.831(9) yes
P4 . C72 . 1.822(9) yes
P4 . C78 . 1.848(10) yes
C72 . C73 . 1.395(13) yes
C72 . C77 . 1.396(13) yes
C73 . C74 . 1.381(13) yes
C73 . H731 . 0.946 no
C74 . C75 . 1.371(14) yes
C74 . H741 . 0.944 no
C75 . C76 . 1.371(14) yes
C75 . H751 . 0.949 no
C76 . C77 . 1.391(13) yes
C76 . H761 . 0.955 no
C77 . H771 . 0.952 no
C78 . C79 . 1.402(13) yes
C78 . C83 . 1.351(14) yes
C79 . C80 . 1.396(15) yes
C79 . H791 . 0.955 no
C80 . C81 . 1.379(17) yes
C80 . H801 . 0.946 no
C81 . C82 . 1.415(18) yes
C81 . H811 . 0.943 no
C82 . C83 . 1.347(16) yes
C82 . H821 . 0.940 no
C83 . H831 . 0.944 no
C84 . C85 . 1.377(14) yes
C84 . H841 . 0.950 no
C85 . C86 . 1.379(15) yes
C85 . H851 . 0.945 no
C86 . C87 . 1.382(14) yes
C86 . H861 . 0.939 no
C87 . H871 . 0.954 no
C88 . C89 . 1.384(13) yes
C88 . C93 . 1.391(13) yes
C89 . C90 . 1.379(14) yes
C89 . H891 . 0.947 no
C90 . C91 . 1.323(16) yes
C90 . H901 . 0.940 no
C91 . C92 . 1.389(16) yes
C91 . H911 . 0.940 no
C92 . C93 . 1.415(14) yes
C92 . H921 . 0.961 no
C93 . H931 . 0.946 no
C94 . C95 . 1.380(13) yes
C94 . C99 . 1.377(13) yes
C95 . C96 . 1.385(14) yes
C95 . H951 . 0.959 no
C96 . C97 . 1.371(15) yes
C96 . H961 . 0.954 no
C97 . C98 . 1.384(16) yes
C97 . H971 . 0.947 no
C98 . C99 . 1.364(14) yes
C98 . H981 . 0.956 no
C99 . H991 . 0.957 no
P6 . C101 . 1.845(9) yes
P6 . C107 . 1.856(10) yes
P6 . C113 . 1.849(9) yes
C101 . C102 . 1.528(13) yes
C101 . C106 . 1.528(14) yes
C101 . H1011 . 1.000 no
C102 . C103 . 1.524(15) yes
C102 . H1021 . 0.983 no
C102 . H1022 . 0.990 no
C103 . C104 . 1.50(2) yes
C103 . H1032 . 0.981 no
C103 . H1031 . 0.983 no
C104 . C105 . 1.475(18) yes
C104 . H1042 . 0.983 no
C104 . H1041 . 0.978 no
C105 . C106 . 1.543(14) yes
C105 . H1052 . 0.996 no
C105 . H1051 . 0.982 no
C106 . H1062 . 0.990 no
C106 . H1061 . 0.995 no
C107 . C108 . 1.543(14) yes
C107 . C112 . 1.506(14) yes
C107 . H1071 . 1.002 no
C108 . C109 . 1.520(15) yes
C108 . H1082 . 0.996 no
C108 . H1081 . 0.980 no
C109 . C110 . 1.512(17) yes
C109 . H1092 . 0.996 no
C109 . H1091 . 0.978 no
C110 . C111 . 1.524(17) yes
C110 . H1102 . 0.989 no
C110 . H1101 . 0.982 no
C111 . C112 . 1.522(15) yes
C111 . H1112 . 0.992 no
C111 . H1111 . 0.981 no
C112 . H1121 . 0.976 no
C112 . H1122 . 0.997 no
C113 . C114 . 1.541(15) yes
C113 . C118 . 1.545(15) yes
C113 . H1131 . 0.995 no
C114 . C115 . 1.555(14) yes
C114 . H1142 . 0.984 no
C114 . H1141 . 0.989 no
C115 . C116 . 1.487(17) yes
C115 . H1152 . 0.982 no
C115 . H1151 . 0.978 no
C116 . C117 . 1.492(18) yes
C116 . H1162 . 0.976 no
C116 . H1161 . 1.001 no
C117 . C118 . 1.472(15) yes
C117 . H1171 . 0.999 no
C117 . H1172 . 0.986 no
C118 . H1181 . 0.983 no
C118 . H1182 . 0.996 no
F119 . C120 . 1.332(12) yes
C120 . F121 . 1.294(11) yes
C120 . F122 . 1.311(12) yes
C120 . C123 . 1.498(13) yes
C123 . C124 . 1.379(12) yes
C123 . C128 . 1.372(12) yes
C124 . C125 . 1.390(12) yes
C124 . H1241 . 0.947 no
C125 . C126 . 1.393(12) yes
C125 . B1 . 1.653(13) yes
C126 . C127 . 1.400(13) yes
C126 . H1261 . 0.949 no
C127 . C128 . 1.354(13) yes
C127 . C129 . 1.502(10) yes
C128 . H1281 . 0.949 no
C129 . F1320 . 1.3362(10) yes
C129 . F1321 . 1.3349(10) yes
C129 . F1310 . 1.3344(10) yes
C129 . F1311 . 1.3363(10) yes
C129 . F1300 . 1.3354(10) yes
C129 . F1301 . 1.3349(10) yes
B1 . C134 . 1.644(13) yes
B1 . C148 . 1.631(12) yes
B1 . C162 . 1.651(12) yes
C134 . C135 . 1.409(11) yes
C134 . C139 . 1.375(11) yes
C135 . C136 . 1.397(12) yes
C135 . H1351 . 0.941 no
C136 . C137 . 1.386(12) yes
C136 . C144 . 1.490(13) yes
C137 . C138 . 1.382(12) yes
C137 . H1371 . 0.956 no
C138 . C139 . 1.397(12) yes
C138 . C140 . 1.480(12) yes
C139 . H1391 . 0.946 no
C140 . F141 . 1.306(11) yes
C140 . F142 . 1.336(11) yes
C140 . F143 . 1.357(11) yes
C144 . F145 . 1.264(12) yes
C144 . F146 . 1.290(14) yes
C144 . F147 . 1.249(13) yes
C148 . C149 . 1.374(12) yes
C148 . C157 . 1.404(11) yes
C149 . C150 . 1.389(12) yes
C149 . H1491 . 0.952 no
C150 . C151 . 1.511(14) yes
C150 . C155 . 1.343(13) yes
C151 . F152 . 1.322(13) yes
C151 . F153 . 1.335(13) yes
C151 . F154 . 1.320(12) yes
C155 . C156 . 1.391(13) yes
C155 . H1551 . 0.945 no
C156 . C157 . 1.384(12) yes
C156 . C158 . 1.491(13) yes
C157 . H1571 . 0.936 no
C158 . F159 . 1.308(12) yes
C158 . F160 . 1.311(11) yes
C158 . F161 . 1.351(12) yes
C162 . C163 . 1.397(12) yes
C162 . C167 . 1.398(12) yes
C163 . C164 . 1.379(12) yes
C163 . H1631 . 0.942 no
C164 . C165 . 1.402(13) yes
C164 . C172 . 1.510(14) yes
C165 . C166 . 1.396(13) yes
C165 . H1651 . 0.943 no
C166 . C167 . 1.390(12) yes
C166 . C168 . 1.485(13) yes
C167 . H1671 . 0.952 no
C168 . F169 . 1.338(11) yes
C168 . F170 . 1.316(12) yes
C168 . F171 . 1.357(13) yes
C172 . F173 . 1.324(13) yes
C172 . F174 . 1.339(12) yes
C172 . F175 . 1.331(13) yes
F176 . C177 . 1.337(12) yes
C177 . F178 . 1.324(11) yes
C177 . F179 . 1.312(12) yes
C177 . C180 . 1.501(12) yes
C180 . C181 . 1.392(12) yes
C180 . C185 . 1.375(12) yes
C181 . C182 . 1.390(11) yes
C181 . H1811 . 0.952 no
C182 . C183 . 1.389(12) yes
C182 . B2 . 1.622(13) yes
C183 . C184 . 1.390(12) yes
C183 . H1831 . 0.946 no
C184 . C185 . 1.380(12) yes
C184 . C186 . 1.514(13) yes
C185 . H1851 . 0.945 no
C186 . F187 . 1.298(11) yes
C186 . F188 . 1.382(12) yes
C186 . F189 . 1.291(11) yes
B2 . C191 . 1.618(14) yes
B2 . C205 . 1.647(13) yes
B2 . C219 . 1.638(14) yes
C191 . C192 . 1.392(12) yes
C191 . C196 . 1.415(12) yes
C192 . C193 . 1.427(14) yes
C192 . H1921 . 0.940 no
C193 . C194 . 1.374(14) yes
C193 . C201 . 1.498(14) yes
C194 . C195 . 1.343(14) yes
C194 . H1941 . 0.946 no
C195 . C196 . 1.382(13) yes
C195 . C197 . 1.518(14) yes
C196 . H1961 . 0.955 no
C197 . F198 . 1.322(12) yes
C197 . F199 . 1.322(12) yes
C197 . F200 . 1.337(12) yes
C201 . F202 . 1.338(14) yes
C201 . F203 . 1.315(13) yes
C201 . F204 . 1.299(14) yes
C205 . C206 . 1.381(11) yes
C205 . C210 . 1.397(12) yes
C206 . C207 . 1.398(11) yes
C206 . H2061 . 0.956 no
C207 . C208 . 1.390(12) yes
C207 . C215 . 1.501(12) yes
C208 . C209 . 1.390(12) yes
C208 . H2081 . 0.933 no
C209 . C210 . 1.375(12) yes
C209 . C211 . 1.486(12) yes
C210 . H2101 . 0.943 no
C211 . F212 . 1.334(11) yes
C211 . F213 . 1.322(11) yes
C211 . F214 . 1.310(12) yes
C215 . F216 . 1.285(11) yes
C215 . F217 . 1.349(12) yes
C215 . F218 . 1.280(11) yes
C219 . C220 . 1.406(14) yes
C219 . C224 . 1.393(13) yes
C220 . C221 . 1.408(14) yes
C220 . H2201 . 0.936 no
C221 . C222 . 1.390(17) yes
C221 . C229 . 1.449(14) yes
C222 . C223 . 1.374(18) yes
C222 . H2221 . 0.956 no
C223 . C224 . 1.369(16) yes
C223 . C225 . 1.489(14) yes
C224 . H2241 . 0.947 no
C225 . F2260 . 1.3180(10) yes
C225 . F2261 . 1.3193(10) yes
C225 . F2270 . 1.3193(10) yes
C225 . F2271 . 1.3171(10) yes
C225 . F2280 . 1.3173(10) yes
C225 . F2281 . 1.3180(10) yes
C229 . F2320 . 1.3569(10) yes
C229 . F2321 . 1.3568(10) yes
C229 . F2310 . 1.3560(10) yes
C229 . F2311 . 1.3572(10) yes
C229 . F2300 . 1.3571(10) yes
C229 . F2301 . 1.3560(10) yes
F2260 . F2261 . 1.238(14) yes
F2260 . F2271 . 1.128(14) yes
F2261 . F2280 . 1.330(14) yes
F2270 . F2271 . 1.163(14) yes
F2270 . F2281 . 1.421(14) yes
F2280 . F2281 . 0.932(15) yes
F1320 . F1321 . 0.765(13) yes
F1320 . F1301 . 1.749(11) yes
F1321 . F1310 . 1.628(12) yes
F2320 . F2321 . 0.952(14) yes
F2320 . F2301 . 1.580(13) yes
F2321 . F2310 . 1.544(13) yes
F2310 . F2311 . 0.769(15) yes
F2311 . F2300 . 1.671(12) yes
F2300 . F2301 . 0.753(15) 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
P2 . Ir1 . C1 . 79.7(2) yes
P2 . Ir1 . P1 . 157.97(8) yes
C1 . Ir1 . P1 . 82.4(2) yes
P2 . Ir1 . P3 . 102.02(8) yes
C1 . Ir1 . P3 . 169.1(3) yes
P1 . Ir1 . P3 . 97.98(8) yes
Ir1 . P2 . C3 . 100.5(3) yes
Ir1 . P2 . C29 . 129.9(3) yes
C3 . P2 . C29 . 102.8(4) yes
Ir1 . P2 . C35 . 113.1(3) yes
C3 . P2 . C35 . 105.4(4) yes
C29 . P2 . C35 . 102.4(4) yes
P2 . C3 . C4 . 128.3(6) yes
P2 . C3 . C8 . 111.9(6) yes
C4 . C3 . C8 . 119.8(7) yes
C3 . C4 . C5 . 120.6(8) yes
C3 . C4 . H41 . 119.0 no
C5 . C4 . H41 . 120.4 no
C4 . C5 . C6 . 118.7(8) yes
C4 . C5 . H51 . 120.2 no
C6 . C5 . H51 . 121.1 no
C5 . C6 . C7 . 121.7(8) yes
C5 . C6 . H61 . 119.5 no
C7 . C6 . H61 . 118.8 no
C6 . C7 . C8 . 120.7(8) yes
C6 . C7 . H71 . 119.9 no
C8 . C7 . H71 . 119.4 no
C3 . C8 . C7 . 118.3(7) yes
C3 . C8 . C1 . 115.8(7) yes
C7 . C8 . C1 . 125.8(8) yes
C8 . C1 . Ir1 . 120.0(6) yes
C8 . C1 . C10 . 117.5(7) yes
Ir1 . C1 . C10 . 122.4(6) yes
C1 . C10 . C11 . 116.6(7) yes
C1 . C10 . C28 . 126.0(8) yes
C11 . C10 . C28 . 117.4(8) yes
C10 . C11 . P1 . 112.7(6) yes
C10 . C11 . C25 . 122.0(8) yes
P1 . C11 . C25 . 125.3(7) yes
C11 . P1 . Ir1 . 102.2(3) yes
C11 . P1 . C13 . 101.4(4) yes
Ir1 . P1 . C13 . 119.3(3) yes
C11 . P1 . C19 . 103.4(4) yes
Ir1 . P1 . C19 . 118.9(3) yes
C13 . P1 . C19 . 108.4(4) yes
P1 . C13 . C14 . 123.9(7) yes
P1 . C13 . C18 . 117.3(6) yes
C14 . C13 . C18 . 118.6(8) yes
C13 . C14 . C15 . 121.1(8) yes
C13 . C14 . H141 . 118.9 no
C15 . C14 . H141 . 120.0 no
C14 . C15 . C16 . 119.2(8) yes
C14 . C15 . H151 . 120.8 no
C16 . C15 . H151 . 120.0 no
C15 . C16 . C17 . 120.4(8) yes
C15 . C16 . H161 . 119.5 no
C17 . C16 . H161 . 120.1 no
C16 . C17 . C18 . 119.3(9) yes
C16 . C17 . H171 . 120.7 no
C18 . C17 . H171 . 120.0 no
C13 . C18 . C17 . 121.3(8) yes
C13 . C18 . H181 . 119.2 no
C17 . C18 . H181 . 119.6 no
P1 . C19 . C20 . 125.4(7) yes
P1 . C19 . C24 . 116.1(7) yes
C20 . C19 . C24 . 118.4(8) yes
C19 . C20 . C21 . 120.7(9) yes
C19 . C20 . H201 . 119.2 no
C21 . C20 . H201 . 120.0 no
C20 . C21 . C22 . 120.8(10) yes
C20 . C21 . H211 . 119.2 no
C22 . C21 . H211 . 120.0 no
C21 . C22 . C23 . 120.0(9) yes
C21 . C22 . H221 . 120.0 no
C23 . C22 . H221 . 120.1 no
C22 . C23 . C24 . 120.1(10) yes
C22 . C23 . H231 . 120.8 no
C24 . C23 . H231 . 119.0 no
C19 . C24 . C23 . 120.0(9) yes
C19 . C24 . H241 . 119.4 no
C23 . C24 . H241 . 120.6 no
C11 . C25 . C26 . 119.7(9) yes
C11 . C25 . H251 . 119.5 no
C26 . C25 . H251 . 120.8 no
C25 . C26 . C27 . 119.7(9) yes
C25 . C26 . H261 . 120.6 no
C27 . C26 . H261 . 119.6 no
C26 . C27 . C28 . 120.5(9) yes
C26 . C27 . H271 . 120.7 no
C28 . C27 . H271 . 118.8 no
C10 . C28 . C27 . 120.7(8) yes
C10 . C28 . H281 . 119.3 no
C27 . C28 . H281 . 120.0 no
P2 . C29 . C30 . 122.6(8) yes
P2 . C29 . C34 . 119.4(7) yes
C30 . C29 . C34 . 118.0(9) yes
C29 . C30 . C31 . 119.0(10) yes
C29 . C30 . H301 . 119.5 no
C31 . C30 . H301 . 121.5 no
C30 . C31 . C32 . 120.8(10) yes
C30 . C31 . H311 . 119.9 no
C32 . C31 . H311 . 119.3 no
C31 . C32 . C33 . 121.6(11) yes
C31 . C32 . H321 . 119.7 no
C33 . C32 . H321 . 118.7 no
C32 . C33 . C34 . 118.6(11) yes
C32 . C33 . H331 . 120.9 no
C34 . C33 . H331 . 120.5 no
C29 . C34 . C33 . 121.9(10) yes
C29 . C34 . H341 . 119.3 no
C33 . C34 . H341 . 118.7 no
P2 . C35 . C36 . 120.5(7) yes
P2 . C35 . C40 . 121.2(7) yes
C36 . C35 . C40 . 118.3(8) yes
C35 . C36 . C37 . 120.2(9) yes
C35 . C36 . H361 . 119.0 no
C37 . C36 . H361 . 120.8 no
C36 . C37 . C38 . 120.9(9) yes
C36 . C37 . H371 . 119.0 no
C38 . C37 . H371 . 120.1 no
C37 . C38 . C39 . 120.0(9) yes
C37 . C38 . H381 . 120.8 no
C39 . C38 . H381 . 119.2 no
C38 . C39 . C40 . 119.9(9) yes
C38 . C39 . H391 . 120.3 no
C40 . C39 . H391 . 119.8 no
C35 . C40 . C39 . 120.8(9) yes
C35 . C40 . H401 . 119.1 no
C39 . C40 . H401 . 120.1 no
Ir1 . P3 . C42 . 113.4(3) yes
Ir1 . P3 . C48 . 117.0(3) yes
C42 . P3 . C48 . 107.6(4) yes
Ir1 . P3 . C54 . 111.3(3) yes
C42 . P3 . C54 . 104.0(4) yes
C48 . P3 . C54 . 102.3(5) yes
P3 . C42 . C43 . 113.5(6) yes
P3 . C42 . C47 . 115.6(6) yes
C43 . C42 . C47 . 111.2(7) yes
P3 . C42 . H421 . 104.4 no
C43 . C42 . H421 . 105.5 no
C47 . C42 . H421 . 105.6 no
C42 . C43 . C44 . 111.3(8) yes
C42 . C43 . H431 . 109.4 no
C44 . C43 . H431 . 108.9 no
C42 . C43 . H432 . 109.6 no
C44 . C43 . H432 . 109.8 no
H431 . C43 . H432 . 107.9 no
C43 . C44 . C45 . 111.9(8) yes
C43 . C44 . H441 . 109.4 no
C45 . C44 . H441 . 108.7 no
C43 . C44 . H442 . 109.7 no
C45 . C44 . H442 . 109.5 no
H441 . C44 . H442 . 107.6 no
C44 . C45 . C46 . 111.9(8) yes
C44 . C45 . H451 . 107.7 no
C46 . C45 . H451 . 107.2 no
C44 . C45 . H452 . 111.0 no
C46 . C45 . H452 . 110.1 no
H451 . C45 . H452 . 108.7 no
C45 . C46 . C47 . 111.1(9) yes
C45 . C46 . H461 . 109.7 no
C47 . C46 . H461 . 109.8 no
C45 . C46 . H462 . 108.9 no
C47 . C46 . H462 . 108.7 no
H461 . C46 . H462 . 108.7 no
C42 . C47 . C46 . 112.2(7) yes
C42 . C47 . H472 . 110.3 no
C46 . C47 . H472 . 110.0 no
C42 . C47 . H471 . 108.9 no
C46 . C47 . H471 . 107.4 no
H472 . C47 . H471 . 107.8 no
P3 . C48 . C49 . 116.6(7) yes
P3 . C48 . C52 . 114.0(7) yes
C49 . C48 . C52 . 109.6(9) yes
P3 . C48 . H481 . 105.2 no
C49 . C48 . H481 . 105.7 no
C52 . C48 . H481 . 104.5 no
C48 . C49 . C50 . 110.1(10) yes
C48 . C49 . H491 . 109.4 no
C50 . C49 . H491 . 111.0 no
C48 . C49 . H492 . 109.1 no
C50 . C49 . H492 . 109.9 no
H491 . C49 . H492 . 107.2 no
C49 . C50 . C51 . 113.1(12) yes
C49 . C50 . H501 . 108.3 no
C51 . C50 . H501 . 111.9 no
C49 . C50 . H502 . 107.2 no
C51 . C50 . H502 . 109.2 no
H501 . C50 . H502 . 106.8 no
C50 . C51 . C53 . 111.6(11) yes
C50 . C51 . H511 . 109.3 no
C53 . C51 . H511 . 110.5 no
C50 . C51 . H512 . 108.6 no
C53 . C51 . H512 . 108.4 no
H511 . C51 . H512 . 108.3 no
C48 . C52 . C53 . 111.3(11) yes
C48 . C52 . H522 . 109.1 no
C53 . C52 . H522 . 108.9 no
C48 . C52 . H521 . 110.1 no
C53 . C52 . H521 . 110.7 no
H522 . C52 . H521 . 106.7 no
C51 . C53 . C52 . 110.1(10) yes
C51 . C53 . H532 . 110.1 no
C52 . C53 . H532 . 110.2 no
C51 . C53 . H531 . 110.3 no
C52 . C53 . H531 . 109.6 no
H532 . C53 . H531 . 106.5 no
P3 . C54 . C55 . 109.8(6) yes
P3 . C54 . C59 . 116.5(7) yes
C55 . C54 . C59 . 109.6(9) yes
P3 . C54 . H541 . 107.7 no
C55 . C54 . H541 . 106.6 no
C59 . C54 . H541 . 106.2 no
C54 . C55 . C56 . 112.2(8) yes
C54 . C55 . H551 . 108.8 no
C56 . C55 . H551 . 109.6 no
C54 . C55 . H552 . 108.7 no
C56 . C55 . H552 . 109.3 no
H551 . C55 . H552 . 108.2 no
C55 . C56 . C57 . 111.3(10) yes
C55 . C56 . H561 . 109.5 no
C57 . C56 . H561 . 109.3 no
C55 . C56 . H562 . 110.1 no
C57 . C56 . H562 . 108.9 no
H561 . C56 . H562 . 107.7 no
C56 . C57 . C58 . 111.9(10) yes
C56 . C57 . H572 . 108.9 no
C58 . C57 . H572 . 108.9 no
C56 . C57 . H571 . 107.9 no
C58 . C57 . H571 . 109.9 no
H572 . C57 . H571 . 109.3 no
C57 . C58 . C59 . 109.1(9) yes
C57 . C58 . H582 . 109.9 no
C59 . C58 . H582 . 108.9 no
C57 . C58 . H581 . 109.7 no
C59 . C58 . H581 . 110.7 no
H582 . C58 . H581 . 108.6 no
C58 . C59 . C54 . 112.8(9) yes
C58 . C59 . H592 . 109.8 no
C54 . C59 . H592 . 108.3 no
C58 . C59 . H591 . 110.2 no
C54 . C59 . H591 . 108.4 no
H592 . C59 . H591 . 107.2 no
P5 . Ir2 . C2 . 80.2(3) yes
P5 . Ir2 . P4 . 158.23(9) yes
C2 . Ir2 . P4 . 78.6(3) yes
P5 . Ir2 . P6 . 100.99(8) yes
C2 . Ir2 . P6 . 178.6(3) yes
P4 . Ir2 . P6 . 100.11(8) yes
Ir2 . P5 . C62 . 100.7(3) yes
Ir2 . P5 . C88 . 125.1(3) yes
C62 . P5 . C88 . 102.3(4) yes
Ir2 . P5 . C94 . 117.7(3) yes
C62 . P5 . C94 . 101.5(4) yes
C88 . P5 . C94 . 105.5(4) yes
P5 . C62 . C63 . 111.6(6) yes
P5 . C62 . C87 . 126.6(8) yes
C63 . C62 . C87 . 121.8(9) yes
C62 . C63 . C2 . 116.4(8) yes
C62 . C63 . C84 . 117.9(9) yes
C2 . C63 . C84 . 125.3(9) yes
C63 . C2 . Ir2 . 120.9(7) yes
C63 . C2 . C65 . 117.7(8) yes
Ir2 . C2 . C65 . 121.4(7) yes
C2 . C65 . C66 . 123.8(9) yes
C2 . C65 . C70 . 116.4(8) yes
C66 . C65 . C70 . 119.7(9) yes
C65 . C66 . C67 . 118.8(10) yes
C65 . C66 . H661 . 120.1 no
C67 . C66 . H661 . 121.0 no
C66 . C67 . C68 . 120.2(9) yes
C66 . C67 . H671 . 119.5 no
C68 . C67 . H671 . 120.4 no
C67 . C68 . C69 . 120.2(9) yes
C67 . C68 . H681 . 120.0 no
C69 . C68 . H681 . 119.7 no
C68 . C69 . C70 . 118.3(9) yes
C68 . C69 . H691 . 120.9 no
C70 . C69 . H691 . 120.8 no
C65 . C70 . C69 . 122.3(9) yes
C65 . C70 . P4 . 111.0(7) yes
C69 . C70 . P4 . 126.6(8) yes
C70 . P4 . Ir2 . 101.3(3) yes
C70 . P4 . C72 . 104.9(4) yes
Ir2 . P4 . C72 . 129.2(3) yes
C70 . P4 . C78 . 103.3(4) yes
Ir2 . P4 . C78 . 112.2(3) yes
C72 . P4 . C78 . 103.1(4) yes
P4 . C72 . C73 . 119.4(7) yes
P4 . C72 . C77 . 121.8(7) yes
C73 . C72 . C77 . 118.8(8) yes
C72 . C73 . C74 . 120.1(9) yes
C72 . C73 . H731 . 120.5 no
C74 . C73 . H731 . 119.4 no
C73 . C74 . C75 . 120.3(9) yes
C73 . C74 . H741 . 120.3 no
C75 . C74 . H741 . 119.4 no
C74 . C75 . C76 . 120.8(9) yes
C74 . C75 . H751 . 118.3 no
C76 . C75 . H751 . 120.9 no
C75 . C76 . C77 . 119.7(9) yes
C75 . C76 . H761 . 120.6 no
C77 . C76 . H761 . 119.7 no
C72 . C77 . C76 . 120.3(9) yes
C72 . C77 . H771 . 119.3 no
C76 . C77 . H771 . 120.4 no
P4 . C78 . C79 . 120.0(8) yes
P4 . C78 . C83 . 121.3(8) yes
C79 . C78 . C83 . 118.6(10) yes
C78 . C79 . C80 . 118.9(10) yes
C78 . C79 . H791 . 121.3 no
C80 . C79 . H791 . 119.8 no
C79 . C80 . C81 . 120.3(11) yes
C79 . C80 . H801 . 120.0 no
C81 . C80 . H801 . 119.6 no
C80 . C81 . C82 . 119.8(11) yes
C80 . C81 . H811 . 120.3 no
C82 . C81 . H811 . 119.9 no
C81 . C82 . C83 . 117.4(12) yes
C81 . C82 . H821 . 121.1 no
C83 . C82 . H821 . 121.5 no
C78 . C83 . C82 . 124.5(12) yes
C78 . C83 . H831 . 117.9 no
C82 . C83 . H831 . 117.5 no
C63 . C84 . C85 . 120.0(10) yes
C63 . C84 . H841 . 119.9 no
C85 . C84 . H841 . 120.1 no
C84 . C85 . C86 . 121.1(9) yes
C84 . C85 . H851 . 119.2 no
C86 . C85 . H851 . 119.7 no
C85 . C86 . C87 . 120.2(9) yes
C85 . C86 . H861 . 120.4 no
C87 . C86 . H861 . 119.4 no
C62 . C87 . C86 . 119.0(10) yes
C62 . C87 . H871 . 119.9 no
C86 . C87 . H871 . 121.2 no
P5 . C88 . C89 . 123.9(7) yes
P5 . C88 . C93 . 115.9(7) yes
C89 . C88 . C93 . 120.2(9) yes
C88 . C89 . C90 . 119.7(10) yes
C88 . C89 . H891 . 119.7 no
C90 . C89 . H891 . 120.6 no
C89 . C90 . C91 . 121.6(11) yes
C89 . C90 . H901 . 119.1 no
C91 . C90 . H901 . 119.2 no
C90 . C91 . C92 . 120.6(10) yes
C90 . C91 . H911 . 118.3 no
C92 . C91 . H911 . 121.2 no
C91 . C92 . C93 . 119.8(10) yes
C91 . C92 . H921 . 119.9 no
C93 . C92 . H921 . 120.2 no
C92 . C93 . C88 . 118.0(10) yes
C92 . C93 . H931 . 122.6 no
C88 . C93 . H931 . 119.4 no
P5 . C94 . C95 . 120.6(7) yes
P5 . C94 . C99 . 120.4(7) yes
C95 . C94 . C99 . 118.9(9) yes
C94 . C95 . C96 . 120.3(9) yes
C94 . C95 . H951 . 120.0 no
C96 . C95 . H951 . 119.6 no
C95 . C96 . C97 . 120.5(10) yes
C95 . C96 . H961 . 119.3 no
C97 . C96 . H961 . 120.2 no
C96 . C97 . C98 . 118.5(10) yes
C96 . C97 . H971 . 121.1 no
C98 . C97 . H971 . 120.4 no
C97 . C98 . C99 . 121.2(10) yes
C97 . C98 . H981 . 119.6 no
C99 . C98 . H981 . 119.2 no
C94 . C99 . C98 . 120.5(10) yes
C94 . C99 . H991 . 119.7 no
C98 . C99 . H991 . 119.8 no
Ir2 . P6 . C101 . 113.1(3) yes
Ir2 . P6 . C107 . 113.9(3) yes
C101 . P6 . C107 . 104.3(4) yes
Ir2 . P6 . C113 . 116.0(3) yes
C101 . P6 . C113 . 108.6(4) yes
C107 . P6 . C113 . 99.5(5) yes
P6 . C101 . C102 . 115.3(7) yes
P6 . C101 . C106 . 113.7(6) yes
C102 . C101 . C106 . 112.8(8) yes
P6 . C101 . H1011 . 103.9 no
C102 . C101 . H1011 . 105.8 no
C106 . C101 . H1011 . 103.9 no
C101 . C102 . C103 . 111.4(10) yes
C101 . C102 . H1021 . 109.8 no
C103 . C102 . H1021 . 109.0 no
C101 . C102 . H1022 . 109.3 no
C103 . C102 . H1022 . 110.2 no
H1021 . C102 . H1022 . 107.1 no
C102 . C103 . C104 . 111.6(10) yes
C102 . C103 . H1032 . 109.6 no
C104 . C103 . H1032 . 109.8 no
C102 . C103 . H1031 . 109.0 no
C104 . C103 . H1031 . 109.0 no
H1032 . C103 . H1031 . 107.7 no
C103 . C104 . C105 . 112.6(10) yes
C103 . C104 . H1042 . 109.3 no
C105 . C104 . H1042 . 107.6 no
C103 . C104 . H1041 . 111.3 no
C105 . C104 . H1041 . 107.7 no
H1042 . C104 . H1041 . 108.2 no
C104 . C105 . C106 . 112.1(10) yes
C104 . C105 . H1052 . 110.1 no
C106 . C105 . H1052 . 109.5 no
C104 . C105 . H1051 . 108.8 no
C106 . C105 . H1051 . 108.7 no
H1052 . C105 . H1051 . 107.4 no
C105 . C106 . C101 . 110.6(9) yes
C105 . C106 . H1062 . 108.7 no
C101 . C106 . H1062 . 109.5 no
C105 . C106 . H1061 . 110.1 no
C101 . C106 . H1061 . 110.9 no
H1062 . C106 . H1061 . 107.0 no
P6 . C107 . C108 . 110.7(7) yes
P6 . C107 . C112 . 116.7(7) yes
C108 . C107 . C112 . 111.1(9) yes
P6 . C107 . H1071 . 105.4 no
C108 . C107 . H1071 . 106.3 no
C112 . C107 . H1071 . 105.8 no
C107 . C108 . C109 . 112.3(9) yes
C107 . C108 . H1082 . 109.1 no
C109 . C108 . H1082 . 110.7 no
C107 . C108 . H1081 . 108.8 no
C109 . C108 . H1081 . 109.3 no
H1082 . C108 . H1081 . 106.5 no
C108 . C109 . C110 . 112.2(9) yes
C108 . C109 . H1092 . 108.9 no
C110 . C109 . H1092 . 108.1 no
C108 . C109 . H1091 . 110.6 no
C110 . C109 . H1091 . 109.2 no
H1092 . C109 . H1091 . 107.8 no
C109 . C110 . C111 . 112.0(10) yes
C109 . C110 . H1102 . 109.8 no
C111 . C110 . H1102 . 109.6 no
C109 . C110 . H1101 . 108.7 no
C111 . C110 . H1101 . 109.1 no
H1102 . C110 . H1101 . 107.4 no
C110 . C111 . C112 . 112.0(10) yes
C110 . C111 . H1112 . 108.4 no
C112 . C111 . H1112 . 107.6 no
C110 . C111 . H1111 . 111.1 no
C112 . C111 . H1111 . 110.5 no
H1112 . C111 . H1111 . 107.1 no
C111 . C112 . C107 . 109.7(9) yes
C111 . C112 . H1121 . 111.3 no
C107 . C112 . H1121 . 110.3 no
C111 . C112 . H1122 . 108.5 no
C107 . C112 . H1122 . 108.9 no
H1121 . C112 . H1122 . 108.1 no
P6 . C113 . C114 . 111.6(7) yes
P6 . C113 . C118 . 118.1(7) yes
C114 . C113 . C118 . 109.6(8) yes
P6 . C113 . H1131 . 106.1 no
C114 . C113 . H1131 . 105.4 no
C118 . C113 . H1131 . 105.0 no
C113 . C114 . C115 . 111.6(9) yes
C113 . C114 . H1142 . 108.2 no
C115 . C114 . H1142 . 109.1 no
C113 . C114 . H1141 . 110.2 no
C115 . C114 . H1141 . 110.8 no
H1142 . C114 . H1141 . 106.8 no
C114 . C115 . C116 . 111.9(10) yes
C114 . C115 . H1152 . 110.3 no
C116 . C115 . H1152 . 111.0 no
C114 . C115 . H1151 . 108.1 no
C116 . C115 . H1151 . 108.0 no
H1152 . C115 . H1151 . 107.5 no
C115 . C116 . C117 . 110.9(10) yes
C115 . C116 . H1162 . 111.0 no
C117 . C116 . H1162 . 110.7 no
C115 . C116 . H1161 . 108.5 no
C117 . C116 . H1161 . 107.9 no
H1162 . C116 . H1161 . 107.6 no
C116 . C117 . C118 . 112.8(10) yes
C116 . C117 . H1171 . 109.6 no
C118 . C117 . H1171 . 109.5 no
C116 . C117 . H1172 . 108.2 no
C118 . C117 . H1172 . 109.2 no
H1171 . C117 . H1172 . 107.4 no
C113 . C118 . C117 . 114.0(10) yes
C113 . C118 . H1181 . 109.1 no
C117 . C118 . H1181 . 109.8 no
C113 . C118 . H1182 . 107.4 no
C117 . C118 . H1182 . 107.2 no
H1181 . C118 . H1182 . 109.2 no
F119 . C120 . F121 . 107.5(9) yes
F119 . C120 . F122 . 103.0(9) yes
F121 . C120 . F122 . 106.8(9) yes
F119 . C120 . C123 . 110.8(8) yes
F121 . C120 . C123 . 114.3(8) yes
F122 . C120 . C123 . 113.8(8) yes
C120 . C123 . C124 . 119.8(8) yes
C120 . C123 . C128 . 119.5(8) yes
C124 . C123 . C128 . 120.8(8) yes
C123 . C124 . C125 . 122.3(8) yes
C123 . C124 . H1241 . 118.7 no
C125 . C124 . H1241 . 119.0 no
C124 . C125 . C126 . 115.4(8) yes
C124 . C125 . B1 . 122.8(7) yes
C126 . C125 . B1 . 121.8(7) yes
C125 . C126 . C127 . 122.1(8) yes
C125 . C126 . H1261 . 119.2 no
C127 . C126 . H1261 . 118.6 no
C126 . C127 . C128 . 120.3(8) yes
C126 . C127 . C129 . 118.5(8) yes
C128 . C127 . C129 . 121.2(8) yes
C123 . C128 . C127 . 119.0(8) yes
C123 . C128 . H1281 . 120.2 no
C127 . C128 . H1281 . 120.8 no
C127 . C129 . F1320 . 112.1(6) yes
C127 . C129 . F1321 . 113.5(6) yes
F1320 . C129 . F1321 . 33.3(6) yes
C127 . C129 . F1310 . 114.9(6) yes
F1320 . C129 . F1310 . 105.3(5) yes
F1321 . C129 . F1310 . 75.2(6) yes
C127 . C129 . F1311 . 110.4(6) yes
F1320 . C129 . F1311 . 129.8(6) yes
F1321 . C129 . F1311 . 104.1(5) yes
F1310 . C129 . F1311 . 30.3(6) yes
C127 . C129 . F1300 . 113.4(6) yes
F1320 . C129 . F1300 . 101.8(5) yes
F1321 . C129 . F1300 . 125.1(6) yes
F1310 . C129 . F1300 . 108.3(5) yes
F1311 . C129 . F1300 . 84.4(6) yes
C127 . C129 . F1301 . 113.9(6) yes
F1320 . C129 . F1301 . 81.8(6) yes
F1321 . C129 . F1301 . 109.9(6) yes
F1310 . C129 . F1301 . 122.9(6) yes
F1311 . C129 . F1301 . 104.1(5) yes
F1300 . C129 . F1301 . 21.9(7) yes
C125 . B1 . C134 . 113.6(7) yes
C125 . B1 . C148 . 105.1(7) yes
C134 . B1 . C148 . 113.8(7) yes
C125 . B1 . C162 . 111.3(7) yes
C134 . B1 . C162 . 102.7(7) yes
C148 . B1 . C162 . 110.5(7) yes
B1 . C134 . C135 . 122.2(7) yes
B1 . C134 . C139 . 121.7(7) yes
C135 . C134 . C139 . 115.8(8) yes
C134 . C135 . C136 . 122.0(8) yes
C134 . C135 . H1351 . 119.0 no
C136 . C135 . H1351 . 118.9 no
C135 . C136 . C137 . 120.4(8) yes
C135 . C136 . C144 . 120.4(8) yes
C137 . C136 . C144 . 119.2(8) yes
C136 . C137 . C138 . 118.4(8) yes
C136 . C137 . H1371 . 120.2 no
C138 . C137 . H1371 . 121.4 no
C137 . C138 . C139 . 120.4(8) yes
C137 . C138 . C140 . 120.4(8) yes
C139 . C138 . C140 . 119.1(8) yes
C138 . C139 . C134 . 123.0(8) yes
C138 . C139 . H1391 . 119.2 no
C134 . C139 . H1391 . 117.9 no
C138 . C140 . F141 . 113.9(8) yes
C138 . C140 . F142 . 111.8(8) yes
F141 . C140 . F142 . 107.0(8) yes
C138 . C140 . F143 . 112.5(8) yes
F141 . C140 . F143 . 106.1(8) yes
F142 . C140 . F143 . 104.9(7) yes
C136 . C144 . F145 . 115.5(9) yes
C136 . C144 . F146 . 113.5(9) yes
F145 . C144 . F146 . 103.2(11) yes
C136 . C144 . F147 . 113.8(10) yes
F145 . C144 . F147 . 109.2(11) yes
F146 . C144 . F147 . 100.1(12) yes
B1 . C148 . C149 . 123.2(8) yes
B1 . C148 . C157 . 122.0(7) yes
C149 . C148 . C157 . 114.8(8) yes
C148 . C149 . C150 . 122.5(8) yes
C148 . C149 . H1491 . 118.8 no
C150 . C149 . H1491 . 118.8 no
C149 . C150 . C151 . 118.9(9) yes
C149 . C150 . C155 . 121.7(9) yes
C151 . C150 . C155 . 119.3(9) yes
C150 . C151 . F152 . 113.9(9) yes
C150 . C151 . F153 . 112.2(9) yes
F152 . C151 . F153 . 104.4(9) yes
C150 . C151 . F154 . 113.6(9) yes
F152 . C151 . F154 . 105.3(9) yes
F153 . C151 . F154 . 106.7(10) yes
C150 . C155 . C156 . 118.6(8) yes
C150 . C155 . H1551 . 121.0 no
C156 . C155 . H1551 . 120.4 no
C155 . C156 . C157 . 119.3(8) yes
C155 . C156 . C158 . 119.6(8) yes
C157 . C156 . C158 . 121.1(8) yes
C148 . C157 . C156 . 123.2(8) yes
C148 . C157 . H1571 . 118.2 no
C156 . C157 . H1571 . 118.6 no
C156 . C158 . F159 . 113.8(8) yes
C156 . C158 . F160 . 112.6(8) yes
F159 . C158 . F160 . 108.3(9) yes
C156 . C158 . F161 . 111.1(9) yes
F159 . C158 . F161 . 105.2(8) yes
F160 . C158 . F161 . 105.2(8) yes
B1 . C162 . C163 . 119.6(7) yes
B1 . C162 . C167 . 124.6(7) yes
C163 . C162 . C167 . 115.5(8) yes
C162 . C163 . C164 . 123.0(8) yes
C162 . C163 . H1631 . 118.5 no
C164 . C163 . H1631 . 118.6 no
C163 . C164 . C165 . 120.8(9) yes
C163 . C164 . C172 . 119.4(9) yes
C165 . C164 . C172 . 119.7(8) yes
C164 . C165 . C166 . 117.3(8) yes
C164 . C165 . H1651 . 121.3 no
C166 . C165 . H1651 . 121.4 no
C165 . C166 . C167 . 120.9(8) yes
C165 . C166 . C168 . 119.2(8) yes
C167 . C166 . C168 . 119.8(9) yes
C162 . C167 . C166 . 122.5(8) yes
C162 . C167 . H1671 . 118.7 no
C166 . C167 . H1671 . 118.8 no
C166 . C168 . F169 . 112.3(9) yes
C166 . C168 . F170 . 112.9(8) yes
F169 . C168 . F170 . 107.8(9) yes
C166 . C168 . F171 . 111.0(9) yes
F169 . C168 . F171 . 106.2(8) yes
F170 . C168 . F171 . 106.2(10) yes
C164 . C172 . F173 . 110.2(10) yes
C164 . C172 . F174 . 111.9(9) yes
F173 . C172 . F174 . 107.7(8) yes
C164 . C172 . F175 . 113.4(8) yes
F173 . C172 . F175 . 106.7(9) yes
F174 . C172 . F175 . 106.6(10) yes
F176 . C177 . F178 . 106.5(9) yes
F176 . C177 . F179 . 104.1(8) yes
F178 . C177 . F179 . 107.7(8) yes
F176 . C177 . C180 . 112.4(8) yes
F178 . C177 . C180 . 113.4(8) yes
F179 . C177 . C180 . 112.1(8) yes
C177 . C180 . C181 . 119.0(8) yes
C177 . C180 . C185 . 120.0(8) yes
C181 . C180 . C185 . 121.0(8) yes
C180 . C181 . C182 . 122.2(8) yes
C180 . C181 . H1811 . 118.9 no
C182 . C181 . H1811 . 118.9 no
C181 . C182 . C183 . 116.4(8) yes
C181 . C182 . B2 . 121.4(8) yes
C183 . C182 . B2 . 121.6(8) yes
C182 . C183 . C184 . 120.7(8) yes
C182 . C183 . H1831 . 119.4 no
C184 . C183 . H1831 . 119.9 no
C183 . C184 . C185 . 122.6(8) yes
C183 . C184 . C186 . 118.3(8) yes
C185 . C184 . C186 . 119.1(8) yes
C184 . C185 . C180 . 116.9(8) yes
C184 . C185 . H1851 . 121.4 no
C180 . C185 . H1851 . 121.7 no
C184 . C186 . F187 . 113.6(8) yes
C184 . C186 . F188 . 109.9(8) yes
F187 . C186 . F188 . 103.9(8) yes
C184 . C186 . F189 . 113.9(8) yes
F187 . C186 . F189 . 110.4(8) yes
F188 . C186 . F189 . 104.2(8) yes
C182 . B2 . C191 . 111.9(8) yes
C182 . B2 . C205 . 113.0(7) yes
C191 . B2 . C205 . 104.9(7) yes
C182 . B2 . C219 . 102.9(7) yes
C191 . B2 . C219 . 112.6(8) yes
C205 . B2 . C219 . 111.8(7) yes
B2 . C191 . C192 . 122.4(8) yes
B2 . C191 . C196 . 122.7(8) yes
C192 . C191 . C196 . 114.6(8) yes
C191 . C192 . C193 . 121.6(9) yes
C191 . C192 . H1921 . 118.6 no
C193 . C192 . H1921 . 119.8 no
C192 . C193 . C194 . 120.0(9) yes
C192 . C193 . C201 . 118.2(9) yes
C194 . C193 . C201 . 121.8(10) yes
C193 . C194 . C195 . 119.8(9) yes
C193 . C194 . H1941 . 120.2 no
C195 . C194 . H1941 . 120.0 no
C194 . C195 . C196 . 120.7(9) yes
C194 . C195 . C197 . 119.6(9) yes
C196 . C195 . C197 . 119.7(9) yes
C191 . C196 . C195 . 123.2(9) yes
C191 . C196 . H1961 . 118.1 no
C195 . C196 . H1961 . 118.7 no
C195 . C197 . F198 . 112.4(9) yes
C195 . C197 . F199 . 112.7(9) yes
F198 . C197 . F199 . 106.9(8) yes
C195 . C197 . F200 . 112.2(8) yes
F198 . C197 . F200 . 107.3(9) yes
F199 . C197 . F200 . 104.9(9) yes
C193 . C201 . F202 . 111.2(11) yes
C193 . C201 . F203 . 111.7(10) yes
F202 . C201 . F203 . 105.7(9) yes
C193 . C201 . F204 . 113.2(9) yes
F202 . C201 . F204 . 104.2(10) yes
F203 . C201 . F204 . 110.4(11) yes
B2 . C205 . C206 . 122.8(8) yes
B2 . C205 . C210 . 121.1(7) yes
C206 . C205 . C210 . 116.0(8) yes
C205 . C206 . C207 . 122.2(8) yes
C205 . C206 . H2061 . 119.0 no
C207 . C206 . H2061 . 118.8 no
C206 . C207 . C208 . 120.9(8) yes
C206 . C207 . C215 . 119.3(8) yes
C208 . C207 . C215 . 119.8(7) yes
C207 . C208 . C209 . 117.1(8) yes
C207 . C208 . H2081 . 121.9 no
C209 . C208 . H2081 . 121.0 no
C208 . C209 . C210 . 121.3(8) yes
C208 . C209 . C211 . 119.4(8) yes
C210 . C209 . C211 . 119.3(8) yes
C205 . C210 . C209 . 122.4(8) yes
C205 . C210 . H2101 . 119.1 no
C209 . C210 . H2101 . 118.5 no
C209 . C211 . F212 . 110.8(8) yes
C209 . C211 . F213 . 114.3(8) yes
F212 . C211 . F213 . 105.7(8) yes
C209 . C211 . F214 . 113.2(8) yes
F212 . C211 . F214 . 104.3(8) yes
F213 . C211 . F214 . 107.8(8) yes
C207 . C215 . F216 . 113.3(7) yes
C207 . C215 . F217 . 110.3(8) yes
F216 . C215 . F217 . 103.4(8) yes
C207 . C215 . F218 . 114.1(8) yes
F216 . C215 . F218 . 110.4(9) yes
F217 . C215 . F218 . 104.3(8) yes
B2 . C219 . C220 . 119.7(8) yes
B2 . C219 . C224 . 123.8(9) yes
C220 . C219 . C224 . 116.0(9) yes
C219 . C220 . C221 . 121.9(10) yes
C219 . C220 . H2201 . 118.4 no
C221 . C220 . H2201 . 119.7 no
C220 . C221 . C222 . 119.6(12) yes
C220 . C221 . C229 . 118.8(10) yes
C222 . C221 . C229 . 121.6(10) yes
C221 . C222 . C223 . 118.3(10) yes
C221 . C222 . H2221 . 120.1 no
C223 . C222 . H2221 . 121.6 no
C222 . C223 . C224 . 122.1(12) yes
C222 . C223 . C225 . 118.7(10) yes
C224 . C223 . C225 . 119.1(12) yes
C219 . C224 . C223 . 122.0(11) yes
C219 . C224 . H2241 . 118.1 no
C223 . C224 . H2241 . 119.9 no
C223 . C225 . F2260 . 114.4(7) yes
C223 . C225 . F2261 . 113.0(8) yes
F2260 . C225 . F2261 . 56.0(7) yes
C223 . C225 . F2270 . 111.2(8) yes
F2260 . C225 . F2270 . 100.9(6) yes
F2261 . C225 . F2270 . 135.5(6) yes
C223 . C225 . F2271 . 115.3(8) yes
F2260 . C225 . F2271 . 50.7(7) yes
F2261 . C225 . F2271 . 102.9(6) yes
F2270 . C225 . F2271 . 52.4(7) yes
C223 . C225 . F2280 . 115.9(8) yes
F2260 . C225 . F2280 . 109.5(6) yes
F2261 . C225 . F2280 . 60.6(7) yes
F2270 . C225 . F2280 . 103.3(6) yes
F2271 . C225 . F2280 . 128.6(6) yes
C223 . C225 . F2281 . 114.7(8) yes
F2260 . C225 . F2281 . 130.7(6) yes
F2261 . C225 . F2281 . 99.6(6) yes
F2270 . C225 . F2281 . 65.2(7) yes
F2271 . C225 . F2281 . 109.6(6) yes
F2280 . C225 . F2281 . 41.4(7) yes
C221 . C229 . F2320 . 112.9(7) yes
C221 . C229 . F2321 . 115.0(7) yes
F2320 . C229 . F2321 . 41.1(6) yes
C221 . C229 . F2310 . 118.3(7) yes
F2320 . C229 . F2310 . 105.7(6) yes
F2321 . C229 . F2310 . 69.4(7) yes
C221 . C229 . F2311 . 115.3(7) yes
F2320 . C229 . F2311 . 128.4(6) yes
F2321 . C229 . F2311 . 100.3(5) yes
F2310 . C229 . F2311 . 32.9(7) yes
C221 . C229 . F2300 . 112.5(7) yes
F2320 . C229 . F2300 . 101.6(5) yes
F2321 . C229 . F2300 . 128.5(6) yes
F2310 . C229 . F2300 . 104.1(6) yes
F2311 . C229 . F2300 . 76.0(7) yes
C221 . C229 . F2301 . 115.0(7) yes
F2320 . C229 . F2301 . 71.2(7) yes
F2321 . C229 . F2301 . 106.5(6) yes
F2310 . C229 . F2301 . 122.3(6) yes
F2311 . C229 . F2301 . 103.2(5) yes
F2300 . C229 . F2301 . 32.2(6) yes
C225 . F2260 . F2261 . 62.1(4) yes
C225 . F2260 . F2271 . 64.6(4) yes
F2261 . F2260 . F2271 . 121.2(5) yes
C225 . F2261 . F2260 . 61.9(4) yes
C225 . F2261 . F2280 . 59.6(4) yes
F2260 . F2261 . F2280 . 113.8(5) yes
C225 . F2270 . F2271 . 63.7(3) yes
C225 . F2270 . F2281 . 57.4(4) yes
F2271 . F2270 . F2281 . 112.5(5) yes
C225 . F2271 . F2270 . 63.9(3) yes
C225 . F2271 . F2260 . 64.7(4) yes
F2270 . F2271 . F2260 . 125.2(5) yes
F2261 . F2280 . C225 . 59.8(4) yes
F2261 . F2280 . F2281 . 125.0(5) yes
C225 . F2280 . F2281 . 69.3(4) yes
F2270 . F2281 . C225 . 57.4(4) yes
F2270 . F2281 . F2280 . 121.6(5) yes
C225 . F2281 . F2280 . 69.3(4) yes
C129 . F1320 . F1321 . 73.3(3) yes
C129 . F1320 . F1301 . 49.1(3) yes
F1321 . F1320 . F1301 . 115.1(5) yes
C129 . F1321 . F1320 . 73.5(3) yes
C129 . F1321 . F1310 . 52.4(3) yes
F1320 . F1321 . F1310 . 120.6(5) yes
C129 . F1310 . F1321 . 52.4(3) yes
C129 . F1301 . F1320 . 49.1(3) yes
C229 . F2320 . F2321 . 69.4(3) yes
C229 . F2320 . F2301 . 54.4(3) yes
F2321 . F2320 . F2301 . 116.1(5) yes
C229 . F2321 . F2320 . 69.5(3) yes
C229 . F2321 . F2310 . 55.3(3) yes
F2320 . F2321 . F2310 . 118.1(5) yes
F2321 . F2310 . C229 . 55.3(3) yes
F2321 . F2310 . F2311 . 125.0(5) yes
C229 . F2310 . F2311 . 73.6(4) yes
C229 . F2311 . F2310 . 73.4(3) yes
C229 . F2311 . F2300 . 52.0(3) yes
F2310 . F2311 . F2300 . 117.6(6) yes
C229 . F2300 . F2311 . 52.0(3) yes
C229 . F2300 . F2301 . 73.8(3) yes
F2311 . F2300 . F2301 . 117.4(6) yes
F2320 . F2301 . C229 . 54.4(3) yes
F2320 . F2301 . F2300 . 124.9(5) yes
C229 . F2301 . F2300 . 74.0(3) 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
C52 . H521 . C18 . 141 0.99 2.57 3.390(15) yes



# 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
-4 -18 1 x .
-14 7 13 x .
-1 -4 4 x .
0 -2 5 x .
9 -14 14 x .
2 18 1 x .
# looking for PLATON_SQD.SQF 

# SQUEEZE RESULTS (Version = 110917) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 53 -2 ' '
2 0.000 0.500 0.500 285 43 ' '
3 0.094 0.738 0.074 83 8 ' '
4 0.399 0.469 0.182 17 -1 ' '
5 0.422 0.653 0.597 12 -1 ' '
6 0.578 0.347 0.403 12 -1 ' '
7 0.601 0.531 0.818 16 -1 ' '
8 0.906 0.262 0.926 82 8 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
'The largest void volume is sufficient for a maximum of ca. 14 atoms. No solvent molecules could be modelled in this space, and the elemental analysis for compound 4 showed no evidence of solvate molecules.'
# end of PLATON_SQD.SQF 
####################################################################### 
# 
# 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_Compound7b
_database_code_depnum_ccdc_archive 'CCDC 1568123'
_audit_update_record             
;
2017-10-20 deposited with the CCDC.
2017-10-24 downloaded from the CCDC.
;
_audit_creation_date             2017-10-19
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title CCDC_1568123_Compound_7b
_chemical_name_systematic        .
_chemical_melting_point          .

_cell_length_a                   12.6314(7)
_cell_length_b                   18.2527(12)
_cell_length_c                   21.5647(14)
_cell_angle_alpha                102.884(2)
_cell_angle_beta                 99.609(2)
_cell_angle_gamma                97.872(2)
_cell_volume                     4699.6(5)

_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 0.0033 0.0016 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'
O 0.0106 0.0060 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'
P 0.1023 0.0942 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'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ir -1.4442 7.9887 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

# Given Formula = C55 H45 Cl1 Ir1 O1 P3 
# Dc =      1.47 Fooo =   2088.00 Mu =     30.39 M =   1042.56
# Found Formula = C55 H45 Cl1 Ir1 O1 P3 
# Dc =      1.47 FOOO =   2088.00 Mu =     30.39 M =   1042.56

_chemical_formula_sum            'C55 H45 Cl1 Ir1 O1 P3'
_chemical_formula_moiety         'C55 H45 Cl1 Ir1 O1 P3'
_chemical_compound_source        ?
_chemical_formula_weight         1042.56


_cell_measurement_reflns_used    19225
_cell_measurement_theta_min      2.119
_cell_measurement_theta_max      26.405
_cell_measurement_temperature    100(1)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.067
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_max          0.131

_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2088
_exptl_absorpt_coefficient_mu    3.039

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6890
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Bruker SADABS'
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_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(1)
_diffrn_reflns_number            85302
_reflns_number_total             19225
_diffrn_reflns_av_R_equivalents  0.175
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 19225 
# Theoretical number of reflections is about 38581 


_diffrn_reflns_theta_min         2.119
_diffrn_reflns_theta_max         26.405
_diffrn_measured_fraction_theta_max 0.997

_diffrn_reflns_theta_full        26.405
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_reflns_limit_h_min              -15
_reflns_limit_h_max              15
_reflns_limit_k_min              -22
_reflns_limit_k_max              22
_reflns_limit_l_min              0
_reflns_limit_l_max              26

_oxford_diffrn_Wilson_B_factor   0.75
_oxford_diffrn_Wilson_scale      217.85

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

_refine_diff_density_min         -4.02
_refine_diff_density_max         3.70


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


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         19141
_refine_ls_number_restraints     1255
_refine_ls_number_parameters     1105
_oxford_refine_ls_R_factor_ref   0.1153
_refine_ls_wR_factor_ref         0.1449
_refine_ls_goodness_of_fit_ref   0.9423
_refine_ls_shift/su_max          0.0009856
_refine_ls_shift/su_mean         0.0000163


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        19153
_refine_ls_R_factor_all          0.1156
_refine_ls_wR_factor_all         0.1455

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                12255
_refine_ls_R_factor_gt           0.0616
_refine_ls_wR_factor_gt          0.1180

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #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 +*****P] 
 ,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 0.35662(3) 0.22182(2) 0.185028(17) 0.0095 1.0000 Uani . U . . . .
Ir2 Ir 0.07673(3) -0.23967(2) 0.330626(17) 0.0120 1.0000 Uani . U . . . .
Cl1 Cl 0.47473(18) 0.34087(13) 0.17962(11) 0.0166 1.0000 Uani . U . . . .
Cl2 Cl 0.0644(2) -0.10209(13) 0.36444(11) 0.0214 1.0000 Uani . U . . . .
P1 P 0.20971(18) 0.27070(14) 0.21550(11) 0.0117 1.0000 Uani . U . . . .
P2 P 0.43851(19) 0.13859(14) 0.11949(12) 0.0132 1.0000 Uani . U . . . .
P3 P 0.46202(19) 0.23572(14) 0.29005(11) 0.0122 1.0000 Uani . U . . . .
P4 P 0.0916(2) -0.25213(14) 0.43575(12) 0.0142 1.0000 Uani . U . . . .
P5 P 0.12542(19) -0.24681(14) 0.23165(11) 0.0126 1.0000 Uani . U . . . .
P6 P -0.11428(19) -0.27584(14) 0.29464(11) 0.0129 1.0000 Uani . U . . . .
O1 O 0.3398(5) 0.2487(4) 0.0500(3) 0.0179 1.0000 Uani D U . . . .
O2 O 0.2884(6) -0.1397(4) 0.4134(4) 0.0300 1.0000 Uani D U . . . .
C1 C 0.2687(7) 0.2159(5) 0.0867(4) 0.0134 1.0000 Uani . U . . . .
C2 C 0.2560(8) -0.2123(6) 0.3677(5) 0.0199 1.0000 Uani D U . . . .
C4 C 0.4401(7) 0.1628(5) 0.3345(4) 0.0124 1.0000 Uani . U . . . .
C5 C 0.5144(8) 0.1657(6) 0.3915(4) 0.0168 1.0000 Uani . U . . . .
C6 C 0.4991(9) 0.1102(6) 0.4265(5) 0.0228 1.0000 Uani . U . . . .
C7 C 0.4072(9) 0.0533(6) 0.4052(5) 0.0293 1.0000 Uani . U . . . .
C8 C 0.3308(9) 0.0512(6) 0.3507(5) 0.0311 1.0000 Uani . U . . . .
C9 C 0.3475(8) 0.1061(6) 0.3155(5) 0.0233 1.0000 Uani . U . . . .
C10 C 0.6088(7) 0.2427(6) 0.2945(5) 0.0163 1.0000 Uani . U . . . .
C11 C 0.6485(7) 0.1751(6) 0.2816(4) 0.0168 1.0000 Uani . U . . . .
C12 C 0.7591(8) 0.1752(6) 0.2808(5) 0.0261 1.0000 Uani . U . . . .
C13 C 0.8305(8) 0.2431(7) 0.2913(5) 0.0286 1.0000 Uani . U . . . .
C14 C 0.7918(8) 0.3100(6) 0.3045(6) 0.0298 1.0000 Uani . U . . . .
C15 C 0.6820(7) 0.3115(6) 0.3056(5) 0.0204 1.0000 Uani . U . . . .
C16 C 0.4470(7) 0.3207(5) 0.3493(4) 0.0142 1.0000 Uani . U . . . .
C17 C 0.3957(7) 0.3150(5) 0.4007(4) 0.0125 1.0000 Uani . U . . . .
C18 C 0.3747(8) 0.3794(6) 0.4418(5) 0.0190 1.0000 Uani . U . . . .
C19 C 0.4079(8) 0.4509(6) 0.4331(5) 0.0192 1.0000 Uani . U . . . .
C20 C 0.4603(8) 0.4577(6) 0.3824(4) 0.0197 1.0000 Uani . U . . . .
C21 C 0.4786(8) 0.3934(5) 0.3406(4) 0.0187 1.0000 Uani . U . . . .
C23 C 0.3222(7) 0.0898(5) 0.0547(4) 0.0136 1.0000 Uani . U . . . .
C24 C 0.3099(7) 0.0158(5) 0.0181(4) 0.0152 1.0000 Uani . U . . . .
C25 C 0.2095(8) -0.0193(6) -0.0259(4) 0.0176 1.0000 Uani . U . . . .
C26 C 0.1263(8) 0.0217(5) -0.0307(4) 0.0153 1.0000 Uani . U . . . .
C27 C 0.1387(7) 0.0965(5) 0.0058(4) 0.0151 1.0000 Uani . U . . . .
C28 C 0.2373(7) 0.1329(5) 0.0496(4) 0.0127 1.0000 Uani . U . . . .
C31 C 0.1715(7) 0.2566(5) 0.0854(4) 0.0121 1.0000 Uani . U . . . .
C32 C 0.1296(7) 0.2795(5) 0.1412(4) 0.0129 1.0000 Uani . U . . . .
C34 C 0.1189(7) 0.2046(5) 0.2430(4) 0.0139 1.0000 Uani . U . . . .
C35 C 0.0350(8) 0.1521(5) 0.1985(5) 0.0178 1.0000 Uani . U . . . .
C36 C -0.0275(8) 0.0959(6) 0.2149(5) 0.0257 1.0000 Uani . U . . . .
C37 C -0.0084(8) 0.0896(6) 0.2793(6) 0.0256 1.0000 Uani . U . . . .
C38 C 0.0749(8) 0.1416(6) 0.3248(5) 0.0243 1.0000 Uani . U . . . .
C39 C 0.1360(8) 0.1993(6) 0.3073(5) 0.0226 1.0000 Uani . U . . . .
C40 C 0.2097(7) 0.3665(5) 0.2663(4) 0.0136 1.0000 Uani . U . . . .
C41 C 0.1393(8) 0.3813(6) 0.3081(5) 0.0218 1.0000 Uani . U . . . .
C42 C 0.1352(9) 0.4574(6) 0.3372(5) 0.0257 1.0000 Uani . U . . . .
C43 C 0.1957(8) 0.5173(6) 0.3229(5) 0.0240 1.0000 Uani . U . . . .
C44 C 0.2653(8) 0.5029(6) 0.2802(5) 0.0220 1.0000 Uani . U . . . .
C45 C 0.2725(8) 0.4280(6) 0.2516(5) 0.0204 1.0000 Uani . U . . . .
C46 C 0.0388(7) 0.3143(5) 0.1390(5) 0.0164 1.0000 Uani . U . . . .
C47 C -0.0094(8) 0.3302(5) 0.0839(5) 0.0164 1.0000 Uani . U . . . .
C48 C 0.0343(8) 0.3119(5) 0.0281(5) 0.0180 1.0000 Uani . U . . . .
C49 C 0.1238(8) 0.2757(5) 0.0285(4) 0.0164 1.0000 Uani . U . . . .
C50 C 0.4903(8) 0.0603(6) 0.1460(5) 0.0187 1.0000 Uani . U . . . .
C51 C 0.4298(8) 0.0191(6) 0.1797(5) 0.0210 1.0000 Uani . U . . . .
C52 C 0.4664(8) -0.0405(6) 0.2015(5) 0.0241 1.0000 Uani . U . . . .
C53 C 0.5673(9) -0.0583(6) 0.1906(5) 0.0274 1.0000 Uani . U . . . .
C54 C 0.6273(8) -0.0190(6) 0.1581(5) 0.0265 1.0000 Uani . U . . . .
C55 C 0.5910(8) 0.0406(6) 0.1359(5) 0.0215 1.0000 Uani . U . . . .
C56 C 0.5451(7) 0.1745(5) 0.0803(5) 0.0169 1.0000 Uani . U . . . .
C57 C 0.6409(8) 0.2206(6) 0.1202(5) 0.0195 1.0000 Uani . U . . . .
C58 C 0.7256(8) 0.2432(6) 0.0921(5) 0.0225 1.0000 Uani . U . . . .
C59 C 0.7185(9) 0.2247(6) 0.0270(5) 0.0304 1.0000 Uani . U . . . .
C60 C 0.6227(9) 0.1801(6) -0.0128(5) 0.0308 1.0000 Uani . U . . . .
C61 C 0.5373(8) 0.1562(6) 0.0141(5) 0.0234 1.0000 Uani . U . . . .
C65 C 0.0686(8) -0.3358(5) 0.1701(4) 0.0172 1.0000 Uani . U . . . .
C66 C -0.0322(8) -0.3440(6) 0.1282(5) 0.0217 1.0000 Uani . U . . . .
C67 C -0.0794(9) -0.4136(6) 0.0857(5) 0.0273 1.0000 Uani . U . . . .
C68 C -0.0265(10) -0.4759(6) 0.0821(5) 0.0335 1.0000 Uani . U . . . .
C69 C 0.0732(10) -0.4674(6) 0.1245(6) 0.0373 1.0000 Uani . U . . . .
C70 C 0.1204(9) -0.3981(6) 0.1676(5) 0.0249 1.0000 Uani . U . . . .
C71 C 0.1227(7) -0.1739(5) 0.1864(4) 0.0117 1.0000 Uani . U . . . .
C72 C 0.1177(8) -0.1891(6) 0.1187(5) 0.0177 1.0000 Uani . U . . . .
C73 C 0.1248(8) -0.1316(6) 0.0874(5) 0.0200 1.0000 Uani . U . . . .
C74 C 0.1357(7) -0.0570(6) 0.1217(5) 0.0185 1.0000 Uani . U . . . .
C75 C 0.1403(7) -0.0401(6) 0.1881(5) 0.0178 1.0000 Uani . U . . . .
C76 C 0.1335(7) -0.0977(5) 0.2193(5) 0.0160 1.0000 Uani . U . . . .
C77 C 0.2729(7) -0.2439(6) 0.2477(5) 0.0167 1.0000 Uani . U . . . .
C78 C 0.3318(8) -0.2554(6) 0.1983(5) 0.0269 1.0000 Uani . U . . . .
C79 C 0.4429(9) -0.2353(7) 0.2156(6) 0.0362 1.0000 Uani . U . . . .
C80 C 0.4953(10) -0.2023(8) 0.2799(6) 0.0432 1.0000 Uani . U . . . .
C81 C 0.4366(9) -0.1909(8) 0.3282(6) 0.0390 1.0000 Uani . U . . . .
C82 C 0.3227(8) -0.2158(6) 0.3131(5) 0.0206 1.0000 Uani . U . . . .
C85 C 0.2902(8) -0.2695(6) 0.4084(4) 0.0164 1.0000 Uani . U . . . .
C86 C 0.3850(8) -0.3019(6) 0.4106(5) 0.0195 1.0000 Uani . U . . . .
C87 C 0.4107(7) -0.3448(5) 0.4548(5) 0.0177 1.0000 Uani . U . . . .
C88 C 0.3436(7) -0.3558(5) 0.4973(5) 0.0165 1.0000 Uani . U . . . .
C89 C 0.2496(8) -0.3246(5) 0.4953(4) 0.0141 1.0000 Uani . U . . . .
C90 C 0.2205(7) -0.2838(5) 0.4497(4) 0.0139 1.0000 Uani . U . . . .
C92 C 0.0979(8) -0.1681(5) 0.5008(4) 0.0149 1.0000 Uani . U . . . .
C93 C 0.0093(8) -0.1309(5) 0.5005(5) 0.0166 1.0000 Uani . U . . . .
C94 C 0.0128(9) -0.0645(6) 0.5478(5) 0.0209 1.0000 Uani . U . . . .
C95 C 0.1072(9) -0.0355(6) 0.5954(5) 0.0241 1.0000 Uani . U . . . .
C96 C 0.1954(9) -0.0723(6) 0.5959(5) 0.0267 1.0000 Uani . U . . . .
C97 C 0.1920(8) -0.1386(6) 0.5488(4) 0.0219 1.0000 Uani . U . . . .
C98 C 0.0005(8) -0.3276(5) 0.4552(4) 0.0148 1.0000 Uani . U . . . .
C99 C -0.0278(8) -0.3986(6) 0.4119(5) 0.0214 1.0000 Uani . U . . . .
C100 C -0.0921(9) -0.4587(6) 0.4246(5) 0.0253 1.0000 Uani . U . . . .
C101 C -0.1312(9) -0.4456(6) 0.4824(5) 0.0275 1.0000 Uani . U . . . .
C102 C -0.1017(9) -0.3742(7) 0.5261(5) 0.0296 1.0000 Uani . U . . . .
C103 C -0.0378(8) -0.3165(6) 0.5118(5) 0.0242 1.0000 Uani . U . . . .
C105 C -0.1748(7) -0.2421(5) 0.2243(4) 0.0129 1.0000 Uani . U . . . .
C106 C -0.1265(8) -0.1725(6) 0.2166(5) 0.0177 1.0000 Uani . U . . . .
C107 C -0.1641(9) -0.1463(6) 0.1632(5) 0.0242 1.0000 Uani . U . . . .
C108 C -0.2506(8) -0.1906(7) 0.1154(5) 0.0275 1.0000 Uani . U . . . .
C109 C -0.3025(9) -0.2586(7) 0.1221(5) 0.0297 1.0000 Uani . U . . . .
C110 C -0.2648(8) -0.2856(6) 0.1760(5) 0.0234 1.0000 Uani . U . . . .
C111 C -0.1719(8) -0.3798(5) 0.2686(5) 0.0170 1.0000 Uani . U . . . .
C112 C -0.1064(8) -0.4308(5) 0.2473(5) 0.0192 1.0000 Uani . U . . . .
C113 C -0.1494(9) -0.5087(6) 0.2252(5) 0.0258 1.0000 Uani . U . . . .
C114 C -0.2594(9) -0.5353(6) 0.2232(6) 0.0323 1.0000 Uani . U . . . .
C115 C -0.3252(9) -0.4839(6) 0.2441(6) 0.0335 1.0000 Uani . U . . . .
C116 C -0.2813(8) -0.4065(6) 0.2673(5) 0.0234 1.0000 Uani . U . . . .
C117 C -0.1940(7) -0.2395(6) 0.3543(4) 0.0160 1.0000 Uani . U . . . .
C118 C -0.2257(8) -0.2798(6) 0.3982(5) 0.0193 1.0000 Uani . U . . . .
C119 C -0.2793(8) -0.2472(7) 0.4459(5) 0.0288 1.0000 Uani . U . . . .
C120 C -0.3006(8) -0.1740(7) 0.4513(5) 0.0269 1.0000 Uani . U . . . .
C121 C -0.2697(8) -0.1324(6) 0.4087(5) 0.0230 1.0000 Uani . U . . . .
C122 C -0.2179(8) -0.1656(6) 0.3601(5) 0.0182 1.0000 Uani . U . . . .
H1 H 0.2811 0.1406 0.1741 0.0316 1.0000 Uiso R . . . . .
H2 H 0.0869 -0.3220 0.3210 0.0316 1.0000 Uiso R . . . . .
H51 H 0.5752 0.2056 0.4061 0.0210 1.0000 Uiso R . . . . .
H61 H 0.5506 0.1119 0.4640 0.0270 1.0000 Uiso R . . . . .
H71 H 0.3980 0.0149 0.4283 0.0342 1.0000 Uiso R . . . . .
H81 H 0.2668 0.0130 0.3376 0.0350 1.0000 Uiso R . . . . .
H91 H 0.2950 0.1051 0.2781 0.0282 1.0000 Uiso R . . . . .
H111 H 0.6003 0.1279 0.2738 0.0209 1.0000 Uiso R . . . . .
H121 H 0.7851 0.1283 0.2725 0.0320 1.0000 Uiso R . . . . .
H131 H 0.9048 0.2431 0.2890 0.0340 1.0000 Uiso R . . . . .
H141 H 0.8411 0.3569 0.3131 0.0350 1.0000 Uiso R . . . . .
H151 H 0.6569 0.3589 0.3139 0.0252 1.0000 Uiso R . . . . .
H171 H 0.3735 0.2658 0.4076 0.0167 1.0000 Uiso R . . . . .
H181 H 0.3378 0.3740 0.4757 0.0240 1.0000 Uiso R . . . . .
H191 H 0.3943 0.4947 0.4612 0.0240 1.0000 Uiso R . . . . .
H201 H 0.4833 0.5071 0.3766 0.0241 1.0000 Uiso R . . . . .
H211 H 0.5136 0.3988 0.3056 0.0229 1.0000 Uiso R . . . . .
H241 H 0.3679 -0.0118 0.0227 0.0179 1.0000 Uiso R . . . . .
H251 H 0.1998 -0.0700 -0.0513 0.0201 1.0000 Uiso R . . . . .
H261 H 0.0594 -0.0017 -0.0594 0.0190 1.0000 Uiso R . . . . .
H271 H 0.0796 0.1235 0.0011 0.0190 1.0000 Uiso R . . . . .
H351 H 0.0219 0.1562 0.1551 0.0220 1.0000 Uiso R . . . . .
H361 H -0.0844 0.0614 0.1832 0.0310 1.0000 Uiso R . . . . .
H371 H -0.0503 0.0504 0.2919 0.0300 1.0000 Uiso R . . . . .
H381 H 0.0896 0.1381 0.3684 0.0291 1.0000 Uiso R . . . . .
H391 H 0.1906 0.2358 0.3393 0.0280 1.0000 Uiso R . . . . .
H411 H 0.0946 0.3401 0.3171 0.0280 1.0000 Uiso R . . . . .
H421 H 0.0882 0.4670 0.3669 0.0320 1.0000 Uiso R . . . . .
H431 H 0.1901 0.5680 0.3420 0.0290 1.0000 Uiso R . . . . .
H441 H 0.3076 0.5442 0.2704 0.0270 1.0000 Uiso R . . . . .
H451 H 0.3191 0.4181 0.2221 0.0251 1.0000 Uiso R . . . . .
H461 H 0.0097 0.3269 0.1767 0.0201 1.0000 Uiso R . . . . .
H471 H -0.0722 0.3532 0.0828 0.0190 1.0000 Uiso R . . . . .
H481 H 0.0035 0.3254 -0.0098 0.0211 1.0000 Uiso R . . . . .
H491 H 0.1532 0.2634 -0.0092 0.0202 1.0000 Uiso R . . . . .
H511 H 0.3626 0.0323 0.1876 0.0260 1.0000 Uiso R . . . . .
H521 H 0.4242 -0.0689 0.2235 0.0291 1.0000 Uiso R . . . . .
H531 H 0.5938 -0.0985 0.2063 0.0350 1.0000 Uiso R . . . . .
H541 H 0.6952 -0.0321 0.1514 0.0330 1.0000 Uiso R . . . . .
H551 H 0.6335 0.0678 0.1132 0.0271 1.0000 Uiso R . . . . .
H571 H 0.6476 0.2354 0.1656 0.0239 1.0000 Uiso R . . . . .
H581 H 0.7911 0.2726 0.1191 0.0270 1.0000 Uiso R . . . . .
H591 H 0.7770 0.2421 0.0089 0.0380 1.0000 Uiso R . . . . .
H601 H 0.6166 0.1662 -0.0585 0.0360 1.0000 Uiso R . . . . .
H611 H 0.4716 0.1266 -0.0129 0.0280 1.0000 Uiso R . . . . .
H661 H -0.0683 -0.3015 0.1296 0.0261 1.0000 Uiso R . . . . .
H671 H -0.1489 -0.4189 0.0583 0.0330 1.0000 Uiso R . . . . .
H681 H -0.0569 -0.5231 0.0513 0.0400 1.0000 Uiso R . . . . .
H691 H 0.1091 -0.5103 0.1238 0.0431 1.0000 Uiso R . . . . .
H701 H 0.1886 -0.3931 0.1958 0.0312 1.0000 Uiso R . . . . .
H721 H 0.1108 -0.2402 0.0946 0.0230 1.0000 Uiso R . . . . .
H731 H 0.1218 -0.1434 0.0420 0.0241 1.0000 Uiso R . . . . .
H741 H 0.1398 -0.0172 0.1002 0.0229 1.0000 Uiso R . . . . .
H751 H 0.1482 0.0115 0.2119 0.0211 1.0000 Uiso R . . . . .
H761 H 0.1360 -0.0855 0.2647 0.0199 1.0000 Uiso R . . . . .
H781 H 0.2957 -0.2759 0.1542 0.0310 1.0000 Uiso R . . . . .
H791 H 0.4844 -0.2437 0.1828 0.0420 1.0000 Uiso R . . . . .
H801 H 0.5725 -0.1876 0.2903 0.0491 1.0000 Uiso R . . . . .
H811 H 0.4718 -0.1656 0.3724 0.0439 1.0000 Uiso R . . . . .
H861 H 0.4318 -0.2940 0.3820 0.0239 1.0000 Uiso R . . . . .
H871 H 0.4748 -0.3661 0.4559 0.0211 1.0000 Uiso R . . . . .
H881 H 0.3608 -0.3849 0.5275 0.0200 1.0000 Uiso R . . . . .
H891 H 0.2049 -0.3313 0.5253 0.0172 1.0000 Uiso R . . . . .
H931 H -0.0540 -0.1509 0.4673 0.0211 1.0000 Uiso R . . . . .
H941 H -0.0486 -0.0395 0.5475 0.0250 1.0000 Uiso R . . . . .
H951 H 0.1109 0.0101 0.6276 0.0291 1.0000 Uiso R . . . . .
H961 H 0.2585 -0.0524 0.6289 0.0320 1.0000 Uiso R . . . . .
H971 H 0.2529 -0.1641 0.5490 0.0272 1.0000 Uiso R . . . . .
H991 H -0.0022 -0.4061 0.3724 0.0261 1.0000 Uiso R . . . . .
H1001 H -0.1080 -0.5079 0.3949 0.0281 1.0000 Uiso R . . . . .
H1011 H -0.1785 -0.4855 0.4912 0.0331 1.0000 Uiso R . . . . .
H1021 H -0.1262 -0.3659 0.5656 0.0360 1.0000 Uiso R . . . . .
H1031 H -0.0184 -0.2677 0.5412 0.0301 1.0000 Uiso R . . . . .
H1061 H -0.0663 -0.1427 0.2490 0.0222 1.0000 Uiso R . . . . .
H1071 H -0.1307 -0.0978 0.1593 0.0291 1.0000 Uiso R . . . . .
H1081 H -0.2734 -0.1744 0.0775 0.0340 1.0000 Uiso R . . . . .
H1091 H -0.3638 -0.2864 0.0908 0.0347 1.0000 Uiso R . . . . .
H1101 H -0.2994 -0.3335 0.1797 0.0292 1.0000 Uiso R . . . . .
H1121 H -0.0320 -0.4127 0.2482 0.0249 1.0000 Uiso R . . . . .
H1131 H -0.1043 -0.5440 0.2117 0.0301 1.0000 Uiso R . . . . .
H1141 H -0.2888 -0.5880 0.2070 0.0381 1.0000 Uiso R . . . . .
H1151 H -0.3998 -0.5017 0.2429 0.0391 1.0000 Uiso R . . . . .
H1161 H -0.3265 -0.3713 0.2825 0.0290 1.0000 Uiso R . . . . .
H1181 H -0.2094 -0.3295 0.3957 0.0229 1.0000 Uiso R . . . . .
H1191 H -0.3012 -0.2752 0.4747 0.0341 1.0000 Uiso R . . . . .
H1201 H -0.3368 -0.1521 0.4838 0.0321 1.0000 Uiso R . . . . .
H1211 H -0.2837 -0.0817 0.4130 0.0270 1.0000 Uiso R . . . . .
H1221 H -0.1976 -0.1375 0.3306 0.0232 1.0000 Uiso R . . . . .
H21 H 0.249(6) -0.110(2) 0.402(3) 0.0384 1.0000 Uiso D . . . . .
H11 H 0.386(6) 0.285(4) 0.075(4) 0.0208 1.0000 Uiso D . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.069894(10)
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 . Cl1 . 2.499(2) yes
Ir1 . P1 . 2.296(2) yes
Ir1 . P2 . 2.310(2) yes
Ir1 . P3 . 2.369(2) yes
Ir1 . C1 . 2.195(9) yes
Ir1 . H1 . 1.596 no
Ir2 . Cl2 . 2.488(2) yes
Ir2 . P4 . 2.308(2) yes
Ir2 . P5 . 2.299(2) yes
Ir2 . P6 . 2.360(2) yes
Ir2 . C2 . 2.219(9) yes
Ir2 . H2 . 1.498 no
P1 . C32 . 1.799(9) yes
P1 . C34 . 1.814(9) yes
P1 . C40 . 1.845(9) yes
P2 . C23 . 1.818(9) yes
P2 . C50 . 1.814(10) yes
P2 . C56 . 1.828(9) yes
P3 . C4 . 1.823(9) yes
P3 . C10 . 1.826(9) yes
P3 . C16 . 1.831(9) yes
P4 . C90 . 1.802(9) yes
P4 . C92 . 1.815(9) yes
P4 . C98 . 1.839(10) yes
P5 . C65 . 1.821(10) yes
P5 . C71 . 1.819(9) yes
P5 . C77 . 1.828(9) yes
P6 . C105 . 1.850(9) yes
P6 . C111 . 1.858(10) yes
P6 . C117 . 1.829(9) yes
O1 . C1 . 1.445(10) yes
O1 . H11 . 0.832(18) no
O2 . C2 . 1.424(12) yes
O2 . H21 . 0.839(18) no
C1 . C28 . 1.511(13) yes
C1 . C31 . 1.520(13) yes
C2 . C82 . 1.555(14) yes
C2 . C85 . 1.566(13) yes
C4 . C5 . 1.402(12) yes
C4 . C9 . 1.388(13) yes
C5 . C6 . 1.403(13) yes
C5 . H51 . 0.940 no
C6 . C7 . 1.385(15) yes
C6 . H61 . 0.942 no
C7 . C8 . 1.380(15) yes
C7 . H71 . 0.953 no
C8 . C9 . 1.400(15) yes
C8 . H81 . 0.948 no
C9 . H91 . 0.949 no
C10 . C11 . 1.385(13) yes
C10 . C15 . 1.400(13) yes
C11 . C12 . 1.400(13) yes
C11 . H111 . 0.948 no
C12 . C13 . 1.377(15) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.366(15) yes
C13 . H131 . 0.949 no
C14 . C15 . 1.395(13) yes
C14 . H141 . 0.948 no
C15 . H151 . 0.952 no
C16 . C17 . 1.390(13) yes
C16 . C21 . 1.396(13) yes
C17 . C18 . 1.392(12) yes
C17 . H171 . 0.954 no
C18 . C19 . 1.378(14) yes
C18 . H181 . 0.946 no
C19 . C20 . 1.389(14) yes
C19 . H191 . 0.944 no
C20 . C21 . 1.384(13) yes
C20 . H201 . 0.952 no
C21 . H211 . 0.952 no
C23 . C24 . 1.378(12) yes
C23 . C28 . 1.417(13) yes
C24 . C25 . 1.421(13) yes
C24 . H241 . 0.948 no
C25 . C26 . 1.374(13) yes
C25 . H251 . 0.945 no
C26 . C27 . 1.389(13) yes
C26 . H261 . 0.942 no
C27 . C28 . 1.408(12) yes
C27 . H271 . 0.954 no
C31 . C32 . 1.396(12) yes
C31 . C49 . 1.411(12) yes
C32 . C46 . 1.386(13) yes
C34 . C35 . 1.391(13) yes
C34 . C39 . 1.394(13) yes
C35 . C36 . 1.354(13) yes
C35 . H351 . 0.943 no
C36 . C37 . 1.403(15) yes
C36 . H361 . 0.949 no
C37 . C38 . 1.392(15) yes
C37 . H371 . 0.947 no
C38 . C39 . 1.377(14) yes
C38 . H381 . 0.947 no
C39 . H391 . 0.953 no
C40 . C41 . 1.379(13) yes
C40 . C45 . 1.409(13) yes
C41 . C42 . 1.403(14) yes
C41 . H411 . 0.953 no
C42 . C43 . 1.369(15) yes
C42 . H421 . 0.949 no
C43 . C44 . 1.384(14) yes
C43 . H431 . 0.944 no
C44 . C45 . 1.391(13) yes
C44 . H441 . 0.947 no
C45 . H451 . 0.943 no
C46 . C47 . 1.351(13) yes
C46 . H461 . 0.942 no
C47 . C48 . 1.399(13) yes
C47 . H471 . 0.947 no
C48 . C49 . 1.386(13) yes
C48 . H481 . 0.942 no
C49 . H491 . 0.945 no
C50 . C51 . 1.397(13) yes
C50 . C55 . 1.406(13) yes
C51 . C52 . 1.383(14) yes
C51 . H511 . 0.945 no
C52 . C53 . 1.401(14) yes
C52 . H521 . 0.946 no
C53 . C54 . 1.353(15) yes
C53 . H531 . 0.952 no
C54 . C55 . 1.387(14) yes
C54 . H541 . 0.947 no
C55 . H551 . 0.947 no
C56 . C57 . 1.400(13) yes
C56 . C61 . 1.376(13) yes
C57 . C58 . 1.375(13) yes
C57 . H571 . 0.942 no
C58 . C59 . 1.354(14) yes
C58 . H581 . 0.943 no
C59 . C60 . 1.391(15) yes
C59 . H591 . 0.941 no
C60 . C61 . 1.372(14) yes
C60 . H601 . 0.949 no
C61 . H611 . 0.946 no
C65 . C66 . 1.401(13) yes
C65 . C70 . 1.384(14) yes
C66 . C67 . 1.377(14) yes
C66 . H661 . 0.950 no
C67 . C68 . 1.390(16) yes
C67 . H671 . 0.952 no
C68 . C69 . 1.395(16) yes
C68 . H681 . 0.949 no
C69 . C70 . 1.380(14) yes
C69 . H691 . 0.956 no
C70 . H701 . 0.947 no
C71 . C72 . 1.412(12) yes
C71 . C76 . 1.390(13) yes
C72 . C73 . 1.369(13) yes
C72 . H721 . 0.946 no
C73 . C74 . 1.374(14) yes
C73 . H731 . 0.947 no
C74 . C75 . 1.385(13) yes
C74 . H741 . 0.944 no
C75 . C76 . 1.370(13) yes
C75 . H751 . 0.950 no
C76 . H761 . 0.947 no
C77 . C78 . 1.394(13) yes
C77 . C82 . 1.392(13) yes
C78 . C79 . 1.366(15) yes
C78 . H781 . 0.949 no
C79 . C80 . 1.391(17) yes
C79 . H791 . 0.946 no
C80 . C81 . 1.372(17) yes
C80 . H801 . 0.949 no
C81 . C82 . 1.407(14) yes
C81 . H811 . 0.961 no
C85 . C86 . 1.404(13) yes
C85 . C90 . 1.392(13) yes
C86 . C87 . 1.386(14) yes
C86 . H861 . 0.942 no
C87 . C88 . 1.377(14) yes
C87 . H871 . 0.946 no
C88 . C89 . 1.385(12) yes
C88 . H881 . 0.944 no
C89 . C90 . 1.392(12) yes
C89 . H891 . 0.943 no
C92 . C93 . 1.386(13) yes
C92 . C97 . 1.393(13) yes
C93 . C94 . 1.389(13) yes
C93 . H931 . 0.947 no
C94 . C95 . 1.389(14) yes
C94 . H941 . 0.952 no
C95 . C96 . 1.378(15) yes
C95 . H951 . 0.948 no
C96 . C97 . 1.386(14) yes
C96 . H961 . 0.943 no
C97 . H971 . 0.952 no
C98 . C99 . 1.378(13) yes
C98 . C103 . 1.371(13) yes
C99 . C100 . 1.380(14) yes
C99 . H991 . 0.949 no
C100 . C101 . 1.400(14) yes
C100 . H1001 . 0.952 no
C101 . C102 . 1.388(15) yes
C101 . H1011 . 0.950 no
C102 . C103 . 1.361(15) yes
C102 . H1021 . 0.941 no
C103 . H1031 . 0.944 no
C105 . C106 . 1.391(13) yes
C105 . C110 . 1.413(13) yes
C106 . C107 . 1.379(13) yes
C106 . H1061 . 0.949 no
C107 . C108 . 1.386(15) yes
C107 . H1071 . 0.955 no
C108 . C109 . 1.370(16) yes
C108 . H1081 . 0.944 no
C109 . C110 . 1.397(14) yes
C109 . H1091 . 0.938 no
C110 . H1101 . 0.948 no
C111 . C112 . 1.383(13) yes
C111 . C116 . 1.395(13) yes
C112 . C113 . 1.394(13) yes
C112 . H1121 . 0.948 no
C113 . C114 . 1.398(15) yes
C113 . H1131 . 0.947 no
C114 . C115 . 1.387(16) yes
C114 . H1141 . 0.946 no
C115 . C116 . 1.390(14) yes
C115 . H1151 . 0.948 no
C116 . H1161 . 0.957 no
C117 . C118 . 1.397(13) yes
C117 . C122 . 1.407(13) yes
C118 . C119 . 1.392(14) yes
C118 . H1181 . 0.950 no
C119 . C120 . 1.382(15) yes
C119 . H1191 . 0.941 no
C120 . C121 . 1.386(14) yes
C120 . H1201 . 0.943 no
C121 . C122 . 1.396(13) yes
C121 . H1211 . 0.955 no
C122 . H1221 . 0.947 no
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
Cl1 . Ir1 . P1 . 100.36(8) yes
Cl1 . Ir1 . P2 . 95.70(8) yes
P1 . Ir1 . P2 . 153.92(8) yes
Cl1 . Ir1 . P3 . 88.10(8) yes
P1 . Ir1 . P3 . 98.32(8) yes
P2 . Ir1 . P3 . 102.65(8) yes
Cl1 . Ir1 . C1 . 87.5(2) yes
P1 . Ir1 . C1 . 83.4(2) yes
P2 . Ir1 . C1 . 76.9(3) yes
P3 . Ir1 . C1 . 175.5(2) yes
Cl1 . Ir1 . H1 . 169.1 no
P1 . Ir1 . H1 . 84.8 no
P2 . Ir1 . H1 . 76.2 no
P3 . Ir1 . H1 . 100.7 no
C1 . Ir1 . H1 . 83.6 no
Cl2 . Ir2 . P4 . 92.13(8) yes
Cl2 . Ir2 . P5 . 101.17(8) yes
P4 . Ir2 . P5 . 156.85(9) yes
Cl2 . Ir2 . P6 . 92.12(9) yes
P4 . Ir2 . P6 . 99.39(8) yes
P5 . Ir2 . P6 . 98.97(8) yes
Cl2 . Ir2 . C2 . 90.7(3) yes
P4 . Ir2 . C2 . 77.7(3) yes
P5 . Ir2 . C2 . 83.2(3) yes
P6 . Ir2 . C2 . 176.0(3) yes
Cl2 . Ir2 . H2 . 171.3 no
P4 . Ir2 . H2 . 79.2 no
P5 . Ir2 . H2 . 86.8 no
P6 . Ir2 . H2 . 90.0 no
C2 . Ir2 . H2 . 86.8 no
Ir1 . P1 . C32 . 104.6(3) yes
Ir1 . P1 . C34 . 113.3(3) yes
C32 . P1 . C34 . 103.9(4) yes
Ir1 . P1 . C40 . 127.7(3) yes
C32 . P1 . C40 . 98.0(4) yes
C34 . P1 . C40 . 105.8(4) yes
Ir1 . P2 . C23 . 100.5(3) yes
Ir1 . P2 . C50 . 121.3(3) yes
C23 . P2 . C50 . 102.8(4) yes
Ir1 . P2 . C56 . 120.8(3) yes
C23 . P2 . C56 . 106.5(4) yes
C50 . P2 . C56 . 102.6(4) yes
Ir1 . P3 . C4 . 121.0(3) yes
Ir1 . P3 . C10 . 115.2(3) yes
C4 . P3 . C10 . 99.3(4) yes
Ir1 . P3 . C16 . 113.0(3) yes
C4 . P3 . C16 . 100.8(4) yes
C10 . P3 . C16 . 105.3(4) yes
Ir2 . P4 . C90 . 102.0(3) yes
Ir2 . P4 . C92 . 119.0(3) yes
C90 . P4 . C92 . 107.4(4) yes
Ir2 . P4 . C98 . 121.0(3) yes
C90 . P4 . C98 . 101.2(4) yes
C92 . P4 . C98 . 104.0(4) yes
Ir2 . P5 . C65 . 115.4(3) yes
Ir2 . P5 . C71 . 126.2(3) yes
C65 . P5 . C71 . 104.0(4) yes
Ir2 . P5 . C77 . 105.0(3) yes
C65 . P5 . C77 . 105.2(5) yes
C71 . P5 . C77 . 97.9(4) yes
Ir2 . P6 . C105 . 116.1(3) yes
Ir2 . P6 . C111 . 117.4(3) yes
C105 . P6 . C111 . 102.0(4) yes
Ir2 . P6 . C117 . 114.8(3) yes
C105 . P6 . C117 . 101.3(4) yes
C111 . P6 . C117 . 102.8(4) yes
C1 . O1 . H11 . 109(7) no
C2 . O2 . H21 . 109.3(10) no
Ir1 . C1 . O1 . 111.4(6) yes
Ir1 . C1 . C28 . 108.3(6) yes
O1 . C1 . C28 . 103.4(7) yes
Ir1 . C1 . C31 . 113.8(6) yes
O1 . C1 . C31 . 107.1(7) yes
C28 . C1 . C31 . 112.4(7) yes
Ir2 . C2 . O2 . 111.7(6) yes
Ir2 . C2 . C82 . 113.4(6) yes
O2 . C2 . C82 . 109.6(8) yes
Ir2 . C2 . C85 . 109.4(6) yes
O2 . C2 . C85 . 103.5(7) yes
C82 . C2 . C85 . 108.6(8) yes
P3 . C4 . C5 . 120.1(7) yes
P3 . C4 . C9 . 121.5(7) yes
C5 . C4 . C9 . 118.2(9) yes
C4 . C5 . C6 . 121.1(9) yes
C4 . C5 . H51 . 118.9 no
C6 . C5 . H51 . 120.1 no
C5 . C6 . C7 . 119.0(9) yes
C5 . C6 . H61 . 120.3 no
C7 . C6 . H61 . 120.7 no
C6 . C7 . C8 . 120.8(10) yes
C6 . C7 . H71 . 118.8 no
C8 . C7 . H71 . 120.3 no
C7 . C8 . C9 . 119.7(10) yes
C7 . C8 . H81 . 119.9 no
C9 . C8 . H81 . 120.4 no
C8 . C9 . C4 . 121.0(9) yes
C8 . C9 . H91 . 120.0 no
C4 . C9 . H91 . 119.0 no
P3 . C10 . C11 . 117.4(7) yes
P3 . C10 . C15 . 124.3(7) yes
C11 . C10 . C15 . 118.2(9) yes
C10 . C11 . C12 . 121.1(10) yes
C10 . C11 . H111 . 119.5 no
C12 . C11 . H111 . 119.4 no
C11 . C12 . C13 . 120.4(10) yes
C11 . C12 . H121 . 119.9 no
C13 . C12 . H121 . 119.7 no
C12 . C13 . C14 . 118.8(10) yes
C12 . C13 . H131 . 120.4 no
C14 . C13 . H131 . 120.8 no
C13 . C14 . C15 . 122.0(10) yes
C13 . C14 . H141 . 119.0 no
C15 . C14 . H141 . 119.0 no
C10 . C15 . C14 . 119.6(10) yes
C10 . C15 . H151 . 120.1 no
C14 . C15 . H151 . 120.3 no
P3 . C16 . C17 . 121.6(7) yes
P3 . C16 . C21 . 120.3(7) yes
C17 . C16 . C21 . 117.9(9) yes
C16 . C17 . C18 . 121.4(9) yes
C16 . C17 . H171 . 119.3 no
C18 . C17 . H171 . 119.3 no
C17 . C18 . C19 . 119.9(9) yes
C17 . C18 . H181 . 119.9 no
C19 . C18 . H181 . 120.2 no
C18 . C19 . C20 . 119.4(9) yes
C18 . C19 . H191 . 120.1 no
C20 . C19 . H191 . 120.5 no
C19 . C20 . C21 . 120.6(10) yes
C19 . C20 . H201 . 119.2 no
C21 . C20 . H201 . 120.2 no
C16 . C21 . C20 . 120.7(9) yes
C16 . C21 . H211 . 119.4 no
C20 . C21 . H211 . 119.8 no
P2 . C23 . C24 . 125.0(7) yes
P2 . C23 . C28 . 112.9(7) yes
C24 . C23 . C28 . 121.8(8) yes
C23 . C24 . C25 . 119.7(9) yes
C23 . C24 . H241 . 120.0 no
C25 . C24 . H241 . 120.3 no
C24 . C25 . C26 . 119.0(9) yes
C24 . C25 . H251 . 120.7 no
C26 . C25 . H251 . 120.3 no
C25 . C26 . C27 . 121.4(9) yes
C25 . C26 . H261 . 119.0 no
C27 . C26 . H261 . 119.6 no
C26 . C27 . C28 . 120.9(9) yes
C26 . C27 . H271 . 119.4 no
C28 . C27 . H271 . 119.7 no
C1 . C28 . C23 . 115.0(8) yes
C1 . C28 . C27 . 127.5(8) yes
C23 . C28 . C27 . 117.1(8) yes
C1 . C31 . C32 . 121.1(8) yes
C1 . C31 . C49 . 121.0(8) yes
C32 . C31 . C49 . 117.8(9) yes
P1 . C32 . C31 . 115.7(7) yes
P1 . C32 . C46 . 123.2(7) yes
C31 . C32 . C46 . 120.7(8) yes
P1 . C34 . C35 . 120.1(7) yes
P1 . C34 . C39 . 122.1(7) yes
C35 . C34 . C39 . 117.5(9) yes
C34 . C35 . C36 . 122.8(10) yes
C34 . C35 . H351 . 117.9 no
C36 . C35 . H351 . 119.3 no
C35 . C36 . C37 . 119.5(10) yes
C35 . C36 . H361 . 120.3 no
C37 . C36 . H361 . 120.2 no
C36 . C37 . C38 . 118.8(9) yes
C36 . C37 . H371 . 121.2 no
C38 . C37 . H371 . 120.0 no
C37 . C38 . C39 . 120.7(10) yes
C37 . C38 . H381 . 120.1 no
C39 . C38 . H381 . 119.2 no
C34 . C39 . C38 . 120.6(10) yes
C34 . C39 . H391 . 119.6 no
C38 . C39 . H391 . 119.8 no
P1 . C40 . C41 . 123.8(8) yes
P1 . C40 . C45 . 115.8(7) yes
C41 . C40 . C45 . 119.4(9) yes
C40 . C41 . C42 . 119.1(10) yes
C40 . C41 . H411 . 120.1 no
C42 . C41 . H411 . 120.8 no
C41 . C42 . C43 . 121.7(9) yes
C41 . C42 . H421 . 118.5 no
C43 . C42 . H421 . 119.8 no
C42 . C43 . C44 . 119.5(9) yes
C42 . C43 . H431 . 120.4 no
C44 . C43 . H431 . 120.1 no
C43 . C44 . C45 . 120.0(10) yes
C43 . C44 . H441 . 119.8 no
C45 . C44 . H441 . 120.2 no
C40 . C45 . C44 . 120.3(9) yes
C40 . C45 . H451 . 119.7 no
C44 . C45 . H451 . 120.0 no
C32 . C46 . C47 . 121.4(9) yes
C32 . C46 . H461 . 119.2 no
C47 . C46 . H461 . 119.4 no
C46 . C47 . C48 . 119.3(9) yes
C46 . C47 . H471 . 120.6 no
C48 . C47 . H471 . 120.1 no
C47 . C48 . C49 . 120.5(9) yes
C47 . C48 . H481 . 119.7 no
C49 . C48 . H481 . 119.8 no
C31 . C49 . C48 . 120.1(9) yes
C31 . C49 . H491 . 119.5 no
C48 . C49 . H491 . 120.4 no
P2 . C50 . C51 . 119.0(7) yes
P2 . C50 . C55 . 122.7(8) yes
C51 . C50 . C55 . 118.2(9) yes
C50 . C51 . C52 . 121.2(9) yes
C50 . C51 . H511 . 119.1 no
C52 . C51 . H511 . 119.7 no
C51 . C52 . C53 . 118.9(10) yes
C51 . C52 . H521 . 120.7 no
C53 . C52 . H521 . 120.4 no
C52 . C53 . C54 . 120.9(10) yes
C52 . C53 . H531 . 119.3 no
C54 . C53 . H531 . 119.8 no
C53 . C54 . C55 . 120.6(10) yes
C53 . C54 . H541 . 119.2 no
C55 . C54 . H541 . 120.1 no
C50 . C55 . C54 . 120.2(9) yes
C50 . C55 . H551 . 119.7 no
C54 . C55 . H551 . 120.1 no
P2 . C56 . C57 . 118.0(7) yes
P2 . C56 . C61 . 123.2(7) yes
C57 . C56 . C61 . 118.8(9) yes
C56 . C57 . C58 . 119.0(9) yes
C56 . C57 . H571 . 120.6 no
C58 . C57 . H571 . 120.4 no
C57 . C58 . C59 . 122.4(10) yes
C57 . C58 . H581 . 118.9 no
C59 . C58 . H581 . 118.7 no
C58 . C59 . C60 . 118.7(9) yes
C58 . C59 . H591 . 120.6 no
C60 . C59 . H591 . 120.7 no
C59 . C60 . C61 . 120.1(10) yes
C59 . C60 . H601 . 119.8 no
C61 . C60 . H601 . 120.2 no
C56 . C61 . C60 . 121.1(10) yes
C56 . C61 . H611 . 118.8 no
C60 . C61 . H611 . 120.1 no
P5 . C65 . C66 . 120.6(8) yes
P5 . C65 . C70 . 120.1(7) yes
C66 . C65 . C70 . 119.0(9) yes
C65 . C66 . C67 . 120.3(10) yes
C65 . C66 . H661 . 119.6 no
C67 . C66 . H661 . 120.1 no
C66 . C67 . C68 . 120.8(10) yes
C66 . C67 . H671 . 119.5 no
C68 . C67 . H671 . 119.7 no
C67 . C68 . C69 . 118.5(10) yes
C67 . C68 . H681 . 121.1 no
C69 . C68 . H681 . 120.4 no
C68 . C69 . C70 . 121.0(11) yes
C68 . C69 . H691 . 119.5 no
C70 . C69 . H691 . 119.5 no
C65 . C70 . C69 . 120.3(10) yes
C65 . C70 . H701 . 119.6 no
C69 . C70 . H701 . 120.0 no
P5 . C71 . C72 . 123.6(7) yes
P5 . C71 . C76 . 119.7(7) yes
C72 . C71 . C76 . 116.5(9) yes
C71 . C72 . C73 . 121.7(9) yes
C71 . C72 . H721 . 119.0 no
C73 . C72 . H721 . 119.3 no
C72 . C73 . C74 . 120.1(9) yes
C72 . C73 . H731 . 119.9 no
C74 . C73 . H731 . 120.0 no
C73 . C74 . C75 . 119.7(9) yes
C73 . C74 . H741 . 120.3 no
C75 . C74 . H741 . 120.0 no
C74 . C75 . C76 . 120.0(9) yes
C74 . C75 . H751 . 119.8 no
C76 . C75 . H751 . 120.2 no
C71 . C76 . C75 . 121.9(9) yes
C71 . C76 . H761 . 118.7 no
C75 . C76 . H761 . 119.3 no
P5 . C77 . C78 . 122.6(8) yes
P5 . C77 . C82 . 113.7(7) yes
C78 . C77 . C82 . 122.8(9) yes
C77 . C78 . C79 . 117.6(11) yes
C77 . C78 . H781 . 121.0 no
C79 . C78 . H781 . 121.4 no
C78 . C79 . C80 . 121.3(11) yes
C78 . C79 . H791 . 118.8 no
C80 . C79 . H791 . 119.9 no
C79 . C80 . C81 . 120.7(11) yes
C79 . C80 . H801 . 119.4 no
C81 . C80 . H801 . 119.9 no
C80 . C81 . C82 . 119.7(11) yes
C80 . C81 . H811 . 121.1 no
C82 . C81 . H811 . 119.2 no
C2 . C82 . C81 . 120.8(9) yes
C2 . C82 . C77 . 121.7(8) yes
C81 . C82 . C77 . 117.6(10) yes
C2 . C85 . C86 . 127.2(9) yes
C2 . C85 . C90 . 113.9(8) yes
C86 . C85 . C90 . 118.6(9) yes
C85 . C86 . C87 . 120.6(9) yes
C85 . C86 . H861 . 119.6 no
C87 . C86 . H861 . 119.8 no
C86 . C87 . C88 . 120.3(9) yes
C86 . C87 . H871 . 119.9 no
C88 . C87 . H871 . 119.9 no
C87 . C88 . C89 . 119.6(9) yes
C87 . C88 . H881 . 120.6 no
C89 . C88 . H881 . 119.8 no
C88 . C89 . C90 . 120.8(9) yes
C88 . C89 . H891 . 119.2 no
C90 . C89 . H891 . 120.0 no
P4 . C90 . C89 . 124.2(7) yes
P4 . C90 . C85 . 115.8(7) yes
C89 . C90 . C85 . 119.9(8) yes
P4 . C92 . C93 . 119.1(7) yes
P4 . C92 . C97 . 121.0(7) yes
C93 . C92 . C97 . 119.8(9) yes
C92 . C93 . C94 . 120.8(9) yes
C92 . C93 . H931 . 119.3 no
C94 . C93 . H931 . 119.9 no
C93 . C94 . C95 . 118.9(9) yes
C93 . C94 . H941 . 120.3 no
C95 . C94 . H941 . 120.8 no
C94 . C95 . C96 . 120.5(10) yes
C94 . C95 . H951 . 119.7 no
C96 . C95 . H951 . 119.8 no
C95 . C96 . C97 . 120.7(10) yes
C95 . C96 . H961 . 119.5 no
C97 . C96 . H961 . 119.8 no
C92 . C97 . C96 . 119.3(10) yes
C92 . C97 . H971 . 119.9 no
C96 . C97 . H971 . 120.8 no
P4 . C98 . C99 . 118.6(7) yes
P4 . C98 . C103 . 122.5(8) yes
C99 . C98 . C103 . 118.9(9) yes
C98 . C99 . C100 . 121.7(9) yes
C98 . C99 . H991 . 119.0 no
C100 . C99 . H991 . 119.3 no
C99 . C100 . C101 . 118.2(10) yes
C99 . C100 . H1001 . 120.3 no
C101 . C100 . H1001 . 121.5 no
C100 . C101 . C102 . 119.8(10) yes
C100 . C101 . H1011 . 119.7 no
C102 . C101 . H1011 . 120.5 no
C101 . C102 . C103 . 120.0(10) yes
C101 . C102 . H1021 . 119.7 no
C103 . C102 . H1021 . 120.2 no
C98 . C103 . C102 . 121.3(10) yes
C98 . C103 . H1031 . 118.6 no
C102 . C103 . H1031 . 120.2 no
P6 . C105 . C106 . 118.7(7) yes
P6 . C105 . C110 . 123.1(7) yes
C106 . C105 . C110 . 118.1(9) yes
C105 . C106 . C107 . 121.4(10) yes
C105 . C106 . H1061 . 118.6 no
C107 . C106 . H1061 . 120.0 no
C106 . C107 . C108 . 119.7(10) yes
C106 . C107 . H1071 . 120.1 no
C108 . C107 . H1071 . 120.2 no
C107 . C108 . C109 . 120.6(10) yes
C107 . C108 . H1081 . 119.9 no
C109 . C108 . H1081 . 119.5 no
C108 . C109 . C110 . 120.0(10) yes
C108 . C109 . H1091 . 119.7 no
C110 . C109 . H1091 . 120.3 no
C105 . C110 . C109 . 120.1(10) yes
C105 . C110 . H1101 . 120.1 no
C109 . C110 . H1101 . 119.8 no
P6 . C111 . C112 . 119.3(7) yes
P6 . C111 . C116 . 121.0(8) yes
C112 . C111 . C116 . 119.7(9) yes
C111 . C112 . C113 . 120.1(9) yes
C111 . C112 . H1121 . 119.7 no
C113 . C112 . H1121 . 120.2 no
C112 . C113 . C114 . 120.1(10) yes
C112 . C113 . H1131 . 120.3 no
C114 . C113 . H1131 . 119.6 no
C113 . C114 . C115 . 119.7(10) yes
C113 . C114 . H1141 . 119.9 no
C115 . C114 . H1141 . 120.4 no
C114 . C115 . C116 . 119.9(10) yes
C114 . C115 . H1151 . 120.0 no
C116 . C115 . H1151 . 120.1 no
C111 . C116 . C115 . 120.5(10) yes
C111 . C116 . H1161 . 119.8 no
C115 . C116 . H1161 . 119.7 no
P6 . C117 . C118 . 122.9(8) yes
P6 . C117 . C122 . 119.1(7) yes
C118 . C117 . C122 . 117.9(9) yes
C117 . C118 . C119 . 120.6(10) yes
C117 . C118 . H1181 . 119.4 no
C119 . C118 . H1181 . 120.0 no
C118 . C119 . C120 . 120.7(10) yes
C118 . C119 . H1191 . 119.8 no
C120 . C119 . H1191 . 119.5 no
C119 . C120 . C121 . 120.1(10) yes
C119 . C120 . H1201 . 120.3 no
C121 . C120 . H1201 . 119.5 no
C120 . C121 . C122 . 119.3(10) yes
C120 . C121 . H1211 . 120.0 no
C122 . C121 . H1211 . 120.8 no
C117 . C122 . C121 . 121.4(9) yes
C117 . C122 . H1221 . 119.2 no
C121 . C122 . H1221 . 119.3 no
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
C15 . H151 . C21 . 132 0.95 2.54 3.256(15) yes
C86 . H861 . C81 . 124 0.94 2.42 3.051(15) yes
C110 . H1101 . C116 . 135 0.95 2.54 3.277(15) yes



# 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
0 11 14 x .
-6 2 5 x .
4 3 6 x .
-11 -14 7 x .
-7 3 6 x .
3 16 11 x .
# looking for PLATON_SQD.SQF 

# SQUEEZE RESULTS (Version = 110917) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.000 405 196 ' '
2 0.233 0.010 0.472 7 1 ' '
3 0.433 0.031 0.653 8 1 ' '
4 0.567 0.969 0.347 8 1 ' '
5 0.767 0.990 0.528 7 1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
'The largest void volume is sufficient for a maximum of ca. 20 atoms. No solvent molecules could be modelled in this space, and the elemental analysis for compound 7b showed no evidence of solvate molecules.'
# end of PLATON_SQD.SQF 
####################################################################### 
# 
# 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_Compound5
_database_code_depnum_ccdc_archive 'CCDC 1568121'
_audit_update_record             
;
2017-10-23 deposited with the CCDC.
2017-10-24 downloaded from the CCDC.
;
_audit_creation_date             2017-10-23
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title CCDC_1568121_Compound_5
_chemical_name_systematic        .
_chemical_melting_point          .

_cell_length_a                   12.7542(6)
_cell_length_b                   17.2595(7)
_cell_length_c                   22.2988(10)
_cell_angle_alpha                73.9920(15)
_cell_angle_beta                 74.3769(18)
_cell_angle_gamma                83.4459(16)
_cell_volume                     4539.8(2)

_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 0.0033 0.0016 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'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 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 0.1023 0.0942 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 -1.4442 7.9887 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'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C105 H70 B1 Cl1 F24 Ir1 P4 
# Dc =      1.57 Fooo =   2158.00 Mu =     16.70 M =   2150.04
# Found Formula = C105.50 H71 B1 Cl1 F24 Ir1 P4 
# Dc =      1.58 FOOO =   2158.00 Mu =     16.70 M =   2157.06

_chemical_formula_sum            'C105.50 H71 B1 Cl1 F24 Ir1 P4'
_chemical_formula_moiety         'C105.50 H71 B1 Cl1 F24 Ir1 P4'
_chemical_compound_source        .
_chemical_formula_weight         2157.06


_cell_measurement_reflns_used    18591
_cell_measurement_theta_min      2.128
_cell_measurement_theta_max      26.413
_cell_measurement_temperature    100(1)

_exptl_crystal_description       wedge
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_min          0.140
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.335

_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2158
_exptl_absorpt_coefficient_mu    1.670

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_type   none
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_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(1)
_diffrn_reflns_number            82853
_reflns_number_total             18591
_diffrn_reflns_av_R_equivalents  0.062
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 18591 
# Theoretical number of reflections is about 37300 


_diffrn_reflns_theta_min         2.128
_diffrn_reflns_theta_max         26.413
_diffrn_measured_fraction_theta_max 0.997

_diffrn_reflns_theta_full        26.413
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_reflns_limit_h_min              -15
_reflns_limit_h_max              15
_reflns_limit_k_min              -20
_reflns_limit_k_max              21
_reflns_limit_l_min              0
_reflns_limit_l_max              27

_oxford_diffrn_Wilson_B_factor   0.71
_oxford_diffrn_Wilson_scale      164.54

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

_refine_diff_density_min         -2.13
_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 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         18521
_refine_ls_number_restraints     119
_refine_ls_number_parameters     1262
_oxford_refine_ls_R_factor_ref   0.0489
_refine_ls_wR_factor_ref         0.0861
_refine_ls_goodness_of_fit_ref   0.9832
_refine_ls_shift/su_max          0.0041084
_refine_ls_shift/su_mean         0.0000622


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        18523
_refine_ls_R_factor_all          0.0490
_refine_ls_wR_factor_all         0.0862

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                16063
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_gt          0.0824

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #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 +19.19P] 
 ,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 -0.014597(11) 0.279511(8) 0.763646(7) 0.0075 1.0000 Uani . . . . . .
Cl1 Cl 0.4246(2) 0.03418(14) 0.04968(16) 0.1181 1.0000 Uani . . . . . .
P1 P 0.15521(7) 0.30305(5) 0.68953(4) 0.0104 1.0000 Uani . . . . . .
P2 P 0.01335(7) 0.20481(5) 0.86636(4) 0.0116 1.0000 Uani . . . . . .
P3 P -0.12077(7) 0.14827(5) 0.73005(4) 0.0115 1.0000 Uani . . . . . .
P4 P -0.05700(7) 0.41060(5) 0.77653(4) 0.0111 1.0000 Uani . . . . . .
F79 F 0.0183(2) -0.17055(16) 0.60175(15) 0.0415 1.0000 Uani . . . . . .
F81 F 0.1781(2) -0.1302(3) 0.55581(14) 0.0630 1.0000 Uani . . . . . .
F82 F 0.0591(3) -0.05657(16) 0.60530(15) 0.0475 1.0000 Uani . . . . . .
F94 F 0.4603(2) -0.54763(16) 0.84957(14) 0.0393 1.0000 Uani . . . . . .
F95 F 0.2964(3) -0.50249(18) 0.8575(2) 0.0632 1.0000 Uani . . . . . .
F96 F 0.3640(3) -0.53298(17) 0.93949(14) 0.0550 1.0000 Uani . . . . . .
F101 F 0.5426(3) -0.3170(2) 0.97953(15) 0.0637 1.0000 Uani . . . . . .
F102 F 0.6077(4) -0.2210(2) 0.90287(18) 0.0840 1.0000 Uani . . . . . .
F103 F 0.6830(3) -0.3382(4) 0.9118(3) 0.1165 1.0000 Uani . . . . . .
F115 F 0.3741(2) -0.3686(2) 0.55730(17) 0.0549 1.0000 Uani . . . . . .
F116 F 0.5259(2) -0.35924(18) 0.48570(13) 0.0405 1.0000 Uani . . . . . .
F117 F 0.5037(3) -0.45516(18) 0.57133(16) 0.0492 1.0000 Uani . . . . . .
F122 F 0.3602(2) -0.01714(16) 0.86813(12) 0.0373 1.0000 Uani . . . . . .
F123 F 0.4635(2) 0.08250(16) 0.81363(13) 0.0368 1.0000 Uani . . . . . .
F124 F 0.3007(2) 0.08475(16) 0.80580(14) 0.0382 1.0000 Uani . . . . . .
F129 F 0.5796(5) 0.1322(2) 0.57729(17) 0.1013 1.0000 Uani . . . . . .
F130 F 0.5381(3) 0.0519(2) 0.53419(14) 0.0528 1.0000 Uani . . . . . .
F131 F 0.6801(3) 0.0269(3) 0.56696(17) 0.0911 1.0000 Uani . . . . . .
F133 F 0.0219(3) -0.35640(16) 0.85810(14) 0.0461 1.0000 Uani . . . . . .
F134 F 0.0187(3) -0.2551(2) 0.89310(15) 0.0687 1.0000 Uani . . . . . .
F135 F -0.0944(3) -0.2609(3) 0.8395(2) 0.0974 1.0000 Uani . . . . . .
C1 C 0.0139(3) 0.1593(2) 0.74130(18) 0.0121 1.0000 Uani . . . . . .
C2 C 0.5273(12) -0.0477(8) 0.0216(7) 0.0613 0.5000 Uani . . . . . .
C3 C 0.0283(3) 0.4951(2) 0.72396(18) 0.0135 1.0000 Uani . . . . . .
C4 C 0.0198(3) 0.5216(2) 0.66051(18) 0.0157 1.0000 Uani . . . . . .
C5 C 0.0727(3) 0.5892(2) 0.61905(19) 0.0181 1.0000 Uani . . . . . .
C6 C 0.1355(3) 0.6313(2) 0.6401(2) 0.0202 1.0000 Uani . . . . . .
C7 C 0.1453(3) 0.6054(2) 0.70285(19) 0.0196 1.0000 Uani . . . . . .
C8 C 0.0912(3) 0.5381(2) 0.74509(19) 0.0166 1.0000 Uani . . . . . .
C9 C -0.1839(3) 0.4596(2) 0.75661(17) 0.0141 1.0000 Uani . . . . . .
C10 C -0.2346(3) 0.4300(2) 0.72013(18) 0.0176 1.0000 Uani . . . . . .
C11 C -0.3218(3) 0.4742(2) 0.69768(19) 0.0202 1.0000 Uani . . . . . .
C12 C -0.3597(3) 0.5460(2) 0.7131(2) 0.0234 1.0000 Uani . . . . . .
C13 C -0.3094(3) 0.5762(2) 0.7494(2) 0.0227 1.0000 Uani . . . . . .
C14 C -0.2205(3) 0.5340(2) 0.76977(19) 0.0188 1.0000 Uani . . . . . .
C15 C -0.0642(3) 0.4218(2) 0.85708(18) 0.0161 1.0000 Uani . . . . . .
C16 C 0.0317(3) 0.4055(2) 0.87801(19) 0.0204 1.0000 Uani . . . . . .
C17 C 0.0332(4) 0.4113(3) 0.9388(2) 0.0294 1.0000 Uani . . . . . .
C18 C -0.0612(4) 0.4327(3) 0.9796(2) 0.0340 1.0000 Uani . . . . . .
C19 C -0.1568(4) 0.4488(3) 0.9599(2) 0.0326 1.0000 Uani . . . . . .
C20 C -0.1594(4) 0.4434(2) 0.8989(2) 0.0230 1.0000 Uani . . . . . .
C22 C 0.2829(3) 0.3176(2) 0.70660(17) 0.0139 1.0000 Uani . . . . . .
C23 C 0.2982(3) 0.3912(2) 0.7176(2) 0.0211 1.0000 Uani . . . . . .
C24 C 0.3932(3) 0.4019(3) 0.7334(2) 0.0247 1.0000 Uani . . . . . .
C25 C 0.4714(3) 0.3396(3) 0.7398(2) 0.0250 1.0000 Uani . . . . . .
C26 C 0.4563(3) 0.2676(2) 0.7290(2) 0.0214 1.0000 Uani . . . . . .
C27 C 0.3635(3) 0.2560(2) 0.71211(18) 0.0159 1.0000 Uani . . . . . .
C28 C 0.1620(3) 0.3788(2) 0.61195(17) 0.0121 1.0000 Uani . . . . . .
C29 C 0.0836(3) 0.3763(2) 0.57916(18) 0.0164 1.0000 Uani . . . . . .
C30 C 0.0893(3) 0.4260(2) 0.51796(19) 0.0213 1.0000 Uani . . . . . .
C31 C 0.1730(3) 0.4798(2) 0.48823(19) 0.0235 1.0000 Uani . . . . . .
C32 C 0.2506(3) 0.4825(2) 0.52006(19) 0.0215 1.0000 Uani . . . . . .
C33 C 0.2467(3) 0.4317(2) 0.58116(19) 0.0187 1.0000 Uani . . . . . .
C34 C 0.1835(3) 0.2144(2) 0.65766(17) 0.0131 1.0000 Uani . . . . . .
C35 C 0.2730(3) 0.2103(2) 0.60570(18) 0.0172 1.0000 Uani . . . . . .
C36 C 0.2862(3) 0.1470(2) 0.57702(19) 0.0203 1.0000 Uani . . . . . .
C37 C 0.2070(3) 0.0899(2) 0.59843(19) 0.0193 1.0000 Uani . . . . . .
C38 C 0.1177(3) 0.0945(2) 0.64931(18) 0.0167 1.0000 Uani . . . . . .
C39 C 0.1052(3) 0.1562(2) 0.68171(17) 0.0130 1.0000 Uani . . . . . .
C42 C -0.2156(3) 0.1844(2) 0.79198(17) 0.0132 1.0000 Uani . . . . . .
C43 C -0.1770(3) 0.2486(2) 0.80677(17) 0.0129 1.0000 Uani . . . . . .
C44 C -0.2559(3) 0.2849(2) 0.84985(18) 0.0155 1.0000 Uani . . . . . .
C45 C -0.3624(3) 0.2610(2) 0.87440(18) 0.0179 1.0000 Uani . . . . . .
C46 C -0.3957(3) 0.1968(3) 0.8582(2) 0.0230 1.0000 Uani . . . . . .
C47 C -0.3224(3) 0.1581(2) 0.81733(19) 0.0192 1.0000 Uani . . . . . .
C48 C -0.1456(3) 0.2103(2) 0.65393(17) 0.0127 1.0000 Uani . . . . . .
C49 C -0.0779(3) 0.2091(2) 0.59373(18) 0.0178 1.0000 Uani . . . . . .
C50 C -0.1089(3) 0.2514(2) 0.53799(19) 0.0211 1.0000 Uani . . . . . .
C51 C -0.2077(3) 0.2953(3) 0.54231(19) 0.0230 1.0000 Uani . . . . . .
C52 C -0.2750(3) 0.2970(2) 0.60167(19) 0.0220 1.0000 Uani . . . . . .
C53 C -0.2447(3) 0.2552(2) 0.65712(19) 0.0187 1.0000 Uani . . . . . .
C54 C -0.1606(3) 0.0477(2) 0.73616(18) 0.0158 1.0000 Uani . . . . . .
C55 C -0.1857(3) -0.0066(2) 0.7968(2) 0.0220 1.0000 Uani . . . . . .
C56 C -0.2212(4) -0.0822(3) 0.8044(2) 0.0285 1.0000 Uani . . . . . .
C57 C -0.2321(4) -0.1046(3) 0.7514(2) 0.0281 1.0000 Uani . . . . . .
C58 C -0.2068(3) -0.0519(3) 0.6911(2) 0.0263 1.0000 Uani . . . . . .
C59 C -0.1718(3) 0.0248(2) 0.68316(19) 0.0194 1.0000 Uani . . . . . .
C60 C 0.0373(3) 0.0891(2) 0.79811(18) 0.0138 1.0000 Uani . . . . . .
C61 C 0.0597(3) 0.0094(2) 0.79217(19) 0.0186 1.0000 Uani . . . . . .
C62 C 0.0869(3) -0.0520(2) 0.8405(2) 0.0212 1.0000 Uani . . . . . .
C63 C 0.0934(3) -0.0369(2) 0.89743(19) 0.0188 1.0000 Uani . . . . . .
C64 C 0.0703(3) 0.0406(2) 0.90490(18) 0.0180 1.0000 Uani . . . . . .
C65 C 0.0430(3) 0.1033(2) 0.85591(17) 0.0132 1.0000 Uani . . . . . .
C67 C -0.1096(3) 0.1896(2) 0.93385(17) 0.0147 1.0000 Uani . . . . . .
C68 C -0.1767(3) 0.1254(2) 0.94578(18) 0.0168 1.0000 Uani . . . . . .
C69 C -0.2736(3) 0.1179(2) 0.99364(19) 0.0215 1.0000 Uani . . . . . .
C70 C -0.3046(3) 0.1742(3) 1.02998(19) 0.0243 1.0000 Uani . . . . . .
C71 C -0.2376(3) 0.2370(2) 1.0195(2) 0.0232 1.0000 Uani . . . . . .
C72 C -0.1404(3) 0.2444(2) 0.97182(18) 0.0189 1.0000 Uani . . . . . .
C73 C 0.1175(3) 0.2149(2) 0.90692(18) 0.0153 1.0000 Uani . . . . . .
C74 C 0.1043(3) 0.1853(3) 0.97335(19) 0.0229 1.0000 Uani . . . . . .
C75 C 0.1877(4) 0.1902(3) 1.0012(2) 0.0292 1.0000 Uani . . . . . .
C76 C 0.2836(4) 0.2249(3) 0.9639(2) 0.0305 1.0000 Uani . . . . . .
C77 C 0.2974(4) 0.2551(3) 0.8984(2) 0.0313 1.0000 Uani . . . . . .
C78 C 0.2144(3) 0.2494(3) 0.8700(2) 0.0236 1.0000 Uani . . . . . .
C80 C 0.0981(3) -0.1324(3) 0.6080(2) 0.0241 1.0000 Uani . . . . . .
C83 C 0.1330(3) -0.1711(2) 0.6691(2) 0.0182 1.0000 Uani . . . . . .
C84 C 0.0541(3) -0.2028(2) 0.7251(2) 0.0220 1.0000 Uani . . . . . .
C85 C 0.0873(3) -0.2379(2) 0.7808(2) 0.0213 1.0000 Uani . . . . . .
C86 C 0.1975(3) -0.2422(2) 0.78083(19) 0.0182 1.0000 Uani . . . . . .
C87 C 0.2785(3) -0.2118(2) 0.72511(18) 0.0148 1.0000 Uani . . . . . .
C88 C 0.2424(3) -0.1756(2) 0.66948(19) 0.0166 1.0000 Uani . . . . . .
C90 C 0.4346(3) -0.2771(2) 0.78826(18) 0.0161 1.0000 Uani . . . . . .
C91 C 0.4003(3) -0.3566(2) 0.80679(19) 0.0201 1.0000 Uani . . . . . .
C92 C 0.4233(3) -0.4144(2) 0.85943(19) 0.0219 1.0000 Uani . . . . . .
C93 C 0.3852(4) -0.4984(3) 0.8765(2) 0.0297 1.0000 Uani . . . . . .
C97 C 0.4843(3) -0.3951(3) 0.8955(2) 0.0259 1.0000 Uani . . . . . .
C98 C 0.5216(3) -0.3176(3) 0.8779(2) 0.0252 1.0000 Uani . . . . . .
C99 C 0.4976(3) -0.2596(2) 0.82531(19) 0.0198 1.0000 Uani . . . . . .
C100 C 0.5904(4) -0.2984(3) 0.9163(2) 0.0348 1.0000 Uani . . . . . .
C104 C 0.4862(3) -0.2501(2) 0.66427(18) 0.0155 1.0000 Uani . . . . . .
C105 C 0.4509(3) -0.2942(2) 0.62976(18) 0.0153 1.0000 Uani . . . . . .
C106 C 0.5226(3) -0.3251(2) 0.58197(19) 0.0176 1.0000 Uani . . . . . .
C107 C 0.6335(3) -0.3131(2) 0.56607(19) 0.0190 1.0000 Uani . . . . . .
C108 C 0.6706(3) -0.2701(2) 0.6001(2) 0.0218 1.0000 Uani . U . . . .
C109 C 0.5989(3) -0.2406(2) 0.64793(19) 0.0180 1.0000 Uani . . . . . .
C110 C 0.7884(3) -0.25276(19) 0.58491(14) 0.0415 1.0000 Uani D U . . . .
C114 C 0.4810(3) -0.3754(3) 0.5488(2) 0.0258 1.0000 Uani . . . . . .
C118 C 0.4379(3) -0.1208(2) 0.71328(19) 0.0169 1.0000 Uani . . . . . .
C119 C 0.4042(3) -0.0828(2) 0.76378(19) 0.0175 1.0000 Uani . . . . . .
C120 C 0.4280(3) -0.0037(2) 0.7563(2) 0.0218 1.0000 Uani . . . . . .
C121 C 0.3895(4) 0.0346(3) 0.8114(2) 0.0277 1.0000 Uani . . . . . .
C125 C 0.4856(3) 0.0420(2) 0.6975(2) 0.0216 1.0000 Uani . . . . . .
C126 C 0.5160(3) 0.0074(2) 0.6463(2) 0.0229 1.0000 Uani . . . . . .
C127 C 0.4921(3) -0.0721(2) 0.65407(19) 0.0190 1.0000 Uani . . . . . .
C128 C 0.5794(4) 0.0544(3) 0.5818(2) 0.0314 1.0000 Uani . . . . . .
C132 C 0.0070(4) -0.2771(3) 0.8417(2) 0.0307 1.0000 Uani . . . . . .
B1 B 0.4082(3) -0.2143(3) 0.7229(2) 0.0141 1.0000 Uani . . . . . .
H1 H -0.0438 0.3132 0.6966 0.0168 1.0000 Uiso R . . . . .
H41 H -0.0231 0.4930 0.6458 0.0192 1.0000 Uiso R . . . . .
H51 H 0.0650 0.6072 0.5761 0.0219 1.0000 Uiso R . . . . .
H61 H 0.1718 0.6769 0.6124 0.0243 1.0000 Uiso R . . . . .
H71 H 0.1883 0.6333 0.7173 0.0242 1.0000 Uiso R . . . . .
H81 H 0.0966 0.5217 0.7878 0.0210 1.0000 Uiso R . . . . .
H101 H -0.2096 0.3815 0.7095 0.0220 1.0000 Uiso R . . . . .
H111 H -0.3555 0.4545 0.6727 0.0252 1.0000 Uiso R . . . . .
H121 H -0.4193 0.5751 0.6996 0.0291 1.0000 Uiso R . . . . .
H131 H -0.3354 0.6248 0.7600 0.0270 1.0000 Uiso R . . . . .
H141 H -0.1841 0.5557 0.7927 0.0232 1.0000 Uiso R . . . . .
H161 H 0.0966 0.3903 0.8503 0.0261 1.0000 Uiso R . . . . .
H171 H 0.0984 0.4006 0.9520 0.0352 1.0000 Uiso R . . . . .
H181 H -0.0605 0.4349 1.0215 0.0411 1.0000 Uiso R . . . . .
H191 H -0.2207 0.4631 0.9881 0.0391 1.0000 Uiso R . . . . .
H201 H -0.2251 0.4544 0.8857 0.0289 1.0000 Uiso R . . . . .
H231 H 0.2445 0.4334 0.7148 0.0251 1.0000 Uiso R . . . . .
H241 H 0.4046 0.4522 0.7389 0.0290 1.0000 Uiso R . . . . .
H251 H 0.5339 0.3468 0.7521 0.0312 1.0000 Uiso R . . . . .
H261 H 0.5092 0.2250 0.7332 0.0259 1.0000 Uiso R . . . . .
H271 H 0.3549 0.2065 0.7042 0.0201 1.0000 Uiso R . . . . .
H291 H 0.0270 0.3404 0.5993 0.0200 1.0000 Uiso R . . . . .
H301 H 0.0366 0.4230 0.4960 0.0251 1.0000 Uiso R . . . . .
H311 H 0.1751 0.5148 0.4471 0.0290 1.0000 Uiso R . . . . .
H321 H 0.3068 0.5192 0.5006 0.0270 1.0000 Uiso R . . . . .
H331 H 0.3019 0.4326 0.6014 0.0213 1.0000 Uiso R . . . . .
H351 H 0.3251 0.2504 0.5905 0.0212 1.0000 Uiso R . . . . .
H361 H 0.3483 0.1431 0.5436 0.0251 1.0000 Uiso R . . . . .
H371 H 0.2135 0.0481 0.5776 0.0230 1.0000 Uiso R . . . . .
H381 H 0.0639 0.0559 0.6624 0.0198 1.0000 Uiso R . . . . .
H441 H -0.2353 0.3278 0.8626 0.0181 1.0000 Uiso R . . . . .
H451 H -0.4133 0.2876 0.9021 0.0219 1.0000 Uiso R . . . . .
H461 H -0.4676 0.1812 0.8749 0.0280 1.0000 Uiso R . . . . .
H471 H -0.3439 0.1150 0.8061 0.0231 1.0000 Uiso R . . . . .
H491 H -0.0109 0.1790 0.5908 0.0218 1.0000 Uiso R . . . . .
H501 H -0.0625 0.2509 0.4974 0.0250 1.0000 Uiso R . . . . .
H511 H -0.2288 0.3238 0.5044 0.0292 1.0000 Uiso R . . . . .
H521 H -0.3416 0.3277 0.6047 0.0261 1.0000 Uiso R . . . . .
H531 H -0.2914 0.2569 0.6974 0.0231 1.0000 Uiso R . . . . .
H551 H -0.1802 0.0096 0.8327 0.0261 1.0000 Uiso R . . . . .
H561 H -0.2369 -0.1185 0.8453 0.0351 1.0000 Uiso R . . . . .
H571 H -0.2560 -0.1558 0.7566 0.0339 1.0000 Uiso R . . . . .
H581 H -0.2129 -0.0679 0.6551 0.0310 1.0000 Uiso R . . . . .
H591 H -0.1568 0.0613 0.6420 0.0243 1.0000 Uiso R . . . . .
H611 H 0.0574 -0.0022 0.7536 0.0223 1.0000 Uiso R . . . . .
H621 H 0.1016 -0.1049 0.8349 0.0260 1.0000 Uiso R . . . . .
H631 H 0.1130 -0.0784 0.9305 0.0232 1.0000 Uiso R . . . . .
H641 H 0.0736 0.0512 0.9439 0.0220 1.0000 Uiso R . . . . .
H681 H -0.1565 0.0873 0.9211 0.0212 1.0000 Uiso R . . . . .
H691 H -0.3183 0.0752 1.0019 0.0261 1.0000 Uiso R . . . . .
H701 H -0.3705 0.1691 1.0616 0.0290 1.0000 Uiso R . . . . .
H711 H -0.2587 0.2741 1.0450 0.0281 1.0000 Uiso R . . . . .
H721 H -0.0935 0.2870 0.9648 0.0229 1.0000 Uiso R . . . . .
H741 H 0.0380 0.1618 0.9995 0.0269 1.0000 Uiso R . . . . .
H751 H 0.1789 0.1688 1.0461 0.0350 1.0000 Uiso R . . . . .
H761 H 0.3398 0.2280 0.9830 0.0361 1.0000 Uiso R . . . . .
H771 H 0.3628 0.2786 0.8728 0.0381 1.0000 Uiso R . . . . .
H781 H 0.2240 0.2701 0.8248 0.0282 1.0000 Uiso R . . . . .
H841 H -0.0201 -0.2004 0.7252 0.0270 1.0000 Uiso R . . . . .
H861 H 0.2181 -0.2668 0.8199 0.0231 1.0000 Uiso R . . . . .
H881 H 0.2938 -0.1536 0.6309 0.0200 1.0000 Uiso R . . . . .
H911 H 0.3598 -0.3713 0.7825 0.0241 1.0000 Uiso R . . . . .
H971 H 0.5012 -0.4340 0.9310 0.0311 1.0000 Uiso R . . . . .
H991 H 0.5230 -0.2075 0.8142 0.0249 1.0000 Uiso R . . . . .
H1051 H 0.3763 -0.3040 0.6392 0.0190 1.0000 Uiso R . . . . .
H1071 H 0.6819 -0.3335 0.5336 0.0238 1.0000 Uiso R . . . . .
H1091 H 0.6270 -0.2134 0.6708 0.0221 1.0000 Uiso R . . . . .
H1191 H 0.3635 -0.1119 0.8040 0.0210 1.0000 Uiso R . . . . .
H1251 H 0.5037 0.0952 0.6928 0.0270 1.0000 Uiso R . . . . .
H1271 H 0.5133 -0.0944 0.6182 0.0239 1.0000 Uiso R . . . . .
F1130 F 0.8496(3) -0.2742(3) 0.53251(19) 0.0553 0.737(4) Uani D U P 1 1 .
F1131 F 0.8480(5) -0.3212(3) 0.5859(6) 0.0553 0.263(4) Uani D U P 1 2 .
F1110 F 0.8304(3) -0.2775(3) 0.63625(17) 0.0530 0.737(4) Uani D U P 1 1 .
F1111 F 0.8124(6) -0.2301(7) 0.6317(3) 0.0496 0.263(4) Uani D U P 1 2 .
F1120 F 0.8049(3) -0.17333(19) 0.5660(2) 0.0451 0.737(4) Uani D U P 1 1 .
F1121 F 0.8316(6) -0.2031(6) 0.5286(3) 0.0498 0.263(4) Uani D U P 1 2 .
H21 H 0.5879 -0.0535 0.0406 0.1142 0.5000 Uiso . . . . . .
H22 H 0.4931 -0.0985 0.0358 0.1142 0.5000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.082063(9)
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 . P1 . 2.3430(9) yes
Ir1 . P2 . 2.3961(9) yes
Ir1 . P4 . 2.3430(9) yes
Ir1 . C1 . 2.232(3) yes
Ir1 . C43 . 2.096(4) yes
Ir1 . H1 . 1.575 no
Cl1 . C2 2_655 1.503(14) yes
Cl1 . C2 . 1.930(16) yes
P1 . C22 . 1.828(4) yes
P1 . C28 . 1.846(4) yes
P1 . C34 . 1.820(4) yes
P2 . C65 . 1.815(4) yes
P2 . C67 . 1.843(4) yes
P2 . C73 . 1.844(4) yes
P3 . C1 . 1.839(3) yes
P3 . C42 . 1.778(4) yes
P3 . C48 . 1.827(4) yes
P3 . C54 . 1.823(4) yes
P4 . C3 . 1.848(4) yes
P4 . C9 . 1.844(4) yes
P4 . C15 . 1.836(4) yes
F79 . C80 . 1.330(5) yes
F81 . C80 . 1.319(5) yes
F82 . C80 . 1.337(5) yes
F94 . C93 . 1.336(5) yes
F95 . C93 . 1.326(6) yes
F96 . C93 . 1.331(5) yes
F101 . C100 . 1.340(6) yes
F102 . C100 . 1.316(6) yes
F103 . C100 . 1.291(6) yes
F115 . C114 . 1.321(5) yes
F116 . C114 . 1.331(5) yes
F117 . C114 . 1.355(5) yes
F122 . C121 . 1.318(5) yes
F123 . C121 . 1.343(5) yes
F124 . C121 . 1.357(5) yes
F129 . C128 . 1.319(6) yes
F130 . C128 . 1.318(5) yes
F131 . C128 . 1.306(6) yes
F133 . C132 . 1.322(5) yes
F134 . C132 . 1.351(6) yes
F135 . C132 . 1.303(5) yes
C1 . C39 . 1.522(5) yes
C1 . C60 . 1.561(5) yes
C2 . C2 2_655 1.83(2) yes
C2 . H21 . 0.962 no
C2 . H22 . 0.959 no
C3 . C4 . 1.392(5) yes
C3 . C8 . 1.397(5) yes
C4 . C5 . 1.386(5) yes
C4 . H41 . 0.947 no
C5 . C6 . 1.384(5) yes
C5 . H51 . 0.949 no
C6 . C7 . 1.382(6) yes
C6 . H61 . 0.935 no
C7 . C8 . 1.393(5) yes
C7 . H71 . 0.936 no
C8 . H81 . 0.935 no
C9 . C10 . 1.388(5) yes
C9 . C14 . 1.397(5) yes
C10 . C11 . 1.401(5) yes
C10 . H101 . 0.932 no
C11 . C12 . 1.378(6) yes
C11 . H111 . 0.938 no
C12 . C13 . 1.387(6) yes
C12 . H121 . 0.934 no
C13 . C14 . 1.389(5) yes
C13 . H131 . 0.937 no
C14 . H141 . 0.943 no
C15 . C16 . 1.396(5) yes
C15 . C20 . 1.400(6) yes
C16 . C17 . 1.392(6) yes
C16 . H161 . 0.948 no
C17 . C18 . 1.381(7) yes
C17 . H171 . 0.937 no
C18 . C19 . 1.379(7) yes
C18 . H181 . 0.947 no
C19 . C20 . 1.399(6) yes
C19 . H191 . 0.940 no
C20 . H201 . 0.943 no
C22 . C23 . 1.401(5) yes
C22 . C27 . 1.396(5) yes
C23 . C24 . 1.394(6) yes
C23 . H231 . 0.943 no
C24 . C25 . 1.385(6) yes
C24 . H241 . 0.942 no
C25 . C26 . 1.371(6) yes
C25 . H251 . 0.941 no
C26 . C27 . 1.385(5) yes
C26 . H261 . 0.942 no
C27 . H271 . 0.943 no
C28 . C29 . 1.399(5) yes
C28 . C33 . 1.396(5) yes
C29 . C30 . 1.386(5) yes
C29 . H291 . 0.937 no
C30 . C31 . 1.394(6) yes
C30 . H301 . 0.945 no
C31 . C32 . 1.376(6) yes
C31 . H311 . 0.944 no
C32 . C33 . 1.394(5) yes
C32 . H321 . 0.942 no
C33 . H331 . 0.937 no
C34 . C35 . 1.401(5) yes
C34 . C39 . 1.392(5) yes
C35 . C36 . 1.384(5) yes
C35 . H351 . 0.944 no
C36 . C37 . 1.389(6) yes
C36 . H361 . 0.941 no
C37 . C38 . 1.387(5) yes
C37 . H371 . 0.944 no
C38 . C39 . 1.417(5) yes
C38 . H381 . 0.942 no
C42 . C43 . 1.412(5) yes
C42 . C47 . 1.402(5) yes
C43 . C44 . 1.412(5) yes
C44 . C45 . 1.386(5) yes
C44 . H441 . 0.948 no
C45 . C46 . 1.395(6) yes
C45 . H451 . 0.942 no
C46 . C47 . 1.373(6) yes
C46 . H461 . 0.933 no
C47 . H471 . 0.937 no
C48 . C49 . 1.391(5) yes
C48 . C53 . 1.400(5) yes
C49 . C50 . 1.391(5) yes
C49 . H491 . 0.944 no
C50 . C51 . 1.389(6) yes
C50 . H501 . 0.940 no
C51 . C52 . 1.376(6) yes
C51 . H511 . 0.944 no
C52 . C53 . 1.379(5) yes
C52 . H521 . 0.946 no
C53 . H531 . 0.941 no
C54 . C55 . 1.395(5) yes
C54 . C59 . 1.391(5) yes
C55 . C56 . 1.381(6) yes
C55 . H551 . 0.939 no
C56 . C57 . 1.387(6) yes
C56 . H561 . 0.937 no
C57 . C58 . 1.377(6) yes
C57 . H571 . 0.935 no
C58 . C59 . 1.395(6) yes
C58 . H581 . 0.943 no
C59 . H591 . 0.944 no
C60 . C61 . 1.409(5) yes
C60 . C65 . 1.398(5) yes
C61 . C62 . 1.376(5) yes
C61 . H611 . 0.944 no
C62 . C63 . 1.389(6) yes
C62 . H621 . 0.946 no
C63 . C64 . 1.382(5) yes
C63 . H631 . 0.941 no
C64 . C65 . 1.398(5) yes
C64 . H641 . 0.949 no
C67 . C68 . 1.401(5) yes
C67 . C72 . 1.393(5) yes
C68 . C69 . 1.391(5) yes
C68 . H681 . 0.942 no
C69 . C70 . 1.389(6) yes
C69 . H691 . 0.930 no
C70 . C71 . 1.387(6) yes
C70 . H701 . 0.935 no
C71 . C72 . 1.391(6) yes
C71 . H711 . 0.941 no
C72 . H721 . 0.955 no
C73 . C74 . 1.397(5) yes
C73 . C78 . 1.382(6) yes
C74 . C75 . 1.389(6) yes
C74 . H741 . 0.950 no
C75 . C76 . 1.376(6) yes
C75 . H751 . 0.946 no
C76 . C77 . 1.377(6) yes
C76 . H761 . 0.939 no
C77 . C78 . 1.397(6) yes
C77 . H771 . 0.938 no
C78 . H781 . 0.950 no
C80 . C83 . 1.503(6) yes
C83 . C84 . 1.394(6) yes
C83 . C88 . 1.391(5) yes
C84 . C85 . 1.377(6) yes
C84 . H841 . 0.942 no
C85 . C86 . 1.400(5) yes
C85 . C132 . 1.502(6) yes
C86 . C87 . 1.399(5) yes
C86 . H861 . 0.950 no
C87 . C88 . 1.398(5) yes
C87 . B1 . 1.639(5) yes
C88 . H881 . 0.941 no
C90 . C91 . 1.404(5) yes
C90 . C99 . 1.404(5) yes
C90 . B1 . 1.649(5) yes
C91 . C92 . 1.390(6) yes
C91 . H911 . 0.939 no
C92 . C93 . 1.497(6) yes
C92 . C97 . 1.381(6) yes
C97 . C98 . 1.388(6) yes
C97 . H971 . 0.943 no
C98 . C99 . 1.396(6) yes
C98 . C100 . 1.496(6) yes
C99 . H991 . 0.936 no
C104 . C105 . 1.401(5) yes
C104 . C109 . 1.401(5) yes
C104 . B1 . 1.639(6) yes
C105 . C106 . 1.390(5) yes
C105 . H1051 . 0.941 no
C106 . C107 . 1.387(5) yes
C106 . C114 . 1.502(5) yes
C107 . C108 . 1.391(5) yes
C107 . H1071 . 0.937 no
C108 . C109 . 1.379(6) yes
C108 . C110 . 1.494(5) yes
C109 . H1091 . 0.938 no
C110 . F1130 . 1.3391(10) yes
C110 . F1110 . 1.3378(10) yes
C110 . F1120 . 1.3421(10) yes
C110 . F1131 . 1.3283(10) yes
C110 . F1111 . 1.3275(10) yes
C110 . F1121 . 1.3254(10) yes
C118 . C119 . 1.402(5) yes
C118 . C127 . 1.399(5) yes
C118 . B1 . 1.642(5) yes
C119 . C120 . 1.389(5) yes
C119 . H1191 . 0.942 no
C120 . C121 . 1.494(6) yes
C120 . C125 . 1.387(6) yes
C125 . C126 . 1.376(6) yes
C125 . H1251 . 0.942 no
C126 . C127 . 1.393(6) yes
C126 . C128 . 1.503(6) yes
C127 . H1271 . 0.945 no
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
P1 . Ir1 . P2 . 108.89(3) yes
P1 . Ir1 . P4 . 98.20(3) yes
P2 . Ir1 . P4 . 102.96(3) yes
P1 . Ir1 . C1 . 82.21(10) yes
P2 . Ir1 . C1 . 83.90(9) yes
P4 . Ir1 . C1 . 172.49(9) yes
P1 . Ir1 . C43 . 162.55(10) yes
P2 . Ir1 . C43 . 83.48(10) yes
P4 . Ir1 . C43 . 90.63(10) yes
C1 . Ir1 . C43 . 87.09(14) yes
P1 . Ir1 . H1 . 76.1 no
P2 . Ir1 . H1 . 168.7 no
P4 . Ir1 . H1 . 86.0 no
C1 . Ir1 . H1 . 86.8 no
C43 . Ir1 . H1 . 89.6 no
C2 2_655 Cl1 . C2 . 62.9(7) yes
Ir1 . P1 . C22 . 126.76(12) yes
Ir1 . P1 . C28 . 118.57(12) yes
C22 . P1 . C28 . 101.55(16) yes
Ir1 . P1 . C34 . 103.79(12) yes
C22 . P1 . C34 . 104.36(17) yes
C28 . P1 . C34 . 97.05(16) yes
Ir1 . P2 . C65 . 102.22(12) yes
Ir1 . P2 . C67 . 115.80(12) yes
C65 . P2 . C67 . 101.04(17) yes
Ir1 . P2 . C73 . 129.78(13) yes
C65 . P2 . C73 . 102.28(17) yes
C67 . P2 . C73 . 101.45(17) yes
C1 . P3 . C42 . 104.92(17) yes
C1 . P3 . C48 . 114.34(16) yes
C42 . P3 . C48 . 106.33(17) yes
C1 . P3 . C54 . 118.61(16) yes
C42 . P3 . C54 . 107.00(18) yes
C48 . P3 . C54 . 104.86(16) yes
Ir1 . P4 . C3 . 120.58(12) yes
Ir1 . P4 . C9 . 116.37(12) yes
C3 . P4 . C9 . 94.10(16) yes
Ir1 . P4 . C15 . 115.24(12) yes
C3 . P4 . C15 . 101.92(17) yes
C9 . P4 . C15 . 105.55(17) yes
Ir1 . C1 . P3 . 99.42(15) yes
Ir1 . C1 . C39 . 114.3(2) yes
P3 . C1 . C39 . 112.3(2) yes
Ir1 . C1 . C60 . 113.6(2) yes
P3 . C1 . C60 . 109.5(2) yes
C39 . C1 . C60 . 107.6(3) yes
Cl1 . C2 . C2 2_655 47.1(8) yes
Cl1 . C2 . Cl1 2_655 117.1(7) yes
C2 2_655 C2 . Cl1 2_655 70.0(8) yes
Cl1 . C2 . H21 . 109.5 no
C2 2_655 C2 . H21 . 125.5 no
Cl1 2_655 C2 . H21 . 106.0 no
Cl1 . C2 . H22 . 109.7 no
C2 2_655 C2 . H22 . 125.9 no
Cl1 2_655 C2 . H22 . 106.3 no
H21 . C2 . H22 . 107.8 no
P4 . C3 . C4 . 116.5(3) yes
P4 . C3 . C8 . 124.5(3) yes
C4 . C3 . C8 . 118.6(3) yes
C3 . C4 . C5 . 120.8(3) yes
C3 . C4 . H41 . 119.2 no
C5 . C4 . H41 . 120.0 no
C4 . C5 . C6 . 120.4(4) yes
C4 . C5 . H51 . 119.9 no
C6 . C5 . H51 . 119.8 no
C5 . C6 . C7 . 119.5(4) yes
C5 . C6 . H61 . 121.0 no
C7 . C6 . H61 . 119.5 no
C6 . C7 . C8 . 120.5(4) yes
C6 . C7 . H71 . 119.9 no
C8 . C7 . H71 . 119.5 no
C3 . C8 . C7 . 120.2(4) yes
C3 . C8 . H81 . 119.7 no
C7 . C8 . H81 . 120.1 no
P4 . C9 . C10 . 120.9(3) yes
P4 . C9 . C14 . 119.4(3) yes
C10 . C9 . C14 . 118.9(3) yes
C9 . C10 . C11 . 120.1(4) yes
C9 . C10 . H101 . 120.2 no
C11 . C10 . H101 . 119.7 no
C10 . C11 . C12 . 120.3(4) yes
C10 . C11 . H111 . 120.1 no
C12 . C11 . H111 . 119.6 no
C11 . C12 . C13 . 120.0(4) yes
C11 . C12 . H121 . 121.1 no
C13 . C12 . H121 . 119.0 no
C12 . C13 . C14 . 119.9(4) yes
C12 . C13 . H131 . 120.0 no
C14 . C13 . H131 . 120.1 no
C9 . C14 . C13 . 120.7(4) yes
C9 . C14 . H141 . 119.4 no
C13 . C14 . H141 . 119.9 no
P4 . C15 . C16 . 117.1(3) yes
P4 . C15 . C20 . 124.3(3) yes
C16 . C15 . C20 . 118.6(4) yes
C15 . C16 . C17 . 120.9(4) yes
C15 . C16 . H161 . 119.4 no
C17 . C16 . H161 . 119.7 no
C16 . C17 . C18 . 120.0(4) yes
C16 . C17 . H171 . 119.8 no
C18 . C17 . H171 . 120.1 no
C17 . C18 . C19 . 119.9(4) yes
C17 . C18 . H181 . 119.9 no
C19 . C18 . H181 . 120.1 no
C18 . C19 . C20 . 120.6(4) yes
C18 . C19 . H191 . 119.2 no
C20 . C19 . H191 . 120.2 no
C15 . C20 . C19 . 120.0(4) yes
C15 . C20 . H201 . 119.9 no
C19 . C20 . H201 . 120.1 no
P1 . C22 . C23 . 119.2(3) yes
P1 . C22 . C27 . 121.7(3) yes
C23 . C22 . C27 . 119.0(3) yes
C22 . C23 . C24 . 119.8(4) yes
C22 . C23 . H231 . 120.6 no
C24 . C23 . H231 . 119.5 no
C23 . C24 . C25 . 120.4(4) yes
C23 . C24 . H241 . 119.5 no
C25 . C24 . H241 . 120.1 no
C24 . C25 . C26 . 119.7(4) yes
C24 . C25 . H251 . 119.6 no
C26 . C25 . H251 . 120.7 no
C25 . C26 . C27 . 121.0(4) yes
C25 . C26 . H261 . 120.2 no
C27 . C26 . H261 . 118.8 no
C22 . C27 . C26 . 120.1(4) yes
C22 . C27 . H271 . 120.0 no
C26 . C27 . H271 . 119.9 no
P1 . C28 . C29 . 117.1(3) yes
P1 . C28 . C33 . 124.0(3) yes
C29 . C28 . C33 . 118.4(3) yes
C28 . C29 . C30 . 120.6(4) yes
C28 . C29 . H291 . 119.0 no
C30 . C29 . H291 . 120.4 no
C29 . C30 . C31 . 120.5(4) yes
C29 . C30 . H301 . 119.7 no
C31 . C30 . H301 . 119.8 no
C30 . C31 . C32 . 119.3(4) yes
C30 . C31 . H311 . 120.1 no
C32 . C31 . H311 . 120.5 no
C31 . C32 . C33 . 120.6(4) yes
C31 . C32 . H321 . 119.9 no
C33 . C32 . H321 . 119.5 no
C28 . C33 . C32 . 120.5(4) yes
C28 . C33 . H331 . 119.9 no
C32 . C33 . H331 . 119.6 no
P1 . C34 . C35 . 121.0(3) yes
P1 . C34 . C39 . 116.8(3) yes
C35 . C34 . C39 . 121.8(3) yes
C34 . C35 . C36 . 120.3(4) yes
C34 . C35 . H351 . 120.0 no
C36 . C35 . H351 . 119.7 no
C35 . C36 . C37 . 119.1(4) yes
C35 . C36 . H361 . 119.9 no
C37 . C36 . H361 . 121.0 no
C36 . C37 . C38 . 120.6(4) yes
C36 . C37 . H371 . 119.6 no
C38 . C37 . H371 . 119.9 no
C37 . C38 . C39 . 121.4(3) yes
C37 . C38 . H381 . 119.3 no
C39 . C38 . H381 . 119.3 no
C1 . C39 . C38 . 123.1(3) yes
C1 . C39 . C34 . 120.2(3) yes
C38 . C39 . C34 . 116.7(3) yes
P3 . C42 . C43 . 113.2(3) yes
P3 . C42 . C47 . 122.7(3) yes
C43 . C42 . C47 . 123.7(3) yes
Ir1 . C43 . C42 . 118.1(3) yes
Ir1 . C43 . C44 . 127.8(3) yes
C42 . C43 . C44 . 114.0(3) yes
C43 . C44 . C45 . 123.2(4) yes
C43 . C44 . H441 . 118.6 no
C45 . C44 . H441 . 118.2 no
C44 . C45 . C46 . 120.2(4) yes
C44 . C45 . H451 . 120.7 no
C46 . C45 . H451 . 119.1 no
C45 . C46 . C47 . 119.5(4) yes
C45 . C46 . H461 . 119.6 no
C47 . C46 . H461 . 120.9 no
C42 . C47 . C46 . 119.4(4) yes
C42 . C47 . H471 . 120.4 no
C46 . C47 . H471 . 120.2 no
P3 . C48 . C49 . 124.0(3) yes
P3 . C48 . C53 . 116.9(3) yes
C49 . C48 . C53 . 118.8(3) yes
C48 . C49 . C50 . 120.2(4) yes
C48 . C49 . H491 . 119.8 no
C50 . C49 . H491 . 120.0 no
C49 . C50 . C51 . 120.0(4) yes
C49 . C50 . H501 . 119.9 no
C51 . C50 . H501 . 120.1 no
C50 . C51 . C52 . 120.1(4) yes
C50 . C51 . H511 . 119.9 no
C52 . C51 . H511 . 120.1 no
C51 . C52 . C53 . 120.2(4) yes
C51 . C52 . H521 . 120.2 no
C53 . C52 . H521 . 119.6 no
C48 . C53 . C52 . 120.7(4) yes
C48 . C53 . H531 . 120.0 no
C52 . C53 . H531 . 119.3 no
P3 . C54 . C55 . 118.4(3) yes
P3 . C54 . C59 . 122.3(3) yes
C55 . C54 . C59 . 119.1(3) yes
C54 . C55 . C56 . 120.7(4) yes
C54 . C55 . H551 . 119.0 no
C56 . C55 . H551 . 120.3 no
C55 . C56 . C57 . 119.8(4) yes
C55 . C56 . H561 . 120.1 no
C57 . C56 . H561 . 120.0 no
C56 . C57 . C58 . 120.1(4) yes
C56 . C57 . H571 . 119.8 no
C58 . C57 . H571 . 120.1 no
C57 . C58 . C59 . 120.4(4) yes
C57 . C58 . H581 . 119.8 no
C59 . C58 . H581 . 119.8 no
C58 . C59 . C54 . 119.8(4) yes
C58 . C59 . H591 . 120.1 no
C54 . C59 . H591 . 120.1 no
C1 . C60 . C61 . 121.5(3) yes
C1 . C60 . C65 . 121.5(3) yes
C61 . C60 . C65 . 116.9(3) yes
C60 . C61 . C62 . 122.0(4) yes
C60 . C61 . H611 . 119.1 no
C62 . C61 . H611 . 118.9 no
C61 . C62 . C63 . 120.5(4) yes
C61 . C62 . H621 . 119.8 no
C63 . C62 . H621 . 119.7 no
C62 . C63 . C64 . 118.7(3) yes
C62 . C63 . H631 . 121.1 no
C64 . C63 . H631 . 120.2 no
C63 . C64 . C65 . 121.0(4) yes
C63 . C64 . H641 . 119.3 no
C65 . C64 . H641 . 119.7 no
P2 . C65 . C60 . 118.6(3) yes
P2 . C65 . C64 . 120.5(3) yes
C60 . C65 . C64 . 120.8(3) yes
P2 . C67 . C68 . 120.7(3) yes
P2 . C67 . C72 . 120.4(3) yes
C68 . C67 . C72 . 118.8(4) yes
C67 . C68 . C69 . 120.3(4) yes
C67 . C68 . H681 . 120.0 no
C69 . C68 . H681 . 119.7 no
C68 . C69 . C70 . 120.2(4) yes
C68 . C69 . H691 . 120.7 no
C70 . C69 . H691 . 119.2 no
C69 . C70 . C71 . 120.0(4) yes
C69 . C70 . H701 . 119.5 no
C71 . C70 . H701 . 120.5 no
C70 . C71 . C72 . 119.9(4) yes
C70 . C71 . H711 . 119.3 no
C72 . C71 . H711 . 120.8 no
C67 . C72 . C71 . 120.7(4) yes
C67 . C72 . H721 . 119.0 no
C71 . C72 . H721 . 120.3 no
P2 . C73 . C74 . 122.4(3) yes
P2 . C73 . C78 . 118.9(3) yes
C74 . C73 . C78 . 118.6(3) yes
C73 . C74 . C75 . 120.2(4) yes
C73 . C74 . H741 . 119.8 no
C75 . C74 . H741 . 120.0 no
C74 . C75 . C76 . 120.5(4) yes
C74 . C75 . H751 . 119.8 no
C76 . C75 . H751 . 119.7 no
C75 . C76 . C77 . 119.9(4) yes
C75 . C76 . H761 . 120.1 no
C77 . C76 . H761 . 120.0 no
C76 . C77 . C78 . 119.9(4) yes
C76 . C77 . H771 . 120.1 no
C78 . C77 . H771 . 120.0 no
C77 . C78 . C73 . 120.8(4) yes
C77 . C78 . H781 . 119.8 no
C73 . C78 . H781 . 119.4 no
F82 . C80 . F79 . 105.2(3) yes
F82 . C80 . F81 . 107.1(4) yes
F79 . C80 . F81 . 106.3(4) yes
F82 . C80 . C83 . 112.2(3) yes
F79 . C80 . C83 . 112.6(4) yes
F81 . C80 . C83 . 112.8(3) yes
C80 . C83 . C84 . 118.9(3) yes
C80 . C83 . C88 . 120.3(4) yes
C84 . C83 . C88 . 120.7(4) yes
C83 . C84 . C85 . 118.2(4) yes
C83 . C84 . H841 . 121.2 no
C85 . C84 . H841 . 120.5 no
C84 . C85 . C86 . 120.8(4) yes
C84 . C85 . C132 . 120.6(4) yes
C86 . C85 . C132 . 118.5(4) yes
C85 . C86 . C87 . 122.1(4) yes
C85 . C86 . H861 . 118.9 no
C87 . C86 . H861 . 118.9 no
C86 . C87 . C88 . 115.9(3) yes
C86 . C87 . B1 . 124.0(3) yes
C88 . C87 . B1 . 120.1(3) yes
C87 . C88 . C83 . 122.2(4) yes
C87 . C88 . H881 . 119.0 no
C83 . C88 . H881 . 118.8 no
C91 . C90 . C99 . 115.6(4) yes
C91 . C90 . B1 . 119.3(3) yes
C99 . C90 . B1 . 124.8(3) yes
C90 . C91 . C92 . 123.1(4) yes
C90 . C91 . H911 . 118.4 no
C92 . C91 . H911 . 118.5 no
C91 . C92 . C93 . 120.6(4) yes
C91 . C92 . C97 . 120.0(4) yes
C93 . C92 . C97 . 119.4(4) yes
C92 . C93 . F94 . 112.2(4) yes
C92 . C93 . F96 . 112.8(4) yes
F94 . C93 . F96 . 105.0(4) yes
C92 . C93 . F95 . 113.3(4) yes
F94 . C93 . F95 . 105.9(4) yes
F96 . C93 . F95 . 107.2(4) yes
C92 . C97 . C98 . 118.6(4) yes
C92 . C97 . H971 . 120.8 no
C98 . C97 . H971 . 120.5 no
C97 . C98 . C99 . 121.2(4) yes
C97 . C98 . C100 . 118.0(4) yes
C99 . C98 . C100 . 120.8(4) yes
C90 . C99 . C98 . 121.5(4) yes
C90 . C99 . H991 . 118.4 no
C98 . C99 . H991 . 120.1 no
C98 . C100 . F101 . 112.2(4) yes
C98 . C100 . F102 . 113.7(4) yes
F101 . C100 . F102 . 103.3(4) yes
C98 . C100 . F103 . 113.8(4) yes
F101 . C100 . F103 . 104.3(4) yes
F102 . C100 . F103 . 108.7(5) yes
C105 . C104 . C109 . 115.2(3) yes
C105 . C104 . B1 . 125.5(3) yes
C109 . C104 . B1 . 119.2(3) yes
C104 . C105 . C106 . 122.2(3) yes
C104 . C105 . H1051 . 119.5 no
C106 . C105 . H1051 . 118.3 no
C105 . C106 . C107 . 121.1(3) yes
C105 . C106 . C114 . 119.9(3) yes
C107 . C106 . C114 . 118.9(3) yes
C106 . C107 . C108 . 117.8(4) yes
C106 . C107 . H1071 . 121.2 no
C108 . C107 . H1071 . 121.0 no
C107 . C108 . C109 . 120.6(4) yes
C107 . C108 . C110 . 121.2(3) yes
C109 . C108 . C110 . 118.1(3) yes
C104 . C109 . C108 . 123.1(4) yes
C104 . C109 . H1091 . 118.6 no
C108 . C109 . H1091 . 118.3 no
C108 . C110 . F1130 . 114.1(3) yes
C108 . C110 . F1110 . 113.1(3) yes
F1130 . C110 . F1110 . 114.0(3) yes
C108 . C110 . F1120 . 112.3(3) yes
F1130 . C110 . F1120 . 99.3(3) yes
F1110 . C110 . F1120 . 102.7(3) yes
C108 . C110 . F1131 . 109.3(4) yes
C108 . C110 . F1111 . 112.1(4) yes
F1131 . C110 . F1111 . 100.9(5) yes
C108 . C110 . F1121 . 118.1(4) yes
F1131 . C110 . F1121 . 105.1(5) yes
F1111 . C110 . F1121 . 109.6(5) yes
C106 . C114 . F117 . 111.8(3) yes
C106 . C114 . F116 . 113.2(4) yes
F117 . C114 . F116 . 105.0(3) yes
C106 . C114 . F115 . 113.3(3) yes
F117 . C114 . F115 . 105.2(4) yes
F116 . C114 . F115 . 107.7(4) yes
C119 . C118 . C127 . 115.2(3) yes
C119 . C118 . B1 . 121.5(3) yes
C127 . C118 . B1 . 123.1(3) yes
C118 . C119 . C120 . 122.3(4) yes
C118 . C119 . H1191 . 118.8 no
C120 . C119 . H1191 . 118.9 no
C119 . C120 . C121 . 120.4(4) yes
C119 . C120 . C125 . 120.9(4) yes
C121 . C120 . C125 . 118.7(4) yes
C120 . C121 . F124 . 111.8(4) yes
C120 . C121 . F123 . 112.3(4) yes
F124 . C121 . F123 . 103.8(3) yes
C120 . C121 . F122 . 114.2(4) yes
F124 . C121 . F122 . 105.2(4) yes
F123 . C121 . F122 . 108.6(4) yes
C120 . C125 . C126 . 118.2(4) yes
C120 . C125 . H1251 . 120.9 no
C126 . C125 . H1251 . 120.9 no
C125 . C126 . C127 . 120.7(4) yes
C125 . C126 . C128 . 120.0(4) yes
C127 . C126 . C128 . 119.3(4) yes
C118 . C127 . C126 . 122.7(4) yes
C118 . C127 . H1271 . 118.2 no
C126 . C127 . H1271 . 119.2 no
C126 . C128 . F129 . 113.3(4) yes
C126 . C128 . F130 . 112.7(4) yes
F129 . C128 . F130 . 103.7(4) yes
C126 . C128 . F131 . 112.5(4) yes
F129 . C128 . F131 . 108.6(5) yes
F130 . C128 . F131 . 105.4(4) yes
C85 . C132 . F134 . 112.0(4) yes
C85 . C132 . F133 . 112.6(4) yes
F134 . C132 . F133 . 103.2(4) yes
C85 . C132 . F135 . 113.8(4) yes
F134 . C132 . F135 . 107.0(4) yes
F133 . C132 . F135 . 107.6(4) yes
C90 . B1 . C118 . 113.5(3) yes
C90 . B1 . C104 . 103.6(3) yes
C118 . B1 . C104 . 109.9(3) yes
C90 . B1 . C87 . 111.0(3) yes
C118 . B1 . C87 . 106.2(3) yes
C104 . B1 . C87 . 112.8(3) 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
C8 . H81 . C16 . 133.50(12) 0.935 2.452 3.169(6) yes
C23 . H231 . C8 . 162.25(12) 0.943 2.588 3.498(6) yes
C33 . H331 . C23 . 129.41(13) 0.937 2.479 3.158(6) yes
C49 . H491 . C38 . 146.65(13) 0.944 2.465 3.295(6) yes
C61 . H611 . C38 . 121.17(12) 0.944 2.444 3.042(6) yes
C78 . H781 . C22 . 169.98(12) 0.950 2.463 3.403(6) yes
C2 . H22 . C46 2_556 139.4(8) 0.959 2.588 3.374(6) yes


