# Supplementary Material (ESI) for Chemical Science
# This journal is (c) The Royal Society of Chemistry 2010

data_global

_journal_coden_Cambridge         1475

loop_
_publ_author_name
'Pfaltz, Andreas'
'Woodmansee, David'
'Muller, Marc-Andre'
'Neuburger, Markus'

_publ_contact_author_name        'Pfaltz, Andreas'
_publ_contact_author_email       Andreas.Pfaltz@unibas.ch

_publ_section_title              
;
Chiral Pyridyl Phosphinites with Large Aryl Substituents as Efficient
Ligands for the Asymmetric Iridium-Catalyzed Hydrogenation of Difficult
Substrates
;

# Attachment 'chemsci.txt'

# The following six structures are part of the submission of
# the manuscript with the title
#
# "Chiral Pyridyl Phosphinites with Large Aryl
# Substituents as Efficient Ligands for the Asymmetric
# Iridium-Catalyzed Hydrogenation of Difficult Substrates"
#
# The authors are David H. Woodmansee, Marc-Andr\'e M\"uller,
# Markus Neuburger and Andreas Pfaltz

data_7a
_database_code_depnum_ccdc_archive 'CCDC 768973'
#TrackingRef 'chemsci.txt'

_cell_length_a                   13.9209(3)
_cell_length_b                   15.6412(4)
_cell_length_c                   17.1341(4)
_cell_angle_alpha                104.9140(10)
_cell_angle_beta                 106.3840(10)
_cell_angle_gamma                102.4700(10)
_cell_volume                     3286.93(14)

_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'
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'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 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'

_cell_formula_units_Z            2

# Given Formula = C71 H50 B1 F24 Ir1 N1 O1 P1
# Dc = 1.64 Fooo = 1608.00 Mu = 21.69 M = 1623.14
# Found Formula = C71 H50 B1 F24.00 Ir1 N1 O1 P1
# Dc = 1.64 FOOO = 1608.00 Mu = 21.69 M = 1623.14

_chemical_formula_sum            'C71 H50 B1 F24 Ir1 N1 O1 P1'
_chemical_formula_moiety         'C39 H38 Ir N O P, C32 H12 B F24'
_chemical_compound_source        ?
_chemical_formula_weight         1623.14

_cell_measurement_reflns_used    9613
_cell_measurement_theta_min      5
_cell_measurement_theta_max      41
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.12
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_max          0.32

_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             1608
_exptl_absorpt_coefficient_mu    2.169

# Sheldrick geometric approximatio 0.69 0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_T_max  0.77
_diffrn_measurement_device       'Bruker Kappa Apex2'
_diffrn_measurement_device_type  Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       '\f & \w scans'

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_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      123
_diffrn_reflns_number            254629
_reflns_number_total             81216
_diffrn_reflns_av_R_equivalents  0.042
# Number of reflections with Friedels Law is 41267
# Number of reflections without Friedels Law is 81216
# Theoretical number of reflections is about 42138

_diffrn_reflns_theta_min         2.159
_diffrn_reflns_theta_max         40.546
_diffrn_measured_fraction_theta_max 0.979

_diffrn_reflns_theta_full        28.788
_diffrn_measured_fraction_theta_full 0.995

_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_reflns_limit_h_min              -25
_reflns_limit_h_max              24
_reflns_limit_k_min              -28
_reflns_limit_k_max              27
_reflns_limit_l_min              0
_reflns_limit_l_max              31

_oxford_diffrn_Wilson_B_factor   1.73
_oxford_diffrn_Wilson_scale      34.47

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -1.02
_refine_diff_density_max         2.37

# 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         31557
_refine_ls_number_restraints     150
_refine_ls_number_parameters     957
_oxford_refine_ls_R_factor_ref   0.0301
_refine_ls_wR_factor_ref         0.0311
_refine_ls_goodness_of_fit_ref   1.1021
_refine_ls_shift/su_max          0.006065

# The values computed from all data
_oxford_reflns_number_all        41214
_refine_ls_R_factor_all          0.0473
_refine_ls_wR_factor_all         0.0447

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0\s(I)
_reflns_number_gt                33453
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_gt          0.0322

# 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 F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.450 0.156 0.244
;
# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M.C.,
Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276,
edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326.
New York: Academic Press.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Watkin D.J. (1994).
Acta Cryst, A50, 411-437.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.

Bruker Analytical X-ray Systems, Inc., 2006. <i>Apex2</i>,
Version 2 User Manual, M86-E01078, Madison, WI.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached 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
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Ir1 Ir 0.040528(4) 0.362406(4) 0.253949(4) 0.0228 1.0000 Uani . . . . . . .
P1 P 0.21874(3) 0.39849(2) 0.29990(2) 0.0254 1.0000 Uani . . . . . . .
N1 N 0.04112(9) 0.27438(9) 0.13747(8) 0.0263 1.0000 Uani . . . . . . .
O1 O 0.25043(9) 0.30529(8) 0.26765(9) 0.0333 1.0000 Uani . . . . . . .
C1 C -0.00898(12) 0.27258(11) 0.05651(10) 0.0305 1.0000 Uani . . . . . . .
C2 C -0.00890(15) 0.20595(13) -0.01604(11) 0.0375 1.0000 Uani . . . . . . .
C3 C 0.04870(16) 0.14453(13) -0.00845(13) 0.0403 1.0000 Uani . . . . . . .
C4 C 0.0567(2) 0.07971(18) -0.08645(17) 0.0578 1.0000 Uani . . . . . . .
C5 C 0.10383(14) 0.15015(11) 0.07551(13) 0.0353 1.0000 Uani . . . . . . .
C6 C 0.18067(16) 0.10132(14) 0.10745(16) 0.0450 1.0000 Uani . . . . . . .
C7 C 0.21027(16) 0.13608(12) 0.20606(15) 0.0417 1.0000 Uani . . . . . . .
C8 C 0.16611(12) 0.21672(10) 0.22970(11) 0.0306 1.0000 Uani . . . . . . .
C9 C 0.09594(11) 0.21346(10) 0.14430(11) 0.0287 1.0000 Uani . . . . . . .
C10 C 0.29568(12) 0.44406(12) 0.41476(11) 0.0338 1.0000 Uani . . . . . . .
C11 C 0.3323(2) 0.3874(2) 0.45733(15) 0.0555 1.0000 Uani . . . . . . .
C12 C 0.3883(3) 0.4244(3) 0.54692(19) 0.0797 1.0000 Uani . . . . . . .
C13 C 0.4053(3) 0.5142(3) 0.59209(17) 0.0752 1.0000 Uani . . . . . . .
C14 C 0.3679(3) 0.5712(2) 0.55024(18) 0.0846 1.0000 Uani . . . . . . .
C15 C 0.3140(3) 0.53667(16) 0.46178(15) 0.0663 1.0000 Uani . . . . . . .
C16 C 0.29020(11) 0.47725(10) 0.25951(9) 0.0271 1.0000 Uani . . . . . . .
C17 C 0.36673(13) 0.45771(13) 0.22651(11) 0.0342 1.0000 Uani . . . . . . .
C18 C 0.42824(16) 0.52547(16) 0.20629(14) 0.0436 1.0000 Uani . . . . . . .
C19 C 0.41442(16) 0.61201(15) 0.21915(13) 0.0436 1.0000 Uani . . . . . . .
C20 C 0.33631(16) 0.63118(13) 0.24900(13) 0.0406 1.0000 Uani . . . . . . .
C21 C 0.27370(14) 0.56363(11) 0.26845(12) 0.0341 1.0000 Uani . . . . . . .
C22 C -0.05746(12) 0.34606(12) 0.04683(10) 0.0316 1.0000 Uani . . . . . . .
C23 C -0.00481(12) 0.43722(12) 0.09945(10) 0.0315 1.0000 Uani . . . . . . .
C24 C -0.05123(12) 0.50824(13) 0.09277(11) 0.0333 1.0000 Uani . . . . . . .
C25 C -0.00026(15) 0.60220(14) 0.14799(15) 0.0414 1.0000 Uani . . . . . . .
C26 C -0.04874(18) 0.66884(16) 0.14199(18) 0.0487 1.0000 Uani . . . . . . .
C27 C -0.14895(18) 0.64517(18) 0.07818(19) 0.0530 1.0000 Uani . . . . . . .
C28 C -0.19974(17) 0.55585(19) 0.02293(17) 0.0499 1.0000 Uani . . . . . . .
C29 C -0.15318(14) 0.48474(15) 0.02966(12) 0.0388 1.0000 Uani . . . . . . .
C30 C -0.20462(15) 0.39027(17) -0.02460(13) 0.0448 1.0000 Uani . . . . . . .
C31 C -0.15856(14) 0.32314(16) -0.01686(11) 0.0406 1.0000 Uani . . . . . . .
C32 C -0.10595(12) 0.26001(10) 0.23834(11) 0.0316 1.0000 Uani . . . . . . .
C33 C -0.10217(16) 0.25122(13) 0.32398(14) 0.0408 1.0000 Uani . . . . . . .
C34 C -0.04719(18) 0.34350(15) 0.39873(13) 0.0436 1.0000 Uani . . . . . . .
C35 C 0.04102(14) 0.40653(12) 0.38429(11) 0.0344 1.0000 Uani . . . . . . .
C36 C 0.02739(14) 0.47535(11) 0.34683(12) 0.0347 1.0000 Uani . . . . . . .
C37 C -0.07606(17) 0.49269(13) 0.31126(16) 0.0433 1.0000 Uani . . . . . . .
C38 C -0.16850(15) 0.40411(14) 0.25614(16) 0.0436 1.0000 Uani . . . . . . .
C39 C -0.13596(11) 0.32751(11) 0.20694(10) 0.0286 1.0000 Uani . . . . . . .
B1 B 0.34479(11) 0.04506(10) 0.72308(10) 0.0227 1.0000 Uani . . . . . . .
C40 C 0.34691(10) 0.14895(9) 0.77675(9) 0.0236 1.0000 Uani . . . . . . .
C41 C 0.41278(12) 0.19748(9) 0.86311(9) 0.0265 1.0000 Uani . . . . . . .
C42 C 0.42372(13) 0.29018(10) 0.90401(10) 0.0295 1.0000 Uani . . . . . . .
C43 C 0.36992(13) 0.33891(10) 0.86033(11) 0.0318 1.0000 Uani . . . . . . .
C44 C 0.30617(12) 0.29270(10) 0.77441(12) 0.0310 1.0000 Uani . . . . . . .
C45 C 0.29417(12) 0.19987(10) 0.73378(10) 0.0283 1.0000 Uani . . . . . . .
C46 C 0.4935(2) 0.33945(13) 0.99674(13) 0.0457 1.0000 Uani . . . . . . .
C47 C 0.24844(17) 0.34294(14) 0.72385(15) 0.0477 1.0000 Uani D U . . . . .
C50 C 0.43828(9) 0.06819(8) 0.68402(8) 0.0216 1.0000 Uani . . . . . . .
C51 C 0.54231(10) 0.07406(9) 0.72816(9) 0.0231 1.0000 Uani . . . . . . .
C52 C 0.62283(10) 0.09854(9) 0.69739(9) 0.0249 1.0000 Uani . . . . . . .
C53 C 0.60342(11) 0.12111(10) 0.62224(10) 0.0275 1.0000 Uani . . . . . . .
C54 C 0.50174(11) 0.11921(9) 0.57938(9) 0.0254 1.0000 Uani . . . . . . .
C55 C 0.42071(10) 0.09241(9) 0.60898(9) 0.0244 1.0000 Uani . . . . . . .
C56 C 0.73262(12) 0.10228(12) 0.74540(12) 0.0331 1.0000 Uani . . . . . . .
C57 C 0.48160(14) 0.15090(12) 0.50250(11) 0.0339 1.0000 Uani . . . . . . .
C60 C 0.23095(10) -0.01603(9) 0.64594(9) 0.0231 1.0000 Uani . . . . . . .
C61 C 0.22508(10) -0.08742(9) 0.57382(9) 0.0250 1.0000 Uani . . . . . . .
C62 C 0.12946(11) -0.14764(10) 0.51179(10) 0.0274 1.0000 Uani . . . . . . .
C63 C 0.03450(11) -0.13786(12) 0.51785(11) 0.0313 1.0000 Uani . . . . . . .
C64 C 0.03851(11) -0.06775(12) 0.58826(11) 0.0306 1.0000 Uani . . . . . . .
C65 C 0.13453(11) -0.00867(10) 0.65143(10) 0.0270 1.0000 Uani . . . . . . .
C66 C 0.12896(14) -0.22332(13) 0.43754(12) 0.0378 1.0000 Uani . . . . . . .
C67 C -0.06226(13) -0.05820(16) 0.59909(15) 0.0452 1.0000 Uani D U . . . . .
C70 C 0.36553(10) -0.02059(8) 0.78267(8) 0.0221 1.0000 Uani . . . . . . .
C71 C 0.40909(11) -0.09219(9) 0.75931(9) 0.0238 1.0000 Uani . . . . . . .
C72 C 0.42253(11) -0.15224(9) 0.80558(9) 0.0253 1.0000 Uani . . . . . . .
C73 C 0.39184(12) -0.14521(10) 0.87689(10) 0.0275 1.0000 Uani . . . . . . .
C74 C 0.34755(11) -0.07627(9) 0.90036(9) 0.0260 1.0000 Uani . . . . . . .
C75 C 0.33425(11) -0.01537(9) 0.85398(9) 0.0247 1.0000 Uani . . . . . . .
C76 C 0.47422(13) -0.22450(11) 0.78196(12) 0.0333 1.0000 Uani . . . . . . .
C77 C 0.31461(16) -0.06569(12) 0.97726(11) 0.0362 1.0000 Uani . . . . . . .
F1 F 0.5497(2) 0.42624(10) 1.01137(13) 0.0985 1.0000 Uani . . . . . . .
F2 F 0.56444(17) 0.30033(11) 1.02524(10) 0.0760 1.0000 Uani . . . . . . .
F3 F 0.4407(2) 0.3467(3) 1.04859(13) 0.1308 1.0000 Uani . . . . . . .
F4 F 0.2647(6) 0.4285(3) 0.7749(5) 0.0937 0.528(10) Uani D U P . . . .
F5 F 0.2766(7) 0.3452(7) 0.6594(5) 0.0966 0.528(10) Uani D U P . . . .
F6 F 0.1466(4) 0.3036(3) 0.6960(4) 0.0736 0.528(10) Uani D U P . . . .
F41 F 0.2984(7) 0.4317(4) 0.7434(6) 0.0940 0.472(10) Uani D U P . . . .
F51 F 0.2241(6) 0.3077(4) 0.6369(3) 0.0659 0.472(10) Uani D U P . . . .
F61 F 0.1549(5) 0.3362(8) 0.7279(6) 0.0885 0.472(10) Uani D U P . . . .
F7 F 0.74055(10) 0.07418(12) 0.81389(10) 0.0564 1.0000 Uani . . . . . . .
F8 F 0.79970(9) 0.18927(10) 0.77674(9) 0.0486 1.0000 Uani . . . . . . .
F9 F 0.77216(11) 0.05145(12) 0.69610(10) 0.0584 1.0000 Uani . . . . . . .
F10 F 0.5111(2) 0.24188(11) 0.52507(11) 0.0940 1.0000 Uani . . . . . . .
F11 F 0.53373(16) 0.12270(14) 0.45200(10) 0.0674 1.0000 Uani . . . . . . .
F12 F 0.38250(13) 0.11912(19) 0.45085(12) 0.0867 1.0000 Uani . . . . . . .
F13 F 0.21309(15) -0.25246(14) 0.45660(14) 0.0896 1.0000 Uani . . . . . . .
F14 F 0.04685(12) -0.29829(10) 0.40922(11) 0.0622 1.0000 Uani . . . . . . .
F15 F 0.1324(2) -0.19660(14) 0.37146(12) 0.0912 1.0000 Uani . . . . . . .
F16 F -0.1430(4) -0.0936(6) 0.5252(4) 0.1017 0.609(9) Uani D U P . . . .
F17 F -0.0833(5) -0.0894(6) 0.6577(5) 0.0904 0.609(9) Uani D U P . . . .
F18 F -0.0577(4) 0.0310(3) 0.6269(4) 0.0733 0.609(9) Uani D U P . . . .
F161 F -0.1312(5) -0.0566(6) 0.5329(5) 0.0763 0.391(9) Uani D U P . . . .
F171 F -0.1120(6) -0.1351(6) 0.6110(8) 0.0857 0.391(9) Uani D U P . . . .
F181 F -0.0514(5) 0.0126(8) 0.6645(6) 0.1033 0.391(9) Uani D U P . . . .
F19 F 0.50307(13) -0.22407(10) 0.71443(10) 0.0542 1.0000 Uani . . . . . . .
F20 F 0.41382(11) -0.31036(8) 0.76555(12) 0.0567 1.0000 Uani . . . . . . .
F21 F 0.56294(11) -0.21268(11) 0.84660(11) 0.0593 1.0000 Uani . . . . . . .
F22 F 0.3394(3) -0.12151(19) 1.01971(16) 0.1133 1.0000 Uani . . . . . . .
F23 F 0.35556(14) 0.01965(11) 1.03388(9) 0.0659 1.0000 Uani . . . . . . .
F24 F 0.21110(12) -0.08230(14) 0.95650(10) 0.0751 1.0000 Uani . . . . . . .
H21 H -0.0471 0.2057 -0.0690 0.0419 1.0000 Uiso R . . . . . .
H42 H 0.0459 0.0171 -0.0833 0.0830 1.0000 Uiso R . . . . . .
H41 H 0.1242 0.1012 -0.0897 0.0829 1.0000 Uiso R . . . . . .
H43 H 0.0047 0.0780 -0.1378 0.0824 1.0000 Uiso R . . . . . .
H62 H 0.2412 0.1179 0.0915 0.0547 1.0000 Uiso R . . . . . .
H61 H 0.1501 0.0338 0.0825 0.0547 1.0000 Uiso R . . . . . .
H71 H 0.2856 0.1556 0.2354 0.0522 1.0000 Uiso R . . . . . .
H72 H 0.1788 0.0871 0.2239 0.0520 1.0000 Uiso R . . . . . .
H81 H 0.1277 0.2104 0.2685 0.0361 1.0000 Uiso R . . . . . .
H111 H 0.3176 0.3247 0.4265 0.0721 1.0000 Uiso R . . . . . .
H121 H 0.4116 0.3854 0.5740 0.1047 1.0000 Uiso R . . . . . .
H131 H 0.4422 0.5371 0.6522 0.0835 1.0000 Uiso R . . . . . .
H141 H 0.3810 0.6334 0.5810 0.0842 1.0000 Uiso R . . . . . .
H151 H 0.2903 0.5764 0.4329 0.0665 1.0000 Uiso R . . . . . .
H171 H 0.3767 0.3993 0.2183 0.0406 1.0000 Uiso R . . . . . .
H181 H 0.4792 0.5117 0.1840 0.0536 1.0000 Uiso R . . . . . .
H191 H 0.4574 0.6585 0.2072 0.0511 1.0000 Uiso R . . . . . .
H201 H 0.3259 0.6888 0.2570 0.0472 1.0000 Uiso R . . . . . .
H211 H 0.2207 0.5777 0.2890 0.0403 1.0000 Uiso R . . . . . .
H231 H 0.0611 0.4536 0.1422 0.0356 1.0000 Uiso R . . . . . .
H251 H 0.0671 0.6179 0.1899 0.0518 1.0000 Uiso R . . . . . .
H261 H -0.0168 0.7299 0.1807 0.0636 1.0000 Uiso R . . . . . .
H271 H -0.1812 0.6915 0.0745 0.0746 1.0000 Uiso R . . . . . .
H281 H -0.2661 0.5409 -0.0195 0.0659 1.0000 Uiso R . . . . . .
H301 H -0.2727 0.3746 -0.0665 0.0528 1.0000 Uiso R . . . . . .
H311 H -0.1928 0.2610 -0.0534 0.0454 1.0000 Uiso R . . . . . .
H321 H -0.1136 0.2022 0.1945 0.0359 1.0000 Uiso R . . . . . .
H331 H -0.1725 0.2266 0.3224 0.0505 1.0000 Uiso R . . . . . .
H332 H -0.0648 0.2078 0.3337 0.0514 1.0000 Uiso R . . . . . .
H342 H -0.0978 0.3757 0.4078 0.0549 1.0000 Uiso R . . . . . .
H341 H -0.0171 0.3310 0.4513 0.0549 1.0000 Uiso R . . . . . .
H351 H 0.1119 0.4185 0.4258 0.0399 1.0000 Uiso R . . . . . .
H361 H 0.0893 0.5297 0.3681 0.0406 1.0000 Uiso R . . . . . .
H371 H -0.0923 0.5263 0.3589 0.0557 1.0000 Uiso R . . . . . .
H372 H -0.0675 0.5319 0.2765 0.0552 1.0000 Uiso R . . . . . .
H382 H -0.2197 0.4189 0.2143 0.0559 1.0000 Uiso R . . . . . .
H381 H -0.2009 0.3823 0.2931 0.0552 1.0000 Uiso R . . . . . .
H391 H -0.1625 0.3104 0.1437 0.0350 1.0000 Uiso R . . . . . .
H411 H 0.4511 0.1666 0.8940 0.0323 1.0000 Uiso R . . . . . .
H431 H 0.3769 0.3999 0.8880 0.0394 1.0000 Uiso R . . . . . .
H451 H 0.2503 0.1707 0.6746 0.0346 1.0000 Uiso R . . . . . .
H511 H 0.5586 0.0604 0.7795 0.0275 1.0000 Uiso R . . . . . .
H531 H 0.6563 0.1369 0.6004 0.0341 1.0000 Uiso R . . . . . .
H551 H 0.3530 0.0915 0.5788 0.0297 1.0000 Uiso R . . . . . .
H611 H 0.2875 -0.0967 0.5670 0.0301 1.0000 Uiso R . . . . . .
H631 H -0.0303 -0.1778 0.4756 0.0361 1.0000 Uiso R . . . . . .
H651 H 0.1338 0.0366 0.6986 0.0348 1.0000 Uiso R . . . . . .
H711 H 0.4295 -0.0994 0.7112 0.0287 1.0000 Uiso R . . . . . .
H731 H 0.4024 -0.1843 0.9088 0.0339 1.0000 Uiso R . . . . . .
H751 H 0.3035 0.0305 0.8710 0.0297 1.0000 Uiso R . . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ir1 0.019655(18) 0.020291(18) 0.02545(2) 0.008125(14) 0.005065(13) 0.004020(12)
P1 0.02029(13) 0.02247(13) 0.02900(15) 0.01046(12) 0.00290(11) 0.00391(10)
N1 0.0228(4) 0.0255(5) 0.0283(5) 0.0090(4) 0.0075(4) 0.0058(4)
O1 0.0220(4) 0.0256(4) 0.0474(6) 0.0119(4) 0.0060(4) 0.0066(3)
C1 0.0271(6) 0.0328(6) 0.0268(6) 0.0092(5) 0.0076(5) 0.0039(5)
C2 0.0370(7) 0.0389(8) 0.0291(7) 0.0067(6) 0.0123(6) 0.0024(6)
C3 0.0404(8) 0.0332(7) 0.0396(8) 0.0022(6) 0.0209(7) 0.0002(6)
C4 0.0649(15) 0.0501(12) 0.0488(12) -0.0029(9) 0.0316(11) 0.0078(10)
C5 0.0328(7) 0.0261(6) 0.0446(8) 0.0057(6) 0.0195(6) 0.0045(5)
C6 0.0390(8) 0.0324(7) 0.0646(13) 0.0081(8) 0.0260(9) 0.0136(6)
C7 0.0382(8) 0.0290(7) 0.0615(12) 0.0159(7) 0.0178(8) 0.0170(6)
C8 0.0266(5) 0.0231(5) 0.0416(7) 0.0123(5) 0.0098(5) 0.0079(4)
C9 0.0250(5) 0.0237(5) 0.0358(7) 0.0080(5) 0.0117(5) 0.0059(4)
C10 0.0265(6) 0.0375(7) 0.0310(6) 0.0157(6) 0.0017(5) 0.0042(5)
C11 0.0758(16) 0.0660(14) 0.0407(10) 0.0300(10) 0.0175(10) 0.0433(13)
C12 0.102(3) 0.116(3) 0.0482(13) 0.0485(17) 0.0207(15) 0.070(2)
C13 0.0757(19) 0.096(2) 0.0342(10) 0.0179(13) -0.0059(11) 0.0284(17)
C14 0.109(3) 0.0584(16) 0.0374(11) 0.0037(11) -0.0192(14) 0.0067(16)
C15 0.0901(19) 0.0368(9) 0.0346(9) 0.0078(8) -0.0158(11) 0.0031(11)
C16 0.0211(5) 0.0269(5) 0.0278(6) 0.0101(4) 0.0034(4) 0.0032(4)
C17 0.0300(6) 0.0380(7) 0.0339(7) 0.0133(6) 0.0104(5) 0.0090(5)
C18 0.0358(8) 0.0563(11) 0.0432(9) 0.0233(8) 0.0181(7) 0.0104(8)
C19 0.0378(8) 0.0474(10) 0.0413(9) 0.0230(8) 0.0111(7) -0.0006(7)
C20 0.0445(9) 0.0310(7) 0.0435(9) 0.0174(7) 0.0123(7) 0.0048(6)
C21 0.0329(7) 0.0296(6) 0.0411(8) 0.0161(6) 0.0125(6) 0.0084(5)
C22 0.0275(6) 0.0403(7) 0.0255(6) 0.0143(5) 0.0066(5) 0.0075(5)
C23 0.0260(5) 0.0364(7) 0.0320(6) 0.0183(6) 0.0065(5) 0.0067(5)
C24 0.0275(6) 0.0408(8) 0.0385(7) 0.0252(6) 0.0119(5) 0.0096(5)
C25 0.0346(7) 0.0386(8) 0.0554(11) 0.0270(8) 0.0141(7) 0.0090(6)
C26 0.0430(9) 0.0423(9) 0.0742(15) 0.0339(10) 0.0261(10) 0.0156(8)
C27 0.0409(9) 0.0585(13) 0.0830(17) 0.0460(13) 0.0300(11) 0.0243(9)
C28 0.0354(8) 0.0671(14) 0.0642(13) 0.0416(12) 0.0187(9) 0.0245(9)
C29 0.0296(7) 0.0567(10) 0.0392(8) 0.0292(8) 0.0122(6) 0.0155(7)
C30 0.0316(7) 0.0642(13) 0.0345(8) 0.0213(8) 0.0027(6) 0.0137(8)
C31 0.0315(7) 0.0538(10) 0.0270(6) 0.0118(7) 0.0018(5) 0.0085(7)
C32 0.0289(6) 0.0229(5) 0.0389(7) 0.0104(5) 0.0106(5) 0.0023(4)
C33 0.0446(9) 0.0342(7) 0.0485(10) 0.0244(7) 0.0187(8) 0.0064(6)
C34 0.0501(10) 0.0461(10) 0.0381(8) 0.0183(7) 0.0220(8) 0.0089(8)
C35 0.0364(7) 0.0332(7) 0.0291(6) 0.0083(5) 0.0105(6) 0.0068(6)
C36 0.0365(7) 0.0230(5) 0.0406(8) 0.0049(5) 0.0160(6) 0.0054(5)
C37 0.0460(9) 0.0294(7) 0.0635(12) 0.0173(8) 0.0268(9) 0.0181(7)
C38 0.0310(7) 0.0416(9) 0.0685(13) 0.0253(9) 0.0222(8) 0.0177(7)
C39 0.0206(5) 0.0304(6) 0.0348(7) 0.0161(5) 0.0073(5) 0.0055(4)
B1 0.0215(5) 0.0209(5) 0.0260(6) 0.0069(4) 0.0095(4) 0.0073(4)
C40 0.0242(5) 0.0207(4) 0.0290(5) 0.0088(4) 0.0122(4) 0.0092(4)
C41 0.0314(6) 0.0203(5) 0.0295(6) 0.0089(4) 0.0116(5) 0.0096(4)
C42 0.0369(7) 0.0202(5) 0.0316(6) 0.0078(4) 0.0135(5) 0.0093(5)
C43 0.0360(7) 0.0207(5) 0.0410(8) 0.0094(5) 0.0164(6) 0.0115(5)
C44 0.0297(6) 0.0244(5) 0.0427(8) 0.0139(5) 0.0125(6) 0.0133(5)
C45 0.0274(5) 0.0247(5) 0.0343(6) 0.0115(5) 0.0100(5) 0.0109(4)
C46 0.0665(13) 0.0273(7) 0.0351(8) 0.0050(6) 0.0109(8) 0.0151(8)
C47 0.0495(10) 0.0372(8) 0.0580(12) 0.0208(8) 0.0098(9) 0.0239(8)
C50 0.0197(4) 0.0195(4) 0.0254(5) 0.0065(4) 0.0088(4) 0.0061(3)
C51 0.0204(4) 0.0233(5) 0.0254(5) 0.0080(4) 0.0087(4) 0.0064(4)
C52 0.0197(4) 0.0242(5) 0.0304(6) 0.0086(4) 0.0093(4) 0.0062(4)
C53 0.0244(5) 0.0283(5) 0.0321(6) 0.0115(5) 0.0134(5) 0.0066(4)
C54 0.0266(5) 0.0247(5) 0.0264(5) 0.0101(4) 0.0109(4) 0.0070(4)
C55 0.0229(5) 0.0241(5) 0.0270(5) 0.0094(4) 0.0090(4) 0.0079(4)
C56 0.0220(5) 0.0389(7) 0.0389(7) 0.0149(6) 0.0101(5) 0.0097(5)
C57 0.0386(7) 0.0354(7) 0.0315(7) 0.0159(6) 0.0141(6) 0.0116(6)
C60 0.0205(4) 0.0227(5) 0.0283(5) 0.0098(4) 0.0101(4) 0.0077(4)
C61 0.0205(4) 0.0246(5) 0.0286(5) 0.0075(4) 0.0098(4) 0.0051(4)
C62 0.0222(5) 0.0272(5) 0.0289(6) 0.0093(5) 0.0084(4) 0.0015(4)
C63 0.0202(5) 0.0359(7) 0.0353(7) 0.0160(6) 0.0070(5) 0.0028(5)
C64 0.0206(5) 0.0367(7) 0.0406(7) 0.0201(6) 0.0125(5) 0.0108(5)
C65 0.0233(5) 0.0281(5) 0.0352(6) 0.0136(5) 0.0139(5) 0.0108(4)
C66 0.0344(7) 0.0333(7) 0.0342(7) 0.0030(6) 0.0120(6) -0.0013(6)
C67 0.0254(6) 0.0609(12) 0.0645(12) 0.0340(10) 0.0220(7) 0.0200(7)
C70 0.0210(4) 0.0199(4) 0.0255(5) 0.0065(4) 0.0094(4) 0.0067(3)
C71 0.0253(5) 0.0206(4) 0.0275(5) 0.0076(4) 0.0118(4) 0.0087(4)
C72 0.0260(5) 0.0208(5) 0.0314(6) 0.0085(4) 0.0122(4) 0.0097(4)
C73 0.0303(6) 0.0249(5) 0.0308(6) 0.0125(5) 0.0125(5) 0.0098(4)
C74 0.0285(5) 0.0239(5) 0.0269(5) 0.0081(4) 0.0136(4) 0.0067(4)
C75 0.0261(5) 0.0211(4) 0.0287(5) 0.0072(4) 0.0133(4) 0.0079(4)
C76 0.0328(6) 0.0249(6) 0.0454(8) 0.0122(6) 0.0162(6) 0.0122(5)
C77 0.0462(9) 0.0326(7) 0.0327(7) 0.0096(6) 0.0215(7) 0.0094(6)
F1 0.1289(18) 0.0266(6) 0.0722(11) 0.0075(6) -0.0358(11) -0.0006(8)
F2 0.1035(14) 0.0421(7) 0.0481(8) 0.0035(6) -0.0167(8) 0.0285(8)
F3 0.115(2) 0.207(3) 0.0417(9) -0.0053(14) 0.0345(11) 0.041(2)
F4 0.119(5) 0.0369(18) 0.097(4) 0.0175(18) -0.016(3) 0.047(2)
F5 0.121(5) 0.125(5) 0.110(4) 0.098(4) 0.058(4) 0.074(4)
F6 0.0483(18) 0.056(2) 0.088(4) 0.017(2) -0.016(2) 0.0237(15)
F41 0.102(4) 0.0336(17) 0.100(5) 0.035(2) -0.031(3) 0.005(2)
F51 0.103(4) 0.056(2) 0.0468(17) 0.0285(17) 0.016(2) 0.043(2)
F61 0.072(3) 0.152(6) 0.098(4) 0.077(4) 0.044(3) 0.083(4)
F7 0.0310(5) 0.0902(11) 0.0659(8) 0.0543(8) 0.0153(5) 0.0229(6)
F8 0.0267(4) 0.0490(7) 0.0523(7) 0.0146(5) 0.0008(4) -0.0018(4)
F9 0.0368(6) 0.0725(9) 0.0636(8) 0.0078(7) 0.0170(6) 0.0321(6)
F10 0.193(2) 0.0362(7) 0.0516(9) 0.0256(6) 0.0336(12) 0.0327(11)
F11 0.0893(12) 0.1007(13) 0.0524(8) 0.0455(9) 0.0478(9) 0.0543(11)
F12 0.0436(7) 0.155(2) 0.0668(10) 0.0770(13) 0.0061(7) 0.0121(10)
F13 0.0599(10) 0.0750(11) 0.0840(12) -0.0339(10) -0.0020(9) 0.0344(9)
F14 0.0518(7) 0.0423(6) 0.0627(9) -0.0102(6) 0.0244(7) -0.0149(6)
F15 0.171(2) 0.0624(10) 0.0595(10) 0.0217(8) 0.0746(13) 0.0282(12)
F16 0.0240(12) 0.142(5) 0.103(3) 0.000(3) 0.0042(15) 0.029(2)
F17 0.086(3) 0.145(5) 0.144(4) 0.118(4) 0.095(3) 0.083(3)
F18 0.0601(18) 0.0701(18) 0.137(4) 0.056(2) 0.066(2) 0.0470(15)
F161 0.040(3) 0.135(6) 0.104(5) 0.096(5) 0.030(3) 0.051(3)
F171 0.064(3) 0.109(5) 0.167(7) 0.106(5) 0.088(4) 0.054(3)
F181 0.040(2) 0.143(7) 0.100(5) -0.012(4) 0.030(3) 0.034(4)
F19 0.0725(9) 0.0519(7) 0.0678(9) 0.0257(7) 0.0480(8) 0.0397(7)
F20 0.0486(7) 0.0224(4) 0.0968(11) 0.0099(6) 0.0330(7) 0.0097(4)
F21 0.0426(6) 0.0563(8) 0.0697(9) 0.0124(7) 0.0037(6) 0.0298(6)
F22 0.228(3) 0.1308(19) 0.1008(15) 0.0938(16) 0.128(2) 0.131(2)
F23 0.0675(9) 0.0591(8) 0.0420(7) -0.0144(6) 0.0296(7) -0.0116(7)
F24 0.0453(7) 0.1034(13) 0.0480(7) -0.0088(8) 0.0317(6) -0.0110(8)

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.26102(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 . 2.2711(4) yes
Ir1 . N1 . 2.1163(13) yes
Ir1 . C32 . 2.2037(14) yes
Ir1 . C35 . 2.1587(17) yes
Ir1 . C36 . 2.1315(16) yes
Ir1 . C39 . 2.2497(14) yes
P1 . O1 . 1.6205(12) yes
P1 . C10 . 1.8131(16) yes
P1 . C16 . 1.8121(15) yes
N1 . C1 . 1.355(2) yes
N1 . C9 . 1.3510(19) yes
O1 . C8 . 1.4572(18) yes
C1 . C2 . 1.402(2) yes
C1 . C22 . 1.474(2) yes
C2 . C3 . 1.386(3) yes
C2 . H21 . 0.912 no
C3 . C4 . 1.504(3) yes
C3 . C5 . 1.396(3) yes
C4 . H42 . 0.976 no
C4 . H41 . 0.949 no
C4 . H43 . 0.958 no
C5 . C6 . 1.505(3) yes
C5 . C9 . 1.379(2) yes
C6 . C7 . 1.536(3) yes
C6 . H62 . 0.961 no
C6 . H61 . 0.974 no
C7 . C8 . 1.531(2) yes
C7 . H71 . 0.964 no
C7 . H72 . 0.961 no
C8 . C9 . 1.494(2) yes
C8 . H81 . 0.975 no
C10 . C11 . 1.377(3) yes
C10 . C15 . 1.391(3) yes
C11 . C12 . 1.404(4) yes
C11 . H111 . 0.931 no
C12 . C13 . 1.349(5) yes
C12 . H121 . 0.916 no
C13 . C14 . 1.378(5) yes
C13 . H131 . 0.941 no
C14 . C15 . 1.383(3) yes
C14 . H141 . 0.929 no
C15 . H151 . 0.947 no
C16 . C17 . 1.393(2) yes
C16 . C21 . 1.396(2) yes
C17 . C18 . 1.393(3) yes
C17 . H171 . 0.934 no
C18 . C19 . 1.379(3) yes
C18 . H181 . 0.935 no
C19 . C20 . 1.382(3) yes
C19 . H191 . 0.941 no
C20 . C21 . 1.391(2) yes
C20 . H201 . 0.925 no
C21 . H211 . 0.944 no
C22 . C23 . 1.377(2) yes
C22 . C31 . 1.419(2) yes
C23 . C24 . 1.414(2) yes
C23 . H231 . 0.931 no
C24 . C25 . 1.419(3) yes
C24 . C29 . 1.422(2) yes
C25 . C26 . 1.368(3) yes
C25 . H251 . 0.941 no
C26 . C27 . 1.409(3) yes
C26 . H261 . 0.935 no
C27 . C28 . 1.365(4) yes
C27 . H271 . 0.938 no
C28 . C29 . 1.416(3) yes
C28 . H281 . 0.936 no
C29 . C30 . 1.422(3) yes
C30 . C31 . 1.359(3) yes
C30 . H301 . 0.948 no
C31 . H311 . 0.939 no
C32 . C33 . 1.496(3) yes
C32 . C39 . 1.391(2) yes
C32 . H321 . 0.977 no
C33 . C34 . 1.526(3) yes
C33 . H331 . 0.962 no
C33 . H332 . 0.960 no
C34 . C35 . 1.522(3) yes
C34 . H342 . 0.974 no
C34 . H341 . 0.968 no
C35 . C36 . 1.408(3) yes
C35 . H351 . 0.985 no
C36 . C37 . 1.509(3) yes
C36 . H361 . 0.972 no
C37 . C38 . 1.529(3) yes
C37 . H371 . 0.964 no
C37 . H372 . 0.969 no
C38 . C39 . 1.510(3) yes
C38 . H382 . 0.971 no
C38 . H381 . 0.962 no
C39 . H391 . 0.982 no
B1 . C40 . 1.6375(19) yes
B1 . C50 . 1.6386(19) yes
B1 . C60 . 1.6388(19) yes
B1 . C70 . 1.638(2) yes
C40 . C41 . 1.401(2) yes
C40 . C45 . 1.4018(19) yes
C41 . C42 . 1.3922(19) yes
C41 . H411 . 0.938 no
C42 . C43 . 1.388(2) yes
C42 . C46 . 1.496(3) yes
C43 . C44 . 1.384(2) yes
C43 . H431 . 0.919 no
C44 . C45 . 1.389(2) yes
C44 . C47 . 1.498(2) yes
C45 . H451 . 0.949 no
C46 . F1 . 1.332(3) yes
C46 . F2 . 1.316(3) yes
C46 . F3 . 1.302(3) yes
C47 . F4 . 1.328(5) yes
C47 . F5 . 1.278(5) yes
C47 . F6 . 1.306(5) yes
C47 . F41 . 1.317(5) yes
C47 . F51 . 1.360(5) yes
C47 . F61 . 1.306(5) yes
C50 . C51 . 1.4023(17) yes
C50 . C55 . 1.4036(19) yes
C51 . C52 . 1.3902(18) yes
C51 . H511 . 0.936 no
C52 . C53 . 1.391(2) yes
C52 . C56 . 1.498(2) yes
C53 . C54 . 1.388(2) yes
C53 . H531 . 0.932 no
C54 . C55 . 1.3905(19) yes
C54 . C57 . 1.499(2) yes
C55 . H551 . 0.933 no
C56 . F7 . 1.340(2) yes
C56 . F8 . 1.343(2) yes
C56 . F9 . 1.324(2) yes
C57 . F10 . 1.311(2) yes
C57 . F11 . 1.329(2) yes
C57 . F12 . 1.312(2) yes
C60 . C61 . 1.4050(19) yes
C60 . C65 . 1.3987(18) yes
C61 . C62 . 1.3905(19) yes
C61 . H611 . 0.946 no
C62 . C63 . 1.392(2) yes
C62 . C66 . 1.495(2) yes
C63 . C64 . 1.384(3) yes
C63 . H631 . 0.940 no
C64 . C65 . 1.396(2) yes
C64 . C67 . 1.499(2) yes
C65 . H651 . 0.932 no
C66 . F13 . 1.333(3) yes
C66 . F14 . 1.316(2) yes
C66 . F15 . 1.313(3) yes
C67 . F16 . 1.320(5) yes
C67 . F17 . 1.300(4) yes
C67 . F18 . 1.334(4) yes
C67 . F161 . 1.273(5) yes
C67 . F171 . 1.346(6) yes
C67 . F181 . 1.303(6) yes
C70 . C71 . 1.4077(17) yes
C70 . C75 . 1.3976(18) yes
C71 . C72 . 1.3861(19) yes
C71 . H711 . 0.933 no
C72 . C73 . 1.390(2) yes
C72 . C76 . 1.496(2) yes
C73 . C74 . 1.381(2) yes
C73 . H731 . 0.927 no
C74 . C75 . 1.398(2) yes
C74 . C77 . 1.495(2) yes
C75 . H751 . 0.938 no
C76 . F19 . 1.329(2) yes
C76 . F20 . 1.332(2) yes
C76 . F21 . 1.345(2) yes
C77 . F22 . 1.314(3) yes
C77 . F23 . 1.319(2) yes
C77 . F24 . 1.331(3) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 . Ir1 . N1 . 85.56(3) yes
P1 . Ir1 . C32 . 144.28(4) yes
N1 . Ir1 . C32 . 89.34(6) yes
P1 . Ir1 . C35 . 92.74(5) yes
N1 . Ir1 . C35 . 158.90(6) yes
C32 . Ir1 . C35 . 79.80(6) yes
P1 . Ir1 . C36 . 99.39(5) yes
N1 . Ir1 . C36 . 162.52(6) yes
C32 . Ir1 . C36 . 95.97(6) yes
C35 . Ir1 . C36 . 38.31(7) yes
P1 . Ir1 . C39 . 179.19(4) yes
N1 . Ir1 . C39 . 94.07(5) yes
C32 . Ir1 . C39 . 36.38(6) yes
C35 . Ir1 . C39 . 87.87(6) yes
C36 . Ir1 . C39 . 80.76(6) yes
Ir1 . P1 . O1 . 109.50(4) yes
Ir1 . P1 . C10 . 119.88(6) yes
O1 . P1 . C10 . 102.24(8) yes
Ir1 . P1 . C16 . 118.30(5) yes
O1 . P1 . C16 . 102.23(7) yes
C10 . P1 . C16 . 102.24(7) yes
Ir1 . N1 . C1 . 126.31(11) yes
Ir1 . N1 . C9 . 116.92(10) yes
C1 . N1 . C9 . 116.76(14) yes
P1 . O1 . C8 . 117.23(9) yes
N1 . C1 . C2 . 120.72(16) yes
N1 . C1 . C22 . 118.38(14) yes
C2 . C1 . C22 . 120.77(15) yes
C1 . C2 . C3 . 122.00(17) yes
C1 . C2 . H21 . 117.0 no
C3 . C2 . H21 . 120.9 no
C2 . C3 . C4 . 121.5(2) yes
C2 . C3 . C5 . 116.43(16) yes
C4 . C3 . C5 . 121.9(2) yes
C3 . C4 . H42 . 110.5 no
C3 . C4 . H41 . 110.2 no
H42 . C4 . H41 . 108.9 no
C3 . C4 . H43 . 109.4 no
H42 . C4 . H43 . 109.6 no
H41 . C4 . H43 . 108.2 no
C3 . C5 . C6 . 130.53(17) yes
C3 . C5 . C9 . 118.97(17) yes
C6 . C5 . C9 . 110.36(17) yes
C5 . C6 . C7 . 104.40(15) yes
C5 . C6 . H62 . 110.0 no
C7 . C6 . H62 . 111.5 no
C5 . C6 . H61 . 112.1 no
C7 . C6 . H61 . 111.8 no
H62 . C6 . H61 . 107.2 no
C6 . C7 . C8 . 107.76(16) yes
C6 . C7 . H71 . 111.2 no
C8 . C7 . H71 . 111.0 no
C6 . C7 . H72 . 109.9 no
C8 . C7 . H72 . 108.7 no
H71 . C7 . H72 . 108.3 no
C7 . C8 . O1 . 110.36(13) yes
C7 . C8 . C9 . 103.68(15) yes
O1 . C8 . C9 . 107.92(12) yes
C7 . C8 . H81 . 112.7 no
O1 . C8 . H81 . 110.2 no
C9 . C8 . H81 . 111.7 no
C8 . C9 . C5 . 112.63(14) yes
C8 . C9 . N1 . 122.05(13) yes
C5 . C9 . N1 . 124.91(16) yes
P1 . C10 . C11 . 121.06(16) yes
P1 . C10 . C15 . 119.72(14) yes
C11 . C10 . C15 . 119.15(19) yes
C10 . C11 . C12 . 119.4(3) yes
C10 . C11 . H111 . 119.4 no
C12 . C11 . H111 . 121.2 no
C11 . C12 . C13 . 121.1(2) yes
C11 . C12 . H121 . 117.9 no
C13 . C12 . H121 . 121.0 no
C12 . C13 . C14 . 120.0(2) yes
C12 . C13 . H131 . 119.4 no
C14 . C13 . H131 . 120.6 no
C13 . C14 . C15 . 120.0(3) yes
C13 . C14 . H141 . 120.1 no
C15 . C14 . H141 . 119.8 no
C10 . C15 . C14 . 120.4(2) yes
C10 . C15 . H151 . 119.7 no
C14 . C15 . H151 . 119.9 no
P1 . C16 . C17 . 122.29(12) yes
P1 . C16 . C21 . 118.45(12) yes
C17 . C16 . C21 . 119.05(14) yes
C16 . C17 . C18 . 119.81(17) yes
C16 . C17 . H171 . 119.8 no
C18 . C17 . H171 . 120.4 no
C17 . C18 . C19 . 120.54(19) yes
C17 . C18 . H181 . 119.3 no
C19 . C18 . H181 . 120.2 no
C18 . C19 . C20 . 120.19(17) yes
C18 . C19 . H191 . 120.6 no
C20 . C19 . H191 . 119.2 no
C19 . C20 . C21 . 119.66(18) yes
C19 . C20 . H201 . 120.7 no
C21 . C20 . H201 . 119.6 no
C16 . C21 . C20 . 120.64(17) yes
C16 . C21 . H211 . 120.5 no
C20 . C21 . H211 . 118.8 no
C1 . C22 . C23 . 120.17(13) yes
C1 . C22 . C31 . 120.11(16) yes
C23 . C22 . C31 . 119.72(17) yes
C22 . C23 . C24 . 120.99(14) yes
C22 . C23 . H231 . 121.1 no
C24 . C23 . H231 . 117.9 no
C23 . C24 . C25 . 122.20(15) yes
C23 . C24 . C29 . 119.07(17) yes
C25 . C24 . C29 . 118.72(17) yes
C24 . C25 . C26 . 120.86(19) yes
C24 . C25 . H251 . 118.9 no
C26 . C25 . H251 . 120.2 no
C25 . C26 . C27 . 120.0(2) yes
C25 . C26 . H261 . 120.6 no
C27 . C26 . H261 . 119.4 no
C26 . C27 . C28 . 120.9(2) yes
C26 . C27 . H271 . 119.1 no
C28 . C27 . H271 . 120.0 no
C27 . C28 . C29 . 120.4(2) yes
C27 . C28 . H281 . 120.2 no
C29 . C28 . H281 . 119.3 no
C24 . C29 . C28 . 119.1(2) yes
C24 . C29 . C30 . 118.52(17) yes
C28 . C29 . C30 . 122.37(18) yes
C29 . C30 . C31 . 121.37(16) yes
C29 . C30 . H301 . 118.5 no
C31 . C30 . H301 . 120.1 no
C22 . C31 . C30 . 120.30(19) yes
C22 . C31 . H311 . 118.9 no
C30 . C31 . H311 . 120.8 no
Ir1 . C32 . C33 . 109.89(11) yes
Ir1 . C32 . C39 . 73.61(8) yes
C33 . C32 . C39 . 125.81(16) yes
Ir1 . C32 . H321 . 106.7 no
C33 . C32 . H321 . 114.4 no
C39 . C32 . H321 . 115.7 no
C32 . C33 . C34 . 113.01(14) yes
C32 . C33 . H331 . 109.8 no
C34 . C33 . H331 . 108.8 no
C32 . C33 . H332 . 107.5 no
C34 . C33 . H332 . 109.2 no
H331 . C33 . H332 . 108.3 no
C33 . C34 . C35 . 112.19(15) yes
C33 . C34 . H342 . 110.5 no
C35 . C34 . H342 . 109.7 no
C33 . C34 . H341 . 108.8 no
C35 . C34 . H341 . 108.3 no
H342 . C34 . H341 . 107.1 no
C34 . C35 . Ir1 . 114.15(12) yes
C34 . C35 . C36 . 123.50(17) yes
Ir1 . C35 . C36 . 69.80(10) yes
C34 . C35 . H351 . 114.2 no
Ir1 . C35 . H351 . 109.8 no
C36 . C35 . H351 . 116.2 no
Ir1 . C36 . C35 . 71.89(9) yes
Ir1 . C36 . C37 . 110.26(13) yes
C35 . C36 . C37 . 125.13(16) yes
Ir1 . C36 . H361 . 111.1 no
C35 . C36 . H361 . 114.4 no
C37 . C36 . H361 . 114.8 no
C36 . C37 . C38 . 114.08(14) yes
C36 . C37 . H371 . 108.7 no
C38 . C37 . H371 . 108.8 no
C36 . C37 . H372 . 108.2 no
C38 . C37 . H372 . 109.0 no
H371 . C37 . H372 . 108.0 no
C37 . C38 . C39 . 112.89(14) yes
C37 . C38 . H382 . 108.6 no
C39 . C38 . H382 . 108.0 no
C37 . C38 . H381 . 108.9 no
C39 . C38 . H381 . 109.3 no
H382 . C38 . H381 . 109.0 no
C38 . C39 . Ir1 . 110.87(11) yes
C38 . C39 . C32 . 124.16(16) yes
Ir1 . C39 . C32 . 70.00(8) yes
C38 . C39 . H391 . 116.2 no
Ir1 . C39 . H391 . 108.5 no
C32 . C39 . H391 . 115.5 no
C40 . B1 . C50 . 102.61(10) yes
C40 . B1 . C60 . 113.08(10) yes
C50 . B1 . C60 . 111.56(11) yes
C40 . B1 . C70 . 113.82(11) yes
C50 . B1 . C70 . 112.00(10) yes
C60 . B1 . C70 . 104.05(10) yes
B1 . C40 . C41 . 122.91(11) yes
B1 . C40 . C45 . 120.46(12) yes
C41 . C40 . C45 . 115.91(12) yes
C40 . C41 . C42 . 121.93(13) yes
C40 . C41 . H411 . 118.9 no
C42 . C41 . H411 . 119.2 no
C41 . C42 . C43 . 121.10(15) yes
C41 . C42 . C46 . 120.52(14) yes
C43 . C42 . C46 . 118.38(14) yes
C42 . C43 . C44 . 117.81(13) yes
C42 . C43 . H431 . 120.6 no
C44 . C43 . H431 . 121.6 no
C43 . C44 . C45 . 121.17(14) yes
C43 . C44 . C47 . 119.85(14) yes
C45 . C44 . C47 . 118.99(16) yes
C40 . C45 . C44 . 122.07(14) yes
C40 . C45 . H451 . 119.2 no
C44 . C45 . H451 . 118.7 no
C42 . C46 . F1 . 112.59(18) yes
C42 . C46 . F2 . 114.12(16) yes
F1 . C46 . F2 . 104.2(2) yes
C42 . C46 . F3 . 112.6(2) yes
F1 . C46 . F3 . 105.6(2) yes
F2 . C46 . F3 . 107.1(2) yes
C44 . C47 . F4 . 110.0(3) yes
C44 . C47 . F5 . 111.0(3) yes
F4 . C47 . F5 . 110.7(4) yes
C44 . C47 . F6 . 111.2(3) yes
F4 . C47 . F6 . 104.7(4) yes
F5 . C47 . F6 . 109.1(4) yes
C44 . C47 . F41 . 115.6(3) yes
C44 . C47 . F51 . 114.7(3) yes
F41 . C47 . F51 . 103.3(4) yes
C44 . C47 . F61 . 113.1(4) yes
F41 . C47 . F61 . 107.9(5) yes
F51 . C47 . F61 . 100.9(4) yes
B1 . C50 . C51 . 121.90(11) yes
B1 . C50 . C55 . 121.52(11) yes
C51 . C50 . C55 . 116.28(11) yes
C50 . C51 . C52 . 121.96(12) yes
C50 . C51 . H511 . 119.7 no
C52 . C51 . H511 . 118.3 no
C51 . C52 . C53 . 120.79(12) yes
C51 . C52 . C56 . 120.46(13) yes
C53 . C52 . C56 . 118.75(13) yes
C52 . C53 . C54 . 118.13(12) yes
C52 . C53 . H531 . 121.9 no
C54 . C53 . H531 . 120.0 no
C53 . C54 . C55 . 121.02(13) yes
C53 . C54 . C57 . 118.68(13) yes
C55 . C54 . C57 . 120.25(13) yes
C50 . C55 . C54 . 121.75(12) yes
C50 . C55 . H551 . 119.0 no
C54 . C55 . H551 . 119.3 no
C52 . C56 . F7 . 113.36(13) yes
C52 . C56 . F8 . 111.68(14) yes
F7 . C56 . F8 . 105.62(15) yes
C52 . C56 . F9 . 112.93(14) yes
F7 . C56 . F9 . 107.08(16) yes
F8 . C56 . F9 . 105.59(14) yes
C54 . C57 . F10 . 112.11(15) yes
C54 . C57 . F11 . 112.90(15) yes
F10 . C57 . F11 . 105.54(19) yes
C54 . C57 . F12 . 113.54(15) yes
F10 . C57 . F12 . 107.6(2) yes
F11 . C57 . F12 . 104.49(18) yes
B1 . C60 . C61 . 120.37(11) yes
B1 . C60 . C65 . 123.32(12) yes
C61 . C60 . C65 . 115.92(12) yes
C60 . C61 . C62 . 122.25(12) yes
C60 . C61 . H611 . 120.0 no
C62 . C61 . H611 . 117.7 no
C61 . C62 . C63 . 120.76(14) yes
C61 . C62 . C66 . 119.46(13) yes
C63 . C62 . C66 . 119.78(14) yes
C62 . C63 . C64 . 117.90(13) yes
C62 . C63 . H631 . 121.0 no
C64 . C63 . H631 . 121.1 no
C63 . C64 . C65 . 121.24(13) yes
C63 . C64 . C67 . 119.30(15) yes
C65 . C64 . C67 . 119.39(16) yes
C60 . C65 . C64 . 121.90(14) yes
C60 . C65 . H651 . 119.5 no
C64 . C65 . H651 . 118.6 no
C62 . C66 . F13 . 113.21(15) yes
C62 . C66 . F14 . 113.23(15) yes
F13 . C66 . F14 . 105.58(19) yes
C62 . C66 . F15 . 112.94(17) yes
F13 . C66 . F15 . 103.3(2) yes
F14 . C66 . F15 . 107.79(19) yes
C64 . C67 . F16 . 112.6(3) yes
C64 . C67 . F17 . 113.7(2) yes
F16 . C67 . F17 . 111.5(4) yes
C64 . C67 . F18 . 111.4(2) yes
F16 . C67 . F18 . 103.3(3) yes
F17 . C67 . F18 . 103.5(3) yes
C64 . C67 . F161 . 115.5(4) yes
C64 . C67 . F171 . 108.9(3) yes
F161 . C67 . F171 . 102.1(5) yes
C64 . C67 . F181 . 115.2(3) yes
F161 . C67 . F181 . 107.2(5) yes
F171 . C67 . F181 . 106.7(5) yes
B1 . C70 . C71 . 120.41(11) yes
B1 . C70 . C75 . 123.52(11) yes
C71 . C70 . C75 . 115.86(12) yes
C70 . C71 . C72 . 121.98(12) yes
C70 . C71 . H711 . 118.9 no
C72 . C71 . H711 . 119.1 no
C71 . C72 . C73 . 121.20(12) yes
C71 . C72 . C76 . 120.74(13) yes
C73 . C72 . C76 . 118.02(13) yes
C72 . C73 . C74 . 117.88(13) yes
C72 . C73 . H731 . 121.3 no
C74 . C73 . H731 . 120.8 no
C73 . C74 . C75 . 121.04(13) yes
C73 . C74 . C77 . 119.54(14) yes
C75 . C74 . C77 . 119.41(13) yes
C74 . C75 . C70 . 122.03(12) yes
C74 . C75 . H751 . 119.3 no
C70 . C75 . H751 . 118.6 no
C72 . C76 . F19 . 113.46(14) yes
C72 . C76 . F20 . 112.70(14) yes
F19 . C76 . F20 . 107.96(16) yes
C72 . C76 . F21 . 112.23(14) yes
F19 . C76 . F21 . 105.29(16) yes
F20 . C76 . F21 . 104.53(15) yes
C74 . C77 . F22 . 113.63(16) yes
C74 . C77 . F23 . 112.95(14) yes
F22 . C77 . F23 . 106.7(2) yes
C74 . C77 . F24 . 112.68(16) yes
F22 . C77 . F24 . 106.0(2) yes
F23 . C77 . F24 . 104.09(17) 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
C35 . H351 . C10 . 134 0.99 2.57 3.329(3) yes
C39 . H391 . C22 . 128 0.98 2.59 3.281(3) yes

#===END

data_7e
_database_code_depnum_ccdc_archive 'CCDC 768974'
#TrackingRef 'chemsci.txt'

_cell_length_a                   13.5137(6)
_cell_length_b                   19.4816(9)
_cell_length_c                   27.1434(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7146.0(5)

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x+1/2,-y,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'
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'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 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'
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            4

# Given Formula = C66 H62 B1 Cl1 F24 Ir1 N1 O1 P1
# Dc = 1.50 Fooo = 3316.40 Mu = 20.31 M = 1610.63
# Found Formula = C68.95 H68.70 B1 Cl1.10 F24 Ir1 N1 O1 P1
# Dc = 1.54 FOOO = 3316.40 Mu = 20.37 M = 1656.36

_chemical_formula_sum            'C68.95 H68.70 B1 Cl1.10 F24 Ir1 N1 O1 P1'
_chemical_formula_moiety         
'C34 H50 Ir N O P, C32 H12 B F24, 0.4(C6 H14), 0.55(C H2 Cl2)'
_chemical_compound_source        ?
_chemical_formula_weight         1656.36

_cell_measurement_reflns_used    9458
_cell_measurement_theta_min      3
_cell_measurement_theta_max      31
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.11
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_max          0.31

_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             3316.402
_exptl_absorpt_coefficient_mu    2.037

# Sheldrick geometric approximatio 0.71 0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.80
_diffrn_measurement_device       'Bruker Kappa Apex2'
_diffrn_measurement_device_type  Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       '\f & \w scans'

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_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      123
_diffrn_reflns_number            121195
_reflns_number_total             21519
_diffrn_reflns_av_R_equivalents  0.031
# Number of reflections with Friedels Law is 11775
# Number of reflections without Friedels Law is 21519
# Theoretical number of reflections is about 10907

_diffrn_reflns_theta_min         1.683
_diffrn_reflns_theta_max         30.507
_diffrn_measured_fraction_theta_max 0.996

_diffrn_reflns_theta_full        30.507
_diffrn_measured_fraction_theta_full 0.996

_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_reflns_limit_h_min              -18
_reflns_limit_h_max              18
_reflns_limit_k_min              0
_reflns_limit_k_max              27
_reflns_limit_l_min              0
_reflns_limit_l_max              38

_oxford_diffrn_Wilson_B_factor   1.58
_oxford_diffrn_Wilson_scale      284.90

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -1.51
_refine_diff_density_max         1.75

# 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         18688
_refine_ls_number_restraints     156
_refine_ls_number_parameters     993
_oxford_refine_ls_R_factor_ref   0.0255
_refine_ls_wR_factor_ref         0.0279
_refine_ls_goodness_of_fit_ref   1.1252
_refine_ls_shift/su_max          0.021993

# The values computed from all data
_oxford_reflns_number_all        21473
_refine_ls_R_factor_all          0.0314
_refine_ls_wR_factor_all         0.0343

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0\s(I)
_reflns_number_gt                19266
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_gt          0.0285

# The Flack parameter was determined before Friedel pairs were merged
_refine_ls_abs_structure_Flack   0.003(3)
_refine_ls_abs_structure_details 'Flack (1983), 9744 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 ad

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.195 0.148 0.873E-01
;
# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M.C.,
Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Flack, H. D. (1983). Acta Cryst. A39, 876-881.

Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276,
edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326.
New York: Academic Press.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Watkin D.J. (1994).
Acta Cryst, A50, 411-437.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.

Bruker Analytical X-ray Systems, Inc., 2006. <i>Apex2</i>,
Version 2 User Manual, M86-E01078, Madison, WI.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached 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

# start Validation Reply Form
_vrf_PLAT413_1                   
;
PROBLEM: Short Inter XH3 .. XHn H332 .. H732 .. 1.69 Ang.
RESPONSE: Positions involved are partially occupied.
;
_vrf_PLAT432_1                   
;
PROBLEM: Short Inter X...Y Contact F124 .. C73 .. 2.58 Ang.
RESPONSE: Positions involved are partially occupied.
;
# end Validation Reply Form

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Ir1 Ir 0.729596(6) 0.504860(4) 0.578330(3) 0.0204 1.0000 Uani . . . . . . .
N1 N 0.68947(14) 0.51081(11) 0.65526(6) 0.0217 1.0000 Uani . . . . . . .
O1 O 0.51689(14) 0.43376(11) 0.60434(7) 0.0297 1.0000 Uani . . . . . . .
P1 P 0.61092(4) 0.41587(3) 0.56841(2) 0.0228 1.0000 Uani . . . . . . .
C1 C 0.75175(14) 0.50695(13) 0.69513(8) 0.0232 1.0000 Uani . . . . . . .
C2 C 0.71545(17) 0.48891(15) 0.74160(8) 0.0292 1.0000 Uani . . . . . . .
C3 C 0.61644(19) 0.47693(15) 0.75119(9) 0.0298 1.0000 Uani . . . . . . .
C4 C 0.55333(18) 0.48713(16) 0.71166(9) 0.0302 1.0000 Uani . . . . . . .
C5 C 0.59241(15) 0.50321(17) 0.66580(8) 0.0258 1.0000 Uani . . . . . . .
C6 C 0.5798(2) 0.4538(2) 0.80072(11) 0.0396 1.0000 Uani . . . . . . .
C7 C 0.4429(2) 0.4775(2) 0.70827(10) 0.0401 1.0000 Uani . . . . . . .
C8 C 0.41735(17) 0.5062(2) 0.65674(10) 0.0403 1.0000 Uani . . . . . . .
C9 C 0.51325(15) 0.5013(2) 0.62680(8) 0.0299 1.0000 Uani . . . . . . .
C10 C 0.85866(18) 0.52754(13) 0.69377(8) 0.0234 1.0000 Uani . . . . . . .
C11 C 0.93372(18) 0.48134(13) 0.68092(10) 0.0262 1.0000 Uani . . . . . . .
C12 C 1.03267(16) 0.50215(18) 0.68590(9) 0.0300 1.0000 Uani . . . . . . .
C13 C 1.0576(2) 0.56672(17) 0.70361(10) 0.0327 1.0000 Uani . . . . . . .
C14 C 0.9814(2) 0.61166(16) 0.71558(10) 0.0329 1.0000 Uani . . . . . . .
C15 C 0.88182(19) 0.59323(15) 0.71148(9) 0.0284 1.0000 Uani . . . . . . .
C16 C 0.9108(2) 0.41042(15) 0.66252(14) 0.0388 1.0000 Uani . . . . . . .
C17 C 1.1643(2) 0.5865(2) 0.71114(13) 0.0480 1.0000 Uani . . . . . . .
C18 C 0.8027(3) 0.64424(17) 0.72545(14) 0.0442 1.0000 Uani . . . . . . .
C19 C 0.5396(2) 0.40902(16) 0.50903(9) 0.0292 1.0000 Uani . . . . . . .
C20 C 0.5104(2) 0.48237(18) 0.49499(11) 0.0383 1.0000 Uani . . . . . . .
C21 C 0.4411(2) 0.3694(2) 0.51456(12) 0.0407 1.0000 Uani . . . . . . .
C22 C 0.6012(2) 0.37329(17) 0.46867(10) 0.0350 1.0000 Uani . . . . . . .
C23 C 0.6469(2) 0.32904(14) 0.59141(10) 0.0296 1.0000 Uani . . . . . . .
C24 C 0.5687(3) 0.27252(17) 0.58327(15) 0.0467 1.0000 Uani . . . . . . .
C25 C 0.7441(2) 0.30705(15) 0.56709(11) 0.0356 1.0000 Uani . . . . . . .
C26 C 0.6614(2) 0.33578(16) 0.64786(10) 0.0356 1.0000 Uani . . . . . . .
C27 C 0.7477(2) 0.61530(13) 0.57120(11) 0.0384 1.0000 Uani . . . . . . .
C28 C 0.8396(2) 0.58940(14) 0.58657(10) 0.0319 1.0000 Uani . . . . . . .
C29 C 0.9297(2) 0.57881(18) 0.55432(12) 0.0394 1.0000 Uani . . . . . . .
C30 C 0.9341(2) 0.5060(2) 0.53363(12) 0.0428 1.0000 Uani . . . . . . .
C31 C 0.8329(2) 0.47745(15) 0.52240(11) 0.0362 1.0000 Uani . . . . . . .
C32 C 0.7560(2) 0.51344(16) 0.49961(9) 0.0350 1.0000 Uani . . . . . . .
C33 C 0.7617(3) 0.58715(19) 0.48110(11) 0.0447 1.0000 Uani . . . . . . .
C34 C 0.7244(3) 0.63790(18) 0.51946(13) 0.0489 1.0000 Uani . . . . . . .
B1 B 0.29965(19) 0.52800(13) 0.88420(10) 0.0200 1.0000 Uani . . . . . . .
C35 C 0.38766(17) 0.57756(12) 0.86246(9) 0.0201 1.0000 Uani . . . . . . .
C36 C 0.38073(18) 0.60847(13) 0.81560(9) 0.0242 1.0000 Uani . . . . . . .
C37 C 0.4587(2) 0.64534(14) 0.79528(9) 0.0268 1.0000 Uani . . . . . . .
C38 C 0.54785(18) 0.65342(14) 0.82003(9) 0.0266 1.0000 Uani . . . . . . .
C39 C 0.55679(18) 0.62265(14) 0.86580(9) 0.0258 1.0000 Uani . . . . . . .
C40 C 0.47883(18) 0.58558(13) 0.88637(9) 0.0234 1.0000 Uani . . . . . . .
C41 C 0.4505(2) 0.67835(17) 0.74517(10) 0.0340 1.0000 Uani . . . . . . .
C42 C 0.6518(2) 0.62829(19) 0.89405(11) 0.0371 1.0000 Uani . . . . . . .
C43 C 0.29937(17) 0.52625(12) 0.94487(9) 0.0222 1.0000 Uani . . . . . . .
C44 C 0.32267(18) 0.58406(14) 0.97319(9) 0.0248 1.0000 Uani . . . . . . .
C45 C 0.32150(19) 0.58274(15) 1.02467(9) 0.0281 1.0000 Uani . . . . . . .
C46 C 0.2972(2) 0.52336(15) 1.05003(9) 0.0319 1.0000 Uani . . . . . . .
C47 C 0.2712(2) 0.46614(14) 1.02255(9) 0.0300 1.0000 Uani . . . . . . .
C48 C 0.2713(2) 0.46748(13) 0.97140(9) 0.0262 1.0000 Uani . . . . . . .
C49 C 0.3497(3) 0.64690(18) 1.05203(11) 0.0395 1.0000 Uani . . . . . . .
C50 C 0.2430(3) 0.40074(16) 1.04865(11) 0.0424 1.0000 Uani . . . . . . .
C51 C 0.18815(18) 0.55355(12) 0.86816(8) 0.0209 1.0000 Uani . . . . . . .
C52 C 0.16358(19) 0.62235(14) 0.85996(9) 0.0257 1.0000 Uani . . . . . . .
C53 C 0.0675(2) 0.64255(15) 0.84744(9) 0.0296 1.0000 Uani . . . . . . .
C54 C -0.0077(2) 0.59547(17) 0.84298(10) 0.0330 1.0000 Uani . . . . . . .
C55 C 0.01406(18) 0.52673(15) 0.85233(9) 0.0273 1.0000 Uani . . . . . . .
C56 C 0.10987(15) 0.50636(14) 0.86487(7) 0.0231 1.0000 Uani . . . . . . .
C57 C 0.0466(3) 0.71731(18) 0.83978(13) 0.0420 1.0000 Uani . . . . . . .
C58 C -0.0640(2) 0.47322(19) 0.84830(11) 0.0390 1.0000 Uani . . . . . . .
C59 C 0.32305(17) 0.45147(12) 0.86110(9) 0.0212 1.0000 Uani . . . . . . .
C60 C 0.28289(18) 0.43005(12) 0.81618(9) 0.0232 1.0000 Uani . . . . . . .
C61 C 0.3019(2) 0.36530(13) 0.79620(10) 0.0274 1.0000 Uani . . . . . . .
C62 C 0.3629(2) 0.31889(14) 0.82106(11) 0.0318 1.0000 Uani . . . . . . .
C63 C 0.40473(19) 0.33992(12) 0.86504(9) 0.0295 1.0000 Uani D . . . . . .
C64 C 0.38679(19) 0.40436(13) 0.88452(10) 0.0260 1.0000 Uani . . . . . . .
C65 C 0.2499(2) 0.34388(15) 0.74964(11) 0.0364 1.0000 Uani . . . . . . .
C66 C 0.47015(16) 0.29313(9) 0.89105(7) 0.0573 1.0000 Uani D U . . . . .
F1 F 0.36707(16) 0.66171(13) 0.72156(7) 0.0537 1.0000 Uani . . . . . . .
F2 F 0.52571(17) 0.65983(12) 0.71550(7) 0.0485 1.0000 Uani . . . . . . .
F3 F 0.45546(16) 0.74706(10) 0.74811(7) 0.0453 1.0000 Uani . . . . . . .
F4 F 0.68942(16) 0.56607(13) 0.90423(9) 0.0545 1.0000 Uani . . . . . . .
F5 F 0.72173(17) 0.66217(18) 0.86990(10) 0.0763 1.0000 Uani . . . . . . .
F6 F 0.64005(16) 0.65813(13) 0.93754(8) 0.0542 1.0000 Uani . . . . . . .
F7 F 0.4414(2) 0.66750(16) 1.04044(11) 0.0725 1.0000 Uani . . . . . . .
F8 F 0.3484(3) 0.63902(14) 1.10074(8) 0.0709 1.0000 Uani . . . . . . .
F9 F 0.2917(2) 0.69953(11) 1.04090(9) 0.0602 1.0000 Uani . . . . . . .
F10 F 0.2834(3) 0.39612(16) 1.09298(9) 0.0879 1.0000 Uani . . . . . . .
F11 F 0.1465(2) 0.39620(15) 1.05639(13) 0.0830 1.0000 Uani . . . . . . .
F12 F 0.2690(3) 0.34537(11) 1.02472(9) 0.0809 1.0000 Uani . . . . . . .
F13 F 0.1153(3) 0.74746(15) 0.81259(14) 0.0949 1.0000 Uani . . . . . . .
F14 F 0.0446(2) 0.75144(12) 0.88200(9) 0.0616 1.0000 Uani . . . . . . .
F15 F -0.0400(2) 0.72877(15) 0.81822(13) 0.0833 1.0000 Uani . . . . . . .
F16 F -0.05974(18) 0.42767(15) 0.88462(9) 0.0651 1.0000 Uani . . . . . . .
F17 F -0.15596(13) 0.49938(18) 0.84963(9) 0.0644 1.0000 Uani . . . . . . .
F18 F -0.05926(18) 0.43914(13) 0.80581(9) 0.0554 1.0000 Uani . . . . . . .
F19 F 0.15844(18) 0.32047(13) 0.75828(9) 0.0560 1.0000 Uani . . . . . . .
F20 F 0.24003(16) 0.39602(9) 0.71763(7) 0.0410 1.0000 Uani . . . . . . .
F21 F 0.29774(19) 0.29342(12) 0.72613(9) 0.0575 1.0000 Uani . . . . . . .
F22 F 0.5249(4) 0.31975(16) 0.92626(19) 0.0677 0.459(5) Uani D U P . . . .
F23 F 0.5369(4) 0.2613(3) 0.86448(12) 0.0815 0.459(5) Uani D U P . . . .
F24 F 0.4281(3) 0.2416(2) 0.9141(2) 0.0943 0.459(5) Uani D U P . . . .
F122 F 0.4588(4) 0.22731(12) 0.88183(17) 0.0668 0.541(5) Uani D U P . . . .
F123 F 0.4657(4) 0.2941(2) 0.93931(10) 0.0816 0.541(5) Uani D U P . . . .
F124 F 0.5654(2) 0.3010(2) 0.8835(2) 0.0937 0.541(5) Uani D U P . . . .
Cl1 Cl -0.1569(3) 0.79165(19) 0.6114(2) 0.1049 0.4000 Uani D U . . . . .
Cl2 Cl -0.0067(4) 0.7689(3) 0.5400(2) 0.1111 0.4000 Uani D U . . . . .
C67 C -0.0406(6) 0.7612(9) 0.6003(2) 0.1017 0.4000 Uani D U . . . . .
Cl3 Cl 0.2102(6) 0.8018(4) 0.7154(3) 0.0692 0.1500 Uani D U . . . . .
Cl4 Cl 0.2200(7) 0.7633(4) 0.6183(3) 0.0682 0.1500 Uani D U . . . . .
C74 C 0.1421(9) 0.7707(16) 0.6674(5) 0.0736 0.1500 Uani D U . . . . .
C68 C -0.1292(8) 0.8112(6) 0.5881(5) 0.0662 0.4000 Uani D U . . . . .
C69 C -0.0529(5) 0.7614(5) 0.5706(4) 0.0640 0.4000 Uani D U . . . . .
C70 C 0.0531(5) 0.7680(5) 0.5856(3) 0.0637 0.4000 Uani D U . . . . .
C71 C 0.0830(5) 0.7717(5) 0.6385(3) 0.0615 0.4000 Uani D U . . . . .
C72 C 0.1891(6) 0.7870(6) 0.6493(4) 0.0707 0.4000 Uani D U . . . . .
C73 C 0.2460(9) 0.8132(8) 0.6061(5) 0.0864 0.4000 Uani D U . . . . .
H21 H 0.7612 0.4840 0.7676 0.0363 1.0000 Uiso R . . . . . .
H61 H 0.5278 0.4829 0.8121 0.0600 1.0000 Uiso R . . . . . .
H63 H 0.6309 0.4549 0.8245 0.0596 1.0000 Uiso R . . . . . .
H62 H 0.5541 0.4087 0.7985 0.0598 1.0000 Uiso R . . . . . .
H71 H 0.4083 0.5020 0.7343 0.0501 1.0000 Uiso R . . . . . .
H72 H 0.4280 0.4291 0.7100 0.0501 1.0000 Uiso R . . . . . .
H81 H 0.3948 0.5536 0.6590 0.0493 1.0000 Uiso R . . . . . .
H82 H 0.3658 0.4801 0.6407 0.0489 1.0000 Uiso R . . . . . .
H91 H 0.5181 0.5374 0.6023 0.0363 1.0000 Uiso R . . . . . .
H121 H 1.0835 0.4717 0.6768 0.0381 1.0000 Uiso R . . . . . .
H141 H 0.9974 0.6558 0.7260 0.0400 1.0000 Uiso R . . . . . .
H161 H 0.9726 0.3879 0.6540 0.0612 1.0000 Uiso R . . . . . .
H163 H 0.8774 0.3857 0.6882 0.0610 1.0000 Uiso R . . . . . .
H162 H 0.8687 0.4146 0.6337 0.0611 1.0000 Uiso R . . . . . .
H171 H 1.1772 0.6293 0.6958 0.0752 1.0000 Uiso R . . . . . .
H172 H 1.1789 0.5898 0.7457 0.0748 1.0000 Uiso R . . . . . .
H173 H 1.2069 0.5523 0.6968 0.0751 1.0000 Uiso R . . . . . .
H182 H 0.8334 0.6868 0.7343 0.0654 1.0000 Uiso R . . . . . .
H181 H 0.7663 0.6267 0.7529 0.0651 1.0000 Uiso R . . . . . .
H183 H 0.7594 0.6500 0.6978 0.0652 1.0000 Uiso R . . . . . .
H202 H 0.4779 0.4808 0.4635 0.0599 1.0000 Uiso R . . . . . .
H201 H 0.4656 0.4980 0.5199 0.0599 1.0000 Uiso R . . . . . .
H203 H 0.5686 0.5108 0.4933 0.0598 1.0000 Uiso R . . . . . .
H211 H 0.3987 0.3832 0.4879 0.0628 1.0000 Uiso R . . . . . .
H213 H 0.4112 0.3814 0.5454 0.0630 1.0000 Uiso R . . . . . .
H212 H 0.4530 0.3213 0.5137 0.0629 1.0000 Uiso R . . . . . .
H221 H 0.5686 0.3809 0.4373 0.0549 1.0000 Uiso R . . . . . .
H223 H 0.6658 0.3929 0.4663 0.0551 1.0000 Uiso R . . . . . .
H222 H 0.6064 0.3253 0.4758 0.0550 1.0000 Uiso R . . . . . .
H241 H 0.5917 0.2313 0.6008 0.0659 1.0000 Uiso R . . . . . .
H242 H 0.5040 0.2869 0.5968 0.0661 1.0000 Uiso R . . . . . .
H243 H 0.5641 0.2620 0.5480 0.0663 1.0000 Uiso R . . . . . .
H251 H 0.7652 0.2655 0.5818 0.0556 1.0000 Uiso R . . . . . .
H253 H 0.7936 0.3411 0.5733 0.0556 1.0000 Uiso R . . . . . .
H252 H 0.7364 0.3006 0.5324 0.0560 1.0000 Uiso R . . . . . .
H261 H 0.6964 0.2963 0.6596 0.0538 1.0000 Uiso R . . . . . .
H263 H 0.6996 0.3756 0.6552 0.0540 1.0000 Uiso R . . . . . .
H262 H 0.5985 0.3382 0.6633 0.0540 1.0000 Uiso R . . . . . .
H271 H 0.7125 0.6403 0.5967 0.0472 1.0000 Uiso R . . . . . .
H281 H 0.8557 0.5992 0.6209 0.0402 1.0000 Uiso R . . . . . .
H292 H 0.9888 0.5850 0.5746 0.0469 1.0000 Uiso R . . . . . .
H291 H 0.9290 0.6111 0.5275 0.0467 1.0000 Uiso R . . . . . .
H301 H 0.9661 0.4758 0.5576 0.0532 1.0000 Uiso R . . . . . .
H302 H 0.9730 0.5088 0.5029 0.0530 1.0000 Uiso R . . . . . .
H311 H 0.8316 0.4285 0.5148 0.0440 1.0000 Uiso R . . . . . .
H321 H 0.7098 0.4854 0.4806 0.0430 1.0000 Uiso R . . . . . .
H331 H 0.8282 0.5984 0.4716 0.0551 1.0000 Uiso R . . . . . .
H332 H 0.7189 0.5894 0.4529 0.0549 1.0000 Uiso R . . . . . .
H342 H 0.7509 0.6834 0.5137 0.0598 1.0000 Uiso R . . . . . .
H341 H 0.6539 0.6402 0.5168 0.0602 1.0000 Uiso R . . . . . .
H361 H 0.3226 0.6028 0.7973 0.0297 1.0000 Uiso R . . . . . .
H381 H 0.5984 0.6790 0.8064 0.0332 1.0000 Uiso R . . . . . .
H401 H 0.4881 0.5635 0.9171 0.0289 1.0000 Uiso R . . . . . .
H441 H 0.3387 0.6250 0.9572 0.0309 1.0000 Uiso R . . . . . .
H461 H 0.2986 0.5224 1.0847 0.0394 1.0000 Uiso R . . . . . .
H481 H 0.2512 0.4285 0.9543 0.0319 1.0000 Uiso R . . . . . .
H521 H 0.2120 0.6554 0.8626 0.0321 1.0000 Uiso R . . . . . .
H541 H -0.0706 0.6093 0.8344 0.0391 1.0000 Uiso R . . . . . .
H561 H 0.1229 0.4613 0.8718 0.0291 1.0000 Uiso R . . . . . .
H601 H 0.2418 0.4610 0.7986 0.0290 1.0000 Uiso R . . . . . .
H621 H 0.3757 0.2758 0.8075 0.0380 1.0000 Uiso R . . . . . .
H641 H 0.4189 0.4183 0.9134 0.0331 1.0000 Uiso R . . . . . .
H671 H 0.0055 0.7854 0.6202 0.1218 0.4000 Uiso R . . . . . .
H672 H -0.0395 0.7139 0.6087 0.1218 0.4000 Uiso R . . . . . .
H681 H -0.1919 0.7992 0.5748 0.0805 0.4000 Uiso R . . . . . .
H682 H -0.1324 0.8101 0.6230 0.0805 0.4000 Uiso R . . . . . .
H683 H -0.1119 0.8561 0.5775 0.0805 0.4000 Uiso R . . . . . .
H691 H -0.0743 0.7173 0.5811 0.0778 0.4000 Uiso R . . . . . .
H692 H -0.0537 0.7633 0.5357 0.0778 0.4000 Uiso R . . . . . .
H701 H 0.0773 0.8087 0.5706 0.0776 0.4000 Uiso R . . . . . .
H702 H 0.0865 0.7294 0.5721 0.0776 0.4000 Uiso R . . . . . .
H711 H 0.0439 0.8063 0.6536 0.0749 0.4000 Uiso R . . . . . .
H712 H 0.0681 0.7285 0.6530 0.0749 0.4000 Uiso R . . . . . .
H721 H 0.1912 0.8205 0.6747 0.0857 0.4000 Uiso R . . . . . .
H722 H 0.2201 0.7461 0.6604 0.0857 0.4000 Uiso R . . . . . .
H731 H 0.3124 0.8219 0.6157 0.1040 0.4000 Uiso R . . . . . .
H732 H 0.2165 0.8545 0.5947 0.1040 0.4000 Uiso R . . . . . .
H733 H 0.2454 0.7801 0.5804 0.1040 0.4000 Uiso R . . . . . .
H741 H 0.0890 0.8010 0.6600 0.0895 0.1500 Uiso R . . . . . .
H742 H 0.1164 0.7269 0.6758 0.0895 0.1500 Uiso R . . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ir1 0.01622(3) 0.02765(4) 0.01742(3) -0.00209(3) 0.00061(3) 0.00036(3)
N1 0.0154(7) 0.0308(10) 0.0189(7) -0.0040(7) -0.0004(6) 0.0016(7)
O1 0.0183(8) 0.0508(11) 0.0200(8) -0.0061(7) 0.0027(6) -0.0065(7)
P1 0.0162(2) 0.0354(3) 0.0168(3) -0.0019(2) -0.00085(19) -0.0028(2)
C1 0.0177(9) 0.0299(10) 0.0219(9) -0.0052(8) -0.0017(6) -0.0017(8)
C2 0.0214(10) 0.0473(14) 0.0189(9) -0.0015(9) -0.0032(7) -0.0030(10)
C3 0.0232(11) 0.0464(14) 0.0199(10) -0.0047(9) 0.0046(8) -0.0032(9)
C4 0.0185(9) 0.0500(16) 0.0222(10) -0.0101(10) 0.0047(8) -0.0039(10)
C5 0.0168(8) 0.0414(13) 0.0194(8) -0.0065(11) -0.0009(7) 0.0021(11)
C6 0.0354(15) 0.063(2) 0.0199(12) -0.0037(12) 0.0074(10) -0.0114(14)
C7 0.0191(11) 0.075(2) 0.0265(12) -0.0124(12) 0.0066(9) -0.0064(12)
C8 0.0158(9) 0.075(2) 0.0299(11) -0.0154(15) 0.0000(8) 0.0045(14)
C9 0.0155(8) 0.0528(15) 0.0215(9) -0.0056(12) -0.0002(7) 0.0000(12)
C10 0.0180(10) 0.0343(11) 0.0179(10) -0.0009(8) -0.0016(8) -0.0021(8)
C11 0.0185(10) 0.0325(13) 0.0275(11) 0.0023(9) -0.0001(8) -0.0004(8)
C12 0.0171(9) 0.0437(13) 0.0292(10) 0.0002(13) -0.0012(7) 0.0004(11)
C13 0.0214(11) 0.0543(16) 0.0224(11) -0.0011(11) -0.0005(9) -0.0101(11)
C14 0.0284(13) 0.0447(15) 0.0255(12) -0.0082(10) -0.0008(10) -0.0127(11)
C15 0.0239(11) 0.0380(13) 0.0232(11) -0.0061(9) -0.0021(9) -0.0030(9)
C16 0.0278(13) 0.0306(13) 0.0581(19) -0.0019(12) 0.0054(13) 0.0008(10)
C17 0.0215(13) 0.083(3) 0.0399(16) -0.0104(16) -0.0016(11) -0.0190(14)
C18 0.0365(15) 0.0416(16) 0.0545(19) -0.0203(14) 0.0026(14) -0.0006(12)
C19 0.0227(11) 0.0476(15) 0.0174(10) -0.0058(9) -0.0038(8) -0.0001(10)
C20 0.0337(14) 0.0536(18) 0.0275(12) -0.0038(11) -0.0113(10) 0.0086(12)
C21 0.0217(13) 0.070(2) 0.0303(14) -0.0061(13) -0.0050(10) -0.0087(13)
C22 0.0315(14) 0.0537(17) 0.0199(11) -0.0089(11) -0.0031(10) 0.0005(12)
C23 0.0296(12) 0.0336(12) 0.0257(11) 0.0021(9) -0.0060(9) -0.0081(10)
C24 0.0503(19) 0.0410(15) 0.0488(19) 0.0061(14) -0.0134(16) -0.0199(13)
C25 0.0336(15) 0.0361(12) 0.0370(14) 0.0013(9) -0.0050(11) 0.0026(10)
C26 0.0389(15) 0.0421(14) 0.0258(12) 0.0057(10) -0.0082(11) -0.0087(12)
C27 0.0521(19) 0.0278(10) 0.0353(14) 0.0032(9) 0.0052(12) 0.0055(10)
C28 0.0401(14) 0.0285(11) 0.0272(13) 0.0024(9) -0.0041(10) -0.0113(10)
C29 0.0266(13) 0.0520(17) 0.0397(16) 0.0126(13) -0.0050(11) -0.0162(12)
C30 0.0258(11) 0.0513(17) 0.0513(16) 0.0095(16) 0.0151(11) 0.0049(13)
C31 0.0410(16) 0.0348(13) 0.0329(13) -0.0053(10) 0.0166(12) -0.0031(11)
C32 0.0357(14) 0.0491(15) 0.0203(9) -0.0048(9) 0.0041(9) -0.0129(11)
C33 0.0457(18) 0.0620(18) 0.0263(12) 0.0124(12) -0.0054(12) -0.0131(16)
C34 0.0514(19) 0.0469(16) 0.0484(18) 0.0201(13) -0.0056(16) 0.0123(16)
B1 0.0166(10) 0.0224(10) 0.0209(11) 0.0024(8) 0.0016(8) 0.0010(8)
C35 0.0184(10) 0.0232(10) 0.0187(10) 0.0007(8) 0.0007(8) 0.0001(8)
C36 0.0227(11) 0.0316(11) 0.0182(10) 0.0036(8) -0.0021(8) -0.0049(8)
C37 0.0240(11) 0.0374(13) 0.0188(10) 0.0076(9) -0.0016(8) -0.0040(9)
C38 0.0184(10) 0.0364(12) 0.0251(11) 0.0042(9) -0.0011(9) -0.0066(9)
C39 0.0180(10) 0.0365(12) 0.0228(11) 0.0032(9) -0.0025(8) -0.0014(9)
C40 0.0189(10) 0.0311(11) 0.0201(10) 0.0030(8) 0.0000(8) 0.0002(8)
C41 0.0283(13) 0.0486(16) 0.0251(12) 0.0119(11) -0.0024(10) -0.0104(11)
C42 0.0187(11) 0.0630(19) 0.0295(13) 0.0076(12) -0.0069(10) -0.0038(12)
C43 0.0164(9) 0.0309(11) 0.0193(10) 0.0031(8) 0.0015(7) 0.0030(7)
C44 0.0198(10) 0.0347(12) 0.0198(10) 0.0008(8) -0.0008(8) 0.0022(9)
C45 0.0223(11) 0.0408(13) 0.0212(11) -0.0044(9) -0.0019(9) 0.0047(10)
C46 0.0280(12) 0.0490(15) 0.0186(10) 0.0054(9) 0.0017(8) 0.0077(10)
C47 0.0261(11) 0.0409(12) 0.0228(11) 0.0102(9) 0.0076(11) 0.0046(12)
C48 0.0227(10) 0.0344(11) 0.0214(10) 0.0051(8) 0.0045(10) 0.0013(11)
C49 0.0430(17) 0.0502(17) 0.0252(13) -0.0059(12) -0.0048(12) 0.0019(13)
C50 0.051(2) 0.0435(14) 0.0331(13) 0.0169(11) 0.0135(13) 0.0102(13)
C51 0.0189(10) 0.0286(11) 0.0152(9) 0.0007(8) 0.0007(8) 0.0008(8)
C52 0.0239(11) 0.0323(12) 0.0208(10) -0.0009(9) 0.0007(8) 0.0055(9)
C53 0.0294(13) 0.0400(14) 0.0194(11) -0.0008(9) -0.0010(9) 0.0131(10)
C54 0.0226(12) 0.0565(17) 0.0200(11) -0.0026(11) -0.0003(9) 0.0125(11)
C55 0.0173(10) 0.0480(14) 0.0168(10) -0.0019(9) 0.0007(8) 0.0008(9)
C56 0.0182(8) 0.0332(11) 0.0179(8) 0.0008(9) 0.0020(6) -0.0019(9)
C57 0.0464(18) 0.0429(16) 0.0367(15) -0.0011(12) -0.0052(13) 0.0234(14)
C58 0.0218(12) 0.067(2) 0.0283(13) -0.0029(12) -0.0021(10) -0.0040(12)
C59 0.0166(10) 0.0238(10) 0.0233(10) 0.0026(8) 0.0064(8) 0.0008(8)
C60 0.0212(11) 0.0252(10) 0.0230(10) -0.0013(8) 0.0047(8) 0.0000(8)
C61 0.0261(11) 0.0271(11) 0.0291(12) -0.0035(9) 0.0025(9) 0.0000(9)
C62 0.0311(13) 0.0256(12) 0.0387(14) -0.0014(10) 0.0034(11) 0.0053(9)
C63 0.0254(12) 0.0281(11) 0.0349(13) 0.0060(10) 0.0032(10) 0.0081(9)
C64 0.0222(11) 0.0294(11) 0.0264(12) 0.0035(9) 0.0032(9) 0.0051(9)
C65 0.0342(16) 0.0347(12) 0.0402(14) -0.0108(10) -0.0031(11) 0.0016(10)
C66 0.0648(17) 0.0466(14) 0.0604(16) 0.0065(13) -0.0152(14) 0.0242(13)
F1 0.0426(11) 0.0848(15) 0.0338(10) 0.0262(10) -0.0159(8) -0.0284(11)
F2 0.0514(12) 0.0670(13) 0.0272(9) 0.0127(8) 0.0089(8) -0.0014(10)
F3 0.0547(12) 0.0434(10) 0.0379(10) 0.0181(8) -0.0037(9) -0.0027(9)
F4 0.0359(10) 0.0732(14) 0.0544(12) -0.0002(10) -0.0183(9) 0.0172(10)
F5 0.0306(11) 0.138(2) 0.0603(14) 0.0457(15) -0.0172(10) -0.0389(14)
F6 0.0387(11) 0.0781(15) 0.0459(11) -0.0197(10) -0.0199(9) 0.0018(10)
F7 0.0524(14) 0.091(2) 0.0738(17) -0.0385(15) 0.0063(13) -0.0269(13)
F8 0.125(3) 0.0652(15) 0.0220(9) -0.0095(9) -0.0084(12) -0.0086(16)
F9 0.0773(18) 0.0437(10) 0.0595(14) -0.0124(9) -0.0190(12) 0.0087(10)
F10 0.135(3) 0.0853(18) 0.0435(13) 0.0393(12) -0.0205(16) -0.0178(19)
F11 0.0586(16) 0.0686(17) 0.122(3) 0.0450(17) 0.0346(17) 0.0000(13)
F12 0.142(3) 0.0439(11) 0.0573(14) 0.0207(10) 0.0439(17) 0.0209(15)
F13 0.113(3) 0.0520(15) 0.120(3) 0.0436(16) 0.060(2) 0.0416(16)
F14 0.0854(19) 0.0468(12) 0.0524(13) -0.0160(10) -0.0170(12) 0.0255(12)
F15 0.091(2) 0.0577(15) 0.101(2) -0.0136(14) -0.0614(18) 0.0396(14)
F16 0.0448(12) 0.0932(19) 0.0574(14) 0.0259(13) -0.0140(11) -0.0361(13)
F17 0.0187(7) 0.0974(18) 0.0770(14) -0.0252(17) -0.0033(8) -0.0044(12)
F18 0.0477(12) 0.0700(15) 0.0485(12) -0.0204(11) 0.0043(10) -0.0180(11)
F19 0.0441(12) 0.0643(14) 0.0595(14) -0.0133(11) -0.0062(10) -0.0215(10)
F20 0.0465(11) 0.0423(8) 0.0341(8) -0.0041(6) -0.0131(8) -0.0038(8)
F21 0.0660(15) 0.0535(12) 0.0531(13) -0.0272(10) -0.0089(11) 0.0209(10)
F22 0.089(3) 0.045(2) 0.068(3) 0.001(2) -0.037(2) 0.030(2)
F23 0.097(3) 0.089(3) 0.059(3) -0.016(2) -0.024(2) 0.062(3)
F24 0.077(3) 0.087(3) 0.119(4) 0.045(3) -0.023(3) -0.001(2)
F122 0.103(3) 0.0381(15) 0.059(2) 0.0024(16) -0.027(2) 0.0360(18)
F123 0.116(3) 0.071(3) 0.0578(18) 0.001(2) -0.017(2) 0.060(2)
F124 0.064(2) 0.088(3) 0.129(4) 0.047(3) -0.015(3) 0.014(2)
Cl1 0.101(3) 0.0620(18) 0.151(3) -0.027(2) 0.073(3) -0.0140(17)
Cl2 0.122(3) 0.101(3) 0.110(3) -0.021(2) 0.064(3) -0.026(2)
C67 0.102(3) 0.082(4) 0.121(3) -0.021(4) 0.074(4) -0.018(3)
Cl3 0.075(4) 0.056(3) 0.077(4) 0.003(3) -0.015(3) 0.039(3)
Cl4 0.072(4) 0.055(3) 0.078(4) -0.022(3) -0.015(3) 0.005(3)
C74 0.078(5) 0.059(4) 0.083(4) -0.006(4) -0.009(4) 0.021(4)
C68 0.053(4) 0.068(5) 0.078(6) 0.009(4) 0.002(4) 0.014(4)
C69 0.047(3) 0.061(4) 0.084(5) 0.003(4) 0.009(4) 0.002(3)
C70 0.046(3) 0.050(3) 0.095(5) 0.002(4) 0.006(3) 0.004(3)
C71 0.044(3) 0.043(3) 0.098(5) 0.017(4) 0.000(4) 0.012(3)
C72 0.044(3) 0.057(4) 0.111(6) 0.018(4) -0.003(4) 0.014(3)
C73 0.064(5) 0.079(5) 0.116(7) 0.024(5) 0.000(5) 0.011(4)

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.06281(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 . N1 . 2.1606(18) yes
Ir1 . P1 . 2.3770(6) yes
Ir1 . C27 . 2.174(3) yes
Ir1 . C28 . 2.230(3) yes
Ir1 . C31 . 2.130(3) yes
Ir1 . C32 . 2.173(2) yes
N1 . C1 . 1.373(3) yes
N1 . C5 . 1.351(3) yes
O1 . P1 . 1.6393(19) yes
O1 . C9 . 1.451(4) yes
P1 . C19 . 1.882(2) yes
P1 . C23 . 1.868(3) yes
C1 . C2 . 1.398(3) yes
C1 . C10 . 1.500(3) yes
C2 . C3 . 1.383(3) yes
C2 . H21 . 0.944 no
C3 . C4 . 1.385(4) yes
C3 . C6 . 1.502(4) yes
C4 . C5 . 1.388(3) yes
C4 . C7 . 1.507(4) yes
C5 . C9 . 1.505(3) yes
C6 . H61 . 0.954 no
C6 . H63 . 0.945 no
C6 . H62 . 0.946 no
C7 . C8 . 1.546(4) yes
C7 . H71 . 0.972 no
C7 . H72 . 0.966 no
C8 . C9 . 1.533(3) yes
C8 . H81 . 0.974 no
C8 . H82 . 0.967 no
C9 . H91 . 0.971 no
C10 . C11 . 1.400(3) yes
C10 . C15 . 1.402(4) yes
C11 . C12 . 1.404(3) yes
C11 . C16 . 1.501(4) yes
C12 . C13 . 1.388(4) yes
C12 . H121 . 0.941 no
C13 . C14 . 1.391(4) yes
C13 . C17 . 1.507(4) yes
C14 . C15 . 1.397(4) yes
C14 . H141 . 0.931 no
C15 . C18 . 1.508(4) yes
C16 . H161 . 0.973 no
C16 . H163 . 0.960 no
C16 . H162 . 0.970 no
C17 . H171 . 0.949 no
C17 . H172 . 0.961 no
C17 . H173 . 0.963 no
C18 . H182 . 0.958 no
C18 . H181 . 0.955 no
C18 . H183 . 0.958 no
C19 . C20 . 1.531(4) yes
C19 . C21 . 1.546(4) yes
C19 . C22 . 1.542(4) yes
C20 . H202 . 0.961 no
C20 . H201 . 0.957 no
C20 . H203 . 0.963 no
C21 . H211 . 0.961 no
C21 . H213 . 0.960 no
C21 . H212 . 0.951 no
C22 . H221 . 0.970 no
C22 . H223 . 0.956 no
C22 . H222 . 0.958 no
C23 . C24 . 1.543(4) yes
C23 . C25 . 1.531(4) yes
C23 . C26 . 1.550(4) yes
C24 . H241 . 0.984 no
C24 . H242 . 0.988 no
C24 . H243 . 0.982 no
C25 . H251 . 0.946 no
C25 . H253 . 0.956 no
C25 . H252 . 0.956 no
C26 . H261 . 0.957 no
C26 . H263 . 0.953 no
C26 . H262 . 0.949 no
C27 . C28 . 1.404(4) yes
C27 . C34 . 1.505(4) yes
C27 . H271 . 0.972 no
C28 . C29 . 1.514(5) yes
C28 . H281 . 0.975 no
C29 . C30 . 1.527(6) yes
C29 . H292 . 0.978 no
C29 . H291 . 0.962 no
C30 . C31 . 1.507(5) yes
C30 . H301 . 0.978 no
C30 . H302 . 0.987 no
C31 . C32 . 1.398(5) yes
C31 . H311 . 0.976 no
C32 . C33 . 1.523(4) yes
C32 . H321 . 0.977 no
C33 . C34 . 1.522(5) yes
C33 . H331 . 0.959 no
C33 . H332 . 0.961 no
C34 . H342 . 0.968 no
C34 . H341 . 0.956 no
B1 . C35 . 1.642(3) yes
B1 . C43 . 1.647(4) yes
B1 . C51 . 1.645(4) yes
B1 . C59 . 1.648(3) yes
C35 . C36 . 1.410(3) yes
C35 . C40 . 1.401(3) yes
C36 . C37 . 1.389(3) yes
C36 . H361 . 0.936 no
C37 . C38 . 1.389(3) yes
C37 . C41 . 1.509(3) yes
C38 . C39 . 1.385(3) yes
C38 . H381 . 0.923 no
C39 . C40 . 1.394(3) yes
C39 . C42 . 1.499(4) yes
C40 . H401 . 0.947 no
C41 . F1 . 1.337(3) yes
C41 . F2 . 1.346(4) yes
C41 . F3 . 1.343(4) yes
C42 . F4 . 1.343(4) yes
C42 . F5 . 1.326(4) yes
C42 . F6 . 1.325(4) yes
C43 . C44 . 1.399(4) yes
C43 . C48 . 1.405(3) yes
C44 . C45 . 1.398(3) yes
C44 . H441 . 0.934 no
C45 . C46 . 1.386(4) yes
C45 . C49 . 1.503(4) yes
C46 . C47 . 1.386(4) yes
C46 . H461 . 0.942 no
C47 . C48 . 1.389(3) yes
C47 . C50 . 1.507(4) yes
C48 . H481 . 0.930 no
C49 . F7 . 1.340(4) yes
C49 . F8 . 1.331(3) yes
C49 . F9 . 1.325(4) yes
C50 . F10 . 1.324(4) yes
C50 . F11 . 1.324(4) yes
C50 . F12 . 1.307(4) yes
C51 . C52 . 1.399(3) yes
C51 . C56 . 1.404(3) yes
C52 . C53 . 1.399(4) yes
C52 . H521 . 0.920 no
C53 . C54 . 1.374(4) yes
C53 . C57 . 1.498(4) yes
C54 . C55 . 1.394(4) yes
C54 . H541 . 0.922 no
C55 . C56 . 1.396(3) yes
C55 . C58 . 1.487(4) yes
C56 . H561 . 0.915 no
C57 . F13 . 1.324(5) yes
C57 . F14 . 1.325(4) yes
C57 . F15 . 1.328(4) yes
C58 . F16 . 1.327(4) yes
C58 . F17 . 1.344(4) yes
C58 . F18 . 1.332(4) yes
C59 . C60 . 1.398(3) yes
C59 . C64 . 1.410(3) yes
C60 . C61 . 1.397(3) yes
C60 . H601 . 0.949 no
C61 . C62 . 1.398(4) yes
C61 . C65 . 1.505(4) yes
C62 . C63 . 1.383(4) yes
C62 . H621 . 0.933 no
C63 . C64 . 1.384(3) yes
C63 . C66 . 1.453(3) yes
C64 . H641 . 0.936 no
C65 . F19 . 1.338(4) yes
C65 . F20 . 1.344(4) yes
C65 . F21 . 1.339(3) yes
C66 . F22 . 1.315(2) yes
C66 . F23 . 1.311(2) yes
C66 . F24 . 1.312(2) yes
C66 . F122 . 1.3154(19) yes
C66 . F123 . 1.312(2) yes
C66 . F124 . 1.312(2) yes
Cl1 . C67 . 1.706(2) yes
Cl2 . C67 . 1.707(2) yes
C67 . H671 . 0.950 no
C67 . H672 . 0.950 no
Cl3 . C74 . 1.705(2) yes
Cl4 . C74 . 1.705(2) yes
C74 . H741 . 0.950 no
C74 . H742 . 0.950 no
C68 . C69 . 1.494(2) yes
C68 . H681 . 0.950 no
C68 . H682 . 0.950 no
C68 . H683 . 0.950 no
C69 . C70 . 1.495(2) yes
C69 . H691 . 0.950 no
C69 . H692 . 0.950 no
C70 . C71 . 1.495(2) yes
C70 . H701 . 0.950 no
C70 . H702 . 0.950 no
C71 . C72 . 1.494(2) yes
C71 . H711 . 0.950 no
C71 . H712 . 0.950 no
C72 . C73 . 1.492(2) yes
C72 . H721 . 0.950 no
C72 . H722 . 0.950 no
C73 . H731 . 0.950 no
C73 . H732 . 0.950 no
C73 . H733 . 0.950 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
N1 . Ir1 . P1 . 88.82(6) yes
N1 . Ir1 . C27 . 93.51(10) yes
P1 . Ir1 . C27 . 141.95(9) yes
N1 . Ir1 . C28 . 91.76(9) yes
P1 . Ir1 . C28 . 178.97(7) yes
C27 . Ir1 . C28 . 37.17(11) yes
N1 . Ir1 . C31 . 150.08(11) yes
P1 . Ir1 . C31 . 100.28(8) yes
C27 . Ir1 . C31 . 96.37(11) yes
C28 . Ir1 . C31 . 79.62(11) yes
N1 . Ir1 . C32 . 170.94(11) yes
P1 . Ir1 . C32 . 93.17(7) yes
C27 . Ir1 . C32 . 79.51(11) yes
C28 . Ir1 . C32 . 86.13(10) yes
C31 . Ir1 . C32 . 37.91(12) yes
Ir1 . N1 . C1 . 127.23(14) yes
Ir1 . N1 . C5 . 116.26(14) yes
C1 . N1 . C5 . 114.99(18) yes
P1 . O1 . C9 . 117.98(15) yes
Ir1 . P1 . O1 . 107.49(8) yes
Ir1 . P1 . C19 . 119.61(10) yes
O1 . P1 . C19 . 97.34(11) yes
Ir1 . P1 . C23 . 116.54(9) yes
O1 . P1 . C23 . 101.28(12) yes
C19 . P1 . C23 . 110.82(13) yes
N1 . C1 . C2 . 120.64(19) yes
N1 . C1 . C10 . 123.80(19) yes
C2 . C1 . C10 . 115.31(18) yes
C1 . C2 . C3 . 123.5(2) yes
C1 . C2 . H21 . 118.1 no
C3 . C2 . H21 . 118.4 no
C2 . C3 . C4 . 115.2(2) yes
C2 . C3 . C6 . 122.5(2) yes
C4 . C3 . C6 . 122.3(2) yes
C3 . C4 . C5 . 119.5(2) yes
C3 . C4 . C7 . 129.7(2) yes
C5 . C4 . C7 . 110.5(2) yes
C4 . C5 . N1 . 125.7(2) yes
C4 . C5 . C9 . 110.8(2) yes
N1 . C5 . C9 . 122.95(19) yes
C3 . C6 . H61 . 110.7 no
C3 . C6 . H63 . 111.3 no
H61 . C6 . H63 . 107.8 no
C3 . C6 . H62 . 110.0 no
H61 . C6 . H62 . 107.5 no
H63 . C6 . H62 . 109.4 no
C4 . C7 . C8 . 103.4(2) yes
C4 . C7 . H71 . 111.7 no
C8 . C7 . H71 . 111.8 no
C4 . C7 . H72 . 109.0 no
C8 . C7 . H72 . 110.6 no
H71 . C7 . H72 . 110.1 no
C7 . C8 . C9 . 105.5(2) yes
C7 . C8 . H81 . 110.9 no
C9 . C8 . H81 . 110.9 no
C7 . C8 . H82 . 112.3 no
C9 . C8 . H82 . 109.7 no
H81 . C8 . H82 . 107.6 no
C8 . C9 . C5 . 103.09(18) yes
C8 . C9 . O1 . 108.0(3) yes
C5 . C9 . O1 . 107.1(2) yes
C8 . C9 . H91 . 112.0 no
C5 . C9 . H91 . 114.6 no
O1 . C9 . H91 . 111.6 no
C1 . C10 . C11 . 122.1(2) yes
C1 . C10 . C15 . 116.8(2) yes
C11 . C10 . C15 . 120.7(2) yes
C10 . C11 . C12 . 118.7(2) yes
C10 . C11 . C16 . 121.7(2) yes
C12 . C11 . C16 . 119.6(2) yes
C11 . C12 . C13 . 121.8(3) yes
C11 . C12 . H121 . 119.2 no
C13 . C12 . H121 . 119.0 no
C12 . C13 . C14 . 118.1(2) yes
C12 . C13 . C17 . 120.8(3) yes
C14 . C13 . C17 . 121.1(3) yes
C13 . C14 . C15 . 122.2(3) yes
C13 . C14 . H141 . 118.7 no
C15 . C14 . H141 . 119.1 no
C10 . C15 . C14 . 118.5(3) yes
C10 . C15 . C18 . 121.9(2) yes
C14 . C15 . C18 . 119.6(3) yes
C11 . C16 . H161 . 108.5 no
C11 . C16 . H163 . 108.5 no
H161 . C16 . H163 . 110.6 no
C11 . C16 . H162 . 108.2 no
H161 . C16 . H162 . 110.4 no
H163 . C16 . H162 . 110.5 no
C13 . C17 . H171 . 109.9 no
C13 . C17 . H172 . 110.3 no
H171 . C17 . H172 . 109.4 no
C13 . C17 . H173 . 109.9 no
H171 . C17 . H173 . 108.7 no
H172 . C17 . H173 . 108.5 no
C15 . C18 . H182 . 109.0 no
C15 . C18 . H181 . 109.0 no
H182 . C18 . H181 . 109.6 no
C15 . C18 . H183 . 108.3 no
H182 . C18 . H183 . 111.1 no
H181 . C18 . H183 . 109.8 no
P1 . C19 . C20 . 106.19(18) yes
P1 . C19 . C21 . 113.15(19) yes
C20 . C19 . C21 . 105.6(3) yes
P1 . C19 . C22 . 111.36(18) yes
C20 . C19 . C22 . 112.6(2) yes
C21 . C19 . C22 . 107.9(2) yes
C19 . C20 . H202 . 108.0 no
C19 . C20 . H201 . 106.5 no
H202 . C20 . H201 . 110.4 no
C19 . C20 . H203 . 109.7 no
H202 . C20 . H203 . 110.5 no
H201 . C20 . H203 . 111.5 no
C19 . C21 . H211 . 107.5 no
C19 . C21 . H213 . 109.0 no
H211 . C21 . H213 . 109.7 no
C19 . C21 . H212 . 110.1 no
H211 . C21 . H212 . 111.0 no
H213 . C21 . H212 . 109.4 no
C19 . C22 . H221 . 108.0 no
C19 . C22 . H223 . 111.1 no
H221 . C22 . H223 . 107.2 no
C19 . C22 . H222 . 109.7 no
H221 . C22 . H222 . 111.2 no
H223 . C22 . H222 . 109.7 no
P1 . C23 . C24 . 114.8(2) yes
P1 . C23 . C25 . 109.43(18) yes
C24 . C23 . C25 . 109.1(3) yes
P1 . C23 . C26 . 106.7(2) yes
C24 . C23 . C26 . 106.8(2) yes
C25 . C23 . C26 . 110.0(2) yes
C23 . C24 . H241 . 107.3 no
C23 . C24 . H242 . 110.6 no
H241 . C24 . H242 . 109.4 no
C23 . C24 . H243 . 109.4 no
H241 . C24 . H243 . 108.8 no
H242 . C24 . H243 . 111.4 no
C23 . C25 . H251 . 108.3 no
C23 . C25 . H253 . 109.3 no
H251 . C25 . H253 . 108.0 no
C23 . C25 . H252 . 111.6 no
H251 . C25 . H252 . 109.7 no
H253 . C25 . H252 . 109.9 no
C23 . C26 . H261 . 108.8 no
C23 . C26 . H263 . 110.1 no
H261 . C26 . H263 . 108.5 no
C23 . C26 . H262 . 109.2 no
H261 . C26 . H262 . 109.6 no
H263 . C26 . H262 . 110.6 no
Ir1 . C27 . C28 . 73.57(15) yes
Ir1 . C27 . C34 . 110.4(2) yes
C28 . C27 . C34 . 124.6(3) yes
Ir1 . C27 . H271 . 112.2 no
C28 . C27 . H271 . 113.7 no
C34 . C27 . H271 . 114.6 no
Ir1 . C28 . C27 . 69.26(15) yes
Ir1 . C28 . C29 . 112.19(19) yes
C27 . C28 . C29 . 126.1(3) yes
Ir1 . C28 . H281 . 112.9 no
C27 . C28 . H281 . 114.3 no
C29 . C28 . H281 . 113.5 no
C28 . C29 . C30 . 111.7(2) yes
C28 . C29 . H292 . 108.3 no
C30 . C29 . H292 . 106.9 no
C28 . C29 . H291 . 109.9 no
C30 . C29 . H291 . 109.3 no
H292 . C29 . H291 . 110.7 no
C29 . C30 . C31 . 112.5(2) yes
C29 . C30 . H301 . 109.4 no
C31 . C30 . H301 . 108.3 no
C29 . C30 . H302 . 106.2 no
C31 . C30 . H302 . 109.5 no
H301 . C30 . H302 . 111.1 no
C30 . C31 . Ir1 . 111.0(2) yes
C30 . C31 . C32 . 125.4(3) yes
Ir1 . C31 . C32 . 72.70(16) yes
C30 . C31 . H311 . 114.8 no
Ir1 . C31 . H311 . 112.6 no
C32 . C31 . H311 . 112.5 no
Ir1 . C32 . C31 . 69.39(15) yes
Ir1 . C32 . C33 . 113.9(2) yes
C31 . C32 . C33 . 125.5(3) yes
Ir1 . C32 . H321 . 111.8 no
C31 . C32 . H321 . 115.3 no
C33 . C32 . H321 . 112.7 no
C32 . C33 . C34 . 111.7(2) yes
C32 . C33 . H331 . 110.5 no
C34 . C33 . H331 . 110.2 no
C32 . C33 . H332 . 106.0 no
C34 . C33 . H332 . 108.4 no
H331 . C33 . H332 . 109.9 no
C33 . C34 . C27 . 112.3(3) yes
C33 . C34 . H342 . 111.2 no
C27 . C34 . H342 . 109.9 no
C33 . C34 . H341 . 108.0 no
C27 . C34 . H341 . 107.0 no
H342 . C34 . H341 . 108.3 no
C35 . B1 . C43 . 111.9(2) yes
C35 . B1 . C51 . 112.98(18) yes
C43 . B1 . C51 . 105.58(18) yes
C35 . B1 . C59 . 104.85(18) yes
C43 . B1 . C59 . 111.23(19) yes
C51 . B1 . C59 . 110.41(19) yes
B1 . C35 . C36 . 121.8(2) yes
B1 . C35 . C40 . 122.4(2) yes
C36 . C35 . C40 . 115.4(2) yes
C35 . C36 . C37 . 121.9(2) yes
C35 . C36 . H361 . 119.0 no
C37 . C36 . H361 . 119.1 no
C36 . C37 . C38 . 121.7(2) yes
C36 . C37 . C41 . 121.5(2) yes
C38 . C37 . C41 . 116.8(2) yes
C37 . C38 . C39 . 117.4(2) yes
C37 . C38 . H381 . 120.6 no
C39 . C38 . H381 . 122.0 no
C38 . C39 . C40 . 121.2(2) yes
C38 . C39 . C42 . 120.1(2) yes
C40 . C39 . C42 . 118.7(2) yes
C35 . C40 . C39 . 122.5(2) yes
C35 . C40 . H401 . 118.3 no
C39 . C40 . H401 . 119.2 no
C37 . C41 . F1 . 113.0(2) yes
C37 . C41 . F2 . 111.7(3) yes
F1 . C41 . F2 . 106.6(3) yes
C37 . C41 . F3 . 111.6(2) yes
F1 . C41 . F3 . 108.2(3) yes
F2 . C41 . F3 . 105.4(2) yes
C39 . C42 . F4 . 111.3(3) yes
C39 . C42 . F5 . 113.2(2) yes
F4 . C42 . F5 . 106.3(3) yes
C39 . C42 . F6 . 112.7(2) yes
F4 . C42 . F6 . 104.9(2) yes
F5 . C42 . F6 . 107.9(3) yes
B1 . C43 . C44 . 122.1(2) yes
B1 . C43 . C48 . 122.0(2) yes
C44 . C43 . C48 . 115.8(2) yes
C43 . C44 . C45 . 122.1(2) yes
C43 . C44 . H441 . 119.0 no
C45 . C44 . H441 . 118.9 no
C44 . C45 . C46 . 121.0(3) yes
C44 . C45 . C49 . 118.4(3) yes
C46 . C45 . C49 . 120.6(2) yes
C45 . C46 . C47 . 117.6(2) yes
C45 . C46 . H461 . 120.6 no
C47 . C46 . H461 . 121.8 no
C46 . C47 . C48 . 121.5(2) yes
C46 . C47 . C50 . 119.4(2) yes
C48 . C47 . C50 . 119.1(3) yes
C43 . C48 . C47 . 121.9(2) yes
C43 . C48 . H481 . 119.3 no
C47 . C48 . H481 . 118.9 no
C45 . C49 . F7 . 111.6(3) yes
C45 . C49 . F8 . 113.1(3) yes
F7 . C49 . F8 . 106.2(3) yes
C45 . C49 . F9 . 112.4(3) yes
F7 . C49 . F9 . 105.2(3) yes
F8 . C49 . F9 . 107.9(3) yes
C47 . C50 . F10 . 112.3(3) yes
C47 . C50 . F11 . 112.3(3) yes
F10 . C50 . F11 . 104.9(3) yes
C47 . C50 . F12 . 113.3(2) yes
F10 . C50 . F12 . 106.5(3) yes
F11 . C50 . F12 . 106.8(4) yes
B1 . C51 . C52 . 123.3(2) yes
B1 . C51 . C56 . 120.6(2) yes
C52 . C51 . C56 . 116.0(2) yes
C51 . C52 . C53 . 121.9(3) yes
C51 . C52 . H521 . 119.2 no
C53 . C52 . H521 . 118.9 no
C52 . C53 . C54 . 121.3(3) yes
C52 . C53 . C57 . 118.8(3) yes
C54 . C53 . C57 . 119.8(3) yes
C53 . C54 . C55 . 118.0(2) yes
C53 . C54 . H541 . 120.6 no
C55 . C54 . H541 . 121.4 no
C54 . C55 . C56 . 120.8(3) yes
C54 . C55 . C58 . 120.7(2) yes
C56 . C55 . C58 . 118.4(3) yes
C51 . C56 . C55 . 121.9(3) yes
C51 . C56 . H561 . 118.0 no
C55 . C56 . H561 . 120.1 no
C53 . C57 . F13 . 112.1(3) yes
C53 . C57 . F14 . 111.8(3) yes
F13 . C57 . F14 . 105.9(4) yes
C53 . C57 . F15 . 113.0(3) yes
F13 . C57 . F15 . 107.3(3) yes
F14 . C57 . F15 . 106.2(3) yes
C55 . C58 . F16 . 112.5(2) yes
C55 . C58 . F17 . 112.8(3) yes
F16 . C58 . F17 . 105.9(3) yes
C55 . C58 . F18 . 112.3(2) yes
F16 . C58 . F18 . 107.9(3) yes
F17 . C58 . F18 . 104.9(2) yes
B1 . C59 . C60 . 121.8(2) yes
B1 . C59 . C64 . 122.3(2) yes
C60 . C59 . C64 . 115.8(2) yes
C59 . C60 . C61 . 122.5(2) yes
C59 . C60 . H601 . 118.5 no
C61 . C60 . H601 . 119.0 no
C60 . C61 . C62 . 120.3(3) yes
C60 . C61 . C65 . 119.4(2) yes
C62 . C61 . C65 . 120.1(2) yes
C61 . C62 . C63 . 117.8(2) yes
C61 . C62 . H621 . 120.1 no
C63 . C62 . H621 . 122.1 no
C62 . C63 . C64 . 121.8(2) yes
C62 . C63 . C66 . 118.83(18) yes
C64 . C63 . C66 . 119.35(19) yes
C59 . C64 . C63 . 121.7(2) yes
C59 . C64 . H641 . 118.2 no
C63 . C64 . H641 . 120.1 no
C61 . C65 . F19 . 112.3(3) yes
C61 . C65 . F20 . 112.3(2) yes
F19 . C65 . F20 . 106.2(3) yes
C61 . C65 . F21 . 112.2(2) yes
F19 . C65 . F21 . 106.2(3) yes
F20 . C65 . F21 . 107.1(3) yes
C63 . C66 . F22 . 116.626(19) yes
C63 . C66 . F23 . 116.624(19) yes
F22 . C66 . F23 . 101.457(19) yes
C63 . C66 . F24 . 116.624(19) yes
F22 . C66 . F24 . 101.47(2) yes
F23 . C66 . F24 . 101.468(19) yes
C63 . C66 . F122 . 116.625(19) yes
F22 . C66 . F122 . 126.03(5) yes
F23 . C66 . F122 . 61.0(2) yes
F24 . C66 . F122 . 45.1(2) yes
C63 . C66 . F123 . 116.623(19) yes
F22 . C66 . F123 . 45.1(2) yes
F23 . C66 . F123 . 126.03(5) yes
F24 . C66 . F123 . 61.0(2) yes
F122 . C66 . F123 . 101.46(2) yes
C63 . C66 . F124 . 116.621(19) yes
F22 . C66 . F124 . 61.0(2) yes
F23 . C66 . F124 . 45.1(2) yes
F24 . C66 . F124 . 126.03(5) yes
F122 . C66 . F124 . 101.46(2) yes
F123 . C66 . F124 . 101.470(19) yes
Cl2 . C67 . Cl1 . 112.8(3) yes
Cl2 . C67 . H671 . 109.0 no
Cl1 . C67 . H671 . 109.4 no
Cl2 . C67 . H672 . 108.2 no
Cl1 . C67 . H672 . 108.0 no
H671 . C67 . H672 . 109.5 no
Cl4 . C74 . Cl3 . 107.0(6) yes
Cl4 . C74 . H741 . 110.6 no
Cl3 . C74 . H741 . 110.5 no
Cl4 . C74 . H742 . 109.6 no
Cl3 . C74 . H742 . 109.6 no
H741 . C74 . H742 . 109.5 no
C69 . C68 . H681 . 109.5 no
C69 . C68 . H682 . 109.4 no
H681 . C68 . H682 . 109.5 no
C69 . C68 . H683 . 109.5 no
H681 . C68 . H683 . 109.5 no
H682 . C68 . H683 . 109.5 no
C68 . C69 . C70 . 121.3(7) yes
C68 . C69 . H691 . 106.5 no
C70 . C69 . H691 . 106.7 no
C68 . C69 . H692 . 106.4 no
C70 . C69 . H692 . 106.2 no
H691 . C69 . H692 . 109.5 no
C69 . C70 . C71 . 121.6(7) yes
C69 . C70 . H701 . 106.6 no
C71 . C70 . H701 . 106.2 no
C69 . C70 . H702 . 106.4 no
C71 . C70 . H702 . 106.2 no
H701 . C70 . H702 . 109.5 no
C70 . C71 . C72 . 117.1(6) yes
C70 . C71 . H711 . 107.4 no
C72 . C71 . H711 . 107.9 no
C70 . C71 . H712 . 107.4 no
C72 . C71 . H712 . 107.4 no
H711 . C71 . H712 . 109.5 no
C71 . C72 . C73 . 114.2(7) yes
C71 . C72 . H721 . 107.9 no
C73 . C72 . H721 . 108.7 no
C71 . C72 . H722 . 108.5 no
C73 . C72 . H722 . 108.0 no
H721 . C72 . H722 . 109.5 no
C72 . C73 . H731 . 109.3 no
C72 . C73 . H732 . 109.2 no
H731 . C73 . H732 . 109.5 no
C72 . C73 . H733 . 109.9 no
H731 . C73 . H733 . 109.5 no
H732 . C73 . H733 . 109.5 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
C20 . H203 . C32 . 145 0.96 2.54 3.375(5) yes
C28 . H281 . C10 . 132 0.98 2.42 3.160(5) yes
C28 . H281 . C15 . 165 0.98 2.49 3.439(5) yes
C67 . H671 . C74 . 143 0.95 2.26 3.074(5) yes
C67 . H671 . C71 . 135 0.95 1.19 1.977(5) yes
C71 . H671 . C68 . 179 1.19 2.08 3.271(5) yes
C71 . H671 . C69 . 135 1.19 1.63 2.610(5) yes
C73 . H732 . C33 2_466 125 0.95 2.43 3.068(5) yes

#===END

data_7f
_database_code_depnum_ccdc_archive 'CCDC 768975'
#TrackingRef 'chemsci.txt'

_cell_length_a                   44.280(2)
_cell_length_b                   12.7293(6)
_cell_length_c                   25.6592(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.409(4)
_cell_angle_gamma                90
_cell_volume                     14398.4(11)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2'
_symmetry_space_group_name_Hall  'C 2y'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,y+1/2,z
-x,y,-z
-x+1/2,y+1/2,-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'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 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'
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            8

# Given Formula = C72 H74 B1 F24 Ir1 N1 O2 P1
# Dc = 1.55 Fooo = 6736.00 Mu = 19.84 M = 3350.68
# Found Formula = C72 H74 B1 F24 Ir1 N1 O2 P1
# Dc = 1.55 FOOO = 6736.00 Mu = 19.84 M = 3350.68

_chemical_formula_sum            'C72 H74 B1 F24 Ir1 N1 O2 P1'
_chemical_formula_moiety         'C40 H62 Ir N O2 P, C32 H12 B F24'
_chemical_compound_source        ?
_chemical_formula_weight         1675.34

_cell_measurement_reflns_used    9032
_cell_measurement_theta_min      4
_cell_measurement_theta_max      26
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.09
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_max          0.23

_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             6736
_exptl_absorpt_coefficient_mu    1.984

# Sheldrick geometric approximatio 0.69 0.84
# No experimental values of Tmin/max available
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_T_max  0.84
_diffrn_measurement_device       'Bruker Kappa Apex2'
_diffrn_measurement_device_type  Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       '\f & \w scans'

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_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      123
_diffrn_reflns_number            135833
_reflns_number_total             42181
_diffrn_reflns_av_R_equivalents  0.065
# Number of reflections with Friedels Law is 22881
# Number of reflections without Friedels Law is 42181
# Theoretical number of reflections is about 22006

_diffrn_reflns_theta_min         1.665
_diffrn_reflns_theta_max         30.522
_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        30.522
_diffrn_measured_fraction_theta_full 0.999

_diffrn_reflns_limit_h_min       -63
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_reflns_limit_h_min              -63
_reflns_limit_h_max              62
_reflns_limit_k_min              -18
_reflns_limit_k_max              18
_reflns_limit_l_min              0
_reflns_limit_l_max              36

_oxford_diffrn_Wilson_B_factor   1.57
_oxford_diffrn_Wilson_scale      984.95

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -2.52
_refine_diff_density_max         4.55

# 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         28295
_refine_ls_number_restraints     55
_refine_ls_number_parameters     1866
_oxford_refine_ls_R_factor_ref   0.0389
_refine_ls_wR_factor_ref         0.0409
_refine_ls_goodness_of_fit_ref   0.9750
_refine_ls_shift/su_max          0.007537

# The values computed from all data
_oxford_reflns_number_all        42081
_refine_ls_R_factor_all          0.0707
_refine_ls_wR_factor_all         0.0667

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0\s(I)
_reflns_number_gt                31667
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_gt          0.0428

# The Flack parameter was determined before Friedel pairs were merged
_refine_ls_abs_structure_Flack   0.006(3)
_refine_ls_abs_structure_details 'Flack (1983), 19300 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 ad

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.02P)^2^ + 0.01P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M.C.,
Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Flack, H. D. (1983). Acta Cryst. A39, 876-881.

Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276,
edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326.
New York: Academic Press.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.

Bruker Analytical X-ray Systems, Inc., 2006. <i>Apex2</i>,
Version 2 User Manual, M86-E01078, Madison, WI.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached 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
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Ir1 Ir 0.624939(4) 0.07214(4) 0.528760(6) 0.0178 1.0000 Uani . . . . . . .
N1 N 0.62075(9) 0.2236(3) 0.55953(14) 0.0200 1.0000 Uani . . . . . . .
O1 O 0.55921(6) 0.1793(3) 0.50305(11) 0.0214 1.0000 Uani . . . . . . .
O2 O 0.76118(7) 0.1869(3) 0.52201(13) 0.0334 1.0000 Uani . . . . . . .
P1 P 0.58207(3) 0.10869(10) 0.47042(5) 0.0198 1.0000 Uani . . . . . . .
C1 C 0.64389(10) 0.2939(4) 0.57062(17) 0.0200 1.0000 Uani . . . . . . .
C2 C 0.63855(11) 0.3885(4) 0.59590(19) 0.0251 1.0000 Uani . . . . . . .
C3 C 0.61026(11) 0.4169(4) 0.61052(18) 0.0247 1.0000 Uani . . . . . . .
C4 C 0.58700(10) 0.3456(4) 0.59807(17) 0.0219 1.0000 Uani . . . . . . .
C5 C 0.59307(10) 0.2538(4) 0.57278(17) 0.0195 1.0000 Uani . . . . . . .
C6 C 0.55394(11) 0.3532(4) 0.60685(18) 0.0249 1.0000 Uani . . . . . . .
C7 C 0.53925(11) 0.2565(4) 0.5791(2) 0.0280 1.0000 Uani . . . . . . .
C8 C 0.56482(10) 0.1889(5) 0.55946(16) 0.0213 1.0000 Uani . . . . . . .
C9 C 0.60494(13) 0.5194(5) 0.6369(2) 0.0395 1.0000 Uani . . . . . . .
C10 C 0.67474(10) 0.2703(4) 0.55632(18) 0.0207 1.0000 Uani . . . . . . .
C11 C 0.68041(10) 0.2519(4) 0.50487(19) 0.0227 1.0000 Uani . . . . . . .
C12 C 0.71000(11) 0.2345(4) 0.49054(19) 0.0239 1.0000 Uani . . . . . . .
C13 C 0.73272(10) 0.2222(4) 0.53145(19) 0.0237 1.0000 Uani . . . . . . .
C14 C 0.72850(11) 0.2481(4) 0.5846(2) 0.0241 1.0000 Uani . . . . . . .
C15 C 0.69914(10) 0.2747(4) 0.59474(19) 0.0244 1.0000 Uani . . . . . . .
C16 C 0.71475(11) 0.2389(4) 0.4314(2) 0.0287 1.0000 Uani . . . . . . .
C17 C 0.69474(13) 0.3272(5) 0.4062(2) 0.0357 1.0000 Uani . . . . . . .
C18 C 0.70574(14) 0.1363(5) 0.4038(2) 0.0395 1.0000 Uani . . . . . . .
C19 C 0.74738(12) 0.2697(6) 0.4217(2) 0.0440 1.0000 Uani . . . . . . .
C20 C 0.76247(12) 0.0775(6) 0.5087(2) 0.0449 1.0000 Uani . . . . . . .
C21 C 0.75486(11) 0.2504(5) 0.6280(2) 0.0319 1.0000 Uani . . . . . . .
C22 C 0.76630(16) 0.1381(6) 0.6408(3) 0.0552 1.0000 Uani . . . . . . .
C23 C 0.78104(13) 0.3166(6) 0.6113(3) 0.0501 1.0000 Uani . . . . . . .
C24 C 0.74498(13) 0.2974(6) 0.6783(2) 0.0414 1.0000 Uani . . . . . . .
C25 C 0.58792(11) 0.2004(5) 0.41523(18) 0.0297 1.0000 Uani . . . . . . .
C26 C 0.59931(12) 0.3032(4) 0.4396(2) 0.0314 1.0000 Uani . . . . . . .
C27 C 0.55959(13) 0.2245(6) 0.3780(2) 0.0480 1.0000 Uani . . . . . . .
C28 C 0.61261(14) 0.1527(5) 0.3844(2) 0.0449 1.0000 Uani . . . . . . .
C29 C 0.55529(10) -0.0001(4) 0.44869(18) 0.0237 1.0000 Uani . . . . . . .
C30 C 0.52353(11) 0.0384(4) 0.4270(2) 0.0295 1.0000 Uani . . . . . . .
C31 C 0.56847(13) -0.0692(5) 0.4072(2) 0.0349 1.0000 Uani . . . . . . .
C32 C 0.54991(12) -0.0624(4) 0.4985(2) 0.0299 1.0000 Uani . . . . . . .
C33 C 0.66163(11) 0.0412(4) 0.59160(18) 0.0257 1.0000 Uani . . . . . . .
C34 C 0.63331(12) 0.0126(4) 0.60734(18) 0.0279 1.0000 Uani . . . . . . .
C35 C 0.62124(12) -0.0973(5) 0.6104(2) 0.0357 1.0000 Uani . . . . . . .
C36 C 0.62694(13) -0.1630(5) 0.5622(2) 0.0364 1.0000 Uani . . . . . . .
C37 C 0.62477(11) -0.0971(4) 0.5134(2) 0.0277 1.0000 Uani . . . . . . .
C38 C 0.64921(12) -0.0482(4) 0.4922(2) 0.0296 1.0000 Uani . . . . . . .
C39 C 0.68188(12) -0.0528(5) 0.5158(2) 0.0335 1.0000 Uani . . . . . . .
C40 C 0.68494(11) -0.0355(5) 0.5750(2) 0.0331 1.0000 Uani . . . . . . .
Ir2 Ir 0.625582(4) 0.18334(4) 0.989536(7) 0.0235 1.0000 Uani . . . . . . .
N2 N 0.61498(9) 0.1154(4) 1.06025(15) 0.0278 1.0000 Uani . . . . . . .
O3 O 0.55993(9) 0.2423(4) 1.02450(16) 0.0455 1.0000 Uani . . . . . . .
O4 O 0.75838(8) 0.1972(4) 1.13373(17) 0.0534 1.0000 Uani . . . . . . .
P2 P 0.58497(3) 0.30063(14) 0.99298(5) 0.0348 1.0000 Uani . . . . . . .
C41 C 0.63574(10) 0.0811(5) 1.09991(17) 0.0247 1.0000 Uani . . . . . . .
C42 C 0.62660(11) 0.0162(4) 1.13868(19) 0.0277 1.0000 Uani . . . . . . .
C43 C 0.59698(11) -0.0179(4) 1.14037(18) 0.0262 1.0000 Uani . . . . . . .
C44 C 0.57599(11) 0.0233(5) 1.10181(19) 0.0284 1.0000 Uani . . . . . . .
C45 C 0.58580(11) 0.0895(5) 1.06471(18) 0.0305 1.0000 Uani . . . . . . .
C46 C 0.54231(12) 0.0068(6) 1.0939(2) 0.0411 1.0000 Uani . . . . . . .
C47 C 0.53213(14) 0.1019(8) 1.0586(3) 0.0729 1.0000 Uani . . . . . . .
C48 C 0.55941(13) 0.1311(6) 1.0298(2) 0.0440 1.0000 Uani . . . . . . .
C49 C 0.58720(13) -0.0915(5) 1.1815(2) 0.0392 1.0000 Uani . . . . . . .
C50 C 0.66823(11) 0.1130(4) 1.10181(18) 0.0245 1.0000 Uani . . . . . . .
C51 C 0.67768(12) 0.2145(4) 1.09346(18) 0.0283 1.0000 Uani . . . . . . .
C52 C 0.70786(12) 0.2454(5) 1.1029(2) 0.0315 1.0000 Uani . . . . . . .
C53 C 0.72887(11) 0.1663(5) 1.1190(2) 0.0365 1.0000 Uani . . . . . . .
C54 C 0.72115(11) 0.0588(5) 1.1186(2) 0.0366 1.0000 Uani . . . . . . .
C55 C 0.69023(11) 0.0352(4) 1.11313(19) 0.0281 1.0000 Uani . . . . . . .
C56 C 0.71733(13) 0.3607(5) 1.0961(2) 0.0359 1.0000 Uani . . . . . . .
C57 C 0.69154(15) 0.4255(5) 1.0713(3) 0.0437 1.0000 Uani . . . . . . .
C58 C 0.74354(15) 0.3661(5) 1.0602(3) 0.0484 1.0000 Uani . . . . . . .
C59 C 0.72847(18) 0.4099(6) 1.1492(2) 0.0563 1.0000 Uani . . . . . . .
C60 C 0.76651(18) 0.1904(8) 1.1895(3) 0.0847 1.0000 Uani . . . . . . .
C61 C 0.74367(12) -0.0342(6) 1.1201(3) 0.0484 1.0000 Uani . . . . . . .
C62 C 0.77536(15) -0.0039(7) 1.1044(4) 0.0794 1.0000 Uani . . . . . . .
C63 C 0.74607(16) -0.0869(6) 1.1752(3) 0.0595 1.0000 Uani . . . . . . .
C64 C 0.73137(15) -0.1169(6) 1.0802(3) 0.0550 1.0000 Uani . . . . . . .
C65 C 0.56049(14) 0.3348(6) 0.9307(2) 0.0458 1.0000 Uani . . . . . . .
C66 C 0.55676(16) 0.2339(6) 0.8974(2) 0.0512 1.0000 Uani . . . . . . .
C67 C 0.52807(15) 0.3677(7) 0.9417(3) 0.0588 1.0000 Uani . . . . . . .
C68 C 0.57405(18) 0.4225(6) 0.8995(3) 0.0643 1.0000 Uani . . . . . . .
C69 C 0.59160(16) 0.4223(6) 1.0348(3) 0.0580 1.0000 Uani . . . . . . .
C70 C 0.5639(2) 0.4934(9) 1.0376(4) 0.1045 1.0000 Uani . . . . . . .
C71 C 0.61799(18) 0.4847(6) 1.0152(3) 0.0636 1.0000 Uani . . . . . . .
C72 C 0.60119(17) 0.3794(8) 1.0898(3) 0.0707 1.0000 Uani . . . . . . .
C73 C 0.65838(11) 0.0536(4) 0.9818(2) 0.0293 1.0000 Uani . . . . . . .
C74 C 0.63002(13) 0.0276(5) 0.9570(2) 0.0329 1.0000 Uani . . . . . . .
C75 C 0.62230(14) 0.0311(5) 0.8981(2) 0.0386 1.0000 Uani . . . . . . .
C76 C 0.63335(14) 0.1306(5) 0.8736(2) 0.0366 1.0000 Uani . . . . . . .
C77 C 0.63205(12) 0.2237(4) 0.90922(18) 0.0296 1.0000 Uani . . . . . . .
C78 C 0.65651(12) 0.2602(5) 0.9429(2) 0.0310 1.0000 Uani . . . . . . .
C79 C 0.68718(12) 0.2060(5) 0.9499(2) 0.0402 1.0000 Uani . . . . . . .
C80 C 0.68548(12) 0.0880(5) 0.9549(2) 0.0407 1.0000 Uani . . . . . . .
B1 B 0.61261(12) 0.7424(5) 0.7811(2) 0.0212 1.0000 Uani . . . . . . .
C81 C 0.61077(11) 0.7392(4) 0.84509(18) 0.0237 1.0000 Uani . . . . . . .
C82 C 0.58477(11) 0.7714(4) 0.86734(19) 0.0262 1.0000 Uani . . . . . . .
C83 C 0.58445(12) 0.7818(4) 0.92135(19) 0.0304 1.0000 Uani . . . . . . .
C84 C 0.60994(14) 0.7612(5) 0.9544(2) 0.0386 1.0000 Uani . . . . . . .
C85 C 0.63572(13) 0.7288(5) 0.93321(19) 0.0330 1.0000 Uani . . . . . . .
C86 C 0.63635(12) 0.7180(4) 0.87920(19) 0.0265 1.0000 Uani . . . . . . .
C87 C 0.55663(15) 0.8181(5) 0.9442(2) 0.0419 1.0000 Uani . . . . . . .
C88 C 0.66437(16) 0.7096(7) 0.9677(2) 0.0544 1.0000 Uani . . . . . . .
C89 C 0.63845(10) 0.6601(4) 0.76298(17) 0.0215 1.0000 Uani . . . . . . .
C90 C 0.63977(10) 0.5577(4) 0.78220(18) 0.0254 1.0000 Uani . . . . . . .
C91 C 0.65862(11) 0.4817(4) 0.7648(2) 0.0254 1.0000 Uani . . . . . . .
C92 C 0.67789(11) 0.5050(4) 0.7264(2) 0.0258 1.0000 Uani . . . . . . .
C93 C 0.67703(11) 0.6064(4) 0.70662(19) 0.0248 1.0000 Uani . . . . . . .
C94 C 0.65725(10) 0.6808(4) 0.72349(16) 0.0218 1.0000 Uani . . . . . . .
C95 C 0.65777(13) 0.3727(5) 0.7856(3) 0.0378 1.0000 Uani . . . . . . .
C96 C 0.69778(10) 0.6352(4) 0.66601(18) 0.0326 1.0000 Uani D U . . . . .
C97 C 0.62081(11) 0.8639(4) 0.76784(18) 0.0214 1.0000 Uani . . . . . . .
C98 C 0.65062(12) 0.9008(4) 0.77042(19) 0.0252 1.0000 Uani . . . . . . .
C99 C 0.65814(11) 1.0021(4) 0.75629(19) 0.0251 1.0000 Uani . . . . . . .
C100 C 0.63569(10) 1.0729(5) 0.74011(16) 0.0253 1.0000 Uani . . . . . . .
C101 C 0.60579(11) 1.0428(4) 0.74026(17) 0.0240 1.0000 Uani . . . . . . .
C102 C 0.59851(11) 0.9407(4) 0.75425(17) 0.0240 1.0000 Uani . . . . . . .
C103 C 0.69079(13) 1.0315(5) 0.7575(2) 0.0356 1.0000 Uani . . . . . . .
C104 C 0.58082(13) 1.1166(4) 0.7246(2) 0.0328 1.0000 Uani . . . . . . .
C105 C 0.58128(10) 0.7022(4) 0.74793(16) 0.0201 1.0000 Uani . . . . . . .
C106 C 0.57125(11) 0.7426(4) 0.69822(18) 0.0241 1.0000 Uani . . . . . . .
C107 C 0.54679(10) 0.7037(4) 0.66778(17) 0.0228 1.0000 Uani . . . . . . .
C108 C 0.53130(11) 0.6165(4) 0.68413(19) 0.0258 1.0000 Uani . . . . . . .
C109 C 0.54104(9) 0.5712(5) 0.73188(17) 0.0243 1.0000 Uani . . . . . . .
C110 C 0.56485(10) 0.6159(4) 0.76383(18) 0.0222 1.0000 Uani . . . . . . .
C111 C 0.53775(13) 0.7513(5) 0.6155(2) 0.0343 1.0000 Uani . . . . . . .
C112 C 0.52658(12) 0.4724(5) 0.7487(2) 0.0331 1.0000 Uani . . . . . . .
F1 F 0.53517(9) 0.8585(3) 0.91040(14) 0.0543 1.0000 Uani . . . . . . .
F2 F 0.54317(9) 0.7453(4) 0.97082(16) 0.0648 1.0000 Uani . . . . . . .
F3 F 0.56301(9) 0.8962(4) 0.98000(18) 0.0859 1.0000 Uani . . . . . . .
F4 F 0.66177(10) 0.7215(5) 1.01756(14) 0.0887 1.0000 Uani . . . . . . .
F5 F 0.67406(11) 0.6101(5) 0.96294(18) 0.0923 1.0000 Uani . . . . . . .
F6 F 0.68723(11) 0.7670(6) 0.95455(19) 0.1257 1.0000 Uani . . . . . . .
F7 F 0.63034(9) 0.3322(3) 0.78177(19) 0.0631 1.0000 Uani . . . . . . .
F8 F 0.66613(12) 0.3698(3) 0.83779(17) 0.0797 1.0000 Uani . . . . . . .
F9 F 0.67612(11) 0.3066(3) 0.7657(2) 0.0874 1.0000 Uani . . . . . . .
F10 F 0.7226(2) 0.5824(10) 0.6673(5) 0.0767 0.505(12) Uani D U P . . . .
F11 F 0.6848(2) 0.6322(13) 0.6192(3) 0.0766 0.505(12) Uani D U P . . . .
F12 F 0.7067(3) 0.7353(6) 0.6719(4) 0.0684 0.505(12) Uani D U P . . . .
F110 F 0.7032(3) 0.5540(6) 0.6352(4) 0.0671 0.495(12) Uani D U P . . . .
F111 F 0.6876(2) 0.7070(10) 0.6339(5) 0.0713 0.495(12) Uani D U P . . . .
F112 F 0.72457(19) 0.6634(13) 0.6857(3) 0.0804 0.495(12) Uani D U P . . . .
F13 F 0.70124(8) 1.0739(5) 0.80310(16) 0.0825 1.0000 Uani . . . . . . .
F14 F 0.70889(8) 0.9547(3) 0.7489(2) 0.0723 1.0000 Uani . . . . . . .
F15 F 0.69552(9) 1.1064(3) 0.72184(18) 0.0650 1.0000 Uani . . . . . . .
F16 F 0.59027(9) 1.2045(3) 0.70371(19) 0.0698 1.0000 Uani . . . . . . .
F17 F 0.56087(8) 1.0764(4) 0.68739(16) 0.0696 1.0000 Uani . . . . . . .
F18 F 0.56468(12) 1.1432(4) 0.76288(17) 0.0883 1.0000 Uani . . . . . . .
F19 F 0.55359(10) 0.7094(3) 0.57806(12) 0.0656 1.0000 Uani . . . . . . .
F20 F 0.54356(7) 0.8544(3) 0.61423(12) 0.0368 1.0000 Uani . . . . . . .
F21 F 0.50859(8) 0.7399(3) 0.59958(14) 0.0528 1.0000 Uani . . . . . . .
F22 F 0.50372(8) 0.4409(3) 0.71464(14) 0.0545 1.0000 Uani . . . . . . .
F23 F 0.51553(8) 0.4800(3) 0.79505(13) 0.0488 1.0000 Uani . . . . . . .
F24 F 0.54654(8) 0.3934(3) 0.75285(16) 0.0492 1.0000 Uani . . . . . . .
B2 B 0.40932(12) 0.5970(4) 0.7121(2) 0.0226 1.0000 Uani . . . . . . .
C113 C 0.40528(11) 0.4755(4) 0.73071(19) 0.0249 1.0000 Uani . . . . . . .
C114 C 0.37660(12) 0.4290(4) 0.73040(19) 0.0265 1.0000 Uani . . . . . . .
C115 C 0.37235(13) 0.3269(4) 0.7463(2) 0.0312 1.0000 Uani . . . . . . .
C116 C 0.39723(13) 0.2641(4) 0.7638(2) 0.0301 1.0000 Uani . . . . . . .
C117 C 0.42592(12) 0.3066(4) 0.7627(2) 0.0290 1.0000 Uani . . . . . . .
C118 C 0.42954(12) 0.4093(4) 0.74602(19) 0.0263 1.0000 Uani . . . . . . .
C119 C 0.34136(13) 0.2828(5) 0.7468(2) 0.0384 1.0000 Uani . . . . . . .
C120 C 0.45321(14) 0.2433(5) 0.7817(2) 0.0385 1.0000 Uani . . . . . . .
C121 C 0.43983(10) 0.6540(4) 0.74194(18) 0.0216 1.0000 Uani . . . . . . .
C122 C 0.45121(13) 0.6248(4) 0.7920(2) 0.0314 1.0000 Uani . . . . . . .
C123 C 0.47526(12) 0.6764(5) 0.8190(2) 0.0369 1.0000 Uani . . . . . . .
C124 C 0.48809(12) 0.7647(4) 0.7983(2) 0.0308 1.0000 Uani . . . . . . .
C125 C 0.47671(11) 0.7967(4) 0.74988(19) 0.0236 1.0000 Uani . . . . . . .
C126 C 0.45363(11) 0.7404(4) 0.72165(19) 0.0243 1.0000 Uani . . . . . . .
C127 C 0.48854(14) 0.6357(5) 0.8724(3) 0.0446 1.0000 Uani . . . . . . .
C128 C 0.48924(13) 0.8945(5) 0.7278(2) 0.0373 1.0000 Uani . . . . . . .
C129 C 0.41013(10) 0.5937(4) 0.64843(18) 0.0230 1.0000 Uani . . . . . . .
C130 C 0.43657(10) 0.5718(5) 0.62478(18) 0.0289 1.0000 Uani . . . . . . .
C131 C 0.43700(11) 0.5600(5) 0.57113(19) 0.0331 1.0000 Uani . . . . . . .
C132 C 0.41059(11) 0.5716(5) 0.53847(18) 0.0312 1.0000 Uani . . . . . . .
C133 C 0.38388(11) 0.5918(4) 0.55959(18) 0.0239 1.0000 Uani . . . . . . .
C134 C 0.38377(11) 0.6018(4) 0.61439(18) 0.0226 1.0000 Uani . . . . . . .
C135 C 0.46527(14) 0.5357(7) 0.5471(2) 0.0567 1.0000 Uani . . . . . . .
C136 C 0.35468(13) 0.5973(4) 0.5271(2) 0.0347 1.0000 Uani . . . . . . .
C137 C 0.38200(10) 0.6728(4) 0.72927(16) 0.0209 1.0000 Uani . . . . . . .
C138 C 0.37346(10) 0.7662(4) 0.70410(18) 0.0207 1.0000 Uani . . . . . . .
C139 C 0.35208(11) 0.8335(4) 0.72120(18) 0.0210 1.0000 Uani . . . . . . .
C140 C 0.33750(11) 0.8095(4) 0.7660(2) 0.0270 1.0000 Uani . . . . . . .
C141 C 0.34633(12) 0.7189(4) 0.7925(2) 0.0293 1.0000 Uani . . . . . . .
C142 C 0.36778(12) 0.6522(4) 0.7751(2) 0.0276 1.0000 Uani . . . . . . .
C143 C 0.34633(12) 0.9385(4) 0.69614(19) 0.0263 1.0000 Uani . . . . . . .
C144 C 0.33246(18) 0.6951(6) 0.8423(3) 0.0570 1.0000 Uani . . . . . . .
F25 F 0.31944(9) 0.3538(3) 0.7420(2) 0.0777 1.0000 Uani . . . . . . .
F26 F 0.33800(10) 0.2235(5) 0.78764(17) 0.1071 1.0000 Uani . . . . . . .
F27 F 0.33421(9) 0.2190(3) 0.70562(16) 0.0584 1.0000 Uani . . . . . . .
F28 F 0.44692(10) 0.1462(3) 0.7940(2) 0.0823 1.0000 Uani . . . . . . .
F29 F 0.46840(12) 0.2857(4) 0.82418(17) 0.0901 1.0000 Uani . . . . . . .
F30 F 0.47337(9) 0.2383(4) 0.74763(16) 0.0647 1.0000 Uani . . . . . . .
F31 F 0.47838(9) 0.6950(4) 0.90969(13) 0.0642 1.0000 Uani . . . . . . .
F32 F 0.48083(9) 0.5377(3) 0.88103(15) 0.0567 1.0000 Uani . . . . . . .
F33 F 0.51891(8) 0.6411(3) 0.87715(14) 0.0524 1.0000 Uani . . . . . . .
F34 F 0.51514(12) 0.9239(5) 0.75181(18) 0.1052 1.0000 Uani . . . . . . .
F35 F 0.49448(9) 0.8841(3) 0.67740(15) 0.0575 1.0000 Uani . . . . . . .
F36 F 0.46969(11) 0.9732(3) 0.7270(2) 0.0771 1.0000 Uani . . . . . . .
F37 F 0.48846(8) 0.5156(4) 0.57929(14) 0.0614 1.0000 Uani . . . . . . .
F38 F 0.46157(9) 0.4654(6) 0.5099(2) 0.1106 1.0000 Uani . . . . . . .
F39 F 0.47420(10) 0.6248(5) 0.52100(18) 0.0958 1.0000 Uani . . . . . . .
F40 F 0.35840(9) 0.6043(3) 0.47587(13) 0.0586 1.0000 Uani . . . . . . .
F41 F 0.33843(9) 0.6795(4) 0.53623(16) 0.0739 1.0000 Uani . . . . . . .
F42 F 0.33862(9) 0.5115(4) 0.52965(19) 0.0774 1.0000 Uani . . . . . . .
F43 F 0.34794(7) 0.9354(2) 0.64403(11) 0.0353 1.0000 Uani . . . . . . .
F44 F 0.31949(8) 0.9789(3) 0.70366(13) 0.0422 1.0000 Uani . . . . . . .
F45 F 0.36724(8) 1.0087(3) 0.71499(13) 0.0447 1.0000 Uani . . . . . . .
F46 F 0.30204(11) 0.6869(5) 0.8344(2) 0.0952 1.0000 Uani . . . . . . .
F47 F 0.34273(13) 0.6096(4) 0.86551(18) 0.0920 1.0000 Uani . . . . . . .
F48 F 0.33656(15) 0.7723(4) 0.87582(17) 0.0961 1.0000 Uani . . . . . . .
H21 H 0.6546 0.4344 0.6029 0.0289 1.0000 Uiso R . . . . . .
H62 H 0.5516 0.3503 0.6442 0.0304 1.0000 Uiso R . . . . . .
H61 H 0.5452 0.4178 0.5927 0.0301 1.0000 Uiso R . . . . . .
H72 H 0.5289 0.2158 0.6039 0.0342 1.0000 Uiso R . . . . . .
H71 H 0.5249 0.2785 0.5504 0.0343 1.0000 Uiso R . . . . . .
H81 H 0.5661 0.1206 0.5760 0.0260 1.0000 Uiso R . . . . . .
H92 H 0.5872 0.5530 0.6205 0.0622 1.0000 Uiso R . . . . . .
H93 H 0.6024 0.5072 0.6728 0.0623 1.0000 Uiso R . . . . . .
H91 H 0.6221 0.5642 0.6346 0.0618 1.0000 Uiso R . . . . . .
H111 H 0.6641 0.2529 0.4786 0.0272 1.0000 Uiso R . . . . . .
H151 H 0.6955 0.2957 0.6284 0.0309 1.0000 Uiso R . . . . . .
H172 H 0.6972 0.3311 0.3695 0.0561 1.0000 Uiso R . . . . . .
H173 H 0.7005 0.3935 0.4222 0.0559 1.0000 Uiso R . . . . . .
H171 H 0.6737 0.3135 0.4107 0.0558 1.0000 Uiso R . . . . . .
H183 H 0.7087 0.1415 0.3675 0.0620 1.0000 Uiso R . . . . . .
H181 H 0.7178 0.0796 0.4187 0.0622 1.0000 Uiso R . . . . . .
H182 H 0.6847 0.1215 0.4069 0.0619 1.0000 Uiso R . . . . . .
H191 H 0.7480 0.2856 0.3853 0.0692 1.0000 Uiso R . . . . . .
H192 H 0.7608 0.2123 0.4311 0.0690 1.0000 Uiso R . . . . . .
H193 H 0.7534 0.3308 0.4422 0.0689 1.0000 Uiso R . . . . . .
H202 H 0.7830 0.0581 0.5049 0.0670 1.0000 Uiso R . . . . . .
H203 H 0.7549 0.0357 0.5357 0.0671 1.0000 Uiso R . . . . . .
H201 H 0.7502 0.0649 0.4768 0.0673 1.0000 Uiso R . . . . . .
H223 H 0.7818 0.1398 0.6694 0.0840 1.0000 Uiso R . . . . . .
H221 H 0.7745 0.1087 0.6109 0.0842 1.0000 Uiso R . . . . . .
H222 H 0.7496 0.0967 0.6504 0.0840 1.0000 Uiso R . . . . . .
H231 H 0.7974 0.3156 0.6384 0.0760 1.0000 Uiso R . . . . . .
H232 H 0.7879 0.2885 0.5798 0.0761 1.0000 Uiso R . . . . . .
H233 H 0.7741 0.3882 0.6057 0.0758 1.0000 Uiso R . . . . . .
H242 H 0.7618 0.2995 0.7047 0.0600 1.0000 Uiso R . . . . . .
H243 H 0.7375 0.3675 0.6710 0.0598 1.0000 Uiso R . . . . . .
H241 H 0.7291 0.2549 0.6901 0.0599 1.0000 Uiso R . . . . . .
H263 H 0.6053 0.3487 0.4121 0.0491 1.0000 Uiso R . . . . . .
H261 H 0.6164 0.2890 0.4645 0.0493 1.0000 Uiso R . . . . . .
H262 H 0.5831 0.3356 0.4565 0.0490 1.0000 Uiso R . . . . . .
H271 H 0.5636 0.2842 0.3571 0.0749 1.0000 Uiso R . . . . . .
H272 H 0.5430 0.2400 0.3982 0.0749 1.0000 Uiso R . . . . . .
H273 H 0.5546 0.1651 0.3563 0.0749 1.0000 Uiso R . . . . . .
H283 H 0.6174 0.2010 0.3578 0.0719 1.0000 Uiso R . . . . . .
H281 H 0.6306 0.1393 0.4075 0.0720 1.0000 Uiso R . . . . . .
H282 H 0.6053 0.0878 0.3687 0.0719 1.0000 Uiso R . . . . . .
H301 H 0.5102 -0.0206 0.4242 0.0457 1.0000 Uiso R . . . . . .
H303 H 0.5160 0.0895 0.4499 0.0459 1.0000 Uiso R . . . . . .
H302 H 0.5246 0.0693 0.3930 0.0461 1.0000 Uiso R . . . . . .
H312 H 0.5593 -0.1371 0.4074 0.0549 1.0000 Uiso R . . . . . .
H311 H 0.5899 -0.0765 0.4147 0.0550 1.0000 Uiso R . . . . . .
H313 H 0.5642 -0.0384 0.3735 0.0549 1.0000 Uiso R . . . . . .
H323 H 0.5381 -0.1236 0.4894 0.0460 1.0000 Uiso R . . . . . .
H321 H 0.5690 -0.0826 0.5159 0.0461 1.0000 Uiso R . . . . . .
H322 H 0.5392 -0.0180 0.5207 0.0459 1.0000 Uiso R . . . . . .
H331 H 0.6702 0.1064 0.6075 0.0312 1.0000 Uiso R . . . . . .
H341 H 0.6249 0.0611 0.6319 0.0340 1.0000 Uiso R . . . . . .
H351 H 0.6304 -0.1310 0.6415 0.0421 1.0000 Uiso R . . . . . .
H352 H 0.5996 -0.0930 0.6120 0.0422 1.0000 Uiso R . . . . . .
H361 H 0.6473 -0.1921 0.5678 0.0422 1.0000 Uiso R . . . . . .
H362 H 0.6122 -0.2199 0.5589 0.0421 1.0000 Uiso R . . . . . .
H371 H 0.6086 -0.1189 0.4874 0.0356 1.0000 Uiso R . . . . . .
H381 H 0.6469 -0.0416 0.4541 0.0353 1.0000 Uiso R . . . . . .
H392 H 0.6928 0.0038 0.5006 0.0431 1.0000 Uiso R . . . . . .
H391 H 0.6908 -0.1200 0.5078 0.0432 1.0000 Uiso R . . . . . .
H402 H 0.7052 -0.0077 0.5852 0.0410 1.0000 Uiso R . . . . . .
H401 H 0.6826 -0.1025 0.5922 0.0410 1.0000 Uiso R . . . . . .
H421 H 0.6411 -0.0057 1.1650 0.0361 1.0000 Uiso R . . . . . .
H461 H 0.5331 0.0070 1.1265 0.0552 1.0000 Uiso R . . . . . .
H462 H 0.5380 -0.0589 1.0759 0.0550 1.0000 Uiso R . . . . . .
H472 H 0.5266 0.1609 1.0799 0.0903 1.0000 Uiso R . . . . . .
H471 H 0.5150 0.0843 1.0338 0.0900 1.0000 Uiso R . . . . . .
H481 H 0.5584 0.0957 0.9959 0.0480 1.0000 Uiso R . . . . . .
H491 H 0.5715 -0.1361 1.1662 0.0601 1.0000 Uiso R . . . . . .
H493 H 0.5795 -0.0507 1.2086 0.0603 1.0000 Uiso R . . . . . .
H492 H 0.6039 -0.1328 1.1959 0.0599 1.0000 Uiso R . . . . . .
H511 H 0.6633 0.2640 1.0819 0.0340 1.0000 Uiso R . . . . . .
H551 H 0.6838 -0.0338 1.1170 0.0329 1.0000 Uiso R . . . . . .
H571 H 0.6979 0.4970 1.0680 0.0668 1.0000 Uiso R . . . . . .
H572 H 0.6748 0.4239 1.0924 0.0669 1.0000 Uiso R . . . . . .
H573 H 0.6849 0.3984 1.0371 0.0670 1.0000 Uiso R . . . . . .
H582 H 0.7486 0.4387 1.0553 0.0698 1.0000 Uiso R . . . . . .
H583 H 0.7608 0.3291 1.0767 0.0702 1.0000 Uiso R . . . . . .
H581 H 0.7372 0.3349 1.0271 0.0700 1.0000 Uiso R . . . . . .
H593 H 0.7333 0.4827 1.1443 0.0869 1.0000 Uiso R . . . . . .
H591 H 0.7463 0.3738 1.1643 0.0870 1.0000 Uiso R . . . . . .
H592 H 0.7126 0.4049 1.1725 0.0870 1.0000 Uiso R . . . . . .
H601 H 0.7837 0.2347 1.1985 0.1209 1.0000 Uiso R . . . . . .
H602 H 0.7714 0.1186 1.1985 0.1209 1.0000 Uiso R . . . . . .
H603 H 0.7497 0.2138 1.2076 0.1210 1.0000 Uiso R . . . . . .
H622 H 0.7864 -0.0670 1.0981 0.1179 1.0000 Uiso R . . . . . .
H623 H 0.7860 0.0357 1.1325 0.1179 1.0000 Uiso R . . . . . .
H621 H 0.7729 0.0379 1.0732 0.1180 1.0000 Uiso R . . . . . .
H633 H 0.7598 -0.1453 1.1751 0.0908 1.0000 Uiso R . . . . . .
H631 H 0.7533 -0.0371 1.2014 0.0909 1.0000 Uiso R . . . . . .
H632 H 0.7265 -0.1115 1.1827 0.0908 1.0000 Uiso R . . . . . .
H641 H 0.7457 -0.1733 1.0798 0.0800 1.0000 Uiso R . . . . . .
H642 H 0.7124 -0.1435 1.0899 0.0797 1.0000 Uiso R . . . . . .
H643 H 0.7284 -0.0852 1.0461 0.0802 1.0000 Uiso R . . . . . .
H662 H 0.5465 0.2498 0.8638 0.0729 1.0000 Uiso R . . . . . .
H663 H 0.5760 0.2035 0.8921 0.0728 1.0000 Uiso R . . . . . .
H661 H 0.5447 0.1840 0.9143 0.0730 1.0000 Uiso R . . . . . .
H673 H 0.5154 0.3699 0.9095 0.0861 1.0000 Uiso R . . . . . .
H671 H 0.5286 0.4369 0.9569 0.0860 1.0000 Uiso R . . . . . .
H672 H 0.5201 0.3178 0.9650 0.0859 1.0000 Uiso R . . . . . .
H681 H 0.5629 0.4292 0.8658 0.0940 1.0000 Uiso R . . . . . .
H682 H 0.5729 0.4877 0.9179 0.0941 1.0000 Uiso R . . . . . .
H683 H 0.5948 0.4076 0.8946 0.0938 1.0000 Uiso R . . . . . .
H702 H 0.5698 0.5522 1.0599 0.1642 1.0000 Uiso R . . . . . .
H703 H 0.5484 0.4526 1.0527 0.1639 1.0000 Uiso R . . . . . .
H701 H 0.5570 0.5172 1.0029 0.1641 1.0000 Uiso R . . . . . .
H713 H 0.6230 0.5428 1.0384 0.0921 1.0000 Uiso R . . . . . .
H711 H 0.6354 0.4394 1.0141 0.0921 1.0000 Uiso R . . . . . .
H712 H 0.6119 0.5119 0.9806 0.0921 1.0000 Uiso R . . . . . .
H721 H 0.6085 0.4363 1.1118 0.0979 1.0000 Uiso R . . . . . .
H722 H 0.6170 0.3278 1.0886 0.0979 1.0000 Uiso R . . . . . .
H723 H 0.5839 0.3483 1.1037 0.0980 1.0000 Uiso R . . . . . .
H731 H 0.6636 0.0172 1.0149 0.0383 1.0000 Uiso R . . . . . .
H741 H 0.6190 -0.0254 0.9737 0.0433 1.0000 Uiso R . . . . . .
H752 H 0.6316 -0.0281 0.8831 0.0469 1.0000 Uiso R . . . . . .
H751 H 0.6004 0.0265 0.8906 0.0470 1.0000 Uiso R . . . . . .
H762 H 0.6539 0.1209 0.8651 0.0435 1.0000 Uiso R . . . . . .
H761 H 0.6203 0.1458 0.8421 0.0442 1.0000 Uiso R . . . . . .
H771 H 0.6187 0.2805 0.8946 0.0400 1.0000 Uiso R . . . . . .
H781 H 0.6573 0.3360 0.9489 0.0369 1.0000 Uiso R . . . . . .
H791 H 0.6982 0.2330 0.9817 0.0462 1.0000 Uiso R . . . . . .
H792 H 0.6985 0.2234 0.9207 0.0462 1.0000 Uiso R . . . . . .
H801 H 0.7039 0.0637 0.9748 0.0508 1.0000 Uiso R . . . . . .
H802 H 0.6846 0.0565 0.9203 0.0513 1.0000 Uiso R . . . . . .
H821 H 0.5672 0.7866 0.8456 0.0333 1.0000 Uiso R . . . . . .
H841 H 0.6093 0.7684 0.9903 0.0464 1.0000 Uiso R . . . . . .
H861 H 0.6542 0.6960 0.8658 0.0340 1.0000 Uiso R . . . . . .
H901 H 0.6275 0.5392 0.8085 0.0302 1.0000 Uiso R . . . . . .
H921 H 0.6912 0.4549 0.7144 0.0308 1.0000 Uiso R . . . . . .
H941 H 0.6566 0.7471 0.7081 0.0269 1.0000 Uiso R . . . . . .
H981 H 0.6662 0.8556 0.7824 0.0310 1.0000 Uiso R . . . . . .
H1001 H 0.6407 1.1400 0.7298 0.0320 1.0000 Uiso R . . . . . .
H1021 H 0.5780 0.9231 0.7546 0.0289 1.0000 Uiso R . . . . . .
H1061 H 0.5817 0.7996 0.6856 0.0318 1.0000 Uiso R . . . . . .
H1081 H 0.5150 0.5889 0.6637 0.0323 1.0000 Uiso R . . . . . .
H1101 H 0.5700 0.5872 0.7970 0.0280 1.0000 Uiso R . . . . . .
H1141 H 0.3597 0.4697 0.7201 0.0329 1.0000 Uiso R . . . . . .
H1161 H 0.3946 0.1965 0.7759 0.0391 1.0000 Uiso R . . . . . .
H1181 H 0.4490 0.4352 0.7452 0.0339 1.0000 Uiso R . . . . . .
H1221 H 0.4424 0.5675 0.8074 0.0363 1.0000 Uiso R . . . . . .
H1241 H 0.5038 0.8013 0.8169 0.0350 1.0000 Uiso R . . . . . .
H1261 H 0.4470 0.7626 0.6877 0.0303 1.0000 Uiso R . . . . . .
H1301 H 0.4546 0.5636 0.6462 0.0373 1.0000 Uiso R . . . . . .
H1321 H 0.4107 0.5672 0.5026 0.0389 1.0000 Uiso R . . . . . .
H1341 H 0.3652 0.6143 0.6280 0.0281 1.0000 Uiso R . . . . . .
H1381 H 0.3830 0.7851 0.6746 0.0254 1.0000 Uiso R . . . . . .
H1401 H 0.3226 0.8532 0.7777 0.0330 1.0000 Uiso R . . . . . .
H1421 H 0.3728 0.5910 0.7940 0.0342 1.0000 Uiso R . . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ir1 0.01915(8) 0.02042(9) 0.01382(8) -0.00200(9) 0.00120(6) 0.00270(8)
N1 0.021(2) 0.025(2) 0.0138(19) 0.0002(17) 0.0009(15) 0.0039(16)
O1 0.0184(14) 0.0289(18) 0.0168(14) -0.0018(17) 0.0002(11) 0.0030(16)
O2 0.0206(16) 0.042(2) 0.0372(19) -0.009(2) 0.0007(13) 0.0011(17)
P1 0.0201(6) 0.0249(7) 0.0144(5) -0.0009(5) 0.0014(4) 0.0013(5)
C1 0.022(2) 0.020(3) 0.018(2) -0.0002(19) -0.0011(17) 0.0017(19)
C2 0.022(2) 0.028(3) 0.024(3) -0.007(2) -0.0018(19) 0.001(2)
C3 0.027(3) 0.027(3) 0.020(2) -0.004(2) 0.0006(19) 0.007(2)
C4 0.026(2) 0.025(3) 0.015(2) -0.0024(19) 0.0013(18) 0.005(2)
C5 0.017(2) 0.025(3) 0.016(2) 0.0009(19) -0.0010(17) 0.0007(18)
C6 0.026(3) 0.032(3) 0.017(2) -0.005(2) 0.0042(18) 0.008(2)
C7 0.018(2) 0.037(3) 0.030(3) -0.004(2) 0.007(2) 0.001(2)
C8 0.024(2) 0.023(3) 0.016(2) 0.002(2) 0.0001(16) -0.002(2)
C9 0.028(3) 0.040(3) 0.050(4) -0.023(3) 0.001(2) 0.003(2)
C10 0.021(2) 0.017(2) 0.024(2) -0.004(2) 0.0020(18) 0.0000(18)
C11 0.016(2) 0.025(3) 0.027(3) -0.006(2) 0.0001(18) 0.0047(19)
C12 0.023(2) 0.022(3) 0.027(3) -0.004(2) 0.0035(19) 0.0001(19)
C13 0.015(2) 0.027(3) 0.029(3) -0.004(2) 0.0047(18) -0.0021(18)
C14 0.022(2) 0.019(3) 0.031(3) -0.001(2) 0.0009(19) -0.0027(19)
C15 0.024(2) 0.025(3) 0.024(2) -0.005(2) 0.0026(19) -0.001(2)
C16 0.019(2) 0.038(3) 0.029(3) -0.007(2) 0.007(2) -0.001(2)
C17 0.041(3) 0.038(3) 0.030(3) -0.002(3) 0.015(2) -0.003(3)
C18 0.053(4) 0.041(4) 0.025(3) -0.007(3) 0.004(2) 0.003(3)
C19 0.028(3) 0.067(5) 0.039(3) -0.003(3) 0.015(2) -0.001(3)
C20 0.033(3) 0.047(4) 0.055(4) -0.007(4) 0.005(2) 0.009(3)
C21 0.023(3) 0.039(3) 0.033(3) -0.005(3) 0.000(2) -0.006(2)
C22 0.049(4) 0.065(5) 0.047(4) 0.001(3) -0.016(3) 0.012(3)
C23 0.033(3) 0.071(5) 0.046(4) -0.008(4) -0.001(3) -0.019(3)
C24 0.034(3) 0.056(4) 0.032(3) -0.007(3) -0.010(2) -0.008(3)
C25 0.026(2) 0.045(4) 0.018(2) 0.011(2) 0.0007(18) -0.002(2)
C26 0.030(3) 0.034(3) 0.030(3) 0.013(2) 0.001(2) 0.004(2)
C27 0.039(3) 0.067(5) 0.035(3) 0.021(3) -0.013(3) -0.017(3)
C28 0.051(4) 0.057(5) 0.030(3) -0.002(3) 0.021(3) -0.006(3)
C29 0.019(2) 0.033(3) 0.018(2) -0.003(2) -0.0014(18) 0.001(2)
C30 0.023(2) 0.035(3) 0.030(3) -0.004(2) 0.000(2) -0.003(2)
C31 0.038(3) 0.037(4) 0.029(3) -0.011(3) -0.001(2) 0.003(2)
C32 0.031(3) 0.030(3) 0.028(3) 0.001(2) 0.000(2) -0.008(2)
C33 0.027(3) 0.028(3) 0.020(2) -0.001(2) -0.0062(19) 0.001(2)
C34 0.039(3) 0.036(3) 0.008(2) 0.005(2) -0.0031(19) 0.008(2)
C35 0.033(3) 0.043(4) 0.031(3) 0.014(3) 0.000(2) 0.002(2)
C36 0.035(3) 0.029(3) 0.045(3) 0.009(3) -0.003(2) -0.004(2)
C37 0.029(3) 0.020(3) 0.032(3) -0.010(2) -0.007(2) 0.003(2)
C38 0.035(3) 0.031(3) 0.022(3) -0.005(2) 0.003(2) 0.012(2)
C39 0.030(3) 0.033(3) 0.039(3) -0.002(3) 0.009(2) 0.010(2)
C40 0.023(3) 0.034(3) 0.041(3) 0.001(3) -0.002(2) 0.007(2)
Ir2 0.02797(10) 0.02976(11) 0.01283(8) 0.00064(9) 0.00169(7) 0.00376(9)
N2 0.026(2) 0.044(3) 0.0138(19) 0.0084(19) 0.0028(16) 0.0079(19)
O3 0.035(2) 0.071(3) 0.032(2) 0.017(2) 0.0075(17) 0.020(2)
O4 0.032(2) 0.066(3) 0.060(3) 0.027(3) -0.0134(18) -0.019(2)
P2 0.0349(8) 0.0472(10) 0.0220(7) 0.0028(7) 0.0015(6) 0.0167(7)
C41 0.025(2) 0.028(3) 0.021(2) -0.001(2) -0.0012(17) 0.000(2)
C42 0.031(3) 0.034(3) 0.017(2) 0.007(2) -0.0027(19) 0.003(2)
C43 0.026(3) 0.034(3) 0.019(2) 0.005(2) 0.0025(19) 0.002(2)
C44 0.023(3) 0.041(3) 0.021(2) 0.002(2) 0.0018(19) 0.001(2)
C45 0.026(2) 0.048(4) 0.016(2) 0.003(2) -0.0031(17) 0.001(2)
C46 0.025(3) 0.070(5) 0.027(3) 0.010(3) -0.003(2) -0.002(3)
C47 0.034(3) 0.125(8) 0.058(4) 0.045(5) -0.002(3) 0.008(4)
C48 0.028(3) 0.075(5) 0.028(3) 0.019(3) -0.004(2) -0.002(3)
C49 0.029(3) 0.056(4) 0.032(3) 0.013(3) 0.002(2) -0.002(3)
C50 0.020(2) 0.037(3) 0.016(2) 0.004(2) 0.0010(18) -0.001(2)
C51 0.031(3) 0.038(3) 0.015(2) 0.004(2) -0.0006(19) 0.005(2)
C52 0.033(3) 0.039(3) 0.021(3) -0.001(2) 0.001(2) -0.006(2)
C53 0.026(3) 0.057(4) 0.026(3) 0.013(3) -0.0032(19) -0.006(3)
C54 0.022(2) 0.052(4) 0.035(3) 0.017(3) 0.0000(19) -0.003(3)
C55 0.031(3) 0.030(3) 0.024(3) 0.010(2) 0.002(2) -0.006(2)
C56 0.039(3) 0.042(4) 0.027(3) -0.002(3) 0.002(2) -0.009(3)
C57 0.056(4) 0.028(3) 0.047(4) -0.004(3) 0.005(3) -0.003(3)
C58 0.055(4) 0.050(4) 0.043(4) 0.012(3) 0.015(3) -0.011(3)
C59 0.081(5) 0.055(4) 0.032(3) -0.008(3) -0.005(3) -0.026(4)
C60 0.072(5) 0.097(7) 0.074(5) 0.043(5) -0.049(4) -0.034(5)
C61 0.022(3) 0.050(4) 0.073(5) 0.035(4) 0.007(3) 0.003(3)
C62 0.028(4) 0.075(6) 0.138(8) 0.050(6) 0.022(4) 0.010(4)
C63 0.054(4) 0.058(5) 0.061(5) 0.025(4) -0.019(3) 0.003(3)
C64 0.047(4) 0.054(4) 0.068(5) 0.015(4) 0.027(3) 0.019(3)
C65 0.038(3) 0.067(5) 0.032(3) 0.017(3) -0.004(3) 0.018(3)
C66 0.053(4) 0.072(5) 0.027(3) 0.017(3) -0.006(3) 0.002(3)
C67 0.048(4) 0.082(6) 0.045(4) 0.019(4) -0.005(3) 0.027(4)
C68 0.072(5) 0.067(5) 0.055(4) 0.026(4) 0.013(4) 0.023(4)
C69 0.053(4) 0.062(5) 0.059(4) -0.021(4) 0.004(3) 0.031(4)
C70 0.093(7) 0.113(9) 0.108(8) -0.033(7) 0.012(6) 0.056(6)
C71 0.074(5) 0.045(4) 0.071(5) -0.009(4) 0.004(4) 0.017(4)
C72 0.057(4) 0.117(7) 0.038(4) -0.035(4) 0.003(3) 0.017(4)
C73 0.036(3) 0.025(3) 0.027(2) 0.003(2) 0.007(2) 0.007(2)
C74 0.046(3) 0.031(3) 0.021(3) -0.003(2) 0.002(2) -0.002(2)
C75 0.045(3) 0.043(4) 0.027(3) -0.014(3) 0.001(2) -0.004(3)
C76 0.049(3) 0.041(3) 0.019(3) -0.003(2) 0.002(2) -0.002(3)
C77 0.044(3) 0.036(3) 0.008(2) 0.008(2) 0.003(2) -0.002(2)
C78 0.039(3) 0.033(3) 0.021(3) 0.003(2) 0.008(2) -0.002(2)
C79 0.032(3) 0.060(5) 0.029(3) -0.014(3) 0.008(2) -0.003(3)
C80 0.029(3) 0.053(4) 0.042(3) -0.009(3) 0.011(2) 0.007(3)
B1 0.024(3) 0.023(3) 0.016(2) -0.004(2) 0.000(2) -0.002(2)
C81 0.035(3) 0.019(3) 0.017(2) -0.001(2) -0.0003(19) -0.006(2)
C82 0.031(3) 0.027(3) 0.021(2) 0.001(2) 0.0022(19) -0.006(2)
C83 0.040(3) 0.030(3) 0.021(2) -0.005(2) 0.004(2) -0.012(2)
C84 0.052(4) 0.043(4) 0.021(3) -0.003(3) 0.004(2) -0.019(3)
C85 0.042(3) 0.040(3) 0.017(2) -0.001(2) -0.004(2) -0.004(2)
C86 0.034(3) 0.027(3) 0.018(2) 0.003(2) 0.002(2) 0.000(2)
C87 0.048(4) 0.052(4) 0.027(3) -0.018(3) 0.008(3) -0.014(3)
C88 0.054(4) 0.084(6) 0.024(3) 0.002(3) -0.003(3) 0.005(4)
C89 0.028(2) 0.023(3) 0.012(2) -0.0035(19) -0.0044(17) -0.0034(19)
C90 0.025(2) 0.026(3) 0.025(2) 0.003(2) 0.0019(18) -0.008(2)
C91 0.025(3) 0.024(3) 0.026(3) -0.003(2) -0.004(2) 0.001(2)
C92 0.028(3) 0.024(3) 0.026(3) -0.002(2) 0.001(2) 0.004(2)
C93 0.025(2) 0.031(3) 0.018(2) -0.002(2) -0.0009(18) 0.000(2)
C94 0.027(2) 0.020(2) 0.017(2) 0.001(2) -0.0046(16) -0.002(2)
C95 0.036(3) 0.026(3) 0.051(4) 0.006(3) 0.004(3) -0.001(2)
C96 0.032(3) 0.034(3) 0.031(3) 0.000(2) 0.005(2) 0.002(2)
C97 0.027(2) 0.024(3) 0.014(2) -0.0022(19) 0.0024(18) -0.003(2)
C98 0.035(3) 0.022(3) 0.018(2) -0.005(2) 0.000(2) 0.002(2)
C99 0.030(3) 0.029(3) 0.016(2) -0.006(2) 0.0041(19) -0.002(2)
C100 0.037(2) 0.022(2) 0.017(2) -0.005(2) 0.0047(17) -0.007(3)
C101 0.038(3) 0.023(3) 0.011(2) -0.0013(18) 0.0010(18) 0.001(2)
C102 0.029(3) 0.027(3) 0.015(2) -0.001(2) -0.0002(18) -0.005(2)
C103 0.039(3) 0.025(3) 0.042(3) -0.003(3) 0.000(3) -0.005(2)
C104 0.038(3) 0.028(3) 0.032(3) 0.003(2) 0.001(2) 0.003(2)
C105 0.025(2) 0.022(3) 0.013(2) -0.0048(19) 0.0000(16) 0.0027(19)
C106 0.027(3) 0.026(3) 0.020(2) 0.000(2) 0.0032(19) 0.001(2)
C107 0.025(2) 0.026(3) 0.017(2) -0.004(2) -0.0015(17) 0.004(2)
C108 0.019(2) 0.035(3) 0.023(2) -0.005(2) 0.0024(19) 0.003(2)
C109 0.019(2) 0.029(3) 0.025(2) -0.007(3) 0.0031(16) 0.000(2)
C110 0.020(2) 0.029(3) 0.017(2) -0.001(2) 0.0001(17) 0.0031(19)
C111 0.039(3) 0.042(4) 0.021(3) -0.006(2) -0.005(2) 0.003(3)
C112 0.025(3) 0.041(3) 0.034(3) -0.001(3) 0.007(2) -0.011(2)
F1 0.064(2) 0.057(2) 0.045(2) -0.0014(18) 0.0225(19) 0.0231(19)
F2 0.053(2) 0.089(3) 0.055(2) 0.020(2) 0.0197(19) -0.014(2)
F3 0.052(2) 0.129(4) 0.081(3) -0.074(3) 0.030(2) -0.022(3)
F4 0.072(3) 0.171(6) 0.0199(18) -0.014(2) -0.0131(17) 0.023(3)
F5 0.075(3) 0.144(6) 0.053(3) 0.002(3) -0.016(2) 0.051(3)
F6 0.067(3) 0.241(8) 0.062(3) 0.050(4) -0.035(2) -0.060(4)
F7 0.050(2) 0.031(2) 0.106(3) 0.017(2) -0.006(2) -0.0120(17)
F8 0.129(4) 0.049(3) 0.056(3) 0.028(2) -0.020(3) -0.028(3)
F9 0.101(4) 0.030(2) 0.143(5) 0.024(3) 0.072(3) 0.020(2)
F10 0.060(6) 0.071(7) 0.109(9) 0.049(7) 0.055(6) 0.034(6)
F11 0.068(6) 0.139(11) 0.023(4) 0.008(6) -0.001(4) -0.043(7)
F12 0.097(8) 0.045(5) 0.073(7) -0.017(5) 0.064(6) -0.030(5)
F110 0.092(8) 0.042(6) 0.078(7) -0.017(5) 0.064(6) -0.009(5)
F111 0.073(7) 0.076(8) 0.073(8) 0.056(6) 0.050(6) 0.052(6)
F112 0.049(5) 0.155(12) 0.037(4) -0.002(7) 0.002(4) -0.043(7)
F13 0.048(2) 0.136(4) 0.063(3) -0.036(3) 0.0010(18) -0.039(3)
F14 0.037(2) 0.038(2) 0.146(4) -0.011(3) 0.026(2) 0.0002(18)
F15 0.050(2) 0.067(3) 0.080(3) 0.023(2) 0.017(2) -0.0136(19)
F16 0.062(2) 0.040(3) 0.104(3) 0.036(2) -0.012(2) 0.0050(19)
F17 0.068(2) 0.051(2) 0.080(3) -0.009(3) -0.044(2) 0.012(2)
F18 0.106(4) 0.113(4) 0.048(2) 0.018(3) 0.021(2) 0.078(3)
F19 0.105(3) 0.076(3) 0.0155(15) -0.0023(17) 0.0025(17) 0.038(2)
F20 0.0417(18) 0.037(2) 0.0295(17) 0.0121(14) -0.0076(13) -0.0034(14)
F21 0.053(2) 0.047(2) 0.051(2) 0.0127(17) -0.0350(17) -0.0105(17)
F22 0.051(2) 0.066(3) 0.044(2) 0.0088(19) -0.0071(16) -0.0350(19)
F23 0.051(2) 0.064(3) 0.0344(19) 0.0071(18) 0.0210(16) -0.0109(18)
F24 0.046(2) 0.0281(19) 0.075(3) 0.0082(18) 0.0159(18) -0.0015(15)
B2 0.024(3) 0.024(4) 0.019(3) 0.000(2) 0.003(2) 0.004(2)
C113 0.030(3) 0.026(3) 0.020(2) -0.004(2) 0.008(2) -0.003(2)
C114 0.028(3) 0.030(3) 0.022(3) -0.004(2) 0.0043(19) -0.002(2)
C115 0.043(3) 0.031(3) 0.021(3) -0.010(2) 0.012(2) -0.015(2)
C116 0.047(3) 0.023(3) 0.022(3) -0.006(2) 0.012(2) -0.006(2)
C117 0.043(3) 0.026(3) 0.021(3) -0.001(2) 0.015(2) 0.004(2)
C118 0.032(3) 0.023(3) 0.026(3) -0.001(2) 0.013(2) -0.003(2)
C119 0.042(3) 0.037(4) 0.037(3) -0.001(3) 0.012(3) -0.015(3)
C120 0.049(4) 0.024(3) 0.044(4) 0.005(3) 0.012(3) 0.005(3)
C121 0.021(2) 0.020(3) 0.024(2) -0.0040(19) 0.0013(18) 0.0041(18)
C122 0.042(3) 0.025(3) 0.026(3) 0.010(2) -0.001(2) -0.009(2)
C123 0.042(3) 0.040(3) 0.026(3) 0.004(3) -0.007(2) -0.005(3)
C124 0.031(3) 0.035(3) 0.026(3) -0.002(2) -0.002(2) -0.008(2)
C125 0.023(2) 0.022(3) 0.027(3) -0.002(2) 0.0076(19) 0.001(2)
C126 0.026(3) 0.029(3) 0.018(2) -0.002(2) -0.0004(18) 0.001(2)
C127 0.038(3) 0.035(4) 0.060(4) -0.012(3) 0.003(3) 0.001(3)
C128 0.040(3) 0.045(4) 0.027(3) 0.004(3) 0.003(2) -0.014(3)
C129 0.025(2) 0.021(3) 0.023(2) -0.002(2) 0.0028(18) -0.0004(19)
C130 0.024(2) 0.040(3) 0.022(2) -0.006(3) -0.0002(17) -0.011(3)
C131 0.028(2) 0.046(4) 0.028(2) -0.013(3) 0.0128(19) -0.012(3)
C132 0.040(3) 0.035(3) 0.019(2) -0.004(3) 0.0053(19) -0.013(3)
C133 0.031(2) 0.016(3) 0.024(2) -0.0045(19) -0.0019(18) -0.0031(19)
C134 0.025(2) 0.020(3) 0.023(2) 0.0018(19) 0.0061(19) 0.0003(18)
C135 0.031(3) 0.106(7) 0.035(3) -0.034(4) 0.014(3) -0.023(3)
C136 0.041(3) 0.031(4) 0.031(3) 0.000(2) -0.002(2) 0.000(2)
C137 0.022(2) 0.026(3) 0.015(2) -0.003(2) -0.0014(16) -0.005(2)
C138 0.024(2) 0.022(3) 0.016(2) 0.001(2) 0.0025(17) -0.0081(19)
C139 0.024(2) 0.021(3) 0.017(2) 0.001(2) -0.0025(18) -0.0038(19)
C140 0.022(3) 0.029(3) 0.029(3) 0.000(2) 0.002(2) 0.005(2)
C141 0.040(3) 0.024(3) 0.026(3) 0.005(2) 0.015(2) 0.004(2)
C142 0.036(3) 0.021(3) 0.026(3) 0.001(2) 0.004(2) 0.000(2)
C143 0.034(3) 0.022(3) 0.022(3) -0.001(2) 0.000(2) 0.000(2)
C144 0.086(5) 0.036(4) 0.057(4) 0.012(4) 0.048(4) 0.023(4)
F25 0.042(2) 0.060(3) 0.138(4) -0.027(3) 0.042(3) -0.013(2)
F26 0.070(3) 0.198(6) 0.050(2) 0.063(3) -0.011(2) -0.078(3)
F27 0.052(2) 0.063(3) 0.058(2) -0.014(2) -0.0017(18) -0.0181(19)
F28 0.064(3) 0.039(2) 0.147(5) 0.040(3) 0.026(3) 0.014(2)
F29 0.110(4) 0.091(4) 0.060(3) -0.022(3) -0.040(3) 0.059(3)
F30 0.049(2) 0.086(3) 0.061(3) 0.022(2) 0.0193(19) 0.026(2)
F31 0.066(2) 0.100(3) 0.0279(17) 0.000(2) 0.0131(16) 0.015(2)
F32 0.068(2) 0.054(3) 0.047(2) 0.0244(18) -0.0014(18) -0.0017(19)
F33 0.048(2) 0.065(3) 0.042(2) 0.0043(18) -0.0092(16) 0.0036(17)
F34 0.103(4) 0.135(5) 0.069(3) 0.049(3) -0.039(3) -0.093(4)
F35 0.069(3) 0.060(3) 0.047(2) 0.016(2) 0.0244(19) -0.004(2)
F36 0.109(4) 0.025(2) 0.107(4) 0.013(2) 0.061(3) 0.008(2)
F37 0.0336(19) 0.105(3) 0.046(2) -0.029(2) 0.0041(16) 0.0175(19)
F38 0.045(2) 0.196(6) 0.093(3) -0.109(4) 0.019(2) -0.009(3)
F39 0.054(3) 0.178(6) 0.058(3) 0.029(3) 0.018(2) -0.018(3)
F40 0.065(2) 0.079(3) 0.0281(18) 0.0049(18) -0.0143(16) -0.002(2)
F41 0.059(2) 0.088(3) 0.068(3) -0.034(3) -0.0275(19) 0.044(3)
F42 0.049(2) 0.071(3) 0.103(4) 0.044(3) -0.038(2) -0.031(2)
F43 0.0531(19) 0.0339(19) 0.0188(15) 0.0035(13) 0.0021(13) 0.0025(14)
F44 0.048(2) 0.036(2) 0.044(2) 0.0068(16) 0.0078(15) 0.0182(16)
F45 0.063(2) 0.0298(19) 0.0389(19) 0.0045(16) -0.0086(16) -0.0165(16)
F46 0.090(3) 0.105(4) 0.102(4) 0.026(4) 0.070(3) 0.001(3)
F47 0.155(5) 0.066(3) 0.068(3) 0.044(2) 0.081(3) 0.057(3)
F48 0.189(6) 0.068(3) 0.042(2) 0.001(2) 0.064(3) 0.025(3)

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.034108(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 . N1 . 2.098(4) yes
Ir1 . P1 . 2.3504(12) yes
Ir1 . C33 . 2.214(5) yes
Ir1 . C34 . 2.153(5) yes
Ir1 . C37 . 2.190(5) yes
Ir1 . C38 . 2.138(5) yes
N1 . C1 . 1.370(6) yes
N1 . C5 . 1.358(6) yes
O1 . P1 . 1.641(3) yes
O1 . C8 . 1.451(5) yes
O2 . C13 . 1.380(5) yes
O2 . C20 . 1.437(8) yes
P1 . C25 . 1.872(5) yes
P1 . C29 . 1.874(5) yes
C1 . C2 . 1.398(7) yes
C1 . C10 . 1.479(6) yes
C2 . C3 . 1.389(7) yes
C2 . H21 . 0.927 no
C3 . C4 . 1.388(7) yes
C3 . C9 . 1.499(7) yes
C4 . C5 . 1.375(7) yes
C4 . C6 . 1.505(7) yes
C5 . C8 . 1.511(6) yes
C6 . C7 . 1.535(7) yes
C6 . H62 . 0.974 no
C6 . H61 . 0.965 no
C7 . C8 . 1.543(7) yes
C7 . H72 . 0.969 no
C7 . H71 . 0.969 no
C8 . H81 . 0.967 no
C9 . H92 . 0.958 no
C9 . H93 . 0.949 no
C9 . H91 . 0.957 no
C10 . C11 . 1.387(7) yes
C10 . C15 . 1.393(7) yes
C11 . C12 . 1.412(7) yes
C11 . H111 . 0.941 no
C12 . C13 . 1.393(7) yes
C12 . C16 . 1.553(7) yes
C13 . C14 . 1.433(7) yes
C14 . C15 . 1.392(7) yes
C14 . C21 . 1.534(7) yes
C15 . H151 . 0.932 no
C16 . C17 . 1.536(8) yes
C16 . C18 . 1.521(8) yes
C16 . C19 . 1.540(7) yes
C17 . H172 . 0.959 no
C17 . H173 . 0.963 no
C17 . H171 . 0.964 no
C18 . H183 . 0.955 no
C18 . H181 . 0.956 no
C18 . H182 . 0.960 no
C19 . H191 . 0.959 no
C19 . H192 . 0.958 no
C19 . H193 . 0.962 no
C20 . H202 . 0.956 no
C20 . H203 . 0.960 no
C20 . H201 . 0.953 no
C21 . C22 . 1.542(9) yes
C21 . C23 . 1.527(8) yes
C21 . C24 . 1.525(8) yes
C22 . H223 . 0.958 no
C22 . H221 . 0.954 no
C22 . H222 . 0.959 no
C23 . H231 . 0.957 no
C23 . H232 . 0.959 no
C23 . H233 . 0.968 no
C24 . H242 . 0.958 no
C24 . H243 . 0.963 no
C24 . H241 . 0.959 no
C25 . C26 . 1.517(8) yes
C25 . C27 . 1.535(7) yes
C25 . C28 . 1.533(8) yes
C26 . H263 . 0.968 no
C26 . H261 . 0.960 no
C26 . H262 . 0.965 no
C27 . H271 . 0.956 no
C27 . H272 . 0.959 no
C27 . H273 . 0.953 no
C28 . H283 . 0.958 no
C28 . H281 . 0.960 no
C28 . H282 . 0.962 no
C29 . C30 . 1.543(7) yes
C29 . C31 . 1.537(7) yes
C29 . C32 . 1.540(7) yes
C30 . H301 . 0.953 no
C30 . H303 . 0.957 no
C30 . H302 . 0.961 no
C31 . H312 . 0.955 no
C31 . H311 . 0.953 no
C31 . H313 . 0.953 no
C32 . H323 . 0.954 no
C32 . H321 . 0.954 no
C32 . H322 . 0.960 no
C33 . C34 . 1.401(7) yes
C33 . C40 . 1.510(7) yes
C33 . H331 . 0.984 no
C34 . C35 . 1.502(8) yes
C34 . H341 . 0.980 no
C35 . C36 . 1.533(8) yes
C35 . H351 . 0.962 no
C35 . H352 . 0.965 no
C36 . C37 . 1.503(8) yes
C36 . H361 . 0.973 no
C36 . H362 . 0.974 no
C37 . C38 . 1.402(8) yes
C37 . H371 . 0.973 no
C38 . C39 . 1.516(7) yes
C38 . H381 . 0.978 no
C39 . C40 . 1.528(8) yes
C39 . H392 . 0.970 no
C39 . H391 . 0.973 no
C40 . H402 . 0.976 no
C40 . H401 . 0.971 no
Ir2 . N2 . 2.103(4) yes
Ir2 . P2 . 2.3455(14) yes
Ir2 . C73 . 2.221(5) yes
Ir2 . C74 . 2.167(6) yes
Ir2 . C77 . 2.169(4) yes
Ir2 . C78 . 2.139(5) yes
N2 . C41 . 1.376(6) yes
N2 . C45 . 1.349(6) yes
O3 . P2 . 1.614(5) yes
O3 . C48 . 1.421(8) yes
O4 . C53 . 1.382(6) yes
O4 . C60 . 1.444(8) yes
P2 . C65 . 1.896(6) yes
P2 . C69 . 1.891(7) yes
C41 . C42 . 1.383(7) yes
C41 . C50 . 1.491(7) yes
C42 . C43 . 1.386(7) yes
C42 . H421 . 0.930 no
C43 . C44 . 1.394(7) yes
C43 . C49 . 1.505(7) yes
C44 . C45 . 1.372(7) yes
C44 . C46 . 1.501(7) yes
C45 . C48 . 1.500(7) yes
C46 . C47 . 1.554(9) yes
C46 . H461 . 0.963 no
C46 . H462 . 0.966 no
C47 . C48 . 1.520(9) yes
C47 . H472 . 0.974 no
C47 . H471 . 0.967 no
C48 . H481 . 0.977 no
C49 . H491 . 0.954 no
C49 . H493 . 0.957 no
C49 . H492 . 0.954 no
C50 . C51 . 1.381(7) yes
C50 . C55 . 1.400(7) yes
C51 . C52 . 1.392(7) yes
C51 . H511 . 0.925 no
C52 . C53 . 1.406(8) yes
C52 . C56 . 1.541(8) yes
C53 . C54 . 1.411(9) yes
C54 . C55 . 1.396(7) yes
C54 . C61 . 1.546(9) yes
C55 . H551 . 0.932 no
C56 . C57 . 1.501(9) yes
C56 . C58 . 1.551(8) yes
C56 . C59 . 1.538(8) yes
C57 . H571 . 0.959 no
C57 . H572 . 0.960 no
C57 . H573 . 0.963 no
C58 . H582 . 0.962 no
C58 . H583 . 0.963 no
C58 . H581 . 0.955 no
C59 . H593 . 0.962 no
C59 . H591 . 0.962 no
C59 . H592 . 0.965 no
C60 . H601 . 0.957 no
C60 . H602 . 0.963 no
C60 . H603 . 0.961 no
C61 . C62 . 1.545(8) yes
C61 . C63 . 1.561(9) yes
C61 . C64 . 1.530(11) yes
C62 . H622 . 0.961 no
C62 . H623 . 0.966 no
C62 . H621 . 0.958 no
C63 . H633 . 0.961 no
C63 . H631 . 0.956 no
C63 . H632 . 0.958 no
C64 . H641 . 0.959 no
C64 . H642 . 0.959 no
C64 . H643 . 0.962 no
C65 . C66 . 1.543(10) yes
C65 . C67 . 1.547(9) yes
C65 . C68 . 1.529(10) yes
C66 . H662 . 0.956 no
C66 . H663 . 0.956 no
C66 . H661 . 0.960 no
C67 . H673 . 0.955 no
C67 . H671 . 0.963 no
C67 . H672 . 0.963 no
C68 . H681 . 0.959 no
C68 . H682 . 0.959 no
C68 . H683 . 0.958 no
C69 . C70 . 1.532(10) yes
C69 . C71 . 1.537(11) yes
C69 . C72 . 1.534(11) yes
C70 . H702 . 0.965 no
C70 . H703 . 0.970 no
C70 . H701 . 0.962 no
C71 . H713 . 0.962 no
C71 . H711 . 0.963 no
C71 . H712 . 0.966 no
C72 . H721 . 0.958 no
C72 . H722 . 0.962 no
C72 . H723 . 0.960 no
C73 . C74 . 1.394(7) yes
C73 . C80 . 1.506(7) yes
C73 . H731 . 0.975 no
C74 . C75 . 1.517(7) yes
C74 . H741 . 0.958 no
C75 . C76 . 1.515(8) yes
C75 . H752 . 0.958 no
C75 . H751 . 0.973 no
C76 . C77 . 1.501(8) yes
C76 . H762 . 0.962 no
C76 . H761 . 0.969 no
C77 . C78 . 1.400(7) yes
C77 . H771 . 0.986 no
C78 . C79 . 1.519(8) yes
C78 . H781 . 0.977 no
C79 . C80 . 1.510(10) yes
C79 . H791 . 0.974 no
C79 . H792 . 0.968 no
C80 . H801 . 0.970 no
C80 . H802 . 0.971 no
B1 . C81 . 1.652(7) yes
B1 . C89 . 1.650(7) yes
B1 . C97 . 1.631(8) yes
B1 . C105 . 1.640(7) yes
C81 . C82 . 1.394(7) yes
C81 . C86 . 1.391(7) yes
C82 . C83 . 1.394(7) yes
C82 . H821 . 0.936 no
C83 . C84 . 1.372(8) yes
C83 . C87 . 1.487(8) yes
C84 . C85 . 1.374(8) yes
C84 . H841 . 0.928 no
C85 . C86 . 1.395(7) yes
C85 . C88 . 1.496(8) yes
C86 . H861 . 0.934 no
C87 . F1 . 1.328(7) yes
C87 . F2 . 1.326(7) yes
C87 . F3 . 1.365(7) yes
C88 . F4 . 1.305(7) yes
C88 . F5 . 1.347(9) yes
C88 . F6 . 1.317(8) yes
C89 . C90 . 1.393(7) yes
C89 . C94 . 1.396(6) yes
C90 . C91 . 1.380(7) yes
C90 . H901 . 0.936 no
C91 . C92 . 1.394(7) yes
C91 . C95 . 1.488(8) yes
C92 . C93 . 1.386(7) yes
C92 . H921 . 0.939 no
C93 . C94 . 1.387(7) yes
C93 . C96 . 1.498(7) yes
C94 . H941 . 0.931 no
C95 . F7 . 1.315(7) yes
C95 . F8 . 1.356(7) yes
C95 . F9 . 1.307(7) yes
C96 . F10 . 1.286(7) yes
C96 . F11 . 1.281(7) yes
C96 . F12 . 1.339(7) yes
C96 . F110 . 1.337(7) yes
C96 . F111 . 1.283(7) yes
C96 . F112 . 1.296(7) yes
C97 . C98 . 1.397(7) yes
C97 . C102 . 1.410(7) yes
C98 . C99 . 1.388(7) yes
C98 . H981 . 0.928 no
C99 . C100 . 1.377(7) yes
C99 . C103 . 1.491(7) yes
C100 . C101 . 1.379(7) yes
C100 . H1001 . 0.928 no
C101 . C102 . 1.395(7) yes
C101 . C104 . 1.477(7) yes
C102 . H1021 . 0.935 no
C103 . F13 . 1.330(7) yes
C103 . F14 . 1.296(7) yes
C103 . F15 . 1.352(7) yes
C104 . F16 . 1.326(7) yes
C104 . F17 . 1.340(7) yes
C104 . F18 . 1.311(7) yes
C105 . C106 . 1.408(6) yes
C105 . C110 . 1.400(7) yes
C106 . C107 . 1.367(7) yes
C106 . H1061 . 0.935 no
C107 . C108 . 1.390(7) yes
C107 . C111 . 1.493(7) yes
C108 . C109 . 1.386(7) yes
C108 . H1081 . 0.922 no
C109 . C110 . 1.394(6) yes
C109 . C112 . 1.494(8) yes
C110 . H1101 . 0.934 no
C111 . F19 . 1.351(6) yes
C111 . F20 . 1.337(7) yes
C111 . F21 . 1.325(6) yes
C112 . F22 . 1.335(6) yes
C112 . F23 . 1.332(6) yes
C112 . F24 . 1.336(7) yes
B2 . C113 . 1.633(8) yes
B2 . C121 . 1.656(7) yes
B2 . C129 . 1.638(7) yes
B2 . C137 . 1.640(7) yes
C113 . C114 . 1.401(7) yes
C113 . C118 . 1.393(7) yes
C114 . C115 . 1.381(8) yes
C114 . H1141 . 0.929 no
C115 . C116 . 1.400(8) yes
C115 . C119 . 1.484(8) yes
C116 . C117 . 1.383(8) yes
C116 . H1161 . 0.926 no
C117 . C118 . 1.390(7) yes
C117 . C120 . 1.495(8) yes
C118 . H1181 . 0.924 no
C119 . F25 . 1.324(8) yes
C119 . F26 . 1.310(7) yes
C119 . F27 . 1.347(7) yes
C120 . F28 . 1.313(7) yes
C120 . F29 . 1.340(8) yes
C120 . F30 . 1.308(7) yes
C121 . C122 . 1.385(7) yes
C121 . C126 . 1.383(7) yes
C122 . C123 . 1.381(7) yes
C122 . H1221 . 0.935 no
C123 . C124 . 1.387(8) yes
C123 . C127 . 1.531(9) yes
C124 . C125 . 1.359(7) yes
C124 . H1241 . 0.929 no
C125 . C126 . 1.394(7) yes
C125 . C128 . 1.496(8) yes
C126 . H1261 . 0.935 no
C127 . F31 . 1.329(7) yes
C127 . F32 . 1.317(7) yes
C127 . F33 . 1.341(7) yes
C128 . F34 . 1.305(7) yes
C128 . F35 . 1.342(7) yes
C128 . F36 . 1.323(7) yes
C129 . C130 . 1.397(7) yes
C129 . C134 . 1.394(7) yes
C130 . C131 . 1.387(7) yes
C130 . H1301 . 0.930 no
C131 . C132 . 1.381(7) yes
C131 . C135 . 1.479(7) yes
C132 . C133 . 1.371(7) yes
C132 . H1321 . 0.923 no
C133 . C134 . 1.412(7) yes
C133 . C136 . 1.472(7) yes
C134 . H1341 . 0.935 no
C135 . F37 . 1.281(7) yes
C135 . F38 . 1.308(7) yes
C135 . F39 . 1.393(9) yes
C136 . F40 . 1.344(7) yes
C136 . F41 . 1.303(7) yes
C136 . F42 . 1.307(7) yes
C137 . C138 . 1.388(7) yes
C137 . C142 . 1.409(7) yes
C138 . C139 . 1.379(7) yes
C138 . H1381 . 0.931 no
C139 . C140 . 1.404(7) yes
C139 . C143 . 1.495(7) yes
C140 . C141 . 1.377(7) yes
C140 . H1401 . 0.933 no
C141 . C142 . 1.380(7) yes
C141 . C144 . 1.500(8) yes
C142 . H1421 . 0.934 no
C143 . F43 . 1.346(6) yes
C143 . F44 . 1.325(6) yes
C143 . F45 . 1.344(6) yes
C144 . F46 . 1.347(9) yes
C144 . F47 . 1.301(8) yes
C144 . F48 . 1.306(9) 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
N1 . Ir1 . P1 . 87.88(11) yes
N1 . Ir1 . C33 . 88.53(17) yes
P1 . Ir1 . C33 . 172.87(13) yes
N1 . Ir1 . C34 . 89.13(18) yes
P1 . Ir1 . C34 . 136.34(15) yes
C33 . Ir1 . C34 . 37.40(19) yes
N1 . Ir1 . C37 . 166.58(18) yes
P1 . Ir1 . C37 . 95.24(13) yes
C33 . Ir1 . C37 . 86.89(19) yes
C34 . Ir1 . C37 . 79.6(2) yes
N1 . Ir1 . C38 . 152.80(18) yes
P1 . Ir1 . C38 . 105.76(14) yes
C33 . Ir1 . C38 . 80.05(19) yes
C34 . Ir1 . C38 . 96.3(2) yes
C37 . Ir1 . C38 . 37.8(2) yes
Ir1 . N1 . C1 . 126.0(3) yes
Ir1 . N1 . C5 . 117.9(3) yes
C1 . N1 . C5 . 116.0(4) yes
P1 . O1 . C8 . 120.0(3) yes
C13 . O2 . C20 . 114.5(4) yes
Ir1 . P1 . O1 . 106.47(11) yes
Ir1 . P1 . C25 . 116.38(15) yes
O1 . P1 . C25 . 100.4(2) yes
Ir1 . P1 . C29 . 119.58(16) yes
O1 . P1 . C29 . 98.8(2) yes
C25 . P1 . C29 . 111.4(2) yes
N1 . C1 . C2 . 120.2(4) yes
N1 . C1 . C10 . 120.4(4) yes
C2 . C1 . C10 . 119.4(4) yes
C1 . C2 . C3 . 123.1(5) yes
C1 . C2 . H21 . 118.2 no
C3 . C2 . H21 . 118.7 no
C2 . C3 . C4 . 115.8(4) yes
C2 . C3 . C9 . 122.2(5) yes
C4 . C3 . C9 . 121.9(4) yes
C3 . C4 . C5 . 119.4(4) yes
C3 . C4 . C6 . 129.4(4) yes
C5 . C4 . C6 . 111.2(4) yes
C4 . C5 . N1 . 125.4(4) yes
C4 . C5 . C8 . 112.1(4) yes
N1 . C5 . C8 . 122.5(4) yes
C4 . C6 . C7 . 104.7(4) yes
C4 . C6 . H62 . 109.8 no
C7 . C6 . H62 . 110.3 no
C4 . C6 . H61 . 111.0 no
C7 . C6 . H61 . 111.9 no
H62 . C6 . H61 . 109.1 no
C6 . C7 . C8 . 107.8(4) yes
C6 . C7 . H72 . 109.2 no
C8 . C7 . H72 . 108.8 no
C6 . C7 . H71 . 109.9 no
C8 . C7 . H71 . 111.4 no
H72 . C7 . H71 . 109.6 no
C7 . C8 . C5 . 103.8(4) yes
C7 . C8 . O1 . 108.1(4) yes
C5 . C8 . O1 . 109.4(4) yes
C7 . C8 . H81 . 111.9 no
C5 . C8 . H81 . 112.3 no
O1 . C8 . H81 . 111.0 no
C3 . C9 . H92 . 110.3 no
C3 . C9 . H93 . 109.5 no
H92 . C9 . H93 . 109.5 no
C3 . C9 . H91 . 109.3 no
H92 . C9 . H91 . 109.3 no
H93 . C9 . H91 . 109.0 no
C1 . C10 . C11 . 121.7(4) yes
C1 . C10 . C15 . 119.3(4) yes
C11 . C10 . C15 . 118.9(4) yes
C10 . C11 . C12 . 122.0(4) yes
C10 . C11 . H111 . 118.9 no
C12 . C11 . H111 . 119.0 no
C11 . C12 . C13 . 116.3(4) yes
C11 . C12 . C16 . 117.6(4) yes
C13 . C12 . C16 . 125.9(4) yes
C12 . C13 . O2 . 120.7(4) yes
C12 . C13 . C14 . 122.8(4) yes
O2 . C13 . C14 . 116.4(4) yes
C13 . C14 . C15 . 116.2(4) yes
C13 . C14 . C21 . 122.4(4) yes
C15 . C14 . C21 . 121.4(5) yes
C10 . C15 . C14 . 122.3(5) yes
C10 . C15 . H151 . 118.4 no
C14 . C15 . H151 . 119.3 no
C12 . C16 . C17 . 108.2(4) yes
C12 . C16 . C18 . 111.7(4) yes
C17 . C16 . C18 . 108.5(4) yes
C12 . C16 . C19 . 112.5(4) yes
C17 . C16 . C19 . 105.0(5) yes
C18 . C16 . C19 . 110.6(5) yes
C16 . C17 . H172 . 109.6 no
C16 . C17 . H173 . 110.0 no
H172 . C17 . H173 . 108.9 no
C16 . C17 . H171 . 110.0 no
H172 . C17 . H171 . 109.1 no
H173 . C17 . H171 . 109.2 no
C16 . C18 . H183 . 109.9 no
C16 . C18 . H181 . 110.5 no
H183 . C18 . H181 . 108.6 no
C16 . C18 . H182 . 110.1 no
H183 . C18 . H182 . 108.6 no
H181 . C18 . H182 . 109.1 no
C16 . C19 . H191 . 109.1 no
C16 . C19 . H192 . 109.5 no
H191 . C19 . H192 . 109.4 no
C16 . C19 . H193 . 109.4 no
H191 . C19 . H193 . 109.2 no
H192 . C19 . H193 . 110.3 no
O2 . C20 . H202 . 109.5 no
O2 . C20 . H203 . 110.0 no
H202 . C20 . H203 . 109.5 no
O2 . C20 . H201 . 109.6 no
H202 . C20 . H201 . 109.8 no
H203 . C20 . H201 . 108.5 no
C14 . C21 . C22 . 110.4(4) yes
C14 . C21 . C23 . 110.7(5) yes
C22 . C21 . C23 . 109.2(5) yes
C14 . C21 . C24 . 111.2(4) yes
C22 . C21 . C24 . 107.3(5) yes
C23 . C21 . C24 . 107.9(5) yes
C21 . C22 . H223 . 109.9 no
C21 . C22 . H221 . 109.5 no
H223 . C22 . H221 . 109.1 no
C21 . C22 . H222 . 108.6 no
H223 . C22 . H222 . 109.2 no
H221 . C22 . H222 . 110.5 no
C21 . C23 . H231 . 109.5 no
C21 . C23 . H232 . 109.8 no
H231 . C23 . H232 . 109.1 no
C21 . C23 . H233 . 108.8 no
H231 . C23 . H233 . 109.3 no
H232 . C23 . H233 . 110.4 no
C21 . C24 . H242 . 110.2 no
C21 . C24 . H243 . 108.7 no
H242 . C24 . H243 . 109.9 no
C21 . C24 . H241 . 108.9 no
H242 . C24 . H241 . 109.6 no
H243 . C24 . H241 . 109.6 no
P1 . C25 . C26 . 106.9(3) yes
P1 . C25 . C27 . 115.7(4) yes
C26 . C25 . C27 . 107.7(5) yes
P1 . C25 . C28 . 107.4(4) yes
C26 . C25 . C28 . 109.2(4) yes
C27 . C25 . C28 . 109.8(5) yes
C25 . C26 . H263 . 108.7 no
C25 . C26 . H261 . 108.7 no
H263 . C26 . H261 . 110.2 no
C25 . C26 . H262 . 108.8 no
H263 . C26 . H262 . 109.9 no
H261 . C26 . H262 . 110.6 no
C25 . C27 . H271 . 108.9 no
C25 . C27 . H272 . 109.0 no
H271 . C27 . H272 . 109.4 no
C25 . C27 . H273 . 109.5 no
H271 . C27 . H273 . 110.4 no
H272 . C27 . H273 . 109.6 no
C25 . C28 . H283 . 109.3 no
C25 . C28 . H281 . 109.9 no
H283 . C28 . H281 . 109.1 no
C25 . C28 . H282 . 109.1 no
H283 . C28 . H282 . 109.8 no
H281 . C28 . H282 . 109.5 no
P1 . C29 . C30 . 113.7(4) yes
P1 . C29 . C31 . 111.0(3) yes
C30 . C29 . C31 . 108.9(4) yes
P1 . C29 . C32 . 106.1(3) yes
C30 . C29 . C32 . 104.8(4) yes
C31 . C29 . C32 . 112.2(4) yes
C29 . C30 . H301 . 108.2 no
C29 . C30 . H303 . 110.6 no
H301 . C30 . H303 . 109.4 no
C29 . C30 . H302 . 109.5 no
H301 . C30 . H302 . 109.8 no
H303 . C30 . H302 . 109.3 no
C29 . C31 . H312 . 109.0 no
C29 . C31 . H311 . 110.6 no
H312 . C31 . H311 . 108.9 no
C29 . C31 . H313 . 109.8 no
H312 . C31 . H313 . 109.3 no
H311 . C31 . H313 . 109.3 no
C29 . C32 . H323 . 110.0 no
C29 . C32 . H321 . 109.1 no
H323 . C32 . H321 . 109.5 no
C29 . C32 . H322 . 108.3 no
H323 . C32 . H322 . 109.6 no
H321 . C32 . H322 . 110.3 no
Ir1 . C33 . C34 . 69.0(3) yes
Ir1 . C33 . C40 . 112.6(3) yes
C34 . C33 . C40 . 124.6(5) yes
Ir1 . C33 . H331 . 112.3 no
C34 . C33 . H331 . 114.9 no
C40 . C33 . H331 . 114.4 no
Ir1 . C34 . C33 . 73.6(3) yes
Ir1 . C34 . C35 . 110.3(3) yes
C33 . C34 . C35 . 126.1(5) yes
Ir1 . C34 . H341 . 109.8 no
C33 . C34 . H341 . 115.1 no
C35 . C34 . H341 . 113.3 no
C34 . C35 . C36 . 112.3(4) yes
C34 . C35 . H351 . 109.6 no
C36 . C35 . H351 . 109.7 no
C34 . C35 . H352 . 108.0 no
C36 . C35 . H352 . 107.8 no
H351 . C35 . H352 . 109.4 no
C35 . C36 . C37 . 111.4(5) yes
C35 . C36 . H361 . 108.0 no
C37 . C36 . H361 . 108.8 no
C35 . C36 . H362 . 108.4 no
C37 . C36 . H362 . 110.7 no
H361 . C36 . H362 . 109.5 no
Ir1 . C37 . C36 . 113.6(4) yes
Ir1 . C37 . C38 . 69.1(3) yes
C36 . C37 . C38 . 125.4(5) yes
Ir1 . C37 . H371 . 113.2 no
C36 . C37 . H371 . 113.5 no
C38 . C37 . H371 . 113.9 no
Ir1 . C38 . C37 . 73.1(3) yes
Ir1 . C38 . C39 . 110.6(4) yes
C37 . C38 . C39 . 124.8(5) yes
Ir1 . C38 . H381 . 111.5 no
C37 . C38 . H381 . 114.5 no
C39 . C38 . H381 . 114.2 no
C38 . C39 . C40 . 112.6(4) yes
C38 . C39 . H392 . 107.7 no
C40 . C39 . H392 . 106.9 no
C38 . C39 . H391 . 109.9 no
C40 . C39 . H391 . 109.8 no
H392 . C39 . H391 . 109.8 no
C39 . C40 . C33 . 112.0(4) yes
C39 . C40 . H402 . 108.1 no
C33 . C40 . H402 . 109.0 no
C39 . C40 . H401 . 108.7 no
C33 . C40 . H401 . 109.6 no
H402 . C40 . H401 . 109.3 no
N2 . Ir2 . P2 . 89.72(12) yes
N2 . Ir2 . C73 . 88.38(18) yes
P2 . Ir2 . C73 . 170.79(14) yes
N2 . Ir2 . C74 . 89.53(19) yes
P2 . Ir2 . C74 . 133.99(16) yes
C73 . Ir2 . C74 . 37.0(2) yes
N2 . Ir2 . C77 . 167.84(19) yes
P2 . Ir2 . C77 . 93.17(15) yes
C73 . Ir2 . C77 . 86.9(2) yes
C74 . Ir2 . C77 . 80.0(2) yes
N2 . Ir2 . C78 . 151.37(18) yes
P2 . Ir2 . C78 . 105.28(16) yes
C73 . Ir2 . C78 . 80.3(2) yes
C74 . Ir2 . C78 . 96.7(2) yes
C77 . Ir2 . C78 . 37.9(2) yes
Ir2 . N2 . C41 . 125.5(3) yes
Ir2 . N2 . C45 . 117.8(3) yes
C41 . N2 . C45 . 116.0(4) yes
P2 . O3 . C48 . 121.6(4) yes
C53 . O4 . C60 . 113.3(5) yes
Ir2 . P2 . O3 . 106.93(17) yes
Ir2 . P2 . C65 . 119.6(2) yes
O3 . P2 . C65 . 99.4(3) yes
Ir2 . P2 . C69 . 117.6(2) yes
O3 . P2 . C69 . 99.8(3) yes
C65 . P2 . C69 . 109.7(3) yes
N2 . C41 . C42 . 120.0(4) yes
N2 . C41 . C50 . 120.9(4) yes
C42 . C41 . C50 . 119.1(4) yes
C41 . C42 . C43 . 123.5(4) yes
C41 . C42 . H421 . 118.1 no
C43 . C42 . H421 . 118.4 no
C42 . C43 . C44 . 115.5(5) yes
C42 . C43 . C49 . 123.5(4) yes
C44 . C43 . C49 . 121.0(5) yes
C43 . C44 . C45 . 119.3(5) yes
C43 . C44 . C46 . 129.1(5) yes
C45 . C44 . C46 . 111.6(4) yes
C44 . C45 . N2 . 125.3(4) yes
C44 . C45 . C48 . 110.6(4) yes
N2 . C45 . C48 . 124.2(5) yes
C44 . C46 . C47 . 101.5(5) yes
C44 . C46 . H461 . 112.1 no
C47 . C46 . H461 . 112.4 no
C44 . C46 . H462 . 109.7 no
C47 . C46 . H462 . 111.2 no
H461 . C46 . H462 . 109.7 no
C46 . C47 . C48 . 105.9(5) yes
C46 . C47 . H472 . 110.4 no
C48 . C47 . H472 . 109.8 no
C46 . C47 . H471 . 111.6 no
C48 . C47 . H471 . 110.3 no
H472 . C47 . H471 . 108.8 no
C47 . C48 . C45 . 103.5(5) yes
C47 . C48 . O3 . 108.1(6) yes
C45 . C48 . O3 . 113.0(5) yes
C47 . C48 . H481 . 110.3 no
C45 . C48 . H481 . 109.6 no
O3 . C48 . H481 . 112.0 no
C43 . C49 . H491 . 109.2 no
C43 . C49 . H493 . 108.6 no
H491 . C49 . H493 . 109.0 no
C43 . C49 . H492 . 110.6 no
H491 . C49 . H492 . 109.8 no
H493 . C49 . H492 . 109.5 no
C41 . C50 . C51 . 123.7(5) yes
C41 . C50 . C55 . 117.7(5) yes
C51 . C50 . C55 . 118.6(4) yes
C50 . C51 . C52 . 122.5(5) yes
C50 . C51 . H511 . 118.6 no
C52 . C51 . H511 . 118.9 no
C51 . C52 . C53 . 116.5(5) yes
C51 . C52 . C56 . 121.1(5) yes
C53 . C52 . C56 . 122.4(5) yes
C52 . C53 . O4 . 117.3(5) yes
C52 . C53 . C54 . 122.6(5) yes
O4 . C53 . C54 . 120.0(5) yes
C53 . C54 . C55 . 116.4(5) yes
C53 . C54 . C61 . 126.0(5) yes
C55 . C54 . C61 . 117.5(6) yes
C50 . C55 . C54 . 121.7(5) yes
C50 . C55 . H551 . 118.4 no
C54 . C55 . H551 . 119.8 no
C52 . C56 . C57 . 111.5(5) yes
C52 . C56 . C58 . 109.7(5) yes
C57 . C56 . C58 . 107.8(5) yes
C52 . C56 . C59 . 110.8(5) yes
C57 . C56 . C59 . 108.7(6) yes
C58 . C56 . C59 . 108.3(5) yes
C56 . C57 . H571 . 109.9 no
C56 . C57 . H572 . 110.3 no
H571 . C57 . H572 . 108.7 no
C56 . C57 . H573 . 110.2 no
H571 . C57 . H573 . 109.0 no
H572 . C57 . H573 . 108.8 no
C56 . C58 . H582 . 108.4 no
C56 . C58 . H583 . 109.0 no
H582 . C58 . H583 . 110.1 no
C56 . C58 . H581 . 109.7 no
H582 . C58 . H581 . 109.7 no
H583 . C58 . H581 . 110.0 no
C56 . C59 . H593 . 109.5 no
C56 . C59 . H591 . 110.1 no
H593 . C59 . H591 . 109.2 no
C56 . C59 . H592 . 109.3 no
H593 . C59 . H592 . 109.2 no
H591 . C59 . H592 . 109.6 no
O4 . C60 . H601 . 108.8 no
O4 . C60 . H602 . 108.9 no
H601 . C60 . H602 . 110.3 no
O4 . C60 . H603 . 109.2 no
H601 . C60 . H603 . 109.6 no
H602 . C60 . H603 . 110.0 no
C54 . C61 . C62 . 113.7(5) yes
C54 . C61 . C63 . 109.9(6) yes
C62 . C61 . C63 . 111.0(6) yes
C54 . C61 . C64 . 108.8(5) yes
C62 . C61 . C64 . 105.8(6) yes
C63 . C61 . C64 . 107.4(6) yes
C61 . C62 . H622 . 108.9 no
C61 . C62 . H623 . 109.2 no
H622 . C62 . H623 . 109.8 no
C61 . C62 . H621 . 108.8 no
H622 . C62 . H621 . 110.0 no
H623 . C62 . H621 . 110.0 no
C61 . C63 . H633 . 108.6 no
C61 . C63 . H631 . 109.9 no
H633 . C63 . H631 . 110.1 no
C61 . C63 . H632 . 109.6 no
H633 . C63 . H632 . 109.4 no
H631 . C63 . H632 . 109.2 no
C61 . C64 . H641 . 109.2 no
C61 . C64 . H642 . 109.6 no
H641 . C64 . H642 . 109.6 no
C61 . C64 . H643 . 109.2 no
H641 . C64 . H643 . 109.6 no
H642 . C64 . H643 . 109.6 no
P2 . C65 . C66 . 107.4(4) yes
P2 . C65 . C67 . 112.0(4) yes
C66 . C65 . C67 . 105.9(6) yes
P2 . C65 . C68 . 112.8(5) yes
C66 . C65 . C68 . 110.2(6) yes
C67 . C65 . C68 . 108.3(6) yes
C65 . C66 . H662 . 109.9 no
C65 . C66 . H663 . 111.5 no
H662 . C66 . H663 . 108.2 no
C65 . C66 . H661 . 109.6 no
H662 . C66 . H661 . 108.1 no
H663 . C66 . H661 . 109.6 no
C65 . C67 . H673 . 109.2 no
C65 . C67 . H671 . 109.4 no
H673 . C67 . H671 . 108.4 no
C65 . C67 . H672 . 109.6 no
H673 . C67 . H672 . 109.7 no
H671 . C67 . H672 . 110.5 no
C65 . C68 . H681 . 110.0 no
C65 . C68 . H682 . 109.4 no
H681 . C68 . H682 . 108.6 no
C65 . C68 . H683 . 110.7 no
H681 . C68 . H683 . 108.5 no
H682 . C68 . H683 . 109.5 no
P2 . C69 . C70 . 115.3(6) yes
P2 . C69 . C71 . 108.6(5) yes
C70 . C69 . C71 . 110.3(7) yes
P2 . C69 . C72 . 104.2(5) yes
C70 . C69 . C72 . 108.8(7) yes
C71 . C69 . C72 . 109.4(6) yes
C69 . C70 . H702 . 108.1 no
C69 . C70 . H703 . 107.6 no
H702 . C70 . H703 . 110.0 no
C69 . C70 . H701 . 109.3 no
H702 . C70 . H701 . 110.4 no
H703 . C70 . H701 . 111.3 no
C69 . C71 . H713 . 109.3 no
C69 . C71 . H711 . 109.5 no
H713 . C71 . H711 . 109.9 no
C69 . C71 . H712 . 109.3 no
H713 . C71 . H712 . 108.7 no
H711 . C71 . H712 . 110.1 no
C69 . C72 . H721 . 108.8 no
C69 . C72 . H722 . 110.7 no
H721 . C72 . H722 . 109.1 no
C69 . C72 . H723 . 109.1 no
H721 . C72 . H723 . 109.3 no
H722 . C72 . H723 . 109.9 no
Ir2 . C73 . C74 . 69.4(3) yes
Ir2 . C73 . C80 . 112.4(4) yes
C74 . C73 . C80 . 125.6(5) yes
Ir2 . C73 . H731 . 112.3 no
C74 . C73 . H731 . 114.6 no
C80 . C73 . H731 . 113.8 no
Ir2 . C74 . C73 . 73.6(3) yes
Ir2 . C74 . C75 . 109.7(4) yes
C73 . C74 . C75 . 123.9(5) yes
Ir2 . C74 . H741 . 113.8 no
C73 . C74 . H741 . 115.9 no
C75 . C74 . H741 . 113.0 no
C74 . C75 . C76 . 112.7(5) yes
C74 . C75 . H752 . 108.2 no
C76 . C75 . H752 . 108.8 no
C74 . C75 . H751 . 108.8 no
C76 . C75 . H751 . 108.9 no
H752 . C75 . H751 . 109.4 no
C75 . C76 . C77 . 112.0(4) yes
C75 . C76 . H762 . 109.6 no
C77 . C76 . H762 . 109.3 no
C75 . C76 . H761 . 108.9 no
C77 . C76 . H761 . 107.2 no
H762 . C76 . H761 . 109.8 no
Ir2 . C77 . C76 . 114.0(4) yes
Ir2 . C77 . C78 . 69.9(3) yes
C76 . C77 . C78 . 124.5(5) yes
Ir2 . C77 . H771 . 114.0 no
C76 . C77 . H771 . 113.8 no
C78 . C77 . H771 . 113.2 no
Ir2 . C78 . C77 . 72.2(3) yes
Ir2 . C78 . C79 . 109.8(4) yes
C77 . C78 . C79 . 123.6(5) yes
Ir2 . C78 . H781 . 112.3 no
C77 . C78 . H781 . 116.0 no
C79 . C78 . H781 . 114.3 no
C78 . C79 . C80 . 114.3(5) yes
C78 . C79 . H791 . 108.2 no
C80 . C79 . H791 . 107.8 no
C78 . C79 . H792 . 109.2 no
C80 . C79 . H792 . 109.0 no
H791 . C79 . H792 . 108.2 no
C79 . C80 . C73 . 112.1(5) yes
C79 . C80 . H801 . 108.3 no
C73 . C80 . H801 . 109.3 no
C79 . C80 . H802 . 109.4 no
C73 . C80 . H802 . 109.5 no
H801 . C80 . H802 . 108.1 no
C81 . B1 . C89 . 111.4(4) yes
C81 . B1 . C97 . 105.3(4) yes
C89 . B1 . C97 . 111.6(4) yes
C81 . B1 . C105 . 112.9(4) yes
C89 . B1 . C105 . 103.3(4) yes
C97 . B1 . C105 . 112.4(4) yes
B1 . C81 . C82 . 121.3(4) yes
B1 . C81 . C86 . 121.1(4) yes
C82 . C81 . C86 . 117.0(4) yes
C81 . C82 . C83 . 121.4(5) yes
C81 . C82 . H821 . 119.3 no
C83 . C82 . H821 . 119.2 no
C82 . C83 . C84 . 120.8(5) yes
C82 . C83 . C87 . 120.5(5) yes
C84 . C83 . C87 . 118.6(5) yes
C83 . C84 . C85 . 118.5(5) yes
C83 . C84 . H841 . 119.7 no
C85 . C84 . H841 . 121.7 no
C84 . C85 . C86 . 121.2(5) yes
C84 . C85 . C88 . 120.3(5) yes
C86 . C85 . C88 . 118.4(5) yes
C85 . C86 . C81 . 121.0(5) yes
C85 . C86 . H861 . 119.4 no
C81 . C86 . H861 . 119.6 no
C83 . C87 . F1 . 115.6(5) yes
C83 . C87 . F2 . 114.5(6) yes
F1 . C87 . F2 . 106.2(5) yes
C83 . C87 . F3 . 111.4(5) yes
F1 . C87 . F3 . 104.3(6) yes
F2 . C87 . F3 . 103.7(5) yes
C85 . C88 . F4 . 114.3(6) yes
C85 . C88 . F5 . 111.1(6) yes
F4 . C88 . F5 . 104.8(6) yes
C85 . C88 . F6 . 112.8(6) yes
F4 . C88 . F6 . 109.1(6) yes
F5 . C88 . F6 . 103.9(7) yes
B1 . C89 . C90 . 120.1(4) yes
B1 . C89 . C94 . 124.2(4) yes
C90 . C89 . C94 . 115.2(4) yes
C89 . C90 . C91 . 123.2(5) yes
C89 . C90 . H901 . 118.8 no
C91 . C90 . H901 . 118.0 no
C90 . C91 . C92 . 120.6(5) yes
C90 . C91 . C95 . 120.0(5) yes
C92 . C91 . C95 . 119.4(5) yes
C91 . C92 . C93 . 117.4(5) yes
C91 . C92 . H921 . 122.0 no
C93 . C92 . H921 . 120.6 no
C92 . C93 . C94 . 121.2(5) yes
C92 . C93 . C96 . 119.0(4) yes
C94 . C93 . C96 . 119.7(4) yes
C89 . C94 . C93 . 122.3(5) yes
C89 . C94 . H941 . 118.9 no
C93 . C94 . H941 . 118.8 no
C91 . C95 . F7 . 113.2(5) yes
C91 . C95 . F8 . 111.5(5) yes
F7 . C95 . F8 . 103.1(5) yes
C91 . C95 . F9 . 115.0(5) yes
F7 . C95 . F9 . 108.8(5) yes
F8 . C95 . F9 . 104.3(5) yes
C93 . C96 . F10 . 115.6(5) yes
C93 . C96 . F11 . 113.2(5) yes
F10 . C96 . F11 . 108.4(7) yes
C93 . C96 . F12 . 110.5(5) yes
F10 . C96 . F12 . 104.5(6) yes
F11 . C96 . F12 . 103.6(6) yes
C93 . C96 . F110 . 112.2(5) yes
F10 . C96 . F110 . 53.9(6) yes
F11 . C96 . F110 . 60.8(6) yes
F12 . C96 . F110 . 137.3(6) yes
C93 . C96 . F111 . 114.8(5) yes
F10 . C96 . F111 . 129.5(6) yes
F11 . C96 . F111 . 47.2(6) yes
F12 . C96 . F111 . 58.5(6) yes
F110 . C96 . F111 . 104.0(6) yes
C93 . C96 . F112 . 113.3(5) yes
F10 . C96 . F112 . 52.1(6) yes
F11 . C96 . F112 . 133.4(6) yes
F12 . C96 . F112 . 56.1(6) yes
F110 . C96 . F112 . 103.7(6) yes
F111 . C96 . F112 . 107.9(7) yes
B1 . C97 . C98 . 122.5(4) yes
B1 . C97 . C102 . 123.0(4) yes
C98 . C97 . C102 . 114.5(5) yes
C97 . C98 . C99 . 123.3(5) yes
C97 . C98 . H981 . 118.4 no
C99 . C98 . H981 . 118.2 no
C98 . C99 . C100 . 120.2(5) yes
C98 . C99 . C103 . 118.9(5) yes
C100 . C99 . C103 . 120.9(5) yes
C99 . C100 . C101 . 118.9(5) yes
C99 . C100 . H1001 . 120.2 no
C101 . C100 . H1001 . 120.9 no
C100 . C101 . C102 . 120.3(5) yes
C100 . C101 . C104 . 121.2(5) yes
C102 . C101 . C104 . 118.5(5) yes
C97 . C102 . C101 . 122.5(5) yes
C97 . C102 . H1021 . 119.3 no
C101 . C102 . H1021 . 118.2 no
C99 . C103 . F13 . 112.1(5) yes
C99 . C103 . F14 . 114.9(5) yes
F13 . C103 . F14 . 106.7(5) yes
C99 . C103 . F15 . 112.0(5) yes
F13 . C103 . F15 . 104.3(5) yes
F14 . C103 . F15 . 106.1(5) yes
C101 . C104 . F16 . 112.9(5) yes
C101 . C104 . F17 . 112.2(5) yes
F16 . C104 . F17 . 104.2(5) yes
C101 . C104 . F18 . 114.1(5) yes
F16 . C104 . F18 . 107.5(5) yes
F17 . C104 . F18 . 105.3(5) yes
B1 . C105 . C106 . 122.4(4) yes
B1 . C105 . C110 . 122.1(4) yes
C106 . C105 . C110 . 115.0(4) yes
C105 . C106 . C107 . 123.4(5) yes
C105 . C106 . H1061 . 118.2 no
C107 . C106 . H1061 . 118.4 no
C106 . C107 . C108 . 120.2(4) yes
C106 . C107 . C111 . 119.8(5) yes
C108 . C107 . C111 . 119.9(4) yes
C107 . C108 . C109 . 118.5(5) yes
C107 . C108 . H1081 . 121.1 no
C109 . C108 . H1081 . 120.4 no
C108 . C109 . C110 . 120.4(5) yes
C108 . C109 . C112 . 120.0(4) yes
C110 . C109 . C112 . 119.7(4) yes
C105 . C110 . C109 . 122.3(4) yes
C105 . C110 . H1101 . 119.0 no
C109 . C110 . H1101 . 118.8 no
C107 . C111 . F19 . 111.4(4) yes
C107 . C111 . F20 . 112.6(4) yes
F19 . C111 . F20 . 104.9(5) yes
C107 . C111 . F21 . 113.7(5) yes
F19 . C111 . F21 . 107.1(4) yes
F20 . C111 . F21 . 106.5(4) yes
C109 . C112 . F22 . 112.6(4) yes
C109 . C112 . F23 . 113.5(5) yes
F22 . C112 . F23 . 106.7(4) yes
C109 . C112 . F24 . 111.0(4) yes
F22 . C112 . F24 . 106.4(5) yes
F23 . C112 . F24 . 106.2(5) yes
C113 . B2 . C121 . 112.8(4) yes
C113 . B2 . C129 . 106.3(4) yes
C121 . B2 . C129 . 112.3(4) yes
C113 . B2 . C137 . 112.0(4) yes
C121 . B2 . C137 . 102.0(4) yes
C129 . B2 . C137 . 111.7(4) yes
B2 . C113 . C114 . 121.5(5) yes
B2 . C113 . C118 . 123.6(4) yes
C114 . C113 . C118 . 114.9(5) yes
C113 . C114 . C115 . 123.0(5) yes
C113 . C114 . H1141 . 118.2 no
C115 . C114 . H1141 . 118.8 no
C114 . C115 . C116 . 120.5(5) yes
C114 . C115 . C119 . 120.7(5) yes
C116 . C115 . C119 . 118.8(5) yes
C115 . C116 . C117 . 117.8(5) yes
C115 . C116 . H1161 . 121.2 no
C117 . C116 . H1161 . 121.0 no
C116 . C117 . C118 . 120.5(5) yes
C116 . C117 . C120 . 119.9(5) yes
C118 . C117 . C120 . 119.6(5) yes
C113 . C118 . C117 . 123.2(5) yes
C113 . C118 . H1181 . 118.2 no
C117 . C118 . H1181 . 118.5 no
C115 . C119 . F25 . 114.3(5) yes
C115 . C119 . F26 . 113.5(5) yes
F25 . C119 . F26 . 109.2(5) yes
C115 . C119 . F27 . 111.8(5) yes
F25 . C119 . F27 . 102.9(5) yes
F26 . C119 . F27 . 104.2(5) yes
C117 . C120 . F28 . 113.7(5) yes
C117 . C120 . F29 . 112.1(5) yes
F28 . C120 . F29 . 106.5(6) yes
C117 . C120 . F30 . 113.0(5) yes
F28 . C120 . F30 . 106.8(5) yes
F29 . C120 . F30 . 104.0(5) yes
B2 . C121 . C122 . 121.3(4) yes
B2 . C121 . C126 . 123.0(4) yes
C122 . C121 . C126 . 115.3(4) yes
C121 . C122 . C123 . 122.2(5) yes
C121 . C122 . H1221 . 118.3 no
C123 . C122 . H1221 . 119.5 no
C122 . C123 . C124 . 121.2(5) yes
C122 . C123 . C127 . 120.1(5) yes
C124 . C123 . C127 . 118.7(5) yes
C123 . C124 . C125 . 117.5(5) yes
C123 . C124 . H1241 . 121.5 no
C125 . C124 . H1241 . 121.0 no
C124 . C125 . C126 . 120.8(5) yes
C124 . C125 . C128 . 118.4(5) yes
C126 . C125 . C128 . 120.7(5) yes
C125 . C126 . C121 . 122.8(5) yes
C125 . C126 . H1261 . 118.6 no
C121 . C126 . H1261 . 118.7 no
C123 . C127 . F31 . 108.9(5) yes
C123 . C127 . F32 . 112.8(5) yes
F31 . C127 . F32 . 107.8(6) yes
C123 . C127 . F33 . 111.2(5) yes
F31 . C127 . F33 . 108.1(5) yes
F32 . C127 . F33 . 107.9(5) yes
C125 . C128 . F34 . 113.7(5) yes
C125 . C128 . F35 . 112.7(5) yes
F34 . C128 . F35 . 105.0(5) yes
C125 . C128 . F36 . 111.8(5) yes
F34 . C128 . F36 . 109.6(6) yes
F35 . C128 . F36 . 103.4(5) yes
B2 . C129 . C130 . 122.4(4) yes
B2 . C129 . C134 . 121.8(4) yes
C130 . C129 . C134 . 115.4(4) yes
C129 . C130 . C131 . 122.9(4) yes
C129 . C130 . H1301 . 118.2 no
C131 . C130 . H1301 . 118.9 no
C130 . C131 . C132 . 120.1(4) yes
C130 . C131 . C135 . 121.8(5) yes
C132 . C131 . C135 . 118.1(5) yes
C131 . C132 . C133 . 119.5(4) yes
C131 . C132 . H1321 . 121.1 no
C133 . C132 . H1321 . 119.3 no
C132 . C133 . C134 . 119.6(4) yes
C132 . C133 . C136 . 122.0(4) yes
C134 . C133 . C136 . 118.3(4) yes
C133 . C134 . C129 . 122.4(4) yes
C133 . C134 . H1341 . 118.2 no
C129 . C134 . H1341 . 119.4 no
C131 . C135 . F37 . 115.6(5) yes
C131 . C135 . F38 . 113.2(5) yes
F37 . C135 . F38 . 111.8(6) yes
C131 . C135 . F39 . 108.7(6) yes
F37 . C135 . F39 . 103.1(5) yes
F38 . C135 . F39 . 103.1(6) yes
C133 . C136 . F40 . 112.0(5) yes
C133 . C136 . F41 . 114.0(4) yes
F40 . C136 . F41 . 104.0(5) yes
C133 . C136 . F42 . 112.6(4) yes
F40 . C136 . F42 . 102.8(5) yes
F41 . C136 . F42 . 110.5(5) yes
B2 . C137 . C138 . 123.7(4) yes
B2 . C137 . C142 . 120.9(4) yes
C138 . C137 . C142 . 115.1(4) yes
C137 . C138 . C139 . 123.3(4) yes
C137 . C138 . H1381 . 118.4 no
C139 . C138 . H1381 . 118.2 no
C138 . C139 . C140 . 120.5(4) yes
C138 . C139 . C143 . 120.9(4) yes
C140 . C139 . C143 . 118.3(5) yes
C139 . C140 . C141 . 117.2(5) yes
C139 . C140 . H1401 . 121.8 no
C141 . C140 . H1401 . 121.0 no
C140 . C141 . C142 . 121.8(5) yes
C140 . C141 . C144 . 118.1(5) yes
C142 . C141 . C144 . 120.1(5) yes
C137 . C142 . C141 . 122.1(5) yes
C137 . C142 . H1421 . 119.1 no
C141 . C142 . H1421 . 118.8 no
C139 . C143 . F43 . 112.2(4) yes
C139 . C143 . F44 . 113.7(4) yes
F43 . C143 . F44 . 106.7(4) yes
C139 . C143 . F45 . 110.9(4) yes
F43 . C143 . F45 . 106.1(4) yes
F44 . C143 . F45 . 106.7(4) yes
C141 . C144 . F46 . 111.7(6) yes
C141 . C144 . F47 . 113.9(5) yes
F46 . C144 . F47 . 107.8(6) yes
C141 . C144 . F48 . 111.5(6) yes
F46 . C144 . F48 . 103.5(6) yes
F47 . C144 . F48 . 107.9(6) 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
C22 . H221 . O2 . 120 0.95 2.51 3.098(8) yes
C23 . H232 . O2 . 126 0.96 2.22 2.893(8) yes
C26 . H261 . N1 . 133 0.96 2.57 3.294(8) yes
C30 . H302 . C27 . 122 0.96 2.56 3.182(8) yes
C32 . H321 . C37 . 148 0.95 2.48 3.330(8) yes
C33 . H331 . C10 . 122 0.98 2.48 3.124(8) yes
C33 . H331 . C15 . 147 0.98 2.53 3.403(8) yes
C58 . H583 . O4 . 125 0.96 2.24 2.896(8) yes
C59 . H591 . O4 . 120 0.96 2.46 3.057(8) yes
C59 . H591 . C60 . 142 0.96 2.56 3.374(8) yes
C66 . H663 . C77 . 145 0.96 2.49 3.322(8) yes
C67 . H671 . C70 . 125 0.96 2.57 3.223(8) yes
C73 . H731 . C50 . 122 0.98 2.53 3.160(8) yes

#===END

data_9a
_database_code_depnum_ccdc_archive 'CCDC 768976'
#TrackingRef 'chemsci.txt'

_cell_length_a                   12.8218(4)
_cell_length_b                   14.8360(5)
_cell_length_c                   18.8757(6)
_cell_angle_alpha                96.898(2)
_cell_angle_beta                 99.557(2)
_cell_angle_gamma                95.874(2)
_cell_volume                     3487.6(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

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'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 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'
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 H56 B1 F24 Ir1 N1 O1 P1
# Dc = 1.62 Fooo = 1692.00 Mu = 20.49 M = 3402.51
# Found Formula = C77 H56 B1 F24 Ir1 N1 O1 P1
# Dc = 1.62 FOOO = 1692.00 Mu = 20.49 M = 3402.51

_chemical_formula_sum            'C77 H56 B1 F24 Ir1 N1 O1 P1'
_chemical_formula_moiety         'C45 H44 Ir N O P, C32 H12 B F24'
_chemical_compound_source        ?
_chemical_formula_weight         1701.25

_cell_measurement_reflns_used    9636
_cell_measurement_theta_min      3
_cell_measurement_theta_max      32
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_min          0.10
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_max          0.19

_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             1692
_exptl_absorpt_coefficient_mu    2.049

# Sheldrick geometric approximatio 0.77 0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.81
_diffrn_measurement_device       'Bruker Kappa Apex2'
_diffrn_measurement_device_type  Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       '\f & \w scans'

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_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      123
_diffrn_reflns_number            116236
_reflns_number_total             47604
_diffrn_reflns_av_R_equivalents  0.028
# Number of reflections with Friedels Law is 24163
# Number of reflections without Friedels Law is 47604
# Theoretical number of reflections is about 24285

_diffrn_reflns_theta_min         1.623
_diffrn_reflns_theta_max         32.031
_diffrn_measured_fraction_theta_max 0.995

_diffrn_reflns_theta_full        32.031
_diffrn_measured_fraction_theta_full 0.995

_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_reflns_limit_h_min              -19
_reflns_limit_h_max              19
_reflns_limit_k_min              -22
_reflns_limit_k_max              22
_reflns_limit_l_min              -28
_reflns_limit_l_max              28

_oxford_diffrn_Wilson_B_factor   1.29
_oxford_diffrn_Wilson_scale      178.67

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -2.83
_refine_diff_density_max         2.33

# 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         40264
_refine_ls_number_restraints     99
_refine_ls_number_parameters     1964
_oxford_refine_ls_R_factor_ref   0.0265
_refine_ls_wR_factor_ref         0.0304
_refine_ls_goodness_of_fit_ref   0.9675
_refine_ls_shift/su_max          0.005507

# The values computed from all data
_oxford_reflns_number_all        47522
_refine_ls_R_factor_all          0.0334
_refine_ls_wR_factor_all         0.0445

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0\s(I)
_reflns_number_gt                41452
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_gt          0.0307

_refine_ls_abs_structure_Flack   .0012(19)
_refine_ls_abs_structure_details 'Flack (1983), 23441 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 ad

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.01P)^2^ + 0.00P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M.C.,
Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Flack, H. D. (1983). Acta Cryst. A39, 876-881.

Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276,
edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326.
New York: Academic Press.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.

Bruker Analytical X-ray Systems, Inc., 2006. <i>Apex2</i>,
Version 2 User Manual, M86-E01078, Madison, WI.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached 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
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Ir1 Ir 0.32551(2) 0.34840(2) 0.317567(15) 0.0167 1.0000 Uani . . . . . . .
P1 P 0.22960(6) 0.46874(6) 0.32999(4) 0.0190 1.0000 Uani . . . . . . .
O1 O 0.31252(15) 0.55912(13) 0.36400(11) 0.0252 1.0000 Uani . . . . . . .
N1 N 0.40541(16) 0.39978(14) 0.43216(11) 0.0170 1.0000 Uani . . . . . . .
C1 C 0.4231(2) 0.54727(17) 0.38814(15) 0.0207 1.0000 Uani . . . . . . .
C2 C 0.4839(2) 0.64235(18) 0.40817(17) 0.0270 1.0000 Uani . . . . . . .
C3 C 0.4537(2) 0.6905(2) 0.47582(17) 0.0295 1.0000 Uani . . . . . . .
C4 C 0.4848(2) 0.63911(19) 0.53993(17) 0.0308 1.0000 Uani . . . . . . .
C5 C 0.4564(2) 0.53636(19) 0.52171(15) 0.0231 1.0000 Uani . . . . . . .
C6 C 0.42998(19) 0.49199(17) 0.45024(14) 0.0176 1.0000 Uani . . . . . . .
C7 C 0.4577(2) 0.4822(2) 0.57673(15) 0.0278 1.0000 Uani . . . . . . .
C8 C 0.4368(2) 0.3889(2) 0.55961(15) 0.0267 1.0000 Uani . . . . . . .
C9 C 0.4132(3) 0.3480(2) 0.48681(17) 0.0198 1.0000 Uani . . . . . . .
C10 C 0.4006(3) 0.24789(19) 0.47302(15) 0.0291 1.0000 Uani . . . . . . .
C11 C 0.4905(3) 0.2041(2) 0.46928(17) 0.0387 1.0000 Uani . . . . . . .
C12 C 0.5938(3) 0.2536(3) 0.47446(18) 0.0491 1.0000 Uani . . . . . . .
C13 C 0.6795(4) 0.2047(4) 0.4694(2) 0.0651 1.0000 Uani . . . . . . .
C14 C 0.6608(3) 0.1031(3) 0.4592(2) 0.0479 1.0000 Uani . . . . . . .
C15 C 0.5653(4) 0.0601(3) 0.4561(2) 0.0590 1.0000 Uani . . . . . . .
C16 C 0.4762(4) 0.1025(3) 0.45933(19) 0.0505 1.0000 Uani . . . . . . .
C17 C 0.3724(3) 0.0600(3) 0.45463(18) 0.0427 1.0000 Uani . . . . . . .
C18 C 0.2842(3) 0.1021(2) 0.45884(19) 0.0418 1.0000 Uani . . . . . . .
C19 C 0.1795(3) 0.0517(3) 0.4575(2) 0.0469 1.0000 Uani . . . . . . .
C20 C 0.0973(4) 0.0996(3) 0.4654(2) 0.0561 1.0000 Uani . . . . . . .
C21 C 0.1096(3) 0.1958(3) 0.4792(2) 0.0485 1.0000 Uani . . . . . . .
C22 C 0.2065(3) 0.2444(2) 0.48084(18) 0.0357 1.0000 Uani . . . . . . .
C23 C 0.2964(3) 0.1990(2) 0.47141(16) 0.0368 1.0000 Uani . . . . . . .
C24 C 0.1546(2) 0.51046(18) 0.25247(14) 0.0209 1.0000 Uani . . . . . . .
C25 C 0.0435(2) 0.4968(2) 0.24137(17) 0.0285 1.0000 Uani . . . . . . .
C26 C -0.0180(2) 0.5297(2) 0.18437(16) 0.0318 1.0000 Uani . . . . . . .
C27 C 0.0313(3) 0.5774(2) 0.13846(16) 0.0312 1.0000 Uani . . . . . . .
C28 C 0.1418(3) 0.5923(2) 0.14967(16) 0.0303 1.0000 Uani . . . . . . .
C29 C 0.2056(2) 0.55909(18) 0.20561(15) 0.0235 1.0000 Uani . . . . . . .
C30 C 0.3253(2) 0.5812(2) 0.21307(17) 0.0309 1.0000 Uani . . . . . . .
C31 C 0.1392(3) 0.4692(3) 0.39433(16) 0.0309 1.0000 Uani . . . . . . .
C32 C 0.1505(3) 0.5505(3) 0.4455(2) 0.0367 1.0000 Uani . . . . . . .
C33 C 0.0862(3) 0.5568(3) 0.4974(2) 0.0426 1.0000 Uani . . . . . . .
C34 C 0.0105(3) 0.4827(3) 0.4968(2) 0.0410 1.0000 Uani . . . . . . .
C35 C -0.0030(3) 0.4066(3) 0.4490(2) 0.0456 1.0000 Uani . . . . . . .
C36 C 0.0608(3) 0.3981(3) 0.39421(18) 0.0376 1.0000 Uani . . . . . . .
C37 C 0.0415(3) 0.3131(3) 0.3414(2) 0.0461 1.0000 Uani . . . . . . .
C38 C 0.2941(2) 0.33842(19) 0.20188(14) 0.0238 1.0000 Uani . . . . . . .
C39 C 0.2130(2) 0.28207(19) 0.22528(14) 0.0238 1.0000 Uani . . . . . . .
C40 C 0.2034(2) 0.1796(2) 0.22023(17) 0.0295 1.0000 Uani . . . . . . .
C41 C 0.3125(2) 0.14448(19) 0.23973(15) 0.0272 1.0000 Uani . . . . . . .
C42 C 0.3846(2) 0.20890(19) 0.29999(16) 0.0244 1.0000 Uani . . . . . . .
C43 C 0.4619(2) 0.2761(2) 0.29095(15) 0.0253 1.0000 Uani . . . . . . .
C44 C 0.4837(2) 0.2975(2) 0.21844(16) 0.0299 1.0000 Uani . . . . . . .
C45 C 0.3819(3) 0.3039(2) 0.16498(16) 0.0265 1.0000 Uani . . . . . . .
Ir2 Ir 0.24117(2) 0.40375(2) 0.813381(15) 0.0177 1.0000 Uani . . . . . . .
P2 P 0.35989(6) 0.29992(6) 0.82833(4) 0.0190 1.0000 Uani . . . . . . .
O2 O 0.29434(15) 0.20548(13) 0.84033(10) 0.0216 1.0000 Uani . . . . . . .
N2 N 0.17989(17) 0.35741(14) 0.90658(12) 0.0174 1.0000 Uani . . . . . . .
C51 C 0.1801(2) 0.20497(17) 0.84118(15) 0.0206 1.0000 Uani . . . . . . .
C52 C 0.1334(2) 0.10597(19) 0.83785(16) 0.0257 1.0000 Uani . . . . . . .
C53 C 0.1688(2) 0.07021(18) 0.90888(17) 0.0272 1.0000 Uani . . . . . . .
C54 C 0.1275(2) 0.12432(19) 0.96955(16) 0.0262 1.0000 Uani . . . . . . .
C55 C 0.1464(2) 0.22669(18) 0.96984(15) 0.0206 1.0000 Uani . . . . . . .
C56 C 0.16722(19) 0.26493(17) 0.90883(15) 0.0194 1.0000 Uani . . . . . . .
C57 C 0.1400(2) 0.28568(19) 1.03136(15) 0.0248 1.0000 Uani . . . . . . .
C58 C 0.1500(2) 0.37868(19) 1.02923(15) 0.0245 1.0000 Uani . . . . . . .
C59 C 0.1670(2) 0.41321(19) 0.96665(15) 0.0180 1.0000 Uani . . . . . . .
C60 C 0.1576(2) 0.51263(18) 0.96548(14) 0.0206 1.0000 Uani . . . . . . .
C61 C 0.0549(2) 0.53822(18) 0.95527(14) 0.0217 1.0000 Uani . . . . . . .
C62 C -0.0398(2) 0.47361(19) 0.94154(15) 0.0243 1.0000 Uani . . . . . . .
C63 C -0.1381(2) 0.5011(2) 0.93859(17) 0.0309 1.0000 Uani . . . . . . .
C64 C -0.1511(3) 0.5950(2) 0.94687(17) 0.0318 1.0000 Uani . . . . . . .
C65 C -0.0655(3) 0.6588(2) 0.95491(16) 0.0294 1.0000 Uani . . . . . . .
C66 C 0.0405(2) 0.63364(19) 0.96009(15) 0.0253 1.0000 Uani . . . . . . .
C67 C 0.1305(3) 0.6992(2) 0.97282(18) 0.0336 1.0000 Uani . . . . . . .
C68 C 0.2323(3) 0.6743(2) 0.9864(2) 0.0352 1.0000 Uani . . . . . . .
C69 C 0.3236(3) 0.7422(3) 1.0091(3) 0.0581 1.0000 Uani . . . . . . .
C70 C 0.4224(3) 0.7182(3) 1.0292(3) 0.0734 1.0000 Uani . . . . . . .
C71 C 0.4373(3) 0.6247(3) 1.0284(3) 0.0641 1.0000 Uani . . . . . . .
C72 C 0.3528(3) 0.5572(2) 1.0057(2) 0.0372 1.0000 Uani . . . . . . .
C73 C 0.2475(2) 0.5797(2) 0.98411(16) 0.0272 1.0000 Uani . . . . . . .
C74 C 0.4303(3) 0.2647(2) 0.75531(16) 0.0250 1.0000 Uani . . . . . . .
C75 C 0.5335(3) 0.3080(3) 0.75955(17) 0.0349 1.0000 Uani . . . . . . .
C76 C 0.5946(3) 0.2813(3) 0.70791(19) 0.0484 1.0000 Uani . . . . . . .
C77 C 0.5542(4) 0.2097(3) 0.65379(19) 0.0511 1.0000 Uani . . . . . . .
C78 C 0.4522(4) 0.1682(3) 0.6489(2) 0.0484 1.0000 Uani . . . . . . .
C79 C 0.3866(3) 0.1951(3) 0.69679(19) 0.0357 1.0000 Uani . . . . . . .
C80 C 0.2724(4) 0.1493(3) 0.68286(19) 0.0495 1.0000 Uani . . . . . . .
C81 C 0.4685(2) 0.3240(2) 0.90532(15) 0.0227 1.0000 Uani . . . . . . .
C82 C 0.5022(2) 0.4159(2) 0.93206(18) 0.0325 1.0000 Uani . . . . . . .
C83 C 0.5883(3) 0.4414(3) 0.9896(2) 0.0518 1.0000 Uani . . . . . . .
C84 C 0.6360(3) 0.3743(4) 1.0214(2) 0.0579 1.0000 Uani . . . . . . .
C85 C 0.6047(3) 0.2831(3) 0.99586(19) 0.0430 1.0000 Uani . . . . . . .
C86 C 0.5232(2) 0.2551(2) 0.93588(17) 0.0285 1.0000 Uani . . . . . . .
C87 C 0.5003(3) 0.1560(2) 0.9052(2) 0.0425 1.0000 Uani . . . . . . .
C88 C 0.2642(3) 0.4052(2) 0.70374(16) 0.0327 1.0000 Uani . . . . . . .
C89 C 0.3306(3) 0.4786(2) 0.74850(18) 0.0335 1.0000 Uani . . . . . . .
C90 C 0.3113(3) 0.5771(2) 0.7547(2) 0.0420 1.0000 Uani . . . . . . .
C91 C 0.1941(3) 0.5891(2) 0.75355(18) 0.0323 1.0000 Uani . . . . . . .
C92 C 0.1421(3) 0.5211(2) 0.79480(17) 0.0277 1.0000 Uani . . . . . . .
C93 C 0.0821(2) 0.4392(2) 0.76507(18) 0.0316 1.0000 Uani . . . . . . .
C94 C 0.0620(3) 0.4005(3) 0.6855(2) 0.0442 1.0000 Uani . . . . . . .
C95 C 0.1624(4) 0.4131(3) 0.6507(2) 0.0464 1.0000 Uani . . . . . . .
B1 B 0.8403(2) 0.8235(2) 0.46606(15) 0.0167 1.0000 Uani . . . . . . .
C101 C 0.78294(19) 0.86616(17) 0.39495(13) 0.0168 1.0000 Uani . . . . . . .
C102 C 0.6723(2) 0.84847(18) 0.37211(15) 0.0217 1.0000 Uani . . . . . . .
C103 C 0.6176(2) 0.89107(19) 0.31819(17) 0.0274 1.0000 Uani . . . . . . .
C104 C 0.6721(2) 0.9527(2) 0.28366(16) 0.0281 1.0000 Uani . . . . . . .
C105 C 0.7812(2) 0.97197(19) 0.30484(14) 0.0228 1.0000 Uani . . . . . . .
C106 C 0.8357(2) 0.93040(18) 0.36012(14) 0.0203 1.0000 Uani . . . . . . .
C107 C 0.4980(3) 0.8711(3) 0.2977(2) 0.0473 1.0000 Uani . . . . . . .
C108 C 0.8418(3) 1.0401(2) 0.26969(17) 0.0354 1.0000 Uani D U . . . . .
C109 C 0.9686(2) 0.8242(2) 0.47012(16) 0.0176 1.0000 Uani . . . . . . .
C110 C 1.0119(2) 0.80430(18) 0.40747(13) 0.0178 1.0000 Uani . . . . . . .
C111 C 1.1205(2) 0.79847(19) 0.41055(14) 0.0218 1.0000 Uani . . . . . . .
C112 C 1.1894(2) 0.8087(2) 0.47675(15) 0.0244 1.0000 Uani . . . . . . .
C113 C 1.1475(2) 0.8259(2) 0.53959(14) 0.0258 1.0000 Uani . . . . . . .
C114 C 1.0407(2) 0.8337(2) 0.53711(15) 0.0218 1.0000 Uani . . . . . . .
C115 C 1.1630(2) 0.7844(2) 0.34172(16) 0.0260 1.0000 Uani . . . . . . .
C116 C 1.2204(2) 0.8362(3) 0.61191(17) 0.0428 1.0000 Uani D U . . . . .
C117 C 0.7981(2) 0.71535(19) 0.46218(14) 0.0165 1.0000 Uani . . . . . . .
C118 C 0.77181(19) 0.65665(18) 0.39592(13) 0.0188 1.0000 Uani . . . . . . .
C119 C 0.7482(2) 0.56227(18) 0.39219(13) 0.0187 1.0000 Uani . . . . . . .
C120 C 0.7482(2) 0.52099(19) 0.45492(15) 0.0204 1.0000 Uani . . . . . . .
C121 C 0.7745(2) 0.57833(19) 0.52136(14) 0.0211 1.0000 Uani . . . . . . .
C122 C 0.7995(2) 0.67205(18) 0.52474(14) 0.0195 1.0000 Uani . . . . . . .
C123 C 0.7217(3) 0.5041(2) 0.32009(16) 0.0279 1.0000 Uani . . . . . . .
C124 C 0.7780(3) 0.5376(2) 0.59019(16) 0.0284 1.0000 Uani . . . . . . .
C125 C 0.8125(2) 0.88944(18) 0.53445(14) 0.0181 1.0000 Uani . . . . . . .
C126 C 0.7245(2) 0.86906(19) 0.56777(16) 0.0212 1.0000 Uani . . . . . . .
C127 C 0.6962(2) 0.9317(2) 0.62063(15) 0.0244 1.0000 Uani . . . . . . .
C128 C 0.7537(3) 1.0175(2) 0.64128(17) 0.0268 1.0000 Uani . . . . . . .
C129 C 0.8409(2) 1.03937(19) 0.60939(14) 0.0233 1.0000 Uani . . . . . . .
C130 C 0.8701(2) 0.97625(18) 0.55831(14) 0.0204 1.0000 Uani . . . . . . .
C131 C 0.6004(3) 0.9070(3) 0.6529(2) 0.0402 1.0000 Uani . . . . . . .
C132 C 0.9041(3) 1.1314(2) 0.63100(19) 0.0364 1.0000 Uani . . . . . . .
F1 F 0.45231(16) 0.84705(17) 0.35302(15) 0.0583 1.0000 Uani . . . . . . .
F2 F 0.45274(17) 0.94352(17) 0.27857(15) 0.0562 1.0000 Uani . . . . . . .
F3 F 0.4680(2) 0.8023(2) 0.24530(18) 0.0843 1.0000 Uani . . . . . . .
F4 F 0.8677(7) 1.1167(4) 0.3100(3) 0.0817 0.6787 Uani D U . . . . .
F5 F 0.7872(5) 1.0558(5) 0.2073(3) 0.0732 0.6787 Uani D U . . . . .
F6 F 0.9310(5) 1.0121(4) 0.2536(4) 0.0885 0.6787 Uani D U . . . . .
F104 F 0.8120(13) 1.1228(6) 0.2795(10) 0.0940 0.3213 Uani D U . . . . .
F105 F 0.8303(13) 1.0213(9) 0.2005(4) 0.0750 0.3213 Uani D U . . . . .
F106 F 0.9442(6) 1.0584(11) 0.2957(8) 0.0829 0.3213 Uani D U . . . . .
F7 F 1.1888(3) 0.86328(19) 0.31797(14) 0.0589 1.0000 Uani . . . . . . .
F8 F 1.09294(16) 0.73348(18) 0.28780(10) 0.0485 1.0000 Uani . . . . . . .
F9 F 1.24993(15) 0.74158(15) 0.34822(10) 0.0380 1.0000 Uani . . . . . . .
F10 F 1.2862(4) 0.9183(3) 0.6229(3) 0.0746 0.6668 Uani D U . . . . .
F11 F 1.2927(5) 0.7800(4) 0.6130(3) 0.0702 0.6668 Uani D U . . . . .
F12 F 1.1767(4) 0.8375(8) 0.6674(2) 0.0952 0.6668 Uani D U . . . . .
F110 F 1.3161(5) 0.8543(18) 0.6134(5) 0.1106 0.3332 Uani D U . . . . .
F111 F 1.2018(12) 0.7580(7) 0.6420(6) 0.0946 0.3332 Uani D U . . . . .
F112 F 1.1915(11) 0.8929(8) 0.6597(5) 0.0786 0.3332 Uani D U . . . . .
F13 F 0.6363(2) 0.5247(2) 0.27795(13) 0.0673 1.0000 Uani . . . . . . .
F14 F 0.7984(2) 0.5135(2) 0.28170(13) 0.0705 1.0000 Uani . . . . . . .
F15 F 0.7039(2) 0.41529(14) 0.32386(11) 0.0565 1.0000 Uani . . . . . . .
F16 F 0.7664(2) 0.44583(14) 0.58001(11) 0.0588 1.0000 Uani . . . . . . .
F17 F 0.70280(16) 0.56326(17) 0.62710(10) 0.0442 1.0000 Uani . . . . . . .
F18 F 0.86969(17) 0.56375(15) 0.63645(10) 0.0377 1.0000 Uani . . . . . . .
F19 F 0.5857(3) 0.82233(18) 0.6624(2) 0.0930 1.0000 Uani . . . . . . .
F20 F 0.5943(3) 0.9587(2) 0.7111(2) 0.1143 1.0000 Uani . . . . . . .
F21 F 0.5125(3) 0.9144(4) 0.6080(2) 0.1212 1.0000 Uani . . . . . . .
F22 F 0.8443(2) 1.19709(15) 0.64986(15) 0.0544 1.0000 Uani . . . . . . .
F23 F 0.9455(3) 1.16228(18) 0.57758(17) 0.0897 1.0000 Uani . . . . . . .
F24 F 0.9785(3) 1.13575(19) 0.6877(2) 0.1044 1.0000 Uani . . . . . . .
B2 B 0.7555(2) 0.92610(18) 0.96148(14) 0.0148 1.0000 Uani . . . . . . .
C141 C 0.6280(2) 0.92987(18) 0.96142(14) 0.0159 1.0000 Uani . . . . . . .
C142 C 0.5514(2) 0.90824(18) 0.89787(13) 0.0188 1.0000 Uani . . . . . . .
C143 C 0.4440(2) 0.91623(19) 0.89713(14) 0.0209 1.0000 Uani . . . . . . .
C144 C 0.4100(2) 0.94956(19) 0.95978(16) 0.0206 1.0000 Uani . . . . . . .
C145 C 0.4851(2) 0.97477(17) 1.02293(13) 0.0175 1.0000 Uani . . . . . . .
C146 C 0.5912(2) 0.96368(17) 1.02374(13) 0.0170 1.0000 Uani . . . . . . .
C147 C 0.3646(3) 0.8919(3) 0.8278(2) 0.0345 1.0000 Uani . . . . . . .
C148 C 0.4486(2) 1.0154(2) 1.08938(16) 0.0307 1.0000 Uani . . . . . . .
C149 C 0.8026(2) 1.0337(2) 0.96613(16) 0.0152 1.0000 Uani . . . . . . .
C150 C 0.7985(2) 1.07994(18) 0.90426(13) 0.0177 1.0000 Uani . . . . . . .
C151 C 0.8264(2) 1.17413(17) 0.91130(14) 0.0184 1.0000 Uani . . . . . . .
C152 C 0.8581(2) 1.22725(18) 0.97869(14) 0.0200 1.0000 Uani . . . . . . .
C153 C 0.8614(2) 1.18301(17) 1.03996(14) 0.0186 1.0000 Uani . . . . . . .
C154 C 0.8354(2) 1.08905(18) 1.03342(14) 0.0179 1.0000 Uani . . . . . . .
C155 C 0.8243(2) 1.2212(2) 0.84526(16) 0.0249 1.0000 Uani . . . . . . .
C156 C 0.8888(2) 1.23752(19) 1.11409(15) 0.0244 1.0000 Uani . . . . . . .
C157 C 0.81657(19) 0.88336(17) 1.03083(13) 0.0165 1.0000 Uani . . . . . . .
C158 C 0.92840(19) 0.90293(17) 1.05059(13) 0.0178 1.0000 Uani . . . . . . .
C159 C 0.9859(2) 0.86390(18) 1.10517(14) 0.0200 1.0000 Uani . . . . . . .
C160 C 0.9346(2) 0.8028(2) 1.14293(16) 0.0231 1.0000 Uani . . . . . . .
C161 C 0.8248(2) 0.78226(18) 1.12419(14) 0.0203 1.0000 Uani . . . . . . .
C162 C 0.7673(2) 0.82194(18) 1.06837(14) 0.0187 1.0000 Uani . . . . . . .
C172 C 1.1039(2) 0.8903(2) 1.12637(17) 0.0285 1.0000 Uani . . . . . . .
C163 C 0.7671(3) 0.7140(3) 1.1610(2) 0.0294 1.0000 Uani . . . . . . .
C164 C 0.77415(18) 0.85793(17) 0.89110(13) 0.0158 1.0000 Uani . . . . . . .
C165 C 0.85666(19) 0.87287(18) 0.85231(13) 0.0178 1.0000 Uani . . . . . . .
C166 C 0.8736(2) 0.80782(19) 0.79701(14) 0.0205 1.0000 Uani . . . . . . .
C167 C 0.8078(2) 0.72535(19) 0.77737(14) 0.0223 1.0000 Uani . . . . . . .
C168 C 0.7254(2) 0.70863(18) 0.81547(14) 0.0192 1.0000 Uani . . . . . . .
C169 C 0.7102(2) 0.77341(17) 0.87100(13) 0.0172 1.0000 Uani . . . . . . .
C170 C 0.9657(2) 0.8265(2) 0.75916(17) 0.0303 1.0000 Uani . . . . . . .
C171 C 0.6514(2) 0.6214(2) 0.79431(16) 0.0255 1.0000 Uani . . . . . . .
F25 F 0.3928(2) 0.8344(3) 0.78021(14) 0.0919 1.0000 Uani . . . . . . .
F26 F 0.2727(2) 0.8573(4) 0.83796(17) 0.1453 1.0000 Uani . . . . . . .
F27 F 0.3433(5) 0.9609(3) 0.7972(2) 0.1592 1.0000 Uani . . . . . . .
F28 F 0.3966(3) 0.9544(2) 1.12008(16) 0.1002 1.0000 Uani . . . . . . .
F29 F 0.3792(3) 1.0729(3) 1.07494(13) 0.1144 1.0000 Uani . . . . . . .
F30 F 0.52458(17) 1.05759(17) 1.14132(11) 0.0504 1.0000 Uani . . . . . . .
F31 F 0.76931(18) 1.16951(13) 0.78527(9) 0.0411 1.0000 Uani . . . . . . .
F32 F 0.77907(16) 1.29869(13) 0.85115(10) 0.0350 1.0000 Uani . . . . . . .
F33 F 0.92322(18) 1.24626(18) 0.83282(12) 0.0450 1.0000 Uani . . . . . . .
F34 F 0.80210(17) 1.24651(17) 1.14431(10) 0.0459 1.0000 Uani . . . . . . .
F35 F 0.9358(2) 1.32220(15) 1.11368(12) 0.0543 1.0000 Uani . . . . . . .
F36 F 0.95445(16) 1.19950(14) 1.16032(10) 0.0399 1.0000 Uani . . . . . . .
F37 F 1.12915(16) 0.95644(15) 1.18355(13) 0.0509 1.0000 Uani . . . . . . .
F38 F 1.15643(15) 0.82098(15) 1.14463(12) 0.0383 1.0000 Uani . . . . . . .
F39 F 1.14653(14) 0.92185(17) 1.07198(12) 0.0502 1.0000 Uani . . . . . . .
F40 F 0.82204(18) 0.70307(16) 1.22507(11) 0.0486 1.0000 Uani . . . . . . .
F41 F 0.7469(2) 0.63132(15) 1.12178(12) 0.0487 1.0000 Uani . . . . . . .
F42 F 0.67286(18) 0.73734(17) 1.17268(14) 0.0555 1.0000 Uani . . . . . . .
F43 F 1.0555(2) 0.8275(4) 0.80003(17) 0.1202 1.0000 Uani . . . . . . .
F44 F 0.9622(2) 0.7725(2) 0.69966(14) 0.0835 1.0000 Uani . . . . . . .
F45 F 0.9722(3) 0.9093(2) 0.7390(2) 0.1041 1.0000 Uani . . . . . . .
F46 F 0.59601(16) 0.60121(13) 0.84636(10) 0.0399 1.0000 Uani . . . . . . .
F47 F 0.70122(16) 0.54867(12) 0.77843(10) 0.0351 1.0000 Uani . . . . . . .
F48 F 0.57722(15) 0.62438(13) 0.73463(10) 0.0375 1.0000 Uani . . . . . . .
H11 H 0.4488 0.5144 0.3475 0.0251 1.0000 Uiso R . . . . . .
H22 H 0.4681 0.6777 0.3688 0.0330 1.0000 Uiso R . . . . . .
H21 H 0.5594 0.6374 0.4168 0.0331 1.0000 Uiso R . . . . . .
H31 H 0.3772 0.6919 0.4675 0.0342 1.0000 Uiso R . . . . . .
H32 H 0.4894 0.7531 0.4871 0.0341 1.0000 Uiso R . . . . . .
H41 H 0.4496 0.6603 0.5790 0.0362 1.0000 Uiso R . . . . . .
H42 H 0.5615 0.6527 0.5553 0.0363 1.0000 Uiso R . . . . . .
H71 H 0.4735 0.5080 0.6245 0.0324 1.0000 Uiso R . . . . . .
H81 H 0.4396 0.3524 0.5965 0.0332 1.0000 Uiso R . . . . . .
H121 H 0.6025 0.3175 0.4814 0.0649 1.0000 Uiso R . . . . . .
H131 H 0.7467 0.2359 0.4718 0.0960 1.0000 Uiso R . . . . . .
H141 H 0.7181 0.0706 0.4557 0.0645 1.0000 Uiso R . . . . . .
H151 H 0.5567 -0.0047 0.4512 0.0762 1.0000 Uiso R . . . . . .
H171 H 0.3629 -0.0036 0.4484 0.0512 1.0000 Uiso R . . . . . .
H191 H 0.1706 -0.0118 0.4512 0.0541 1.0000 Uiso R . . . . . .
H201 H 0.0284 0.0674 0.4616 0.0671 1.0000 Uiso R . . . . . .
H211 H 0.0509 0.2272 0.4884 0.0592 1.0000 Uiso R . . . . . .
H221 H 0.2144 0.3089 0.4892 0.0432 1.0000 Uiso R . . . . . .
H251 H 0.0096 0.4657 0.2735 0.0349 1.0000 Uiso R . . . . . .
H261 H -0.0923 0.5195 0.1769 0.0387 1.0000 Uiso R . . . . . .
H271 H -0.0090 0.5998 0.1004 0.0390 1.0000 Uiso R . . . . . .
H281 H 0.1747 0.6260 0.1189 0.0380 1.0000 Uiso R . . . . . .
H302 H 0.3405 0.5963 0.1676 0.0493 1.0000 Uiso R . . . . . .
H301 H 0.3610 0.5292 0.2261 0.0489 1.0000 Uiso R . . . . . .
H303 H 0.3501 0.6327 0.2501 0.0490 1.0000 Uiso R . . . . . .
H321 H 0.2013 0.6006 0.4437 0.0412 1.0000 Uiso R . . . . . .
H331 H 0.0952 0.6097 0.5320 0.0510 1.0000 Uiso R . . . . . .
H341 H -0.0331 0.4863 0.5321 0.0550 1.0000 Uiso R . . . . . .
H351 H -0.0528 0.3578 0.4526 0.0538 1.0000 Uiso R . . . . . .
H372 H -0.0104 0.2701 0.3557 0.0662 1.0000 Uiso R . . . . . .
H371 H 0.0161 0.3256 0.2926 0.0660 1.0000 Uiso R . . . . . .
H373 H 0.1079 0.2867 0.3427 0.0661 1.0000 Uiso R . . . . . .
H381 H 0.2708 0.3940 0.1857 0.0288 1.0000 Uiso R . . . . . .
H391 H 0.1437 0.3057 0.2215 0.0288 1.0000 Uiso R . . . . . .
H401 H 0.1703 0.1527 0.1709 0.0339 1.0000 Uiso R . . . . . .
H402 H 0.1588 0.1614 0.2543 0.0340 1.0000 Uiso R . . . . . .
H412 H 0.3462 0.1392 0.1975 0.0331 1.0000 Uiso R . . . . . .
H411 H 0.3013 0.0850 0.2553 0.0332 1.0000 Uiso R . . . . . .
H421 H 0.4004 0.1837 0.3460 0.0313 1.0000 Uiso R . . . . . .
H431 H 0.5250 0.2882 0.3292 0.0334 1.0000 Uiso R . . . . . .
H441 H 0.5213 0.2488 0.1982 0.0369 1.0000 Uiso R . . . . . .
H442 H 0.5292 0.3564 0.2266 0.0367 1.0000 Uiso R . . . . . .
H451 H 0.3566 0.2438 0.1381 0.0325 1.0000 Uiso R . . . . . .
H452 H 0.3990 0.3465 0.1320 0.0319 1.0000 Uiso R . . . . . .
H511 H 0.1465 0.2303 0.7985 0.0259 1.0000 Uiso R . . . . . .
H521 H 0.0565 0.1013 0.8272 0.0319 1.0000 Uiso R . . . . . .
H522 H 0.1583 0.0692 0.7996 0.0320 1.0000 Uiso R . . . . . .
H531 H 0.1435 0.0064 0.9054 0.0332 1.0000 Uiso R . . . . . .
H532 H 0.2455 0.0777 0.9195 0.0328 1.0000 Uiso R . . . . . .
H541 H 0.0525 0.1060 0.9652 0.0350 1.0000 Uiso R . . . . . .
H542 H 0.1638 0.1103 1.0153 0.0348 1.0000 Uiso R . . . . . .
H571 H 0.1285 0.2624 1.0729 0.0308 1.0000 Uiso R . . . . . .
H581 H 0.1453 0.4187 1.0700 0.0302 1.0000 Uiso R . . . . . .
H621 H -0.0331 0.4110 0.9351 0.0302 1.0000 Uiso R . . . . . .
H631 H -0.1991 0.4570 0.9310 0.0371 1.0000 Uiso R . . . . . .
H641 H -0.2189 0.6127 0.9464 0.0399 1.0000 Uiso R . . . . . .
H651 H -0.0756 0.7204 0.9579 0.0350 1.0000 Uiso R . . . . . .
H671 H 0.1205 0.7607 0.9714 0.0421 1.0000 Uiso R . . . . . .
H691 H 0.3156 0.8035 1.0100 0.0732 1.0000 Uiso R . . . . . .
H701 H 0.4799 0.7632 1.0433 0.0851 1.0000 Uiso R . . . . . .
H711 H 0.5047 0.6091 1.0433 0.0740 1.0000 Uiso R . . . . . .
H721 H 0.3640 0.4960 1.0049 0.0449 1.0000 Uiso R . . . . . .
H751 H 0.5623 0.3536 0.7978 0.0470 1.0000 Uiso R . . . . . .
H761 H 0.6633 0.3113 0.7101 0.0650 1.0000 Uiso R . . . . . .
H771 H 0.5953 0.1877 0.6202 0.0721 1.0000 Uiso R . . . . . .
H781 H 0.4257 0.1197 0.6120 0.0681 1.0000 Uiso R . . . . . .
H801 H 0.2557 0.1154 0.6355 0.0689 1.0000 Uiso R . . . . . .
H803 H 0.2655 0.1086 0.7181 0.0690 1.0000 Uiso R . . . . . .
H802 H 0.2255 0.1952 0.6873 0.0691 1.0000 Uiso R . . . . . .
H821 H 0.4676 0.4602 0.9106 0.0388 1.0000 Uiso R . . . . . .
H831 H 0.6118 0.5031 1.0053 0.0575 1.0000 Uiso R . . . . . .
H841 H 0.6913 0.3903 1.0612 0.0661 1.0000 Uiso R . . . . . .
H851 H 0.6380 0.2387 1.0187 0.0532 1.0000 Uiso R . . . . . .
H871 H 0.5533 0.1227 0.9283 0.0650 1.0000 Uiso R . . . . . .
H873 H 0.4310 0.1311 0.9130 0.0650 1.0000 Uiso R . . . . . .
H872 H 0.4996 0.1487 0.8539 0.0650 1.0000 Uiso R . . . . . .
H881 H 0.3021 0.3552 0.6863 0.0421 1.0000 Uiso R . . . . . .
H891 H 0.4066 0.4705 0.7571 0.0460 1.0000 Uiso R . . . . . .
H902 H 0.3360 0.6030 0.7147 0.0533 1.0000 Uiso R . . . . . .
H901 H 0.3527 0.6089 0.8001 0.0531 1.0000 Uiso R . . . . . .
H911 H 0.1568 0.5794 0.7037 0.0412 1.0000 Uiso R . . . . . .
H912 H 0.1884 0.6504 0.7758 0.0415 1.0000 Uiso R . . . . . .
H921 H 0.1239 0.5492 0.8408 0.0350 1.0000 Uiso R . . . . . .
H931 H 0.0267 0.4187 0.7916 0.0401 1.0000 Uiso R . . . . . .
H941 H 0.0379 0.3356 0.6819 0.0511 1.0000 Uiso R . . . . . .
H942 H 0.0053 0.4297 0.6598 0.0511 1.0000 Uiso R . . . . . .
H951 H 0.1544 0.3671 0.6083 0.0572 1.0000 Uiso R . . . . . .
H952 H 0.1680 0.4731 0.6347 0.0570 1.0000 Uiso R . . . . . .
H1021 H 0.6327 0.8061 0.3929 0.0261 1.0000 Uiso R . . . . . .
H1041 H 0.6361 0.9799 0.2469 0.0353 1.0000 Uiso R . . . . . .
H1061 H 0.9097 0.9455 0.3731 0.0249 1.0000 Uiso R . . . . . .
H1101 H 0.9672 0.7947 0.3628 0.0220 1.0000 Uiso R . . . . . .
H1121 H 1.2619 0.8033 0.4787 0.0312 1.0000 Uiso R . . . . . .
H1141 H 1.0153 0.8455 0.5805 0.0271 1.0000 Uiso R . . . . . .
H1181 H 0.7709 0.6822 0.3531 0.0232 1.0000 Uiso R . . . . . .
H1201 H 0.7319 0.4575 0.4524 0.0261 1.0000 Uiso R . . . . . .
H1221 H 0.8184 0.7077 0.5701 0.0250 1.0000 Uiso R . . . . . .
H1261 H 0.6842 0.8125 0.5545 0.0270 1.0000 Uiso R . . . . . .
H1281 H 0.7342 1.0588 0.6766 0.0313 1.0000 Uiso R . . . . . .
H1301 H 0.9304 0.9921 0.5386 0.0251 1.0000 Uiso R . . . . . .
H1421 H 0.5724 0.8883 0.8547 0.0234 1.0000 Uiso R . . . . . .
H1441 H 0.3384 0.9554 0.9592 0.0260 1.0000 Uiso R . . . . . .
H1461 H 0.6394 0.9799 1.0673 0.0212 1.0000 Uiso R . . . . . .
H1501 H 0.7778 1.0459 0.8580 0.0222 1.0000 Uiso R . . . . . .
H1521 H 0.8754 1.2904 0.9831 0.0252 1.0000 Uiso R . . . . . .
H1541 H 0.8397 1.0616 1.0756 0.0220 1.0000 Uiso R . . . . . .
H1581 H 0.9653 0.9428 1.0257 0.0223 1.0000 Uiso R . . . . . .
H1601 H 0.9739 0.7762 1.1789 0.0260 1.0000 Uiso R . . . . . .
H1621 H 0.6933 0.8056 1.0564 0.0228 1.0000 Uiso R . . . . . .
H1651 H 0.9021 0.9286 0.8631 0.0221 1.0000 Uiso R . . . . . .
H1671 H 0.8191 0.6830 0.7400 0.0282 1.0000 Uiso R . . . . . .
H1691 H 0.6562 0.7601 0.8965 0.0220 1.0000 Uiso R . . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ir1 0.01880(6) 0.01411(6) 0.01609(6) -0.00223(4) 0.00361(5) 0.00077(5)
P1 0.0143(3) 0.0211(3) 0.0192(4) -0.0041(3) 0.0010(3) 0.0024(2)
O1 0.0192(9) 0.0184(9) 0.0326(11) -0.0062(8) -0.0063(8) 0.0054(7)
N1 0.0160(9) 0.0156(10) 0.0182(10) -0.0019(8) 0.0042(8) 0.0001(7)
C1 0.0153(11) 0.0162(11) 0.0283(13) 0.0000(10) -0.0009(9) 0.0030(8)
C2 0.0242(13) 0.0142(12) 0.0394(16) 0.0028(11) -0.0019(11) 0.0002(9)
C3 0.0236(13) 0.0185(13) 0.0392(16) -0.0030(11) -0.0095(12) 0.0020(10)
C4 0.0312(15) 0.0184(13) 0.0356(16) -0.0084(11) -0.0074(12) 0.0046(11)
C5 0.0179(11) 0.0196(12) 0.0272(13) -0.0063(10) -0.0027(10) 0.0034(9)
C6 0.0121(10) 0.0155(11) 0.0238(12) -0.0017(9) 0.0023(9) 0.0020(8)
C7 0.0305(14) 0.0285(15) 0.0192(12) -0.0065(10) -0.0020(11) 0.0011(11)
C8 0.0279(14) 0.0273(14) 0.0227(13) 0.0010(11) 0.0012(11) 0.0017(11)
C9 0.0205(13) 0.0184(14) 0.0196(14) 0.0008(11) 0.0045(11) -0.0009(10)
C10 0.0530(19) 0.0169(12) 0.0153(12) 0.0026(10) 0.0038(12) -0.0031(12)
C11 0.067(2) 0.0319(17) 0.0197(14) 0.0065(12) 0.0035(14) 0.0220(16)
C12 0.054(2) 0.076(3) 0.0247(16) 0.0091(17) 0.0047(15) 0.045(2)
C13 0.062(3) 0.099(4) 0.039(2) 0.011(3) 0.003(2) 0.043(3)
C14 0.056(2) 0.056(2) 0.041(2) 0.0101(17) 0.0099(17) 0.043(2)
C15 0.078(3) 0.065(3) 0.041(2) 0.010(2) 0.010(2) 0.038(3)
C16 0.078(3) 0.058(3) 0.0216(16) 0.0056(15) 0.0106(17) 0.035(2)
C17 0.063(2) 0.0322(18) 0.0317(17) 0.0093(14) 0.0064(16) -0.0020(16)
C18 0.064(2) 0.0303(17) 0.0315(17) 0.0039(13) 0.0128(16) 0.0020(16)
C19 0.056(2) 0.0328(19) 0.046(2) -0.0045(15) 0.0121(18) -0.0121(17)
C20 0.073(3) 0.048(2) 0.048(2) 0.0065(18) 0.023(2) -0.012(2)
C21 0.046(2) 0.056(3) 0.043(2) 0.0068(18) 0.0152(17) -0.0060(18)
C22 0.0384(17) 0.0348(17) 0.0334(16) 0.0039(13) 0.0107(13) -0.0041(13)
C23 0.065(2) 0.0214(14) 0.0196(13) 0.0021(11) 0.0016(14) -0.0069(14)
C24 0.0211(12) 0.0202(12) 0.0189(12) -0.0038(9) -0.0011(9) 0.0061(9)
C25 0.0227(13) 0.0357(16) 0.0250(15) -0.0011(12) 0.0011(11) 0.0055(11)
C26 0.0241(14) 0.0430(18) 0.0250(14) -0.0048(13) -0.0039(11) 0.0140(13)
C27 0.0362(16) 0.0330(16) 0.0235(14) 0.0000(12) -0.0018(12) 0.0174(13)
C28 0.0462(18) 0.0190(13) 0.0255(14) -0.0023(11) 0.0067(13) 0.0093(12)
C29 0.0292(14) 0.0165(12) 0.0232(13) -0.0028(10) 0.0030(11) 0.0044(10)
C30 0.0306(15) 0.0266(15) 0.0354(16) 0.0028(12) 0.0087(12) 0.0000(11)
C31 0.0208(14) 0.060(2) 0.0141(14) 0.0071(13) 0.0017(11) 0.0137(14)
C32 0.042(2) 0.039(2) 0.0287(18) 0.0030(15) 0.0073(15) 0.0028(16)
C33 0.049(2) 0.046(2) 0.037(2) 0.0008(17) 0.0133(17) 0.0201(18)
C34 0.0271(16) 0.060(2) 0.044(2) 0.0281(19) 0.0117(14) 0.0144(15)
C35 0.0274(16) 0.068(3) 0.044(2) 0.0143(19) 0.0100(15) 0.0067(16)
C36 0.0359(17) 0.048(2) 0.0270(16) 0.0065(14) 0.0040(13) -0.0020(15)
C37 0.049(2) 0.043(2) 0.046(2) 0.0025(16) 0.0177(17) -0.0098(16)
C38 0.0313(14) 0.0210(13) 0.0170(12) -0.0025(10) 0.0017(10) 0.0034(10)
C39 0.0245(13) 0.0219(13) 0.0213(12) -0.0067(10) -0.0004(10) 0.0041(10)
C40 0.0323(15) 0.0219(14) 0.0287(15) -0.0054(11) -0.0003(12) -0.0036(11)
C41 0.0372(16) 0.0179(13) 0.0236(13) -0.0052(10) 0.0029(11) 0.0033(11)
C42 0.0350(15) 0.0181(13) 0.0192(13) -0.0007(10) 0.0011(11) 0.0089(11)
C43 0.0237(13) 0.0275(14) 0.0248(13) -0.0051(11) 0.0061(10) 0.0103(11)
C44 0.0248(14) 0.0375(17) 0.0259(14) -0.0069(12) 0.0100(11) 0.0014(12)
C45 0.0352(16) 0.0240(16) 0.0210(13) -0.0011(12) 0.0100(12) 0.0036(13)
Ir2 0.01899(6) 0.01641(6) 0.01794(6) 0.00418(5) 0.00114(5) 0.00505(5)
P2 0.0207(4) 0.0185(3) 0.0180(4) 0.0041(3) 0.0014(3) 0.0041(3)
O2 0.0205(9) 0.0162(9) 0.0280(10) 0.0032(7) 0.0023(7) 0.0049(7)
N2 0.0182(10) 0.0134(9) 0.0200(10) 0.0019(8) -0.0002(8) 0.0049(7)
C51 0.0185(11) 0.0154(11) 0.0260(13) 0.0024(9) -0.0023(9) 0.0044(9)
C52 0.0234(13) 0.0178(12) 0.0327(15) -0.0005(11) -0.0020(11) 0.0038(10)
C53 0.0263(13) 0.0136(12) 0.0408(16) 0.0053(11) 0.0003(12) 0.0054(10)
C54 0.0291(14) 0.0163(12) 0.0338(15) 0.0078(11) 0.0044(11) 0.0027(10)
C55 0.0166(11) 0.0180(12) 0.0263(13) 0.0078(10) -0.0015(9) 0.0008(9)
C56 0.0133(10) 0.0163(11) 0.0273(13) 0.0039(10) -0.0011(9) 0.0029(8)
C57 0.0280(13) 0.0242(13) 0.0226(13) 0.0087(10) 0.0026(10) 0.0027(10)
C58 0.0317(14) 0.0194(12) 0.0222(13) 0.0027(10) 0.0040(11) 0.0031(10)
C59 0.0202(12) 0.0134(12) 0.0202(12) 0.0034(10) 0.0027(9) 0.0012(10)
C60 0.0274(13) 0.0139(11) 0.0213(12) 0.0023(9) 0.0068(10) 0.0021(9)
C61 0.0297(13) 0.0159(12) 0.0183(12) 0.0025(9) 0.0011(10) 0.0021(10)
C62 0.0287(14) 0.0159(12) 0.0263(13) 0.0015(10) 0.0009(11) 0.0023(10)
C63 0.0285(15) 0.0275(15) 0.0334(16) 0.0028(12) -0.0019(12) 0.0025(11)
C64 0.0315(15) 0.0317(16) 0.0317(16) 0.0038(12) -0.0001(12) 0.0117(12)
C65 0.0392(17) 0.0234(14) 0.0271(14) 0.0043(11) 0.0037(12) 0.0133(12)
C66 0.0374(16) 0.0167(12) 0.0229(13) 0.0035(10) 0.0058(11) 0.0065(11)
C67 0.0465(19) 0.0164(13) 0.0418(18) 0.0061(12) 0.0176(14) 0.0041(12)
C68 0.0364(16) 0.0177(14) 0.053(2) 0.0032(13) 0.0186(15) -0.0039(12)
C69 0.046(2) 0.0206(16) 0.111(4) 0.003(2) 0.033(2) -0.0048(14)
C70 0.039(2) 0.037(2) 0.138(5) -0.012(3) 0.028(3) -0.0162(17)
C71 0.0258(17) 0.035(2) 0.125(4) -0.012(2) 0.017(2) -0.0023(14)
C72 0.0285(15) 0.0267(16) 0.056(2) -0.0033(14) 0.0138(15) 0.0008(12)
C73 0.0280(14) 0.0201(13) 0.0334(15) -0.0017(11) 0.0118(12) -0.0009(10)
C74 0.0327(16) 0.0270(15) 0.0167(14) 0.0030(11) 0.0020(12) 0.0152(12)
C75 0.0274(15) 0.059(2) 0.0247(15) 0.0169(15) 0.0061(12) 0.0192(14)
C76 0.0348(18) 0.093(3) 0.0298(17) 0.028(2) 0.0117(14) 0.033(2)
C77 0.056(2) 0.087(3) 0.0254(17) 0.0202(19) 0.0166(16) 0.051(2)
C78 0.078(3) 0.048(2) 0.0263(18) 0.0038(16) 0.0131(19) 0.037(2)
C79 0.061(3) 0.0271(17) 0.0235(15) 0.0082(12) 0.0088(15) 0.0216(17)
C80 0.074(3) 0.040(2) 0.0263(17) -0.0061(14) 0.0033(17) -0.0091(19)
C81 0.0163(11) 0.0317(15) 0.0215(12) 0.0044(11) 0.0047(9) 0.0063(10)
C82 0.0247(14) 0.0333(17) 0.0378(17) -0.0031(13) 0.0042(12) 0.0071(12)
C83 0.0253(17) 0.053(3) 0.065(3) -0.024(2) -0.0003(17) 0.0022(16)
C84 0.0244(17) 0.091(4) 0.045(2) -0.023(2) -0.0104(15) 0.013(2)
C85 0.0246(15) 0.072(3) 0.0349(18) 0.0161(18) -0.0011(13) 0.0179(16)
C86 0.0209(13) 0.0377(17) 0.0285(15) 0.0110(13) 0.0046(11) 0.0033(12)
C87 0.0278(16) 0.0373(19) 0.063(2) 0.0228(17) -0.0044(15) 0.0091(13)
C88 0.0481(19) 0.0364(17) 0.0196(13) 0.0093(12) 0.0090(13) 0.0231(14)
C89 0.0289(15) 0.0423(19) 0.0370(17) 0.0214(14) 0.0130(13) 0.0103(13)
C90 0.0441(19) 0.0310(17) 0.055(2) 0.0229(16) 0.0109(16) 0.0015(14)
C91 0.0437(18) 0.0217(14) 0.0342(16) 0.0103(12) 0.0073(13) 0.0093(12)
C92 0.0322(16) 0.0286(15) 0.0288(15) 0.0105(12) 0.0097(12) 0.0203(12)
C93 0.0205(13) 0.0374(17) 0.0388(17) 0.0195(14) -0.0021(12) 0.0077(11)
C94 0.044(2) 0.0363(19) 0.043(2) 0.0088(15) -0.0204(16) 0.0027(15)
C95 0.067(3) 0.047(3) 0.0225(18) -0.0007(17) -0.0091(18) 0.031(2)
B1 0.0154(12) 0.0182(13) 0.0162(13) 0.0027(10) 0.0023(10) 0.0010(9)
C101 0.0162(11) 0.0169(11) 0.0165(11) 0.0003(9) 0.0026(9) 0.0020(8)
C102 0.0191(12) 0.0190(12) 0.0251(13) 0.0053(10) -0.0003(10) -0.0017(9)
C103 0.0208(12) 0.0209(13) 0.0362(16) 0.0056(11) -0.0061(11) -0.0011(10)
C104 0.0323(15) 0.0248(14) 0.0253(14) 0.0070(11) -0.0022(11) 0.0022(11)
C105 0.0267(13) 0.0203(12) 0.0215(12) 0.0044(10) 0.0056(10) 0.0003(10)
C106 0.0194(12) 0.0207(12) 0.0199(12) 0.0000(9) 0.0045(9) 0.0003(9)
C107 0.0340(19) 0.042(2) 0.062(3) 0.0213(19) -0.0104(18) -0.0018(15)
C108 0.0405(17) 0.0331(17) 0.0344(17) 0.0132(14) 0.0080(14) 0.0006(13)
C109 0.0181(13) 0.0189(13) 0.0156(12) 0.0019(10) 0.0026(10) 0.0025(10)
C110 0.0183(11) 0.0185(12) 0.0153(11) -0.0009(9) -0.0003(9) 0.0057(9)
C111 0.0220(12) 0.0245(13) 0.0195(12) 0.0020(10) 0.0042(10) 0.0067(10)
C112 0.0174(12) 0.0316(15) 0.0245(13) 0.0028(11) 0.0021(10) 0.0087(10)
C113 0.0209(12) 0.0377(16) 0.0176(12) 0.0035(11) -0.0019(10) 0.0076(11)
C114 0.0236(14) 0.0289(14) 0.0121(11) 0.0000(10) 0.0020(10) 0.0044(11)
C115 0.0202(13) 0.0410(17) 0.0215(13) 0.0112(12) 0.0072(11) 0.0129(12)
C116 0.0269(15) 0.079(3) 0.0222(15) 0.0058(16) -0.0023(12) 0.0173(16)
C117 0.0149(11) 0.0193(13) 0.0167(12) 0.0027(10) 0.0051(10) 0.0043(9)
C118 0.0168(11) 0.0233(12) 0.0160(11) 0.0012(9) 0.0041(9) 0.0006(9)
C119 0.0170(11) 0.0212(12) 0.0169(11) -0.0007(9) 0.0037(9) 0.0013(9)
C120 0.0213(12) 0.0178(12) 0.0227(12) 0.0009(10) 0.0060(10) 0.0035(9)
C121 0.0246(13) 0.0193(12) 0.0199(12) 0.0033(10) 0.0039(10) 0.0042(10)
C122 0.0208(12) 0.0214(12) 0.0160(11) 0.0008(9) 0.0029(9) 0.0033(9)
C123 0.0336(16) 0.0237(14) 0.0245(14) -0.0008(11) 0.0072(12) -0.0030(11)
C124 0.0372(16) 0.0258(14) 0.0226(13) 0.0073(11) 0.0029(12) 0.0052(12)
C125 0.0183(12) 0.0185(12) 0.0171(12) 0.0031(10) 0.0019(9) 0.0018(9)
C126 0.0224(13) 0.0178(12) 0.0234(14) 0.0009(10) 0.0067(11) 0.0011(10)
C127 0.0258(13) 0.0243(14) 0.0242(14) -0.0006(11) 0.0123(11) 0.0003(10)
C128 0.0326(16) 0.0250(15) 0.0221(15) -0.0045(12) 0.0092(12) 0.0026(12)
C129 0.0268(13) 0.0196(12) 0.0203(12) -0.0032(10) 0.0035(10) -0.0036(10)
C130 0.0223(12) 0.0191(12) 0.0188(12) 0.0002(9) 0.0044(9) -0.0006(9)
C131 0.0330(19) 0.040(2) 0.048(2) -0.0092(17) 0.0248(17) -0.0035(16)
C132 0.0407(18) 0.0259(15) 0.0385(17) -0.0087(13) 0.0115(14) -0.0073(13)
F1 0.0207(9) 0.0609(15) 0.0979(19) 0.0398(14) 0.0044(11) 0.0028(9)
F2 0.0329(11) 0.0551(15) 0.0835(17) 0.0367(13) -0.0059(11) 0.0134(10)
F3 0.0435(14) 0.079(2) 0.102(2) -0.0384(17) -0.0205(14) -0.0113(13)
F4 0.137(7) 0.039(3) 0.059(3) -0.009(2) 0.037(3) -0.049(3)
F5 0.071(4) 0.093(5) 0.053(3) 0.051(3) -0.005(2) -0.021(3)
F6 0.081(4) 0.067(4) 0.156(6) 0.061(4) 0.089(4) 0.026(3)
F104 0.118(11) 0.034(5) 0.164(15) 0.054(8) 0.088(9) 0.021(6)
F105 0.133(13) 0.065(8) 0.029(4) 0.005(4) 0.043(6) -0.027(7)
F106 0.036(4) 0.108(10) 0.112(9) 0.090(8) -0.001(5) -0.019(6)
F7 0.104(2) 0.0435(14) 0.0508(15) 0.0195(12) 0.0515(14) 0.0333(14)
F8 0.0340(11) 0.0815(17) 0.0244(9) -0.0183(10) 0.0028(8) 0.0158(11)
F9 0.0290(9) 0.0593(14) 0.0318(10) 0.0053(9) 0.0125(8) 0.0245(9)
F10 0.053(3) 0.084(3) 0.065(3) -0.009(2) -0.032(3) -0.006(2)
F11 0.064(3) 0.090(3) 0.048(2) -0.007(3) -0.027(2) 0.049(3)
F12 0.0227(17) 0.247(9) 0.0181(18) 0.027(4) 0.0025(13) 0.017(4)
F110 0.015(3) 0.283(18) 0.025(4) 0.019(10) -0.009(3) -0.003(8)
F111 0.142(11) 0.078(6) 0.045(5) 0.036(5) -0.051(6) 0.003(6)
F112 0.099(10) 0.094(8) 0.024(5) -0.030(5) -0.037(5) 0.046(7)
F13 0.085(2) 0.0604(18) 0.0380(13) -0.0193(12) -0.0319(13) 0.0254(15)
F14 0.086(2) 0.0724(19) 0.0451(14) -0.0299(12) 0.0412(14) -0.0309(16)
F15 0.102(2) 0.0246(10) 0.0332(11) -0.0060(8) 0.0037(11) -0.0118(11)
F16 0.119(2) 0.0232(10) 0.0318(11) 0.0115(8) 0.0074(12) 0.0013(12)
F17 0.0392(11) 0.0733(16) 0.0289(10) 0.0222(10) 0.0158(8) 0.0152(10)
F18 0.0423(12) 0.0470(12) 0.0243(10) 0.0129(9) -0.0019(8) 0.0115(9)
F19 0.118(3) 0.0402(15) 0.145(3) 0.0066(16) 0.109(2) -0.0065(15)
F20 0.127(3) 0.087(2) 0.124(3) -0.065(2) 0.112(2) -0.058(2)
F21 0.0360(17) 0.216(5) 0.130(3) 0.064(3) 0.0390(19) 0.015(2)
F22 0.0671(16) 0.0217(11) 0.0768(17) -0.0031(10) 0.0322(14) -0.0026(10)
F23 0.129(3) 0.0438(15) 0.095(2) -0.0293(13) 0.082(2) -0.0499(16)
F24 0.089(2) 0.0405(15) 0.142(3) -0.0031(17) -0.074(2) -0.0174(14)
B2 0.0153(11) 0.0141(12) 0.0145(12) 0.0001(9) 0.0021(9) 0.0024(9)
C141 0.0156(11) 0.0142(12) 0.0178(13) 0.0028(10) 0.0028(10) 0.0009(9)
C142 0.0206(12) 0.0204(12) 0.0148(11) 0.0005(9) 0.0016(9) 0.0041(9)
C143 0.0167(11) 0.0232(13) 0.0195(12) -0.0011(10) -0.0031(9) 0.0025(9)
C144 0.0154(11) 0.0195(13) 0.0271(14) 0.0018(10) 0.0038(10) 0.0047(9)
C145 0.0207(11) 0.0139(11) 0.0185(11) 0.0019(9) 0.0037(9) 0.0058(8)
C146 0.0182(11) 0.0156(11) 0.0153(11) 0.0009(9) -0.0009(9) 0.0016(8)
C147 0.0198(14) 0.053(2) 0.0258(16) -0.0097(15) -0.0036(12) 0.0140(14)
C148 0.0268(14) 0.0435(18) 0.0210(13) -0.0034(12) 0.0023(11) 0.0125(13)
C149 0.0142(13) 0.0138(14) 0.0152(14) 0.0005(11) -0.0001(11) -0.0033(11)
C150 0.0174(11) 0.0186(12) 0.0152(11) 0.0005(9) -0.0002(9) 0.0012(9)
C151 0.0180(11) 0.0188(12) 0.0190(11) 0.0056(9) 0.0016(9) 0.0038(9)
C152 0.0192(11) 0.0167(11) 0.0230(12) 0.0028(9) 0.0011(9) 0.0009(9)
C153 0.0194(11) 0.0162(11) 0.0176(11) -0.0017(9) 0.0004(9) 0.0000(9)
C154 0.0196(11) 0.0172(12) 0.0165(11) 0.0031(9) 0.0023(9) 0.0012(9)
C155 0.0298(15) 0.0205(13) 0.0243(14) 0.0045(11) 0.0031(11) 0.0046(11)
C156 0.0308(14) 0.0178(12) 0.0219(13) -0.0019(10) 0.0017(11) 0.0002(10)
C157 0.0161(11) 0.0153(11) 0.0174(11) 0.0010(9) 0.0019(9) 0.0021(8)
C158 0.0179(11) 0.0159(11) 0.0183(11) 0.0012(9) 0.0011(9) 0.0011(9)
C159 0.0180(11) 0.0175(11) 0.0211(12) 0.0001(9) -0.0036(9) 0.0015(9)
C160 0.0264(14) 0.0212(14) 0.0203(14) 0.0045(11) -0.0025(12) 0.0055(11)
C161 0.0254(12) 0.0168(12) 0.0196(12) 0.0035(9) 0.0057(10) 0.0032(9)
C162 0.0172(11) 0.0187(12) 0.0197(12) 0.0021(10) 0.0017(9) 0.0029(9)
C172 0.0196(12) 0.0278(15) 0.0344(16) 0.0064(12) -0.0059(11) 0.0002(10)
C163 0.030(2) 0.031(2) 0.031(2) 0.0150(16) 0.0067(15) 0.0088(16)
C164 0.0150(10) 0.0161(11) 0.0160(11) 0.0034(9) 0.0016(8) 0.0009(8)
C165 0.0156(11) 0.0205(12) 0.0164(11) 0.0013(9) 0.0021(9) 0.0007(9)
C166 0.0171(11) 0.0229(13) 0.0221(12) 0.0007(10) 0.0071(9) 0.0025(9)
C167 0.0246(13) 0.0222(13) 0.0183(12) -0.0046(10) 0.0048(10) 0.0009(10)
C168 0.0186(11) 0.0191(12) 0.0175(12) -0.0015(9) 0.0010(9) -0.0007(9)
C169 0.0184(11) 0.0174(12) 0.0151(11) 0.0006(9) 0.0026(9) 0.0012(9)
C170 0.0254(14) 0.0354(17) 0.0289(15) -0.0050(12) 0.0123(12) -0.0032(12)
C171 0.0268(14) 0.0206(14) 0.0263(14) -0.0032(11) 0.0066(11) -0.0056(11)
F25 0.0537(16) 0.146(3) 0.0523(15) -0.0612(17) -0.0291(12) 0.0525(18)
F26 0.0331(15) 0.312(7) 0.0564(18) -0.040(3) -0.0083(13) -0.038(2)
F27 0.253(6) 0.074(2) 0.095(3) -0.015(2) -0.133(4) 0.056(3)
F28 0.128(3) 0.104(3) 0.0634(18) -0.0278(17) 0.0712(19) -0.050(2)
F29 0.139(3) 0.183(4) 0.0328(13) -0.0173(17) -0.0011(15) 0.143(3)
F30 0.0390(11) 0.0680(16) 0.0359(11) -0.0266(10) 0.0095(9) 0.0033(10)
F31 0.0727(14) 0.0263(10) 0.0176(8) 0.0034(7) -0.0078(8) 0.0001(9)
F32 0.0501(11) 0.0211(9) 0.0333(10) 0.0091(8) -0.0016(8) 0.0107(8)
F33 0.0364(12) 0.0633(15) 0.0433(13) 0.0298(11) 0.0140(10) 0.0061(10)
F34 0.0405(11) 0.0684(15) 0.0254(9) -0.0131(9) 0.0086(8) 0.0095(10)
F35 0.099(2) 0.0233(10) 0.0317(11) -0.0075(9) 0.0105(12) -0.0207(12)
F36 0.0448(11) 0.0401(11) 0.0249(9) -0.0087(8) -0.0150(8) 0.0084(9)
F37 0.0297(10) 0.0398(12) 0.0667(15) -0.0167(10) -0.0181(10) -0.0020(8)
F38 0.0235(9) 0.0361(11) 0.0541(13) 0.0090(10) -0.0028(9) 0.0103(8)
F39 0.0182(9) 0.0705(16) 0.0637(14) 0.0359(12) -0.0002(9) -0.0053(9)
F40 0.0569(14) 0.0565(14) 0.0318(10) 0.0272(10) -0.0007(9) -0.0056(11)
F41 0.0708(16) 0.0278(11) 0.0457(13) 0.0078(9) 0.0151(11) -0.0134(10)
F42 0.0460(12) 0.0585(15) 0.0842(17) 0.0441(13) 0.0420(12) 0.0210(11)
F43 0.0231(13) 0.279(6) 0.0622(19) 0.037(3) 0.0162(13) 0.007(2)
F44 0.0764(18) 0.097(2) 0.0665(17) -0.0448(15) 0.0561(15) -0.0439(16)
F45 0.128(3) 0.064(2) 0.159(3) 0.039(2) 0.119(3) 0.0140(19)
F46 0.0465(11) 0.0319(10) 0.0369(10) -0.0087(8) 0.0198(9) -0.0196(8)
F47 0.0461(11) 0.0185(8) 0.0384(10) -0.0045(7) 0.0096(8) -0.0001(7)
F48 0.0309(9) 0.0344(10) 0.0367(10) -0.0069(8) -0.0082(8) -0.0081(8)

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.07777(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 . 2.2802(8) yes
Ir1 . N1 . 2.240(2) yes
Ir1 . C38 . 2.138(3) yes
Ir1 . C39 . 2.132(3) yes
Ir1 . C42 . 2.282(3) yes
Ir1 . C43 . 2.238(3) yes
P1 . O1 . 1.617(2) yes
P1 . C24 . 1.822(3) yes
P1 . C31 . 1.812(3) yes
O1 . C1 . 1.451(3) yes
N1 . C6 . 1.361(3) yes
N1 . C9 . 1.355(4) yes
C1 . C2 . 1.513(4) yes
C1 . C6 . 1.505(4) yes
C1 . H11 . 0.981 no
C2 . C3 . 1.514(4) yes
C2 . H22 . 0.967 no
C2 . H21 . 0.967 no
C3 . C4 . 1.526(4) yes
C3 . H31 . 0.969 no
C3 . H32 . 0.974 no
C4 . C5 . 1.515(4) yes
C4 . H41 . 0.964 no
C4 . H42 . 0.971 no
C5 . C6 . 1.399(4) yes
C5 . C7 . 1.386(4) yes
C7 . C8 . 1.371(4) yes
C7 . H71 . 0.918 no
C8 . C9 . 1.405(4) yes
C8 . H81 . 0.931 no
C9 . C10 . 1.464(4) yes
C10 . C11 . 1.387(5) yes
C10 . C23 . 1.447(5) yes
C11 . C12 . 1.429(6) yes
C11 . C16 . 1.485(5) yes
C12 . C13 . 1.388(6) yes
C12 . H121 . 0.934 no
C13 . C14 . 1.486(7) yes
C13 . H131 . 0.926 no
C14 . C15 . 1.310(7) yes
C14 . H141 . 0.927 no
C15 . C16 . 1.366(6) yes
C15 . H151 . 0.947 no
C16 . C17 . 1.398(6) yes
C17 . C18 . 1.356(6) yes
C17 . H171 . 0.930 no
C18 . C19 . 1.463(5) yes
C18 . C23 . 1.417(5) yes
C19 . C20 . 1.348(6) yes
C19 . H191 . 0.928 no
C20 . C21 . 1.408(6) yes
C20 . H201 . 0.948 no
C21 . C22 . 1.365(5) yes
C21 . H211 . 0.952 no
C22 . C23 . 1.419(5) yes
C22 . H221 . 0.944 no
C24 . C25 . 1.395(4) yes
C24 . C29 . 1.407(4) yes
C25 . C26 . 1.392(4) yes
C25 . H251 . 0.940 no
C26 . C27 . 1.375(5) yes
C26 . H261 . 0.934 no
C27 . C28 . 1.387(5) yes
C27 . H271 . 0.929 no
C28 . C29 . 1.396(4) yes
C28 . H281 . 0.934 no
C29 . C30 . 1.516(4) yes
C30 . H302 . 0.958 no
C30 . H301 . 0.973 no
C30 . H303 . 0.959 no
C31 . C32 . 1.431(5) yes
C31 . C36 . 1.380(5) yes
C32 . C33 . 1.381(5) yes
C32 . H321 . 0.945 no
C33 . C34 . 1.388(6) yes
C33 . H331 . 0.942 no
C34 . C35 . 1.335(6) yes
C34 . H341 . 0.939 no
C35 . C36 . 1.423(5) yes
C35 . H351 . 0.931 no
C36 . C37 . 1.483(5) yes
C37 . H372 . 0.968 no
C37 . H371 . 0.971 no
C37 . H373 . 0.971 no
C38 . C39 . 1.427(4) yes
C38 . C45 . 1.519(4) yes
C38 . H381 . 0.971 no
C39 . C40 . 1.504(4) yes
C39 . H391 . 0.984 no
C40 . C41 . 1.545(4) yes
C40 . H401 . 0.975 no
C40 . H402 . 0.973 no
C41 . C42 . 1.507(4) yes
C41 . H412 . 0.967 no
C41 . H411 . 0.968 no
C42 . C43 . 1.378(4) yes
C42 . H421 . 0.984 no
C43 . C44 . 1.505(4) yes
C43 . H431 . 0.975 no
C44 . C45 . 1.530(4) yes
C44 . H441 . 0.983 no
C44 . H442 . 0.981 no
C45 . H451 . 0.967 no
C45 . H452 . 0.972 no
Ir2 . P2 . 2.2829(8) yes
Ir2 . N2 . 2.196(2) yes
Ir2 . C88 . 2.141(3) yes
Ir2 . C89 . 2.140(3) yes
Ir2 . C92 . 2.284(3) yes
Ir2 . C93 . 2.232(3) yes
P2 . O2 . 1.618(2) yes
P2 . C74 . 1.823(3) yes
P2 . C81 . 1.812(3) yes
O2 . C51 . 1.466(3) yes
N2 . C56 . 1.371(3) yes
N2 . C59 . 1.365(4) yes
C51 . C52 . 1.518(4) yes
C51 . C56 . 1.509(4) yes
C51 . H511 . 0.984 no
C52 . C53 . 1.518(4) yes
C52 . H521 . 0.967 no
C52 . H522 . 0.968 no
C53 . C54 . 1.518(4) yes
C53 . H531 . 0.960 no
C53 . H532 . 0.963 no
C54 . C55 . 1.512(4) yes
C54 . H541 . 0.959 no
C54 . H542 . 0.968 no
C55 . C56 . 1.396(4) yes
C55 . C57 . 1.387(4) yes
C57 . C58 . 1.379(4) yes
C57 . H571 . 0.922 no
C58 . C59 . 1.383(4) yes
C58 . H581 . 0.927 no
C59 . C60 . 1.495(4) yes
C60 . C61 . 1.397(4) yes
C60 . C73 . 1.410(4) yes
C61 . C62 . 1.434(4) yes
C61 . C66 . 1.440(4) yes
C62 . C63 . 1.359(4) yes
C62 . H621 . 0.937 no
C63 . C64 . 1.414(4) yes
C63 . H631 . 0.946 no
C64 . C65 . 1.350(4) yes
C64 . H641 . 0.932 no
C65 . C66 . 1.438(4) yes
C65 . H651 . 0.931 no
C66 . C67 . 1.399(4) yes
C67 . C68 . 1.383(5) yes
C67 . H671 . 0.938 no
C68 . C69 . 1.434(5) yes
C68 . C73 . 1.434(4) yes
C69 . C70 . 1.357(6) yes
C69 . H691 . 0.924 no
C70 . C71 . 1.418(6) yes
C70 . H701 . 0.923 no
C71 . C72 . 1.371(5) yes
C71 . H711 . 0.926 no
C72 . C73 . 1.430(5) yes
C72 . H721 . 0.933 no
C74 . C75 . 1.396(5) yes
C74 . C79 . 1.415(5) yes
C75 . C76 . 1.395(5) yes
C75 . H751 . 0.927 no
C76 . C77 . 1.375(6) yes
C76 . H761 . 0.937 no
C77 . C78 . 1.372(7) yes
C77 . H771 . 0.939 no
C78 . C79 . 1.385(5) yes
C78 . H781 . 0.932 no
C79 . C80 . 1.517(6) yes
C80 . H801 . 0.950 no
C80 . H803 . 0.960 no
C80 . H802 . 0.959 no
C81 . C82 . 1.393(4) yes
C81 . C86 . 1.422(4) yes
C82 . C83 . 1.399(5) yes
C82 . H821 . 0.926 no
C83 . C84 . 1.369(6) yes
C83 . H831 . 0.929 no
C84 . C85 . 1.375(6) yes
C84 . H841 . 0.932 no
C85 . C86 . 1.397(5) yes
C85 . H851 . 0.932 no
C86 . C87 . 1.494(5) yes
C87 . H871 . 0.958 no
C87 . H873 . 0.967 no
C87 . H872 . 0.960 no
C88 . C89 . 1.405(5) yes
C88 . C95 . 1.532(5) yes
C88 . H881 . 0.980 no
C89 . C90 . 1.501(5) yes
C89 . H891 . 0.983 no
C90 . C91 . 1.528(5) yes
C90 . H902 . 0.971 no
C90 . H901 . 0.970 no
C91 . C92 . 1.513(4) yes
C91 . H911 . 0.969 no
C91 . H912 . 0.969 no
C92 . C93 . 1.373(5) yes
C92 . H921 . 0.991 no
C93 . C94 . 1.511(5) yes
C93 . H931 . 0.980 no
C94 . C95 . 1.545(6) yes
C94 . H941 . 0.971 no
C94 . H942 . 0.974 no
C95 . H951 . 0.972 no
C95 . H952 . 0.973 no
B1 . C101 . 1.647(4) yes
B1 . C109 . 1.632(4) yes
B1 . C117 . 1.629(4) yes
B1 . C125 . 1.634(4) yes
C101 . C102 . 1.400(3) yes
C101 . C106 . 1.402(3) yes
C102 . C103 . 1.391(4) yes
C102 . H1021 . 0.931 no
C103 . C104 . 1.383(4) yes
C103 . C107 . 1.507(4) yes
C104 . C105 . 1.380(4) yes
C104 . H1041 . 0.926 no
C105 . C106 . 1.399(4) yes
C105 . C108 . 1.495(4) yes
C106 . H1061 . 0.936 no
C107 . F1 . 1.346(5) yes
C107 . F2 . 1.332(4) yes
C107 . F3 . 1.311(5) yes
C108 . F4 . 1.270(5) yes
C108 . F5 . 1.326(5) yes
C108 . F6 . 1.325(5) yes
C108 . F104 . 1.323(8) yes
C108 . F105 . 1.283(8) yes
C108 . F106 . 1.311(7) yes
C109 . C110 . 1.401(4) yes
C109 . C114 . 1.420(4) yes
C110 . C111 . 1.396(4) yes
C110 . H1101 . 0.924 no
C111 . C112 . 1.388(4) yes
C111 . C115 . 1.491(4) yes
C112 . C113 . 1.389(4) yes
C112 . H1121 . 0.936 no
C113 . C114 . 1.379(4) yes
C113 . C116 . 1.503(4) yes
C114 . H1141 . 0.934 no
C115 . F7 . 1.332(4) yes
C115 . F8 . 1.337(4) yes
C115 . F9 . 1.334(3) yes
C116 . F10 . 1.382(5) yes
C116 . F11 . 1.307(5) yes
C116 . F12 . 1.267(5) yes
C116 . F110 . 1.223(7) yes
C116 . F111 . 1.369(7) yes
C116 . F112 . 1.286(7) yes
C117 . C118 . 1.405(4) yes
C117 . C122 . 1.409(4) yes
C118 . C119 . 1.393(4) yes
C118 . H1181 . 0.931 no
C119 . C120 . 1.397(4) yes
C119 . C123 . 1.489(4) yes
C120 . C121 . 1.398(4) yes
C120 . H1201 . 0.937 no
C121 . C122 . 1.386(4) yes
C121 . C124 . 1.494(4) yes
C122 . H1221 . 0.932 no
C123 . F13 . 1.328(4) yes
C123 . F14 . 1.321(4) yes
C123 . F15 . 1.327(4) yes
C124 . F16 . 1.341(4) yes
C124 . F17 . 1.339(4) yes
C124 . F18 . 1.334(4) yes
C125 . C126 . 1.404(3) yes
C125 . C130 . 1.401(4) yes
C126 . C127 . 1.399(4) yes
C126 . H1261 . 0.923 no
C127 . C128 . 1.382(4) yes
C127 . C131 . 1.492(5) yes
C128 . C129 . 1.383(4) yes
C128 . H1281 . 0.934 no
C129 . C130 . 1.386(4) yes
C129 . C132 . 1.490(4) yes
C130 . H1301 . 0.933 no
C131 . F19 . 1.289(5) yes
C131 . F20 . 1.280(5) yes
C131 . F21 . 1.315(6) yes
C132 . F22 . 1.351(4) yes
C132 . F23 . 1.321(4) yes
C132 . F24 . 1.301(4) yes
B2 . C141 . 1.641(4) yes
B2 . C149 . 1.635(4) yes
B2 . C157 . 1.640(4) yes
B2 . C164 . 1.636(4) yes
C141 . C142 . 1.399(3) yes
C141 . C146 . 1.396(4) yes
C142 . C143 . 1.392(4) yes
C142 . H1421 . 0.925 no
C143 . C144 . 1.381(4) yes
C143 . C147 . 1.499(4) yes
C144 . C145 . 1.388(4) yes
C144 . H1441 . 0.929 no
C145 . C146 . 1.384(4) yes
C145 . C148 . 1.492(4) yes
C146 . H1461 . 0.932 no
C147 . F25 . 1.286(4) yes
C147 . F26 . 1.290(5) yes
C147 . F27 . 1.266(5) yes
C148 . F28 . 1.316(4) yes
C148 . F29 . 1.313(4) yes
C148 . F30 . 1.309(4) yes
C149 . C150 . 1.420(4) yes
C149 . C154 . 1.402(4) yes
C150 . C151 . 1.391(4) yes
C150 . H1501 . 0.937 no
C151 . C152 . 1.388(4) yes
C151 . C155 . 1.498(4) yes
C152 . C153 . 1.393(4) yes
C152 . H1521 . 0.932 no
C153 . C154 . 1.385(4) yes
C153 . C156 . 1.497(4) yes
C154 . H1541 . 0.933 no
C155 . F31 . 1.335(3) yes
C155 . F32 . 1.341(3) yes
C155 . F33 . 1.351(4) yes
C156 . F34 . 1.342(4) yes
C156 . F35 . 1.338(3) yes
C156 . F36 . 1.327(3) yes
C157 . C158 . 1.411(3) yes
C157 . C162 . 1.384(3) yes
C158 . C159 . 1.385(3) yes
C158 . H1581 . 0.936 no
C159 . C160 . 1.397(4) yes
C159 . C172 . 1.498(4) yes
C160 . C161 . 1.386(4) yes
C160 . H1601 . 0.927 no
C161 . C162 . 1.407(3) yes
C161 . C163 . 1.498(4) yes
C162 . H1621 . 0.938 no
C172 . F37 . 1.341(4) yes
C172 . F38 . 1.334(4) yes
C172 . F39 . 1.349(4) yes
C163 . F40 . 1.331(4) yes
C163 . F41 . 1.331(5) yes
C163 . F42 . 1.336(5) yes
C164 . C165 . 1.397(3) yes
C164 . C169 . 1.400(3) yes
C165 . C166 . 1.395(4) yes
C165 . H1651 . 0.942 no
C166 . C167 . 1.387(4) yes
C166 . C170 . 1.497(4) yes
C167 . C168 . 1.392(4) yes
C167 . H1671 . 0.927 no
C168 . C169 . 1.387(4) yes
C168 . C171 . 1.495(4) yes
C169 . H1691 . 0.925 no
C170 . F43 . 1.274(4) yes
C170 . F44 . 1.291(4) yes
C170 . F45 . 1.327(4) yes
C171 . F46 . 1.348(3) yes
C171 . F47 . 1.337(4) yes
C171 . F48 . 1.357(4) 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 . Ir1 . N1 . 85.13(6) yes
P1 . Ir1 . C38 . 92.16(8) yes
N1 . Ir1 . C38 . 158.24(9) yes
P1 . Ir1 . C39 . 91.78(8) yes
N1 . Ir1 . C39 . 162.32(9) yes
C38 . Ir1 . C39 . 39.05(11) yes
P1 . Ir1 . C42 . 167.08(8) yes
N1 . Ir1 . C42 . 101.38(9) yes
C38 . Ir1 . C42 . 85.82(11) yes
C39 . Ir1 . C42 . 78.62(11) yes
P1 . Ir1 . C43 . 156.27(8) yes
N1 . Ir1 . C43 . 94.06(9) yes
C38 . Ir1 . C43 . 79.85(11) yes
C39 . Ir1 . C43 . 95.67(11) yes
C42 . Ir1 . C43 . 35.48(10) yes
Ir1 . P1 . O1 . 107.78(8) yes
Ir1 . P1 . C24 . 122.50(9) yes
O1 . P1 . C24 . 100.13(11) yes
Ir1 . P1 . C31 . 118.42(13) yes
O1 . P1 . C31 . 101.25(15) yes
C24 . P1 . C31 . 103.34(14) yes
P1 . O1 . C1 . 117.89(16) yes
Ir1 . N1 . C6 . 116.88(16) yes
Ir1 . N1 . C9 . 124.39(18) yes
C6 . N1 . C9 . 117.6(2) yes
O1 . C1 . C2 . 106.5(2) yes
O1 . C1 . C6 . 109.0(2) yes
C2 . C1 . C6 . 113.6(2) yes
O1 . C1 . H11 . 108.2 no
C2 . C1 . H11 . 109.7 no
C6 . C1 . H11 . 109.7 no
C1 . C2 . C3 . 110.4(2) yes
C1 . C2 . H22 . 110.0 no
C3 . C2 . H22 . 109.2 no
C1 . C2 . H21 . 108.9 no
C3 . C2 . H21 . 109.5 no
H22 . C2 . H21 . 108.8 no
C2 . C3 . C4 . 110.1(2) yes
C2 . C3 . H31 . 108.9 no
C4 . C3 . H31 . 109.2 no
C2 . C3 . H32 . 110.5 no
C4 . C3 . H32 . 109.2 no
H31 . C3 . H32 . 109.0 no
C3 . C4 . C5 . 113.5(2) yes
C3 . C4 . H41 . 109.3 no
C5 . C4 . H41 . 108.4 no
C3 . C4 . H42 . 107.2 no
C5 . C4 . H42 . 108.6 no
H41 . C4 . H42 . 109.8 no
C4 . C5 . C6 . 122.5(3) yes
C4 . C5 . C7 . 120.2(3) yes
C6 . C5 . C7 . 117.3(2) yes
C1 . C6 . C5 . 119.9(2) yes
C1 . C6 . N1 . 116.2(2) yes
C5 . C6 . N1 . 123.9(2) yes
C5 . C7 . C8 . 119.7(3) yes
C5 . C7 . H71 . 120.8 no
C8 . C7 . H71 . 119.6 no
C7 . C8 . C9 . 120.5(3) yes
C7 . C8 . H81 . 119.8 no
C9 . C8 . H81 . 119.7 no
C8 . C9 . N1 . 120.8(3) yes
C8 . C9 . C10 . 117.2(3) yes
N1 . C9 . C10 . 122.0(3) yes
C9 . C10 . C11 . 118.7(3) yes
C9 . C10 . C23 . 118.2(3) yes
C11 . C10 . C23 . 122.8(3) yes
C10 . C11 . C12 . 122.2(3) yes
C10 . C11 . C16 . 117.5(4) yes
C12 . C11 . C16 . 120.3(3) yes
C11 . C12 . C13 . 118.7(5) yes
C11 . C12 . H121 . 119.9 no
C13 . C12 . H121 . 121.4 no
C12 . C13 . C14 . 118.9(5) yes
C12 . C13 . H131 . 119.5 no
C14 . C13 . H131 . 121.6 no
C13 . C14 . C15 . 120.8(4) yes
C13 . C14 . H141 . 118.7 no
C15 . C14 . H141 . 120.5 no
C14 . C15 . C16 . 124.3(5) yes
C14 . C15 . H151 . 118.4 no
C16 . C15 . H151 . 117.3 no
C11 . C16 . C15 . 117.1(5) yes
C11 . C16 . C17 . 116.3(4) yes
C15 . C16 . C17 . 126.6(4) yes
C16 . C17 . C18 . 126.6(4) yes
C16 . C17 . H171 . 116.7 no
C18 . C17 . H171 . 116.7 no
C17 . C18 . C19 . 122.6(3) yes
C17 . C18 . C23 . 118.2(4) yes
C19 . C18 . C23 . 119.0(4) yes
C18 . C19 . C20 . 118.4(4) yes
C18 . C19 . H191 . 120.1 no
C20 . C19 . H191 . 121.4 no
C19 . C20 . C21 . 122.7(4) yes
C19 . C20 . H201 . 118.9 no
C21 . C20 . H201 . 118.4 no
C20 . C21 . C22 . 119.8(4) yes
C20 . C21 . H211 . 120.4 no
C22 . C21 . H211 . 119.8 no
C21 . C22 . C23 . 120.8(4) yes
C21 . C22 . H221 . 119.8 no
C23 . C22 . H221 . 119.3 no
C10 . C23 . C22 . 122.6(3) yes
C10 . C23 . C18 . 118.3(4) yes
C22 . C23 . C18 . 119.1(3) yes
P1 . C24 . C25 . 118.7(2) yes
P1 . C24 . C29 . 121.8(2) yes
C25 . C24 . C29 . 119.4(3) yes
C24 . C25 . C26 . 121.3(3) yes
C24 . C25 . H251 . 119.3 no
C26 . C25 . H251 . 119.5 no
C25 . C26 . C27 . 119.7(3) yes
C25 . C26 . H261 . 120.8 no
C27 . C26 . H261 . 119.6 no
C26 . C27 . C28 . 119.4(3) yes
C26 . C27 . H271 . 120.3 no
C28 . C27 . H271 . 120.3 no
C27 . C28 . C29 . 122.3(3) yes
C27 . C28 . H281 . 119.0 no
C29 . C28 . H281 . 118.7 no
C24 . C29 . C28 . 118.0(3) yes
C24 . C29 . C30 . 124.7(2) yes
C28 . C29 . C30 . 117.3(3) yes
C29 . C30 . H302 . 108.2 no
C29 . C30 . H301 . 110.7 no
H302 . C30 . H301 . 110.0 no
C29 . C30 . H303 . 109.3 no
H302 . C30 . H303 . 109.5 no
H301 . C30 . H303 . 109.2 no
P1 . C31 . C32 . 116.0(3) yes
P1 . C31 . C36 . 123.7(3) yes
C32 . C31 . C36 . 120.2(3) yes
C31 . C32 . C33 . 120.3(4) yes
C31 . C32 . H321 . 120.3 no
C33 . C32 . H321 . 119.4 no
C32 . C33 . C34 . 117.6(4) yes
C32 . C33 . H331 . 120.2 no
C34 . C33 . H331 . 122.2 no
C33 . C34 . C35 . 123.5(3) yes
C33 . C34 . H341 . 118.0 no
C35 . C34 . H341 . 118.5 no
C34 . C35 . C36 . 120.5(4) yes
C34 . C35 . H351 . 119.7 no
C36 . C35 . H351 . 119.7 no
C35 . C36 . C31 . 117.8(4) yes
C35 . C36 . C37 . 118.6(3) yes
C31 . C36 . C37 . 123.5(3) yes
C36 . C37 . H372 . 108.8 no
C36 . C37 . H371 . 111.1 no
H372 . C37 . H371 . 110.1 no
C36 . C37 . H373 . 108.6 no
H372 . C37 . H373 . 108.8 no
H371 . C37 . H373 . 109.5 no
Ir1 . C38 . C39 . 70.25(15) yes
Ir1 . C38 . C45 . 114.64(19) yes
C39 . C38 . C45 . 125.3(3) yes
Ir1 . C38 . H381 . 111.9 no
C39 . C38 . H381 . 113.7 no
C45 . C38 . H381 . 113.3 no
Ir1 . C39 . C38 . 70.70(15) yes
Ir1 . C39 . C40 . 112.29(19) yes
C38 . C39 . C40 . 125.6(3) yes
Ir1 . C39 . H391 . 112.8 no
C38 . C39 . H391 . 114.8 no
C40 . C39 . H391 . 112.9 no
C39 . C40 . C41 . 112.4(2) yes
C39 . C40 . H401 . 109.0 no
C41 . C40 . H401 . 109.1 no
C39 . C40 . H402 . 107.8 no
C41 . C40 . H402 . 108.5 no
H401 . C40 . H402 . 110.1 no
C40 . C41 . C42 . 111.0(2) yes
C40 . C41 . H412 . 109.5 no
C42 . C41 . H412 . 109.0 no
C40 . C41 . H411 . 108.9 no
C42 . C41 . H411 . 109.1 no
H412 . C41 . H411 . 109.4 no
C41 . C42 . Ir1 . 112.29(19) yes
C41 . C42 . C43 . 125.5(3) yes
Ir1 . C42 . C43 . 70.52(16) yes
C41 . C42 . H421 . 114.4 no
Ir1 . C42 . H421 . 111.2 no
C43 . C42 . H421 . 114.0 no
Ir1 . C43 . C42 . 74.00(17) yes
Ir1 . C43 . C44 . 108.56(19) yes
C42 . C43 . C44 . 124.3(3) yes
Ir1 . C43 . H431 . 113.7 no
C42 . C43 . H431 . 115.5 no
C44 . C43 . H431 . 113.4 no
C43 . C44 . C45 . 112.8(2) yes
C43 . C44 . H441 . 108.0 no
C45 . C44 . H441 . 109.4 no
C43 . C44 . H442 . 107.7 no
C45 . C44 . H442 . 108.9 no
H441 . C44 . H442 . 110.0 no
C44 . C45 . C38 . 113.1(2) yes
C44 . C45 . H451 . 108.4 no
C38 . C45 . H451 . 109.1 no
C44 . C45 . H452 . 108.4 no
C38 . C45 . H452 . 107.9 no
H451 . C45 . H452 . 110.0 no
P2 . Ir2 . N2 . 86.76(6) yes
P2 . Ir2 . C88 . 89.97(8) yes
N2 . Ir2 . C88 . 159.25(11) yes
P2 . Ir2 . C89 . 93.67(9) yes
N2 . Ir2 . C89 . 162.36(11) yes
C88 . Ir2 . C89 . 38.33(13) yes
P2 . Ir2 . C92 . 171.78(8) yes
N2 . Ir2 . C92 . 99.61(9) yes
C88 . Ir2 . C92 . 85.87(11) yes
C89 . Ir2 . C92 . 78.68(12) yes
P2 . Ir2 . C93 . 150.50(9) yes
N2 . Ir2 . C93 . 92.05(10) yes
C88 . Ir2 . C93 . 80.84(12) yes
C89 . Ir2 . C93 . 96.10(12) yes
C92 . Ir2 . C93 . 35.36(12) yes
Ir2 . P2 . O2 . 107.32(7) yes
Ir2 . P2 . C74 . 120.02(10) yes
O2 . P2 . C74 . 103.67(13) yes
Ir2 . P2 . C81 . 118.43(10) yes
O2 . P2 . C81 . 104.34(11) yes
C74 . P2 . C81 . 101.17(14) yes
P2 . O2 . C51 . 117.47(15) yes
Ir2 . N2 . C56 . 117.06(17) yes
Ir2 . N2 . C59 . 125.13(17) yes
C56 . N2 . C59 . 117.2(2) yes
O2 . C51 . C52 . 107.1(2) yes
O2 . C51 . C56 . 108.4(2) yes
C52 . C51 . C56 . 113.2(2) yes
O2 . C51 . H511 . 109.3 no
C52 . C51 . H511 . 109.9 no
C56 . C51 . H511 . 108.9 no
C51 . C52 . C53 . 111.1(2) yes
C51 . C52 . H521 . 109.4 no
C53 . C52 . H521 . 109.8 no
C51 . C52 . H522 . 108.6 no
C53 . C52 . H522 . 108.4 no
H521 . C52 . H522 . 109.5 no
C52 . C53 . C54 . 109.7(2) yes
C52 . C53 . H531 . 110.8 no
C54 . C53 . H531 . 109.9 no
C52 . C53 . H532 . 108.5 no
C54 . C53 . H532 . 109.3 no
H531 . C53 . H532 . 108.5 no
C53 . C54 . C55 . 113.2(2) yes
C53 . C54 . H541 . 109.3 no
C55 . C54 . H541 . 109.0 no
C53 . C54 . H542 . 108.2 no
C55 . C54 . H542 . 108.3 no
H541 . C54 . H542 . 108.8 no
C54 . C55 . C56 . 122.1(3) yes
C54 . C55 . C57 . 120.0(2) yes
C56 . C55 . C57 . 117.9(2) yes
C51 . C56 . C55 . 120.8(2) yes
C51 . C56 . N2 . 116.0(2) yes
C55 . C56 . N2 . 123.3(3) yes
C55 . C57 . C58 . 119.4(2) yes
C55 . C57 . H571 . 119.8 no
C58 . C57 . H571 . 120.8 no
C57 . C58 . C59 . 120.5(3) yes
C57 . C58 . H581 . 120.0 no
C59 . C58 . H581 . 119.4 no
C58 . C59 . N2 . 121.5(2) yes
C58 . C59 . C60 . 116.3(3) yes
N2 . C59 . C60 . 121.8(2) yes
C59 . C60 . C61 . 117.1(2) yes
C59 . C60 . C73 . 121.8(3) yes
C61 . C60 . C73 . 120.4(2) yes
C60 . C61 . C62 . 123.2(2) yes
C60 . C61 . C66 . 119.9(2) yes
C62 . C61 . C66 . 116.9(3) yes
C61 . C62 . C63 . 121.6(3) yes
C61 . C62 . H621 . 118.8 no
C63 . C62 . H621 . 119.5 no
C62 . C63 . C64 . 121.0(3) yes
C62 . C63 . H631 . 119.9 no
C64 . C63 . H631 . 119.1 no
C63 . C64 . C65 . 119.9(3) yes
C63 . C64 . H641 . 119.9 no
C65 . C64 . H641 . 120.1 no
C64 . C65 . C66 . 121.3(3) yes
C64 . C65 . H651 . 119.1 no
C66 . C65 . H651 . 119.7 no
C61 . C66 . C65 . 119.0(3) yes
C61 . C66 . C67 . 119.0(3) yes
C65 . C66 . C67 . 121.9(3) yes
C66 . C67 . C68 . 121.2(3) yes
C66 . C67 . H671 . 118.5 no
C68 . C67 . H671 . 120.4 no
C67 . C68 . C69 . 121.0(3) yes
C67 . C68 . C73 . 120.2(3) yes
C69 . C68 . C73 . 118.6(3) yes
C68 . C69 . C70 . 121.2(4) yes
C68 . C69 . H691 . 119.8 no
C70 . C69 . H691 . 119.0 no
C69 . C70 . C71 . 120.3(3) yes
C69 . C70 . H701 . 119.5 no
C71 . C70 . H701 . 120.3 no
C70 . C71 . C72 . 120.7(4) yes
C70 . C71 . H711 . 119.7 no
C72 . C71 . H711 . 119.6 no
C71 . C72 . C73 . 120.7(3) yes
C71 . C72 . H721 . 119.8 no
C73 . C72 . H721 . 119.5 no
C68 . C73 . C72 . 118.5(3) yes
C68 . C73 . C60 . 119.0(3) yes
C72 . C73 . C60 . 122.4(3) yes
P2 . C74 . C75 . 117.2(3) yes
P2 . C74 . C79 . 123.4(3) yes
C75 . C74 . C79 . 119.4(3) yes
C74 . C75 . C76 . 120.6(4) yes
C74 . C75 . H751 . 119.6 no
C76 . C75 . H751 . 119.8 no
C75 . C76 . C77 . 119.7(4) yes
C75 . C76 . H761 . 120.5 no
C77 . C76 . H761 . 119.8 no
C76 . C77 . C78 . 119.7(3) yes
C76 . C77 . H771 . 121.5 no
C78 . C77 . H771 . 118.8 no
C77 . C78 . C79 . 122.7(4) yes
C77 . C78 . H781 . 118.9 no
C79 . C78 . H781 . 118.4 no
C74 . C79 . C78 . 117.7(4) yes
C74 . C79 . C80 . 124.1(3) yes
C78 . C79 . C80 . 118.2(4) yes
C79 . C80 . H801 . 109.7 no
C79 . C80 . H803 . 108.5 no
H801 . C80 . H803 . 109.5 no
C79 . C80 . H802 . 109.2 no
H801 . C80 . H802 . 110.0 no
H803 . C80 . H802 . 110.0 no
P2 . C81 . C82 . 116.6(2) yes
P2 . C81 . C86 . 123.5(2) yes
C82 . C81 . C86 . 119.8(3) yes
C81 . C82 . C83 . 120.8(3) yes
C81 . C82 . H821 . 119.0 no
C83 . C82 . H821 . 120.1 no
C82 . C83 . C84 . 118.7(4) yes
C82 . C83 . H831 . 119.8 no
C84 . C83 . H831 . 121.5 no
C83 . C84 . C85 . 121.5(3) yes
C83 . C84 . H841 . 119.7 no
C85 . C84 . H841 . 118.8 no
C84 . C85 . C86 . 121.3(3) yes
C84 . C85 . H851 . 119.9 no
C86 . C85 . H851 . 118.7 no
C81 . C86 . C85 . 117.5(3) yes
C81 . C86 . C87 . 123.2(3) yes
C85 . C86 . C87 . 119.2(3) yes
C86 . C87 . H871 . 110.0 no
C86 . C87 . H873 . 110.1 no
H871 . C87 . H873 . 109.0 no
C86 . C87 . H872 . 110.0 no
H871 . C87 . H872 . 109.6 no
H873 . C87 . H872 . 108.1 no
Ir2 . C88 . C89 . 70.81(17) yes
Ir2 . C88 . C95 . 113.8(3) yes
C89 . C88 . C95 . 125.5(3) yes
Ir2 . C88 . H881 . 113.2 no
C89 . C88 . H881 . 114.2 no
C95 . C88 . H881 . 112.4 no
Ir2 . C89 . C88 . 70.86(17) yes
Ir2 . C89 . C90 . 111.6(2) yes
C88 . C89 . C90 . 125.9(3) yes
Ir2 . C89 . H891 . 112.8 no
C88 . C89 . H891 . 114.3 no
C90 . C89 . H891 . 113.4 no
C89 . C90 . C91 . 112.8(3) yes
C89 . C90 . H902 . 107.9 no
C91 . C90 . H902 . 110.1 no
C89 . C90 . H901 . 108.3 no
C91 . C90 . H901 . 108.5 no
H902 . C90 . H901 . 109.2 no
C90 . C91 . C92 . 111.2(2) yes
C90 . C91 . H911 . 109.0 no
C92 . C91 . H911 . 108.7 no
C90 . C91 . H912 . 109.7 no
C92 . C91 . H912 . 108.5 no
H911 . C91 . H912 . 109.7 no
C91 . C92 . Ir2 . 111.7(2) yes
C91 . C92 . C93 . 126.0(3) yes
Ir2 . C92 . C93 . 70.24(16) yes
C91 . C92 . H921 . 113.9 no
Ir2 . C92 . H921 . 111.2 no
C93 . C92 . H921 . 114.6 no
Ir2 . C93 . C92 . 74.40(17) yes
Ir2 . C93 . C94 . 106.7(2) yes
C92 . C93 . C94 . 124.9(3) yes
Ir2 . C93 . H931 . 111.6 no
C92 . C93 . H931 . 115.3 no
C94 . C93 . H931 . 114.7 no
C93 . C94 . C95 . 112.9(3) yes
C93 . C94 . H941 . 107.2 no
C95 . C94 . H941 . 109.2 no
C93 . C94 . H942 . 109.1 no
C95 . C94 . H942 . 109.7 no
H941 . C94 . H942 . 108.7 no
C94 . C95 . C88 . 112.0(3) yes
C94 . C95 . H951 . 108.7 no
C88 . C95 . H951 . 109.8 no
C94 . C95 . H952 . 109.0 no
C88 . C95 . H952 . 109.2 no
H951 . C95 . H952 . 108.1 no
C101 . B1 . C109 . 112.8(2) yes
C101 . B1 . C117 . 111.6(2) yes
C109 . B1 . C117 . 103.0(2) yes
C101 . B1 . C125 . 103.3(2) yes
C109 . B1 . C125 . 112.0(2) yes
C117 . B1 . C125 . 114.5(2) yes
B1 . C101 . C102 . 119.9(2) yes
B1 . C101 . C106 . 123.9(2) yes
C102 . C101 . C106 . 115.6(2) yes
C101 . C102 . C103 . 122.7(2) yes
C101 . C102 . H1021 . 119.8 no
C103 . C102 . H1021 . 117.6 no
C102 . C103 . C104 . 120.4(3) yes
C102 . C103 . C107 . 120.0(3) yes
C104 . C103 . C107 . 119.5(3) yes
C103 . C104 . C105 . 118.5(2) yes
C103 . C104 . H1041 . 120.6 no
C105 . C104 . H1041 . 120.9 no
C104 . C105 . C106 . 120.9(2) yes
C104 . C105 . C108 . 119.6(2) yes
C106 . C105 . C108 . 119.5(2) yes
C101 . C106 . C105 . 121.8(2) yes
C101 . C106 . H1061 . 119.8 no
C105 . C106 . H1061 . 118.4 no
C103 . C107 . F1 . 112.5(3) yes
C103 . C107 . F2 . 112.6(3) yes
F1 . C107 . F2 . 104.9(4) yes
C103 . C107 . F3 . 112.1(4) yes
F1 . C107 . F3 . 105.2(3) yes
F2 . C107 . F3 . 109.0(3) yes
C105 . C108 . F4 . 112.1(4) yes
C105 . C108 . F5 . 112.6(4) yes
F4 . C108 . F5 . 107.2(5) yes
C105 . C108 . F6 . 112.4(3) yes
F4 . C108 . F6 . 107.0(5) yes
F5 . C108 . F6 . 105.1(5) yes
C105 . C108 . F104 . 112.9(6) yes
C105 . C108 . F105 . 114.5(6) yes
F104 . C108 . F105 . 103.6(9) yes
C105 . C108 . F106 . 115.8(5) yes
F104 . C108 . F106 . 100.6(9) yes
F105 . C108 . F106 . 107.8(9) yes
B1 . C109 . C110 . 121.3(2) yes
B1 . C109 . C114 . 122.2(3) yes
C110 . C109 . C114 . 116.0(3) yes
C109 . C110 . C111 . 122.0(2) yes
C109 . C110 . H1101 . 119.0 no
C111 . C110 . H1101 . 119.0 no
C110 . C111 . C112 . 120.8(2) yes
C110 . C111 . C115 . 119.3(2) yes
C112 . C111 . C115 . 119.9(2) yes
C111 . C112 . C113 . 118.1(2) yes
C111 . C112 . H1121 . 120.6 no
C113 . C112 . H1121 . 121.3 no
C112 . C113 . C114 . 121.6(2) yes
C112 . C113 . C116 . 119.0(2) yes
C114 . C113 . C116 . 119.4(3) yes
C109 . C114 . C113 . 121.5(3) yes
C109 . C114 . H1141 . 119.3 no
C113 . C114 . H1141 . 119.2 no
C111 . C115 . F7 . 112.0(3) yes
C111 . C115 . F8 . 112.7(2) yes
F7 . C115 . F8 . 106.3(3) yes
C111 . C115 . F9 . 112.9(2) yes
F7 . C115 . F9 . 106.9(3) yes
F8 . C115 . F9 . 105.5(3) yes
C113 . C116 . F10 . 109.7(3) yes
C113 . C116 . F11 . 112.7(3) yes
F10 . C116 . F11 . 99.2(4) yes
C113 . C116 . F12 . 116.8(3) yes
F10 . C116 . F12 . 104.7(5) yes
F11 . C116 . F12 . 112.0(5) yes
C113 . C116 . F110 . 117.8(5) yes
C113 . C116 . F111 . 108.0(4) yes
F110 . C116 . F111 . 109.7(11) yes
C113 . C116 . F112 . 112.1(5) yes
F110 . C116 . F112 . 109.0(11) yes
F111 . C116 . F112 . 98.5(8) yes
B1 . C117 . C118 . 121.7(2) yes
B1 . C117 . C122 . 122.4(2) yes
C118 . C117 . C122 . 115.3(2) yes
C117 . C118 . C119 . 122.4(2) yes
C117 . C118 . H1181 . 118.3 no
C119 . C118 . H1181 . 119.2 no
C118 . C119 . C120 . 121.2(2) yes
C118 . C119 . C123 . 119.6(2) yes
C120 . C119 . C123 . 119.2(2) yes
C119 . C120 . C121 . 117.1(2) yes
C119 . C120 . H1201 . 121.2 no
C121 . C120 . H1201 . 121.7 no
C120 . C121 . C122 . 121.4(2) yes
C120 . C121 . C124 . 119.3(2) yes
C122 . C121 . C124 . 119.3(2) yes
C117 . C122 . C121 . 122.5(2) yes
C117 . C122 . H1221 . 118.8 no
C121 . C122 . H1221 . 118.8 no
C119 . C123 . F13 . 113.3(3) yes
C119 . C123 . F14 . 112.5(2) yes
F13 . C123 . F14 . 104.4(3) yes
C119 . C123 . F15 . 113.8(2) yes
F13 . C123 . F15 . 106.3(3) yes
F14 . C123 . F15 . 105.9(3) yes
C121 . C124 . F16 . 113.4(2) yes
C121 . C124 . F17 . 112.5(2) yes
F16 . C124 . F17 . 107.1(3) yes
C121 . C124 . F18 . 112.6(2) yes
F16 . C124 . F18 . 105.9(2) yes
F17 . C124 . F18 . 104.7(2) yes
B1 . C125 . C126 . 123.7(2) yes
B1 . C125 . C130 . 120.6(2) yes
C126 . C125 . C130 . 115.3(2) yes
C125 . C126 . C127 . 122.1(2) yes
C125 . C126 . H1261 . 118.9 no
C127 . C126 . H1261 . 119.0 no
C126 . C127 . C128 . 120.7(3) yes
C126 . C127 . C131 . 119.7(3) yes
C128 . C127 . C131 . 119.6(3) yes
C127 . C128 . C129 . 118.5(3) yes
C127 . C128 . H1281 . 120.1 no
C129 . C128 . H1281 . 121.5 no
C128 . C129 . C130 . 120.6(3) yes
C128 . C129 . C132 . 119.4(3) yes
C130 . C129 . C132 . 120.1(3) yes
C125 . C130 . C129 . 122.8(2) yes
C125 . C130 . H1301 . 118.3 no
C129 . C130 . H1301 . 118.9 no
C127 . C131 . F19 . 114.3(3) yes
C127 . C131 . F20 . 114.8(3) yes
F19 . C131 . F20 . 109.9(4) yes
C127 . C131 . F21 . 110.7(4) yes
F19 . C131 . F21 . 101.7(4) yes
F20 . C131 . F21 . 104.1(4) yes
C129 . C132 . F22 . 112.7(3) yes
C129 . C132 . F23 . 113.2(3) yes
F22 . C132 . F23 . 102.9(3) yes
C129 . C132 . F24 . 113.5(3) yes
F22 . C132 . F24 . 104.0(3) yes
F23 . C132 . F24 . 109.7(3) yes
C141 . B2 . C149 . 103.2(2) yes
C141 . B2 . C157 . 113.7(2) yes
C149 . B2 . C157 . 109.6(2) yes
C141 . B2 . C164 . 111.2(2) yes
C149 . B2 . C164 . 115.9(2) yes
C157 . B2 . C164 . 103.69(19) yes
B2 . C141 . C142 . 122.2(2) yes
B2 . C141 . C146 . 121.5(2) yes
C142 . C141 . C146 . 116.0(2) yes
C141 . C142 . C143 . 122.2(2) yes
C141 . C142 . H1421 . 119.3 no
C143 . C142 . H1421 . 118.5 no
C142 . C143 . C144 . 120.3(2) yes
C142 . C143 . C147 . 120.4(3) yes
C144 . C143 . C147 . 119.2(3) yes
C143 . C144 . C145 . 118.6(2) yes
C143 . C144 . H1441 . 120.3 no
C145 . C144 . H1441 . 121.1 no
C144 . C145 . C146 . 120.7(2) yes
C144 . C145 . C148 . 118.2(2) yes
C146 . C145 . C148 . 121.1(2) yes
C141 . C146 . C145 . 122.1(2) yes
C141 . C146 . H1461 . 119.2 no
C145 . C146 . H1461 . 118.7 no
C143 . C147 . F25 . 114.3(3) yes
C143 . C147 . F26 . 112.6(3) yes
F25 . C147 . F26 . 106.4(4) yes
C143 . C147 . F27 . 112.9(3) yes
F25 . C147 . F27 . 106.8(4) yes
F26 . C147 . F27 . 103.1(4) yes
C145 . C148 . F28 . 113.0(3) yes
C145 . C148 . F29 . 112.2(2) yes
F28 . C148 . F29 . 103.2(3) yes
C145 . C148 . F30 . 115.1(3) yes
F28 . C148 . F30 . 104.7(3) yes
F29 . C148 . F30 . 107.6(3) yes
B2 . C149 . C150 . 122.9(2) yes
B2 . C149 . C154 . 120.7(2) yes
C150 . C149 . C154 . 115.7(3) yes
C149 . C150 . C151 . 121.2(2) yes
C149 . C150 . H1501 . 119.0 no
C151 . C150 . H1501 . 119.8 no
C150 . C151 . C152 . 121.8(2) yes
C150 . C151 . C155 . 120.3(2) yes
C152 . C151 . C155 . 117.9(2) yes
C151 . C152 . C153 . 117.7(2) yes
C151 . C152 . H1521 . 121.4 no
C153 . C152 . H1521 . 120.9 no
C152 . C153 . C154 . 120.9(2) yes
C152 . C153 . C156 . 120.0(2) yes
C154 . C153 . C156 . 119.1(2) yes
C149 . C154 . C153 . 122.7(2) yes
C149 . C154 . H1541 . 118.8 no
C153 . C154 . H1541 . 118.5 no
C151 . C155 . F31 . 112.7(2) yes
C151 . C155 . F32 . 112.5(3) yes
F31 . C155 . F32 . 105.9(2) yes
C151 . C155 . F33 . 112.2(2) yes
F31 . C155 . F33 . 107.7(3) yes
F32 . C155 . F33 . 105.4(2) yes
C153 . C156 . F34 . 112.0(2) yes
C153 . C156 . F35 . 112.6(2) yes
F34 . C156 . F35 . 106.7(3) yes
C153 . C156 . F36 . 112.9(2) yes
F34 . C156 . F36 . 105.7(2) yes
F35 . C156 . F36 . 106.4(2) yes
B2 . C157 . C158 . 118.9(2) yes
B2 . C157 . C162 . 124.5(2) yes
C158 . C157 . C162 . 116.3(2) yes
C157 . C158 . C159 . 122.0(2) yes
C157 . C158 . H1581 . 119.3 no
C159 . C158 . H1581 . 118.7 no
C158 . C159 . C160 . 120.8(2) yes
C158 . C159 . C172 . 119.9(2) yes
C160 . C159 . C172 . 119.3(2) yes
C159 . C160 . C161 . 118.2(2) yes
C159 . C160 . H1601 . 120.2 no
C161 . C160 . H1601 . 121.6 no
C160 . C161 . C162 . 120.5(2) yes
C160 . C161 . C163 . 120.0(3) yes
C162 . C161 . C163 . 119.5(3) yes
C161 . C162 . C157 . 122.2(2) yes
C161 . C162 . H1621 . 118.3 no
C157 . C162 . H1621 . 119.5 no
C159 . C172 . F37 . 111.9(3) yes
C159 . C172 . F38 . 113.2(2) yes
F37 . C172 . F38 . 106.2(2) yes
C159 . C172 . F39 . 111.8(2) yes
F37 . C172 . F39 . 106.9(3) yes
F38 . C172 . F39 . 106.3(3) yes
C161 . C163 . F40 . 112.8(3) yes
C161 . C163 . F41 . 112.1(3) yes
F40 . C163 . F41 . 106.2(3) yes
C161 . C163 . F42 . 112.4(3) yes
F40 . C163 . F42 . 106.9(3) yes
F41 . C163 . F42 . 106.1(3) yes
B2 . C164 . C165 . 125.1(2) yes
B2 . C164 . C169 . 119.0(2) yes
C165 . C164 . C169 . 115.6(2) yes
C164 . C165 . C166 . 122.0(2) yes
C164 . C165 . H1651 . 119.6 no
C166 . C165 . H1651 . 118.4 no
C165 . C166 . C167 . 121.1(2) yes
C165 . C166 . C170 . 119.5(2) yes
C167 . C166 . C170 . 119.4(3) yes
C166 . C167 . C168 . 118.0(2) yes
C166 . C167 . H1671 . 120.4 no
C168 . C167 . H1671 . 121.6 no
C167 . C168 . C169 . 120.3(2) yes
C167 . C168 . C171 . 119.2(2) yes
C169 . C168 . C171 . 120.4(2) yes
C164 . C169 . C168 . 122.9(2) yes
C164 . C169 . H1691 . 118.3 no
C168 . C169 . H1691 . 118.8 no
C166 . C170 . F43 . 112.8(3) yes
C166 . C170 . F44 . 114.8(2) yes
F43 . C170 . F44 . 109.1(3) yes
C166 . C170 . F45 . 112.6(3) yes
F43 . C170 . F45 . 102.8(4) yes
F44 . C170 . F45 . 103.7(3) yes
C168 . C171 . F46 . 113.1(2) yes
C168 . C171 . F47 . 113.2(2) yes
F46 . C171 . F47 . 106.4(2) yes
C168 . C171 . F48 . 112.0(2) yes
F46 . C171 . F48 . 105.7(2) yes
F47 . C171 . F48 . 105.9(2) 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
C42 . H421 . C10 . 132 0.98 2.47 3.216(5) yes
C42 . H421 . C11 . 149 0.98 2.39 3.270(5) yes
C88 . H881 . C74 . 130 0.98 2.52 3.245(5) yes
C92 . H921 . C60 . 133 0.99 2.46 3.213(5) yes
C92 . H921 . C61 . 152 0.99 2.48 3.389(5) yes

#===END

data_12g
_database_code_depnum_ccdc_archive 'CCDC 768977'
#TrackingRef 'chemsci.txt'

_cell_length_a                   7.6503(2)
_cell_length_b                   12.8616(4)
_cell_length_c                   18.8654(6)
_cell_angle_alpha                106.2280(10)
_cell_angle_beta                 98.815(2)
_cell_angle_gamma                101.2650(10)
_cell_volume                     1704.86(9)

_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

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'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 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'

_cell_formula_units_Z            4

# Given Formula = C23 H19 N1 O1
# Dc = 1.27 Fooo = 688.00 Mu = 0.77 M = 1301.64
# Found Formula = C23 H19 N1 O1
# Dc = 1.27 FOOO = 688.00 Mu = 0.77 M = 1301.64

_chemical_formula_sum            'C23 H19 N1 O1'
_chemical_formula_moiety         'C23 H19 N1 O1'
_chemical_compound_source        ?
_chemical_formula_weight         325.41

_cell_measurement_reflns_used    9866
_cell_measurement_theta_min      3
_cell_measurement_theta_max      31
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.08
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_max          0.26

_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             688
_exptl_absorpt_coefficient_mu    0.077

# Sheldrick geometric approximatio 0.99 0.99
# No experimental values of Tmin/max available
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.99
_exptl_absorpt_correction_T_max  0.99
_diffrn_measurement_device       'Bruker Kappa Apex2'
_diffrn_measurement_device_type  Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       '\f & \w scans'

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_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      123
_diffrn_reflns_number            36112
_reflns_number_total             10342
_diffrn_reflns_av_R_equivalents  0.026
# Number of reflections with Friedels Law is 10342
# Number of reflections without Friedels Law is 0
# Theoretical number of reflections is about 10426

_diffrn_reflns_theta_min         1.704
_diffrn_reflns_theta_max         30.526
_diffrn_measured_fraction_theta_max 0.993

_diffrn_reflns_theta_full        29.305
_diffrn_measured_fraction_theta_full 0.995

_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_reflns_limit_h_min              -10
_reflns_limit_h_max              10
_reflns_limit_k_min              -18
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              26

_oxford_diffrn_Wilson_B_factor   1.40
_oxford_diffrn_Wilson_scale      26.09

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.19
_refine_diff_density_max         0.40

# 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>2.0\s(I)
_refine_ls_number_reflns         9563
_refine_ls_number_restraints     3
_refine_ls_number_parameters     901
_oxford_refine_ls_R_factor_ref   0.0408
_refine_ls_wR_factor_ref         0.0472
_refine_ls_goodness_of_fit_ref   1.1103
_refine_ls_shift/su_max          0.001180

# The values computed from all data
_oxford_reflns_number_all        10318
_refine_ls_R_factor_all          0.0446
_refine_ls_wR_factor_all         0.0636

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0\s(I)
_reflns_number_gt                9563
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_gt          0.0472

# 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 F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.193 0.168 0.451E-01
;
# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M.C.,
Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276,
edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326.
New York: Academic Press.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Watkin D.J. (1994).
Acta Cryst, A50, 411-437.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.

Bruker Analytical X-ray Systems, Inc., 2006. <i>Apex2</i>,
Version 2 User Manual, M86-E01078, Madison, WI.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached 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
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
O1 O 0.37702(17) 1.01921(10) 0.63806(7) 0.0202 1.0000 Uani . . . . . . .
N1 N 0.3657(2) 1.17831(13) 0.77711(9) 0.0152 1.0000 Uani . . . . . . .
C1 C 0.2204(3) 1.01190(16) 0.67056(11) 0.0166 1.0000 Uani . . . . . . .
C2 C 0.0469(3) 0.95677(17) 0.60815(12) 0.0220 1.0000 Uani . . . . . . .
C3 C -0.0062(3) 1.04064(18) 0.57144(11) 0.0223 1.0000 Uani . . . . . . .
C4 C -0.0624(3) 1.12979(18) 0.62892(12) 0.0232 1.0000 Uani . . . . . . .
C5 C 0.0844(3) 1.18162(16) 0.70084(11) 0.0173 1.0000 Uani . . . . . . .
C6 C 0.2201(2) 1.12840(15) 0.71805(10) 0.0144 1.0000 Uani . . . . . . .
C7 C 0.0938(3) 1.28593(18) 0.75095(12) 0.0211 1.0000 Uani . . . . . . .
C8 C 0.2407(3) 1.33732(17) 0.81261(11) 0.0192 1.0000 Uani . . . . . . .
C9 C 0.3783(2) 1.28168(15) 0.82211(10) 0.0159 1.0000 Uani . . . . . . .
C10 C 0.5511(2) 1.33660(15) 0.88097(10) 0.0152 1.0000 Uani . . . . . . .
C11 C 0.6863(3) 1.41508(16) 0.86697(11) 0.0167 1.0000 Uani . . . . . . .
C12 C 0.6639(3) 1.44492(18) 0.79919(11) 0.0209 1.0000 Uani . . . . . . .
C13 C 0.7934(3) 1.52533(18) 0.78895(12) 0.0240 1.0000 Uani . . . . . . .
C14 C 0.9574(3) 1.58014(18) 0.84506(12) 0.0246 1.0000 Uani . . . . . . .
C15 C 0.9878(3) 1.55128(17) 0.90926(12) 0.0218 1.0000 Uani . . . . . . .
C16 C 0.8535(3) 1.46928(16) 0.92302(11) 0.0178 1.0000 Uani . . . . . . .
C17 C 0.8800(3) 1.44375(17) 0.99031(11) 0.0192 1.0000 Uani . . . . . . .
C18 C 0.7454(3) 1.36728(16) 1.00478(11) 0.0168 1.0000 Uani . . . . . . .
C19 C 0.7680(3) 1.34442(18) 1.07508(12) 0.0215 1.0000 Uani . . . . . . .
C20 C 0.6350(3) 1.27134(18) 1.08985(12) 0.0220 1.0000 Uani . . . . . . .
C21 C 0.4707(3) 1.21432(18) 1.03376(12) 0.0229 1.0000 Uani . . . . . . .
C22 C 0.4431(3) 1.23386(17) 0.96581(11) 0.0195 1.0000 Uani . . . . . . .
C23 C 0.5785(3) 1.31165(16) 0.94912(11) 0.0158 1.0000 Uani . . . . . . .
O2 O 0.71812(17) 1.13751(10) 0.77305(7) 0.0203 1.0000 Uani . . . . . . .
N2 N 0.6032(2) 0.90359(13) 0.70811(9) 0.0152 1.0000 Uani . . . . . . .
C24 C 0.7455(3) 1.06765(16) 0.81746(11) 0.0179 1.0000 Uani . . . . . . .
C25 C 0.9209(3) 1.12266(18) 0.87765(12) 0.0238 1.0000 Uani . . . . . . .
C26 C 0.9825(3) 1.0388(2) 0.91280(12) 0.0256 1.0000 Uani . . . . . . .
C27 C 1.0356(3) 0.95056(19) 0.85328(12) 0.0254 1.0000 Uani . . . . . . .
C28 C 0.8851(3) 0.89900(17) 0.78245(11) 0.0182 1.0000 Uani . . . . . . .
C29 C 0.7469(3) 0.95212(16) 0.76726(10) 0.0155 1.0000 Uani . . . . . . .
C30 C 0.8762(3) 0.79478(17) 0.73090(12) 0.0202 1.0000 Uani . . . . . . .
C31 C 0.7284(3) 0.74545(17) 0.67003(12) 0.0205 1.0000 Uani . . . . . . .
C32 C 0.5916(2) 0.80130(15) 0.66142(10) 0.0152 1.0000 Uani . . . . . . .
C33 C 0.4197(3) 0.74564(15) 0.60208(11) 0.0152 1.0000 Uani . . . . . . .
C34 C 0.3953(3) 0.76826(15) 0.53295(11) 0.0155 1.0000 Uani . . . . . . .
C35 C 0.5324(3) 0.84383(17) 0.51520(11) 0.0194 1.0000 Uani . . . . . . .
C36 C 0.5055(3) 0.86219(18) 0.44703(12) 0.0219 1.0000 Uani . . . . . . .
C37 C 0.3414(3) 0.80670(18) 0.39164(12) 0.0220 1.0000 Uani . . . . . . .
C38 C 0.2060(3) 0.73522(18) 0.40648(11) 0.0205 1.0000 Uani . . . . . . .
C39 C 0.2280(3) 0.71389(16) 0.47731(11) 0.0171 1.0000 Uani . . . . . . .
C40 C 0.0911(3) 0.63885(17) 0.49234(11) 0.0194 1.0000 Uani . . . . . . .
C41 C 0.1156(3) 0.61454(16) 0.56025(11) 0.0177 1.0000 Uani . . . . . . .
C42 C -0.0199(3) 0.53298(17) 0.57379(12) 0.0223 1.0000 Uani . . . . . . .
C43 C 0.0096(3) 0.50417(18) 0.63801(13) 0.0253 1.0000 Uani . . . . . . .
C44 C 0.1739(3) 0.55838(19) 0.69419(13) 0.0247 1.0000 Uani . . . . . . .
C45 C 0.3046(3) 0.63950(17) 0.68459(11) 0.0203 1.0000 Uani . . . . . . .
C46 C 0.2821(3) 0.66898(16) 0.61629(11) 0.0164 1.0000 Uani . . . . . . .
O3 O 0.48367(19) -0.08459(11) 0.26668(8) 0.0265 1.0000 Uani . . . . . . .
N3 N 0.6905(2) 0.12918(13) 0.34175(9) 0.0155 1.0000 Uani . . . . . . .
C47 C 0.6691(3) -0.06016(16) 0.26299(11) 0.0205 1.0000 Uani . . . . . . .
C48 C 0.7454(3) -0.15909(17) 0.26795(12) 0.0268 1.0000 Uani . . . . . . .
C49 C 0.9508(4) -0.13158(19) 0.27520(13) 0.0282 1.0000 Uani . . . . . . .
C50 C 1.0471(3) -0.03798(18) 0.34825(13) 0.0251 1.0000 Uani . . . . . . .
C51 C 0.9563(3) 0.05798(17) 0.36249(11) 0.0180 1.0000 Uani . . . . . . .
C52 C 0.7770(3) 0.04668(15) 0.32529(11) 0.0160 1.0000 Uani . . . . . . .
C53 C 1.0489(3) 0.16061(18) 0.41536(12) 0.0225 1.0000 Uani . . . . . . .
C54 C 0.9613(3) 0.24640(17) 0.43261(12) 0.0208 1.0000 Uani . . . . . . .
C55 C 0.7794(3) 0.22579(15) 0.39547(11) 0.0153 1.0000 Uani . . . . . . .
C56 C 0.6732(2) 0.31094(15) 0.41735(10) 0.0137 1.0000 Uani . . . . . . .
C57 C 0.5794(2) 0.30884(15) 0.47573(10) 0.0148 1.0000 Uani . . . . . . .
C58 C 0.5787(3) 0.22556(17) 0.51313(11) 0.0191 1.0000 Uani . . . . . . .
C59 C 0.4895(3) 0.2270(2) 0.57095(13) 0.0255 1.0000 Uani . . . . . . .
C60 C 0.3959(3) 0.3109(2) 0.59472(12) 0.0245 1.0000 Uani . . . . . . .
C61 C 0.3921(3) 0.39116(18) 0.56050(11) 0.0212 1.0000 Uani . . . . . . .
C62 C 0.4834(3) 0.39263(16) 0.50004(11) 0.0156 1.0000 Uani . . . . . . .
C63 C 0.4809(3) 0.47429(16) 0.46470(11) 0.0187 1.0000 Uani . . . . . . .
C64 C 0.5724(3) 0.47660(16) 0.40604(11) 0.0171 1.0000 Uani . . . . . . .
C65 C 0.5725(3) 0.56092(17) 0.37015(12) 0.0234 1.0000 Uani . . . . . . .
C66 C 0.6629(3) 0.56174(19) 0.31318(13) 0.0266 1.0000 Uani . . . . . . .
C67 C 0.7583(3) 0.47906(18) 0.28900(12) 0.0251 1.0000 Uani . . . . . . .
C68 C 0.7624(3) 0.39745(17) 0.32215(11) 0.0208 1.0000 Uani . . . . . . .
C69 C 0.6697(3) 0.39342(15) 0.38188(10) 0.0150 1.0000 Uani . . . . . . .
O4 O 0.32599(17) 0.13088(11) 0.28786(7) 0.0213 1.0000 Uani . . . . . . .
N4 N 0.2923(2) -0.04214(13) 0.13805(9) 0.0165 1.0000 Uani . . . . . . .
C70 C 0.3246(3) 0.14744(16) 0.21628(11) 0.0186 1.0000 Uani . . . . . . .
C71 C 0.2484(3) 0.24780(17) 0.21381(13) 0.0241 1.0000 Uani . . . . . . .
C72 C 0.0450(3) 0.22143(18) 0.21350(13) 0.0258 1.0000 Uani . . . . . . .
C73 C -0.0620(3) 0.12676(19) 0.14161(13) 0.0251 1.0000 Uani . . . . . . .
C74 C 0.0260(3) 0.03015(16) 0.12374(11) 0.0188 1.0000 Uani . . . . . . .
C75 C 0.2081(3) 0.04148(15) 0.15565(11) 0.0163 1.0000 Uani . . . . . . .
C76 C -0.0725(3) -0.07418(18) 0.07254(12) 0.0217 1.0000 Uani . . . . . . .
C77 C 0.0140(3) -0.15990(17) 0.05400(12) 0.0214 1.0000 Uani . . . . . . .
C78 C 0.1975(3) -0.14047(16) 0.08710(10) 0.0156 1.0000 Uani . . . . . . .
C79 C 0.3016(3) -0.22639(15) 0.06450(10) 0.0144 1.0000 Uani . . . . . . .
C80 C 0.3007(3) -0.31045(16) 0.09868(10) 0.0152 1.0000 Uani . . . . . . .
C81 C 0.2045(3) -0.31658(16) 0.15724(11) 0.0199 1.0000 Uani . . . . . . .
C82 C 0.2065(3) -0.39866(18) 0.18983(12) 0.0250 1.0000 Uani . . . . . . .
C83 C 0.3036(3) -0.48114(18) 0.16568(13) 0.0268 1.0000 Uani . . . . . . .
C84 C 0.3962(3) -0.47902(17) 0.10999(12) 0.0244 1.0000 Uani . . . . . . .
C85 C 0.3985(3) -0.39382(16) 0.07435(11) 0.0177 1.0000 Uani . . . . . . .
C86 C 0.4920(3) -0.39043(16) 0.01705(12) 0.0199 1.0000 Uani . . . . . . .
C87 C 0.4920(3) -0.30780(17) -0.01779(11) 0.0185 1.0000 Uani . . . . . . .
C88 C 0.5838(3) -0.30567(18) -0.07817(12) 0.0233 1.0000 Uani . . . . . . .
C89 C 0.5802(3) -0.2262(2) -0.11277(13) 0.0278 1.0000 Uani . . . . . . .
C90 C 0.4838(3) -0.1430(2) -0.08889(13) 0.0262 1.0000 Uani . . . . . . .
C91 C 0.3962(3) -0.14135(18) -0.03099(12) 0.0218 1.0000 Uani . . . . . . .
C92 C 0.3956(2) -0.22366(16) 0.00637(10) 0.0153 1.0000 Uani . . . . . . .
H1 H 0.4522 0.9914 0.6611 0.0339 1.0000 Uiso R . . . . . .
H2 H 0.6087 1.1453 0.7675 0.0321 1.0000 Uiso R . . . . . .
H3 H 0.4263 -0.0560 0.2362 0.0387 1.0000 Uiso R . . . . . .
H4 H 0.4286 0.1223 0.3055 0.0354 1.0000 Uiso R . . . . . .
H11 H 0.2325 0.9653 0.7055 0.0219 1.0000 Uiso R . . . . . .
H21 H -0.0538 0.9306 0.6319 0.0267 1.0000 Uiso R . . . . . .
H22 H 0.0693 0.8929 0.5698 0.0265 1.0000 Uiso R . . . . . .
H31 H 0.0994 1.0754 0.5544 0.0261 1.0000 Uiso R . . . . . .
H32 H -0.1090 1.0016 0.5268 0.0266 1.0000 Uiso R . . . . . .
H41 H -0.0850 1.1888 0.6078 0.0287 1.0000 Uiso R . . . . . .
H42 H -0.1763 1.0945 0.6418 0.0288 1.0000 Uiso R . . . . . .
H71 H 0.0002 1.3232 0.7430 0.0279 1.0000 Uiso R . . . . . .
H81 H 0.2485 1.4086 0.8470 0.0257 1.0000 Uiso R . . . . . .
H121 H 0.5543 1.4071 0.7603 0.0281 1.0000 Uiso R . . . . . .
H131 H 0.7741 1.5462 0.7439 0.0311 1.0000 Uiso R . . . . . .
H141 H 1.0470 1.6374 0.8372 0.0312 1.0000 Uiso R . . . . . .
H151 H 1.1007 1.5870 0.9467 0.0277 1.0000 Uiso R . . . . . .
H171 H 0.9917 1.4790 1.0277 0.0236 1.0000 Uiso R . . . . . .
H191 H 0.8805 1.3829 1.1123 0.0273 1.0000 Uiso R . . . . . .
H201 H 0.6516 1.2578 1.1374 0.0295 1.0000 Uiso R . . . . . .
H211 H 0.3785 1.1617 1.0444 0.0304 1.0000 Uiso R . . . . . .
H221 H 0.3314 1.1955 0.9283 0.0237 1.0000 Uiso R . . . . . .
H241 H 0.6399 1.0587 0.8430 0.0210 1.0000 Uiso R . . . . . .
H252 H 0.9043 1.1871 0.9170 0.0268 1.0000 Uiso R . . . . . .
H251 H 1.0161 1.1515 0.8525 0.0272 1.0000 Uiso R . . . . . .
H262 H 1.0883 1.0782 0.9562 0.0323 1.0000 Uiso R . . . . . .
H261 H 0.8798 1.0022 0.9317 0.0323 1.0000 Uiso R . . . . . .
H272 H 1.1470 0.9857 0.8396 0.0306 1.0000 Uiso R . . . . . .
H271 H 1.0594 0.8908 0.8735 0.0305 1.0000 Uiso R . . . . . .
H301 H 0.9711 0.7576 0.7381 0.0274 1.0000 Uiso R . . . . . .
H311 H 0.7183 0.6730 0.6342 0.0264 1.0000 Uiso R . . . . . .
H351 H 0.6458 0.8815 0.5524 0.0251 1.0000 Uiso R . . . . . .
H361 H 0.5996 0.9126 0.4360 0.0285 1.0000 Uiso R . . . . . .
H371 H 0.3288 0.8205 0.3436 0.0298 1.0000 Uiso R . . . . . .
H381 H 0.0931 0.6990 0.3686 0.0265 1.0000 Uiso R . . . . . .
H401 H -0.0217 0.6035 0.4551 0.0241 1.0000 Uiso R . . . . . .
H421 H -0.1324 0.4976 0.5364 0.0276 1.0000 Uiso R . . . . . .
H431 H -0.0809 0.4475 0.6456 0.0321 1.0000 Uiso R . . . . . .
H441 H 0.1940 0.5378 0.7391 0.0331 1.0000 Uiso R . . . . . .
H451 H 0.4126 0.6766 0.7234 0.0244 1.0000 Uiso R . . . . . .
H471 H 0.6818 -0.0484 0.2127 0.0277 1.0000 Uiso R . . . . . .
H481 H 0.7173 -0.1781 0.3137 0.0371 1.0000 Uiso R . . . . . .
H482 H 0.6879 -0.2225 0.2218 0.0371 1.0000 Uiso R . . . . . .
H491 H 0.9963 -0.1985 0.2752 0.0397 1.0000 Uiso R . . . . . .
H492 H 0.9788 -0.1054 0.2322 0.0401 1.0000 Uiso R . . . . . .
H501 H 1.0428 -0.0686 0.3910 0.0369 1.0000 Uiso R . . . . . .
H502 H 1.1781 -0.0077 0.3483 0.0376 1.0000 Uiso R . . . . . .
H531 H 1.1737 0.1711 0.4407 0.0296 1.0000 Uiso R . . . . . .
H541 H 1.0218 0.3172 0.4698 0.0257 1.0000 Uiso R . . . . . .
H581 H 0.6419 0.1684 0.4966 0.0261 1.0000 Uiso R . . . . . .
H591 H 0.4890 0.1714 0.5955 0.0334 1.0000 Uiso R . . . . . .
H601 H 0.3323 0.3108 0.6347 0.0290 1.0000 Uiso R . . . . . .
H611 H 0.3288 0.4478 0.5768 0.0277 1.0000 Uiso R . . . . . .
H631 H 0.4140 0.5299 0.4807 0.0247 1.0000 Uiso R . . . . . .
H651 H 0.5074 0.6185 0.3866 0.0293 1.0000 Uiso R . . . . . .
H661 H 0.6607 0.6180 0.2896 0.0350 1.0000 Uiso R . . . . . .
H671 H 0.8208 0.4813 0.2489 0.0334 1.0000 Uiso R . . . . . .
H681 H 0.8267 0.3423 0.3056 0.0269 1.0000 Uiso R . . . . . .
H701 H 0.4503 0.1638 0.2077 0.0246 1.0000 Uiso R . . . . . .
H712 H 0.3176 0.3116 0.2592 0.0321 1.0000 Uiso R . . . . . .
H711 H 0.2677 0.2652 0.1670 0.0317 1.0000 Uiso R . . . . . .
H722 H 0.0303 0.1981 0.2588 0.0362 1.0000 Uiso R . . . . . .
H721 H -0.0008 0.2897 0.2168 0.0356 1.0000 Uiso R . . . . . .
H732 H -0.1877 0.0994 0.1468 0.0334 1.0000 Uiso R . . . . . .
H731 H -0.0658 0.1578 0.0988 0.0333 1.0000 Uiso R . . . . . .
H761 H -0.1993 -0.0856 0.0504 0.0283 1.0000 Uiso R . . . . . .
H771 H -0.0491 -0.2319 0.0193 0.0269 1.0000 Uiso R . . . . . .
H811 H 0.1378 -0.2618 0.1731 0.0240 1.0000 Uiso R . . . . . .
H821 H 0.1430 -0.4013 0.2292 0.0293 1.0000 Uiso R . . . . . .
H831 H 0.3022 -0.5394 0.1884 0.0315 1.0000 Uiso R . . . . . .
H841 H 0.4627 -0.5359 0.0940 0.0323 1.0000 Uiso R . . . . . .
H861 H 0.5545 -0.4477 0.0007 0.0251 1.0000 Uiso R . . . . . .
H881 H 0.6494 -0.3617 -0.0941 0.0278 1.0000 Uiso R . . . . . .
H891 H 0.6426 -0.2257 -0.1537 0.0344 1.0000 Uiso R . . . . . .
H901 H 0.4840 -0.0874 -0.1134 0.0350 1.0000 Uiso R . . . . . .
H911 H 0.3336 -0.0840 -0.0150 0.0272 1.0000 Uiso R . . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0208(6) 0.0211(6) 0.0202(5) 0.0067(4) 0.0059(4) 0.0073(4)
N1 0.0138(7) 0.0144(7) 0.0150(7) 0.0030(5) 0.0013(5) 0.0018(5)
C1 0.0170(8) 0.0161(8) 0.0147(7) 0.0040(6) 0.0016(6) 0.0022(6)
C2 0.0191(9) 0.0204(9) 0.0184(8) 0.0023(7) -0.0023(7) -0.0025(7)
C3 0.0185(9) 0.0264(10) 0.0151(8) 0.0044(7) -0.0010(7) -0.0028(7)
C4 0.0171(9) 0.0270(10) 0.0225(9) 0.0076(8) -0.0031(7) 0.0046(8)
C5 0.0139(8) 0.0203(9) 0.0181(8) 0.0081(7) 0.0018(6) 0.0040(7)
C6 0.0130(8) 0.0158(8) 0.0136(7) 0.0053(6) 0.0023(6) 0.0016(6)
C7 0.0182(9) 0.0229(9) 0.0239(10) 0.0088(7) 0.0033(7) 0.0083(7)
C8 0.0182(9) 0.0183(9) 0.0212(9) 0.0049(7) 0.0045(7) 0.0065(7)
C9 0.0150(8) 0.0160(8) 0.0159(8) 0.0047(6) 0.0023(6) 0.0037(6)
C10 0.0135(8) 0.0139(8) 0.0144(8) 0.0009(6) 0.0015(6) 0.0011(6)
C11 0.0176(9) 0.0157(8) 0.0153(8) 0.0033(6) 0.0040(6) 0.0032(7)
C12 0.0244(10) 0.0219(9) 0.0147(8) 0.0034(7) 0.0068(7) 0.0037(7)
C13 0.0278(10) 0.0246(10) 0.0195(9) 0.0060(7) 0.0099(8) 0.0044(8)
C14 0.0251(10) 0.0225(10) 0.0252(10) 0.0045(8) 0.0129(8) 0.0022(8)
C15 0.0184(9) 0.0188(9) 0.0227(10) 0.0005(7) 0.0064(7) -0.0004(7)
C16 0.0157(9) 0.0162(8) 0.0179(9) 0.0019(7) 0.0045(7) 0.0003(7)
C17 0.0161(9) 0.0180(8) 0.0190(9) 0.0030(7) 0.0002(7) 0.0014(7)
C18 0.0159(8) 0.0168(8) 0.0158(8) 0.0024(6) 0.0015(6) 0.0056(7)
C19 0.0208(9) 0.0221(9) 0.0190(9) 0.0048(7) -0.0018(7) 0.0065(8)
C20 0.0239(10) 0.0230(9) 0.0203(9) 0.0089(7) 0.0022(7) 0.0077(8)
C21 0.0242(10) 0.0222(9) 0.0224(9) 0.0104(8) 0.0029(7) 0.0030(8)
C22 0.0189(9) 0.0195(9) 0.0183(9) 0.0067(7) 0.0014(7) 0.0013(7)
C23 0.0153(8) 0.0137(8) 0.0163(8) 0.0036(6) 0.0005(6) 0.0031(6)
O2 0.0172(5) 0.0178(5) 0.0249(6) 0.0056(4) 0.0033(4) 0.0049(4)
N2 0.0140(7) 0.0161(7) 0.0140(7) 0.0044(6) 0.0009(5) 0.0026(6)
C24 0.0160(8) 0.0178(8) 0.0153(8) 0.0014(6) 0.0018(6) 0.0009(6)
C25 0.0211(9) 0.0232(9) 0.0191(9) 0.0007(7) -0.0004(7) -0.0002(7)
C26 0.0211(10) 0.0343(11) 0.0166(9) 0.0097(8) -0.0022(7) -0.0016(8)
C27 0.0201(10) 0.0300(11) 0.0220(10) 0.0097(8) -0.0059(7) 0.0031(8)
C28 0.0141(8) 0.0216(9) 0.0183(8) 0.0093(7) -0.0010(6) 0.0021(7)
C29 0.0145(8) 0.0162(8) 0.0142(8) 0.0046(6) 0.0008(6) 0.0022(6)
C30 0.0165(9) 0.0194(9) 0.0261(10) 0.0096(7) 0.0012(7) 0.0068(7)
C31 0.0197(9) 0.0163(9) 0.0237(9) 0.0042(7) 0.0023(7) 0.0056(7)
C32 0.0144(8) 0.0146(8) 0.0141(8) 0.0036(6) 0.0009(6) 0.0010(6)
C33 0.0151(8) 0.0131(8) 0.0156(8) 0.0029(6) 0.0011(6) 0.0043(6)
C34 0.0150(8) 0.0139(8) 0.0163(8) 0.0025(6) 0.0033(6) 0.0045(6)
C35 0.0174(9) 0.0179(8) 0.0204(9) 0.0051(7) 0.0018(7) 0.0016(7)
C36 0.0228(10) 0.0208(9) 0.0225(9) 0.0081(7) 0.0052(7) 0.0046(7)
C37 0.0264(10) 0.0231(9) 0.0188(9) 0.0090(7) 0.0022(7) 0.0102(8)
C38 0.0214(9) 0.0224(9) 0.0171(8) 0.0056(7) 0.0009(7) 0.0078(8)
C39 0.0160(9) 0.0153(8) 0.0166(8) 0.0017(6) 0.0002(6) 0.0041(7)
C40 0.0149(8) 0.0185(9) 0.0196(9) 0.0009(7) 0.0004(7) 0.0027(7)
C41 0.0161(9) 0.0153(8) 0.0181(9) -0.0002(7) 0.0039(7) 0.0037(7)
C42 0.0187(9) 0.0190(9) 0.0248(10) 0.0016(7) 0.0079(7) 0.0004(7)
C43 0.0260(10) 0.0207(9) 0.0278(11) 0.0047(8) 0.0140(8) 0.0006(8)
C44 0.0303(11) 0.0247(10) 0.0219(10) 0.0077(8) 0.0136(8) 0.0069(8)
C45 0.0212(9) 0.0199(9) 0.0178(9) 0.0034(7) 0.0048(7) 0.0041(7)
C46 0.0155(8) 0.0144(8) 0.0162(8) 0.0001(6) 0.0041(6) 0.0033(6)
O3 0.0273(6) 0.0171(5) 0.0304(7) 0.0069(5) -0.0028(5) 0.0028(5)
N3 0.0172(7) 0.0125(7) 0.0170(7) 0.0041(5) 0.0042(5) 0.0047(5)
C47 0.0303(10) 0.0124(7) 0.0188(8) 0.0035(6) 0.0041(7) 0.0085(7)
C48 0.0440(12) 0.0143(8) 0.0223(9) 0.0038(7) 0.0050(8) 0.0128(8)
C49 0.0448(12) 0.0262(10) 0.0247(10) 0.0109(8) 0.0157(9) 0.0241(9)
C50 0.0303(11) 0.0216(9) 0.0314(10) 0.0108(8) 0.0123(8) 0.0166(8)
C51 0.0190(9) 0.0195(8) 0.0211(8) 0.0091(7) 0.0077(7) 0.0108(7)
C52 0.0208(9) 0.0122(7) 0.0169(8) 0.0054(6) 0.0062(6) 0.0058(6)
C53 0.0180(9) 0.0217(9) 0.0283(10) 0.0071(7) 0.0028(7) 0.0095(7)
C54 0.0149(8) 0.0174(9) 0.0252(9) 0.0017(7) -0.0009(7) 0.0041(7)
C55 0.0155(8) 0.0116(7) 0.0186(8) 0.0032(6) 0.0035(6) 0.0053(6)
C56 0.0124(8) 0.0120(7) 0.0166(8) 0.0032(6) 0.0029(6) 0.0048(6)
C57 0.0125(8) 0.0125(8) 0.0179(8) 0.0040(6) 0.0015(6) 0.0021(6)
C58 0.0164(8) 0.0199(9) 0.0216(9) 0.0100(7) 0.0019(7) 0.0031(7)
C59 0.0225(10) 0.0296(11) 0.0255(10) 0.0151(9) 0.0032(8) 0.0014(8)
C60 0.0202(9) 0.0335(11) 0.0187(9) 0.0087(8) 0.0064(7) 0.0021(8)
C61 0.0173(9) 0.0245(10) 0.0194(9) 0.0030(7) 0.0066(7) 0.0037(7)
C62 0.0143(8) 0.0150(8) 0.0162(8) 0.0023(6) 0.0043(6) 0.0042(6)
C63 0.0202(9) 0.0160(8) 0.0200(9) 0.0039(7) 0.0040(7) 0.0078(7)
C64 0.0204(9) 0.0137(8) 0.0169(8) 0.0036(6) 0.0026(7) 0.0062(7)
C65 0.0296(11) 0.0149(9) 0.0271(10) 0.0083(8) 0.0038(8) 0.0084(8)
C66 0.0358(12) 0.0221(10) 0.0249(10) 0.0138(8) 0.0040(8) 0.0066(9)
C67 0.0328(11) 0.0228(10) 0.0197(9) 0.0079(8) 0.0080(8) 0.0035(8)
C68 0.0257(10) 0.0196(9) 0.0194(9) 0.0060(7) 0.0096(7) 0.0074(8)
C69 0.0169(8) 0.0108(7) 0.0154(8) 0.0018(6) 0.0024(6) 0.0034(6)
O4 0.0195(5) 0.0237(6) 0.0202(5) 0.0056(4) 0.0033(4) 0.0074(4)
N4 0.0171(7) 0.0135(7) 0.0187(7) 0.0041(6) 0.0033(6) 0.0055(6)
C70 0.0209(8) 0.0127(7) 0.0214(8) 0.0039(6) 0.0051(6) 0.0043(6)
C71 0.0327(10) 0.0127(8) 0.0282(10) 0.0051(7) 0.0091(8) 0.0088(7)
C72 0.0359(11) 0.0216(9) 0.0267(10) 0.0082(7) 0.0116(8) 0.0183(8)
C73 0.0242(10) 0.0248(10) 0.0312(10) 0.0097(8) 0.0062(8) 0.0165(8)
C74 0.0219(9) 0.0168(8) 0.0212(9) 0.0075(7) 0.0061(7) 0.0094(7)
C75 0.0175(8) 0.0146(8) 0.0185(8) 0.0058(6) 0.0045(6) 0.0063(6)
C76 0.0160(9) 0.0231(9) 0.0252(9) 0.0060(7) 0.0007(7) 0.0090(7)
C77 0.0200(9) 0.0179(9) 0.0223(9) 0.0013(7) 0.0003(7) 0.0069(7)
C78 0.0176(8) 0.0154(8) 0.0154(8) 0.0054(6) 0.0037(6) 0.0068(7)
C79 0.0154(8) 0.0115(7) 0.0140(8) 0.0018(6) 0.0005(6) 0.0036(6)
C80 0.0175(8) 0.0140(8) 0.0135(8) 0.0033(6) 0.0023(6) 0.0050(6)
C81 0.0258(10) 0.0159(8) 0.0160(8) 0.0021(6) 0.0053(7) 0.0043(7)
C82 0.0346(11) 0.0208(9) 0.0177(9) 0.0066(7) 0.0060(8) 0.0017(8)
C83 0.0367(12) 0.0165(9) 0.0238(10) 0.0082(7) -0.0019(8) 0.0028(8)
C84 0.0303(11) 0.0174(9) 0.0261(10) 0.0079(8) 0.0019(8) 0.0093(8)
C85 0.0193(9) 0.0133(8) 0.0185(8) 0.0031(6) 0.0006(7) 0.0051(7)
C86 0.0192(9) 0.0155(8) 0.0242(9) 0.0020(7) 0.0053(7) 0.0083(7)
C87 0.0160(8) 0.0178(9) 0.0175(8) 0.0008(7) 0.0029(7) 0.0021(7)
C88 0.0180(9) 0.0259(10) 0.0225(10) 0.0018(8) 0.0076(7) 0.0039(8)
C89 0.0225(10) 0.0358(12) 0.0216(10) 0.0075(9) 0.0074(8) 0.0000(9)
C90 0.0234(10) 0.0323(11) 0.0271(10) 0.0171(9) 0.0069(8) 0.0043(8)
C91 0.0201(9) 0.0224(9) 0.0253(10) 0.0114(8) 0.0046(7) 0.0054(8)
C92 0.0136(8) 0.0161(8) 0.0145(8) 0.0039(6) 0.0017(6) 0.0026(6)

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.2081(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
O1 . C1 . 1.426(2) yes
O1 . H1 . 0.859 no
N1 . C6 . 1.355(2) yes
N1 . C9 . 1.339(2) yes
C1 . C2 . 1.529(3) yes
C1 . C6 . 1.517(3) yes
C1 . H11 . 1.012 no
C2 . C3 . 1.520(3) yes
C2 . H21 . 0.998 no
C2 . H22 . 0.994 no
C3 . C4 . 1.522(3) yes
C3 . H31 . 0.987 no
C3 . H32 . 0.993 no
C4 . C5 . 1.510(3) yes
C4 . H41 . 0.981 no
C4 . H42 . 0.998 no
C5 . C6 . 1.397(3) yes
C5 . C7 . 1.390(3) yes
C7 . C8 . 1.390(3) yes
C7 . H71 . 0.952 no
C8 . C9 . 1.400(3) yes
C8 . H81 . 0.948 no
C9 . C10 . 1.492(3) yes
C10 . C11 . 1.409(3) yes
C10 . C23 . 1.405(3) yes
C11 . C12 . 1.430(3) yes
C11 . C16 . 1.437(3) yes
C12 . C13 . 1.363(3) yes
C12 . H121 . 0.964 no
C13 . C14 . 1.422(3) yes
C13 . H131 . 0.960 no
C14 . C15 . 1.363(3) yes
C14 . H141 . 0.964 no
C15 . C16 . 1.431(3) yes
C15 . H151 . 0.965 no
C16 . C17 . 1.393(3) yes
C17 . C18 . 1.394(3) yes
C17 . H171 . 0.959 no
C18 . C19 . 1.429(3) yes
C18 . C23 . 1.435(2) yes
C19 . C20 . 1.362(3) yes
C19 . H191 . 0.966 no
C20 . C21 . 1.427(3) yes
C20 . H201 . 0.955 no
C21 . C22 . 1.367(3) yes
C21 . H211 . 0.964 no
C22 . C23 . 1.430(3) yes
C22 . H221 . 0.964 no
O2 . C24 . 1.412(2) yes
O2 . H2 . 0.857 no
N2 . C29 . 1.346(2) yes
N2 . C32 . 1.341(2) yes
C24 . C25 . 1.518(3) yes
C24 . C29 . 1.526(3) yes
C24 . H241 . 1.007 no
C25 . C26 . 1.526(3) yes
C25 . H252 . 0.989 no
C25 . H251 . 0.996 no
C26 . C27 . 1.524(3) yes
C26 . H262 . 0.993 no
C26 . H261 . 1.000 no
C27 . C28 . 1.512(3) yes
C27 . H272 . 0.989 no
C27 . H271 . 0.984 no
C28 . C29 . 1.402(3) yes
C28 . C30 . 1.401(3) yes
C30 . C31 . 1.384(3) yes
C30 . H301 . 0.957 no
C31 . C32 . 1.394(3) yes
C31 . H311 . 0.967 no
C32 . C33 . 1.492(2) yes
C33 . C34 . 1.407(3) yes
C33 . C46 . 1.408(3) yes
C34 . C35 . 1.431(3) yes
C34 . C39 . 1.434(2) yes
C35 . C36 . 1.364(3) yes
C35 . H351 . 0.969 no
C36 . C37 . 1.417(3) yes
C36 . H361 . 0.960 no
C37 . C38 . 1.363(3) yes
C37 . H371 . 0.965 no
C38 . C39 . 1.429(3) yes
C38 . H381 . 0.970 no
C39 . C40 . 1.399(3) yes
C40 . C41 . 1.396(3) yes
C40 . H401 . 0.962 no
C41 . C42 . 1.431(3) yes
C41 . C46 . 1.434(3) yes
C42 . C43 . 1.362(3) yes
C42 . H421 . 0.963 no
C43 . C44 . 1.423(3) yes
C43 . H431 . 0.961 no
C44 . C45 . 1.369(3) yes
C44 . H441 . 0.955 no
C45 . C46 . 1.437(3) yes
C45 . H451 . 0.955 no
O3 . C47 . 1.409(3) yes
O3 . H3 . 0.872 no
N3 . C52 . 1.347(2) yes
N3 . C55 . 1.337(2) yes
C47 . C48 . 1.520(3) yes
C47 . C52 . 1.519(3) yes
C47 . H471 . 1.018 no
C48 . C49 . 1.517(4) yes
C48 . H481 . 1.002 no
C48 . H482 . 0.981 no
C49 . C50 . 1.519(3) yes
C49 . H491 . 0.989 no
C49 . H492 . 0.998 no
C50 . C51 . 1.512(3) yes
C50 . H501 . 0.993 no
C50 . H502 . 1.002 no
C51 . C52 . 1.402(3) yes
C51 . C53 . 1.386(3) yes
C53 . C54 . 1.388(3) yes
C53 . H531 . 0.965 no
C54 . C55 . 1.397(3) yes
C54 . H541 . 0.956 no
C55 . C56 . 1.492(2) yes
C56 . C57 . 1.407(2) yes
C56 . C69 . 1.406(2) yes
C57 . C58 . 1.438(3) yes
C57 . C62 . 1.431(2) yes
C58 . C59 . 1.370(3) yes
C58 . H581 . 0.963 no
C59 . C60 . 1.418(3) yes
C59 . H591 . 0.954 no
C60 . C61 . 1.364(3) yes
C60 . H601 . 0.958 no
C61 . C62 . 1.428(3) yes
C61 . H611 . 0.958 no
C62 . C63 . 1.394(3) yes
C63 . C64 . 1.401(3) yes
C63 . H631 . 0.966 no
C64 . C65 . 1.430(3) yes
C64 . C69 . 1.432(2) yes
C65 . C66 . 1.365(3) yes
C65 . H651 . 0.978 no
C66 . C67 . 1.416(3) yes
C66 . H661 . 0.950 no
C67 . C68 . 1.367(3) yes
C67 . H671 . 0.959 no
C68 . C69 . 1.428(3) yes
C68 . H681 . 0.950 no
O4 . C70 . 1.424(2) yes
O4 . H4 . 0.844 no
N4 . C75 . 1.348(2) yes
N4 . C78 . 1.341(2) yes
C70 . C71 . 1.526(3) yes
C70 . C75 . 1.517(3) yes
C70 . H701 . 0.991 no
C71 . C72 . 1.525(3) yes
C71 . H712 . 0.992 no
C71 . H711 . 0.994 no
C72 . C73 . 1.529(3) yes
C72 . H722 . 0.997 no
C72 . H721 . 0.996 no
C73 . C74 . 1.508(3) yes
C73 . H732 . 0.987 no
C73 . H731 . 0.994 no
C74 . C75 . 1.393(3) yes
C74 . C76 . 1.400(3) yes
C76 . C77 . 1.384(3) yes
C76 . H761 . 0.961 no
C77 . C78 . 1.389(3) yes
C77 . H771 . 0.953 no
C78 . C79 . 1.491(2) yes
C79 . C80 . 1.404(2) yes
C79 . C92 . 1.405(2) yes
C80 . C81 . 1.429(3) yes
C80 . C85 . 1.437(3) yes
C81 . C82 . 1.363(3) yes
C81 . H811 . 0.957 no
C82 . C83 . 1.423(3) yes
C82 . H821 . 0.953 no
C83 . C84 . 1.357(3) yes
C83 . H831 . 0.961 no
C84 . C85 . 1.436(3) yes
C84 . H841 . 0.977 no
C85 . C86 . 1.390(3) yes
C86 . C87 . 1.397(3) yes
C86 . H861 . 0.960 no
C87 . C88 . 1.431(3) yes
C87 . C92 . 1.436(3) yes
C88 . C89 . 1.360(3) yes
C88 . H881 . 0.963 no
C89 . C90 . 1.426(3) yes
C89 . H891 . 0.969 no
C90 . C91 . 1.364(3) yes
C90 . H901 . 0.953 no
C91 . C92 . 1.426(3) yes
C91 . H911 . 0.961 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
C1 . O1 . H1 . 107.2 no
C6 . N1 . C9 . 118.94(16) yes
O1 . C1 . C2 . 109.96(15) yes
O1 . C1 . C6 . 108.71(14) yes
C2 . C1 . C6 . 112.11(16) yes
O1 . C1 . H11 . 107.9 no
C2 . C1 . H11 . 110.1 no
C6 . C1 . H11 . 108.0 no
C1 . C2 . C3 . 110.57(16) yes
C1 . C2 . H21 . 108.0 no
C3 . C2 . H21 . 108.4 no
C1 . C2 . H22 . 108.7 no
C3 . C2 . H22 . 110.3 no
H21 . C2 . H22 . 110.9 no
C2 . C3 . C4 . 109.15(17) yes
C2 . C3 . H31 . 109.1 no
C4 . C3 . H31 . 110.0 no
C2 . C3 . H32 . 109.6 no
C4 . C3 . H32 . 110.1 no
H31 . C3 . H32 . 108.8 no
C3 . C4 . C5 . 110.99(16) yes
C3 . C4 . H41 . 110.2 no
C5 . C4 . H41 . 109.0 no
C3 . C4 . H42 . 109.0 no
C5 . C4 . H42 . 108.3 no
H41 . C4 . H42 . 109.4 no
C4 . C5 . C6 . 121.19(17) yes
C4 . C5 . C7 . 121.34(17) yes
C6 . C5 . C7 . 117.42(17) yes
C1 . C6 . C5 . 122.85(17) yes
C1 . C6 . N1 . 114.49(16) yes
C5 . C6 . N1 . 122.63(17) yes
C5 . C7 . C8 . 120.38(18) yes
C5 . C7 . H71 . 120.2 no
C8 . C7 . H71 . 119.4 no
C7 . C8 . C9 . 118.24(18) yes
C7 . C8 . H81 . 121.0 no
C9 . C8 . H81 . 120.8 no
C8 . C9 . N1 . 122.04(17) yes
C8 . C9 . C10 . 121.64(17) yes
N1 . C9 . C10 . 116.26(16) yes
C9 . C10 . C11 . 118.43(16) yes
C9 . C10 . C23 . 121.06(16) yes
C11 . C10 . C23 . 120.51(17) yes
C10 . C11 . C12 . 122.72(18) yes
C10 . C11 . C16 . 119.34(17) yes
C12 . C11 . C16 . 117.94(17) yes
C11 . C12 . C13 . 121.32(19) yes
C11 . C12 . H121 . 118.7 no
C13 . C12 . H121 . 120.0 no
C12 . C13 . C14 . 120.6(2) yes
C12 . C13 . H131 . 120.2 no
C14 . C13 . H131 . 119.2 no
C13 . C14 . C15 . 120.09(19) yes
C13 . C14 . H141 . 119.6 no
C15 . C14 . H141 . 120.3 no
C14 . C15 . C16 . 121.05(19) yes
C14 . C15 . H151 . 120.1 no
C16 . C15 . H151 . 118.9 no
C11 . C16 . C15 . 118.94(18) yes
C11 . C16 . C17 . 119.82(17) yes
C15 . C16 . C17 . 121.21(18) yes
C16 . C17 . C18 . 120.97(18) yes
C16 . C17 . H171 . 120.3 no
C18 . C17 . H171 . 118.8 no
C17 . C18 . C19 . 121.36(18) yes
C17 . C18 . C23 . 119.90(17) yes
C19 . C18 . C23 . 118.72(17) yes
C18 . C19 . C20 . 121.40(19) yes
C18 . C19 . H191 . 118.0 no
C20 . C19 . H191 . 120.6 no
C19 . C20 . C21 . 119.75(19) yes
C19 . C20 . H201 . 120.3 no
C21 . C20 . H201 . 119.9 no
C20 . C21 . C22 . 120.84(19) yes
C20 . C21 . H211 . 119.1 no
C22 . C21 . H211 . 120.1 no
C21 . C22 . C23 . 120.78(19) yes
C21 . C22 . H221 . 120.4 no
C23 . C22 . H221 . 118.8 no
C18 . C23 . C22 . 118.49(17) yes
C18 . C23 . C10 . 119.43(16) yes
C22 . C23 . C10 . 122.07(17) yes
C24 . O2 . H2 . 111.5 no
C29 . N2 . C32 . 119.22(16) yes
O2 . C24 . C25 . 109.46(15) yes
O2 . C24 . C29 . 110.26(15) yes
C25 . C24 . C29 . 112.13(16) yes
O2 . C24 . H241 . 107.9 no
C25 . C24 . H241 . 108.8 no
C29 . C24 . H241 . 108.1 no
C24 . C25 . C26 . 111.08(17) yes
C24 . C25 . H252 . 110.2 no
C26 . C25 . H252 . 110.8 no
C24 . C25 . H251 . 107.3 no
C26 . C25 . H251 . 109.3 no
H252 . C25 . H251 . 108.0 no
C25 . C26 . C27 . 109.42(17) yes
C25 . C26 . H262 . 109.8 no
C27 . C26 . H262 . 110.0 no
C25 . C26 . H261 . 109.2 no
C27 . C26 . H261 . 109.7 no
H262 . C26 . H261 . 108.7 no
C26 . C27 . C28 . 111.27(17) yes
C26 . C27 . H272 . 109.3 no
C28 . C27 . H272 . 108.5 no
C26 . C27 . H271 . 109.8 no
C28 . C27 . H271 . 108.5 no
H272 . C27 . H271 . 109.5 no
C27 . C28 . C29 . 121.22(18) yes
C27 . C28 . C30 . 120.98(18) yes
C29 . C28 . C30 . 117.77(17) yes
C24 . C29 . C28 . 122.68(17) yes
C24 . C29 . N2 . 115.00(16) yes
C28 . C29 . N2 . 122.30(17) yes
C28 . C30 . C31 . 119.56(18) yes
C28 . C30 . H301 . 120.1 no
C31 . C30 . H301 . 120.3 no
C30 . C31 . C32 . 118.92(18) yes
C30 . C31 . H311 . 121.0 no
C32 . C31 . H311 . 120.1 no
C31 . C32 . N2 . 122.05(17) yes
C31 . C32 . C33 . 120.66(17) yes
N2 . C32 . C33 . 117.18(16) yes
C32 . C33 . C34 . 121.02(16) yes
C32 . C33 . C46 . 118.67(16) yes
C34 . C33 . C46 . 120.31(17) yes
C33 . C34 . C35 . 122.44(17) yes
C33 . C34 . C39 . 119.61(17) yes
C35 . C34 . C39 . 117.95(17) yes
C34 . C35 . C36 . 120.89(18) yes
C34 . C35 . H351 . 118.9 no
C36 . C35 . H351 . 120.3 no
C35 . C36 . C37 . 121.00(19) yes
C35 . C36 . H361 . 119.7 no
C37 . C36 . H361 . 119.3 no
C36 . C37 . C38 . 120.13(19) yes
C36 . C37 . H371 . 118.5 no
C38 . C37 . H371 . 121.4 no
C37 . C38 . C39 . 120.77(19) yes
C37 . C38 . H381 . 119.5 no
C39 . C38 . H381 . 119.7 no
C34 . C39 . C38 . 119.25(17) yes
C34 . C39 . C40 . 119.65(17) yes
C38 . C39 . C40 . 121.08(18) yes
C39 . C40 . C41 . 121.06(18) yes
C39 . C40 . H401 . 119.3 no
C41 . C40 . H401 . 119.6 no
C40 . C41 . C42 . 121.03(18) yes
C40 . C41 . C46 . 119.60(17) yes
C42 . C41 . C46 . 119.33(18) yes
C41 . C42 . C43 . 120.9(2) yes
C41 . C42 . H421 . 119.0 no
C43 . C42 . H421 . 120.1 no
C42 . C43 . C44 . 120.15(19) yes
C42 . C43 . H431 . 120.0 no
C44 . C43 . H431 . 119.8 no
C43 . C44 . C45 . 120.8(2) yes
C43 . C44 . H441 . 119.8 no
C45 . C44 . H441 . 119.4 no
C44 . C45 . C46 . 120.8(2) yes
C44 . C45 . H451 . 119.9 no
C46 . C45 . H451 . 119.3 no
C45 . C46 . C41 . 117.99(17) yes
C45 . C46 . C33 . 122.21(18) yes
C41 . C46 . C33 . 119.76(17) yes
C47 . O3 . H3 . 107.2 no
C52 . N3 . C55 . 118.71(17) yes
O3 . C47 . C48 . 108.84(17) yes
O3 . C47 . C52 . 110.98(15) yes
C48 . C47 . C52 . 111.42(17) yes
O3 . C47 . H471 . 110.3 no
C48 . C47 . H471 . 107.9 no
C52 . C47 . H471 . 107.3 no
C47 . C48 . C49 . 111.22(18) yes
C47 . C48 . H481 . 108.4 no
C49 . C48 . H481 . 109.0 no
C47 . C48 . H482 . 108.7 no
C49 . C48 . H482 . 108.9 no
H481 . C48 . H482 . 110.6 no
C48 . C49 . C50 . 110.90(17) yes
C48 . C49 . H491 . 109.8 no
C50 . C49 . H491 . 108.6 no
C48 . C49 . H492 . 108.7 no
C50 . C49 . H492 . 107.8 no
H491 . C49 . H492 . 110.9 no
C49 . C50 . C51 . 112.55(18) yes
C49 . C50 . H501 . 108.3 no
C51 . C50 . H501 . 107.6 no
C49 . C50 . H502 . 111.4 no
C51 . C50 . H502 . 108.3 no
H501 . C50 . H502 . 108.6 no
C50 . C51 . C52 . 122.25(18) yes
C50 . C51 . C53 . 119.99(18) yes
C52 . C51 . C53 . 117.74(17) yes
C47 . C52 . C51 . 121.48(16) yes
C47 . C52 . N3 . 115.96(17) yes
C51 . C52 . N3 . 122.55(17) yes
C51 . C53 . C54 . 120.13(18) yes
C51 . C53 . H531 . 119.2 no
C54 . C53 . H531 . 120.6 no
C53 . C54 . C55 . 118.15(18) yes
C53 . C54 . H541 . 121.4 no
C55 . C54 . H541 . 120.4 no
C54 . C55 . N3 . 122.55(17) yes
C54 . C55 . C56 . 120.33(16) yes
N3 . C55 . C56 . 117.07(16) yes
C55 . C56 . C57 . 118.61(16) yes
C55 . C56 . C69 . 121.05(16) yes
C57 . C56 . C69 . 120.33(16) yes
C56 . C57 . C58 . 122.06(17) yes
C56 . C57 . C62 . 119.67(16) yes
C58 . C57 . C62 . 118.27(16) yes
C57 . C58 . C59 . 120.81(19) yes
C57 . C58 . H581 . 118.6 no
C59 . C58 . H581 . 120.5 no
C58 . C59 . C60 . 120.3(2) yes
C58 . C59 . H591 . 120.5 no
C60 . C59 . H591 . 119.2 no
C59 . C60 . C61 . 120.90(19) yes
C59 . C60 . H601 . 119.8 no
C61 . C60 . H601 . 119.3 no
C60 . C61 . C62 . 120.57(19) yes
C60 . C61 . H611 . 120.6 no
C62 . C61 . H611 . 118.8 no
C57 . C62 . C61 . 119.19(17) yes
C57 . C62 . C63 . 119.66(17) yes
C61 . C62 . C63 . 121.15(18) yes
C62 . C63 . C64 . 121.17(17) yes
C62 . C63 . H631 . 119.3 no
C64 . C63 . H631 . 119.5 no
C63 . C64 . C65 . 121.53(18) yes
C63 . C64 . C69 . 119.38(17) yes
C65 . C64 . C69 . 119.09(17) yes
C64 . C65 . C66 . 120.57(19) yes
C64 . C65 . H651 . 119.6 no
C66 . C65 . H651 . 119.8 no
C65 . C66 . C67 . 120.32(19) yes
C65 . C66 . H661 . 119.5 no
C67 . C66 . H661 . 120.2 no
C66 . C67 . C68 . 120.92(19) yes
C66 . C67 . H671 . 118.9 no
C68 . C67 . H671 . 120.2 no
C67 . C68 . C69 . 120.63(19) yes
C67 . C68 . H681 . 120.4 no
C69 . C68 . H681 . 119.0 no
C64 . C69 . C68 . 118.47(17) yes
C64 . C69 . C56 . 119.79(16) yes
C68 . C69 . C56 . 121.74(17) yes
C70 . O4 . H4 . 110.1 no
C75 . N4 . C78 . 118.80(17) yes
O4 . C70 . C71 . 109.92(16) yes
O4 . C70 . C75 . 107.95(15) yes
C71 . C70 . C75 . 111.03(17) yes
O4 . C70 . H701 . 110.8 no
C71 . C70 . H701 . 107.2 no
C75 . C70 . H701 . 109.9 no
C70 . C71 . C72 . 110.36(17) yes
C70 . C71 . H712 . 107.4 no
C72 . C71 . H712 . 110.7 no
C70 . C71 . H711 . 108.3 no
C72 . C71 . H711 . 109.9 no
H712 . C71 . H711 . 110.1 no
C71 . C72 . C73 . 110.46(17) yes
C71 . C72 . H722 . 107.5 no
C73 . C72 . H722 . 109.7 no
C71 . C72 . H721 . 109.7 no
C73 . C72 . H721 . 110.0 no
H722 . C72 . H721 . 109.4 no
C72 . C73 . C74 . 112.77(18) yes
C72 . C73 . H732 . 109.8 no
C74 . C73 . H732 . 109.2 no
C72 . C73 . H731 . 107.6 no
C74 . C73 . H731 . 108.0 no
H732 . C73 . H731 . 109.5 no
C73 . C74 . C75 . 121.78(18) yes
C73 . C74 . C76 . 120.72(18) yes
C75 . C74 . C76 . 117.47(17) yes
C70 . C75 . C74 . 122.33(16) yes
C70 . C75 . N4 . 114.66(17) yes
C74 . C75 . N4 . 122.93(17) yes
C74 . C76 . C77 . 119.67(18) yes
C74 . C76 . H761 . 119.8 no
C77 . C76 . H761 . 120.6 no
C76 . C77 . C78 . 119.04(18) yes
C76 . C77 . H771 . 121.8 no
C78 . C77 . H771 . 119.2 no
C77 . C78 . N4 . 122.04(17) yes
C77 . C78 . C79 . 121.37(17) yes
N4 . C78 . C79 . 116.52(17) yes
C78 . C79 . C80 . 120.80(16) yes
C78 . C79 . C92 . 118.44(16) yes
C80 . C79 . C92 . 120.72(17) yes
C79 . C80 . C81 . 122.19(17) yes
C79 . C80 . C85 . 119.52(16) yes
C81 . C80 . C85 . 118.29(17) yes
C80 . C81 . C82 . 121.06(19) yes
C80 . C81 . H811 . 118.5 no
C82 . C81 . H811 . 120.4 no
C81 . C82 . C83 . 120.6(2) yes
C81 . C82 . H821 . 120.2 no
C83 . C82 . H821 . 119.2 no
C82 . C83 . C84 . 120.46(19) yes
C82 . C83 . H831 . 119.8 no
C84 . C83 . H831 . 119.7 no
C83 . C84 . C85 . 120.88(19) yes
C83 . C84 . H841 . 119.7 no
C85 . C84 . H841 . 119.4 no
C80 . C85 . C84 . 118.74(18) yes
C80 . C85 . C86 . 119.51(17) yes
C84 . C85 . C86 . 121.74(18) yes
C85 . C86 . C87 . 121.34(18) yes
C85 . C86 . H861 . 118.5 no
C87 . C86 . H861 . 120.2 no
C86 . C87 . C88 . 121.58(19) yes
C86 . C87 . C92 . 119.63(17) yes
C88 . C87 . C92 . 118.78(18) yes
C87 . C88 . C89 . 121.2(2) yes
C87 . C88 . H881 . 118.8 no
C89 . C88 . H881 . 120.0 no
C88 . C89 . C90 . 119.94(19) yes
C88 . C89 . H891 . 120.5 no
C90 . C89 . H891 . 119.6 no
C89 . C90 . C91 . 120.7(2) yes
C89 . C90 . H901 . 118.8 no
C91 . C90 . H901 . 120.6 no
C90 . C91 . C92 . 121.1(2) yes
C90 . C91 . H911 . 119.7 no
C92 . C91 . H911 . 119.2 no
C87 . C92 . C91 . 118.29(17) yes
C87 . C92 . C79 . 119.27(17) yes
C91 . C92 . C79 . 122.42(17) 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
O1 . H1 . N2 . 172 0.86 2.04 2.890(3) yes
O2 . H2 . N1 . 168 0.86 2.01 2.854(3) yes
O3 . H3 . N4 . 159 0.87 2.05 2.880(3) yes
O4 . H4 . N3 . 169 0.84 1.99 2.824(3) yes
C37 . H371 . O3 1_565 145 0.97 2.44 3.276(3) yes
C50 . H502 . O4 1_655 131 1.00 2.55 3.299(3) yes
C59 . H591 . O1 1_545 160 0.95 2.38 3.288(3) yes

#===END

data_17
_database_code_depnum_ccdc_archive 'CCDC 768978'
#TrackingRef 'chemsci.txt'

_audit_creation_date             08-03-13
_audit_creation_method           CRYSTALS_ver_12.84

_oxford_structure_analysis_title 'dw101_173k_0m in P2(1)/c'
_chemical_name_systematic        ?
_chemical_melting_point          ?

_cell_length_a                   13.2952(5)
_cell_length_b                   18.3006(6)
_cell_length_c                   19.3162(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.362(2)
_cell_angle_gamma                90
_cell_volume                     4649.9(3)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c '
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-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'
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'
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 = C48 H36 B1 F24 Ir1
# Dc = 1.82 Fooo = 2488.00 Mu = 30.04 M = 1271.80
# Found Formula = C48 H36 B1 F24.00 Ir1
# Dc = 1.82 FOOO = 2488.00 Mu = 30.04 M = 1271.80

_chemical_formula_sum            'C48 H36 B1 F24 Ir1'
_chemical_formula_moiety         'C32 H12 B F24, C16 H24 Ir'
_chemical_compound_source        ?
_chemical_formula_weight         1271.80

_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_temperature    173

_exptl_crystal_description       needle
_exptl_crystal_colour            res
_exptl_crystal_size_min          0.02
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_max          0.42

_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             2488
_exptl_absorpt_coefficient_mu    3.004

# Sheldrick geometric approximatio 0.86 0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.94
# For a Kappa CCD, set Tmin to 1.0 and
# Tmax to the ratio of max:min frame scales in scale_all.log
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       \w/2\q

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_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      173
_diffrn_reflns_number            96706
_reflns_number_total             21462
_diffrn_reflns_av_R_equivalents  0.051
# Number of reflections with Friedels Law is 21462
# Number of reflections without Friedels Law is 0
# Theoretical number of reflections is about 22926

_diffrn_reflns_theta_min         2.226
_diffrn_reflns_theta_max         36.641
_diffrn_measured_fraction_theta_max 0.930

_diffrn_reflns_theta_full        34.442
_diffrn_measured_fraction_theta_full 0.995

_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_reflns_limit_h_min              -22
_reflns_limit_h_max              22
_reflns_limit_k_min              0
_reflns_limit_k_max              30
_reflns_limit_l_min              0
_reflns_limit_l_max              32

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -1.79
_refine_diff_density_max         3.81

_refine_ls_number_reflns         11460
_refine_ls_number_restraints     432
_refine_ls_number_parameters     694

#_refine_ls_R_factor_ref 0.0424
_refine_ls_wR_factor_ref         0.0447
_refine_ls_goodness_of_fit_ref   1.3459

#_reflns_number_all 21420
_refine_ls_R_factor_all          0.0884
_refine_ls_wR_factor_all         0.0718

# The I/u(I) cutoff below was used for refinement as
# well as the _gt R-factors:
_reflns_threshold_expression     I>3.0\s(I)
_reflns_number_gt                11460
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_gt          0.0447

_refine_ls_shift/su_max          0.010890

# 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 F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.979 -0.633E-01 0.556
;

_publ_section_abstract           
# Text of the abstract
# (a) The Abstract must be self-contained and comprehensible
# without the rest of the paper. This means no references
# to atom names or to compound numbers; compounds must be
# identified as the title compound, or by name or by some other
# means such as derivatives of each other (e.g. "the
# corresponding ketone").
# (b) The chemical formula of "the title compound" must be given.
# (c) Any crystallographic molecular symmetry should be
# mentioned, and also the presence of more than one molecule
# in the asymmetric unit (i.e. anything other than Z'=1).
;
?
;
_publ_section_comment            
# Text of the paper
# Note that atoms are referenced as N2, not N(2) or N~2~
# If text containing () occur within (), the outer ones should be []
# Figures should be referenced as Fih.
;
?
;
_publ_section_acknowledgements   # Acknowledgments
;
?
;
_publ_section_figure_captions    
# Captions to figures - Start each caption on a new line after a blank line
;
Fig. 1.
The title compound with displacement ellipsoids drawn at the 50%
probability level. H atoms are shown as spheres of
arbitary radius.

;

_publ_section_exptl_refinement   
# Some potentially useful phrases are donated by Bill Clegg:
;
In the absence of significant anomalous scattering, Friedel pairs were
merged.

The absolute configuration was arbitrarily assigned.

The relatively large ratio of minimum to maximum corrections applied
in the multiscan process (1:nnn) reflect changes in the illuminated
volume of the crystal.

Changes in illuminated volume were kept to a minimum, and were
taken into account (G\"orbitz, 1999) by the multi-scan inter-frame
scaling (DENZO/SCALEPACK, Otwinowski & Minor, 1997).

G\"orbitz, C. H. (1999). Acta Cryst. B55, 1090-1098.

The H atoms were all located in a difference map, but those
attached to carbon atoms were repositioned geometrically.
The H atoms were initially refined with soft restraints on the
bond lengths and angles to regularise their geometry
(C---H in the range 0.93--0.98,
N---H in the range 0.86--0.89
N---H to 0.86
O---H = 0.82
\%A)
and
U~iso~(H) (in the range 1.2-1.5 times U~eq~ of the parent atom),
after which the positions were refined with riding constraints.

;

_publ_section_exptl_prep         
# Brief details or a reference. Include solvent if known
;
?
;

# End of 'script/refcif.dat'

# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Altomare, A., Cascarano, G., Giacovazzo, G., Guagliardi, A., Burla, M.C.,
Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Larson, A.C. (1970) Crystallographic Computing, Ed Ahmed, F.R.,
Munksgaard, Copenhagen, 291-294.

Nonius (1997-2001). COLLECT. Nonius BV, Delft, The Netherlands.

Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276,
edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326.
New York: Academic Press.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Watkin D.J. (1994).
Acta Cryst, A50, 411-437.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached 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 0.229599(14) 0.420208(10) 0.217243(8) 0.0278 1.0000 Uani . . . . . .
C1 C 0.1339(4) 0.4495(3) 0.2966(3) 0.0379 1.0000 Uani . . . . . .
C2 C 0.1822(4) 0.3849(3) 0.3182(3) 0.0415 1.0000 Uani . . . . . .
C3 C 0.1365(5) 0.3095(4) 0.3123(3) 0.0487 1.0000 Uani . . . . . .
C4 C 0.1557(5) 0.2686(3) 0.2460(3) 0.0470 1.0000 Uani . . . . . .
C5 C 0.1495(4) 0.3178(3) 0.1826(3) 0.0407 1.0000 Uani . . . . . .
C6 C 0.0828(4) 0.3760(3) 0.1663(3) 0.0403 1.0000 Uani . . . . . .
C7 C -0.0048(4) 0.3965(4) 0.2056(3) 0.0492 1.0000 Uani . . . . . .
C8 C 0.0254(4) 0.4560(4) 0.2617(3) 0.0504 1.0000 Uani . . . . . .
C9 C 0.3555(4) 0.4783(3) 0.2833(3) 0.0369 1.0000 Uani . . . . . .
C10 C 0.3181(4) 0.5239(3) 0.2288(3) 0.0375 1.0000 Uani . . . . . .
C11 C 0.3685(5) 0.5406(3) 0.1650(3) 0.0457 1.0000 Uani . . . . . .
C12 C 0.3288(6) 0.4913(3) 0.1027(3) 0.0493 1.0000 Uani . . . . . .
C13 C 0.3050(5) 0.4151(3) 0.1234(3) 0.0431 1.0000 Uani . . . . . .
C14 C 0.3617(4) 0.3730(3) 0.1742(3) 0.0420 1.0000 Uani . . . . . .
C15 C 0.4610(4) 0.3959(4) 0.2156(4) 0.0503 1.0000 Uani . . . . . .
C16 C 0.4492(4) 0.4304(4) 0.2864(3) 0.0462 1.0000 Uani . . . . . .
C51 C 0.7242(3) 0.3568(2) 0.37360(17) 0.0186 1.0000 Uani . . . . . .
C52 C 0.7384(3) 0.4035(2) 0.31825(18) 0.0203 1.0000 Uani . . . . . .
C53 C 0.7300(3) 0.4791(2) 0.32381(19) 0.0215 1.0000 Uani . . . . . .
C54 C 0.7069(3) 0.5113(2) 0.38486(19) 0.0214 1.0000 Uani . . . . . .
C55 C 0.6908(3) 0.4661(2) 0.43939(18) 0.0200 1.0000 Uani . . . . . .
C56 C 0.6992(3) 0.3906(2) 0.43369(18) 0.0207 1.0000 Uani . . . . . .
C57 C 0.7410(4) 0.5277(2) 0.2628(2) 0.0323 1.0000 Uani D U . . . .
C58 C 0.6675(3) 0.4966(2) 0.5067(2) 0.0285 1.0000 Uani D U . . . .
C61 C 0.7227(3) 0.23701(19) 0.29253(18) 0.0183 1.0000 Uani . . . . . .
C62 C 0.6243(3) 0.2195(2) 0.25972(19) 0.0215 1.0000 Uani . . . . . .
C63 C 0.6047(3) 0.1955(2) 0.1910(2) 0.0240 1.0000 Uani . . . . . .
C64 C 0.6828(4) 0.1868(2) 0.1513(2) 0.0281 1.0000 Uani . . . . . .
C65 C 0.7798(3) 0.2033(2) 0.1823(2) 0.0269 1.0000 Uani . . . . . .
C66 C 0.7993(3) 0.2287(2) 0.25128(19) 0.0230 1.0000 Uani . . . . . .
C67 C 0.4992(4) 0.1752(3) 0.1595(2) 0.0387 1.0000 Uani D U . . . .
C68 C 0.8668(4) 0.1926(3) 0.1424(2) 0.0496 1.0000 Uani D U . . . .
C71 C 0.8647(3) 0.2535(2) 0.40633(17) 0.0194 1.0000 Uani . . . . . .
C72 C 0.9075(3) 0.1838(2) 0.4016(2) 0.0242 1.0000 Uani . . . . . .
C73 C 1.0062(3) 0.1676(3) 0.4326(2) 0.0288 1.0000 Uani . . . . . .
C74 C 1.0666(3) 0.2206(3) 0.4691(2) 0.0308 1.0000 Uani . . . . . .
C75 C 1.0262(3) 0.2896(3) 0.4741(2) 0.0271 1.0000 Uani . . . . . .
C76 C 0.9274(3) 0.3057(2) 0.44334(19) 0.0233 1.0000 Uani . . . . . .
C77 C 1.0491(4) 0.0934(3) 0.4242(3) 0.0470 1.0000 Uani D U . . . .
C78 C 1.0903(4) 0.3472(3) 0.5131(3) 0.0447 1.0000 Uani D U . . . .
C81 C 0.6707(3) 0.2281(2) 0.42270(18) 0.0184 1.0000 Uani . . . . . .
C82 C 0.7052(3) 0.1782(2) 0.47575(19) 0.0215 1.0000 Uani . . . . . .
C83 C 0.6388(3) 0.1429(2) 0.5144(2) 0.0249 1.0000 Uani . . . . . .
C84 C 0.5354(3) 0.1554(3) 0.5019(2) 0.0287 1.0000 Uani . . . . . .
C85 C 0.4997(3) 0.2059(2) 0.4509(2) 0.0260 1.0000 Uani . . . . . .
C86 C 0.5655(3) 0.2423(2) 0.41335(19) 0.0221 1.0000 Uani . . . . . .
C87 C 0.6794(4) 0.0924(3) 0.5730(2) 0.0369 1.0000 Uani D U . . . .
C88 C 0.3888(4) 0.2208(3) 0.4345(3) 0.0452 1.0000 Uani D U . . . .
B1 B 0.7455(3) 0.2685(2) 0.3735(2) 0.0183 1.0000 Uani . . . . . .
F1 F 0.6506(3) 0.5441(2) 0.22588(19) 0.0594 1.0000 Uani D U . . . .
F2 F 0.7843(4) 0.59076(18) 0.28188(19) 0.0687 1.0000 Uani D U . . . .
F3 F 0.7928(3) 0.49703(17) 0.21684(16) 0.0432 1.0000 Uani D U . . . .
F4 F 0.7478(3) 0.4932(2) 0.55694(15) 0.0508 1.0000 Uani D U . . . .
F5 F 0.6392(3) 0.56634(15) 0.50292(16) 0.0421 1.0000 Uani D U . . . .
F6 F 0.5945(3) 0.45944(18) 0.53222(17) 0.0490 1.0000 Uani D U . . . .
F7 F 0.4288(2) 0.1908(3) 0.1992(2) 0.0615 1.0000 Uani D U . . . .
F8 F 0.4693(3) 0.2086(4) 0.1003(2) 0.0955 1.0000 Uani D U . . . .
F9 F 0.4895(3) 0.1046(2) 0.1467(3) 0.0819 1.0000 Uani D U . . . .
F10 F 0.9059(4) 0.2544(3) 0.1246(3) 0.0909 1.0000 Uani D U . . . .
F11 F 0.8433(3) 0.1560(3) 0.08399(19) 0.0701 1.0000 Uani D U . . . .
F12 F 0.9444(3) 0.1579(4) 0.1797(2) 0.0912 1.0000 Uani D U . . . .
F13 F 1.1002(4) 0.0898(3) 0.3712(3) 0.0909 1.0000 Uani D U . . . .
F14 F 1.1127(4) 0.0723(3) 0.4796(3) 0.0909 1.0000 Uani D U . . . .
F15 F 0.9799(4) 0.0416(2) 0.4113(3) 0.0835 1.0000 Uani D U . . . .
F16 F 1.0471(7) 0.3836(6) 0.5586(6) 0.0697 0.4500 Uani D U . . . .
F17 F 1.1778(7) 0.3218(6) 0.5475(7) 0.0807 0.4500 Uani D U . . . .
F18 F 1.1182(9) 0.3973(6) 0.4709(4) 0.0728 0.4500 Uani D U . . . .
F19 F 0.7709(3) 0.0668(2) 0.5677(2) 0.0598 1.0000 Uani D U . . . .
F20 F 0.6206(3) 0.0343(2) 0.5764(2) 0.0644 1.0000 Uani D U . . . .
F21 F 0.6848(4) 0.1239(2) 0.63497(16) 0.0642 1.0000 Uani D U . . . .
F22 F 0.3483(3) 0.1926(3) 0.3748(3) 0.0944 1.0000 Uani D U . . . .
F23 F 0.3672(3) 0.2912(2) 0.4292(3) 0.0801 1.0000 Uani D U . . . .
F24 F 0.3361(3) 0.1964(3) 0.4821(3) 0.0908 1.0000 Uani D U . . . .
F66 F 1.1021(7) 0.3368(5) 0.5816(3) 0.0700 0.5500 Uani D U . . . .
F67 F 1.1823(5) 0.3503(5) 0.4965(5) 0.0686 0.5500 Uani D U . . . .
F68 F 1.0524(6) 0.4140(4) 0.5036(6) 0.0792 0.5500 Uani D U . . . .
H11 H 0.1599 0.4929 0.3250 0.0510 1.0000 Uiso R . . . . .
H21 H 0.2374 0.3911 0.3587 0.0537 1.0000 Uiso R . . . . .
H31 H 0.1665 0.2814 0.3542 0.0592 1.0000 Uiso R . . . . .
H32 H 0.0626 0.3133 0.3113 0.0590 1.0000 Uiso R . . . . .
H41 H 0.2235 0.2472 0.2534 0.0577 1.0000 Uiso R . . . . .
H42 H 0.1050 0.2294 0.2355 0.0578 1.0000 Uiso R . . . . .
H51 H 0.1725 0.2943 0.1416 0.0510 1.0000 Uiso R . . . . .
H61 H 0.0702 0.3899 0.1167 0.0497 1.0000 Uiso R . . . . .
H71 H -0.0581 0.4171 0.1713 0.0598 1.0000 Uiso R . . . . .
H72 H -0.0309 0.3532 0.2271 0.0601 1.0000 Uiso R . . . . .
H81 H 0.0164 0.5039 0.2396 0.0660 1.0000 Uiso R . . . . .
H82 H -0.0180 0.4522 0.2977 0.0660 1.0000 Uiso R . . . . .
H91 H 0.3369 0.4921 0.3288 0.0458 1.0000 Uiso R . . . . .
H101 H 0.2747 0.5640 0.2426 0.0474 1.0000 Uiso R . . . . .
H111 H 0.3534 0.5913 0.1510 0.0572 1.0000 Uiso R . . . . .
H112 H 0.4423 0.5354 0.1771 0.0572 1.0000 Uiso R . . . . .
H121 H 0.3772 0.4899 0.0708 0.0632 1.0000 Uiso R . . . . .
H122 H 0.2640 0.5133 0.0798 0.0630 1.0000 Uiso R . . . . .
H131 H 0.2651 0.3873 0.0863 0.0551 1.0000 Uiso R . . . . .
H141 H 0.3547 0.3201 0.1681 0.0552 1.0000 Uiso R . . . . .
H151 H 0.4957 0.4295 0.1884 0.0610 1.0000 Uiso R . . . . .
H152 H 0.5018 0.3521 0.2252 0.0611 1.0000 Uiso R . . . . .
H161 H 0.5087 0.4592 0.3033 0.0582 1.0000 Uiso R . . . . .
H162 H 0.4425 0.3903 0.3186 0.0580 1.0000 Uiso R . . . . .
H521 H 0.7548 0.3831 0.2767 0.0250 1.0000 Uiso R . . . . .
H541 H 0.7022 0.5615 0.3890 0.0257 1.0000 Uiso R . . . . .
H561 H 0.6873 0.3615 0.4710 0.0248 1.0000 Uiso R . . . . .
H621 H 0.5698 0.2237 0.2843 0.0259 1.0000 Uiso R . . . . .
H641 H 0.6716 0.1706 0.1055 0.0340 1.0000 Uiso R . . . . .
H661 H 0.8664 0.2408 0.2702 0.0278 1.0000 Uiso R . . . . .
H721 H 0.8695 0.1468 0.3774 0.0301 1.0000 Uiso R . . . . .
H741 H 1.1333 0.2105 0.4894 0.0368 1.0000 Uiso R . . . . .
H761 H 0.9012 0.3523 0.4468 0.0279 1.0000 Uiso R . . . . .
H821 H 0.7762 0.1688 0.4858 0.0271 1.0000 Uiso R . . . . .
H841 H 0.4913 0.1307 0.5268 0.0343 1.0000 Uiso R . . . . .
H861 H 0.5401 0.2775 0.3814 0.0272 1.0000 Uiso R . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ir1 0.03082(7) 0.03030(7) 0.02190(6) -0.00487(8) 0.00225(4) -0.00136(8)
C1 0.030(2) 0.055(3) 0.028(2) -0.004(2) 0.0001(17) 0.008(2)
C2 0.045(3) 0.052(3) 0.027(2) 0.003(2) 0.0063(19) 0.006(2)
C3 0.040(3) 0.060(4) 0.046(3) 0.018(3) 0.005(2) -0.002(3)
C4 0.048(3) 0.034(3) 0.057(3) 0.007(2) -0.002(3) -0.008(2)
C5 0.048(3) 0.034(2) 0.038(2) -0.008(2) 0.001(2) -0.011(2)
C6 0.043(3) 0.041(3) 0.033(2) -0.0032(19) -0.0088(19) -0.008(2)
C7 0.034(3) 0.058(3) 0.052(3) -0.003(3) -0.008(2) 0.002(2)
C8 0.035(3) 0.065(4) 0.049(3) -0.010(3) 0.000(2) 0.008(3)
C9 0.035(2) 0.044(3) 0.030(2) -0.0033(19) -0.0004(18) -0.010(2)
C10 0.047(3) 0.027(2) 0.038(2) -0.0082(18) 0.001(2) -0.0024(19)
C11 0.060(4) 0.033(3) 0.045(3) 0.008(2) 0.010(3) -0.006(2)
C12 0.072(4) 0.045(3) 0.034(2) 0.003(2) 0.016(3) -0.005(3)
C13 0.060(3) 0.043(3) 0.030(2) -0.011(2) 0.020(2) -0.005(3)
C14 0.044(3) 0.032(2) 0.052(3) -0.004(2) 0.012(2) 0.006(2)
C15 0.036(3) 0.041(3) 0.075(4) 0.005(3) 0.013(3) 0.011(2)
C16 0.030(2) 0.054(4) 0.050(3) 0.008(3) -0.008(2) -0.005(2)
C51 0.0204(15) 0.0196(15) 0.0149(13) -0.0013(11) -0.0001(11) -0.0012(12)
C52 0.0250(16) 0.0192(16) 0.0165(13) -0.0003(11) 0.0028(12) -0.0015(12)
C53 0.0256(17) 0.0196(16) 0.0184(14) 0.0004(12) 0.0004(12) -0.0036(13)
C54 0.0233(16) 0.0190(16) 0.0210(15) 0.0004(12) 0.0003(13) -0.0014(13)
C55 0.0235(16) 0.0195(16) 0.0162(13) -0.0024(12) 0.0000(12) -0.0005(13)
C56 0.0256(17) 0.0198(16) 0.0164(14) 0.0004(12) 0.0014(12) 0.0000(13)
C57 0.050(2) 0.0242(18) 0.0243(17) 0.0032(14) 0.0087(16) -0.0045(17)
C58 0.039(2) 0.0253(17) 0.0227(16) -0.0050(14) 0.0083(14) 0.0005(15)
C61 0.0218(15) 0.0154(14) 0.0166(13) -0.0014(11) -0.0012(12) -0.0050(12)
C62 0.0218(16) 0.0225(17) 0.0198(14) -0.0022(12) 0.0012(12) -0.0003(13)
C63 0.0253(17) 0.0243(18) 0.0205(15) -0.0015(13) -0.0026(13) -0.0041(14)
C64 0.036(2) 0.030(2) 0.0170(14) -0.0068(14) 0.0003(14) -0.0072(17)
C65 0.0288(19) 0.034(2) 0.0185(15) -0.0058(14) 0.0053(14) -0.0066(16)
C66 0.0236(17) 0.0278(18) 0.0178(14) -0.0050(13) 0.0033(13) -0.0052(14)
C67 0.0272(19) 0.051(3) 0.035(2) -0.0052(19) -0.0045(16) -0.0038(19)
C68 0.038(2) 0.086(4) 0.028(2) -0.023(2) 0.0150(17) -0.022(2)
C71 0.0180(14) 0.0242(16) 0.0161(13) -0.0002(12) 0.0031(11) -0.0005(12)
C72 0.0230(17) 0.0279(19) 0.0219(16) -0.0019(14) 0.0037(13) 0.0004(14)
C73 0.0273(19) 0.036(2) 0.0234(16) 0.0007(15) 0.0043(14) 0.0083(16)
C74 0.0183(16) 0.049(3) 0.0251(17) -0.0018(17) 0.0026(14) 0.0010(17)
C75 0.0187(16) 0.039(2) 0.0239(16) -0.0025(15) 0.0024(13) -0.0071(15)
C76 0.0239(17) 0.0264(18) 0.0202(15) -0.0017(13) 0.0055(13) -0.0027(14)
C77 0.044(2) 0.044(3) 0.052(3) -0.006(2) 0.002(2) 0.0216(19)
C78 0.032(2) 0.056(3) 0.046(2) -0.015(2) 0.0055(18) -0.0183(19)
C81 0.0185(14) 0.0192(15) 0.0172(13) -0.0005(11) 0.0015(11) 0.0023(12)
C82 0.0233(16) 0.0215(16) 0.0197(14) 0.0017(12) 0.0027(12) 0.0032(13)
C83 0.0310(19) 0.0232(17) 0.0212(15) 0.0046(13) 0.0059(14) 0.0034(15)
C84 0.0270(19) 0.032(2) 0.0282(18) 0.0054(16) 0.0090(15) 0.0005(16)
C85 0.0226(17) 0.0291(19) 0.0268(17) 0.0015(15) 0.0051(14) 0.0019(14)
C86 0.0227(16) 0.0229(17) 0.0203(14) 0.0015(12) 0.0023(12) 0.0033(13)
C87 0.046(2) 0.037(2) 0.0293(18) 0.0133(16) 0.0111(17) 0.0086(18)
C88 0.0208(18) 0.062(3) 0.054(3) 0.008(2) 0.0085(18) 0.005(2)
B1 0.0201(16) 0.0167(16) 0.0183(15) -0.0009(12) 0.0038(13) 0.0012(13)
F1 0.060(2) 0.073(2) 0.0461(18) 0.0340(17) 0.0104(15) 0.0205(17)
F2 0.130(3) 0.0342(16) 0.0432(17) 0.0017(14) 0.0165(19) -0.042(2)
F3 0.0585(18) 0.0402(15) 0.0363(14) 0.0100(12) 0.0254(13) 0.0014(14)
F4 0.0601(19) 0.065(2) 0.0238(12) -0.0146(13) -0.0062(12) 0.0098(16)
F5 0.0632(19) 0.0277(14) 0.0385(14) -0.0076(11) 0.0174(14) 0.0074(12)
F6 0.066(2) 0.0427(16) 0.0462(17) -0.0106(14) 0.0342(15) -0.0119(15)
F7 0.0274(14) 0.091(3) 0.065(2) -0.023(2) 0.0017(14) -0.0069(16)
F8 0.058(2) 0.152(4) 0.066(2) 0.046(3) -0.0260(19) -0.030(3)
F9 0.0420(19) 0.066(2) 0.131(4) -0.043(2) -0.010(2) -0.0114(18)
F10 0.088(3) 0.100(3) 0.100(3) -0.033(2) 0.064(2) -0.048(2)
F11 0.053(2) 0.118(3) 0.0445(17) -0.046(2) 0.0249(15) -0.027(2)
F12 0.055(2) 0.168(4) 0.055(2) -0.013(3) 0.0204(17) 0.027(3)
F13 0.114(3) 0.077(3) 0.093(3) -0.012(2) 0.051(3) 0.037(2)
F14 0.105(3) 0.071(3) 0.082(3) -0.010(2) -0.034(2) 0.054(2)
F15 0.074(3) 0.039(2) 0.133(4) -0.010(2) -0.003(2) 0.0168(17)
F16 0.058(4) 0.086(5) 0.069(4) -0.052(4) 0.021(3) -0.039(3)
F17 0.058(4) 0.077(5) 0.094(5) -0.020(4) -0.032(4) -0.016(4)
F18 0.084(5) 0.074(5) 0.060(4) -0.008(3) 0.008(4) -0.051(4)
F19 0.0576(19) 0.071(2) 0.0533(18) 0.0349(17) 0.0164(16) 0.0306(17)
F20 0.077(2) 0.0495(19) 0.064(2) 0.0323(17) 0.0014(19) -0.0081(18)
F21 0.104(3) 0.060(2) 0.0268(14) 0.0079(14) 0.0040(17) 0.022(2)
F22 0.043(2) 0.135(4) 0.096(3) -0.041(3) -0.020(2) 0.020(2)
F23 0.0380(18) 0.069(2) 0.132(4) 0.009(2) 0.008(2) 0.0213(18)
F24 0.0314(17) 0.139(4) 0.107(3) 0.053(3) 0.0264(19) 0.010(2)
F66 0.085(4) 0.079(4) 0.043(3) -0.016(3) -0.001(3) -0.039(4)
F67 0.039(3) 0.086(4) 0.085(4) -0.034(4) 0.021(3) -0.034(3)
F68 0.061(4) 0.055(3) 0.108(5) -0.020(3) -0.031(4) -0.014(3)

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.2244(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ir1 . C1 . 2.196(5) yes
Ir1 . C2 . 2.231(5) yes
Ir1 . C5 . 2.210(5) yes
Ir1 . C6 . 2.207(5) yes
Ir1 . C9 . 2.222(5) yes
Ir1 . C10 . 2.226(5) yes
Ir1 . C13 . 2.198(4) yes
Ir1 . C14 . 2.224(5) yes
C1 . C2 . 1.380(8) yes
C1 . C8 . 1.506(7) yes
C1 . H11 . 0.998 no
C2 . C3 . 1.505(9) yes
C2 . H21 . 0.997 no
C3 . C4 . 1.536(9) yes
C3 . H31 . 0.993 no
C3 . H32 . 0.981 no
C4 . C5 . 1.513(8) yes
C4 . H41 . 0.973 no
C4 . H42 . 0.986 no
C5 . C6 . 1.392(8) yes
C5 . H51 . 0.988 no
C6 . C7 . 1.527(9) yes
C6 . H61 . 0.982 no
C7 . C8 . 1.548(9) yes
C7 . H71 . 0.973 no
C7 . H72 . 0.981 no
C8 . H81 . 0.977 no
C8 . H82 . 0.968 no
C9 . C10 . 1.378(7) yes
C9 . C16 . 1.517(8) yes
C9 . H91 . 0.982 no
C10 . C11 . 1.517(8) yes
C10 . H101 . 0.994 no
C11 . C12 . 1.535(8) yes
C11 . H111 . 0.979 no
C11 . H112 . 0.980 no
C12 . C13 . 1.497(8) yes
C12 . H121 . 0.955 no
C12 . H122 . 0.993 no
C13 . C14 . 1.382(8) yes
C13 . H131 . 0.972 no
C14 . C15 . 1.500(9) yes
C14 . H141 . 0.978 no
C15 . C16 . 1.535(9) yes
C15 . H151 . 0.969 no
C15 . H152 . 0.971 no
C16 . H161 . 0.968 no
C16 . H162 . 0.975 no
C51 . C52 . 1.402(5) yes
C51 . C56 . 1.397(5) yes
C51 . B1 . 1.641(5) yes
C52 . C53 . 1.393(5) yes
C52 . H521 . 0.938 no
C53 . C54 . 1.392(5) yes
C53 . C57 . 1.501(5) yes
C54 . C55 . 1.380(5) yes
C54 . H541 . 0.924 no
C55 . C56 . 1.393(5) yes
C55 . C58 . 1.489(5) yes
C56 . H561 . 0.927 no
C57 . F1 . 1.339(5) yes
C57 . F2 . 1.318(5) yes
C57 . F3 . 1.325(5) yes
C58 . F4 . 1.335(5) yes
C58 . F5 . 1.329(5) yes
C58 . F6 . 1.337(5) yes
C61 . C62 . 1.406(5) yes
C61 . C66 . 1.389(5) yes
C61 . B1 . 1.653(5) yes
C62 . C63 . 1.386(5) yes
C62 . H621 . 0.926 no
C63 . C64 . 1.387(6) yes
C63 . C67 . 1.491(6) yes
C64 . C65 . 1.374(6) yes
C64 . H641 . 0.924 no
C65 . C66 . 1.400(5) yes
C65 . C68 . 1.492(6) yes
C66 . H661 . 0.940 no
C67 . F7 . 1.323(6) yes
C67 . F8 . 1.307(6) yes
C67 . F9 . 1.319(6) yes
C68 . F10 . 1.312(6) yes
C68 . F11 . 1.310(5) yes
C68 . F12 . 1.330(7) yes
C71 . C72 . 1.404(6) yes
C71 . C76 . 1.395(5) yes
C71 . B1 . 1.642(5) yes
C72 . C73 . 1.393(6) yes
C72 . H721 . 0.930 no
C73 . C74 . 1.385(7) yes
C73 . C77 . 1.491(7) yes
C74 . C75 . 1.383(7) yes
C74 . H741 . 0.934 no
C75 . C76 . 1.391(6) yes
C75 . C78 . 1.489(6) yes
C76 . H761 . 0.928 no
C77 . F13 . 1.309(6) yes
C77 . F14 . 1.321(6) yes
C77 . F15 . 1.320(6) yes
C78 . F16 . 1.301(7) yes
C78 . F17 . 1.336(8) yes
C78 . F18 . 1.316(8) yes
C78 . F66 . 1.323(7) yes
C78 . F67 . 1.310(6) yes
C78 . F68 . 1.324(7) yes
C81 . C82 . 1.398(5) yes
C81 . C86 . 1.408(5) yes
C81 . B1 . 1.648(5) yes
C82 . C83 . 1.396(5) yes
C82 . H821 . 0.951 no
C83 . C84 . 1.380(6) yes
C83 . C87 . 1.499(6) yes
C84 . C85 . 1.383(6) yes
C84 . H841 . 0.929 no
C85 . C86 . 1.387(6) yes
C85 . C88 . 1.488(6) yes
C86 . H861 . 0.922 no
C87 . F19 . 1.323(5) yes
C87 . F20 . 1.326(6) yes
C87 . F21 . 1.321(5) yes
C88 . F22 . 1.306(6) yes
C88 . F23 . 1.319(6) yes
C88 . F24 . 1.312(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
C1 . Ir1 . C2 . 36.3(2) yes
C1 . Ir1 . C5 . 96.6(2) yes
C2 . Ir1 . C5 . 80.5(2) yes
C1 . Ir1 . C6 . 80.6(2) yes
C2 . Ir1 . C6 . 86.6(2) yes
C5 . Ir1 . C6 . 36.7(2) yes
C1 . Ir1 . C9 . 86.98(19) yes
C2 . Ir1 . C9 . 85.5(2) yes
C5 . Ir1 . C9 . 150.3(2) yes
C6 . Ir1 . C9 . 167.1(2) yes
C1 . Ir1 . C10 . 94.2(2) yes
C2 . Ir1 . C10 . 111.8(2) yes
C5 . Ir1 . C10 . 167.7(2) yes
C6 . Ir1 . C10 . 141.0(2) yes
C9 . Ir1 . C10 . 36.09(19) yes
C1 . Ir1 . C13 . 165.1(2) yes
C2 . Ir1 . C13 . 158.4(2) yes
C5 . Ir1 . C13 . 88.4(2) yes
C6 . Ir1 . C13 . 95.5(2) yes
C9 . Ir1 . C13 . 95.6(2) yes
C1 . Ir1 . C14 . 157.6(2) yes
C2 . Ir1 . C14 . 123.6(2) yes
C5 . Ir1 . C14 . 85.9(2) yes
C6 . Ir1 . C14 . 112.7(2) yes
C9 . Ir1 . C14 . 80.2(2) yes
C10 . Ir1 . C13 . 79.7(2) yes
C10 . Ir1 . C14 . 86.3(2) yes
C13 . Ir1 . C14 . 36.4(2) yes
Ir1 . C1 . C2 . 73.2(3) yes
Ir1 . C1 . C8 . 108.7(3) yes
C2 . C1 . C8 . 125.2(6) yes
Ir1 . C1 . H11 . 112.8 no
C2 . C1 . H11 . 114.0 no
C8 . C1 . H11 . 114.6 no
Ir1 . C2 . C1 . 70.5(3) yes
Ir1 . C2 . C3 . 111.1(4) yes
C1 . C2 . C3 . 126.6(5) yes
Ir1 . C2 . H21 . 112.5 no
C1 . C2 . H21 . 113.4 no
C3 . C2 . H21 . 114.0 no
C2 . C3 . C4 . 113.3(5) yes
C2 . C3 . H31 . 107.6 no
C4 . C3 . H31 . 109.3 no
C2 . C3 . H32 . 109.2 no
C4 . C3 . H32 . 107.9 no
H31 . C3 . H32 . 109.5 no
C3 . C4 . C5 . 112.8(5) yes
C3 . C4 . H41 . 109.8 no
C5 . C4 . H41 . 107.3 no
C3 . C4 . H42 . 109.6 no
C5 . C4 . H42 . 108.1 no
H41 . C4 . H42 . 109.1 no
C4 . C5 . Ir1 . 107.0(3) yes
C4 . C5 . C6 . 126.6(5) yes
Ir1 . C5 . C6 . 71.5(3) yes
C4 . C5 . H51 . 113.7 no
Ir1 . C5 . H51 . 114.9 no
C6 . C5 . H51 . 114.4 no
Ir1 . C6 . C5 . 71.7(3) yes
Ir1 . C6 . C7 . 112.2(3) yes
C5 . C6 . C7 . 125.6(5) yes
Ir1 . C6 . H61 . 110.8 no
C5 . C6 . H61 . 115.6 no
C7 . C6 . H61 . 112.8 no
C6 . C7 . C8 . 112.4(5) yes
C6 . C7 . H71 . 106.8 no
C8 . C7 . H71 . 107.1 no
C6 . C7 . H72 . 110.8 no
C8 . C7 . H72 . 110.1 no
H71 . C7 . H72 . 109.5 no
C7 . C8 . C1 . 113.1(5) yes
C7 . C8 . H81 . 108.8 no
C1 . C8 . H81 . 108.4 no
C7 . C8 . H82 . 109.3 no
C1 . C8 . H82 . 107.8 no
H81 . C8 . H82 . 109.3 no
Ir1 . C9 . C10 . 72.1(3) yes
Ir1 . C9 . C16 . 107.0(4) yes
C10 . C9 . C16 . 125.7(5) yes
Ir1 . C9 . H91 . 111.8 no
C10 . C9 . H91 . 114.7 no
C16 . C9 . H91 . 115.2 no
Ir1 . C10 . C9 . 71.8(3) yes
Ir1 . C10 . C11 . 112.3(3) yes
C9 . C10 . C11 . 126.1(5) yes
Ir1 . C10 . H101 . 109.8 no
C9 . C10 . H101 . 113.7 no
C11 . C10 . H101 . 114.2 no
C10 . C11 . C12 . 112.1(5) yes
C10 . C11 . H111 . 108.7 no
C12 . C11 . H111 . 107.8 no
C10 . C11 . H112 . 109.4 no
C12 . C11 . H112 . 110.4 no
H111 . C11 . H112 . 108.4 no
C11 . C12 . C13 . 113.6(4) yes
C11 . C12 . H121 . 109.6 no
C13 . C12 . H121 . 109.6 no
C11 . C12 . H122 . 106.7 no
C13 . C12 . H122 . 107.0 no
H121 . C12 . H122 . 110.2 no
Ir1 . C13 . C12 . 108.6(4) yes
Ir1 . C13 . C14 . 72.8(3) yes
C12 . C13 . C14 . 126.5(6) yes
Ir1 . C13 . H131 . 111.4 no
C12 . C13 . H131 . 113.9 no
C14 . C13 . H131 . 114.5 no
Ir1 . C14 . C13 . 70.8(3) yes
Ir1 . C14 . C15 . 111.9(4) yes
C13 . C14 . C15 . 124.6(5) yes
Ir1 . C14 . H141 . 111.3 no
C13 . C14 . H141 . 115.7 no
C15 . C14 . H141 . 113.7 no
C14 . C15 . C16 . 113.2(5) yes
C14 . C15 . H151 . 110.0 no
C16 . C15 . H151 . 110.0 no
C14 . C15 . H152 . 107.1 no
C16 . C15 . H152 . 107.1 no
H151 . C15 . H152 . 109.3 no
C15 . C16 . C9 . 113.0(4) yes
C15 . C16 . H161 . 109.9 no
C9 . C16 . H161 . 108.9 no
C15 . C16 . H162 . 106.9 no
C9 . C16 . H162 . 108.1 no
H161 . C16 . H162 . 110.0 no
C52 . C51 . C56 . 116.0(3) yes
C52 . C51 . B1 . 123.8(3) yes
C56 . C51 . B1 . 119.9(3) yes
C51 . C52 . C53 . 121.7(3) yes
C51 . C52 . H521 . 118.9 no
C53 . C52 . H521 . 119.4 no
C52 . C53 . C54 . 121.1(3) yes
C52 . C53 . C57 . 120.7(3) yes
C54 . C53 . C57 . 118.2(3) yes
C53 . C54 . C55 . 118.1(4) yes
C53 . C54 . H541 . 121.4 no
C55 . C54 . H541 . 120.6 no
C54 . C55 . C56 . 120.7(3) yes
C54 . C55 . C58 . 121.2(3) yes
C56 . C55 . C58 . 118.1(3) yes
C51 . C56 . C55 . 122.4(3) yes
C51 . C56 . H561 . 118.7 no
C55 . C56 . H561 . 118.9 no
C53 . C57 . F1 . 111.6(4) yes
C53 . C57 . F2 . 112.9(4) yes
F1 . C57 . F2 . 106.0(4) yes
C53 . C57 . F3 . 113.2(4) yes
F1 . C57 . F3 . 104.5(4) yes
F2 . C57 . F3 . 108.1(4) yes
C55 . C58 . F4 . 111.8(3) yes
C55 . C58 . F5 . 113.8(3) yes
F4 . C58 . F5 . 106.0(4) yes
C55 . C58 . F6 . 112.6(3) yes
F4 . C58 . F6 . 104.8(4) yes
F5 . C58 . F6 . 107.1(4) yes
C62 . C61 . C66 . 115.4(3) yes
C62 . C61 . B1 . 122.4(3) yes
C66 . C61 . B1 . 122.1(3) yes
C61 . C62 . C63 . 122.5(4) yes
C61 . C62 . H621 . 119.8 no
C63 . C62 . H621 . 117.8 no
C62 . C63 . C64 . 120.9(4) yes
C62 . C63 . C67 . 120.3(4) yes
C64 . C63 . C67 . 118.7(4) yes
C63 . C64 . C65 . 117.7(3) yes
C63 . C64 . H641 . 122.5 no
C65 . C64 . H641 . 119.8 no
C64 . C65 . C66 . 121.3(4) yes
C64 . C65 . C68 . 119.7(4) yes
C66 . C65 . C68 . 119.0(4) yes
C65 . C66 . C61 . 122.2(4) yes
C65 . C66 . H661 . 118.8 no
C61 . C66 . H661 . 119.0 no
C63 . C67 . F7 . 114.4(4) yes
C63 . C67 . F8 . 112.9(4) yes
F7 . C67 . F8 . 104.8(5) yes
C63 . C67 . F9 . 112.4(4) yes
F7 . C67 . F9 . 105.1(5) yes
F8 . C67 . F9 . 106.5(5) yes
C65 . C68 . F10 . 112.9(5) yes
C65 . C68 . F11 . 114.0(4) yes
F10 . C68 . F11 . 105.5(5) yes
C65 . C68 . F12 . 112.5(4) yes
F10 . C68 . F12 . 104.3(5) yes
F11 . C68 . F12 . 106.9(5) yes
C72 . C71 . C76 . 116.0(3) yes
C72 . C71 . B1 . 120.3(3) yes
C76 . C71 . B1 . 123.7(3) yes
C71 . C72 . C73 . 122.1(4) yes
C71 . C72 . H721 . 119.9 no
C73 . C72 . H721 . 118.0 no
C72 . C73 . C74 . 120.7(4) yes
C72 . C73 . C77 . 120.0(4) yes
C74 . C73 . C77 . 119.3(4) yes
C73 . C74 . C75 . 118.2(4) yes
C73 . C74 . H741 . 121.4 no
C75 . C74 . H741 . 120.4 no
C74 . C75 . C76 . 121.1(4) yes
C74 . C75 . C78 . 118.8(4) yes
C76 . C75 . C78 . 120.1(4) yes
C71 . C76 . C75 . 122.0(4) yes
C71 . C76 . H761 . 117.7 no
C75 . C76 . H761 . 120.3 no
C73 . C77 . F13 . 112.5(5) yes
C73 . C77 . F14 . 112.8(4) yes
F13 . C77 . F14 . 105.9(5) yes
C73 . C77 . F15 . 114.0(4) yes
F13 . C77 . F15 . 104.1(5) yes
F14 . C77 . F15 . 106.8(5) yes
C75 . C78 . F16 . 115.3(5) yes
C75 . C78 . F17 . 113.5(6) yes
F16 . C78 . F17 . 106.3(8) yes
C75 . C78 . F18 . 111.8(5) yes
F16 . C78 . F18 . 104.7(8) yes
F17 . C78 . F18 . 104.3(8) yes
C75 . C78 . F66 . 112.4(5) yes
C75 . C78 . F67 . 113.1(5) yes
F66 . C78 . F67 . 105.8(6) yes
C75 . C78 . F68 . 113.9(5) yes
F66 . C78 . F68 . 105.0(7) yes
F67 . C78 . F68 . 106.0(7) yes
C82 . C81 . C86 . 115.4(3) yes
C82 . C81 . B1 . 123.7(3) yes
C86 . C81 . B1 . 120.9(3) yes
C81 . C82 . C83 . 122.0(4) yes
C81 . C82 . H821 . 118.6 no
C83 . C82 . H821 . 119.5 no
C82 . C83 . C84 . 121.3(4) yes
C82 . C83 . C87 . 120.3(4) yes
C84 . C83 . C87 . 118.3(4) yes
C83 . C84 . C85 . 117.8(4) yes
C83 . C84 . H841 . 121.1 no
C85 . C84 . H841 . 121.1 no
C84 . C85 . C86 . 121.1(4) yes
C84 . C85 . C88 . 120.1(4) yes
C86 . C85 . C88 . 118.8(4) yes
C81 . C86 . C85 . 122.3(4) yes
C81 . C86 . H861 . 118.4 no
C85 . C86 . H861 . 119.3 no
C83 . C87 . F19 . 113.2(4) yes
C83 . C87 . F20 . 112.4(4) yes
F19 . C87 . F20 . 106.0(4) yes
C83 . C87 . F21 . 112.4(4) yes
F19 . C87 . F21 . 107.1(4) yes
F20 . C87 . F21 . 105.1(4) yes
C85 . C88 . F22 . 112.6(4) yes
C85 . C88 . F23 . 113.2(4) yes
F22 . C88 . F23 . 105.1(5) yes
C85 . C88 . F24 . 113.7(4) yes
F22 . C88 . F24 . 106.8(5) yes
F23 . C88 . F24 . 104.7(5) yes
C61 . B1 . C81 . 110.3(3) yes
C61 . B1 . C71 . 109.9(3) yes
C81 . B1 . C71 . 109.3(3) yes
C61 . B1 . C51 . 109.7(3) yes
C81 . B1 . C51 . 108.9(3) yes
C71 . B1 . C51 . 108.7(3) yes

#===END