#------------------------------------------------------------------------------
#$Date: 2021-11-04 16:36:26 +0200 (Thu, 04 Nov 2021) $
#$Revision: 270302 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/91/7129196.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7129196
loop_
_publ_author_name
'Shanahan, J. P.'
'Moore, C. M.'
'Kampf, Jeff W.'
'Szymczak, N. K.'
_publ_section_title
;
Modulation of H+/H- exchange in iridium-hydride
2-hydroxypyridine complexes by remote Lewis acids.
;
_journal_issue 88
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first 11705
_journal_page_last 11708
_journal_paper_doi 10.1039/d1cc04778g
_journal_volume 57
_journal_year 2021
_chemical_formula_moiety 'C52 H45 Ir N3 O2 P2, B F4, C H2 Cl2'
_chemical_formula_sum 'C53 H47 B Cl2 F4 Ir N3 O2 P2'
_chemical_formula_weight 1169.78
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual-space
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2018/3
_audit_update_record
;
2021-08-17 deposited with the CCDC. 2021-10-19 downloaded from the CCDC.
;
_cell_angle_alpha 90
_cell_angle_beta 105.6420(10)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 11.02190(10)
_cell_length_b 22.69040(10)
_cell_length_c 19.90960(10)
_cell_measurement_reflns_used 59657
_cell_measurement_temperature 85(2)
_cell_measurement_theta_max 69.3910
_cell_measurement_theta_min 2.3050
_cell_volume 4794.81(6)
_computing_cell_refinement 'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction 'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics 'Bruker SHELXTL'
_computing_publication_material 'Bruker SHELXTL'
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2008)'
_computing_structure_solution 'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature 85(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type 'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0740
_diffrn_reflns_av_unetI/netI 0.0273
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max 13
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_k_max 27
_diffrn_reflns_limit_k_min -27
_diffrn_reflns_limit_l_max 23
_diffrn_reflns_limit_l_min -24
_diffrn_reflns_number 71360
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 69.425
_diffrn_reflns_theta_min 3.018
_diffrn_source 'micro-focus rotating anode'
_exptl_absorpt_coefficient_mu 7.558
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.36269
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 1.620
_exptl_crystal_description plate
_exptl_crystal_F_000 2336
_exptl_crystal_size_max 0.240
_exptl_crystal_size_mid 0.190
_exptl_crystal_size_min 0.160
_refine_diff_density_max 2.988
_refine_diff_density_min -2.130
_refine_diff_density_rms 0.146
_refine_ls_extinction_coef 0.00011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref 1.133
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 701
_refine_ls_number_reflns 8949
_refine_ls_number_restraints 99
_refine_ls_restrained_S_all 1.136
_refine_ls_R_factor_all 0.0363
_refine_ls_R_factor_gt 0.0362
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0542P)^2^+12.7248P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0970
_refine_ls_wR_factor_ref 0.0970
_reflns_Friedel_coverage 0.000
_reflns_number_gt 8941
_reflns_number_total 8949
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file d1cc04778g2.cif
_cod_data_source_block jps2254
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 7129196
_shelx_shelxl_version_number 2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min 0.264
_shelx_estimated_absorpt_t_max 0.378
_shelx_res_file
;
TITL jps2254_a.res in P2(1)/c
jps2254.res
created by SHELXL-2018/3 at 14:31:27 on 12-Mar-2021
CELL 1.54184 11.0219 22.6904 19.9096 90.000 105.642 90.000
ZERR 4.000 0.0001 0.0001 0.0001 0.000 0.001 0.000
LATT 1
SYMM -X, 1/2+Y, 1/2-Z
SFAC C H B N O F P Cl IR
UNIT 212.00 188.00 4.00 12.00 8.00 16.00 8.00 8.00 4
REM Old TITL jps2254 in P2(1)/c
REM SHELXT solution in P2(1)/c: R1 0.078, Rweak 0.006, Alpha 0.027
REM 4.010 for 258 systematic absences, Orientation as input
REM Formula found by SHELXT: C53 B2 N6 O F3 P2 Ir
omit 1 0 0
L.S. 20
ACTA
BOND $h
FMAP 2
PLAN 20
conf
htab
simu cl1 > c53a
delu cl1 > c53a
rem simu cl1a > c53a
rem delu cl1a > c53a
rigu .002 .002 cl1 > c53a
temp -188
size 0.24 0.19 0.16
WGHT 0.054200 12.724800
EXTI 0.000107
FVAR 2.11252 0.38392 0.66516
IR1 9 0.446427 0.329837 0.346367 11.00000 0.00783 0.00896 =
0.01369 0.00003 0.00209 0.00008
H1A 2 0.376208 0.309973 0.396556 11.00000 0.01879
H1C 2 0.392999 0.281134 0.309124 11.00000 0.02540
P1 7 0.263930 0.382951 0.298174 11.00000 0.00999 0.01029 =
0.01574 0.00187 0.00248 0.00108
P2 7 0.603451 0.265717 0.403241 11.00000 0.00859 0.01018 =
0.01528 0.00022 0.00271 0.00094
O1 5 0.490835 0.401298 0.491362 11.00000 0.04165 0.02238 =
0.02265 -0.00585 0.00530 0.01153
H1 2 0.453796 0.372636 0.476199 11.00000 0.05501
O2 5 0.202502 0.243655 0.024954 11.00000 0.04800 0.04727 =
0.02547 -0.00921 -0.00922 0.00864
N1 4 0.551727 0.406779 0.390728 11.00000 0.01293 0.00955 =
0.02305 -0.00257 -0.00292 0.00178
N2 4 0.529546 0.359415 0.264239 11.00000 0.01114 0.01556 =
0.01955 0.00195 0.00207 0.00237
N3 4 0.354529 0.287100 0.113026 11.00000 0.02830 0.03175 =
0.01793 -0.00265 0.00620 0.00621
C1 1 0.558761 0.427638 0.454177 11.00000 0.02040 0.02051 =
0.02632 -0.00499 -0.00358 0.00939
C2 1 0.633243 0.476300 0.481616 11.00000 0.02483 0.02967 =
0.03815 -0.01947 -0.01294 0.01141
AFIX 43
H2 2 0.639702 0.489613 0.527688 11.00000 -1.20000
AFIX 0
C3 1 0.696830 0.504398 0.440428 11.00000 0.01890 0.02263 =
0.06240 -0.01825 -0.00924 0.00053
AFIX 43
H3 2 0.747411 0.537831 0.457871 11.00000 -1.20000
AFIX 0
C4 1 0.687799 0.484393 0.373727 11.00000 0.01392 0.01543 =
0.05739 -0.00333 0.00116 -0.00267
AFIX 43
H4 2 0.730783 0.504066 0.344801 11.00000 -1.20000
AFIX 0
C5 1 0.614615 0.434937 0.349787 11.00000 0.01018 0.01224 =
0.03696 0.00129 -0.00047 0.00134
C6 1 0.599790 0.409740 0.280471 11.00000 0.01086 0.01795 =
0.03221 0.00667 0.00652 0.00127
C7 1 0.654372 0.436686 0.232925 11.00000 0.02354 0.02703 =
0.04865 0.01227 0.01509 -0.00429
AFIX 43
H7 2 0.703551 0.471344 0.245679 11.00000 -1.20000
AFIX 0
C8 1 0.636893 0.413023 0.167630 11.00000 0.04251 0.04383 =
0.04296 0.01519 0.02650 -0.00080
AFIX 43
H8 2 0.673765 0.431064 0.134823 11.00000 -1.20000
AFIX 0
C9 1 0.565735 0.363139 0.150335 11.00000 0.03725 0.04688 =
0.02563 0.00473 0.01753 0.00258
AFIX 43
H9 2 0.551659 0.346687 0.105003 11.00000 -1.20000
AFIX 0
C10 1 0.513579 0.336293 0.199501 11.00000 0.02128 0.02398 =
0.02346 0.00431 0.00628 0.00468
C11 1 0.438805 0.281742 0.176700 11.00000 0.01784 0.02758 =
0.01689 -0.00615 0.00664 0.00464
C12 1 0.458089 0.229362 0.213198 11.00000 0.01998 0.02165 =
0.02269 -0.00767 0.00208 0.00656
AFIX 43
H12 2 0.520022 0.226562 0.256744 11.00000 -1.20000
AFIX 0
C13 1 0.384928 0.180540 0.184975 11.00000 0.02851 0.02024 =
0.03754 -0.00629 0.00477 0.00815
AFIX 43
H13 2 0.394577 0.144344 0.209839 11.00000 -1.20000
AFIX 0
C14 1 0.299296 0.185329 0.121230 11.00000 0.03073 0.02645 =
0.03296 -0.01458 -0.00154 0.00307
AFIX 43
H14 2 0.248705 0.152766 0.100558 11.00000 -1.20000
AFIX 0
C15 1 0.288813 0.240132 0.087401 11.00000 0.03063 0.03402 =
0.02405 -0.01233 0.00098 0.00684
C16 1 0.179252 0.300396 -0.007159 11.00000 0.05843 0.05905 =
0.03278 0.00605 -0.00988 0.00418
AFIX 137
H16A 2 0.148939 0.327262 0.023306 11.00000 -1.50000
H16B 2 0.115407 0.296923 -0.052027 11.00000 -1.50000
H16C 2 0.257471 0.315899 -0.014769 11.00000 -1.50000
AFIX 0
C17 1 0.142590 0.349807 0.226806 11.00000 0.01265 0.01971 =
0.01736 0.00131 0.00260 -0.00259
C18 1 0.145356 0.290423 0.209913 11.00000 0.01344 0.02235 =
0.02246 0.00060 0.00158 -0.00049
AFIX 43
H18 2 0.212665 0.266298 0.235234 11.00000 -1.20000
AFIX 0
C19 1 0.050606 0.265994 0.156337 11.00000 0.02166 0.02211 =
0.02846 -0.00372 0.00290 -0.00457
AFIX 43
H19 2 0.053435 0.225380 0.145268 11.00000 -1.20000
AFIX 0
C20 1 -0.048336 0.301007 0.118938 11.00000 0.02011 0.03376 =
0.02684 0.00065 -0.00454 -0.00608
AFIX 43
H20 2 -0.113168 0.284409 0.082345 11.00000 -1.20000
AFIX 0
C21 1 -0.051732 0.360099 0.135352 11.00000 0.02229 0.03156 =
0.02783 0.00676 -0.00458 0.00139
AFIX 43
H21 2 -0.118707 0.384130 0.109483 11.00000 -1.20000
AFIX 0
C22 1 0.041653 0.384630 0.189199 11.00000 0.01946 0.02158 =
0.02742 0.00521 -0.00163 0.00180
AFIX 43
H22 2 0.037350 0.425075 0.200677 11.00000 -1.20000
AFIX 0
C23 1 0.171035 0.405088 0.357799 11.00000 0.00766 0.01411 =
0.01930 -0.00147 0.00353 0.00003
C24 1 0.158448 0.365492 0.409249 11.00000 0.01224 0.01631 =
0.01940 0.00010 0.00380 0.00268
AFIX 43
H24 2 0.204470 0.329584 0.415771 11.00000 -1.20000
AFIX 0
C25 1 0.078625 0.378367 0.451161 11.00000 0.01226 0.02193 =
0.01815 0.00050 0.00413 -0.00192
AFIX 43
H25 2 0.069797 0.351043 0.485690 11.00000 -1.20000
AFIX 0
C26 1 0.012506 0.430812 0.442432 11.00000 0.01221 0.02360 =
0.02661 -0.00712 0.00839 -0.00287
AFIX 43
H26 2 -0.041020 0.439687 0.471325 11.00000 -1.20000
AFIX 0
C27 1 0.024150 0.470627 0.391445 11.00000 0.01683 0.01541 =
0.03896 -0.00385 0.00912 0.00369
AFIX 43
H27 2 -0.021374 0.506667 0.385529 11.00000 -1.20000
AFIX 0
C28 1 0.102361 0.457690 0.349166 11.00000 0.01545 0.01514 =
0.02880 0.00391 0.00602 0.00101
AFIX 43
H28 2 0.109286 0.484824 0.314049 11.00000 -1.20000
AFIX 0
C29 1 0.301008 0.451162 0.259640 11.00000 0.01043 0.01434 =
0.02420 0.00596 0.00393 0.00322
C30 1 0.304553 0.451626 0.190004 11.00000 0.02325 0.02197 =
0.02421 0.00869 0.00348 0.00148
AFIX 43
H30 2 0.275692 0.418388 0.161096 11.00000 -1.20000
AFIX 0
C31 1 0.350168 0.500575 0.163212 11.00000 0.03181 0.03051 =
0.03027 0.01242 0.01255 0.00161
AFIX 43
H31 2 0.351696 0.500765 0.115732 11.00000 -1.20000
AFIX 0
C32 1 0.393524 0.549178 0.204547 11.00000 0.03094 0.01994 =
0.04831 0.01763 0.01652 0.00203
AFIX 43
H32 2 0.426683 0.582123 0.185946 11.00000 -1.20000
AFIX 0
C33 1 0.388287 0.549533 0.273493 11.00000 0.02260 0.01499 =
0.04856 0.00225 0.01075 0.00201
AFIX 43
H33 2 0.415559 0.583252 0.301826 11.00000 -1.20000
AFIX 0
C34 1 0.343149 0.500548 0.300943 11.00000 0.01818 0.01753 =
0.02950 0.00172 0.00786 0.00267
AFIX 43
H34 2 0.340977 0.500707 0.348320 11.00000 -1.20000
AFIX 0
C35 1 0.684205 0.292347 0.490862 11.00000 0.01049 0.01171 =
0.01682 0.00198 0.00052 0.00194
C36 1 0.792973 0.326755 0.503510 11.00000 0.01611 0.01604 =
0.01748 0.00234 0.00213 -0.00023
AFIX 43
H36 2 0.832855 0.333177 0.467377 11.00000 -1.20000
AFIX 0
C37 1 0.842743 0.351509 0.568580 11.00000 0.01708 0.01852 =
0.02393 0.00095 -0.00257 -0.00302
AFIX 43
H37 2 0.915950 0.375459 0.576550 11.00000 -1.20000
AFIX 0
C38 1 0.787538 0.341893 0.622037 11.00000 0.02525 0.02194 =
0.01725 -0.00283 -0.00246 -0.00119
AFIX 43
H38 2 0.822525 0.359203 0.666499 11.00000 -1.20000
AFIX 0
C39 1 0.680307 0.306725 0.610703 11.00000 0.02905 0.02529 =
0.01990 -0.00108 0.00978 -0.00129
AFIX 43
H39 2 0.642756 0.299369 0.647592 11.00000 -1.20000
AFIX 0
C40 1 0.628659 0.282501 0.545224 11.00000 0.01750 0.01975 =
0.02125 -0.00165 0.00604 -0.00238
AFIX 43
H40 2 0.554816 0.258993 0.537267 11.00000 -1.20000
AFIX 0
C41 1 0.729950 0.250419 0.361756 11.00000 0.00947 0.02044 =
0.01596 -0.00066 0.00125 0.00380
C42 1 0.792471 0.297712 0.340812 11.00000 0.01199 0.02281 =
0.01810 0.00117 0.00192 0.00126
AFIX 43
H42 2 0.769762 0.336919 0.348982 11.00000 -1.20000
AFIX 0
C43 1 0.887782 0.288031 0.308069 11.00000 0.01464 0.03804 =
0.02146 0.00244 0.00509 -0.00147
AFIX 43
H43 2 0.930454 0.320420 0.294518 11.00000 -1.20000
AFIX 0
C44 1 0.920010 0.230341 0.295354 11.00000 0.01945 0.04787 =
0.02194 0.00162 0.01090 0.00770
AFIX 43
H44 2 0.985091 0.223345 0.273295 11.00000 -1.20000
AFIX 0
C45 1 0.857847 0.184066 0.314673 11.00000 0.02552 0.03345 =
0.02443 -0.00254 0.00904 0.01191
AFIX 43
H45 2 0.879491 0.144950 0.305401 11.00000 -1.20000
AFIX 0
C46 1 0.762591 0.193393 0.347975 11.00000 0.01885 0.02167 =
0.02097 -0.00248 0.00526 0.00282
AFIX 43
H46 2 0.720254 0.160713 0.361155 11.00000 -1.20000
AFIX 0
C47 1 0.552556 0.192035 0.421448 11.00000 0.02001 0.01119 =
0.01766 0.00157 0.00864 -0.00063
C48 1 0.636609 0.155232 0.467400 11.00000 0.01983 0.01271 =
0.02254 -0.00280 0.00311 0.00082
AFIX 43
H48 2 0.718291 0.169394 0.490556 11.00000 -1.20000
AFIX 0
C49 1 0.603240 0.098506 0.479878 11.00000 0.03006 0.01327 =
0.01931 0.00162 0.00462 0.00679
AFIX 43
H49 2 0.662142 0.073721 0.510871 11.00000 -1.20000
AFIX 0
C50 1 0.483489 0.077689 0.447092 11.00000 0.03805 0.01139 =
0.02721 0.00455 0.00961 -0.00282
AFIX 43
H50 2 0.459654 0.038897 0.456216 11.00000 -1.20000
AFIX 0
C51 1 0.399030 0.113679 0.401080 11.00000 0.02321 0.02217 =
0.03392 0.00100 0.00317 -0.00643
AFIX 43
H51 2 0.317266 0.099475 0.378160 11.00000 -1.20000
AFIX 0
C52 1 0.433652 0.170504 0.388385 11.00000 0.01720 0.01805 =
0.02662 0.00522 0.00288 0.00074
AFIX 43
H52 2 0.375228 0.194973 0.356663 11.00000 -1.20000
AFIX 0
part 1 10.85
same cl1a > c53a
CL1 8 -0.059196 0.079141 0.455536 10.85000 0.07328 0.04550 =
0.05966 0.00461 0.02683 0.01596
CL2 8 0.167280 0.024514 0.440229 10.85000 0.06096 0.11582 =
0.36323 0.15441 0.10752 0.04736
C53 1 0.005343 0.030904 0.406676 10.85000 0.07277 0.07231 =
0.07451 0.01190 0.03329 0.02574
AFIX 23
H53A 2 -0.033893 -0.008405 0.406124 10.85000 -1.20000
H53B 2 -0.013793 0.045234 0.357974 10.85000 -1.20000
AFIX 0
part 2 10.15
same cl1 > c53
CL1A 8 -0.094959 0.045467 0.404442 10.15000 0.19855 0.20947 =
0.25804 -0.05283 -0.00140 0.01743
CL2A 8 0.133000 0.002708 0.485519 10.15000 0.28342 0.21004 =
0.20970 0.05928 0.00848 0.06483
C53A 1 0.066042 0.061633 0.429727 10.15000 0.17624 0.10990 =
0.12646 -0.02634 0.02943 0.04532
AFIX 23
H53C 2 0.082052 0.099769 0.454716 10.15000 -1.20000
H53D 2 0.100682 0.063273 0.388767 10.15000 -1.20000
AFIX 0
part 1 21
same b1a > f4a
B1 3 0.884272 0.583570 0.250810 21.00000 0.03213 0.02492 =
0.02797 0.01821 -0.00188 -0.00936
F1 6 0.828052 0.539398 0.204637 21.00000 0.03504 0.03401 =
0.06386 0.01617 -0.01352 -0.01607
F2 6 0.844711 0.577424 0.310757 21.00000 0.07349 0.04437 =
0.07556 0.02453 0.04647 0.02610
F3 6 0.849005 0.639011 0.220556 21.00000 0.02569 0.01962 =
0.05956 0.02136 -0.00399 0.00047
F4 6 1.015244 0.579164 0.267111 21.00000 0.02288 0.02835 =
0.05843 0.01528 -0.01152 -0.01331
part 2 -21
same b1 > f4
B1A 3 0.881173 0.596047 0.267837 -21.00000 0.01639 0.01952 =
0.03912 0.00235 -0.00320 -0.00591
F1A 6 0.791327 0.553823 0.238920 -21.00000 0.05837 0.03762 =
0.05048 0.01133 -0.00960 -0.03761
F2A 6 0.886540 0.599866 0.338262 -21.00000 0.03489 0.03347 =
0.04344 0.00167 -0.00059 0.00279
F3A 6 0.845056 0.650022 0.235132 -21.00000 0.03331 0.02244 =
0.05962 0.01053 0.00469 -0.00294
F4A 6 0.997227 0.579281 0.258623 -21.00000 0.03037 0.04477 =
0.05423 0.01814 0.01380 0.00749
HKLF 4
REM jps2254_a.res in P2(1)/c
REM wR2 = 0.0970, GooF = S = 1.133, Restrained GooF = 1.136 for all data
REM R1 = 0.0362 for 8941 Fo > 4sig(Fo) and 0.0363 for all 8949 data
REM 701 parameters refined using 99 restraints
END
WGHT 0.0538 12.8211
REM Instructions for potential hydrogen bonds
HTAB C4 F2
HTAB C4 F1A
HTAB C7 F1
HTAB C7 F1A
EQIV $1 -x+1, y-1/2, -z+1/2
HTAB C14 F2A_$1
EQIV $2 x-1, y, z
HTAB C28 F4_$2
HTAB C28 F4A_$2
HTAB C53 F4_$1
REM Highest difference peak 2.988, deepest hole -2.130, 1-sigma level 0.146
Q1 1 0.4605 0.3300 0.3908 11.00000 0.05 2.99
Q2 1 0.4365 0.3297 0.3043 11.00000 0.05 2.67
Q3 1 0.4761 0.2964 0.3429 11.00000 0.05 1.20
Q4 1 0.4074 0.2970 0.3509 11.00000 0.05 1.18
Q5 1 0.3865 0.3537 0.3436 11.00000 0.05 1.12
Q6 1 0.4825 0.3631 0.3433 11.00000 0.05 1.00
Q7 1 0.1444 0.0176 0.4128 11.00000 0.05 0.80
Q8 1 0.1879 0.0949 0.5082 11.00000 0.05 0.80
Q9 1 0.0554 0.0687 0.4094 11.00000 0.05 0.73
Q10 1 0.4913 0.3668 0.4006 11.00000 0.05 0.68
Q11 1 0.0532 0.1199 0.4855 11.00000 0.05 0.67
Q12 1 0.4809 0.3799 0.3935 11.00000 0.05 0.65
Q13 1 0.6120 0.2765 0.4415 11.00000 0.05 0.56
Q14 1 0.7231 0.3312 0.6114 11.00000 0.05 0.56
Q15 1 0.5428 0.3272 0.3536 11.00000 0.05 0.55
Q16 1 0.5522 0.3518 0.6533 11.00000 0.05 0.54
Q17 1 0.7768 0.2782 0.3675 11.00000 0.05 0.54
Q18 1 0.3679 0.1769 0.1376 11.00000 0.05 0.52
Q19 1 0.1874 0.0474 0.4776 11.00000 0.05 0.50
Q20 1 0.5794 0.2282 0.4108 11.00000 0.05 0.50
;
_shelx_res_checksum 25481
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12 -9 -10 4947.25 314.833 17
12 -9 -9 12984.6 516.918 14
12 -9 -9 13190.9 778.753 16
12 9 -9 12738.1 518.443 26
12 -9 -9 9761.82 668.578 24
12 -9 -9 8997.11 661.124 25
12 -9 -9 13812.0 515.424 17
12 -9 -8 1040.76 233.770 16
12 -9 -8 988.397 149.784 14
12 9 -8 751.155 131.606 26
12 -9 -8 830.557 215.005 24
12 -9 -8 766.852 211.424 25
12 -9 -8 662.894 219.910 21
12 -9 -8 1192.03 156.069 17
12 -9 -7 85060.1 1377.64 14
12 -9 -7 81619.1 1938.25 16
12 -9 -7 83890.2 1923.33 24
12 -9 -7 90091.9 2040.88 25
12 -9 -7 77114.8 2093.78 21
12 -9 -6 6676.73 392.158 14
12 -9 -6 6439.05 536.781 16
12 -9 -6 6048.29 504.655 24
12 -9 -6 5897.95 510.388 25
12 -9 -6 5390.55 577.607 21
12 -9 -6 6029.17 343.768 17
12 -9 -5 33987.4 879.982 14
12 -9 -5 31748.3 1193.51 16
12 -9 -5 28155.3 1040.64 24
12 -9 -5 27496.3 1051.21 25
12 -9 -5 26540.4 1243.95 21
12 -9 -4 263.097 127.321 16
-12 9 4 193.880 70.4557 10
12 -9 -4 312.491 118.677 24
12 -9 -4 354.483 137.175 25
12 -9 -4 336.591 161.845 21
12 -9 -3 22617.6 926.497 16
-12 9 3 22723.3 706.827 10
12 -9 -3 19821.4 796.250 24
12 -9 -3 21295.1 840.126 25
12 -9 -3 21502.4 1063.02 21
12 -9 -2 5941.49 432.533 16
-12 9 2 5728.19 348.245 10
12 -9 -2 5387.24 395.867 24
12 -9 -2 5218.60 395.423 25
12 -9 -2 5597.12 516.237 21
12 -9 -1 36786.6 1014.96 16
-12 9 1 34320.2 819.901 10
12 -9 -1 35378.3 933.405 24
12 -9 -1 33647.1 1187.50 21
12 -9 0 623.689 173.299 21
12 -9 1 733.328 156.865 21
12 -10 -11 519.166 101.510 17
12 -10 -10 7793.34 377.366 17
12 -10 -9 89713.4 1319.00 14
12 -10 -9 89606.8 1956.13 16
12 -10 -8 5595.09 344.099 14
12 -10 -8 4727.43 461.300 16
12 -10 -8 4840.84 442.934 24
12 -10 -8 4499.46 437.975 25
12 -10 -8 3656.65 445.581 21
12 -10 -8 6000.30 336.305 17
12 -10 -7 18110.5 622.294 14
12 -10 -7 17486.7 884.303 16
12 -10 -7 14329.9 730.657 24
12 -10 -7 15968.1 795.961 25
12 -10 -7 14702.4 907.654 21
12 -10 -7 19542.6 604.719 17
12 -10 -6 878.265 203.911 16
12 -10 -6 825.471 137.290 14
-12 10 6 748.539 129.783 10
12 -10 -6 660.195 166.637 24
12 -10 -6 642.520 160.804 25
12 -10 -6 525.304 187.795 21
-12 10 5 31338.1 843.655 10
12 -10 -5 34477.0 864.256 14
12 -10 -5 31578.5 1127.94 16
12 -10 -5 32502.7 1022.49 24
12 -10 -5 29714.8 1276.11 21
12 -10 -4 731.453 177.361 16
-12 10 4 594.052 119.214 10
12 -10 -4 396.054 123.962 24
12 -10 -4 506.596 139.147 25
12 -10 -4 677.686 202.290 21
-12 10 3 31969.5 833.647 10
12 -10 -3 32703.0 1050.09 16
12 -10 -3 31033.3 1232.53 21
-12 10 2 2250.31 214.795 10
12 -10 -2 2079.59 254.968 16
12 -10 -2 2374.70 336.119 21
-12 10 1 3748.57 271.025 10
12 -10 -1 4095.73 401.305 21
12 -10 0 3513.86 345.014 21
-12 11 9 524.700 103.647 10
12 -11 -9 588.388 105.024 17
-12 11 8 14066.8 542.123 10
12 -11 -8 14172.0 526.724 14
12 -11 -8 14210.4 506.406 17
-12 11 7 49483.8 1025.87 10
12 -11 -7 48061.0 977.172 14
12 -11 -7 51252.0 1473.82 16
-12 11 6 8259.74 420.843 10
12 -11 -6 8905.32 427.025 14
12 -11 -6 8520.03 594.365 16
12 -11 -6 7067.53 625.113 21
-12 11 5 17029.8 612.635 10
12 -11 -5 18339.6 605.283 14
12 -11 -5 18328.6 838.263 16
-12 11 4 2508.98 235.464 10
12 -11 -4 2466.61 299.585 16
12 -11 -4 2151.94 339.351 21
-12 11 3 13823.9 534.153 10
12 -11 -3 15528.9 844.453 21
-12 11 2 17841.1 600.383 10
12 -11 -2 17760.2 847.333 21
12 -12 -6 420.419 95.2222 14
-12 12 6 356.317 92.6570 10
-12 12 5 2011.94 205.811 10
-12 12 4 39247.7 892.550 10
13 0 -11 64.4938 76.0973 24
13 0 -11 88.0977 100.774 25
13 0 -10 13528.1 738.395 24
13 0 -10 13252.1 750.100 25
13 0 -9 119.358 60.8146 26
13 0 -9 92.5277 98.7489 24
13 0 -9 52.5178 91.0957 25
13 0 -8 42690.3 1328.62 24
13 0 -8 44832.1 1395.41 25
13 0 -7 48.9388 72.8166 24
13 0 -7 28.7901 69.6878 25
13 0 -6 45534.9 1341.14 24
13 0 -6 42042.8 1319.03 25
13 0 -5 109.605 75.9498 24
13 0 -5 101.502 89.8393 25
13 0 -4 44936.6 1222.70 24
13 0 -4 47720.8 1290.18 25
13 0 -3 198.325 100.274 24
13 0 -3 152.890 86.2168 25
13 0 -2 27557.6 869.603 24
13 0 -2 27583.4 881.335 25
13 1 -11 29564.6 783.312 26
13 -1 -11 31846.7 807.266 26
13 -1 -11 22541.0 957.679 24
13 -1 -11 21964.8 974.648 25
13 1 -10 12393.9 509.871 26
13 -1 -10 10199.1 679.771 24
13 1 -10 10685.9 651.513 24
13 -1 -10 10173.2 691.394 25
13 1 -10 10750.7 672.930 25
13 1 -9 1245.36 164.584 26
13 -1 -9 970.514 150.639 26
13 -1 -9 704.749 182.442 24
13 1 -9 835.539 203.332 24
13 -1 -9 726.989 195.311 25
13 1 -9 874.633 208.072 25
13 1 -8 1030.56 152.021 26
13 -1 -8 779.914 199.585 24
13 1 -8 922.096 199.687 24
13 -1 -8 896.813 213.872 25
13 1 -8 1002.40 218.565 25
13 -1 -7 13835.7 773.052 24
13 1 -7 13496.2 723.302 24
13 -1 -7 12359.0 743.963 25
13 1 -7 13312.9 738.200 25
13 1 -6 37814.4 1162.80 24
13 -1 -6 40461.6 1304.58 25
13 1 -6 39286.8 1217.39 25
13 -1 -5 12042.8 672.902 24
13 1 -5 11882.4 628.163 24
13 -1 -5 13278.6 721.606 25
13 1 -5 12937.6 669.817 25
13 -1 -4 25181.1 928.149 24
13 1 -4 23288.7 844.101 24
13 -1 -4 24656.0 940.274 25
13 -1 -3 527.527 134.010 24
13 1 -3 481.297 126.947 24
13 -1 -3 509.316 136.421 25
13 1 -3 341.032 106.843 25
13 -1 -2 43769.5 1089.68 24
13 1 -2 45328.1 1048.29 24
13 -1 -2 41390.6 1079.20 25
13 1 -2 40470.2 1011.52 25
13 2 -11 690.081 120.976 26
13 -2 -11 796.585 130.579 26
13 -2 -11 697.952 179.385 24
13 -2 -11 680.854 191.445 25
13 2 -10 423.873 99.8195 26
13 -2 -10 539.419 183.763 24
13 -2 -10 468.329 166.583 25
13 -2 -9 56957.7 1567.57 24
13 2 -9 58476.0 1459.28 24
13 -2 -9 58277.6 1635.06 25
13 2 -9 60172.4 1519.19 25
13 -2 -8 11270.0 687.005 24
13 2 -8 11042.2 629.127 24
13 -2 -8 12473.8 742.966 25
13 2 -8 10025.2 617.748 25
13 2 -7 29891.9 773.411 26
13 -2 -7 27286.7 1081.33 24
13 2 -7 29034.6 1027.55 24
13 -2 -7 25183.7 1061.67 25
13 2 -7 26024.7 995.452 25
13 -2 -6 1098.88 221.082 24
13 2 -6 1154.71 212.969 24
13 -2 -6 1129.58 228.240 25
13 2 -6 1244.44 223.981 25
13 -2 -5 2677.72 318.352 24
13 2 -5 2862.92 310.311 24
13 -2 -5 3204.34 358.303 25
13 2 -5 3189.26 331.955 25
13 -2 -4 1845.62 254.614 24
13 2 -4 1579.55 222.702 24
13 -2 -4 1903.36 267.130 25
13 2 -4 1630.20 228.951 25
13 -2 -3 46359.5 1191.11 24
13 2 -3 43149.6 1068.64 24
13 2 -3 46789.5 1130.08 25
13 -2 -2 17137.4 678.002 24
13 -2 -2 16770.7 684.663 25
13 -3 -11 32508.5 1152.11 24
13 -3 -11 28989.5 1122.78 25
13 3 -10 1272.37 162.148 26
13 3 -9 6883.19 367.638 26
13 3 -8 341.034 89.7312 26
13 3 -7 37135.1 833.530 26
13 3 -7 34138.1 1054.62 24
13 3 -7 33928.5 1066.42 25
13 3 -6 177.425 94.3097 24
13 3 -6 227.295 108.817 25
13 3 -5 55263.0 1241.23 24
13 3 -5 52345.9 1230.19 25
13 -3 -3 541.948 138.638 24
13 -3 -3 448.382 132.753 25
13 -3 -2 2025.84 238.852 24
13 -3 -2 1900.51 235.220 25
13 -4 -10 13881.6 743.298 24
13 -4 -10 14977.9 795.921 25
13 4 -9 32446.3 771.764 26
13 -4 -9 30070.8 1123.67 24
13 -4 -9 30331.8 1158.14 25
13 -4 -8 29525.9 1092.37 24
13 -4 -8 30932.6 1148.77 25
13 -4 -7 34594.5 1149.72 24
13 -4 -7 33369.3 1155.83 25
13 -4 -6 785.365 188.606 24
13 -4 -6 722.777 183.649 25
13 -4 -5 838.558 181.630 24
13 -4 -5 730.373 176.617 25
13 -4 -4 14925.9 698.195 24
13 -4 -4 15826.1 737.915 25
13 -4 -3 41503.3 1106.64 24
13 -4 -3 45050.1 1173.82 25
13 -4 -2 6258.75 389.072 24
13 -4 -2 6146.65 390.059 25
13 -5 -9 4371.32 415.354 24
13 -5 -9 4628.60 438.433 25
13 -5 -8 8715.93 584.225 24
13 -5 -8 8007.02 577.914 25
13 -5 -7 20403.0 867.227 24
13 -5 -7 22714.4 941.559 25
13 -5 -6 42061.3 1204.80 24
13 -5 -6 38805.6 1185.15 25
13 -5 -5 15413.6 702.567 24
13 -5 -5 12428.2 643.285 25
13 -5 -4 3520.71 325.356 24
13 -5 -4 3854.05 346.177 25
13 -6 -7 1136.41 206.310 24
13 -6 -7 1080.46 216.357 25
13 -6 -6 3060.54 321.705 24
13 -6 -6 3053.13 328.124 25
0 0 0 0.00 0.00 0
TITL jps2254 in P2(1)/c
REM P2(1)/c (#14 in standard setting)
CELL 1.54184 11.021869 22.690443 19.909583 90.0000 105.6423 90.0000
ZERR 4.00 0.000052 0.000097 0.000086 0.0000 0.0005 0.0000
LATT 1
SYMM -x, y+1/2,-z+1/2
SFAC C H B N O F P Ir
UNIT 208.00 180.00 4.00 12.00 8.00 16.00 8.00 4.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum 57699
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.44643(2) 0.32984(2) 0.34637(2) 0.01032(8) Uani 1 1 d . . . . .
H1A H 0.376(4) 0.310(2) 0.397(2) 0.019(10) Uiso 1 1 d . . . . .
H1C H 0.393(4) 0.281(2) 0.309(2) 0.025(12) Uiso 1 1 d . . . . .
P1 P 0.26393(8) 0.38295(4) 0.29817(4) 0.01220(17) Uani 1 1 d . . . . .
P2 P 0.60345(7) 0.26572(4) 0.40324(4) 0.01145(17) Uani 1 1 d . . . . .
O1 O 0.4908(3) 0.40130(14) 0.49136(15) 0.0295(7) Uani 1 1 d . . . . .
H1 H 0.454(6) 0.373(3) 0.476(3) 0.06(2) Uiso 1 1 d . . . . .
O2 O 0.2025(3) 0.24366(16) 0.02495(17) 0.0440(9) Uani 1 1 d . . . . .
N1 N 0.5517(3) 0.40678(13) 0.39073(16) 0.0167(6) Uani 1 1 d . . . . .
N2 N 0.5295(3) 0.35941(13) 0.26424(15) 0.0158(6) Uani 1 1 d . . . . .
N3 N 0.3545(3) 0.28710(16) 0.11303(17) 0.0260(7) Uani 1 1 d . . . . .
C1 C 0.5588(4) 0.42764(17) 0.4542(2) 0.0243(8) Uani 1 1 d . . . . .
C2 C 0.6332(4) 0.4763(2) 0.4816(2) 0.0350(11) Uani 1 1 d . . . . .
H2 H 0.639702 0.489613 0.527688 0.042 Uiso 1 1 calc R U . . .
C3 C 0.6968(4) 0.5044(2) 0.4404(3) 0.0386(12) Uani 1 1 d . . . . .
H3 H 0.747411 0.537831 0.457871 0.046 Uiso 1 1 calc R U . . .
C4 C 0.6878(4) 0.48439(17) 0.3737(3) 0.0306(10) Uani 1 1 d . . . . .
H4 H 0.730783 0.504066 0.344801 0.037 Uiso 1 1 calc R U . . .
C5 C 0.6146(3) 0.43494(16) 0.3498(2) 0.0211(8) Uani 1 1 d . . . . .
C6 C 0.5998(3) 0.40974(16) 0.2805(2) 0.0202(8) Uani 1 1 d . . . . .
C7 C 0.6544(4) 0.4367(2) 0.2329(3) 0.0320(10) Uani 1 1 d . . . . .
H7 H 0.703551 0.471344 0.245679 0.038 Uiso 1 1 calc R U . . .
C8 C 0.6369(5) 0.4130(2) 0.1676(3) 0.0402(11) Uani 1 1 d . . . . .
H8 H 0.673765 0.431064 0.134823 0.048 Uiso 1 1 calc R U . . .
C9 C 0.5657(4) 0.3631(2) 0.1503(2) 0.0348(11) Uani 1 1 d . . . . .
H9 H 0.551659 0.346687 0.105003 0.042 Uiso 1 1 calc R U . . .
C10 C 0.5136(4) 0.33629(17) 0.1995(2) 0.0229(8) Uani 1 1 d . . . . .
C11 C 0.4388(3) 0.28174(17) 0.17670(19) 0.0204(8) Uani 1 1 d . . . . .
C12 C 0.4581(4) 0.22936(17) 0.2132(2) 0.0222(8) Uani 1 1 d . . . . .
H12 H 0.520022 0.226562 0.256744 0.027 Uiso 1 1 calc R U . . .
C13 C 0.3849(4) 0.18054(19) 0.1850(2) 0.0296(9) Uani 1 1 d . . . . .
H13 H 0.394577 0.144344 0.209839 0.035 Uiso 1 1 calc R U . . .
C14 C 0.2993(4) 0.1853(2) 0.1212(2) 0.0320(10) Uani 1 1 d . . . . .
H14 H 0.248705 0.152766 0.100558 0.038 Uiso 1 1 calc R U . . .
C15 C 0.2888(4) 0.2401(2) 0.0874(2) 0.0308(9) Uani 1 1 d . . . . .
C16 C 0.1793(6) 0.3004(3) -0.0072(3) 0.0544(15) Uani 1 1 d . . . . .
H16A H 0.148939 0.327262 0.023306 0.082 Uiso 1 1 calc R U . . .
H16B H 0.115407 0.296923 -0.052027 0.082 Uiso 1 1 calc R U . . .
H16C H 0.257471 0.315899 -0.014769 0.082 Uiso 1 1 calc R U . . .
C17 C 0.1426(3) 0.34981(17) 0.22681(18) 0.0169(7) Uani 1 1 d . . . . .
C18 C 0.1454(3) 0.29042(17) 0.2099(2) 0.0200(8) Uani 1 1 d . . . . .
H18 H 0.212665 0.266298 0.235234 0.024 Uiso 1 1 calc R U . . .
C19 C 0.0506(3) 0.2660(2) 0.1563(2) 0.0248(9) Uani 1 1 d . . . . .
H19 H 0.053435 0.225380 0.145268 0.030 Uiso 1 1 calc R U . . .
C20 C -0.0483(4) 0.3010(2) 0.1189(2) 0.0290(9) Uani 1 1 d . . . . .
H20 H -0.113168 0.284409 0.082345 0.035 Uiso 1 1 calc R U . . .
C21 C -0.0517(4) 0.3601(2) 0.1354(2) 0.0294(9) Uani 1 1 d . . . . .
H21 H -0.118707 0.384130 0.109483 0.035 Uiso 1 1 calc R U . . .
C22 C 0.0417(4) 0.38463(18) 0.1892(2) 0.0244(8) Uani 1 1 d . . . . .
H22 H 0.037350 0.425075 0.200677 0.029 Uiso 1 1 calc R U . . .
C23 C 0.1710(3) 0.40509(15) 0.35780(18) 0.0137(7) Uani 1 1 d . . . . .
C24 C 0.1584(3) 0.36549(16) 0.40925(18) 0.0161(7) Uani 1 1 d . . . . .
H24 H 0.204470 0.329584 0.415771 0.019 Uiso 1 1 calc R U . . .
C25 C 0.0786(3) 0.37837(16) 0.45116(18) 0.0174(7) Uani 1 1 d . . . . .
H25 H 0.069797 0.351043 0.485690 0.021 Uiso 1 1 calc R U . . .
C26 C 0.0125(3) 0.43081(17) 0.4424(2) 0.0202(7) Uani 1 1 d . . . . .
H26 H -0.041020 0.439687 0.471325 0.024 Uiso 1 1 calc R U . . .
C27 C 0.0242(4) 0.47063(17) 0.3914(2) 0.0234(8) Uani 1 1 d . . . . .
H27 H -0.021374 0.506667 0.385529 0.028 Uiso 1 1 calc R U . . .
C28 C 0.1024(3) 0.45769(16) 0.3492(2) 0.0198(7) Uani 1 1 d . . . . .
H28 H 0.109286 0.484824 0.314049 0.024 Uiso 1 1 calc R U . . .
C29 C 0.3010(3) 0.45116(15) 0.25964(19) 0.0165(7) Uani 1 1 d . . . . .
C30 C 0.3046(4) 0.45163(18) 0.1900(2) 0.0237(8) Uani 1 1 d . . . . .
H30 H 0.275692 0.418388 0.161096 0.028 Uiso 1 1 calc R U . . .
C31 C 0.3502(4) 0.50057(19) 0.1632(2) 0.0301(9) Uani 1 1 d . . . . .
H31 H 0.351696 0.500765 0.115732 0.036 Uiso 1 1 calc R U . . .
C32 C 0.3935(4) 0.54918(18) 0.2045(3) 0.0319(10) Uani 1 1 d . . . . .
H32 H 0.426683 0.582123 0.185946 0.038 Uiso 1 1 calc R U . . .
C33 C 0.3883(4) 0.54953(18) 0.2735(2) 0.0285(9) Uani 1 1 d . . . . .
H33 H 0.415559 0.583252 0.301826 0.034 Uiso 1 1 calc R U . . .
C34 C 0.3431(3) 0.50055(17) 0.3009(2) 0.0215(8) Uani 1 1 d . . . . .
H34 H 0.340977 0.500707 0.348320 0.026 Uiso 1 1 calc R U . . .
C35 C 0.6842(3) 0.29235(15) 0.49086(18) 0.0136(6) Uani 1 1 d . . . . .
C36 C 0.7930(4) 0.32676(15) 0.5035(2) 0.0170(7) Uani 1 1 d . . . . .
H36 H 0.832855 0.333177 0.467377 0.020 Uiso 1 1 calc R U . . .
C37 C 0.8427(4) 0.35151(17) 0.5686(2) 0.0214(8) Uani 1 1 d . . . . .
H37 H 0.915950 0.375459 0.576550 0.026 Uiso 1 1 calc R U . . .
C38 C 0.7875(4) 0.34189(18) 0.6220(2) 0.0231(8) Uani 1 1 d . . . . .
H38 H 0.822525 0.359203 0.666499 0.028 Uiso 1 1 calc R U . . .
C39 C 0.6803(4) 0.30673(18) 0.6107(2) 0.0241(8) Uani 1 1 d . . . . .
H39 H 0.642756 0.299369 0.647592 0.029 Uiso 1 1 calc R U . . .
C40 C 0.6287(3) 0.28250(16) 0.54522(19) 0.0193(7) Uani 1 1 d . . . . .
H40 H 0.554816 0.258993 0.537267 0.023 Uiso 1 1 calc R U . . .
C41 C 0.7299(3) 0.25042(16) 0.36176(18) 0.0157(7) Uani 1 1 d . . . . .
C42 C 0.7925(3) 0.29771(17) 0.34081(18) 0.0180(7) Uani 1 1 d . . . . .
H42 H 0.769762 0.336919 0.348982 0.022 Uiso 1 1 calc R U . . .
C43 C 0.8878(4) 0.2880(2) 0.3081(2) 0.0247(8) Uani 1 1 d . . . . .
H43 H 0.930454 0.320420 0.294518 0.030 Uiso 1 1 calc R U . . .
C44 C 0.9200(4) 0.2303(2) 0.2954(2) 0.0287(9) Uani 1 1 d . . . . .
H44 H 0.985091 0.223345 0.273295 0.034 Uiso 1 1 calc R U . . .
C45 C 0.8578(4) 0.1841(2) 0.3147(2) 0.0274(9) Uani 1 1 d . . . . .
H45 H 0.879491 0.144950 0.305401 0.033 Uiso 1 1 calc R U . . .
C46 C 0.7626(4) 0.19339(17) 0.34797(19) 0.0205(7) Uani 1 1 d . . . . .
H46 H 0.720254 0.160713 0.361155 0.025 Uiso 1 1 calc R U . . .
C47 C 0.5526(3) 0.19203(15) 0.42145(18) 0.0156(7) Uani 1 1 d . . . . .
C48 C 0.6366(4) 0.15523(17) 0.4674(2) 0.0189(7) Uani 1 1 d . . . . .
H48 H 0.718291 0.169394 0.490556 0.023 Uiso 1 1 calc R U . . .
C49 C 0.6032(4) 0.09851(16) 0.47988(19) 0.0213(8) Uani 1 1 d . . . . .
H49 H 0.662142 0.073721 0.510871 0.026 Uiso 1 1 calc R U . . .
C50 C 0.4835(4) 0.07769(17) 0.4471(2) 0.0254(8) Uani 1 1 d . . . . .
H50 H 0.459654 0.038897 0.456216 0.030 Uiso 1 1 calc R U . . .
C51 C 0.3990(4) 0.11368(18) 0.4011(2) 0.0273(9) Uani 1 1 d . . . . .
H51 H 0.317266 0.099475 0.378160 0.033 Uiso 1 1 calc R U . . .
C52 C 0.4337(4) 0.17050(15) 0.3884(2) 0.0212(8) Uani 1 1 d . . . . .
H52 H 0.375228 0.194973 0.356663 0.025 Uiso 1 1 calc R U . . .
Cl1 Cl -0.05920(19) 0.07914(8) 0.45554(10) 0.0578(4) Uani 0.85 1 d D U P A 1
Cl2 Cl 0.1673(2) 0.02451(15) 0.4402(3) 0.170(2) Uani 0.85 1 d D U P A 1
C53 C 0.0053(9) 0.0309(4) 0.4067(5) 0.071(2) Uani 0.85 1 d D U P A 1
H53A H -0.033893 -0.008405 0.406124 0.085 Uiso 0.85 1 calc R U P A 1
H53B H -0.013793 0.045234 0.357974 0.085 Uiso 0.85 1 calc R U P A 1
Cl1A Cl -0.095(4) 0.0455(18) 0.404(2) 0.234(14) Uani 0.15 1 d D U P B 2
Cl2A Cl 0.133(4) 0.0027(19) 0.486(2) 0.246(16) Uani 0.15 1 d D U P B 2
C53A C 0.066(4) 0.062(2) 0.430(4) 0.140(14) Uani 0.15 1 d D U P B 2
H53C H 0.082052 0.099769 0.454716 0.168 Uiso 0.15 1 calc R U P B 2
H53D H 0.100682 0.063273 0.388767 0.168 Uiso 0.15 1 calc R U P B 2
B1 B 0.884(2) 0.5836(9) 0.2508(12) 0.030(7) Uani 0.38(3) 1 d D . P C 1
F1 F 0.8281(11) 0.5394(5) 0.2046(11) 0.050(5) Uani 0.38(3) 1 d D . P C 1
F2 F 0.845(2) 0.5774(8) 0.3108(12) 0.059(6) Uani 0.38(3) 1 d D . P C 1
F3 F 0.849(3) 0.6390(9) 0.2206(14) 0.038(5) Uani 0.38(3) 1 d D . P C 1
F4 F 1.0152(18) 0.5792(12) 0.2671(16) 0.041(6) Uani 0.38(3) 1 d D . P C 1
B1A B 0.8812(12) 0.5960(7) 0.2678(8) 0.027(3) Uani 0.62(3) 1 d D . P C 2
F1A F 0.7913(9) 0.5538(4) 0.2389(5) 0.054(3) Uani 0.62(3) 1 d D . P C 2
F2A F 0.8865(6) 0.5999(4) 0.3383(4) 0.0394(18) Uani 0.62(3) 1 d D . P C 2
F3A F 0.845(2) 0.6500(6) 0.2351(9) 0.040(3) Uani 0.62(3) 1 d D . P C 2
F4A F 0.9972(14) 0.5793(8) 0.2586(10) 0.043(4) Uani 0.62(3) 1 d D . P C 2
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 0.00783(10) 0.00896(11) 0.01369(11) 0.00003(4) 0.00209(6) 0.00008(4)
P1 0.0100(4) 0.0103(4) 0.0157(4) 0.0019(3) 0.0025(3) 0.0011(3)
P2 0.0086(4) 0.0102(4) 0.0153(4) 0.0002(3) 0.0027(3) 0.0009(3)
O1 0.0417(18) 0.0224(15) 0.0226(14) -0.0058(12) 0.0053(13) 0.0115(13)
O2 0.048(2) 0.047(2) 0.0255(16) -0.0092(14) -0.0092(14) 0.0086(16)
N1 0.0129(14) 0.0095(14) 0.0231(15) -0.0026(11) -0.0029(12) 0.0018(11)
N2 0.0111(14) 0.0156(15) 0.0196(14) 0.0019(11) 0.0021(11) 0.0024(11)
N3 0.0283(18) 0.0318(19) 0.0179(15) -0.0026(13) 0.0062(13) 0.0062(15)
C1 0.0204(19) 0.0205(19) 0.0263(19) -0.0050(16) -0.0036(15) 0.0094(15)
C2 0.025(2) 0.030(2) 0.038(2) -0.0195(19) -0.0129(18) 0.0114(18)
C3 0.019(2) 0.023(2) 0.062(3) -0.018(2) -0.009(2) 0.0005(17)
C4 0.0139(18) 0.0154(19) 0.057(3) -0.0033(18) 0.0012(18) -0.0027(15)
C5 0.0102(16) 0.0122(17) 0.037(2) 0.0013(15) -0.0005(15) 0.0013(13)
C6 0.0109(16) 0.0180(18) 0.032(2) 0.0067(15) 0.0065(15) 0.0013(14)
C7 0.024(2) 0.027(2) 0.049(3) 0.0123(19) 0.0151(19) -0.0043(17)
C8 0.043(3) 0.044(3) 0.043(3) 0.015(2) 0.026(2) -0.001(2)
C9 0.037(3) 0.047(3) 0.026(2) 0.0047(18) 0.0175(19) 0.003(2)
C10 0.021(2) 0.024(2) 0.023(2) 0.0043(15) 0.0063(16) 0.0047(15)
C11 0.0178(18) 0.028(2) 0.0169(17) -0.0062(14) 0.0066(14) 0.0046(15)
C12 0.0200(18) 0.0216(19) 0.0227(18) -0.0077(15) 0.0021(15) 0.0066(15)
C13 0.029(2) 0.0202(19) 0.038(2) -0.0063(17) 0.0048(19) 0.0081(17)
C14 0.031(2) 0.026(2) 0.033(2) -0.0146(18) -0.0015(18) 0.0031(18)
C15 0.031(2) 0.034(2) 0.024(2) -0.0123(17) 0.0010(17) 0.0068(18)
C16 0.058(4) 0.059(4) 0.033(3) 0.006(2) -0.010(2) 0.004(3)
C17 0.0126(16) 0.0197(18) 0.0174(17) 0.0013(14) 0.0026(13) -0.0026(14)
C18 0.0134(17) 0.0223(19) 0.0225(18) 0.0006(15) 0.0016(14) -0.0005(14)
C19 0.022(2) 0.022(2) 0.028(2) -0.0037(15) 0.0029(17) -0.0046(14)
C20 0.020(2) 0.034(2) 0.027(2) 0.0006(17) -0.0045(16) -0.0061(17)
C21 0.022(2) 0.032(2) 0.028(2) 0.0068(17) -0.0046(16) 0.0014(17)
C22 0.0195(19) 0.0216(19) 0.027(2) 0.0052(16) -0.0016(15) 0.0018(15)
C23 0.0077(15) 0.0141(16) 0.0193(17) -0.0015(13) 0.0035(13) 0.0000(12)
C24 0.0122(16) 0.0163(17) 0.0194(17) 0.0001(13) 0.0038(13) 0.0027(13)
C25 0.0123(16) 0.0219(18) 0.0181(17) 0.0005(14) 0.0041(13) -0.0019(14)
C26 0.0122(16) 0.0236(19) 0.0266(19) -0.0071(15) 0.0084(14) -0.0029(14)
C27 0.0168(18) 0.0154(18) 0.039(2) -0.0039(16) 0.0091(16) 0.0037(14)
C28 0.0155(17) 0.0151(17) 0.0288(19) 0.0039(14) 0.0060(15) 0.0010(14)
C29 0.0104(16) 0.0143(17) 0.0242(18) 0.0060(14) 0.0039(13) 0.0032(13)
C30 0.0232(19) 0.0220(19) 0.0242(19) 0.0087(15) 0.0035(15) 0.0015(15)
C31 0.032(2) 0.031(2) 0.030(2) 0.0124(18) 0.0126(18) 0.0016(18)
C32 0.031(2) 0.020(2) 0.048(3) 0.0176(18) 0.017(2) 0.0020(17)
C33 0.023(2) 0.0150(18) 0.049(3) 0.0023(17) 0.0108(18) 0.0020(15)
C34 0.0182(18) 0.0175(18) 0.029(2) 0.0017(15) 0.0079(15) 0.0027(14)
C35 0.0105(15) 0.0117(15) 0.0168(16) 0.0020(12) 0.0005(13) 0.0019(13)
C36 0.0161(18) 0.0160(18) 0.0175(18) 0.0023(13) 0.0021(15) -0.0002(13)
C37 0.0171(18) 0.0185(19) 0.0239(19) 0.0010(15) -0.0026(14) -0.0030(15)
C38 0.025(2) 0.0219(18) 0.0173(18) -0.0028(15) -0.0025(15) -0.0012(16)
C39 0.029(2) 0.025(2) 0.0199(18) -0.0011(15) 0.0098(16) -0.0013(17)
C40 0.0175(17) 0.0198(18) 0.0212(18) -0.0017(14) 0.0060(14) -0.0024(14)
C41 0.0095(15) 0.0204(18) 0.0160(16) -0.0007(13) 0.0012(13) 0.0038(13)
C42 0.0120(16) 0.0228(18) 0.0181(16) 0.0012(14) 0.0019(13) 0.0013(14)
C43 0.0146(18) 0.038(2) 0.0215(18) 0.0024(16) 0.0051(14) -0.0015(16)
C44 0.0195(19) 0.048(3) 0.0219(19) 0.0016(18) 0.0109(16) 0.0077(18)
C45 0.026(2) 0.033(2) 0.024(2) -0.0025(17) 0.0090(17) 0.0119(18)
C46 0.0188(18) 0.0217(19) 0.0210(18) -0.0025(15) 0.0053(14) 0.0028(15)
C47 0.0200(18) 0.0112(17) 0.0177(16) 0.0016(13) 0.0086(14) -0.0006(14)
C48 0.0198(19) 0.0127(16) 0.0225(18) -0.0028(15) 0.0031(15) 0.0008(15)
C49 0.030(2) 0.0133(17) 0.0193(17) 0.0016(14) 0.0046(15) 0.0068(15)
C50 0.038(2) 0.0114(18) 0.027(2) 0.0045(15) 0.0096(17) -0.0028(16)
C51 0.023(2) 0.022(2) 0.034(2) 0.0010(16) 0.0032(17) -0.0064(16)
C52 0.0172(19) 0.018(2) 0.027(2) 0.0052(14) 0.0029(16) 0.0007(13)
Cl1 0.0733(12) 0.0455(9) 0.0597(10) 0.0046(7) 0.0268(9) 0.0160(8)
Cl2 0.0610(14) 0.116(2) 0.363(6) 0.154(3) 0.108(3) 0.0474(15)
C53 0.073(5) 0.072(5) 0.075(5) 0.012(4) 0.033(4) 0.026(4)
Cl1A 0.20(2) 0.21(3) 0.26(3) -0.05(2) 0.00(2) 0.02(2)
Cl2A 0.28(3) 0.21(3) 0.21(3) 0.06(2) 0.01(3) 0.06(3)
C53A 0.18(2) 0.11(2) 0.13(3) -0.03(2) 0.03(2) 0.05(2)
B1 0.032(13) 0.025(12) 0.028(9) 0.018(8) -0.002(7) -0.009(8)
F1 0.035(5) 0.034(5) 0.064(10) 0.016(5) -0.014(5) -0.016(4)
F2 0.073(11) 0.044(8) 0.076(12) 0.025(8) 0.046(10) 0.026(8)
F3 0.026(6) 0.020(7) 0.060(11) 0.021(7) -0.004(7) 0.000(6)
F4 0.023(7) 0.028(8) 0.058(9) 0.015(6) -0.012(5) -0.013(5)
B1A 0.016(5) 0.020(5) 0.039(7) 0.002(5) -0.003(4) -0.006(4)
F1A 0.058(4) 0.038(3) 0.050(5) 0.011(3) -0.010(4) -0.038(3)
F2A 0.035(3) 0.033(4) 0.043(3) 0.002(3) -0.001(2) 0.003(2)
F3A 0.033(4) 0.022(4) 0.060(6) 0.011(4) 0.005(4) -0.003(4)
F4A 0.030(6) 0.045(6) 0.054(6) 0.018(5) 0.014(5) 0.007(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ir1 N2 76.65(12) . . ?
N1 Ir1 P2 93.44(8) . . ?
N2 Ir1 P2 98.65(8) . . ?
N1 Ir1 P1 93.43(8) . . ?
N2 Ir1 P1 91.30(8) . . ?
P2 Ir1 P1 168.99(3) . . ?
N1 Ir1 H1A 106.9(17) . . ?
N2 Ir1 H1A 173.7(17) . . ?
P2 Ir1 H1A 86.4(17) . . ?
P1 Ir1 H1A 83.4(17) . . ?
N1 Ir1 H1C 169(2) . . ?
N2 Ir1 H1C 92.8(19) . . ?
P2 Ir1 H1C 85.0(19) . . ?
P1 Ir1 H1C 89.8(19) . . ?
H1A Ir1 H1C 84(3) . . ?
C29 P1 C17 102.83(17) . . ?
C29 P1 C23 105.52(16) . . ?
C17 P1 C23 101.33(16) . . ?
C29 P1 Ir1 110.34(11) . . ?
C17 P1 Ir1 118.59(12) . . ?
C23 P1 Ir1 116.60(11) . . ?
C47 P2 C35 102.04(16) . . ?
C47 P2 C41 103.12(16) . . ?
C35 P2 C41 104.93(15) . . ?
C47 P2 Ir1 116.31(12) . . ?
C35 P2 Ir1 111.47(11) . . ?
C41 P2 Ir1 117.27(11) . . ?
C1 O1 H1 118(5) . . ?
C15 O2 C16 117.5(4) . . ?
C1 N1 C5 119.5(3) . . ?
C1 N1 Ir1 124.4(3) . . ?
C5 N1 Ir1 116.1(2) . . ?
C10 N2 C6 117.8(3) . . ?
C10 N2 Ir1 128.2(3) . . ?
C6 N2 Ir1 113.9(2) . . ?
C15 N3 C11 117.2(4) . . ?
O1 C1 N1 118.1(4) . . ?
O1 C1 C2 119.9(4) . . ?
N1 C1 C2 122.0(4) . . ?
C3 C2 C1 118.4(4) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 120.4(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 118.7(4) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 121.0(4) . . ?
N1 C5 C6 115.8(3) . . ?
C4 C5 C6 123.1(4) . . ?
N2 C6 C7 121.8(4) . . ?
N2 C6 C5 117.5(3) . . ?
C7 C6 C5 120.8(4) . . ?
C8 C7 C6 119.8(4) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C9 C8 C7 119.2(4) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 120.0(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
N2 C10 C9 121.5(4) . . ?
N2 C10 C11 122.0(3) . . ?
C9 C10 C11 116.5(4) . . ?
N3 C11 C12 122.5(4) . . ?
N3 C11 C10 113.1(3) . . ?
C12 C11 C10 124.2(3) . . ?
C11 C12 C13 118.8(4) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C14 C13 C12 119.3(4) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 117.6(4) . . ?
C13 C14 H14 121.2 . . ?
C15 C14 H14 121.2 . . ?
N3 C15 O2 119.2(4) . . ?
N3 C15 C14 124.6(4) . . ?
O2 C15 C14 116.2(4) . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 118.8(3) . . ?
C18 C17 P1 121.8(3) . . ?
C22 C17 P1 119.4(3) . . ?
C17 C18 C19 120.7(4) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 120.1(4) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 119.6(4) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.7(4) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C17 120.2(4) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
C24 C23 C28 118.8(3) . . ?
C24 C23 P1 118.8(3) . . ?
C28 C23 P1 122.1(3) . . ?
C23 C24 C25 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.1(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C23 120.6(3) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
C34 C29 C30 119.0(3) . . ?
C34 C29 P1 120.8(3) . . ?
C30 C29 P1 119.6(3) . . ?
C31 C30 C29 119.9(4) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 120.9(4) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C33 119.5(4) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C29 120.6(4) . . ?
C33 C34 H34 119.7 . . ?
C29 C34 H34 119.7 . . ?
C36 C35 C40 119.0(3) . . ?
C36 C35 P2 121.9(3) . . ?
C40 C35 P2 118.8(3) . . ?
C37 C36 C35 120.1(4) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 C36 120.9(4) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C39 119.8(4) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C40 C39 C38 119.6(4) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C35 120.7(3) . . ?
C39 C40 H40 119.7 . . ?
C35 C40 H40 119.7 . . ?
C46 C41 C42 118.7(3) . . ?
C46 C41 P2 122.2(3) . . ?
C42 C41 P2 119.0(3) . . ?
C43 C42 C41 120.8(4) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C43 C44 119.5(4) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C45 C44 C43 119.9(4) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 121.0(4) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C41 C46 C45 120.1(4) . . ?
C41 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C52 C47 C48 118.5(3) . . ?
C52 C47 P2 121.9(3) . . ?
C48 C47 P2 119.5(3) . . ?
C49 C48 C47 121.1(4) . . ?
C49 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
C48 C49 C50 119.9(3) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C51 C50 C49 119.7(4) . . ?
C51 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C50 C51 C52 120.0(4) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 C47 120.8(4) . . ?
C51 C52 H52 119.6 . . ?
C47 C52 H52 119.6 . . ?
Cl2 C53 Cl1 111.8(6) . . ?
Cl2 C53 H53A 109.3 . . ?
Cl1 C53 H53A 109.3 . . ?
Cl2 C53 H53B 109.3 . . ?
Cl1 C53 H53B 109.3 . . ?
H53A C53 H53B 107.9 . . ?
Cl1A C53A Cl2A 104(2) . . ?
Cl1A C53A H53C 111.0 . . ?
Cl2A C53A H53C 111.0 . . ?
Cl1A C53A H53D 111.0 . . ?
Cl2A C53A H53D 111.0 . . ?
H53C C53A H53D 109.0 . . ?
F2 B1 F1 108.1(13) . . ?
F2 B1 F4 109.8(17) . . ?
F1 B1 F4 110.6(19) . . ?
F2 B1 F3 110.2(19) . . ?
F1 B1 F3 109.9(15) . . ?
F4 B1 F3 108.3(16) . . ?
F1A B1A F2A 107.1(8) . . ?
F1A B1A F4A 109.6(14) . . ?
F2A B1A F4A 111.0(11) . . ?
F1A B1A F3A 109.3(11) . . ?
F2A B1A F3A 110.2(13) . . ?
F4A B1A F3A 109.6(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N1 2.150(3) . ?
Ir1 N2 2.184(3) . ?
Ir1 P2 2.3103(8) . ?
Ir1 P1 2.3191(8) . ?
Ir1 H1A 1.49(4) . ?
Ir1 H1C 1.37(5) . ?
P1 C29 1.822(4) . ?
P1 C17 1.830(4) . ?
P1 C23 1.834(4) . ?
P2 C47 1.831(3) . ?
P2 C35 1.834(3) . ?
P2 C41 1.835(3) . ?
O1 C1 1.328(6) . ?
O1 H1 0.78(7) . ?
O2 C15 1.349(5) . ?
O2 C16 1.430(7) . ?
N1 C1 1.332(5) . ?
N1 C5 1.363(5) . ?
N2 C10 1.358(5) . ?
N2 C6 1.369(5) . ?
N3 C15 1.312(6) . ?
N3 C11 1.360(5) . ?
C1 C2 1.396(6) . ?
C2 C3 1.371(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.462(6) . ?
C6 C7 1.392(6) . ?
C7 C8 1.371(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.367(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.401(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.489(6) . ?
C11 C12 1.379(6) . ?
C12 C13 1.396(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.367(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.404(7) . ?
C14 H14 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.391(5) . ?
C17 C22 1.405(5) . ?
C18 C19 1.391(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(6) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.397(5) . ?
C23 C28 1.399(5) . ?
C24 C25 1.397(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.393(5) . ?
C29 C30 1.398(5) . ?
C30 C31 1.384(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.382(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.389(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(6) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.395(5) . ?
C35 C40 1.398(5) . ?
C36 C37 1.383(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.378(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.393(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.388(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.390(5) . ?
C41 C42 1.398(5) . ?
C42 C43 1.395(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.397(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.365(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.401(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.387(5) . ?
C47 C48 1.391(5) . ?
C48 C49 1.379(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.388(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.383(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.387(5) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
Cl1 C53 1.739(8) . ?
Cl2 C53 1.735(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
Cl1A C53A 1.75(2) . ?
Cl2A C53A 1.77(2) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
B1 F2 1.384(19) . ?
B1 F1 1.388(17) . ?
B1 F4 1.395(16) . ?
B1 F3 1.404(14) . ?
B1A F1A 1.387(14) . ?
B1A F2A 1.390(15) . ?
B1A F4A 1.393(12) . ?
B1A F3A 1.394(11) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 O1 176.2(3) . . . . ?
Ir1 N1 C1 O1 -3.9(5) . . . . ?
C5 N1 C1 C2 -2.8(5) . . . . ?
Ir1 N1 C1 C2 177.0(3) . . . . ?
O1 C1 C2 C3 -176.5(4) . . . . ?
N1 C1 C2 C3 2.5(6) . . . . ?
C1 C2 C3 C4 -0.6(6) . . . . ?
C2 C3 C4 C5 -0.9(6) . . . . ?
C1 N1 C5 C4 1.2(5) . . . . ?
Ir1 N1 C5 C4 -178.6(3) . . . . ?
C1 N1 C5 C6 -178.9(3) . . . . ?
Ir1 N1 C5 C6 1.3(4) . . . . ?
C3 C4 C5 N1 0.6(6) . . . . ?
C3 C4 C5 C6 -179.3(4) . . . . ?
C10 N2 C6 C7 -0.4(5) . . . . ?
Ir1 N2 C6 C7 -176.6(3) . . . . ?
C10 N2 C6 C5 178.9(3) . . . . ?
Ir1 N2 C6 C5 2.7(4) . . . . ?
N1 C5 C6 N2 -2.7(5) . . . . ?
C4 C5 C6 N2 177.2(3) . . . . ?
N1 C5 C6 C7 176.6(3) . . . . ?
C4 C5 C6 C7 -3.5(6) . . . . ?
N2 C6 C7 C8 0.7(6) . . . . ?
C5 C6 C7 C8 -178.5(4) . . . . ?
C6 C7 C8 C9 0.0(7) . . . . ?
C7 C8 C9 C10 -1.1(7) . . . . ?
C6 N2 C10 C9 -0.7(5) . . . . ?
Ir1 N2 C10 C9 174.9(3) . . . . ?
C6 N2 C10 C11 -180.0(3) . . . . ?
Ir1 N2 C10 C11 -4.4(5) . . . . ?
C8 C9 C10 N2 1.5(7) . . . . ?
C8 C9 C10 C11 -179.2(4) . . . . ?
C15 N3 C11 C12 1.3(6) . . . . ?
C15 N3 C11 C10 176.8(4) . . . . ?
N2 C10 C11 N3 132.1(4) . . . . ?
C9 C10 C11 N3 -47.2(5) . . . . ?
N2 C10 C11 C12 -52.5(5) . . . . ?
C9 C10 C11 C12 128.2(4) . . . . ?
N3 C11 C12 C13 -2.5(6) . . . . ?
C10 C11 C12 C13 -177.5(4) . . . . ?
C11 C12 C13 C14 2.0(6) . . . . ?
C12 C13 C14 C15 -0.5(7) . . . . ?
C11 N3 C15 O2 178.8(4) . . . . ?
C11 N3 C15 C14 0.3(6) . . . . ?
C16 O2 C15 N3 -5.6(7) . . . . ?
C16 O2 C15 C14 173.0(5) . . . . ?
C13 C14 C15 N3 -0.7(7) . . . . ?
C13 C14 C15 O2 -179.3(4) . . . . ?
C29 P1 C17 C18 134.6(3) . . . . ?
C23 P1 C17 C18 -116.4(3) . . . . ?
Ir1 P1 C17 C18 12.6(4) . . . . ?
C29 P1 C17 C22 -47.3(3) . . . . ?
C23 P1 C17 C22 61.7(3) . . . . ?
Ir1 P1 C17 C22 -169.3(3) . . . . ?
C22 C17 C18 C19 0.6(6) . . . . ?
P1 C17 C18 C19 178.7(3) . . . . ?
C17 C18 C19 C20 0.0(6) . . . . ?
C18 C19 C20 C21 0.0(6) . . . . ?
C19 C20 C21 C22 -0.7(7) . . . . ?
C20 C21 C22 C17 1.4(6) . . . . ?
C18 C17 C22 C21 -1.3(6) . . . . ?
P1 C17 C22 C21 -179.4(3) . . . . ?
C29 P1 C23 C24 -162.2(3) . . . . ?
C17 P1 C23 C24 90.9(3) . . . . ?
Ir1 P1 C23 C24 -39.3(3) . . . . ?
C29 P1 C23 C28 24.3(3) . . . . ?
C17 P1 C23 C28 -82.6(3) . . . . ?
Ir1 P1 C23 C28 147.2(3) . . . . ?
C28 C23 C24 C25 0.0(5) . . . . ?
P1 C23 C24 C25 -173.7(3) . . . . ?
C23 C24 C25 C26 -0.7(5) . . . . ?
C24 C25 C26 C27 0.7(5) . . . . ?
C25 C26 C27 C28 0.0(6) . . . . ?
C26 C27 C28 C23 -0.7(6) . . . . ?
C24 C23 C28 C27 0.7(5) . . . . ?
P1 C23 C28 C27 174.2(3) . . . . ?
C17 P1 C29 C34 151.0(3) . . . . ?
C23 P1 C29 C34 45.2(3) . . . . ?
Ir1 P1 C29 C34 -81.6(3) . . . . ?
C17 P1 C29 C30 -38.2(3) . . . . ?
C23 P1 C29 C30 -144.0(3) . . . . ?
Ir1 P1 C29 C30 89.3(3) . . . . ?
C34 C29 C30 C31 0.4(6) . . . . ?
P1 C29 C30 C31 -170.6(3) . . . . ?
C29 C30 C31 C32 0.5(6) . . . . ?
C30 C31 C32 C33 -1.7(7) . . . . ?
C31 C32 C33 C34 1.9(6) . . . . ?
C32 C33 C34 C29 -1.0(6) . . . . ?
C30 C29 C34 C33 -0.1(5) . . . . ?
P1 C29 C34 C33 170.8(3) . . . . ?
C47 P2 C35 C36 142.6(3) . . . . ?
C41 P2 C35 C36 35.3(3) . . . . ?
Ir1 P2 C35 C36 -92.6(3) . . . . ?
C47 P2 C35 C40 -43.5(3) . . . . ?
C41 P2 C35 C40 -150.8(3) . . . . ?
Ir1 P2 C35 C40 81.3(3) . . . . ?
C40 C35 C36 C37 -1.3(5) . . . . ?
P2 C35 C36 C37 172.6(3) . . . . ?
C35 C36 C37 C38 1.1(6) . . . . ?
C36 C37 C38 C39 0.1(6) . . . . ?
C37 C38 C39 C40 -1.1(6) . . . . ?
C38 C39 C40 C35 0.9(6) . . . . ?
C36 C35 C40 C39 0.3(5) . . . . ?
P2 C35 C40 C39 -173.8(3) . . . . ?
C47 P2 C41 C46 2.9(3) . . . . ?
C35 P2 C41 C46 109.4(3) . . . . ?
Ir1 P2 C41 C46 -126.3(3) . . . . ?
C47 P2 C41 C42 -179.6(3) . . . . ?
C35 P2 C41 C42 -73.1(3) . . . . ?
Ir1 P2 C41 C42 51.2(3) . . . . ?
C46 C41 C42 C43 -1.4(5) . . . . ?
P2 C41 C42 C43 -179.0(3) . . . . ?
C41 C42 C43 C44 0.8(6) . . . . ?
C42 C43 C44 C45 0.3(6) . . . . ?
C43 C44 C45 C46 -0.7(6) . . . . ?
C42 C41 C46 C45 1.0(5) . . . . ?
P2 C41 C46 C45 178.5(3) . . . . ?
C44 C45 C46 C41 0.1(6) . . . . ?
C35 P2 C47 C52 137.4(3) . . . . ?
C41 P2 C47 C52 -113.9(3) . . . . ?
Ir1 P2 C47 C52 15.9(4) . . . . ?
C35 P2 C47 C48 -45.4(3) . . . . ?
C41 P2 C47 C48 63.2(3) . . . . ?
Ir1 P2 C47 C48 -167.0(2) . . . . ?
C52 C47 C48 C49 0.2(6) . . . . ?
P2 C47 C48 C49 -177.0(3) . . . . ?
C47 C48 C49 C50 -0.9(6) . . . . ?
C48 C49 C50 C51 1.2(6) . . . . ?
C49 C50 C51 C52 -0.6(6) . . . . ?
C50 C51 C52 C47 -0.1(6) . . . . ?
C48 C47 C52 C51 0.3(6) . . . . ?
P2 C47 C52 C51 177.5(3) . . . . ?