#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/77/7107704.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_7107704
loop_
_publ_author_name
'Jian Shang'
'Zhaobin Han'
'Yang Li'
'Zheng Wang'
'Kuiling Ding'
_publ_section_title
;
 Highly enantioselective asymmetric hydrogenation of (E)-B,B-disubstituted
 a,B-unsaturated Weinreb amides catalyzed by Ir(I) complexes of SpinPhox
 ligands
;
_journal_name_full               Chem.Commun.
_journal_page_first              5172
_journal_paper_doi               10.1039/c2cc30812f
_journal_volume                  48
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_sum            'C72 H57 B F24 Ir N O1.5 P'
_chemical_formula_weight         1650.17
_chemical_name_systematic
;
?
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.1138(3)
_cell_length_b                   13.1138(3)
_cell_length_c                   78.0725(18)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      67.30
_cell_measurement_theta_min      3.42
_cell_volume                     13426.3(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       91
_diffrn_reflns_limit_l_min       -87
_diffrn_reflns_number            66313
_diffrn_reflns_theta_full        64.99
_diffrn_reflns_theta_max         64.99
_diffrn_reflns_theta_min         2.26
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.089
_exptl_absorpt_correction_T_max  0.4965
_exptl_absorpt_correction_T_min  0.4293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6568
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.561
_refine_diff_density_min         -1.658
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.040(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1023
_refine_ls_number_reflns         11281
_refine_ls_number_restraints     158
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0441P)²+80.0692P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1248
_reflns_number_gt                11137
_reflns_number_total             11281
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc30812f.txt
_cod_data_source_block           cu_dm11277_0m
_cod_original_sg_symbol_H-M      P4(1)2(1)2
_cod_original_formula_sum        'C72 H57 B F24 Ir N O1.50 P'
_cod_database_code               7107704
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'-x, -y, z+1/2'
'y, x, -z'
'-y, -x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.80561(2) 0.24137(2) 0.081471(4) 0.02362(10) Uani 1 1 d . . .
P1 P 0.79261(15) 0.29646(15) 0.05358(2) 0.0226(4) Uani 1 1 d . . .
N1 N 0.9243(5) 0.1429(5) 0.07202(8) 0.0234(13) Uani 1 1 d . . .
O1 O 0.9763(4) 0.0088(5) 0.05676(8) 0.0396(14) Uani 1 1 d . . .
C1 C 0.7698(6) 0.1937(6) 0.03824(9) 0.0286(16) Uani 1 1 d . . .
C2 C 0.7686(7) 0.2045(7) 0.02159(10) 0.0389(19) Uani 1 1 d . . .
H2 H 0.7774 0.2680 0.0159 0.047 Uiso 1 1 calc R . .
C3 C 0.7518(9) 0.1052(8) 0.01247(12) 0.050(3) Uani 1 1 d . . .
H3A H 0.7999 0.0968 0.0028 0.060 Uiso 1 1 calc R . .
H3B H 0.6810 0.0995 0.0082 0.060 Uiso 1 1 calc R . .
C4 C 0.7726(7) 0.0284(6) 0.02657(11) 0.040(2) Uani 1 1 d . . .
H4A H 0.8456 0.0089 0.0268 0.048 Uiso 1 1 calc R . .
H4B H 0.7309 -0.0338 0.0250 0.048 Uiso 1 1 calc R . .
C5 C 0.7426(7) 0.0841(6) 0.04333(10) 0.0314(18) Uani 1 1 d . . .
C6 C 0.6291(7) 0.0675(7) 0.04810(14) 0.042(2) Uani 1 1 d . . .
H6A H 0.6015 0.1276 0.0542 0.050 Uiso 1 1 calc R . .
H6B H 0.5875 0.0551 0.0377 0.050 Uiso 1 1 calc R . .
C7 C 0.6295(8) -0.0275(8) 0.05988(15) 0.051(3) Uani 1 1 d . . .
H7A H 0.5767 -0.0220 0.0689 0.061 Uiso 1 1 calc R . .
H7B H 0.6181 -0.0908 0.0532 0.061 Uiso 1 1 calc R . .
C8 C 0.7338(7) -0.0251(6) 0.06736(12) 0.034(2) Uani 1 1 d . . .
H8 H 0.7543 -0.0642 0.0770 0.041 Uiso 1 1 calc R . .
C9 C 0.7944(7) 0.0378(6) 0.05903(11) 0.0320(18) Uani 1 1 d . . .
C10 C 0.9005(6) 0.0650(7) 0.06319(10) 0.0300(18) Uani 1 1 d . . .
C11 C 1.0698(6) 0.0588(7) 0.06187(12) 0.037(2) Uani 1 1 d . . .
H11A H 1.1088 0.0815 0.0517 0.044 Uiso 1 1 calc R . .
H11B H 1.1131 0.0120 0.0687 0.044 Uiso 1 1 calc R . .
C12 C 1.0359(6) 0.1520(7) 0.07290(11) 0.0311(18) Uani 1 1 d . . .
H12 H 1.0583 0.2169 0.0673 0.037 Uiso 1 1 calc R . .
C13 C 1.0736(6) 0.1485(6) 0.09121(10) 0.0244(17) Uani 1 1 d . . .
C14 C 1.0597(7) 0.0640(7) 0.10141(12) 0.040(2) Uani 1 1 d . . .
H14 H 1.0305 0.0041 0.0966 0.047 Uiso 1 1 calc R . .
C15 C 1.0876(8) 0.0649(9) 0.11844(12) 0.050(3) Uani 1 1 d . . .
H15 H 1.0769 0.0062 0.1253 0.060 Uiso 1 1 calc R . .
C16 C 1.1312(8) 0.1513(9) 0.12541(12) 0.051(3) Uani 1 1 d . . .
H16 H 1.1486 0.1528 0.1372 0.061 Uiso 1 1 calc R . .
C17 C 1.1492(7) 0.2349(9) 0.11534(12) 0.048(2) Uani 1 1 d . . .
H17 H 1.1819 0.2932 0.1200 0.058 Uiso 1 1 calc R . .
C18 C 1.1194(6) 0.2342(7) 0.09805(11) 0.037(2) Uani 1 1 d . . .
H18 H 1.1307 0.2925 0.0911 0.044 Uiso 1 1 calc R . .
C19 C 0.7015(6) 0.3950(5) 0.04748(8) 0.0207(15) Uani 1 1 d . . .
C20 C 0.5995(6) 0.3713(7) 0.04701(10) 0.0296(18) Uani 1 1 d . . .
H20 H 0.5786 0.3033 0.0493 0.036 Uiso 1 1 calc R . .
C21 C 0.5265(6) 0.4438(6) 0.04326(9) 0.0272(17) Uani 1 1 d . . .
H21 H 0.4564 0.4258 0.0429 0.033 Uiso 1 1 calc R . .
C22 C 0.5565(7) 0.5421(7) 0.04000(10) 0.036(2) Uani 1 1 d . . .
H22 H 0.5068 0.5928 0.0376 0.043 Uiso 1 1 calc R . .
C23 C 0.6578(8) 0.5675(7) 0.04021(11) 0.039(2) Uani 1 1 d . . .
H23 H 0.6781 0.6354 0.0377 0.047 Uiso 1 1 calc R . .
C24 C 0.7308(7) 0.4948(6) 0.04405(9) 0.0277(18) Uani 1 1 d . . .
H24 H 0.8008 0.5132 0.0444 0.033 Uiso 1 1 calc R . .
C25 C 0.9192(7) 0.3488(6) 0.04875(9) 0.0269(17) Uani 1 1 d . . .
C26 C 0.9797(6) 0.3187(7) 0.03516(10) 0.0309(18) Uani 1 1 d . . .
H26 H 0.9536 0.2723 0.0269 0.037 Uiso 1 1 calc R . .
C27 C 1.0782(7) 0.3557(8) 0.03347(11) 0.039(2) Uani 1 1 d . . .
H27 H 1.1200 0.3336 0.0242 0.047 Uiso 1 1 calc R . .
C28 C 1.1152(7) 0.4248(8) 0.04523(13) 0.044(2) Uani 1 1 d . . .
H28 H 1.1822 0.4515 0.0441 0.052 Uiso 1 1 calc R . .
C29 C 1.0551(7) 0.4546(8) 0.05857(13) 0.043(2) Uani 1 1 d . . .
H29 H 1.0816 0.5015 0.0667 0.051 Uiso 1 1 calc R . .
C30 C 0.9576(7) 0.4190(7) 0.06061(11) 0.035(2) Uani 1 1 d . . .
H30 H 0.9167 0.4416 0.0699 0.042 Uiso 1 1 calc R . .
C31 C 0.6587(6) 0.2912(7) 0.08953(11) 0.0340(19) Uani 1 1 d . . .
H31A H 0.6083 0.2984 0.0800 0.041 Uiso 1 1 calc R . .
C32 C 0.7292(7) 0.3743(7) 0.09079(9) 0.037(2) Uani 1 1 d . . .
H32 H 0.7191 0.4286 0.0820 0.045 Uiso 1 1 calc R . .
C33 C 0.7770(8) 0.4119(7) 0.10717(11) 0.038(2) Uani 1 1 d . . .
H33A H 0.7262 0.4529 0.1136 0.046 Uiso 1 1 calc R . .
H33B H 0.8350 0.4571 0.1043 0.046 Uiso 1 1 calc R . .
C34 C 0.8150(8) 0.3257(7) 0.11870(10) 0.039(2) Uani 1 1 d . . .
H34A H 0.8719 0.3514 0.1258 0.047 Uiso 1 1 calc R . .
H34B H 0.7592 0.3050 0.1265 0.047 Uiso 1 1 calc R . .
C35 C 0.8508(6) 0.2336(7) 0.10891(9) 0.0295(19) Uani 1 1 d . . .
H35A H 0.9243 0.2166 0.1108 0.035 Uiso 1 1 calc R . .
C36 C 0.7906(6) 0.1501(7) 0.10498(9) 0.0300(18) Uani 1 1 d . . .
H36A H 0.8290 0.0843 0.1046 0.036 Uiso 1 1 calc R . .
C37 C 0.6802(7) 0.1379(8) 0.10883(12) 0.042(2) Uani 1 1 d . . .
H37A H 0.6720 0.1205 0.1211 0.051 Uiso 1 1 calc R . .
H37B H 0.6528 0.0805 0.1020 0.051 Uiso 1 1 calc R . .
C38 C 0.6182(7) 0.2346(8) 0.10487(11) 0.041(2) Uani 1 1 d . . .
H38A H 0.5463 0.2154 0.1027 0.049 Uiso 1 1 calc R . .
H38B H 0.6197 0.2802 0.1150 0.049 Uiso 1 1 calc R . .
B1 B 0.3015(6) 0.7714(6) 0.05734(10) 0.0197(17) Uani 1 1 d . . .
F1 F 0.2504(11) 1.2099(17) 0.0461(3) 0.081(7) Uani 0.50 1 d PDU A 1
F2 F 0.4162(11) 1.2207(15) 0.0473(4) 0.061(5) Uani 0.50 1 d PDU A 1
F3 F 0.3458(16) 1.1255(15) 0.0271(2) 0.079(6) Uani 0.50 1 d PDU A 1
F1' F 0.2423(11) 1.1786(19) 0.0375(3) 0.099(8) Uani 0.50 1 d PDU A 2
F2' F 0.3852(13) 1.2422(16) 0.0489(4) 0.066(5) Uani 0.50 1 d PDU A 2
F3' F 0.3911(12) 1.1233(17) 0.02913(18) 0.058(5) Uani 0.50 1 d PDU A 2
F4 F 0.4721(5) 1.0027(5) 0.10816(8) 0.0627(18) Uani 1 1 d . . .
F5 F 0.3144(5) 0.9822(5) 0.11425(7) 0.0533(15) Uani 1 1 d . . .
F6 F 0.3712(5) 1.1311(5) 0.10828(9) 0.0669(19) Uani 1 1 d . . .
F7 F 0.052(3) 0.734(2) 0.1092(5) 0.082(7) Uani 0.50 1 d PU B 1
F8 F -0.0828(14) 0.8045(14) 0.10043(19) 0.074(5) Uani 0.50 1 d PU B 1
F9 F -0.0632(17) 0.6496(17) 0.0990(2) 0.089(5) Uani 0.50 1 d PU B 1
F7' F 0.048(3) 0.7810(18) 0.1087(4) 0.074(7) Uani 0.50 1 d PU B 2
F8' F -0.1043(12) 0.7373(19) 0.0989(2) 0.083(5) Uani 0.50 1 d PU B 2
F9' F -0.0015(15) 0.6240(14) 0.1024(2) 0.088(5) Uani 0.50 1 d PU B 2
F10 F -0.0433(4) 0.8381(5) 0.02366(7) 0.0504(15) Uani 1 1 d . . .
F11 F -0.0644(6) 0.6784(5) 0.02523(10) 0.084(3) Uani 1 1 d . . .
F12 F -0.1646(4) 0.7778(6) 0.03876(8) 0.067(2) Uani 1 1 d . . .
F13 F 0.3109(5) 0.4433(4) 0.01515(7) 0.0530(14) Uani 1 1 d . . .
F14 F 0.1836(5) 0.5296(4) 0.00629(8) 0.0545(15) Uani 1 1 d . . .
F15 F 0.3168(6) 0.5104(5) -0.00974(7) 0.077(2) Uani 1 1 d . . .
F16 F 0.5332(14) 0.9105(14) 0.0051(3) 0.088(4) Uani 0.50 1 d PU C 1
F17 F 0.587(2) 0.765(2) -0.0069(2) 0.069(7) Uani 0.50 1 d PU C 1
F18 F 0.6257(12) 0.8099(16) 0.0175(2) 0.081(4) Uani 0.50 1 d PU C 1
F16' F 0.4950(8) 0.8681(9) -0.00907(13) 0.041(2) Uani 0.50 1 d PU C 2
F17' F 0.607(2) 0.760(2) -0.0014(3) 0.068(5) Uani 0.50 1 d PU C 2
F18' F 0.5762(12) 0.8848(15) 0.01405(16) 0.063(4) Uani 0.50 1 d PU C 2
F19 F 0.3091(6) 0.3767(4) 0.07409(7) 0.069(2) Uani 1 1 d . . .
F20 F 0.2777(5) 0.4328(5) 0.09823(8) 0.067(2) Uani 1 1 d . . .
F21 F 0.4183(5) 0.3611(5) 0.09387(14) 0.103(3) Uani 1 1 d . . .
F22 F 0.7018(14) 0.6809(16) 0.0746(2) 0.078(5) Uani 0.50 1 d PU D 1
F23 F 0.676(2) 0.629(3) 0.1000(4) 0.069(7) Uani 0.50 1 d PU D 1
F24 F 0.639(3) 0.782(3) 0.0919(4) 0.045(6) Uani 0.50 1 d PU D 1
F22' F 0.7078(11) 0.6248(10) 0.0784(2) 0.044(3) Uani 0.50 1 d PU D 2
F23' F 0.657(2) 0.648(2) 0.1039(3) 0.037(5) Uani 0.50 1 d PU D 2
F24' F 0.655(3) 0.770(3) 0.0870(4) 0.054(6) Uani 0.50 1 d PU D 2
C39 C 0.3242(6) 0.8887(6) 0.06285(10) 0.0257(16) Uani 1 1 d . . .
C40 C 0.3221(6) 0.9706(6) 0.05135(11) 0.0322(19) Uani 1 1 d . . .
H40 H 0.3090 0.9575 0.0396 0.039 Uiso 1 1 calc R . .
C41 C 0.3388(7) 1.0707(6) 0.05666(13) 0.036(2) Uani 1 1 d . A .
C42 C 0.3572(6) 1.0942(6) 0.07371(13) 0.037(2) Uani 1 1 d . . .
H42 H 0.3697 1.1622 0.0773 0.044 Uiso 1 1 calc R . .
C43 C 0.3566(6) 1.0133(7) 0.08532(11) 0.035(2) Uani 1 1 d . . .
C44 C 0.3414(6) 0.9128(6) 0.07994(10) 0.0279(17) Uani 1 1 d . . .
H44 H 0.3429 0.8596 0.0882 0.034 Uiso 1 1 calc R . .
C45 C 0.3377(6) 1.1546(6) 0.04347(13) 0.046(3) Uani 1 1 d D . .
C46 C 0.3768(8) 1.0325(8) 0.10425(13) 0.047(3) Uani 1 1 d . . .
C47 C 0.1769(5) 0.7564(6) 0.06025(8) 0.0225(15) Uani 1 1 d . . .
C48 C 0.1346(6) 0.7442(6) 0.07655(9) 0.0249(16) Uani 1 1 d . . .
H48 H 0.1793 0.7388 0.0861 0.030 Uiso 1 1 calc R . .
C49 C 0.0320(6) 0.7398(6) 0.07939(10) 0.0321(18) Uani 1 1 d . B .
C50 C -0.0374(6) 0.7454(7) 0.06599(10) 0.0291(17) Uani 1 1 d . . .
H50 H -0.1087 0.7402 0.0679 0.035 Uiso 1 1 calc R . .
C51 C 0.0019(6) 0.7589(6) 0.04960(10) 0.0268(16) Uani 1 1 d . . .
C52 C 0.1063(6) 0.7639(6) 0.04687(9) 0.0240(16) Uani 1 1 d . . .
H52 H 0.1308 0.7727 0.0355 0.029 Uiso 1 1 calc R . .
C53 C -0.0100(7) 0.7273(9) 0.09722(13) 0.051(3) Uani 1 1 d . . .
C54 C -0.0680(6) 0.7638(7) 0.03443(11) 0.0350(19) Uani 1 1 d . . .
C55 C 0.3355(5) 0.7421(6) 0.03780(8) 0.0200(15) Uani 1 1 d . . .
C56 C 0.2965(6) 0.6571(6) 0.02936(9) 0.0260(16) Uani 1 1 d . . .
H56 H 0.2420 0.6210 0.0346 0.031 Uiso 1 1 calc R . .
C57 C 0.3326(6) 0.6222(6) 0.01374(9) 0.0253(16) Uani 1 1 d . . .
C58 C 0.4130(6) 0.6734(6) 0.00582(10) 0.0290(18) Uani 1 1 d . . .
H58 H 0.4391 0.6505 -0.0049 0.035 Uiso 1 1 calc R . .
C59 C 0.4531(6) 0.7564(7) 0.01361(9) 0.0296(17) Uani 1 1 d . C .
C60 C 0.4166(5) 0.7897(6) 0.02939(9) 0.0223(16) Uani 1 1 d . . .
H60 H 0.4480 0.8469 0.0346 0.027 Uiso 1 1 calc R . .
C61 C 0.2867(7) 0.5255(7) 0.00588(10) 0.033(2) Uani 1 1 d . . .
C62 C 0.5385(9) 0.8152(10) 0.00500(14) 0.059(3) Uani 1 1 d . . .
C63 C 0.3673(5) 0.6914(6) 0.06905(8) 0.0205(14) Uani 1 1 d . . .
C64 C 0.3349(5) 0.5934(6) 0.07358(9) 0.0201(15) Uani 1 1 d . . .
H64 H 0.2677 0.5730 0.0706 0.024 Uiso 1 1 calc R . .
C65 C 0.3968(6) 0.5249(5) 0.08223(10) 0.0231(16) Uani 1 1 d . . .
C66 C 0.4953(6) 0.5513(6) 0.08667(8) 0.0247(16) Uani 1 1 d . . .
H66 H 0.5376 0.5041 0.0926 0.030 Uiso 1 1 calc R . .
C67 C 0.5318(6) 0.6474(6) 0.08245(10) 0.0251(16) Uani 1 1 d . D .
C68 C 0.4690(6) 0.7147(6) 0.07370(9) 0.0232(17) Uani 1 1 d . . .
H68 H 0.4956 0.7796 0.0707 0.028 Uiso 1 1 calc R . .
C69 C 0.3525(6) 0.4247(6) 0.08678(10) 0.0293(18) Uani 1 1 d . . .
C70 C 0.6370(7) 0.6761(7) 0.08745(10) 0.0329(19) Uani 1 1 d . . .
C2S C 0.0757(16) 0.1274(19) -0.0090(3) 0.166(6) Uani 1 1 d DU . .
C1S C -0.0078(9) 0.1704(8) -0.00842(11) 0.047(2) Uani 1 1 d DU . .
O1S O 0.0387(15) 0.0387(15) 0.0000 0.195(6) Uani 1 2 d SDU . .
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'
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'
B B 0.0090 0.0039 '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'
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_3
C31 Ir1 C32 39.2(3) .
C31 Ir1 N1 160.0(3) .
C32 Ir1 N1 160.8(3) .
C31 Ir1 C36 80.8(3) .
C32 Ir1 C36 96.7(3) .
N1 Ir1 C36 91.4(3) .
C31 Ir1 C35 88.3(3) .
C32 Ir1 C35 80.5(3) .
N1 Ir1 C35 96.3(3) .
C36 Ir1 C35 36.5(3) .
C31 Ir1 P1 96.7(2) .
C32 Ir1 P1 91.8(2) .
N1 Ir1 P1 85.28(17) .
C36 Ir1 P1 162.5(2) .
C35 Ir1 P1 161.0(2) .
C19 P1 C1 104.1(3) .
C19 P1 C25 105.9(4) .
C1 P1 C25 106.8(4) .
C19 P1 Ir1 121.2(2) .
C1 P1 Ir1 113.6(3) .
C25 P1 Ir1 104.2(2) .
C10 N1 C12 109.6(7) .
C10 N1 Ir1 119.4(5) .
C12 N1 Ir1 130.9(5) .
C10 O1 C11 106.1(7) .
C2 C1 C5 110.9(7) .
C2 C1 P1 125.0(7) .
C5 C1 P1 124.0(5) .
C1 C2 C3 112.3(8) .
C1 C2 H2 123.9 .
C3 C2 H2 123.9 .
C2 C3 C4 101.9(7) .
C2 C3 H3A 111.4 .
C4 C3 H3A 111.4 .
C2 C3 H3B 111.4 .
C4 C3 H3B 111.4 .
H3A C3 H3B 109.3 .
C3 C4 C5 104.7(7) .
C3 C4 H4A 110.8 .
C5 C4 H4A 110.8 .
C3 C4 H4B 110.8 .
C5 C4 H4B 110.8 .
H4A C4 H4B 108.9 .
C9 C5 C1 118.5(7) .
C9 C5 C4 112.1(7) .
C1 C5 C4 99.5(7) .
C9 C5 C6 100.3(7) .
C1 C5 C6 114.7(7) .
C4 C5 C6 112.4(7) .
C7 C6 C5 104.7(8) .
C7 C6 H6A 110.8 .
C5 C6 H6A 110.8 .
C7 C6 H6B 110.8 .
C5 C6 H6B 110.8 .
H6A C6 H6B 108.9 .
C8 C7 C6 102.6(8) .
C8 C7 H7A 111.2 .
C6 C7 H7A 111.2 .
C8 C7 H7B 111.2 .
C6 C7 H7B 111.2 .
H7A C7 H7B 109.2 .
C9 C8 C7 112.0(8) .
C9 C8 H8 124.0 .
C7 C8 H8 124.0 .
C8 C9 C10 127.8(8) .
C8 C9 C5 112.1(8) .
C10 C9 C5 120.0(7) .
N1 C10 O1 117.7(7) .
N1 C10 C9 123.1(7) .
O1 C10 C9 119.1(8) .
O1 C11 C12 105.4(6) .
O1 C11 H11A 110.7 .
C12 C11 H11A 110.7 .
O1 C11 H11B 110.7 .
C12 C11 H11B 110.7 .
H11A C11 H11B 108.8 .
N1 C12 C13 111.5(6) .
N1 C12 C11 101.2(6) .
C13 C12 C11 113.8(7) .
N1 C12 H12 110.0 .
C13 C12 H12 110.0 .
C11 C12 H12 110.0 .
C14 C13 C18 119.2(8) .
C14 C13 C12 121.9(8) .
C18 C13 C12 118.8(7) .
C13 C14 C15 121.1(10) .
C13 C14 H14 119.4 .
C15 C14 H14 119.4 .
C14 C15 C16 119.7(9) .
C14 C15 H15 120.1 .
C16 C15 H15 120.1 .
C17 C16 C15 120.2(9) .
C17 C16 H16 119.9 .
C15 C16 H16 119.9 .
C16 C17 C18 119.9(9) .
C16 C17 H17 120.1 .
C18 C17 H17 120.1 .
C13 C18 C17 119.8(8) .
C13 C18 H18 120.1 .
C17 C18 H18 120.1 .
C20 C19 C24 118.5(7) .
C20 C19 P1 119.0(6) .
C24 C19 P1 122.5(6) .
C19 C20 C21 121.7(8) .
C19 C20 H20 119.2 .
C21 C20 H20 119.2 .
C22 C21 C20 119.2(8) .
C22 C21 H21 120.4 .
C20 C21 H21 120.4 .
C23 C22 C21 120.2(8) .
C23 C22 H22 119.9 .
C21 C22 H22 119.9 .
C22 C23 C24 120.4(9) .
C22 C23 H23 119.8 .
C24 C23 H23 119.8 .
C23 C24 C19 119.9(8) .
C23 C24 H24 120.0 .
C19 C24 H24 120.0 .
C26 C25 C30 119.3(8) .
C26 C25 P1 124.8(6) .
C30 C25 P1 115.8(6) .
C25 C26 C27 120.6(8) .
C25 C26 H26 119.7 .
C27 C26 H26 119.7 .
C28 C27 C26 119.6(8) .
C28 C27 H27 120.2 .
C26 C27 H27 120.2 .
C29 C28 C27 119.6(9) .
C29 C28 H28 120.2 .
C27 C28 H28 120.2 .
C28 C29 C30 122.0(9) .
C28 C29 H29 119.0 .
C30 C29 H29 119.0 .
C29 C30 C25 118.9(9) .
C29 C30 H30 120.6 .
C25 C30 H30 120.6 .
C32 C31 C38 123.3(8) .
C32 C31 Ir1 70.7(5) .
C38 C31 Ir1 113.7(5) .
C32 C31 H31A 114.0 .
C38 C31 H31A 114.0 .
Ir1 C31 H31A 114.0 .
C31 C32 C33 125.1(7) .
C31 C32 Ir1 70.1(5) .
C33 C32 Ir1 111.1(6) .
C31 C32 H32 114.1 .
C33 C32 H32 114.1 .
Ir1 C32 H32 114.1 .
C32 C33 C34 113.2(7) .
C32 C33 H33A 108.9 .
C34 C33 H33A 108.9 .
C32 C33 H33B 108.9 .
C34 C33 H33B 108.9 .
H33A C33 H33B 107.8 .
C35 C34 C33 113.4(7) .
C35 C34 H34A 108.9 .
C33 C34 H34A 108.9 .
C35 C34 H34B 108.9 .
C33 C34 H34B 108.9 .
H34A C34 H34B 107.7 .
C36 C35 C34 124.7(8) .
C36 C35 Ir1 70.8(4) .
C34 C35 Ir1 111.7(5) .
C36 C35 H35A 114.0 .
C34 C35 H35A 114.0 .
Ir1 C35 H35A 114.0 .
C35 C36 C37 126.6(8) .
C35 C36 Ir1 72.8(4) .
C37 C36 Ir1 108.4(5) .
C35 C36 H36A 113.7 .
C37 C36 H36A 113.7 .
Ir1 C36 H36A 113.7 .
C36 C37 C38 112.6(8) .
C36 C37 H37A 109.1 .
C38 C37 H37A 109.1 .
C36 C37 H37B 109.1 .
C38 C37 H37B 109.1 .
H37A C37 H37B 107.8 .
C31 C38 C37 112.4(7) .
C31 C38 H38A 109.1 .
C37 C38 H38A 109.1 .
C31 C38 H38B 109.1 .
C37 C38 H38B 109.1 .
H38A C38 H38B 107.9 .
C39 B1 C55 114.8(6) .
C39 B1 C63 111.2(6) .
C55 B1 C63 103.1(5) .
C39 B1 C47 104.8(6) .
C55 B1 C47 111.6(6) .
C63 B1 C47 111.5(6) .
C44 C39 C40 116.4(7) .
C44 C39 B1 120.0(7) .
C40 C39 B1 123.5(7) .
C41 C40 C39 121.9(8) .
C41 C40 H40 119.0 .
C39 C40 H40 119.0 .
C42 C41 C40 121.4(8) .
C42 C41 C45 119.6(8) .
C40 C41 C45 118.9(8) .
C41 C42 C43 117.0(8) .
C41 C42 H42 121.5 .
C43 C42 H42 121.5 .
C42 C43 C44 121.5(8) .
C42 C43 C46 120.3(8) .
C44 C43 C46 118.2(8) .
C39 C44 C43 121.8(8) .
C39 C44 H44 119.1 .
C43 C44 H44 119.1 .
F3 C45 F1 111.1(12) .
F3 C45 F1' 79.2(13) .
F1 C45 F1' 33.7(12) .
F3 C45 F2' 120(2) .
F1 C45 F2' 83.7(13) .
F1' C45 F2' 109.1(13) .
F3 C45 F2 109.0(14) .
F1 C45 F2 105.0(12) .
F1' C45 F2 127.7(17) .
F2' C45 F2 21.4(11) .
F3 C45 F3' 26.1(10) .
F1 C45 F3' 134.5(13) .
F1' C45 F3' 104.7(12) .
F2' C45 F3' 105.6(13) .
F2 C45 F3' 89.0(16) .
F3 C45 C41 116.3(12) .
F1 C45 C41 107.0(13) .
F1' C45 C41 114.1(12) .
F2' C45 C41 113.3(16) .
F2 C45 C41 107.8(15) .
F3' C45 C41 109.3(10) .
F5 C46 F6 108.3(8) .
F5 C46 F4 107.4(9) .
F6 C46 F4 106.2(8) .
F5 C46 C43 112.8(8) .
F6 C46 C43 112.4(9) .
F4 C46 C43 109.5(8) .
C48 C47 C52 115.2(7) .
C48 C47 B1 121.9(6) .
C52 C47 B1 122.7(6) .
C49 C48 C47 122.9(7) .
C49 C48 H48 118.5 .
C47 C48 H48 118.5 .
C48 C49 C50 121.4(7) .
C48 C49 C53 121.0(8) .
C50 C49 C53 117.6(7) .
C49 C50 C51 117.2(7) .
C49 C50 H50 121.4 .
C51 C50 H50 121.4 .
C52 C51 C50 120.8(7) .
C52 C51 C54 118.7(7) .
C50 C51 C54 120.4(7) .
C51 C52 C47 122.3(7) .
C51 C52 H52 118.8 .
C47 C52 H52 118.8 .
F9 C53 F7 109.9(18) .
F9 C53 F8' 61.3(14) .
F7 C53 F8' 124(2) .
F9 C53 F7' 131.1(18) .
F7 C53 F7' 26.9(19) .
F8' C53 F7' 115(2) .
F9 C53 F8 100.8(14) .
F7 C53 F8 105(2) .
F8' C53 F8 40.4(11) .
F7' C53 F8 83.6(19) .
F9 C53 F9' 39.5(11) .
F7 C53 F9' 78.5(16) .
F8' C53 F9' 98.6(15) .
F7' C53 F9' 105.1(17) .
F8 C53 F9' 133.4(12) .
F9 C53 C49 113.6(13) .
F7 C53 C49 116.6(19) .
F8' C53 C49 116.5(12) .
F7' C53 C49 110.3(16) .
F8 C53 C49 109.4(10) .
F9' C53 C49 109.8(10) .
F12 C54 F10 107.0(7) .
F12 C54 F11 106.8(8) .
F10 C54 F11 105.5(7) .
F12 C54 C51 112.9(7) .
F10 C54 C51 112.5(7) .
F11 C54 C51 111.7(7) .
C56 C55 C60 114.5(7) .
C56 C55 B1 122.0(6) .
C60 C55 B1 122.8(7) .
C57 C56 C55 123.7(8) .
C57 C56 H56 118.1 .
C55 C56 H56 118.1 .
C56 C57 C58 119.3(8) .
C56 C57 C61 119.5(7) .
C58 C57 C61 121.2(6) .
C59 C58 C57 118.9(7) .
C59 C58 H58 120.6 .
C57 C58 H58 120.6 .
C58 C59 C60 121.0(7) .
C58 C59 C62 119.8(8) .
C60 C59 C62 119.2(8) .
C59 C60 C55 122.6(7) .
C59 C60 H60 118.7 .
C55 C60 H60 118.7 .
F15 C61 F13 108.3(8) .
F15 C61 F14 109.4(8) .
F13 C61 F14 104.8(7) .
F15 C61 C57 112.5(7) .
F13 C61 C57 110.9(7) .
F14 C61 C57 110.5(7) .
F16 C62 F17' 128.5(18) .
F16 C62 F18' 45.0(11) .
F17' C62 F18' 111.4(18) .
F16 C62 F17 122.1(17) .
F17' C62 F17 22.7(16) .
F18' C62 F17 124.9(16) .
F16 C62 F16' 59.6(14) .
F17' C62 F16' 105.3(13) .
F18' C62 F16' 103.8(15) .
F17 C62 F16' 83.7(14) .
F16 C62 F18 94.9(15) .
F17' C62 F18 71.9(15) .
F18' C62 F18 50.9(11) .
F17 C62 F18 93.8(15) .
F16' C62 F18 146.1(12) .
F16 C62 C59 117.6(12) .
F17' C62 C59 113.9(17) .
F18' C62 C59 114.2(10) .
F17 C62 C59 115.1(15) .
F16' C62 C59 107.1(10) .
F18 C62 C59 104.5(10) .
C64 C63 C68 114.8(6) .
C64 C63 B1 124.8(6) .
C68 C63 B1 120.1(7) .
C65 C64 C63 122.7(6) .
C65 C64 H64 118.6 .
C63 C64 H64 118.6 .
C66 C65 C64 120.5(6) .
C66 C65 C69 121.9(7) .
C64 C65 C69 117.5(7) .
C65 C66 C67 119.4(7) .
C65 C66 H66 120.3 .
C67 C66 H66 120.3 .
C68 C67 C66 119.3(7) .
C68 C67 C70 121.4(7) .
C66 C67 C70 119.3(7) .
C67 C68 C63 123.3(7) .
C67 C68 H68 118.4 .
C63 C68 H68 118.4 .
F19 C69 F21 107.4(8) .
F19 C69 F20 103.2(7) .
F21 C69 F20 104.5(8) .
F19 C69 C65 114.7(7) .
F21 C69 C65 113.8(7) .
F20 C69 C65 112.3(7) .
F24' C70 F23 115(2) .
F24' C70 F22 78.9(16) .
F23 C70 F22 110.8(18) .
F24' C70 F22' 110.1(17) .
F23 C70 F22' 83.5(15) .
F22 C70 F22' 34.8(9) .
F24' C70 F23' 105(2) .
F23 C70 F23' 19.7(19) .
F22 C70 F23' 127.4(16) .
F22' C70 F23' 103.0(14) .
F24' C70 F24 18(2) .
F23 C70 F24 106(2) .
F22 C70 F24 97.2(17) .
F22' C70 F24 126.7(16) .
F23' C70 F24 92(2) .
F24' C70 C67 115(2) .
F23 C70 C67 117.2(18) .
F22 C70 C67 114.3(10) .
F22' C70 C67 112.2(9) .
F23' C70 C67 111.1(15) .
F24 C70 C67 109.1(17) .
C1S C2S O1S 92.9(14) .
C1S C2S C2S 120(2) 7
O1S C2S C2S 53.9(11) 7
C2S O1S C2S 72(2) 7
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C31 2.130(8) .
Ir1 C32 2.138(9) .
Ir1 N1 2.153(6) .
Ir1 C36 2.200(7) .
Ir1 C35 2.225(7) .
Ir1 P1 2.3005(18) .
P1 C19 1.823(8) .
P1 C1 1.828(8) .
P1 C25 1.836(8) .
N1 C10 1.271(11) .
N1 C12 1.470(10) .
O1 C10 1.335(10) .
O1 C11 1.447(11) .
C1 C2 1.308(11) .
C1 C5 1.533(12) .
C2 C3 1.501(12) .
C2 H2 0.9500 .
C3 C4 1.518(13) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.549(11) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C9 1.528(11) .
C5 C6 1.550(12) .
C6 C7 1.549(14) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.488(14) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.316(12) .
C8 H8 0.9500 .
C9 C10 1.472(12) .
C11 C12 1.561(13) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.513(11) .
C12 H12 1.0000 .
C13 C14 1.377(12) .
C13 C18 1.382(12) .
C14 C15 1.379(13) .
C14 H14 0.9500 .
C15 C16 1.381(15) .
C15 H15 0.9500 .
C16 C17 1.370(14) .
C16 H16 0.9500 .
C17 C18 1.406(13) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.374(12) .
C19 C24 1.390(11) .
C20 C21 1.380(11) .
C20 H20 0.9500 .
C21 C22 1.372(12) .
C21 H21 0.9500 .
C22 C23 1.370(14) .
C22 H22 0.9500 .
C23 C24 1.383(12) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C26 1.382(12) .
C25 C30 1.399(12) .
C26 C27 1.386(13) .
C26 H26 0.9500 .
C27 C28 1.378(14) .
C27 H27 0.9500 .
C28 C29 1.364(14) .
C28 H28 0.9500 .
C29 C30 1.370(13) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.433(13) .
C31 C38 1.506(12) .
C31 H31A 1.0000 .
C32 C33 1.507(12) .
C32 H32 1.0000 .
C33 C34 1.528(12) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.504(12) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.384(13) .
C35 H35A 1.0000 .
C36 C37 1.487(12) .
C36 H36A 1.0000 .
C37 C38 1.538(13) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
B1 C39 1.624(10) .
B1 C55 1.635(10) .
B1 C63 1.637(10) .
B1 C47 1.662(10) .
F1 C45 1.370(14) .
F2 C45 1.377(15) .
F3 C45 1.338(15) .
F1' C45 1.372(15) .
F2' C45 1.373(15) .
F3' C45 1.383(15) .
F4 C46 1.345(12) .
F5 C46 1.309(12) .
F6 C46 1.333(12) .
F7 C53 1.24(4) .
F8 C53 1.42(2) .
F9 C53 1.24(2) .
F7' C53 1.37(4) .
F8' C53 1.250(18) .
F9' C53 1.42(2) .
F10 C54 1.328(11) .
F11 C54 1.330(11) .
F12 C54 1.324(10) .
F13 C61 1.336(10) .
F14 C61 1.353(11) .
F15 C61 1.296(9) .
F16 C62 1.25(2) .
F17 C62 1.31(3) .
F18 C62 1.51(2) .
F16' C62 1.418(17) .
F17' C62 1.25(3) .
F18' C62 1.255(17) .
F19 C69 1.305(10) .
F20 C69 1.331(10) .
F21 C69 1.321(10) .
F22 C70 1.317(19) .
F23 C70 1.27(3) .
F24 C70 1.43(3) .
F22' C70 1.347(17) .
F23' C70 1.36(3) .
F24' C70 1.26(4) .
C39 C44 1.390(11) .
C39 C40 1.400(12) .
C40 C41 1.394(12) .
C40 H40 0.9500 .
C41 C42 1.387(14) .
C41 C45 1.508(13) .
C42 C43 1.396(13) .
C42 H42 0.9500 .
C43 C44 1.397(12) .
C43 C46 1.522(13) .
C44 H44 0.9500 .
C47 C48 1.397(10) .
C47 C52 1.399(10) .
C48 C49 1.365(11) .
C48 H48 0.9500 .
C49 C50 1.388(12) .
C49 C53 1.506(12) .
C50 C51 1.391(11) .
C50 H50 0.9500 .
C51 C52 1.388(11) .
C51 C54 1.498(11) .
C52 H52 0.9500 .
C55 C56 1.393(11) .
C55 C60 1.397(10) .
C56 C57 1.386(10) .
C56 H56 0.9500 .
C57 C58 1.395(11) .
C57 C61 1.531(12) .
C58 C59 1.354(12) .
C58 H58 0.9500 .
C59 C60 1.392(11) .
C59 C62 1.517(13) .
C60 H60 0.9500 .
C63 C64 1.399(11) .
C63 C68 1.416(11) .
C64 C65 1.386(11) .
C64 H64 0.9500 .
C65 C66 1.381(11) .
C65 C69 1.481(11) .
C66 C67 1.389(11) .
C66 H66 0.9500 .
C67 C68 1.386(11) .
C67 C70 1.482(11) .
C68 H68 0.9500 .
C2S C1S 1.233(18) .
C2S O1S 1.445(18) .
C2S C2S 1.70(5) 7
O1S C2S 1.445(18) 7
