#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/58/4085859.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_4085859
loop_
_publ_author_name
'Chang, Yung-Hung'
'Takeuchi, Katsuhiko'
'Wakioka, Masayuki'
'Ozawa, Fumiyuki'
_publ_section_title
;
 C--H Bond Cleavage of Acetonitrile by Iridium Complexes Bearing
 PNP-Pincer-Type Phosphaalkene Ligands
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              1957
_journal_paper_doi               10.1021/acs.organomet.5b00207
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C47 H70 Ir N2 O0.5 P2'
_chemical_formula_weight         925.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.4009(11)
_cell_angle_beta                 106.9950(12)
_cell_angle_gamma                97.6730(11)
_cell_formula_units_Z            2
_cell_length_a                   10.6659(10)
_cell_length_b                   15.0024(14)
_cell_length_c                   15.2321(15)
_cell_measurement_reflns_used    9322
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      31.1116
_cell_measurement_theta_min      2.6963
_cell_volume                     2247.2(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18396
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    3.076
_exptl_absorpt_correction_T_max  0.8613
_exptl_absorpt_correction_T_min  0.7720
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             954
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         9898
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0182P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0477
_refine_ls_wR_factor_ref         0.0487
_reflns_number_gt                9066
_reflns_number_total             9898
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00207_si_002.cif
_cod_data_source_block           complex_4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4085859--4085860.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C47 H70 Ir N2 O0.50 P2'
_cod_database_code               4085859
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.762651(7) 0.566185(5) 0.718962(5) 0.01238(3) Uani 1 1 d . . .
P1 P 0.81086(6) 0.67522(4) 0.64211(4) 0.01474(12) Uani 1 1 d . . .
P2 P 0.66126(6) 0.47271(4) 0.78388(4) 0.01551(12) Uani 1 1 d . . .
N1 N 0.56423(17) 0.56901(12) 0.64755(12) 0.0128(4) Uani 1 1 d . . .
N2 N 1.0250(2) 0.45358(14) 0.64627(14) 0.0250(4) Uani 1 1 d . . .
C1 C 0.6449(2) 0.66713(15) 0.55416(15) 0.0190(5) Uani 1 1 d . . .
H1 H 0.6295 0.7303 0.5510 0.023 Uiso 1 1 calc R . .
H1A H 0.6448 0.6355 0.4912 0.023 Uiso 1 1 calc R . .
C2 C 0.4961(2) 0.46817(16) 0.73831(15) 0.0199(5) Uani 1 1 d . . .
H2 H 0.4317 0.4339 0.7577 0.024 Uiso 1 1 calc R . .
C3 C 0.5327(2) 0.61552(15) 0.57742(15) 0.0166(5) Uani 1 1 d . . .
C4 C 0.4005(2) 0.61496(16) 0.52727(17) 0.0238(5) Uani 1 1 d . . .
H4 H 0.3813 0.6470 0.4780 0.029 Uiso 1 1 calc R . .
C5 C 0.2972(2) 0.56809(16) 0.54871(17) 0.0264(6) Uani 1 1 d . . .
H5 H 0.2069 0.5679 0.5149 0.032 Uiso 1 1 calc R . .
C6 C 0.3270(2) 0.52152(16) 0.61974(16) 0.0221(5) Uani 1 1 d . . .
H6 H 0.2570 0.4901 0.6364 0.027 Uiso 1 1 calc R . .
C7 C 0.4608(2) 0.52036(15) 0.66774(15) 0.0167(5) Uani 1 1 d . . .
C8 C 0.9605(2) 0.55057(17) 0.78037(15) 0.0194(5) Uani 1 1 d . . .
H8 H 1.0213 0.6118 0.8061 0.023 Uiso 1 1 calc R . .
H8A H 0.9660 0.5185 0.8324 0.023 Uiso 1 1 calc R . .
C9 C 0.9978(2) 0.49578(16) 0.70582(16) 0.0184(5) Uani 1 1 d . . .
C10 C 0.8900(2) 0.79917(15) 0.68966(15) 0.0163(5) Uani 1 1 d . A .
C11 C 0.9789(2) 0.82270(15) 0.64125(15) 0.0173(5) Uani 1 1 d . . .
C12 C 1.0607(2) 0.90944(16) 0.66730(16) 0.0218(5) Uani 1 1 d . A .
H12 H 1.1201 0.9235 0.6336 0.026 Uiso 1 1 calc R . .
C13 C 1.0567(2) 0.97599(16) 0.74206(16) 0.0235(5) Uani 1 1 d . . .
C14 C 0.9645(2) 0.95330(16) 0.78688(16) 0.0224(5) Uani 1 1 d . A .
H14 H 0.9594 0.9994 0.8368 0.027 Uiso 1 1 calc R . .
C15 C 0.8791(2) 0.86761(15) 0.76363(15) 0.0157(4) Uani 1 1 d . . .
C16 C 0.9793(2) 0.75000(15) 0.55704(15) 0.0186(5) Uani 1 1 d . . .
C17 C 0.9272(2) 0.65711(15) 0.57592(15) 0.0166(4) Uani 1 1 d . . .
H17 H 1.0029 0.6331 0.6127 0.020 Uiso 1 1 calc R . .
H17A H 0.8810 0.6113 0.5154 0.020 Uiso 1 1 calc R . .
C18 C 0.8852(3) 0.76608(17) 0.46632(16) 0.0275(6) Uani 1 1 d . . .
H18 H 0.7957 0.7651 0.4717 0.041 Uiso 1 1 calc R . .
H18A H 0.8804 0.7172 0.4126 0.041 Uiso 1 1 calc R . .
H18B H 0.9193 0.8263 0.4567 0.041 Uiso 1 1 calc R . .
C19 C 1.1181(2) 0.75161(17) 0.54680(17) 0.0275(6) Uani 1 1 d . . .
H19 H 1.1494 0.8106 0.5336 0.041 Uiso 1 1 calc R . .
H19A H 1.1131 0.7007 0.4947 0.041 Uiso 1 1 calc R . .
H19B H 1.1806 0.7445 0.6055 0.041 Uiso 1 1 calc R . .
C20A C 1.1683(5) 1.0652(3) 0.7808(4) 0.0166(11) Uiso 0.50 1 d P A 1
C21A C 1.1310(5) 1.1196(4) 0.7044(4) 0.0281(11) Uiso 0.50 1 d P A 1
H21A H 1.1928 1.1795 0.7242 0.042 Uiso 0.50 1 calc PR A 1
H21B H 1.0394 1.1295 0.6947 0.042 Uiso 0.50 1 calc PR A 1
H21C H 1.1368 1.0846 0.6453 0.042 Uiso 0.50 1 calc PR A 1
C22A C 1.3094(5) 1.0487(4) 0.7952(4) 0.0314(12) Uiso 0.50 1 d P A 1
H22A H 1.3719 1.1083 0.8145 0.047 Uiso 0.50 1 calc PR A 1
H22B H 1.3143 1.0131 0.7361 0.047 Uiso 0.50 1 calc PR A 1
H22C H 1.3331 1.0142 0.8445 0.047 Uiso 0.50 1 calc PR A 1
C23A C 1.1610(5) 1.1244(3) 0.8721(3) 0.0195(11) Uiso 0.50 1 d P A 1
H23A H 1.1766 1.0894 0.9215 0.029 Uiso 0.50 1 calc PR A 1
H23B H 1.0723 1.1403 0.8605 0.029 Uiso 0.50 1 calc PR A 1
H23C H 1.2294 1.1812 0.8926 0.029 Uiso 0.50 1 calc PR A 1
C20B C 1.1294(5) 1.0778(3) 0.7650(3) 0.0149(11) Uiso 0.50 1 d P A 2
C21B C 1.2392(5) 1.0877(4) 0.7194(3) 0.0300(12) Uiso 0.50 1 d P A 2
H21D H 1.3020 1.0477 0.7403 0.045 Uiso 0.50 1 calc PR A 2
H21E H 1.2871 1.1521 0.7382 0.045 Uiso 0.50 1 calc PR A 2
H21F H 1.1988 1.0695 0.6506 0.045 Uiso 0.50 1 calc PR A 2
C22B C 1.0375(5) 1.1452(3) 0.7349(3) 0.0267(11) Uiso 0.50 1 d P A 2
H22D H 0.9947 1.1279 0.6662 0.040 Uiso 0.50 1 calc PR A 2
H22E H 1.0905 1.2082 0.7535 0.040 Uiso 0.50 1 calc PR A 2
H22F H 0.9686 1.1424 0.7656 0.040 Uiso 0.50 1 calc PR A 2
C23B C 1.1998(6) 1.1051(4) 0.8731(4) 0.0277(13) Uiso 0.50 1 d P A 2
H23D H 1.1325 1.1081 0.9051 0.042 Uiso 0.50 1 calc PR A 2
H23E H 1.2593 1.1657 0.8905 0.042 Uiso 0.50 1 calc PR A 2
H23F H 1.2522 1.0589 0.8922 0.042 Uiso 0.50 1 calc PR A 2
C24 C 0.7835(2) 0.85263(15) 0.82059(16) 0.0186(5) Uani 1 1 d . A .
C25 C 0.7710(2) 0.94406(15) 0.87903(16) 0.0244(5) Uani 1 1 d . . .
H25 H 0.7046 0.9315 0.9104 0.037 Uiso 1 1 calc R A .
H25A H 0.7426 0.9854 0.8373 0.037 Uiso 1 1 calc R . .
H25B H 0.8578 0.9735 0.9266 0.037 Uiso 1 1 calc R . .
C26 C 0.8358(2) 0.79252(16) 0.88918(16) 0.0232(5) Uani 1 1 d . . .
H26 H 0.9255 0.8231 0.9319 0.035 Uiso 1 1 calc R A .
H26A H 0.8397 0.7323 0.8535 0.035 Uiso 1 1 calc R . .
H26B H 0.7756 0.7837 0.9261 0.035 Uiso 1 1 calc R . .
C27 C 0.6421(2) 0.80580(17) 0.75475(16) 0.0245(5) Uani 1 1 d . . .
H27 H 0.6428 0.7428 0.7236 0.037 Uiso 1 1 calc R A .
H27A H 0.6124 0.8412 0.7070 0.037 Uiso 1 1 calc R . .
H27B H 0.5807 0.8035 0.7916 0.037 Uiso 1 1 calc R . .
C28 C 0.6904(2) 0.40685(15) 0.87613(15) 0.0174(5) Uani 1 1 d . B .
C29 C 0.7109(2) 0.45203(14) 0.97137(15) 0.0137(4) Uani 1 1 d . . .
C30 C 0.7080(2) 0.39589(15) 1.03549(15) 0.0145(4) Uani 1 1 d . . .
H30 H 0.7206 0.4250 1.0991 0.017 Uiso 1 1 calc R . .
C31 C 0.6877(2) 0.30060(15) 1.01094(15) 0.0165(5) Uani 1 1 d . . .
C32 C 0.6792(2) 0.25999(15) 0.91958(16) 0.0236(5) Uani 1 1 d . B .
H32 H 0.6679 0.1946 0.9029 0.028 Uiso 1 1 calc R . .
C33 C 0.6862(2) 0.30855(14) 0.84944(14) 0.0172(5) Uani 1 1 d U . .
C34 C 0.7417(2) 0.55841(14) 1.00999(14) 0.0141(4) Uani 1 1 d . . .
C35 C 0.6307(2) 0.60613(15) 0.96190(16) 0.0199(5) Uani 1 1 d . . .
H35 H 0.6324 0.6074 0.8982 0.030 Uiso 1 1 calc R . .
H35A H 0.6453 0.6695 0.9987 0.030 Uiso 1 1 calc R . .
H35B H 0.5436 0.5719 0.9581 0.030 Uiso 1 1 calc R . .
C36 C 0.8760(2) 0.59955(15) 0.99982(15) 0.0177(5) Uani 1 1 d . . .
H36 H 0.8670 0.5906 0.9328 0.027 Uiso 1 1 calc R . .
H36A H 0.9458 0.5684 1.0306 0.027 Uiso 1 1 calc R . .
H36B H 0.9005 0.6658 1.0297 0.027 Uiso 1 1 calc R . .
C37 C 0.7591(2) 0.58486(16) 1.11619(15) 0.0221(5) Uani 1 1 d . . .
H37 H 0.7805 0.6523 1.1382 0.033 Uiso 1 1 calc R . .
H37A H 0.8319 0.5586 1.1514 0.033 Uiso 1 1 calc R . .
H37B H 0.6759 0.5604 1.1264 0.033 Uiso 1 1 calc R . .
C38 C 0.6808(2) 0.23981(15) 1.08098(15) 0.0171(5) Uani 1 1 d . . .
C39 C 0.6814(2) 0.29511(16) 1.17620(16) 0.0215(5) Uani 1 1 d . . .
H39 H 0.7643 0.3416 1.2052 0.032 Uiso 1 1 calc R . .
H39A H 0.6755 0.2532 1.2179 0.032 Uiso 1 1 calc R . .
H39B H 0.6046 0.3259 1.1664 0.032 Uiso 1 1 calc R . .
C40 C 0.8014(2) 0.19144(17) 1.09790(17) 0.0245(5) Uani 1 1 d . . .
H40 H 0.7974 0.1512 1.0384 0.037 Uiso 1 1 calc R . .
H40A H 0.7990 0.1543 1.1443 0.037 Uiso 1 1 calc R . .
H40B H 0.8844 0.2380 1.1218 0.037 Uiso 1 1 calc R . .
C41 C 0.5516(2) 0.16560(16) 1.03979(17) 0.0253(5) Uani 1 1 d . . .
H41 H 0.4741 0.1956 1.0278 0.038 Uiso 1 1 calc R . .
H41A H 0.5474 0.1271 1.0848 0.038 Uiso 1 1 calc R . .
H41B H 0.5511 0.1268 0.9805 0.038 Uiso 1 1 calc R . .
C42A C 0.7042(7) 0.2567(3) 0.7569(4) 0.0136(13) Uiso 0.472(11) 1 d P B 1
C43A C 0.8176(7) 0.3074(4) 0.7309(4) 0.0190(14) Uiso 0.472(11) 1 d P B 1
H43A H 0.8005 0.3685 0.7229 0.029 Uiso 0.472(11) 1 calc PR B 1
H43B H 0.8223 0.2716 0.6718 0.029 Uiso 0.472(11) 1 calc PR B 1
H43C H 0.9025 0.3145 0.7814 0.029 Uiso 0.472(11) 1 calc PR B 1
C44A C 0.7383(8) 0.1605(4) 0.7641(4) 0.0272(16) Uiso 0.472(11) 1 d P B 1
H44A H 0.8208 0.1679 0.8168 0.041 Uiso 0.472(11) 1 calc PR B 1
H44B H 0.7506 0.1307 0.7053 0.041 Uiso 0.472(11) 1 calc PR B 1
H44C H 0.6649 0.1220 0.7749 0.041 Uiso 0.472(11) 1 calc PR B 1
C45A C 0.5687(7) 0.2398(4) 0.6775(4) 0.0245(15) Uiso 0.472(11) 1 d P B 1
H45A H 0.4980 0.2090 0.6971 0.037 Uiso 0.472(11) 1 calc PR B 1
H45B H 0.5732 0.2006 0.6201 0.037 Uiso 0.472(11) 1 calc PR B 1
H45C H 0.5490 0.2991 0.6650 0.037 Uiso 0.472(11) 1 calc PR B 1
C42B C 0.6576(7) 0.2532(3) 0.7496(3) 0.0155(12) Uiso 0.528(11) 1 d P B 2
C43B C 0.7731(7) 0.2970(4) 0.7178(4) 0.0217(13) Uiso 0.528(11) 1 d P B 2
H43D H 0.7743 0.2565 0.6601 0.033 Uiso 0.528(11) 1 calc PR B 2
H43E H 0.8588 0.3047 0.7678 0.033 Uiso 0.528(11) 1 calc PR B 2
H43F H 0.7589 0.3575 0.7057 0.033 Uiso 0.528(11) 1 calc PR B 2
C44B C 0.6766(7) 0.1537(3) 0.7515(3) 0.0200(13) Uiso 0.528(11) 1 d P B 2
H44D H 0.6020 0.1203 0.7655 0.030 Uiso 0.528(11) 1 calc PR B 2
H44E H 0.7608 0.1550 0.8002 0.030 Uiso 0.528(11) 1 calc PR B 2
H44F H 0.6789 0.1224 0.6898 0.030 Uiso 0.528(11) 1 calc PR B 2
C45B C 0.5217(7) 0.2472(4) 0.6755(4) 0.0267(14) Uiso 0.528(11) 1 d P B 2
H45D H 0.5186 0.2098 0.6148 0.040 Uiso 0.528(11) 1 calc PR B 2
H45E H 0.5097 0.3095 0.6687 0.040 Uiso 0.528(11) 1 calc PR B 2
H45F H 0.4501 0.2185 0.6956 0.040 Uiso 0.528(11) 1 calc PR B 2
O1 O 0.5000 1.0000 0.5000 0.0413(7) Uani 1 2 d S . .
C46 C 0.6142(7) 1.0223(5) 0.4815(4) 0.0505(17) Uani 0.50 1 d P . .
H46 H 0.6504 1.0896 0.5048 0.061 Uiso 0.50 1 calc PR . .
H46A H 0.5981 1.0057 0.4126 0.061 Uiso 0.50 1 calc PR . .
C47 C 0.715(2) 0.9673(17) 0.5326(15) 0.068(6) Uani 0.50 1 d P . .
H47 H 0.7146 0.9736 0.5978 0.102 Uiso 0.50 1 calc PR . .
H47A H 0.8045 0.9917 0.5326 0.102 Uiso 0.50 1 calc PR . .
H47B H 0.6877 0.9019 0.4996 0.102 Uiso 0.50 1 calc PR . .
C48 C 0.3906(7) 1.0452(4) 0.4442(4) 0.0434(16) Uani 0.50 1 d P . .
H48 H 0.4195 1.1133 0.4623 0.052 Uiso 0.50 1 calc PR . .
H48A H 0.3742 1.0242 0.3757 0.052 Uiso 0.50 1 calc PR . .
C49 C 0.273(3) 1.0189(19) 0.4656(16) 0.081(7) Uani 0.50 1 d P . .
H49 H 0.2479 0.9513 0.4512 0.122 Uiso 0.50 1 calc PR . .
H49A H 0.1999 1.0435 0.4277 0.122 Uiso 0.50 1 calc PR . .
H49B H 0.2880 1.0438 0.5328 0.122 Uiso 0.50 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
N1 Ir1 C8 174.00(7) . .
N1 Ir1 P2 80.62(5) . .
C8 Ir1 P2 98.73(7) . .
N1 Ir1 P1 84.13(5) . .
C8 Ir1 P1 97.01(7) . .
P2 Ir1 P1 163.80(2) . .
C17 P1 C10 91.78(10) . .
C17 P1 C1 106.77(10) . .
C10 P1 C1 108.08(10) . .
C17 P1 Ir1 117.86(7) . .
C10 P1 Ir1 129.61(7) . .
C1 P1 Ir1 101.26(7) . .
C2 P2 C28 108.99(11) . .
C2 P2 Ir1 107.32(8) . .
C28 P2 Ir1 143.35(8) . .
C3 N1 C7 118.16(18) . .
C3 N1 Ir1 121.30(14) . .
C7 N1 Ir1 120.48(14) . .
C3 C1 P1 112.60(15) . .
C3 C1 H1 109.1 . .
P1 C1 H1 109.1 . .
C3 C1 H1A 109.1 . .
P1 C1 H1A 109.1 . .
H1 C1 H1A 107.8 . .
C7 C2 P2 114.32(16) . .
C7 C2 H2 122.8 . .
P2 C2 H2 122.8 . .
N1 C3 C4 121.6(2) . .
N1 C3 C1 118.28(18) . .
C4 C3 C1 120.1(2) . .
C5 C4 C3 120.3(2) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C6 C5 C4 119.0(2) . .
C6 C5 H5 120.5 . .
C4 C5 H5 120.5 . .
C5 C6 C7 120.0(2) . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
N1 C7 C6 120.9(2) . .
N1 C7 C2 117.19(19) . .
C6 C7 C2 121.9(2) . .
C9 C8 Ir1 106.93(14) . .
C9 C8 H8 110.3 . .
Ir1 C8 H8 110.3 . .
C9 C8 H8A 110.3 . .
Ir1 C8 H8A 110.3 . .
H8 C8 H8A 108.6 . .
N2 C9 C8 178.6(2) . .
C11 C10 C15 119.12(19) . .
C11 C10 P1 108.57(15) . .
C15 C10 P1 132.27(16) . .
C12 C11 C10 121.3(2) . .
C12 C11 C16 121.04(19) . .
C10 C11 C16 117.60(19) . .
C11 C12 C13 120.7(2) . .
C11 C12 H12 119.7 . .
C13 C12 H12 119.7 . .
C12 C13 C14 117.5(2) . .
C12 C13 C20B 122.9(3) . .
C14 C13 C20B 118.6(3) . .
C12 C13 C20A 118.6(3) . .
C14 C13 C20A 123.2(3) . .
C20B C13 C20A 18.3(2) . .
C13 C14 C15 124.5(2) . .
C13 C14 H14 117.8 . .
C15 C14 H14 117.8 . .
C14 C15 C10 116.76(19) . .
C14 C15 C24 118.40(19) . .
C10 C15 C24 124.82(19) . .
C11 C16 C19 113.35(19) . .
C11 C16 C18 109.12(19) . .
C19 C16 C18 108.49(19) . .
C11 C16 C17 104.63(17) . .
C19 C16 C17 110.25(19) . .
C18 C16 C17 111.00(19) . .
C16 C17 P1 108.60(15) . .
C16 C17 H17 110.0 . .
P1 C17 H17 110.0 . .
C16 C17 H17A 110.0 . .
P1 C17 H17A 110.0 . .
H17 C17 H17A 108.4 . .
C16 C18 H18 109.5 . .
C16 C18 H18A 109.5 . .
H18 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C19 H19 109.5 . .
C16 C19 H19A 109.5 . .
H19 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
H19 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C22A C20A C21A 109.7(4) . .
C22A C20A C23A 109.8(4) . .
C21A C20A C23A 107.1(4) . .
C22A C20A C13 115.0(4) . .
C21A C20A C13 103.1(4) . .
C23A C20A C13 111.7(4) . .
C21B C20B C22B 107.9(4) . .
C21B C20B C13 111.2(4) . .
C22B C20B C13 114.5(4) . .
C21B C20B C23B 106.8(4) . .
C22B C20B C23B 110.2(4) . .
C13 C20B C23B 106.0(4) . .
C20B C21B H21D 109.5 . .
C20B C21B H21E 109.5 . .
H21D C21B H21E 109.5 . .
C20B C21B H21F 109.5 . .
H21D C21B H21F 109.5 . .
H21E C21B H21F 109.5 . .
C20B C22B H22D 109.5 . .
C20B C22B H22E 109.5 . .
H22D C22B H22E 109.5 . .
C20B C22B H22F 109.5 . .
H22D C22B H22F 109.5 . .
H22E C22B H22F 109.5 . .
C20B C23B H23D 109.5 . .
C20B C23B H23E 109.5 . .
H23D C23B H23E 109.5 . .
C20B C23B H23F 109.5 . .
H23D C23B H23F 109.5 . .
H23E C23B H23F 109.5 . .
C26 C24 C27 109.68(19) . .
C26 C24 C25 107.72(18) . .
C27 C24 C25 106.66(19) . .
C26 C24 C15 109.50(19) . .
C27 C24 C15 110.78(17) . .
C25 C24 C15 112.41(18) . .
C24 C25 H25 109.5 . .
C24 C25 H25A 109.5 . .
H25 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C26 H26 109.5 . .
C24 C26 H26A 109.5 . .
H26 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C27 H27 109.5 . .
C24 C27 H27A 109.5 . .
H27 C27 H27A 109.5 . .
C24 C27 H27B 109.5 . .
H27 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C29 C28 C33 121.26(19) . .
C29 C28 P2 119.83(16) . .
C33 C28 P2 118.85(16) . .
C30 C29 C28 117.31(19) . .
C30 C29 C34 117.80(18) . .
C28 C29 C34 124.84(18) . .
C31 C30 C29 123.4(2) . .
C31 C30 H30 118.3 . .
C29 C30 H30 118.3 . .
C30 C31 C32 117.3(2) . .
C30 C31 C38 122.97(19) . .
C32 C31 C38 119.67(19) . .
C31 C32 C33 124.9(2) . .
C31 C32 H32 117.6 . .
C33 C32 H32 117.6 . .
C32 C33 C28 114.90(19) . .
C32 C33 C42B 118.2(2) . .
C28 C33 C42B 125.3(2) . .
C32 C33 C42A 119.1(3) . .
C28 C33 C42A 125.7(2) . .
C42B C33 C42A 17.5(2) . .
C35 C34 C37 105.50(18) . .
C35 C34 C36 110.35(17) . .
C37 C34 C36 106.30(17) . .
C35 C34 C29 113.57(17) . .
C37 C34 C29 111.91(17) . .
C36 C34 C29 108.96(17) . .
C34 C35 H35 109.5 . .
C34 C35 H35A 109.5 . .
H35 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C36 H36 109.5 . .
C34 C36 H36A 109.5 . .
H36 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
H36 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C34 C37 H37 109.5 . .
C34 C37 H37A 109.5 . .
H37 C37 H37A 109.5 . .
C34 C37 H37B 109.5 . .
H37 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C39 C38 C31 112.69(18) . .
C39 C38 C41 107.71(18) . .
C31 C38 C41 109.72(17) . .
C39 C38 C40 108.70(18) . .
C31 C38 C40 109.25(18) . .
C41 C38 C40 108.69(19) . .
C38 C39 H39 109.5 . .
C38 C39 H39A 109.5 . .
H39 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C40 H40 109.5 . .
C38 C40 H40A 109.5 . .
H40 C40 H40A 109.5 . .
C38 C40 H40B 109.5 . .
H40 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C38 C41 H41 109.5 . .
C38 C41 H41A 109.5 . .
H41 C41 H41A 109.5 . .
C38 C41 H41B 109.5 . .
H41 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C43A C42A C45A 111.5(4) . .
C43A C42A C44A 105.2(5) . .
C45A C42A C44A 106.9(4) . .
C43A C42A C33 113.8(4) . .
C45A C42A C33 107.4(4) . .
C44A C42A C33 111.9(4) . .
C33 C42B C45B 119.0(4) . .
C33 C42B C44B 109.7(3) . .
C45B C42B C44B 107.4(4) . .
C33 C42B C43B 104.4(4) . .
C45B C42B C43B 110.2(4) . .
C44B C42B C43B 105.4(4) . .
C42B C43B H43D 109.5 . .
C42B C43B H43E 109.5 . .
H43D C43B H43E 109.5 . .
C42B C43B H43F 109.5 . .
H43D C43B H43F 109.5 . .
H43E C43B H43F 109.5 . .
C42B C44B H44D 109.5 . .
C42B C44B H44E 109.5 . .
H44D C44B H44E 109.5 . .
C42B C44B H44F 109.5 . .
H44D C44B H44F 109.5 . .
H44E C44B H44F 109.5 . .
C42B C45B H45D 109.5 . .
C42B C45B H45E 109.5 . .
H45D C45B H45E 109.5 . .
C42B C45B H45F 109.5 . .
H45D C45B H45F 109.5 . .
H45E C45B H45F 109.5 . .
C46 O1 C46 180.0(2) 2_676 .
C46 O1 C48 110.4(4) 2_676 2_676
C46 O1 C48 69.6(4) . 2_676
C46 O1 C48 69.6(4) 2_676 .
C46 O1 C48 110.4(4) . .
C48 O1 C48 180.000(3) 2_676 .
O1 C46 C47 107.2(11) . .
O1 C46 H46 110.3 . .
C47 C46 H46 110.3 . .
O1 C46 H46A 110.3 . .
C47 C46 H46A 110.3 . .
H46 C46 H46A 108.5 . .
C46 C47 H47 109.5 . .
C46 C47 H47A 109.5 . .
H47 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
H47 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C49 C48 O1 108.0(11) . .
C49 C48 H48 110.1 . .
O1 C48 H48 110.1 . .
C49 C48 H48A 110.1 . .
O1 C48 H48A 110.1 . .
H48 C48 H48A 108.4 . .
C48 C49 H49 109.5 . .
C48 C49 H49A 109.5 . .
H49 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
H49 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 N1 2.0878(17) .
Ir1 C8 2.107(2) .
Ir1 P2 2.1988(6) .
Ir1 P1 2.2647(6) .
P1 C17 1.831(2) .
P1 C10 1.853(2) .
P1 C1 1.855(2) .
P2 C2 1.681(2) .
P2 C28 1.837(2) .
N1 C3 1.365(3) .
N1 C7 1.382(3) .
N2 C9 1.142(3) .
C1 C3 1.503(3) .
C1 H1 0.9900 .
C1 H1A 0.9900 .
C2 C7 1.434(3) .
C2 H2 0.9500 .
C3 C4 1.392(3) .
C4 C5 1.378(3) .
C4 H4 0.9500 .
C5 C6 1.375(3) .
C5 H5 0.9500 .
C6 C7 1.404(3) .
C6 H6 0.9500 .
C8 C9 1.462(3) .
C8 H8 0.9900 .
C8 H8A 0.9900 .
C10 C11 1.407(3) .
C10 C15 1.424(3) .
C11 C12 1.386(3) .
C11 C16 1.528(3) .
C12 C13 1.387(3) .
C12 H12 0.9500 .
C13 C14 1.392(3) .
C13 C20B 1.546(5) .
C13 C20A 1.561(5) .
C14 C15 1.393(3) .
C14 H14 0.9500 .
C15 C24 1.539(3) .
C16 C19 1.530(3) .
C16 C18 1.533(3) .
C16 C17 1.538(3) .
C17 H17 0.9900 .
C17 H17A 0.9900 .
C18 H18 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C19 H19 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C20A C22A 1.516(7) .
C20A C21A 1.529(7) .
C20A C23A 1.538(7) .
C21A H21A 0.9800 .
C21A H21B 0.9800 .
C21A H21C 0.9800 .
C22A H22A 0.9800 .
C22A H22B 0.9800 .
C22A H22C 0.9800 .
C23A H23A 0.9800 .
C23A H23B 0.9800 .
C23A H23C 0.9800 .
C20B C21B 1.530(7) .
C20B C22B 1.537(7) .
C20B C23B 1.547(7) .
C21B H21D 0.9800 .
C21B H21E 0.9800 .
C21B H21F 0.9800 .
C22B H22D 0.9800 .
C22B H22E 0.9800 .
C22B H22F 0.9800 .
C23B H23D 0.9800 .
C23B H23E 0.9800 .
C23B H23F 0.9800 .
C24 C26 1.533(3) .
C24 C27 1.534(3) .
C24 C25 1.539(3) .
C25 H25 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C26 H26 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C27 H27 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C28 C29 1.425(3) .
C28 C33 1.448(3) .
C29 C30 1.404(3) .
C29 C34 1.552(3) .
C30 C31 1.381(3) .
C30 H30 0.9500 .
C31 C32 1.386(3) .
C31 C38 1.534(3) .
C32 C33 1.411(3) .
C32 H32 0.9500 .
C33 C42B 1.517(5) .
C33 C42A 1.559(6) .
C34 C35 1.536(3) .
C34 C37 1.543(3) .
C34 C36 1.545(3) .
C35 H35 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C36 H36 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C37 H37 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C38 C39 1.534(3) .
C38 C41 1.538(3) .
C38 C40 1.539(3) .
C39 H39 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C40 H40 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C41 H41 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C42A C43A 1.530(7) .
C42A C45A 1.544(7) .
C42A C44A 1.550(7) .
C43A H43A 0.9800 .
C43A H43B 0.9800 .
C43A H43C 0.9800 .
C44A H44A 0.9800 .
C44A H44B 0.9800 .
C44A H44C 0.9800 .
C45A H45A 0.9800 .
C45A H45B 0.9800 .
C45A H45C 0.9800 .
C42B C45B 1.535(7) .
C42B C44B 1.536(6) .
C42B C43B 1.560(7) .
C43B H43D 0.9800 .
C43B H43E 0.9800 .
C43B H43F 0.9800 .
C44B H44D 0.9800 .
C44B H44E 0.9800 .
C44B H44F 0.9800 .
C45B H45D 0.9800 .
C45B H45E 0.9800 .
C45B H45F 0.9800 .
O1 C46 1.342(7) 2_676
O1 C46 1.342(7) .
O1 C48 1.543(6) 2_676
O1 C48 1.543(6) .
C46 C47 1.55(2) .
C46 H46 0.9900 .
C46 H46A 0.9900 .
C47 H47 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C48 C49 1.42(3) .
C48 H48 0.9900 .
C48 H48A 0.9900 .
C49 H49 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
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
N1 Ir1 P1 C17 -128.27(10) .
C8 Ir1 P1 C17 45.80(10) .
P2 Ir1 P1 C17 -148.01(10) .
N1 Ir1 P1 C10 112.85(11) .
C8 Ir1 P1 C10 -73.08(11) .
P2 Ir1 P1 C10 93.11(12) .
N1 Ir1 P1 C1 -12.29(8) .
C8 Ir1 P1 C1 161.78(10) .
P2 Ir1 P1 C1 -32.03(11) .
N1 Ir1 P2 C2 -2.17(9) .
C8 Ir1 P2 C2 -176.12(10) .
P1 Ir1 P2 C2 17.74(12) .
N1 Ir1 P2 C28 -174.20(14) .
C8 Ir1 P2 C28 11.84(14) .
P1 Ir1 P2 C28 -154.29(13) .
C8 Ir1 N1 C3 -91.4(7) .
P2 Ir1 N1 C3 -175.60(16) .
P1 Ir1 N1 C3 9.88(15) .
C8 Ir1 N1 C7 85.9(7) .
P2 Ir1 N1 C7 1.74(15) .
P1 Ir1 N1 C7 -172.78(16) .
C17 P1 C1 C3 139.43(16) .
C10 P1 C1 C3 -122.96(16) .
Ir1 P1 C1 C3 15.54(17) .
C28 P2 C2 C7 177.64(16) .
Ir1 P2 C2 C7 2.66(18) .
C7 N1 C3 C4 0.3(3) .
Ir1 N1 C3 C4 177.68(16) .
C7 N1 C3 C1 -178.95(18) .
Ir1 N1 C3 C1 -1.6(3) .
P1 C1 C3 N1 -10.5(3) .
P1 C1 C3 C4 170.24(17) .
N1 C3 C4 C5 1.1(3) .
C1 C3 C4 C5 -179.7(2) .
C3 C4 C5 C6 -0.5(4) .
C4 C5 C6 C7 -1.5(3) .
C3 N1 C7 C6 -2.3(3) .
Ir1 N1 C7 C6 -179.70(15) .
C3 N1 C7 C2 176.87(18) .
Ir1 N1 C7 C2 -0.5(3) .
C5 C6 C7 N1 2.9(3) .
C5 C6 C7 C2 -176.2(2) .
P2 C2 C7 N1 -1.5(3) .
P2 C2 C7 C6 177.61(17) .
N1 Ir1 C8 C9 24.3(8) .
P2 Ir1 C8 C9 107.57(15) .
P1 Ir1 C8 C9 -76.30(15) .
Ir1 C8 C9 N2 24(11) .
C17 P1 C10 C11 10.55(17) .
C1 P1 C10 C11 -97.74(17) .
Ir1 P1 C10 C11 139.79(13) .
C17 P1 C10 C15 -167.1(2) .
C1 P1 C10 C15 84.6(2) .
Ir1 P1 C10 C15 -37.8(3) .
C15 C10 C11 C12 3.4(3) .
P1 C10 C11 C12 -174.62(18) .
C15 C10 C11 C16 -175.0(2) .
P1 C10 C11 C16 7.0(2) .
C10 C11 C12 C13 -0.3(4) .
C16 C11 C12 C13 178.0(2) .
C11 C12 C13 C14 -2.4(4) .
C11 C12 C13 C20B -170.7(3) .
C11 C12 C13 C20A 168.6(3) .
C12 C13 C14 C15 2.0(4) .
C20B C13 C14 C15 170.9(3) .
C20A C13 C14 C15 -168.4(3) .
C13 C14 C15 C10 1.0(4) .
C13 C14 C15 C24 179.3(2) .
C11 C10 C15 C14 -3.6(3) .
P1 C10 C15 C14 173.83(19) .
C11 C10 C15 C24 178.2(2) .
P1 C10 C15 C24 -4.4(4) .
C12 C11 C16 C19 36.7(3) .
C10 C11 C16 C19 -144.9(2) .
C12 C11 C16 C18 -84.3(3) .
C10 C11 C16 C18 94.1(2) .
C12 C11 C16 C17 156.9(2) .
C10 C11 C16 C17 -24.8(3) .
C11 C16 C17 P1 30.7(2) .
C19 C16 C17 P1 152.85(16) .
C18 C16 C17 P1 -86.91(19) .
C10 P1 C17 C16 -24.65(16) .
C1 P1 C17 C16 84.84(17) .
Ir1 P1 C17 C16 -162.20(12) .
C12 C13 C20A C22A -45.5(5) .
C14 C13 C20A C22A 124.9(4) .
C20B C13 C20A C22A -154.3(12) .
C12 C13 C20A C21A 73.8(4) .
C14 C13 C20A C21A -115.8(4) .
C20B C13 C20A C21A -35.0(8) .
C12 C13 C20A C23A -171.5(3) .
C14 C13 C20A C23A -1.2(6) .
C20B C13 C20A C23A 79.7(10) .
C12 C13 C20B C21B -19.1(5) .
C14 C13 C20B C21B 172.7(3) .
C20A C13 C20B C21B 62.8(9) .
C12 C13 C20B C22B 103.5(4) .
C14 C13 C20B C22B -64.7(4) .
C20A C13 C20B C22B -174.6(12) .
C12 C13 C20B C23B -134.9(4) .
C14 C13 C20B C23B 56.9(5) .
C20A C13 C20B C23B -53.0(9) .
C14 C15 C24 C26 -104.7(2) .
C10 C15 C24 C26 73.5(3) .
C14 C15 C24 C27 134.2(2) .
C10 C15 C24 C27 -47.6(3) .
C14 C15 C24 C25 15.0(3) .
C10 C15 C24 C25 -166.8(2) .
C2 P2 C28 C29 -89.87(19) .
Ir1 P2 C28 C29 82.1(2) .
C2 P2 C28 C33 87.5(2) .
Ir1 P2 C28 C33 -100.55(19) .
C33 C28 C29 C30 -8.8(3) .
P2 C28 C29 C30 168.52(16) .
C33 C28 C29 C34 168.7(2) .
P2 C28 C29 C34 -14.0(3) .
C28 C29 C30 C31 0.6(3) .
C34 C29 C30 C31 -177.02(19) .
C29 C30 C31 C32 4.5(3) .
C29 C30 C31 C38 -178.23(19) .
C30 C31 C32 C33 -1.8(4) .
C38 C31 C32 C33 -179.1(2) .
C31 C32 C33 C28 -5.8(4) .
C31 C32 C33 C42B -172.4(3) .
C31 C32 C33 C42A 167.7(4) .
C29 C28 C33 C32 11.0(3) .
P2 C28 C33 C32 -166.30(17) .
C29 C28 C33 C42B 176.5(4) .
P2 C28 C33 C42B -0.8(4) .
C29 C28 C33 C42A -162.0(4) .
P2 C28 C33 C42A 20.7(4) .
C30 C29 C34 C35 -121.6(2) .
C28 C29 C34 C35 60.9(3) .
C30 C29 C34 C37 -2.3(3) .
C28 C29 C34 C37 -179.7(2) .
C30 C29 C34 C36 115.0(2) .
C28 C29 C34 C36 -62.5(3) .
C30 C31 C38 C39 7.1(3) .
C32 C31 C38 C39 -175.8(2) .
C30 C31 C38 C41 127.1(2) .
C32 C31 C38 C41 -55.8(3) .
C30 C31 C38 C40 -113.9(2) .
C32 C31 C38 C40 63.3(3) .
C32 C33 C42A C43A -129.7(4) .
C28 C33 C42A C43A 43.0(6) .
C42B C33 C42A C43A 138.3(13) .
C32 C33 C42A C45A 106.4(4) .
C28 C33 C42A C45A -80.9(5) .
C42B C33 C42A C45A 14.3(9) .
C32 C33 C42A C44A -10.6(5) .
C28 C33 C42A C44A 162.1(4) .
C42B C33 C42A C44A -102.6(11) .
C32 C33 C42B C45B 103.2(4) .
C28 C33 C42B C45B -61.8(5) .
C42A C33 C42B C45B -159.1(13) .
C32 C33 C42B C44B -20.9(5) .
C28 C33 C42B C44B 174.1(3) .
C42A C33 C42B C44B 76.7(10) .
C32 C33 C42B C43B -133.3(3) .
C28 C33 C42B C43B 61.6(5) .
C42A C33 C42B C43B -35.7(9) .
C46 O1 C46 C47 -64(100) 2_676
C48 O1 C46 C47 5.1(10) 2_676
C48 O1 C46 C47 -174.9(10) .
C46 O1 C48 C49 -0.5(11) 2_676
C46 O1 C48 C49 179.5(11) .
C48 O1 C48 C49 145(100) 2_676
