#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/32/4083267.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_4083267
loop_
_publ_author_name
'Gray, Katherine'
'Page, Michael J.'
'Wagler, Jörg'
'Messerle, Barbara A.'
_publ_section_title
;
 Iridium(III) Cp* Complexes for the Efficient Hydroamination of Internal
 Alkynes
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              6270
_journal_paper_doi               10.1021/om300550k
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C27 H32 Cl Ir N2 P, C24 H20 B, 0.8(C6 H14)'
_chemical_formula_sum            'C55.8 H63.2 B Cl Ir N2 P'
_chemical_formula_weight         1031.31
_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                97.5060(10)
_cell_angle_beta                 100.4750(10)
_cell_angle_gamma                92.0980(10)
_cell_formula_units_Z            2
_cell_length_a                   12.18970(10)
_cell_length_b                   12.96200(10)
_cell_length_c                   16.5879(2)
_cell_measurement_reflns_used    91131
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.142
_cell_measurement_theta_min      2.546
_cell_volume                     2550.27(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Nonius Collect, KappaCCD'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP32 for windows (Farugia)'
_computing_publication_material  'Ciftab (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius Kappa CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            87992
_diffrn_reflns_theta_full        33.00
_diffrn_reflns_theta_max         33.00
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    2.738
_exptl_absorpt_correction_T_max  0.685
_exptl_absorpt_correction_T_min  0.472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       piece
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.701
_refine_diff_density_min         -1.854
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         19221
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0401P)²+0.9469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0726
_reflns_number_gt                17183
_reflns_number_total             19221
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300550k_si_001.cif
_cod_data_source_block           compound_14a
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C55.80 H63.20 B Cl Ir N2 P'
_cod_database_code               4083267
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 0.700018(6) 0.736740(5) 0.743500(4) 0.01323(2) Uani 1 1 d . . .
Cl1 Cl 0.54224(4) 0.75889(4) 0.63849(3) 0.02121(9) Uani 1 1 d . . .
P1 P 0.74984(4) 0.59386(4) 0.66251(3) 0.01509(9) Uani 1 1 d . . .
N1 N 0.58496(14) 0.64157(12) 0.78385(10) 0.0162(3) Uani 1 1 d . . .
N2 N 0.59460(15) 0.54186(13) 0.79990(11) 0.0173(3) Uani 1 1 d . . .
C1 C 0.85933(17) 0.83202(16) 0.77206(13) 0.0192(4) Uani 1 1 d . . .
C2 C 0.76908(18) 0.89567(15) 0.74627(13) 0.0192(4) Uani 1 1 d . . .
C3 C 0.69490(17) 0.89784(14) 0.80570(13) 0.0175(3) Uani 1 1 d . . .
C4 C 0.73929(17) 0.83541(14) 0.86673(12) 0.0173(3) Uani 1 1 d . . .
C5 C 0.83883(17) 0.79082(15) 0.84527(12) 0.0181(3) Uani 1 1 d . . .
C6 C 0.96201(19) 0.82252(18) 0.73601(15) 0.0263(4) Uani 1 1 d . . .
H6A H 0.9427 0.8221 0.6760 0.039 Uiso 1 1 calc R . .
H6B H 0.9960 0.7574 0.7477 0.039 Uiso 1 1 calc R . .
H6C H 1.0151 0.8817 0.7605 0.039 Uiso 1 1 calc R . .
C7 C 0.7581(2) 0.95957(18) 0.67675(15) 0.0281(5) Uani 1 1 d . . .
H7A H 0.7804 1.0326 0.6990 0.042 Uiso 1 1 calc R . .
H7B H 0.6802 0.9541 0.6474 0.042 Uiso 1 1 calc R . .
H7C H 0.8064 0.9339 0.6383 0.042 Uiso 1 1 calc R . .
C8 C 0.59232(19) 0.95825(16) 0.80243(15) 0.0240(4) Uani 1 1 d . . .
H8A H 0.5433 0.9297 0.8359 0.036 Uiso 1 1 calc R . .
H8B H 0.5527 0.9530 0.7449 0.036 Uiso 1 1 calc R . .
H8C H 0.6137 1.0316 0.8243 0.036 Uiso 1 1 calc R . .
C9 C 0.6929(2) 0.81732(17) 0.94155(13) 0.0240(4) Uani 1 1 d . . .
H9A H 0.7387 0.8583 0.9909 0.036 Uiso 1 1 calc R . .
H9B H 0.6938 0.7431 0.9475 0.036 Uiso 1 1 calc R . .
H9C H 0.6159 0.8387 0.9353 0.036 Uiso 1 1 calc R . .
C10 C 0.91848(19) 0.73262(17) 0.89911(14) 0.0242(4) Uani 1 1 d . . .
H10A H 0.9624 0.7816 0.9445 0.036 Uiso 1 1 calc R . .
H10B H 0.9687 0.6970 0.8663 0.036 Uiso 1 1 calc R . .
H10C H 0.8766 0.6810 0.9219 0.036 Uiso 1 1 calc R . .
C11 C 0.48584(17) 0.66927(16) 0.80142(13) 0.0200(4) Uani 1 1 d . . .
H11 H 0.4566 0.7356 0.7963 0.024 Uiso 1 1 calc R . .
C12 C 0.43178(18) 0.58679(17) 0.82825(13) 0.0213(4) Uani 1 1 d . . .
H12 H 0.3610 0.5859 0.8445 0.026 Uiso 1 1 calc R . .
C13 C 0.50345(18) 0.50691(16) 0.82603(13) 0.0202(4) Uani 1 1 d . . .
H13 H 0.4908 0.4394 0.8403 0.024 Uiso 1 1 calc R . .
C14 C 0.69062(18) 0.48467(16) 0.78493(13) 0.0202(4) Uani 1 1 d . . .
H14A H 0.6846 0.4150 0.8027 0.024 Uiso 1 1 calc R . .
H14B H 0.7597 0.5223 0.8180 0.024 Uiso 1 1 calc R . .
C15 C 0.69760(18) 0.47221(15) 0.69273(13) 0.0199(4) Uani 1 1 d . . .
H15A H 0.6225 0.4510 0.6592 0.024 Uiso 1 1 calc R . .
H15B H 0.7479 0.4163 0.6809 0.024 Uiso 1 1 calc R . .
C16 C 0.89848(17) 0.57287(16) 0.66671(13) 0.0191(4) Uani 1 1 d . . .
C17 C 0.96118(19) 0.53671(17) 0.73540(14) 0.0236(4) Uani 1 1 d . . .
H17 H 0.9258 0.5215 0.7794 0.028 Uiso 1 1 calc R . .
C18 C 1.0744(2) 0.5228(2) 0.74029(16) 0.0310(5) Uani 1 1 d . . .
H18 H 1.1159 0.4980 0.7873 0.037 Uiso 1 1 calc R . .
C19 C 1.1269(2) 0.5450(2) 0.67641(17) 0.0365(6) Uani 1 1 d . . .
H19 H 1.2046 0.5360 0.6799 0.044 Uiso 1 1 calc R . .
C20 C 1.0658(2) 0.5803(2) 0.60758(16) 0.0352(6) Uani 1 1 d . . .
H20 H 1.1016 0.5954 0.5638 0.042 Uiso 1 1 calc R . .
C21 C 0.9521(2) 0.5937(2) 0.60239(15) 0.0277(5) Uani 1 1 d . . .
H21 H 0.9105 0.6172 0.5547 0.033 Uiso 1 1 calc R . .
C22 C 0.69754(17) 0.58811(15) 0.55229(12) 0.0175(3) Uani 1 1 d . . .
C23 C 0.65393(18) 0.49633(17) 0.50071(14) 0.0224(4) Uani 1 1 d . . .
H23 H 0.6486 0.4329 0.5231 0.027 Uiso 1 1 calc R . .
C24 C 0.6182(2) 0.49832(19) 0.41584(14) 0.0275(5) Uani 1 1 d . . .
H24 H 0.5876 0.4362 0.3808 0.033 Uiso 1 1 calc R . .
C25 C 0.6270(2) 0.5894(2) 0.38295(14) 0.0284(5) Uani 1 1 d . . .
H25 H 0.6033 0.5898 0.3252 0.034 Uiso 1 1 calc R . .
C26 C 0.6705(2) 0.68125(19) 0.43390(14) 0.0270(4) Uani 1 1 d . . .
H26 H 0.6763 0.7442 0.4110 0.032 Uiso 1 1 calc R . .
C27 C 0.70523(19) 0.68040(17) 0.51821(13) 0.0223(4) Uani 1 1 d . . .
H27 H 0.7345 0.7431 0.5530 0.027 Uiso 1 1 calc R . .
B1 B 0.72747(19) 0.25130(17) 0.95584(14) 0.0171(4) Uani 1 1 d . . .
C28 C 0.71323(17) 0.19383(15) 1.03637(12) 0.0174(3) Uani 1 1 d . . .
C29 C 0.76207(17) 0.23509(16) 1.11802(13) 0.0192(4) Uani 1 1 d . . .
H29 H 0.8025 0.3010 1.1277 0.023 Uiso 1 1 calc R . .
C30 C 0.75372(18) 0.18327(18) 1.18572(14) 0.0233(4) Uani 1 1 d . . .
H30 H 0.7872 0.2146 1.2400 0.028 Uiso 1 1 calc R . .
C31 C 0.69666(19) 0.08622(19) 1.17386(15) 0.0261(4) Uani 1 1 d . . .
H31 H 0.6914 0.0504 1.2196 0.031 Uiso 1 1 calc R . .
C32 C 0.64739(19) 0.04232(17) 1.09413(14) 0.0239(4) Uani 1 1 d . . .
H32 H 0.6083 -0.0242 1.0849 0.029 Uiso 1 1 calc R . .
C33 C 0.65512(19) 0.09573(16) 1.02741(13) 0.0211(4) Uani 1 1 d . . .
H33 H 0.6196 0.0646 0.9735 0.025 Uiso 1 1 calc R . .
C34 C 0.83218(17) 0.20281(15) 0.91577(12) 0.0179(3) Uani 1 1 d . . .
C35 C 0.87468(18) 0.10607(16) 0.93119(14) 0.0213(4) Uani 1 1 d . . .
H35 H 0.8414 0.0667 0.9659 0.026 Uiso 1 1 calc R . .
C36 C 0.96404(19) 0.06570(18) 0.89739(15) 0.0268(5) Uani 1 1 d . . .
H36 H 0.9909 0.0007 0.9101 0.032 Uiso 1 1 calc R . .
C37 C 1.0136(2) 0.1204(2) 0.84522(17) 0.0312(5) Uani 1 1 d . . .
H37 H 1.0740 0.0932 0.8219 0.037 Uiso 1 1 calc R . .
C38 C 0.9732(2) 0.21567(19) 0.82788(15) 0.0287(5) Uani 1 1 d . . .
H38 H 1.0059 0.2540 0.7923 0.034 Uiso 1 1 calc R . .
C39 C 0.88475(19) 0.25509(17) 0.86260(14) 0.0232(4) Uani 1 1 d . . .
H39 H 0.8588 0.3203 0.8497 0.028 Uiso 1 1 calc R . .
C40 C 0.61105(17) 0.23457(14) 0.88533(12) 0.0171(3) Uani 1 1 d . . .
C41 C 0.50513(17) 0.23247(15) 0.90880(13) 0.0195(4) Uani 1 1 d . . .
H41 H 0.5019 0.2392 0.9660 0.023 Uiso 1 1 calc R . .
C42 C 0.40544(19) 0.22091(16) 0.85108(14) 0.0228(4) Uani 1 1 d . . .
H42 H 0.3361 0.2187 0.8694 0.027 Uiso 1 1 calc R . .
C43 C 0.4067(2) 0.21258(17) 0.76713(15) 0.0268(4) Uani 1 1 d . . .
H43 H 0.3389 0.2051 0.7277 0.032 Uiso 1 1 calc R . .
C44 C 0.5095(2) 0.21543(17) 0.74170(14) 0.0252(4) Uani 1 1 d . . .
H44 H 0.5119 0.2101 0.6844 0.030 Uiso 1 1 calc R . .
C45 C 0.60882(19) 0.22600(15) 0.79998(13) 0.0203(4) Uani 1 1 d . . .
H45 H 0.6778 0.2274 0.7810 0.024 Uiso 1 1 calc R . .
C46 C 0.75257(17) 0.37755(15) 0.98786(12) 0.0158(3) Uani 1 1 d . . .
C47 C 0.86173(18) 0.42292(15) 1.01665(13) 0.0200(4) Uani 1 1 d . . .
H47 H 0.9230 0.3804 1.0130 0.024 Uiso 1 1 calc R . .
C48 C 0.88372(18) 0.52766(16) 1.05037(14) 0.0219(4) Uani 1 1 d . . .
H48 H 0.9587 0.5550 1.0692 0.026 Uiso 1 1 calc R . .
C49 C 0.79588(18) 0.59221(16) 1.05649(13) 0.0209(4) Uani 1 1 d . . .
H49 H 0.8102 0.6634 1.0798 0.025 Uiso 1 1 calc R . .
C50 C 0.68703(18) 0.55054(15) 1.02790(13) 0.0205(4) Uani 1 1 d . . .
H50 H 0.6261 0.5936 1.0310 0.025 Uiso 1 1 calc R . .
C51 C 0.66691(17) 0.44569(15) 0.99473(12) 0.0176(3) Uani 1 1 d . . .
H51 H 0.5917 0.4191 0.9759 0.021 Uiso 1 1 calc R . .
C1S C 0.3179(7) 0.8057(4) 0.4505(4) 0.091(2) Uani 0.80 1 d P A 1
H1S1 H 0.3064 0.8121 0.3914 0.136 Uiso 0.80 1 calc PR A 1
H1S2 H 0.2460 0.7888 0.4656 0.136 Uiso 0.80 1 calc PR A 1
H1S3 H 0.3684 0.7500 0.4621 0.136 Uiso 0.80 1 calc PR A 1
C2S C 0.3694(5) 0.9085(5) 0.5010(4) 0.086(2) Uani 0.80 1 d P A 1
H2S1 H 0.3144 0.9624 0.4935 0.103 Uiso 0.80 1 calc PR A 1
H2S2 H 0.3843 0.8999 0.5604 0.103 Uiso 0.80 1 calc PR A 1
C3S C 0.4777(5) 0.9471(4) 0.4780(3) 0.0610(13) Uani 0.80 1 d P . 1
H3S1 H 0.5351 0.8965 0.4908 0.073 Uiso 0.80 1 calc PR . 1
H3S2 H 0.4648 0.9490 0.4176 0.073 Uiso 0.80 1 calc PR . 1
C4S C 0.9326(12) 0.7920(11) 0.3891(8) 0.0796(17) Uani 0.40 1 d PU B 1
H4S1 H 0.9118 0.8212 0.3372 0.119 Uiso 0.40 1 calc PR B 1
H4S2 H 0.8810 0.7322 0.3892 0.119 Uiso 0.40 1 calc PR B 1
H4S3 H 1.0090 0.7692 0.3939 0.119 Uiso 0.40 1 calc PR B 1
C5S C 0.9263(12) 0.8749(10) 0.4620(8) 0.0796(17) Uani 0.40 1 d P B 1
H5S1 H 0.8473 0.8782 0.4683 0.095 Uiso 0.40 1 calc PR B 1
H5S2 H 0.9687 0.8527 0.5129 0.095 Uiso 0.40 1 calc PR B 1
C6S C 0.9705(12) 0.9831(11) 0.4553(8) 0.0796(17) Uani 0.40 1 d P B 1
H6S1 H 0.9189 1.0112 0.4113 0.095 Uiso 0.40 1 calc PR B 1
H6S2 H 1.0438 0.9780 0.4377 0.095 Uiso 0.40 1 calc PR B 1
C7S C 0.9849(12) 1.0602(10) 0.5344(8) 0.0796(17) Uani 0.40 1 d P B 1
H7S1 H 0.9145 1.0599 0.5561 0.095 Uiso 0.40 1 calc PR B 1
H7S2 H 1.0443 1.0380 0.5766 0.095 Uiso 0.40 1 calc PR B 1
C8S C 1.0156(12) 1.1699(10) 0.5201(8) 0.0796(17) Uani 0.40 1 d P B 1
H8S1 H 1.0893 1.1707 0.5031 0.095 Uiso 0.40 1 calc PR B 1
H8S2 H 0.9600 1.1888 0.4739 0.095 Uiso 0.40 1 calc PR B 1
C9S C 1.0206(12) 1.2493(11) 0.5929(8) 0.0796(17) Uani 0.40 1 d P B 1
H9S1 H 0.9447 1.2607 0.6025 0.119 Uiso 0.40 1 calc PR B 1
H9S2 H 1.0553 1.3147 0.5831 0.119 Uiso 0.40 1 calc PR B 1
H9S3 H 1.0650 1.2253 0.6416 0.119 Uiso 0.40 1 calc PR B 1
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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'
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
N1 Ir1 C5 109.99(7) .
N1 Ir1 C2 146.44(7) .
C5 Ir1 C2 64.39(8) .
N1 Ir1 C1 148.47(7) .
C5 Ir1 C1 38.49(8) .
C2 Ir1 C1 38.16(8) .
N1 Ir1 C3 108.13(7) .
C5 Ir1 C3 64.00(7) .
C2 Ir1 C3 38.52(7) .
C1 Ir1 C3 63.90(8) .
N1 Ir1 C4 91.39(7) .
C5 Ir1 C4 38.23(7) .
C2 Ir1 C4 63.41(7) .
C1 Ir1 C4 63.46(8) .
C3 Ir1 C4 37.33(7) .
N1 Ir1 P1 90.06(5) .
C5 Ir1 P1 109.47(5) .
C2 Ir1 P1 123.39(6) .
C1 Ir1 P1 100.03(6) .
C3 Ir1 P1 161.78(6) .
C4 Ir1 P1 144.95(5) .
N1 Ir1 Cl1 83.26(5) .
C5 Ir1 Cl1 154.64(5) .
C2 Ir1 Cl1 92.42(6) .
C1 Ir1 Cl1 125.78(6) .
C3 Ir1 Cl1 91.64(5) .
C4 Ir1 Cl1 123.45(5) .
P1 Ir1 Cl1 91.496(18) .
C22 P1 C16 102.47(9) .
C22 P1 C15 106.64(10) .
C16 P1 C15 102.26(10) .
C22 P1 Ir1 114.79(7) .
C16 P1 Ir1 118.88(7) .
C15 P1 Ir1 110.45(7) .
C11 N1 N2 105.84(16) .
C11 N1 Ir1 125.91(13) .
N2 N1 Ir1 128.23(13) .
C13 N2 N1 110.90(17) .
C13 N2 C14 127.80(17) .
N1 N2 C14 121.22(16) .
C2 C1 C5 107.85(18) .
C2 C1 C6 125.3(2) .
C5 C1 C6 126.4(2) .
C2 C1 Ir1 70.33(11) .
C5 C1 Ir1 70.00(11) .
C6 C1 Ir1 131.20(15) .
C1 C2 C3 108.07(17) .
C1 C2 C7 127.0(2) .
C3 C2 C7 124.60(19) .
C1 C2 Ir1 71.51(11) .
C3 C2 Ir1 71.67(11) .
C7 C2 Ir1 127.86(15) .
C4 C3 C2 107.74(17) .
C4 C3 C8 127.41(19) .
C2 C3 C8 124.83(19) .
C4 C3 Ir1 71.86(11) .
C2 C3 Ir1 69.81(11) .
C8 C3 Ir1 124.97(14) .
C3 C4 C5 108.80(17) .
C3 C4 C9 126.78(19) .
C5 C4 C9 124.42(18) .
C3 C4 Ir1 70.81(11) .
C5 C4 Ir1 69.27(11) .
C9 C4 Ir1 125.93(14) .
C4 C5 C1 107.42(17) .
C4 C5 C10 125.41(19) .
C1 C5 C10 125.91(19) .
C4 C5 Ir1 72.50(11) .
C1 C5 Ir1 71.51(11) .
C10 C5 Ir1 131.44(14) .
C1 C6 H6A 109.5 .
C1 C6 H6B 109.5 .
H6A C6 H6B 109.5 .
C1 C6 H6C 109.5 .
H6A C6 H6C 109.5 .
H6B C6 H6C 109.5 .
C2 C7 H7A 109.5 .
C2 C7 H7B 109.5 .
H7A C7 H7B 109.5 .
C2 C7 H7C 109.5 .
H7A C7 H7C 109.5 .
H7B C7 H7C 109.5 .
C3 C8 H8A 109.5 .
C3 C8 H8B 109.5 .
H8A C8 H8B 109.5 .
C3 C8 H8C 109.5 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
C4 C9 H9A 109.5 .
C4 C9 H9B 109.5 .
H9A C9 H9B 109.5 .
C4 C9 H9C 109.5 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.5 .
C5 C10 H10A 109.5 .
C5 C10 H10B 109.5 .
H10A C10 H10B 109.5 .
C5 C10 H10C 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
N1 C11 C12 110.43(18) .
N1 C11 H11 124.8 .
C12 C11 H11 124.8 .
C13 C12 C11 105.15(18) .
C13 C12 H12 127.4 .
C11 C12 H12 127.4 .
N2 C13 C12 107.67(18) .
N2 C13 H13 126.2 .
C12 C13 H13 126.2 .
N2 C14 C15 110.63(17) .
N2 C14 H14A 109.5 .
C15 C14 H14A 109.5 .
N2 C14 H14B 109.5 .
C15 C14 H14B 109.5 .
H14A C14 H14B 108.1 .
C14 C15 P1 111.90(14) .
C14 C15 H15A 109.2 .
P1 C15 H15A 109.2 .
C14 C15 H15B 109.2 .
P1 C15 H15B 109.2 .
H15A C15 H15B 107.9 .
C17 C16 C21 118.5(2) .
C17 C16 P1 120.28(16) .
C21 C16 P1 121.20(17) .
C18 C17 C16 120.9(2) .
C18 C17 H17 119.5 .
C16 C17 H17 119.5 .
C17 C18 C19 120.0(2) .
C17 C18 H18 120.0 .
C19 C18 H18 120.0 .
C20 C19 C18 119.8(2) .
C20 C19 H19 120.1 .
C18 C19 H19 120.1 .
C19 C20 C21 120.2(2) .
C19 C20 H20 119.9 .
C21 C20 H20 119.9 .
C20 C21 C16 120.5(2) .
C20 C21 H21 119.7 .
C16 C21 H21 119.7 .
C27 C22 C23 119.37(19) .
C27 C22 P1 117.23(15) .
C23 C22 P1 123.37(16) .
C22 C23 C24 119.6(2) .
C22 C23 H23 120.2 .
C24 C23 H23 120.2 .
C25 C24 C23 120.4(2) .
C25 C24 H24 119.8 .
C23 C24 H24 119.8 .
C24 C25 C26 120.3(2) .
C24 C25 H25 119.9 .
C26 C25 H25 119.9 .
C27 C26 C25 119.8(2) .
C27 C26 H26 120.1 .
C25 C26 H26 120.1 .
C26 C27 C22 120.5(2) .
C26 C27 H27 119.8 .
C22 C27 H27 119.8 .
C28 B1 C34 109.28(16) .
C28 B1 C46 107.90(16) .
C34 B1 C46 110.63(16) .
C28 B1 C40 110.73(16) .
C34 B1 C40 110.03(16) .
C46 B1 C40 108.24(16) .
C29 C28 C33 114.99(18) .
C29 C28 B1 123.20(17) .
C33 C28 B1 121.72(18) .
C30 C29 C28 122.7(2) .
C30 C29 H29 118.6 .
C28 C29 H29 118.6 .
C31 C30 C29 120.3(2) .
C31 C30 H30 119.9 .
C29 C30 H30 119.9 .
C32 C31 C30 118.9(2) .
C32 C31 H31 120.5 .
C30 C31 H31 120.5 .
C31 C32 C33 120.1(2) .
C31 C32 H32 120.0 .
C33 C32 H32 120.0 .
C32 C33 C28 123.0(2) .
C32 C33 H33 118.5 .
C28 C33 H33 118.5 .
C39 C34 C35 115.08(19) .
C39 C34 B1 122.00(18) .
C35 C34 B1 122.92(18) .
C36 C35 C34 122.6(2) .
C36 C35 H35 118.7 .
C34 C35 H35 118.7 .
C37 C36 C35 120.2(2) .
C37 C36 H36 119.9 .
C35 C36 H36 119.9 .
C38 C37 C36 118.8(2) .
C38 C37 H37 120.6 .
C36 C37 H37 120.6 .
C37 C38 C39 120.2(2) .
C37 C38 H38 119.9 .
C39 C38 H38 119.9 .
C38 C39 C34 123.1(2) .
C38 C39 H39 118.5 .
C34 C39 H39 118.5 .
C45 C40 C41 115.33(19) .
C45 C40 B1 123.66(18) .
C41 C40 B1 120.95(18) .
C42 C41 C40 122.4(2) .
C42 C41 H41 118.8 .
C40 C41 H41 118.8 .
C43 C42 C41 120.5(2) .
C43 C42 H42 119.8 .
C41 C42 H42 119.8 .
C42 C43 C44 118.7(2) .
C42 C43 H43 120.6 .
C44 C43 H43 120.6 .
C43 C44 C45 120.3(2) .
C43 C44 H44 119.8 .
C45 C44 H44 119.8 .
C44 C45 C40 122.7(2) .
C44 C45 H45 118.6 .
C40 C45 H45 118.6 .
C51 C46 C47 115.06(18) .
C51 C46 B1 122.57(17) .
C47 C46 B1 122.17(17) .
C48 C47 C46 122.78(19) .
C48 C47 H47 118.6 .
C46 C47 H47 118.6 .
C49 C48 C47 120.11(19) .
C49 C48 H48 119.9 .
C47 C48 H48 119.9 .
C50 C49 C48 118.78(19) .
C50 C49 H49 120.6 .
C48 C49 H49 120.6 .
C49 C50 C51 120.18(19) .
C49 C50 H50 119.9 .
C51 C50 H50 119.9 .
C50 C51 C46 123.08(19) .
C50 C51 H51 118.5 .
C46 C51 H51 118.5 .
C3S C2S C1S 114.2(6) .
C3S C2S H2S1 108.7 .
C1S C2S H2S1 108.7 .
C3S C2S H2S2 108.7 .
C1S C2S H2S2 108.7 .
H2S1 C2S H2S2 107.6 .
C3S C3S C2S 114.1(6) 2_676
C3S C3S H3S1 108.7 2_676
C2S C3S H3S1 108.7 .
C3S C3S H3S2 108.7 2_676
C2S C3S H3S2 108.7 .
H3S1 C3S H3S2 107.6 .
C6S C5S C4S 115.5(10) .
C6S C5S H5S1 108.4 .
C4S C5S H5S1 108.4 .
C6S C5S H5S2 108.4 .
C4S C5S H5S2 108.4 .
H5S1 C5S H5S2 107.5 .
C5S C6S C7S 115.0(9) .
C5S C6S H6S1 108.5 .
C7S C6S H6S1 108.5 .
C5S C6S H6S2 108.5 .
C7S C6S H6S2 108.5 .
H6S1 C6S H6S2 107.5 .
C8S C7S C6S 111.9(10) .
C8S C7S H7S1 109.2 .
C6S C7S H7S1 109.2 .
C8S C7S H7S2 109.2 .
C6S C7S H7S2 109.2 .
H7S1 C7S H7S2 107.9 .
C9S C8S C7S 114.1(10) .
C9S C8S H8S1 108.7 .
C7S C8S H8S1 108.7 .
C9S C8S H8S2 108.7 .
C7S C8S H8S2 108.7 .
H8S1 C8S H8S2 107.6 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 N1 2.0898(17) .
Ir1 C5 2.184(2) .
Ir1 C2 2.1884(19) .
Ir1 C1 2.204(2) .
Ir1 C3 2.2133(19) .
Ir1 C4 2.2271(19) .
Ir1 P1 2.3093(5) .
Ir1 Cl1 2.4018(5) .
P1 C22 1.814(2) .
P1 C16 1.832(2) .
P1 C15 1.842(2) .
N1 C11 1.344(3) .
N1 N2 1.358(2) .
N2 C13 1.348(3) .
N2 C14 1.450(3) .
C1 C2 1.436(3) .
C1 C5 1.447(3) .
C1 C6 1.484(3) .
C2 C3 1.452(3) .
C2 C7 1.495(3) .
C3 C4 1.421(3) .
C3 C8 1.496(3) .
C4 C5 1.445(3) .
C4 C9 1.495(3) .
C5 C10 1.491(3) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.398(3) .
C11 H11 0.9500 .
C12 C13 1.380(3) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C15 1.535(3) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.397(3) .
C16 C21 1.398(3) .
C17 C18 1.387(3) .
C17 H17 0.9500 .
C18 C19 1.389(4) .
C18 H18 0.9500 .
C19 C20 1.386(4) .
C19 H19 0.9500 .
C20 C21 1.392(3) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 C27 1.395(3) .
C22 C23 1.397(3) .
C23 C24 1.400(3) .
C23 H23 0.9500 .
C24 C25 1.372(4) .
C24 H24 0.9500 .
C25 C26 1.393(3) .
C25 H25 0.9500 .
C26 C27 1.387(3) .
C26 H26 0.9500 .
C27 H27 0.9500 .
B1 C28 1.645(3) .
B1 C34 1.650(3) .
B1 C46 1.652(3) .
B1 C40 1.654(3) .
C28 C29 1.403(3) .
C28 C33 1.410(3) .
C29 C30 1.399(3) .
C29 H29 0.9500 .
C30 C31 1.388(3) .
C30 H30 0.9500 .
C31 C32 1.387(3) .
C31 H31 0.9500 .
C32 C33 1.395(3) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 C39 1.406(3) .
C34 C35 1.411(3) .
C35 C36 1.401(3) .
C35 H35 0.9500 .
C36 C37 1.392(4) .
C36 H36 0.9500 .
C37 C38 1.391(4) .
C37 H37 0.9500 .
C38 C39 1.394(3) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 C45 1.401(3) .
C40 C41 1.415(3) .
C41 C42 1.394(3) .
C41 H41 0.9500 .
C42 C43 1.386(3) .
C42 H42 0.9500 .
C43 C44 1.393(3) .
C43 H43 0.9500 .
C44 C45 1.395(3) .
C44 H44 0.9500 .
C45 H45 0.9500 .
C46 C51 1.403(3) .
C46 C47 1.408(3) .
C47 C48 1.396(3) .
C47 H47 0.9500 .
C48 C49 1.393(3) .
C48 H48 0.9500 .
C49 C50 1.389(3) .
C49 H49 0.9500 .
C50 C51 1.393(3) .
C50 H50 0.9500 .
C51 H51 0.9500 .
C1S C2S 1.526(9) .
C1S H1S1 0.9800 .
C1S H1S2 0.9800 .
C1S H1S3 0.9800 .
C2S C3S 1.524(8) .
C2S H2S1 0.9900 .
C2S H2S2 0.9900 .
C3S C3S 1.500(10) 2_676
C3S H3S1 0.9900 .
C3S H3S2 0.9900 .
C4S C5S 1.524(17) .
C4S H4S1 0.9800 .
C4S H4S2 0.9800 .
C4S H4S3 0.9800 .
C5S C6S 1.509(17) .
C5S H5S1 0.9900 .
C5S H5S2 0.9900 .
C6S C7S 1.520(14) .
C6S H6S1 0.9900 .
C6S H6S2 0.9900 .
C7S C8S 1.516(17) .
C7S H7S1 0.9900 .
C7S H7S2 0.9900 .
C8S C9S 1.471(17) .
C8S H8S1 0.9900 .
C8S H8S2 0.9900 .
C9S H9S1 0.9800 .
C9S H9S2 0.9800 .
C9S H9S3 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_4
N1 Ir1 P1 C22 105.94(9) .
C5 Ir1 P1 C22 -142.78(9) .
C2 Ir1 P1 C22 -71.20(10) .
C1 Ir1 P1 C22 -104.09(9) .
C3 Ir1 P1 C22 -77.18(19) .
C4 Ir1 P1 C22 -161.55(11) .
Cl1 Ir1 P1 C22 22.68(7) .
N1 Ir1 P1 C16 -132.30(9) .
C5 Ir1 P1 C16 -21.02(10) .
C2 Ir1 P1 C16 50.55(11) .
C1 Ir1 P1 C16 17.67(10) .
C3 Ir1 P1 C16 44.58(19) .
C4 Ir1 P1 C16 -39.79(12) .
Cl1 Ir1 P1 C16 144.44(8) .
N1 Ir1 P1 C15 -14.64(9) .
C5 Ir1 P1 C15 96.64(10) .
C2 Ir1 P1 C15 168.22(10) .
C1 Ir1 P1 C15 135.34(10) .
C3 Ir1 P1 C15 162.25(19) .
C4 Ir1 P1 C15 77.87(12) .
Cl1 Ir1 P1 C15 -97.90(8) .
C5 Ir1 N1 C11 103.68(17) .
C2 Ir1 N1 C11 30.2(2) .
C1 Ir1 N1 C11 104.9(2) .
C3 Ir1 N1 C11 35.50(19) .
C4 Ir1 N1 C11 69.50(17) .
P1 Ir1 N1 C11 -145.53(17) .
Cl1 Ir1 N1 C11 -54.03(17) .
C5 Ir1 N1 N2 -74.39(17) .
C2 Ir1 N1 N2 -147.91(16) .
C1 Ir1 N1 N2 -73.2(2) .
C3 Ir1 N1 N2 -142.57(16) .
C4 Ir1 N1 N2 -108.57(17) .
P1 Ir1 N1 N2 36.41(16) .
Cl1 Ir1 N1 N2 127.91(16) .
C11 N1 N2 C13 0.7(2) .
Ir1 N1 N2 C13 179.06(14) .
C11 N1 N2 C14 177.74(18) .
Ir1 N1 N2 C14 -3.9(3) .
N1 Ir1 C1 C2 -120.32(15) .
C5 Ir1 C1 C2 -118.45(17) .
C3 Ir1 C1 C2 -38.14(12) .
C4 Ir1 C1 C2 -79.97(13) .
P1 Ir1 C1 C2 132.80(11) .
Cl1 Ir1 C1 C2 33.58(14) .
N1 Ir1 C1 C5 -1.9(2) .
C2 Ir1 C1 C5 118.45(17) .
C3 Ir1 C1 C5 80.32(12) .
C4 Ir1 C1 C5 38.49(11) .
P1 Ir1 C1 C5 -108.75(11) .
Cl1 Ir1 C1 C5 152.04(9) .
N1 Ir1 C1 C6 119.6(2) .
C5 Ir1 C1 C6 121.4(3) .
C2 Ir1 C1 C6 -120.1(3) .
C3 Ir1 C1 C6 -158.3(2) .
C4 Ir1 C1 C6 159.9(2) .
P1 Ir1 C1 C6 12.7(2) .
Cl1 Ir1 C1 C6 -86.5(2) .
C5 C1 C2 C3 2.5(2) .
C6 C1 C2 C3 -170.11(19) .
Ir1 C1 C2 C3 62.75(13) .
C5 C1 C2 C7 175.8(2) .
C6 C1 C2 C7 3.2(3) .
Ir1 C1 C2 C7 -123.9(2) .
C5 C1 C2 Ir1 -60.22(13) .
C6 C1 C2 Ir1 127.1(2) .
N1 Ir1 C2 C1 125.25(14) .
C5 Ir1 C2 C1 37.36(12) .
C3 Ir1 C2 C1 117.09(17) .
C4 Ir1 C2 C1 80.12(13) .
P1 Ir1 C2 C1 -59.92(13) .
Cl1 Ir1 C2 C1 -153.31(11) .
N1 Ir1 C2 C3 8.17(19) .
C5 Ir1 C2 C3 -79.72(12) .
C1 Ir1 C2 C3 -117.09(17) .
C4 Ir1 C2 C3 -36.97(11) .
P1 Ir1 C2 C3 -177.01(9) .
Cl1 Ir1 C2 C3 89.60(11) .
N1 Ir1 C2 C7 -111.8(2) .
C5 Ir1 C2 C7 160.3(2) .
C1 Ir1 C2 C7 122.9(2) .
C3 Ir1 C2 C7 -120.0(2) .
C4 Ir1 C2 C7 -157.0(2) .
P1 Ir1 C2 C7 63.0(2) .
Cl1 Ir1 C2 C7 -30.4(2) .
C1 C2 C3 C4 -0.4(2) .
C7 C2 C3 C4 -173.93(19) .
Ir1 C2 C3 C4 62.23(13) .
C1 C2 C3 C8 178.14(19) .
C7 C2 C3 C8 4.6(3) .
Ir1 C2 C3 C8 -119.21(19) .
C1 C2 C3 Ir1 -62.65(13) .
C7 C2 C3 Ir1 123.8(2) .
N1 Ir1 C3 C4 67.22(13) .
C5 Ir1 C3 C4 -36.70(12) .
C2 Ir1 C3 C4 -117.52(17) .
C1 Ir1 C3 C4 -79.75(13) .
P1 Ir1 C3 C4 -109.50(18) .
Cl1 Ir1 C3 C4 150.67(11) .
N1 Ir1 C3 C2 -175.26(11) .
C5 Ir1 C3 C2 80.82(13) .
C1 Ir1 C3 C2 37.77(12) .
C4 Ir1 C3 C2 117.52(17) .
P1 Ir1 C3 C2 8.0(2) .
Cl1 Ir1 C3 C2 -91.82(11) .
N1 Ir1 C3 C8 -56.22(19) .
C5 Ir1 C3 C8 -160.1(2) .
C2 Ir1 C3 C8 119.0(2) .
C1 Ir1 C3 C8 156.8(2) .
C4 Ir1 C3 C8 -123.4(2) .
P1 Ir1 C3 C8 127.06(18) .
Cl1 Ir1 C3 C8 27.23(18) .
C2 C3 C4 C5 -1.9(2) .
C8 C3 C4 C5 179.62(19) .
Ir1 C3 C4 C5 59.04(13) .
C2 C3 C4 C9 178.04(19) .
C8 C3 C4 C9 -0.5(3) .
Ir1 C3 C4 C9 -121.0(2) .
C2 C3 C4 Ir1 -60.91(13) .
C8 C3 C4 Ir1 120.6(2) .
N1 Ir1 C4 C3 -118.78(12) .
C5 Ir1 C4 C3 119.77(17) .
C2 Ir1 C4 C3 38.15(12) .
C1 Ir1 C4 C3 81.02(13) .
P1 Ir1 C4 C3 149.13(10) .
Cl1 Ir1 C4 C3 -35.94(13) .
N1 Ir1 C4 C5 121.45(12) .
C2 Ir1 C4 C5 -81.62(12) .
C1 Ir1 C4 C5 -38.75(11) .
C3 Ir1 C4 C5 -119.77(17) .
P1 Ir1 C4 C5 29.36(16) .
Cl1 Ir1 C4 C5 -155.71(9) .
N1 Ir1 C4 C9 3.28(18) .
C5 Ir1 C4 C9 -118.2(2) .
C2 Ir1 C4 C9 160.2(2) .
C1 Ir1 C4 C9 -156.9(2) .
C3 Ir1 C4 C9 122.1(2) .
P1 Ir1 C4 C9 -88.8(2) .
Cl1 Ir1 C4 C9 86.12(18) .
C3 C4 C5 C1 3.4(2) .
C9 C4 C5 C1 -176.49(18) .
Ir1 C4 C5 C1 63.42(13) .
C3 C4 C5 C10 171.15(19) .
C9 C4 C5 C10 -8.8(3) .
Ir1 C4 C5 C10 -128.9(2) .
C3 C4 C5 Ir1 -60.00(14) .
C9 C4 C5 Ir1 120.09(19) .
C2 C1 C5 C4 -3.6(2) .
C6 C1 C5 C4 168.87(19) .
Ir1 C1 C5 C4 -64.08(13) .
C2 C1 C5 C10 -171.29(19) .
C6 C1 C5 C10 1.2(3) .
Ir1 C1 C5 C10 128.3(2) .
C2 C1 C5 Ir1 60.43(13) .
C6 C1 C5 Ir1 -127.0(2) .
N1 Ir1 C5 C4 -65.16(12) .
C2 Ir1 C5 C4 78.83(12) .
C1 Ir1 C5 C4 115.87(16) .
C3 Ir1 C5 C4 35.84(11) .
P1 Ir1 C5 C4 -162.62(10) .
Cl1 Ir1 C5 C4 53.24(19) .
N1 Ir1 C5 C1 178.96(11) .
C2 Ir1 C5 C1 -37.04(12) .
C3 Ir1 C5 C1 -80.03(12) .
C4 Ir1 C5 C1 -115.87(16) .
P1 Ir1 C5 C1 81.51(11) .
Cl1 Ir1 C5 C1 -62.63(18) .
N1 Ir1 C5 C10 57.0(2) .
C2 Ir1 C5 C10 -159.0(2) .
C1 Ir1 C5 C10 -122.0(2) .
C3 Ir1 C5 C10 158.0(2) .
C4 Ir1 C5 C10 122.1(2) .
P1 Ir1 C5 C10 -40.5(2) .
Cl1 Ir1 C5 C10 175.39(14) .
N2 N1 C11 C12 -0.4(2) .
Ir1 N1 C11 C12 -178.79(14) .
N1 C11 C12 C13 -0.1(2) .
N1 N2 C13 C12 -0.7(2) .
C14 N2 C13 C12 -177.55(19) .
C11 C12 C13 N2 0.5(2) .
C13 N2 C14 C15 114.7(2) .
N1 N2 C14 C15 -61.8(2) .
N2 C14 C15 P1 75.97(19) .
C22 P1 C15 C14 -155.37(15) .
C16 P1 C15 C14 97.44(16) .
Ir1 P1 C15 C14 -30.04(16) .
C22 P1 C16 C17 -158.13(17) .
C15 P1 C16 C17 -47.76(19) .
Ir1 P1 C16 C17 74.12(19) .
C22 P1 C16 C21 22.7(2) .
C15 P1 C16 C21 133.09(19) .
Ir1 P1 C16 C21 -105.03(18) .
C21 C16 C17 C18 0.7(3) .
P1 C16 C17 C18 -178.50(18) .
C16 C17 C18 C19 0.1(4) .
C17 C18 C19 C20 -0.5(4) .
C18 C19 C20 C21 0.1(4) .
C19 C20 C21 C16 0.7(4) .
C17 C16 C21 C20 -1.1(3) .
P1 C16 C21 C20 178.1(2) .
C16 P1 C22 C27 -86.56(18) .
C15 P1 C22 C27 166.41(16) .
Ir1 P1 C22 C27 43.75(18) .
C16 P1 C22 C23 91.44(19) .
C15 P1 C22 C23 -15.6(2) .
Ir1 P1 C22 C23 -138.25(16) .
C27 C22 C23 C24 -0.3(3) .
P1 C22 C23 C24 -178.24(17) .
C22 C23 C24 C25 0.8(3) .
C23 C24 C25 C26 -0.7(4) .
C24 C25 C26 C27 0.2(4) .
C25 C26 C27 C22 0.4(4) .
C23 C22 C27 C26 -0.3(3) .
P1 C22 C27 C26 177.80(18) .
C34 B1 C28 C29 94.8(2) .
C46 B1 C28 C29 -25.5(3) .
C40 B1 C28 C29 -143.83(19) .
C34 B1 C28 C33 -81.8(2) .
C46 B1 C28 C33 157.87(18) .
C40 B1 C28 C33 39.6(2) .
C33 C28 C29 C30 -0.2(3) .
B1 C28 C29 C30 -176.99(19) .
C28 C29 C30 C31 0.9(3) .
C29 C30 C31 C32 -0.6(3) .
C30 C31 C32 C33 -0.3(3) .
C31 C32 C33 C28 1.0(3) .
C29 C28 C33 C32 -0.8(3) .
B1 C28 C33 C32 176.07(19) .
C28 B1 C34 C39 -161.47(19) .
C46 B1 C34 C39 -42.8(3) .
C40 B1 C34 C39 76.7(2) .
C28 B1 C34 C35 19.3(3) .
C46 B1 C34 C35 137.98(19) .
C40 B1 C34 C35 -102.5(2) .
C39 C34 C35 C36 1.2(3) .
B1 C34 C35 C36 -179.6(2) .
C34 C35 C36 C37 -1.1(3) .
C35 C36 C37 C38 0.4(4) .
C36 C37 C38 C39 0.2(4) .
C37 C38 C39 C34 0.0(4) .
C35 C34 C39 C38 -0.6(3) .
B1 C34 C39 C38 -179.9(2) .
C28 B1 C40 C45 -147.34(18) .
C34 B1 C40 C45 -26.4(3) .
C46 B1 C40 C45 94.6(2) .
C28 B1 C40 C41 35.4(2) .
C34 B1 C40 C41 156.33(17) .
C46 B1 C40 C41 -82.7(2) .
C45 C40 C41 C42 1.0(3) .
B1 C40 C41 C42 178.51(18) .
C40 C41 C42 C43 -1.1(3) .
C41 C42 C43 C44 0.3(3) .
C42 C43 C44 C45 0.3(3) .
C43 C44 C45 C40 -0.3(3) .
C41 C40 C45 C44 -0.4(3) .
B1 C40 C45 C44 -177.78(18) .
C28 B1 C46 C51 -85.4(2) .
C34 B1 C46 C51 155.11(18) .
C40 B1 C46 C51 34.5(2) .
C28 B1 C46 C47 89.3(2) .
C34 B1 C46 C47 -30.2(3) .
C40 B1 C46 C47 -150.86(19) .
C51 C46 C47 C48 0.6(3) .
B1 C46 C47 C48 -174.4(2) .
C46 C47 C48 C49 -0.2(3) .
C47 C48 C49 C50 -0.5(3) .
C48 C49 C50 C51 0.8(3) .
C49 C50 C51 C46 -0.3(3) .
C47 C46 C51 C50 -0.4(3) .
B1 C46 C51 C50 174.65(19) .
C1S C2S C3S C3S 174.4(5) 2_676
C4S C5S C6S C7S -168.7(13) .
C5S C6S C7S C8S -172.9(11) .
C6S C7S C8S C9S 174.7(13) .
