#------------------------------------------------------------------------------
#$Date: 2021-10-07 01:15:23 +0300 (Thu, 07 Oct 2021) $
#$Revision: 269796 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/48/1564840.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_1564840
loop_
_publ_author_name
'Cao, Yihan'
'Shih, Wei-Chun'
'Bhuvanesh, Nattamai'
'Zhou, Jia'
'Ozerov, Oleg V.'
_publ_section_title
;
 Cooperative C-H Activation of Pyridine by PBP Complexes of Rh and Ir Can
 Lead to Bridging 2-Pyridyls with Different Connectivity to the B-M Unit
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC01850G
_journal_year                    2021
_chemical_formula_moiety         'C33 H43 B Ir N P2, 0.5(C7 H8)'
_chemical_formula_sum            'C36.5 H47 B Ir N P2'
_chemical_formula_weight         764.70
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-06-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-06 deposited with the CCDC.	2021-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                117.239(2)
_cell_angle_beta                 90.452(2)
_cell_angle_gamma                92.091(2)
_cell_formula_units_Z            4
_cell_length_a                   11.8373(4)
_cell_length_b                   17.7095(6)
_cell_length_c                   18.0512(6)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      33.995
_cell_measurement_theta_min      2.670
_cell_volume                     3361.0(2)
_computing_cell_refinement
'SAINT V8.38 Bruker AXS Inc., Madison, WI, USA.'
_computing_data_reduction
'SAINT V8.38 Bruker AXS Inc., Madison, WI, USA.'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      110.0
_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_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            149950
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.269
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.094
_exptl_absorpt_correction_T_max  0.2740
_exptl_absorpt_correction_T_min  0.1458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1055 before and 0.0571 after correction. The Ratio of minimum to maximum transmission is 0.5321. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_description       plate
_exptl_crystal_F_000             1540
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Toluene, pentane'
_exptl_crystal_size_max          0.528
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     783
_refine_ls_number_reflns         15415
_refine_ls_number_restraints     122
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0183
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0130P)²+3.7637P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0382
_refine_ls_wR_factor_ref         0.0411
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13528
_reflns_number_total             15415
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc01850g3.cif
_cod_data_source_block           yhc228
_cod_original_formula_sum        'C36.50 H47 B Ir N P2'
_cod_database_code               1564840
_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_max   0.834
_shelx_estimated_absorpt_t_min   0.221
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All Ir(H) groups
2. Restrained distances
 P4-C64A \\sim P4-C64
 with sigma of 0.02
 C65A-C64A \\sim C66-C64 \\sim C66A-C64A \\sim C65-C64
 with sigma of 0.02
 C65-C66 \\sim C65A-C66A
 with sigma of 0.02
 P4-C65 \\sim P4-C66 \\sim P4-C65A \\sim P4-C66A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
P4 \\sim C64 \\sim C65 \\sim C66 \\sim C64A \\sim C65A \\sim C66A: within 2A
with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C66A) = Uanis(C65)
Uanis(C65A) = Uanis(C66)
4. Rigid body (RIGU) restrains
 P4, C64, C65, C66, C64A, C65A, C66A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(C64A)=Sof(H64A)=Sof(C65A)=Sof(H65D)=Sof(H65E)=Sof(H65F)=Sof(C66A)=
 Sof(H66D)=Sof(H66E)=Sof(H66F)=1-FVAR(1)
 Sof(C64)=Sof(H64)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=Sof(C66)=Sof(H66A)=
 Sof(H66B)=Sof(H66C)=FVAR(1)
6.a Riding coordinates:
 Ir1(H), Ir2(HA)
6.b Ternary CH refined with riding coordinates:
 C22(H22), C25(H25), C28(H28), C31(H31), C55(H55), C58(H58), C61(H61),
 C64(H64), C64A(H64A)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C18(H18), C19(H19), C20(H20), C21(H21), C35(H35), C36(H36), C39(H39),
  C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47),
 C51(H51), C52(H52), C53(H53), C54(H54), C2S(H2S), C3S(H3S), C4S(H4S), C5S(H5S),
  C6S(H6S)
6.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C),
 C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C65(H65A,H65B,
 H65C), C66(H66A,H66B,H66C), C65A(H65D,H65E,H65F), C66A(H66D,H66E,H66F),
 C7S(H7SA,H7SB,H7SC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 0.84531(2) 0.68332(2) 0.25412(2) 0.01095(2) Uani 1 1 d . . . . .
H H 0.894332 0.738945 0.225106 0.016 Uiso 1 1 d R . . . .
P1 P 0.74024(5) 0.64249(3) 0.13476(3) 0.01269(11) Uani 1 1 d . . . . .
P2 P 0.92769(5) 0.77089(4) 0.37968(4) 0.01410(11) Uani 1 1 d . . . . .
B1 B 0.6844(2) 0.72356(15) 0.31706(15) 0.0124(5) Uani 1 1 d . . . . .
N1 N 0.66450(15) 0.63189(11) 0.31365(11) 0.0113(3) Uani 1 1 d . . . . .
C1 C 0.76516(18) 0.59793(13) 0.28418(13) 0.0129(4) Uani 1 1 d . . . . .
C2 C 0.7828(2) 0.51528(14) 0.27723(14) 0.0161(4) Uani 1 1 d . . . . .
H2 H 0.852889 0.489717 0.257944 0.019 Uiso 1 1 calc R . . . .
C3 C 0.7009(2) 0.47285(14) 0.29777(14) 0.0175(5) Uani 1 1 d . . . . .
H3 H 0.714328 0.418012 0.292347 0.021 Uiso 1 1 calc R . . . .
C4 C 0.59488(19) 0.50996(13) 0.32743(14) 0.0143(4) Uani 1 1 d . . . . .
C5 C 0.57796(19) 0.59171(13) 0.33450(13) 0.0131(4) Uani 1 1 d . . . . .
C6 C 0.5077(2) 0.46878(14) 0.35002(15) 0.0194(5) Uani 1 1 d . . . . .
H6 H 0.518811 0.414444 0.346609 0.023 Uiso 1 1 calc R . . . .
C7 C 0.4068(2) 0.50670(15) 0.37688(15) 0.0200(5) Uani 1 1 d . . . . .
H7 H 0.349025 0.479237 0.393254 0.024 Uiso 1 1 calc R . . . .
C8 C 0.3890(2) 0.58626(14) 0.38019(14) 0.0179(5) Uani 1 1 d . . . . .
H8 H 0.317849 0.611120 0.396788 0.022 Uiso 1 1 calc R . . . .
C9 C 0.47314(19) 0.62868(13) 0.35971(14) 0.0144(4) Uani 1 1 d . . . . .
H9 H 0.460310 0.682611 0.362633 0.017 Uiso 1 1 calc R . . . .
C10 C 0.60895(19) 0.69782(13) 0.17047(14) 0.0149(4) Uani 1 1 d . . . . .
C11 C 0.5306(2) 0.70499(15) 0.11567(15) 0.0197(5) Uani 1 1 d . . . . .
H11 H 0.540119 0.674447 0.057219 0.024 Uiso 1 1 calc R . . . .
C12 C 0.4394(2) 0.75635(16) 0.14622(16) 0.0231(5) Uani 1 1 d . . . . .
H12 H 0.385823 0.760663 0.109001 0.028 Uiso 1 1 calc R . . . .
C13 C 0.4270(2) 0.80133(15) 0.23157(16) 0.0214(5) Uani 1 1 d . . . . .
H13 H 0.366285 0.838326 0.253113 0.026 Uiso 1 1 calc R . . . .
C14 C 0.50321(19) 0.79248(14) 0.28583(15) 0.0173(5) Uani 1 1 d . . . . .
H14 H 0.492474 0.823178 0.344122 0.021 Uiso 1 1 calc R . . . .
C15 C 0.59585(18) 0.73955(13) 0.25734(14) 0.0127(4) Uani 1 1 d . . . . .
C16 C 0.81278(19) 0.82370(14) 0.44722(14) 0.0156(4) Uani 1 1 d . . . . .
C17 C 0.70253(18) 0.79462(13) 0.41384(13) 0.0124(4) Uani 1 1 d . . . . .
C18 C 0.6146(2) 0.82735(13) 0.47035(14) 0.0159(4) Uani 1 1 d . . . . .
H18 H 0.538990 0.808116 0.451177 0.019 Uiso 1 1 calc R . . . .
C19 C 0.6341(2) 0.88667(14) 0.55308(15) 0.0190(5) Uani 1 1 d . . . . .
H19 H 0.572274 0.907125 0.589152 0.023 Uiso 1 1 calc R . . . .
C20 C 0.7430(2) 0.91614(15) 0.58327(15) 0.0213(5) Uani 1 1 d . . . . .
H20 H 0.756368 0.957843 0.639452 0.026 Uiso 1 1 calc R . . . .
C21 C 0.8322(2) 0.88384(15) 0.53020(15) 0.0213(5) Uani 1 1 d . . . . .
H21 H 0.907472 0.902869 0.550544 0.026 Uiso 1 1 calc R . . . .
C22 C 0.6960(2) 0.52917(14) 0.06479(14) 0.0186(5) Uani 1 1 d . . . . .
H22 H 0.677251 0.523977 0.008490 0.022 Uiso 1 1 calc R . . . .
C23 C 0.5907(2) 0.50035(16) 0.09540(17) 0.0257(5) Uani 1 1 d . . . . .
H23A H 0.605405 0.508275 0.152076 0.039 Uiso 1 1 calc GR . . . .
H23B H 0.572381 0.440126 0.058270 0.039 Uiso 1 1 calc GR . . . .
H23C H 0.527021 0.534187 0.095467 0.039 Uiso 1 1 calc GR . . . .
C24 C 0.7928(2) 0.47037(15) 0.05525(16) 0.0263(6) Uani 1 1 d . . . . .
H24A H 0.859170 0.488230 0.034117 0.040 Uiso 1 1 calc GR . . . .
H24B H 0.769100 0.411765 0.015990 0.040 Uiso 1 1 calc GR . . . .
H24C H 0.811880 0.473556 0.109564 0.040 Uiso 1 1 calc GR . . . .
C25 C 0.7925(2) 0.67896(15) 0.05885(14) 0.0191(5) Uani 1 1 d . . . . .
H25 H 0.741244 0.652560 0.008283 0.023 Uiso 1 1 calc R . . . .
C26 C 0.9119(2) 0.64929(17) 0.03182(17) 0.0291(6) Uani 1 1 d . . . . .
H26A H 0.963804 0.674168 0.080455 0.044 Uiso 1 1 calc GR . . . .
H26B H 0.936699 0.667563 -0.009368 0.044 Uiso 1 1 calc GR . . . .
H26C H 0.911583 0.587149 0.007049 0.044 Uiso 1 1 calc GR . . . .
C27 C 0.7917(2) 0.77561(15) 0.09310(16) 0.0220(5) Uani 1 1 d . . . . .
H27A H 0.715600 0.794791 0.111493 0.033 Uiso 1 1 calc GR . . . .
H27B H 0.813362 0.791001 0.049305 0.033 Uiso 1 1 calc GR . . . .
H27C H 0.845525 0.802894 0.140410 0.033 Uiso 1 1 calc GR . . . .
C28 C 1.0041(2) 0.72860(15) 0.44264(15) 0.0201(5) Uani 1 1 d . . . . .
H28 H 1.046541 0.777006 0.489438 0.024 Uiso 1 1 calc R . . . .
C29 C 0.9213(2) 0.68758(18) 0.47967(17) 0.0269(6) Uani 1 1 d . . . . .
H29A H 0.872047 0.730733 0.518233 0.040 Uiso 1 1 calc GR . . . .
H29B H 0.963605 0.663133 0.509772 0.040 Uiso 1 1 calc GR . . . .
H29C H 0.875183 0.642588 0.434740 0.040 Uiso 1 1 calc GR . . . .
C30 C 1.0884(2) 0.66287(17) 0.39063(18) 0.0283(6) Uani 1 1 d . . . . .
H30A H 1.047674 0.613765 0.345950 0.042 Uiso 1 1 calc GR . . . .
H30B H 1.129773 0.644403 0.426291 0.042 Uiso 1 1 calc GR . . . .
H30C H 1.141875 0.688248 0.366282 0.042 Uiso 1 1 calc GR . . . .
C31 C 1.0222(2) 0.85997(15) 0.38558(15) 0.0206(5) Uani 1 1 d . . . . .
H31 H 1.059978 0.888412 0.442066 0.025 Uiso 1 1 calc R . . . .
C32 C 1.1135(2) 0.82952(16) 0.32030(16) 0.0228(5) Uani 1 1 d . . . . .
H32A H 1.157969 0.787378 0.327077 0.034 Uiso 1 1 calc GR . . . .
H32B H 1.163267 0.877983 0.327462 0.034 Uiso 1 1 calc GR . . . .
H32C H 1.077938 0.803664 0.264431 0.034 Uiso 1 1 calc GR . . . .
C33 C 0.9525(2) 0.92557(15) 0.37425(18) 0.0281(6) Uani 1 1 d . . . . .
H33A H 0.903328 0.896591 0.324356 0.042 Uiso 1 1 calc GR . . . .
H33B H 1.003622 0.966947 0.367968 0.042 Uiso 1 1 calc GR . . . .
H33C H 0.906161 0.955055 0.423178 0.042 Uiso 1 1 calc GR . . . .
Ir2 Ir 0.66739(2) 0.13862(2) 0.16497(2) 0.01273(2) Uani 1 1 d . . . . .
HA H 0.666090 0.173975 0.108478 0.019 Uiso 1 1 d R . . . .
P3 P 0.47935(5) 0.15253(3) 0.15120(4) 0.01416(11) Uani 1 1 d . . . . .
P4 P 0.85274(5) 0.18081(4) 0.19771(4) 0.01819(12) Uani 1 1 d D U . . .
B2 B 0.6430(2) 0.21488(15) 0.30005(15) 0.0142(5) Uani 1 1 d . . . . .
N2 N 0.66230(16) 0.13324(11) 0.31346(12) 0.0144(4) Uani 1 1 d . . . . .
C34 C 0.66457(19) 0.07412(14) 0.23330(14) 0.0163(4) Uani 1 1 d . . . . .
C35 C 0.6705(2) -0.01296(14) 0.21774(15) 0.0190(5) Uani 1 1 d . . . . .
H35 H 0.673225 -0.056765 0.162021 0.023 Uiso 1 1 calc R . . . .
C36 C 0.6723(2) -0.03317(14) 0.28164(15) 0.0197(5) Uani 1 1 d . . . . .
H36 H 0.673208 -0.091162 0.270018 0.024 Uiso 1 1 calc R . . . .
C37 C 0.67275(19) 0.03127(14) 0.36596(15) 0.0165(4) Uani 1 1 d . . . . .
C38 C 0.67063(19) 0.11708(14) 0.38081(14) 0.0146(4) Uani 1 1 d . . . . .
C39 C 0.6754(2) 0.01408(15) 0.43496(16) 0.0208(5) Uani 1 1 d . . . . .
H39 H 0.673918 -0.043135 0.426079 0.025 Uiso 1 1 calc R . . . .
C40 C 0.6800(2) 0.07905(16) 0.51448(16) 0.0209(5) Uani 1 1 d . . . . .
H40 H 0.680442 0.066773 0.560496 0.025 Uiso 1 1 calc R . . . .
C41 C 0.68415(19) 0.16400(15) 0.52834(15) 0.0184(5) Uani 1 1 d . . . . .
H41 H 0.690302 0.208699 0.583761 0.022 Uiso 1 1 calc R . . . .
C42 C 0.67942(19) 0.18318(14) 0.46280(14) 0.0163(4) Uani 1 1 d . . . . .
H42 H 0.682070 0.240770 0.472844 0.020 Uiso 1 1 calc R . . . .
C43 C 0.4318(2) 0.22026(13) 0.25571(14) 0.0158(4) Uani 1 1 d . . . . .
C44 C 0.3208(2) 0.24658(15) 0.27208(15) 0.0210(5) Uani 1 1 d . . . . .
H44 H 0.268549 0.233161 0.227113 0.025 Uiso 1 1 calc R . . . .
C45 C 0.2864(2) 0.29220(16) 0.35359(16) 0.0235(5) Uani 1 1 d . . . . .
H45 H 0.211099 0.310450 0.364573 0.028 Uiso 1 1 calc R . . . .
C46 C 0.3629(2) 0.31077(15) 0.41866(15) 0.0216(5) Uani 1 1 d . . . . .
H46 H 0.339630 0.340408 0.474667 0.026 Uiso 1 1 calc R . . . .
C47 C 0.4734(2) 0.28613(14) 0.40209(14) 0.0175(5) Uani 1 1 d . . . . .
H47 H 0.524708 0.299706 0.447634 0.021 Uiso 1 1 calc R . . . .
C48 C 0.5129(2) 0.24172(13) 0.32037(14) 0.0148(4) Uani 1 1 d . . . . .
C49 C 0.8466(2) 0.27656(14) 0.29772(14) 0.0169(5) Uani 1 1 d . . . . .
C50 C 0.7435(2) 0.28791(13) 0.33932(14) 0.0153(4) Uani 1 1 d . . . . .
C51 C 0.7354(2) 0.36421(14) 0.41324(14) 0.0168(5) Uani 1 1 d . . . . .
H51 H 0.667650 0.374088 0.443490 0.020 Uiso 1 1 calc R . . . .
C52 C 0.8237(2) 0.42587(14) 0.44359(15) 0.0202(5) Uani 1 1 d . . . . .
H52 H 0.815051 0.477062 0.493376 0.024 Uiso 1 1 calc R . . . .
C53 C 0.9235(2) 0.41268(15) 0.40153(15) 0.0218(5) Uani 1 1 d . . . . .
H53 H 0.983656 0.454673 0.422124 0.026 Uiso 1 1 calc R . . . .
C54 C 0.9356(2) 0.33765(15) 0.32886(15) 0.0208(5) Uani 1 1 d . . . . .
H54 H 1.004793 0.327870 0.300230 0.025 Uiso 1 1 calc R . . . .
C55 C 0.3830(2) 0.05530(15) 0.10860(16) 0.0224(5) Uani 1 1 d . . . . .
H55 H 0.420819 0.011869 0.058716 0.027 Uiso 1 1 calc R . . . .
C56 C 0.3753(2) 0.01913(17) 0.17052(19) 0.0319(6) Uani 1 1 d . . . . .
H56A H 0.451654 0.012567 0.187530 0.048 Uiso 1 1 calc GR . . . .
H56B H 0.334485 -0.036403 0.144249 0.048 Uiso 1 1 calc GR . . . .
H56C H 0.334836 0.057951 0.219599 0.048 Uiso 1 1 calc GR . . . .
C57 C 0.2638(2) 0.06239(18) 0.0783(2) 0.0354(7) Uani 1 1 d . . . . .
H57A H 0.221658 0.102566 0.125614 0.053 Uiso 1 1 calc GR . . . .
H57B H 0.224057 0.006446 0.053904 0.053 Uiso 1 1 calc GR . . . .
H57C H 0.269866 0.082671 0.036247 0.053 Uiso 1 1 calc GR . . . .
C58 C 0.4372(2) 0.20694(15) 0.08959(14) 0.0190(5) Uani 1 1 d . . . . .
H58 H 0.353164 0.210904 0.091685 0.023 Uiso 1 1 calc R . . . .
C59 C 0.4681(2) 0.15444(16) -0.00145(15) 0.0258(5) Uani 1 1 d . . . . .
H59A H 0.550373 0.150581 -0.005299 0.039 Uiso 1 1 calc GR . . . .
H59B H 0.441070 0.181849 -0.034277 0.039 Uiso 1 1 calc GR . . . .
H59C H 0.432520 0.097212 -0.023181 0.039 Uiso 1 1 calc GR . . . .
C60 C 0.4898(2) 0.29715(15) 0.12484(16) 0.0240(5) Uani 1 1 d . . . . .
H60A H 0.469296 0.329684 0.183248 0.036 Uiso 1 1 calc GR . . . .
H60B H 0.461424 0.324789 0.092597 0.036 Uiso 1 1 calc GR . . . .
H60C H 0.572228 0.294845 0.121281 0.036 Uiso 1 1 calc GR . . . .
C61 C 0.9324(2) 0.21923(17) 0.13201(17) 0.0306(6) Uani 1 1 d . . . . .
H61 H 1.009347 0.239700 0.158507 0.037 Uiso 1 1 calc R . . . .
C62 C 0.8780(3) 0.29350(18) 0.12794(19) 0.0371(7) Uani 1 1 d . . . . .
H62A H 0.803177 0.275023 0.100488 0.056 Uiso 1 1 calc GR . . . .
H62B H 0.925550 0.314072 0.096145 0.056 Uiso 1 1 calc GR . . . .
H62C H 0.870090 0.339410 0.184541 0.056 Uiso 1 1 calc GR . . . .
C63 C 0.9483(3) 0.1486(2) 0.0438(2) 0.0504(9) Uani 1 1 d . . . . .
H63A H 0.987816 0.102259 0.046583 0.076 Uiso 1 1 calc GR . . . .
H63B H 0.992992 0.171188 0.012357 0.076 Uiso 1 1 calc GR . . . .
H63C H 0.874174 0.127082 0.016006 0.076 Uiso 1 1 calc GR . . . .
C64 C 0.9650(3) 0.1175(2) 0.2124(2) 0.0217(8) Uani 0.767(5) 1 d D U P A 1
H64 H 1.040049 0.141570 0.206302 0.026 Uiso 0.767(5) 1 calc R . P A 1
C65 C 0.9535(4) 0.0240(2) 0.1459(3) 0.0314(11) Uani 0.767(5) 1 d D U P A 1
H65A H 0.880837 -0.001098 0.151378 0.047 Uiso 0.767(5) 1 calc GR . P A 1
H65B H 1.015241 -0.007372 0.153576 0.047 Uiso 0.767(5) 1 calc GR . P A 1
H65C H 0.957069 0.020761 0.090290 0.047 Uiso 0.767(5) 1 calc GR . P A 1
C66 C 0.9625(3) 0.1220(2) 0.2989(2) 0.0291(8) Uani 0.767(5) 1 d D U P A 1
H66A H 0.972626 0.181336 0.341486 0.044 Uiso 0.767(5) 1 calc GR . P A 1
H66B H 1.023654 0.089070 0.304788 0.044 Uiso 0.767(5) 1 calc GR . P A 1
H66C H 0.889609 0.098293 0.305991 0.044 Uiso 0.767(5) 1 calc GR . P A 1
C64A C 0.9273(10) 0.1086(6) 0.2362(8) 0.020(3) Uani 0.233(5) 1 d D U P A 2
H64A H 0.877793 0.105632 0.279538 0.024 Uiso 0.233(5) 1 calc R . P A 2
C65A C 1.0415(9) 0.1428(7) 0.2782(7) 0.0291(8) Uani 0.233(5) 1 d D U P A 2
H65D H 1.087131 0.161225 0.243876 0.044 Uiso 0.233(5) 1 calc GR . P A 2
H65E H 1.079766 0.098205 0.285100 0.044 Uiso 0.233(5) 1 calc GR . P A 2
H65F H 1.031689 0.191303 0.333014 0.044 Uiso 0.233(5) 1 calc GR . P A 2
C66A C 0.9318(15) 0.0179(7) 0.1668(9) 0.0314(11) Uani 0.233(5) 1 d D U P A 2
H66D H 0.862019 0.002747 0.132529 0.047 Uiso 0.233(5) 1 calc GR . P A 2
H66E H 0.939365 -0.021106 0.191205 0.047 Uiso 0.233(5) 1 calc GR . P A 2
H66F H 0.996783 0.013573 0.132042 0.047 Uiso 0.233(5) 1 calc GR . P A 2
C1S C 0.1902(2) 0.46862(15) 0.18237(15) 0.0224(5) Uani 1 1 d . . . . .
C2S C 0.0874(2) 0.50156(16) 0.17633(16) 0.0270(6) Uani 1 1 d . . . . .
H2S H 0.018748 0.472507 0.177176 0.032 Uiso 1 1 calc R . . . .
C3S C 0.0837(3) 0.57601(17) 0.16909(17) 0.0308(6) Uani 1 1 d . . . . .
H3S H 0.012922 0.597724 0.165257 0.037 Uiso 1 1 calc R . . . .
C4S C 0.1831(3) 0.61877(17) 0.16744(16) 0.0304(6) Uani 1 1 d . . . . .
H4S H 0.180746 0.669551 0.161971 0.036 Uiso 1 1 calc R . . . .
C5S C 0.2859(2) 0.58714(16) 0.17381(16) 0.0281(6) Uani 1 1 d . . . . .
H5S H 0.354356 0.616685 0.173466 0.034 Uiso 1 1 calc R . . . .
C6S C 0.2892(2) 0.51223(16) 0.18070(15) 0.0234(5) Uani 1 1 d . . . . .
H6S H 0.360162 0.490582 0.184315 0.028 Uiso 1 1 calc R . . . .
C7S C 0.1946(2) 0.38751(18) 0.1896(2) 0.0328(6) Uani 1 1 d . . . . .
H7SA H 0.189459 0.338856 0.133891 0.049 Uiso 1 1 calc GR . . . .
H7SB H 0.131168 0.383699 0.222529 0.049 Uiso 1 1 calc GR . . . .
H7SC H 0.266012 0.387099 0.217266 0.049 Uiso 1 1 calc GR . . . .
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'
B B 0.0013 0.0007 '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'
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
_geom_angle_publ_flag
P1 Ir1 H 80.1 . . ?
P2 Ir1 H 86.8 . . ?
P2 Ir1 P1 158.74(2) . . ?
B1 Ir1 H 114.6 . . ?
B1 Ir1 P1 84.88(7) . . ?
B1 Ir1 P2 85.56(7) . . ?
C1 Ir1 H 173.9 . . ?
C1 Ir1 P1 93.86(6) . . ?
C1 Ir1 P2 99.20(6) . . ?
C1 Ir1 B1 64.93(8) . . ?
C10 P1 Ir1 103.90(7) . . ?
C10 P1 C22 105.57(11) . . ?
C10 P1 C25 103.48(10) . . ?
C22 P1 Ir1 122.77(8) . . ?
C25 P1 Ir1 117.25(8) . . ?
C25 P1 C22 101.88(11) . . ?
C16 P2 Ir1 105.69(8) . . ?
C16 P2 C28 101.56(11) . . ?
C16 P2 C31 103.91(11) . . ?
C28 P2 Ir1 121.64(8) . . ?
C31 P2 Ir1 117.17(8) . . ?
C31 P2 C28 104.43(11) . . ?
N1 B1 Ir1 89.68(12) . . ?
N1 B1 C15 112.68(17) . . ?
N1 B1 C17 108.80(17) . . ?
C15 B1 Ir1 110.02(15) . . ?
C15 B1 C17 119.47(17) . . ?
C17 B1 Ir1 112.29(15) . . ?
C1 N1 B1 100.11(17) . . ?
C1 N1 C5 124.72(18) . . ?
C5 N1 B1 135.14(18) . . ?
N1 C1 Ir1 104.56(14) . . ?
N1 C1 C2 116.78(19) . . ?
C2 C1 Ir1 138.48(17) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.2(2) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 118.0(2) . . ?
C6 C4 C3 122.8(2) . . ?
C6 C4 C5 119.2(2) . . ?
N1 C5 C4 118.6(2) . . ?
N1 C5 C9 121.55(19) . . ?
C9 C5 C4 119.8(2) . . ?
C4 C6 H6 119.8 . . ?
C7 C6 C4 120.4(2) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0(2) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(2) . . ?
C9 C8 H8 119.5 . . ?
C5 C9 H9 120.2 . . ?
C8 C9 C5 119.6(2) . . ?
C8 C9 H9 120.2 . . ?
C11 C10 P1 122.27(18) . . ?
C11 C10 C15 121.6(2) . . ?
C15 C10 P1 115.86(16) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(2) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.3(2) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 118.8 . . ?
C13 C14 C15 122.3(2) . . ?
C15 C14 H14 118.8 . . ?
C10 C15 B1 119.31(19) . . ?
C10 C15 C14 116.1(2) . . ?
C14 C15 B1 124.6(2) . . ?
C17 C16 P2 116.23(16) . . ?
C21 C16 P2 121.81(18) . . ?
C21 C16 C17 121.7(2) . . ?
C16 C17 B1 119.82(19) . . ?
C18 C17 B1 124.4(2) . . ?
C18 C17 C16 115.7(2) . . ?
C17 C18 H18 118.7 . . ?
C19 C18 C17 122.5(2) . . ?
C19 C18 H18 118.7 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(2) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.6 . . ?
C19 C20 C21 118.9(2) . . ?
C21 C20 H20 120.6 . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.8(2) . . ?
C20 C21 H21 119.6 . . ?
P1 C22 H22 107.9 . . ?
C23 C22 P1 112.21(16) . . ?
C23 C22 H22 107.9 . . ?
C23 C22 C24 109.9(2) . . ?
C24 C22 P1 110.90(17) . . ?
C24 C22 H22 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P1 C25 H25 107.9 . . ?
C26 C25 P1 110.85(16) . . ?
C26 C25 H25 107.9 . . ?
C26 C25 C27 109.4(2) . . ?
C27 C25 P1 112.71(16) . . ?
C27 C25 H25 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P2 C28 H28 108.5 . . ?
C29 C28 P2 111.07(16) . . ?
C29 C28 H28 108.5 . . ?
C30 C28 P2 111.72(17) . . ?
C30 C28 H28 108.5 . . ?
C30 C28 C29 108.6(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
P2 C31 H31 108.4 . . ?
C32 C31 P2 112.32(16) . . ?
C32 C31 H31 108.4 . . ?
C32 C31 C33 109.2(2) . . ?
C33 C31 P2 110.12(17) . . ?
C33 C31 H31 108.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
P3 Ir2 HA 78.2 . . ?
P3 Ir2 P4 157.37(2) . . ?
P4 Ir2 HA 90.4 . . ?
B2 Ir2 HA 122.8 . . ?
B2 Ir2 P3 85.39(7) . . ?
B2 Ir2 P4 84.57(7) . . ?
C34 Ir2 HA 172.9 . . ?
C34 Ir2 P3 100.67(7) . . ?
C34 Ir2 P4 92.98(7) . . ?
C34 Ir2 B2 63.77(9) . . ?
C43 P3 Ir2 105.98(8) . . ?
C43 P3 C55 106.02(11) . . ?
C43 P3 C58 104.43(10) . . ?
C55 P3 Ir2 118.89(8) . . ?
C58 P3 Ir2 117.19(8) . . ?
C58 P3 C55 103.00(11) . . ?
C49 P4 Ir2 102.96(8) . . ?
C49 P4 C61 103.03(11) . . ?
C49 P4 C64 105.36(13) . . ?
C49 P4 C64A 98.6(3) . . ?
C61 P4 Ir2 118.69(10) . . ?
C61 P4 C64A 118.8(4) . . ?
C64 P4 Ir2 125.98(13) . . ?
C64 P4 C61 98.26(17) . . ?
C64A P4 Ir2 110.7(4) . . ?
N2 B2 Ir2 90.08(13) . . ?
N2 B2 C48 109.01(18) . . ?
N2 B2 C50 114.01(18) . . ?
C48 B2 Ir2 111.87(15) . . ?
C50 B2 Ir2 109.31(15) . . ?
C50 B2 C48 118.92(18) . . ?
C34 N2 B2 99.14(17) . . ?
C34 N2 C38 124.98(18) . . ?
C38 N2 B2 135.82(18) . . ?
N2 C34 Ir2 106.10(14) . . ?
N2 C34 C35 116.8(2) . . ?
C35 C34 Ir2 137.00(18) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.8(2) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 119.5 . . ?
C35 C36 C37 121.0(2) . . ?
C37 C36 H36 119.5 . . ?
C38 C37 C36 117.9(2) . . ?
C39 C37 C36 123.5(2) . . ?
C39 C37 C38 118.7(2) . . ?
N2 C38 C37 118.4(2) . . ?
N2 C38 C42 121.61(19) . . ?
C42 C38 C37 120.0(2) . . ?
C37 C39 H39 119.7 . . ?
C40 C39 C37 120.6(2) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.2(2) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.9(2) . . ?
C42 C41 H41 119.6 . . ?
C38 C42 H42 120.2 . . ?
C41 C42 C38 119.6(2) . . ?
C41 C42 H42 120.2 . . ?
C44 C43 P3 122.84(18) . . ?
C44 C43 C48 121.5(2) . . ?
C48 C43 P3 115.59(17) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.5(2) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 120.4 . . ?
C46 C45 C44 119.3(2) . . ?
C46 C45 H45 120.4 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.0(2) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 118.7 . . ?
C46 C47 C48 122.7(2) . . ?
C48 C47 H47 118.7 . . ?
C43 C48 B2 120.9(2) . . ?
C43 C48 C47 115.9(2) . . ?
C47 C48 B2 123.2(2) . . ?
C50 C49 P4 115.98(17) . . ?
C54 C49 P4 122.33(18) . . ?
C54 C49 C50 121.6(2) . . ?
C49 C50 B2 119.38(19) . . ?
C51 C50 B2 124.3(2) . . ?
C51 C50 C49 116.3(2) . . ?
C50 C51 H51 118.9 . . ?
C52 C51 C50 122.1(2) . . ?
C52 C51 H51 118.9 . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.1(2) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 120.2 . . ?
C52 C53 C54 119.6(2) . . ?
C54 C53 H53 120.2 . . ?
C49 C54 H54 119.9 . . ?
C53 C54 C49 120.3(2) . . ?
C53 C54 H54 119.9 . . ?
P3 C55 H55 106.1 . . ?
C56 C55 P3 110.16(18) . . ?
C56 C55 H55 106.1 . . ?
C56 C55 C57 110.1(2) . . ?
C57 C55 P3 117.56(18) . . ?
C57 C55 H55 106.1 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
P3 C58 H58 107.9 . . ?
C59 C58 P3 110.04(16) . . ?
C59 C58 H58 107.9 . . ?
C59 C58 C60 110.7(2) . . ?
C60 C58 P3 112.24(16) . . ?
C60 C58 H58 107.9 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
P4 C61 H61 107.4 . . ?
C62 C61 P4 112.41(18) . . ?
C62 C61 H61 107.4 . . ?
C62 C61 C63 109.7(3) . . ?
C63 C61 P4 112.4(2) . . ?
C63 C61 H61 107.4 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
P4 C64 H64 108.2 . . ?
C65 C64 P4 111.1(3) . . ?
C65 C64 H64 108.2 . . ?
C66 C64 P4 111.8(3) . . ?
C66 C64 H64 108.2 . . ?
C66 C64 C65 109.2(3) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
P4 C64A H64A 106.1 . . ?
C65A C64A P4 114.7(8) . . ?
C65A C64A H64A 106.1 . . ?
C65A C64A C66A 111.9(10) . . ?
C66A C64A P4 111.2(8) . . ?
C66A C64A H64A 106.1 . . ?
C64A C65A H65D 109.5 . . ?
C64A C65A H65E 109.5 . . ?
C64A C65A H65F 109.5 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C64A C66A H66D 109.5 . . ?
C64A C66A H66E 109.5 . . ?
C64A C66A H66F 109.5 . . ?
H66D C66A H66E 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
C2S C1S C7S 121.2(2) . . ?
C6S C1S C2S 118.3(2) . . ?
C6S C1S C7S 120.5(2) . . ?
C1S C2S H2S 119.5 . . ?
C3S C2S C1S 121.0(3) . . ?
C3S C2S H2S 119.5 . . ?
C2S C3S H3S 120.0 . . ?
C4S C3S C2S 120.1(3) . . ?
C4S C3S H3S 120.0 . . ?
C3S C4S H4S 120.2 . . ?
C3S C4S C5S 119.6(2) . . ?
C5S C4S H4S 120.2 . . ?
C4S C5S H5S 119.9 . . ?
C4S C5S C6S 120.1(3) . . ?
C6S C5S H5S 119.9 . . ?
C1S C6S C5S 120.9(2) . . ?
C1S C6S H6S 119.6 . . ?
C5S C6S H6S 119.6 . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
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 H 1.4200 . ?
Ir1 P1 2.2755(6) . ?
Ir1 P2 2.2650(6) . ?
Ir1 B1 2.195(2) . ?
Ir1 C1 2.034(2) . ?
P1 C10 1.827(2) . ?
P1 C22 1.868(2) . ?
P1 C25 1.863(2) . ?
P2 C16 1.813(2) . ?
P2 C28 1.866(2) . ?
P2 C31 1.862(2) . ?
B1 N1 1.605(3) . ?
B1 C15 1.620(3) . ?
B1 C17 1.626(3) . ?
N1 C1 1.354(3) . ?
N1 C5 1.377(3) . ?
C1 C2 1.434(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.360(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.429(3) . ?
C4 C5 1.416(3) . ?
C4 C6 1.410(3) . ?
C5 C9 1.404(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.371(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.407(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.378(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.401(3) . ?
C10 C15 1.407(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.410(3) . ?
C16 C17 1.409(3) . ?
C16 C21 1.395(3) . ?
C17 C18 1.407(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(3) . ?
C21 H21 0.9500 . ?
C22 H22 1.0000 . ?
C22 C23 1.530(4) . ?
C22 C24 1.534(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.530(4) . ?
C25 C27 1.531(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.529(4) . ?
C28 C30 1.527(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C32 1.526(3) . ?
C31 C33 1.535(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
Ir2 HA 1.4203 . ?
Ir2 P3 2.2725(6) . ?
Ir2 P4 2.2753(6) . ?
Ir2 B2 2.209(2) . ?
Ir2 C34 2.029(2) . ?
P3 C43 1.819(2) . ?
P3 C55 1.867(2) . ?
P3 C58 1.850(2) . ?
P4 C49 1.830(2) . ?
P4 C61 1.862(3) . ?
P4 C64 1.862(4) . ?
P4 C64A 1.946(11) . ?
B2 N2 1.595(3) . ?
B2 C48 1.623(3) . ?
B2 C50 1.621(3) . ?
N2 C34 1.344(3) . ?
N2 C38 1.374(3) . ?
C34 C35 1.440(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.355(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.424(3) . ?
C37 C38 1.418(3) . ?
C37 C39 1.411(3) . ?
C38 C42 1.405(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.367(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.407(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.373(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.399(3) . ?
C43 C48 1.406(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.389(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.384(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.386(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.410(3) . ?
C49 C50 1.410(3) . ?
C49 C54 1.396(3) . ?
C50 C51 1.406(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.394(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.378(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.389(3) . ?
C54 H54 0.9500 . ?
C55 H55 1.0000 . ?
C55 C56 1.523(4) . ?
C55 C57 1.539(4) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58 1.0000 . ?
C58 C59 1.528(3) . ?
C58 C60 1.528(3) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61 1.0000 . ?
C61 C62 1.517(4) . ?
C61 C63 1.527(4) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64 1.0000 . ?
C64 C65 1.538(5) . ?
C64 C66 1.529(5) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C64A H64A 1.0000 . ?
C64A C65A 1.508(11) . ?
C64A C66A 1.522(12) . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 0.9800 . ?
C1S C2S 1.393(4) . ?
C1S C6S 1.388(4) . ?
C1S C7S 1.504(3) . ?
C2S H2S 0.9500 . ?
C2S C3S 1.385(4) . ?
C3S H3S 0.9500 . ?
C3S C4S 1.383(4) . ?
C4S H4S 0.9500 . ?
C4S C5S 1.384(4) . ?
C5S H5S 0.9500 . ?
C5S C6S 1.390(4) . ?
C6S H6S 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 P1 C10 C11 165.83(17) . . . . ?
Ir1 P1 C10 C15 -8.61(17) . . . . ?
Ir1 P1 C22 C23 82.02(18) . . . . ?
Ir1 P1 C22 C24 -41.4(2) . . . . ?
Ir1 P1 C25 C26 57.82(19) . . . . ?
Ir1 P1 C25 C27 -65.23(19) . . . . ?
Ir1 P2 C16 C17 6.93(18) . . . . ?
Ir1 P2 C16 C21 -179.16(18) . . . . ?
Ir1 P2 C28 C29 -72.06(19) . . . . ?
Ir1 P2 C28 C30 49.3(2) . . . . ?
Ir1 P2 C31 C32 -53.08(19) . . . . ?
Ir1 P2 C31 C33 68.79(19) . . . . ?
Ir1 B1 N1 C1 6.97(15) . . . . ?
Ir1 B1 N1 C5 -174.9(2) . . . . ?
Ir1 B1 C15 C10 24.4(2) . . . . ?
Ir1 B1 C15 C14 -156.51(18) . . . . ?
Ir1 B1 C17 C16 0.8(2) . . . . ?
Ir1 B1 C17 C18 -175.50(16) . . . . ?
Ir1 C1 C2 C3 -172.80(19) . . . . ?
P1 C10 C11 C12 -171.83(18) . . . . ?
P1 C10 C15 B1 -9.8(3) . . . . ?
P1 C10 C15 C14 171.01(16) . . . . ?
P2 C16 C17 B1 -5.3(3) . . . . ?
P2 C16 C17 C18 171.29(15) . . . . ?
P2 C16 C21 C20 -172.50(19) . . . . ?
B1 N1 C1 Ir1 -7.78(16) . . . . ?
B1 N1 C1 C2 176.23(19) . . . . ?
B1 N1 C5 C4 -175.8(2) . . . . ?
B1 N1 C5 C9 6.3(4) . . . . ?
B1 C17 C18 C19 178.5(2) . . . . ?
N1 B1 C15 C10 -74.0(2) . . . . ?
N1 B1 C15 C14 105.1(2) . . . . ?
N1 B1 C17 C16 98.4(2) . . . . ?
N1 B1 C17 C18 -77.8(2) . . . . ?
N1 C1 C2 C3 1.3(3) . . . . ?
N1 C5 C9 C8 -179.9(2) . . . . ?
C1 N1 C5 C4 2.0(3) . . . . ?
C1 N1 C5 C9 -175.9(2) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C2 C3 C4 C6 -179.6(2) . . . . ?
C3 C4 C5 N1 -0.8(3) . . . . ?
C3 C4 C5 C9 177.1(2) . . . . ?
C3 C4 C6 C7 -179.0(2) . . . . ?
C4 C5 C9 C8 2.3(3) . . . . ?
C4 C6 C7 C8 1.5(4) . . . . ?
C5 N1 C1 Ir1 173.80(16) . . . . ?
C5 N1 C1 C2 -2.2(3) . . . . ?
C5 C4 C6 C7 1.3(3) . . . . ?
C6 C4 C5 N1 178.9(2) . . . . ?
C6 C4 C5 C9 -3.2(3) . . . . ?
C6 C7 C8 C9 -2.4(4) . . . . ?
C7 C8 C9 C5 0.5(3) . . . . ?
C10 P1 C22 C23 -36.39(19) . . . . ?
C10 P1 C22 C24 -159.77(17) . . . . ?
C10 P1 C25 C26 171.47(18) . . . . ?
C10 P1 C25 C27 48.4(2) . . . . ?
C10 C11 C12 C13 0.7(4) . . . . ?
C11 C10 C15 B1 175.7(2) . . . . ?
C11 C10 C15 C14 -3.5(3) . . . . ?
C11 C12 C13 C14 -2.3(4) . . . . ?
C12 C13 C14 C15 1.0(4) . . . . ?
C13 C14 C15 B1 -177.3(2) . . . . ?
C13 C14 C15 C10 1.8(3) . . . . ?
C15 B1 N1 C1 118.61(19) . . . . ?
C15 B1 N1 C5 -63.2(3) . . . . ?
C15 B1 C17 C16 -130.3(2) . . . . ?
C15 B1 C17 C18 53.5(3) . . . . ?
C15 C10 C11 C12 2.3(3) . . . . ?
C16 P2 C28 C29 44.69(19) . . . . ?
C16 P2 C28 C30 166.09(18) . . . . ?
C16 P2 C31 C32 -169.20(17) . . . . ?
C16 P2 C31 C33 -47.3(2) . . . . ?
C16 C17 C18 C19 2.1(3) . . . . ?
C17 B1 N1 C1 -106.53(19) . . . . ?
C17 B1 N1 C5 71.6(3) . . . . ?
C17 B1 C15 C10 156.4(2) . . . . ?
C17 B1 C15 C14 -24.5(3) . . . . ?
C17 C16 C21 C20 1.1(4) . . . . ?
C17 C18 C19 C20 0.0(3) . . . . ?
C18 C19 C20 C21 -1.7(3) . . . . ?
C19 C20 C21 C16 1.1(4) . . . . ?
C21 C16 C17 B1 -179.2(2) . . . . ?
C21 C16 C17 C18 -2.6(3) . . . . ?
C22 P1 C10 C11 -63.8(2) . . . . ?
C22 P1 C10 C15 121.76(17) . . . . ?
C22 P1 C25 C26 -79.11(19) . . . . ?
C22 P1 C25 C27 157.85(18) . . . . ?
C25 P1 C10 C11 42.8(2) . . . . ?
C25 P1 C10 C15 -131.59(17) . . . . ?
C25 P1 C22 C23 -144.20(17) . . . . ?
C25 P1 C22 C24 92.42(18) . . . . ?
C28 P2 C16 C17 -120.93(17) . . . . ?
C28 P2 C16 C21 53.0(2) . . . . ?
C28 P2 C31 C32 84.73(19) . . . . ?
C28 P2 C31 C33 -153.39(18) . . . . ?
C31 P2 C16 C17 130.86(17) . . . . ?
C31 P2 C16 C21 -55.2(2) . . . . ?
C31 P2 C28 C29 152.51(18) . . . . ?
C31 P2 C28 C30 -86.1(2) . . . . ?
Ir2 P3 C43 C44 177.04(17) . . . . ?
Ir2 P3 C43 C48 -5.80(18) . . . . ?
Ir2 P3 C55 C56 68.6(2) . . . . ?
Ir2 P3 C55 C57 -164.19(18) . . . . ?
Ir2 P3 C58 C59 65.48(19) . . . . ?
Ir2 P3 C58 C60 -58.30(19) . . . . ?
Ir2 P4 C49 C50 16.11(18) . . . . ?
Ir2 P4 C49 C54 -159.98(18) . . . . ?
Ir2 P4 C61 C62 57.1(2) . . . . ?
Ir2 P4 C61 C63 -67.2(3) . . . . ?
Ir2 P4 C64 C65 41.8(3) . . . . ?
Ir2 P4 C64 C66 -80.5(3) . . . . ?
Ir2 B2 N2 C34 -7.76(16) . . . . ?
Ir2 B2 N2 C38 175.0(2) . . . . ?
Ir2 B2 C48 C43 -3.1(2) . . . . ?
Ir2 B2 C48 C47 176.03(16) . . . . ?
Ir2 B2 C50 C49 -22.9(2) . . . . ?
Ir2 B2 C50 C51 156.45(17) . . . . ?
Ir2 C34 C35 C36 176.2(2) . . . . ?
P3 C43 C44 C45 174.44(18) . . . . ?
P3 C43 C48 B2 6.0(3) . . . . ?
P3 C43 C48 C47 -173.16(16) . . . . ?
P4 C49 C50 B2 3.7(3) . . . . ?
P4 C49 C50 C51 -175.67(16) . . . . ?
P4 C49 C54 C53 174.52(18) . . . . ?
B2 N2 C34 Ir2 8.81(18) . . . . ?
B2 N2 C34 C35 -174.4(2) . . . . ?
B2 N2 C38 C37 171.3(2) . . . . ?
B2 N2 C38 C42 -10.0(4) . . . . ?
B2 C50 C51 C52 -178.7(2) . . . . ?
N2 B2 C48 C43 -101.1(2) . . . . ?
N2 B2 C48 C47 78.0(2) . . . . ?
N2 B2 C50 C49 76.2(3) . . . . ?
N2 B2 C50 C51 -104.5(2) . . . . ?
N2 C34 C35 C36 0.8(3) . . . . ?
N2 C38 C42 C41 178.1(2) . . . . ?
C34 N2 C38 C37 -5.4(3) . . . . ?
C34 N2 C38 C42 173.3(2) . . . . ?
C34 C35 C36 C37 -2.5(4) . . . . ?
C35 C36 C37 C38 0.4(3) . . . . ?
C35 C36 C37 C39 -179.5(2) . . . . ?
C36 C37 C38 N2 3.3(3) . . . . ?
C36 C37 C38 C42 -175.3(2) . . . . ?
C36 C37 C39 C40 177.5(2) . . . . ?
C37 C38 C42 C41 -3.3(3) . . . . ?
C37 C39 C40 C41 -1.1(4) . . . . ?
C38 N2 C34 Ir2 -173.52(17) . . . . ?
C38 N2 C34 C35 3.3(3) . . . . ?
C38 C37 C39 C40 -2.4(3) . . . . ?
C39 C37 C38 N2 -176.8(2) . . . . ?
C39 C37 C38 C42 4.6(3) . . . . ?
C39 C40 C41 C42 2.4(4) . . . . ?
C40 C41 C42 C38 -0.2(3) . . . . ?
C43 P3 C55 C56 -50.5(2) . . . . ?
C43 P3 C55 C57 76.8(2) . . . . ?
C43 P3 C58 C59 -177.66(18) . . . . ?
C43 P3 C58 C60 58.6(2) . . . . ?
C43 C44 C45 C46 -0.6(4) . . . . ?
C44 C43 C48 B2 -176.8(2) . . . . ?
C44 C43 C48 C47 4.0(3) . . . . ?
C44 C45 C46 C47 1.9(4) . . . . ?
C45 C46 C47 C48 -0.3(4) . . . . ?
C46 C47 C48 B2 178.2(2) . . . . ?
C46 C47 C48 C43 -2.7(3) . . . . ?
C48 B2 N2 C34 105.5(2) . . . . ?
C48 B2 N2 C38 -71.8(3) . . . . ?
C48 B2 C50 C49 -153.0(2) . . . . ?
C48 B2 C50 C51 26.3(3) . . . . ?
C48 C43 C44 C45 -2.6(3) . . . . ?
C49 P4 C61 C62 -55.8(2) . . . . ?
C49 P4 C61 C63 179.9(2) . . . . ?
C49 P4 C64 C65 160.9(3) . . . . ?
C49 P4 C64 C66 38.6(3) . . . . ?
C49 C50 C51 C52 0.6(3) . . . . ?
C50 B2 N2 C34 -119.0(2) . . . . ?
C50 B2 N2 C38 63.7(3) . . . . ?
C50 B2 C48 C43 125.9(2) . . . . ?
C50 B2 C48 C47 -55.0(3) . . . . ?
C50 C49 C54 C53 -1.4(4) . . . . ?
C50 C51 C52 C53 -0.8(3) . . . . ?
C51 C52 C53 C54 -0.1(4) . . . . ?
C52 C53 C54 C49 1.2(4) . . . . ?
C54 C49 C50 B2 179.8(2) . . . . ?
C54 C49 C50 C51 0.5(3) . . . . ?
C55 P3 C43 C44 -55.7(2) . . . . ?
C55 P3 C43 C48 121.44(17) . . . . ?
C55 P3 C58 C59 -67.1(2) . . . . ?
C55 P3 C58 C60 169.16(18) . . . . ?
C58 P3 C43 C44 52.7(2) . . . . ?
C58 P3 C43 C48 -130.17(17) . . . . ?
C58 P3 C55 C56 -159.89(18) . . . . ?
C58 P3 C55 C57 -32.7(2) . . . . ?
C61 P4 C49 C50 140.09(18) . . . . ?
C61 P4 C49 C54 -36.0(2) . . . . ?
C61 P4 C64 C65 -93.1(3) . . . . ?
C61 P4 C64 C66 144.6(3) . . . . ?
C64 P4 C49 C50 -117.4(2) . . . . ?
C64 P4 C49 C54 66.5(2) . . . . ?
C64 P4 C61 C62 -163.7(2) . . . . ?
C64 P4 C61 C63 72.0(3) . . . . ?
C64A P4 C49 C50 -97.5(4) . . . . ?
C64A P4 C49 C54 86.4(4) . . . . ?
C64A P4 C61 C62 -163.4(4) . . . . ?
C64A P4 C61 C63 72.3(4) . . . . ?
C1S C2S C3S C4S 0.3(4) . . . . ?
C2S C1S C6S C5S 0.5(4) . . . . ?
C2S C3S C4S C5S -0.6(4) . . . . ?
C3S C4S C5S C6S 0.9(4) . . . . ?
C4S C5S C6S C1S -0.8(4) . . . . ?
C6S C1S C2S C3S -0.2(4) . . . . ?
C7S C1S C2S C3S -179.6(3) . . . . ?
C7S C1S C6S C5S 179.9(2) . . . . ?
