#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:13:25 +0300 (Fri, 05 May 2023) $
#$Revision: 283294 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/18/7711877.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_7711877
loop_
_publ_author_name
'Talavera, Maria'
'Pereira-Cameselle, Raquel'
'Peña-Gallego, Ángeles'
'Vázquez-Carballo, Irene'
'Prieto, Inmaculada'
'Alonso-Gómez, J Lorenzo'
'Bolaño, Sandra'
_publ_section_title
;
 Optical and electrochemical properties of spirobifluorene
 iridanaphthalene complexes.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              487
_journal_page_last               493
_journal_paper_doi               10.1039/d2dt03465d
_journal_volume                  52
_journal_year                    2023
_chemical_formula_sum            'C67 H77 F6 Ir O2 P2'
_chemical_formula_weight         1282.42
_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   geom
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2022-10-25 deposited with the CCDC.	2022-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                95.576(2)
_cell_angle_beta                 107.732(2)
_cell_angle_gamma                111.124(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9712(7)
_cell_length_b                   16.5219(10)
_cell_length_c                   18.1008(9)
_cell_measurement_reflns_used    9326
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.71
_cell_volume                     3093.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_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       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            180956
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.330
_diffrn_reflns_theta_min         1.959
_diffrn_source                   'Incoatec high brillance I\muS microsource'
_exptl_absorpt_coefficient_mu    2.270
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.042
_refine_diff_density_max         1.296
_refine_diff_density_min         -1.494
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         15374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0382P)²+7.0136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0937
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14764
_reflns_number_total             15374
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03465d2.cif
_cod_data_source_block           32087401_0m_a_sq
_cod_depositor_comments
'Adding full bibliography for 7711876--7711877.cif.'
_cod_database_code               7711877
_shelx_shelxl_version_number     2019/2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.565
_shelx_estimated_absorpt_t_max   0.911
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
P1 P 1.05303(9) 0.73797(6) 0.94479(5) 0.03159(18) Uani 1 1 d . . . . .
F1 F 0.8452(6) 0.8508(5) 0.9959(4) 0.169(3) Uani 1 1 d . . . . .
O2 O 0.7530(3) 0.2805(2) 0.43637(17) 0.0515(8) Uani 1 1 d . . . . .
C2 C 1.1684(3) 0.7049(3) 0.7464(2) 0.0361(7) Uani 1 1 d . . . . .
F3 F 0.6983(6) 0.7510(3) 1.0299(3) 0.134(2) Uani 1 1 d . . . . .
C3 C 1.2532(3) 0.7363(3) 0.8273(2) 0.0352(7) Uani 1 1 d . . . . .
F4 F 0.7675(7) 0.9467(3) 1.0139(4) 0.151(2) Uani 1 1 d . . . . .
C4 C 1.2725(3) 0.8284(2) 0.8533(2) 0.0337(7) Uani 1 1 d . . . . .
F5 F 0.8209(5) 0.8800(4) 1.1122(3) 0.1231(17) Uani 1 1 d . . . . .
C5 C 1.1984(3) 0.8513(3) 0.7885(2) 0.0353(7) Uani 1 1 d . . . . .
F6 F 0.6474(5) 0.8208(4) 0.9313(2) 0.135(2) Uani 1 1 d . . . . .
C6 C 1.0512(4) 0.7724(3) 0.6395(2) 0.0484(10) Uani 1 1 d . . . . .
H6A H 1.107637 0.794015 0.609698 0.073 Uiso 1 1 calc R U . . .
H6B H 1.005963 0.810949 0.642365 0.073 Uiso 1 1 calc R U . . .
H6C H 0.988269 0.711194 0.612316 0.073 Uiso 1 1 calc R U . . .
C7 C 1.1290(4) 0.6167(3) 0.6923(3) 0.0452(9) Uani 1 1 d . . . . .
H7A H 1.037365 0.593352 0.659211 0.068 Uiso 1 1 calc R U . . .
H7B H 1.144089 0.574562 0.724443 0.068 Uiso 1 1 calc R U . . .
H7C H 1.179669 0.624482 0.657973 0.068 Uiso 1 1 calc R U . . .
C8 C 1.3279(4) 0.6902(3) 0.8738(3) 0.0481(10) Uani 1 1 d . . . . .
H8A H 1.279959 0.625422 0.853731 0.072 Uiso 1 1 calc R U . . .
H8B H 1.341186 0.706357 0.930306 0.072 Uiso 1 1 calc R U . . .
H8C H 1.411529 0.708532 0.867718 0.072 Uiso 1 1 calc R U . . .
C9 C 1.3672(4) 0.8901(3) 0.9316(2) 0.0451(9) Uani 1 1 d . . . . .
H9A H 1.452689 0.916236 0.928238 0.068 Uiso 1 1 calc R U . . .
H9B H 1.370243 0.856759 0.973503 0.068 Uiso 1 1 calc R U . . .
H9C H 1.340840 0.937768 0.944166 0.068 Uiso 1 1 calc R U . . .
C10 C 1.1995(4) 0.9420(3) 0.7859(3) 0.0465(9) Uani 1 1 d . . . . .
H10A H 1.263481 0.974484 0.764044 0.070 Uiso 1 1 calc R U . . .
H10B H 1.221594 0.975016 0.839973 0.070 Uiso 1 1 calc R U . . .
H10C H 1.114217 0.935759 0.751980 0.070 Uiso 1 1 calc R U . . .
C00B C 0.7114(3) 0.4841(2) 0.71096(18) 0.0258(6) Uani 1 1 d . . . . .
H00B H 0.623280 0.464230 0.678301 0.031 Uiso 1 1 calc R U . . .
C11 C 0.9207(3) 0.7790(2) 0.79863(19) 0.0297(6) Uani 1 1 d . . . . .
C12 C 0.7882(3) 0.7289(2) 0.7504(2) 0.0298(6) Uani 1 1 d . . . . .
H12 H 0.735533 0.760769 0.738098 0.036 Uiso 1 1 calc R U . . .
C13 C 0.7310(3) 0.6386(2) 0.72058(19) 0.0278(6) Uani 1 1 d . . . . .
C14 C 0.7916(3) 0.5773(2) 0.73835(18) 0.0256(6) Uani 1 1 d . . . . .
C15 C 0.9254(3) 0.6081(2) 0.78507(18) 0.0259(6) Uani 1 1 d . . . . .
C16 C 0.9711(3) 0.5421(2) 0.80455(19) 0.0306(7) Uani 1 1 d . . . . .
H16 H 1.059101 0.560223 0.836536 0.037 Uiso 1 1 calc R U . . .
C17 C 0.8923(3) 0.4526(2) 0.77871(18) 0.0289(6) Uani 1 1 d . . . . .
C18 C 0.9178(4) 0.3735(2) 0.79140(19) 0.0314(7) Uani 1 1 d . . . . .
C19 C 1.0338(4) 0.3662(3) 0.8300(2) 0.0406(8) Uani 1 1 d . . . . .
H19 H 1.112202 0.417780 0.854986 0.049 Uiso 1 1 calc R U . . .
C20 C 1.0303(5) 0.2812(3) 0.8304(2) 0.0468(10) Uani 1 1 d . . . . .
H20 H 1.107483 0.274606 0.856306 0.056 Uiso 1 1 calc R U . . .
C21 C 0.9171(5) 0.2066(3) 0.7939(2) 0.0465(10) Uani 1 1 d . . . . .
H21 H 0.917643 0.149377 0.795068 0.056 Uiso 1 1 calc R U . . .
C22 C 0.8008(4) 0.2126(3) 0.7549(2) 0.0402(8) Uani 1 1 d . . . . .
H22 H 0.722964 0.160691 0.729532 0.048 Uiso 1 1 calc R U . . .
C23 C 0.8035(4) 0.2973(3) 0.7548(2) 0.0330(7) Uani 1 1 d . . . . .
C24 C 0.6922(3) 0.3223(2) 0.71428(19) 0.0295(6) Uani 1 1 d . . . . .
C25 C 0.7611(3) 0.4232(2) 0.73163(18) 0.0275(6) Uani 1 1 d . . . . .
O1 O 0.9598(2) 0.86514(17) 0.82962(15) 0.0349(5) Uani 1 1 d . . . . .
C1 C 1.1304(3) 0.7740(3) 0.7225(2) 0.0356(7) Uani 1 1 d . . . . .
P2 P 0.73302(10) 0.84921(7) 1.01968(6) 0.0383(2) Uani 1 1 d . . . . .
F2 F 0.6238(4) 0.8510(4) 1.0488(3) 0.1149(18) Uani 1 1 d . . . . .
C30 C 0.5819(4) 0.2928(2) 0.7453(2) 0.0350(7) Uani 1 1 d . . . . .
C31 C 0.5873(5) 0.3159(3) 0.8229(3) 0.0457(10) Uani 1 1 d . . . . .
H31 H 0.666166 0.355103 0.864010 0.055 Uiso 1 1 calc R U . . .
C32 C 0.4761(6) 0.2807(4) 0.8388(3) 0.0582(12) Uani 1 1 d . . . . .
H32 H 0.478136 0.295774 0.891373 0.070 Uiso 1 1 calc R U . . .
C33 C 0.3619(6) 0.2237(4) 0.7787(4) 0.0647(14) Uani 1 1 d . . . . .
H33 H 0.286702 0.198683 0.791020 0.078 Uiso 1 1 calc R U . . .
C34 C 0.3543(5) 0.2022(3) 0.7009(3) 0.0559(12) Uani 1 1 d . . . . .
H34 H 0.274637 0.164081 0.659780 0.067 Uiso 1 1 calc R U . . .
C35 C 0.4671(4) 0.2380(3) 0.6842(3) 0.0409(9) Uani 1 1 d . . . . .
C36 C 0.4909(3) 0.2262(2) 0.6089(2) 0.0336(7) Uani 1 1 d . . . . .
C37 C 0.6222(3) 0.2755(2) 0.6263(2) 0.0293(6) Uani 1 1 d . . . . .
C38 C 0.6740(3) 0.2752(2) 0.5680(2) 0.0302(6) Uani 1 1 d . . . . .
H38 H 0.762750 0.309969 0.579718 0.036 Uiso 1 1 calc R U . . .
C39 C 0.5938(3) 0.2229(2) 0.4913(2) 0.0322(7) Uani 1 1 d . . . . .
C40 C 0.4628(4) 0.1737(2) 0.4739(2) 0.0369(8) Uani 1 1 d . . . . .
H40 H 0.409184 0.137782 0.421777 0.044 Uiso 1 1 calc R U . . .
C41 C 0.4099(4) 0.1769(2) 0.5326(3) 0.0394(8) Uani 1 1 d . . . . .
H41 H 0.320160 0.145760 0.520190 0.047 Uiso 1 1 calc R U . . .
C50 C 0.6524(4) 0.2204(2) 0.4296(2) 0.0359(7) Uani 1 1 d . . . . .
C51 C 0.5869(4) 0.1407(2) 0.3604(2) 0.0343(7) Uani 1 1 d . . . . .
C52 C 0.5230(3) 0.1483(2) 0.2844(2) 0.0316(7) Uani 1 1 d . . . . .
C53 C 0.4705(3) 0.0751(2) 0.2206(2) 0.0349(7) Uani 1 1 d . . . . .
H53 H 0.425344 0.079140 0.168883 0.042 Uiso 1 1 calc R U . . .
C54 C 0.4829(4) -0.0043(3) 0.2309(2) 0.0405(8) Uani 1 1 d . . . . .
C55 C 0.5449(4) -0.0100(3) 0.3068(3) 0.0470(10) Uani 1 1 d . . . . .
H55 H 0.552807 -0.064007 0.314558 0.056 Uiso 1 1 calc R U . . .
C56 C 0.5962(4) 0.0612(3) 0.3724(2) 0.0443(9) Uani 1 1 d . . . . .
C57 C 0.5128(4) 0.2345(2) 0.2721(2) 0.0360(7) Uani 1 1 d . . . . .
H57A H 0.447184 0.223866 0.219748 0.054 Uiso 1 1 calc R U . . .
H57B H 0.595969 0.278003 0.274669 0.054 Uiso 1 1 calc R U . . .
H57C H 0.488524 0.257683 0.313857 0.054 Uiso 1 1 calc R U . . .
C58 C 0.4335(4) -0.0813(3) 0.1604(3) 0.0529(11) Uani 1 1 d . . . . .
H58A H 0.389267 -0.066748 0.111913 0.079 Uiso 1 1 calc R U . . .
H58B H 0.373354 -0.134889 0.168957 0.079 Uiso 1 1 calc R U . . .
H58C H 0.505963 -0.092353 0.154707 0.079 Uiso 1 1 calc R U . . .
C59 C 0.6662(6) 0.0537(3) 0.4551(3) 0.0672(15) Uani 1 1 d . . . . .
H59A H 0.693665 0.004853 0.450466 0.101 Uiso 1 1 calc R U . . .
H59B H 0.608421 0.041575 0.484992 0.101 Uiso 1 1 calc R U . . .
H59C H 0.741851 0.109771 0.483303 0.101 Uiso 1 1 calc R U . . .
C60 C 0.8716(4) 0.9080(3) 0.8251(3) 0.0428(9) Uani 1 1 d . . . . .
H60A H 0.830708 0.909012 0.769523 0.064 Uiso 1 1 calc R U . . .
H60B H 0.919344 0.969290 0.857654 0.064 Uiso 1 1 calc R U . . .
H60C H 0.805400 0.874653 0.845030 0.064 Uiso 1 1 calc R U . . .
C70 C 1.1542(4) 0.6939(3) 1.0084(2) 0.0436(9) Uani 1 1 d . . . . .
H70A H 1.128831 0.631483 0.983401 0.065 Uiso 1 1 calc R U . . .
H70B H 1.144274 0.697539 1.060204 0.065 Uiso 1 1 calc R U . . .
H70C H 1.244226 0.728835 1.015906 0.065 Uiso 1 1 calc R U . . .
C71 C 1.1007(4) 0.8477(3) 1.0041(2) 0.0408(8) Uani 1 1 d . . . . .
H71A H 1.188193 0.886084 1.009084 0.061 Uiso 1 1 calc R U . . .
H71B H 1.098333 0.842977 1.057180 0.061 Uiso 1 1 calc R U . . .
H71C H 1.041323 0.873423 0.978078 0.061 Uiso 1 1 calc R U . . .
C72 C 0.8957(4) 0.6730(3) 0.9471(2) 0.0438(9) Uani 1 1 d . . . . .
H72A H 0.831957 0.691222 0.913537 0.066 Uiso 1 1 calc R U . . .
H72B H 0.898699 0.683188 1.002053 0.066 Uiso 1 1 calc R U . . .
H72C H 0.871432 0.609455 0.926922 0.066 Uiso 1 1 calc R U . . .
C80 C 0.5920(3) 0.6017(2) 0.6661(2) 0.0318(7) Uani 1 1 d . . . . .
C81 C 0.4932(3) 0.5629(2) 0.6937(2) 0.0370(8) Uani 1 1 d . . . . .
C82 C 0.3654(4) 0.5315(3) 0.6400(3) 0.0435(9) Uani 1 1 d . . . . .
H82 H 0.297191 0.504208 0.658042 0.052 Uiso 1 1 calc R U . . .
C83 C 0.3363(4) 0.5394(3) 0.5618(3) 0.0464(10) Uani 1 1 d . . . . .
C84 C 0.4360(4) 0.5779(3) 0.5355(2) 0.0430(9) Uani 1 1 d . . . . .
H84 H 0.416796 0.582988 0.481722 0.052 Uiso 1 1 calc R U . . .
C85 C 0.5643(4) 0.6094(2) 0.5864(2) 0.0368(8) Uani 1 1 d . . . . .
C86 C 0.5206(4) 0.5569(3) 0.7798(3) 0.0445(9) Uani 1 1 d . . . . .
H86A H 0.439356 0.531753 0.788590 0.067 Uiso 1 1 calc R U . . .
H86B H 0.573721 0.616705 0.814765 0.067 Uiso 1 1 calc R U . . .
H86C H 0.566633 0.518479 0.791898 0.067 Uiso 1 1 calc R U . . .
C87 C 0.1975(4) 0.5069(3) 0.5054(3) 0.0606(14) Uani 1 1 d . . . . .
H87A H 0.192938 0.495640 0.450128 0.091 Uiso 1 1 calc R U . . .
H87B H 0.165348 0.552410 0.513773 0.091 Uiso 1 1 calc R U . . .
H87C H 0.144758 0.451541 0.515828 0.091 Uiso 1 1 calc R U . . .
C88 C 0.6696(4) 0.6516(3) 0.5551(2) 0.0419(9) Uani 1 1 d . . . . .
H88A H 0.633587 0.636277 0.496654 0.063 Uiso 1 1 calc R U . . .
H88B H 0.736401 0.629338 0.573725 0.063 Uiso 1 1 calc R U . . .
H88C H 0.707137 0.716532 0.574567 0.063 Uiso 1 1 calc R U . . .
C90 C 0.0290(8) 0.3281(7) 0.6110(6) 0.121(3) Uani 1 1 d . . . . .
H90A H 0.074598 0.392716 0.633066 0.181 Uiso 1 1 calc R U . . .
H90B H -0.008421 0.299849 0.648036 0.181 Uiso 1 1 calc R U . . .
H90C H -0.039720 0.315966 0.559638 0.181 Uiso 1 1 calc R U . . .
C91 C 0.1223(9) 0.2909(6) 0.5992(6) 0.115(3) Uani 1 1 d . . . . .
H91A H 0.192828 0.305347 0.651062 0.139 Uiso 1 1 calc R U . . .
H91B H 0.160570 0.320599 0.562452 0.139 Uiso 1 1 calc R U . . .
C92 C 0.0582(9) 0.1866(6) 0.5644(5) 0.108(3) Uani 1 1 d . . . . .
H92A H -0.012514 0.171582 0.512487 0.129 Uiso 1 1 calc R U . . .
H92B H 0.122974 0.167143 0.555177 0.129 Uiso 1 1 calc R U . . .
C93 C 0.0059(7) 0.1376(5) 0.6208(4) 0.089(2) Uani 1 1 d . . . . .
H93A H -0.071846 0.146170 0.620698 0.107 Uiso 1 1 calc R U . . .
H93B H 0.070982 0.162086 0.675651 0.107 Uiso 1 1 calc R U . . .
C94 C -0.0297(8) 0.0332(5) 0.5941(5) 0.103(2) Uani 1 1 d . . . . .
H94A H -0.087252 0.009771 0.537298 0.123 Uiso 1 1 calc R U . . .
H94B H 0.049386 0.023560 0.600620 0.123 Uiso 1 1 calc R U . . .
C95 C -0.0976(9) -0.0153(6) 0.6471(6) 0.118(3) Uani 1 1 d . . . . .
H95A H -0.173890 -0.003434 0.641773 0.177 Uiso 1 1 calc R U . . .
H95B H -0.038488 0.006328 0.702853 0.177 Uiso 1 1 calc R U . . .
H95C H -0.123692 -0.079656 0.630276 0.177 Uiso 1 1 calc R U . . .
Ir1A Ir 1.05959(3) 0.73760(2) 0.81963(2) 0.02149(11) Uani 0.879(3) 1 d . . P A 1
Ir1B Ir 1.0407(6) 0.7190(6) 0.8210(3) 0.110(2) Uani 0.121(3) 1 d . . P A 2
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C71 P1 C70 103.4(2) . . ?
C71 P1 C72 104.3(2) . . ?
C70 P1 C72 102.5(2) . . ?
C71 P1 Ir1B 121.0(3) . . ?
C70 P1 Ir1B 115.1(2) . . ?
C72 P1 Ir1B 108.6(2) . . ?
C71 P1 Ir1A 113.95(14) . . ?
C70 P1 Ir1A 116.31(14) . . ?
C72 P1 Ir1A 114.82(13) . . ?
C3 C2 C1 108.3(3) . . ?
C3 C2 C7 126.9(4) . . ?
C1 C2 C7 124.7(4) . . ?
C3 C2 Ir1A 72.4(2) . . ?
C1 C2 Ir1A 69.33(19) . . ?
C7 C2 Ir1A 126.3(3) . . ?
C3 C2 Ir1B 74.3(2) . . ?
C1 C2 Ir1B 74.9(3) . . ?
C7 C2 Ir1B 119.4(3) . . ?
C2 C3 C4 107.6(3) . . ?
C2 C3 C8 126.4(4) . . ?
C4 C3 C8 125.2(4) . . ?
C2 C3 Ir1A 71.4(2) . . ?
C4 C3 Ir1A 71.49(19) . . ?
C8 C3 Ir1A 130.6(3) . . ?
C2 C3 Ir1B 71.4(2) . . ?
C4 C3 Ir1B 77.9(3) . . ?
C8 C3 Ir1B 124.7(4) . . ?
C5 C4 C3 108.0(3) . . ?
C5 C4 C9 126.5(4) . . ?
C3 C4 C9 125.1(4) . . ?
C5 C4 Ir1A 71.0(2) . . ?
C3 C4 Ir1A 71.31(19) . . ?
C9 C4 Ir1A 129.0(2) . . ?
C5 C4 Ir1B 75.0(3) . . ?
C3 C4 Ir1B 68.1(2) . . ?
C9 C4 Ir1B 128.1(3) . . ?
C4 C5 C1 107.9(3) . . ?
C4 C5 C10 126.2(4) . . ?
C1 C5 C10 125.7(4) . . ?
C4 C5 Ir1A 72.8(2) . . ?
C1 C5 Ir1A 69.5(2) . . ?
C10 C5 Ir1A 127.6(3) . . ?
C4 C5 Ir1B 72.9(2) . . ?
C1 C5 Ir1B 68.0(2) . . ?
C10 C5 Ir1B 128.8(3) . . ?
C25 C00B C14 120.2(3) . . ?
O1 C11 C12 118.2(3) . . ?
O1 C11 Ir1A 114.3(2) . . ?
C12 C11 Ir1A 127.4(3) . . ?
O1 C11 Ir1B 121.6(3) . . ?
C12 C11 Ir1B 120.1(3) . . ?
C13 C12 C11 125.2(3) . . ?
C12 C13 C14 125.8(3) . . ?
C12 C13 C80 115.4(3) . . ?
C14 C13 C80 118.8(3) . . ?
C00B C14 C15 120.5(3) . . ?
C00B C14 C13 117.6(3) . . ?
C15 C14 C13 121.8(3) . . ?
C16 C15 C14 116.7(3) . . ?
C16 C15 Ir1B 115.8(3) . . ?
C14 C15 Ir1B 127.5(3) . . ?
C16 C15 Ir1A 116.8(2) . . ?
C14 C15 Ir1A 126.3(2) . . ?
C17 C16 C15 122.1(3) . . ?
C16 C17 C25 120.6(3) . . ?
C16 C17 C18 131.5(3) . . ?
C25 C17 C18 107.8(3) . . ?
C23 C18 C19 120.3(3) . . ?
C23 C18 C17 109.2(3) . . ?
C19 C18 C17 130.4(4) . . ?
C20 C19 C18 118.1(4) . . ?
C21 C20 C19 120.9(4) . . ?
C20 C21 C22 121.8(4) . . ?
C23 C22 C21 117.6(4) . . ?
C22 C23 C18 121.3(3) . . ?
C22 C23 C24 128.1(4) . . ?
C18 C23 C24 110.5(3) . . ?
C25 C24 C37 115.2(3) . . ?
C25 C24 C30 112.2(3) . . ?
C37 C24 C30 101.3(3) . . ?
C25 C24 C23 101.3(3) . . ?
C37 C24 C23 112.6(3) . . ?
C30 C24 C23 114.8(3) . . ?
C00B C25 C17 119.9(3) . . ?
C00B C25 C24 129.0(3) . . ?
C17 C25 C24 111.1(3) . . ?
C11 O1 C60 123.1(3) . . ?
C2 C1 C5 108.0(3) . . ?
C2 C1 C6 126.1(4) . . ?
C5 C1 C6 125.1(4) . . ?
C2 C1 Ir1A 73.5(2) . . ?
C5 C1 Ir1A 73.0(2) . . ?
C6 C1 Ir1A 126.8(3) . . ?
C2 C1 Ir1B 70.6(2) . . ?
C5 C1 Ir1B 78.7(3) . . ?
C6 C1 Ir1B 124.2(3) . . ?
F1 P2 F6 89.0(4) . . ?
F1 P2 F4 89.5(4) . . ?
F6 P2 F4 88.3(3) . . ?
F1 P2 F2 176.7(4) . . ?
F6 P2 F2 94.1(3) . . ?
F4 P2 F2 89.6(3) . . ?
F1 P2 F3 92.2(3) . . ?
F6 P2 F3 94.0(3) . . ?
F4 P2 F3 177.2(3) . . ?
F2 P2 F3 88.7(3) . . ?
F1 P2 F5 91.9(4) . . ?
F6 P2 F5 178.9(4) . . ?
F4 P2 F5 91.0(3) . . ?
F2 P2 F5 85.0(3) . . ?
F3 P2 F5 86.7(3) . . ?
C35 C30 C31 121.3(4) . . ?
C35 C30 C24 110.7(3) . . ?
C31 C30 C24 127.9(4) . . ?
C32 C31 C30 118.8(5) . . ?
C31 C32 C33 120.2(4) . . ?
C32 C33 C34 121.6(4) . . ?
C33 C34 C35 118.4(5) . . ?
C30 C35 C34 119.5(4) . . ?
C30 C35 C36 109.2(3) . . ?
C34 C35 C36 131.3(4) . . ?
C41 C36 C37 120.7(3) . . ?
C41 C36 C35 131.8(3) . . ?
C37 C36 C35 107.5(3) . . ?
C38 C37 C36 120.8(3) . . ?
C38 C37 C24 127.9(3) . . ?
C36 C37 C24 111.2(3) . . ?
C37 C38 C39 118.9(3) . . ?
C40 C39 C38 120.3(3) . . ?
C40 C39 C50 121.4(3) . . ?
C38 C39 C50 118.2(3) . . ?
C39 C40 C41 120.5(3) . . ?
C36 C41 C40 118.7(3) . . ?
O2 C50 C39 120.7(3) . . ?
O2 C50 C51 120.5(3) . . ?
C39 C50 C51 118.8(3) . . ?
C56 C51 C52 120.9(3) . . ?
C56 C51 C50 119.0(3) . . ?
C52 C51 C50 119.9(3) . . ?
C53 C52 C51 118.7(3) . . ?
C53 C52 C57 120.9(3) . . ?
C51 C52 C57 120.5(3) . . ?
C52 C53 C54 121.3(3) . . ?
C55 C54 C53 118.5(3) . . ?
C55 C54 C58 120.6(4) . . ?
C53 C54 C58 120.9(4) . . ?
C54 C55 C56 121.8(4) . . ?
C51 C56 C55 118.7(4) . . ?
C51 C56 C59 120.6(4) . . ?
C55 C56 C59 120.7(4) . . ?
C81 C80 C85 120.7(3) . . ?
C81 C80 C13 121.3(3) . . ?
C85 C80 C13 118.0(3) . . ?
C80 C81 C82 118.4(4) . . ?
C80 C81 C86 121.5(3) . . ?
C82 C81 C86 120.1(4) . . ?
C83 C82 C81 121.9(4) . . ?
C82 C83 C84 118.8(4) . . ?
C82 C83 C87 120.9(5) . . ?
C84 C83 C87 120.3(4) . . ?
C83 C84 C85 121.5(4) . . ?
C84 C85 C80 118.9(4) . . ?
C84 C85 C88 119.4(4) . . ?
C80 C85 C88 121.7(3) . . ?
C90 C91 C92 113.5(8) . . ?
C93 C92 C91 111.1(7) . . ?
C92 C93 C94 110.0(7) . . ?
C95 C94 C93 108.0(7) . . ?
C11 Ir1A C15 89.71(14) . . ?
C11 Ir1A C1 101.01(14) . . ?
C15 Ir1A C1 110.27(13) . . ?
C11 Ir1A C5 96.90(14) . . ?
C15 Ir1A C5 147.80(12) . . ?
C1 Ir1A C5 37.53(13) . . ?
C11 Ir1A C2 134.46(14) . . ?
C15 Ir1A C2 91.53(13) . . ?
C1 Ir1A C2 37.14(14) . . ?
C5 Ir1A C2 61.65(14) . . ?
C11 Ir1A C3 158.32(14) . . ?
C15 Ir1A C3 108.05(13) . . ?
C1 Ir1A C3 61.71(13) . . ?
C5 Ir1A C3 61.45(14) . . ?
C2 Ir1A C3 36.26(13) . . ?
C11 Ir1A C4 124.62(14) . . ?
C15 Ir1A C4 145.16(13) . . ?
C1 Ir1A C4 61.68(13) . . ?
C5 Ir1A C4 36.19(13) . . ?
C2 Ir1A C4 61.21(13) . . ?
C3 Ir1A C4 37.20(13) . . ?
C11 Ir1A P1 86.38(10) . . ?
C15 Ir1A P1 87.51(9) . . ?
C1 Ir1A P1 160.57(10) . . ?
C5 Ir1A P1 124.24(9) . . ?
C2 Ir1A P1 139.16(10) . . ?
C3 Ir1A P1 106.22(9) . . ?
C4 Ir1A P1 99.30(9) . . ?
C15 Ir1B C11 98.0(3) . . ?
C15 Ir1B P1 98.9(5) . . ?
C11 Ir1B P1 88.8(2) . . ?
C15 Ir1B C2 95.9(3) . . ?
C11 Ir1B C2 126.6(4) . . ?
P1 Ir1B C2 139.0(2) . . ?
C15 Ir1B C3 113.5(3) . . ?
C11 Ir1B C3 142.4(6) . . ?
P1 Ir1B C3 105.23(19) . . ?
C2 Ir1B C3 34.37(14) . . ?
C15 Ir1B C1 112.3(3) . . ?
C11 Ir1B C1 93.2(4) . . ?
P1 Ir1B C1 148.1(4) . . ?
C2 Ir1B C1 34.53(17) . . ?
C3 Ir1B C1 56.8(2) . . ?
C15 Ir1B C4 147.5(3) . . ?
C11 Ir1B C4 111.7(5) . . ?
P1 Ir1B C4 94.7(2) . . ?
C2 Ir1B C4 56.1(2) . . ?
C3 Ir1B C4 34.03(16) . . ?
C1 Ir1B C4 55.2(2) . . ?
C15 Ir1B C5 145.6(3) . . ?
C11 Ir1B C5 87.0(4) . . ?
P1 Ir1B C5 115.3(3) . . ?
C2 Ir1B C5 55.8(2) . . ?
C3 Ir1B C5 55.4(2) . . ?
C1 Ir1B C5 33.30(18) . . ?
C4 Ir1B C5 32.04(17) . . ?
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
P1 C71 1.807(4) . ?
P1 C70 1.808(4) . ?
P1 C72 1.817(4) . ?
P1 Ir1B 2.183(6) . ?
P1 Ir1A 2.2901(9) . ?
F1 P2 1.523(4) . ?
O2 C50 1.215(5) . ?
C2 C3 1.419(5) . ?
C2 C1 1.432(6) . ?
C2 C7 1.500(5) . ?
C2 Ir1A 2.274(3) . ?
C2 Ir1B 2.382(7) . ?
F3 P2 1.568(4) . ?
C3 C4 1.460(5) . ?
C3 C8 1.499(5) . ?
C3 Ir1A 2.287(3) . ?
C3 Ir1B 2.420(6) . ?
F4 P2 1.536(4) . ?
C4 C5 1.415(5) . ?
C4 C9 1.496(5) . ?
C4 Ir1A 2.289(3) . ?
C4 Ir1B 2.550(9) . ?
F5 P2 1.595(4) . ?
C5 C1 1.443(5) . ?
C5 C10 1.499(6) . ?
C5 Ir1A 2.266(4) . ?
C5 Ir1B 2.577(11) . ?
F6 P2 1.529(4) . ?
C6 C1 1.504(5) . ?
C00B C25 1.369(4) . ?
C00B C14 1.426(5) . ?
C11 O1 1.329(4) . ?
C11 C12 1.426(5) . ?
C11 Ir1A 1.964(3) . ?
C11 Ir1B 1.989(6) . ?
C12 C13 1.367(5) . ?
C13 C14 1.451(4) . ?
C13 C80 1.506(4) . ?
C14 C15 1.429(4) . ?
C15 C16 1.414(4) . ?
C15 Ir1B 1.757(10) . ?
C15 Ir1A 2.050(3) . ?
C16 C17 1.373(5) . ?
C17 C25 1.408(5) . ?
C17 C18 1.469(4) . ?
C18 C23 1.393(6) . ?
C18 C19 1.406(5) . ?
C19 C20 1.391(6) . ?
C20 C21 1.373(7) . ?
C21 C22 1.400(6) . ?
C22 C23 1.387(5) . ?
C23 C24 1.532(5) . ?
C24 C25 1.519(5) . ?
C24 C37 1.522(5) . ?
C24 C30 1.529(5) . ?
O1 C60 1.457(4) . ?
C1 Ir1A 2.218(3) . ?
C1 Ir1B 2.438(10) . ?
P2 F2 1.560(3) . ?
C30 C35 1.384(6) . ?
C30 C31 1.394(5) . ?
C31 C32 1.379(6) . ?
C32 C33 1.381(8) . ?
C33 C34 1.386(7) . ?
C34 C35 1.405(5) . ?
C35 C36 1.484(5) . ?
C36 C41 1.381(6) . ?
C36 C37 1.400(5) . ?
C37 C38 1.378(5) . ?
C38 C39 1.397(5) . ?
C39 C40 1.397(5) . ?
C39 C50 1.493(5) . ?
C40 C41 1.397(5) . ?
C50 C51 1.503(5) . ?
C51 C56 1.389(5) . ?
C51 C52 1.398(5) . ?
C52 C53 1.390(5) . ?
C52 C57 1.504(5) . ?
C53 C54 1.397(6) . ?
C54 C55 1.379(6) . ?
C54 C58 1.510(5) . ?
C55 C56 1.391(6) . ?
C56 C59 1.519(6) . ?
C80 C81 1.390(5) . ?
C80 C85 1.408(5) . ?
C81 C82 1.407(5) . ?
C81 C86 1.513(6) . ?
C82 C83 1.383(7) . ?
C83 C84 1.383(7) . ?
C83 C87 1.519(5) . ?
C84 C85 1.395(5) . ?
C85 C88 1.508(6) . ?
C90 C91 1.512(12) . ?
C91 C92 1.580(12) . ?
C92 C93 1.508(10) . ?
C93 C94 1.604(11) . ?
C94 C95 1.542(11) . ?
