#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:48:29 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178724 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/35/4083561.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_4083561
loop_
_publ_author_name
'Zhang, Wen-Ying'
'Han, Ying-Feng'
'Weng, Lin-Hong'
'Jin, Guo-Xin'
_publ_section_title
;
 Synthesis, Characterization, and Properties of Half-Sandwich
 Iridium/Rhodium-Based Metallarectangles
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3091
_journal_paper_doi               10.1021/om500338w
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C228 H172 Cl4 F12 Ir4 N8 O30 S4'
_chemical_formula_weight         4770.57
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 116.899(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.192(3)
_cell_length_b                   29.161(4)
_cell_length_c                   19.192(3)
_cell_measurement_reflns_used    6217
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      24.32
_cell_measurement_theta_min      2.41
_cell_volume                     9579(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.996
_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  0.0752
_diffrn_reflns_av_unetI/netI     0.0965
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            47931
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.245
_exptl_absorpt_coefficient_mu    2.959
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_description       prism
_exptl_crystal_F_000             4768
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         5.574
_refine_diff_density_min         -1.600
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1363
_refine_ls_number_reflns         16825
_refine_ls_number_restraints     161
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0691
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[σ²(Fo²)+(0.0941P)²+53.2107P] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1660
_refine_ls_wR_factor_ref         0.1935
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10713
_reflns_number_total             16825
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om500338w_si_002.cif
_cod_data_source_block           4a
_cod_depositor_comments          'Adding full bibliography for 4083561.cif.'
_cod_original_cell_volume        9579(2)
_cod_database_code               4083561
#BEGIN Tags that were not found in dictionaries:
_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   0.737
_shelx_estimated_absorpt_t_max   0.798
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.73138(3) 0.81239(2) 0.84728(3) 0.03568(15) Uani 1 1 d . . . . .
Ir2 Ir 0.50100(3) 0.84173(2) 1.12726(3) 0.02974(14) Uani 1 1 d . . . . .
N1 N 0.6992(6) 0.7433(3) 0.8462(6) 0.037(2) Uani 1 1 d . . . . .
N2 N 0.5118(6) 0.2293(3) 0.8620(5) 0.033(2) Uani 1 1 d . . . . .
N3 N 0.6371(6) 0.6042(3) 0.8419(6) 0.041(3) Uani 1 1 d . . . . .
N4 N 0.5533(6) 0.3703(3) 0.8531(6) 0.036(2) Uani 1 1 d . . . . .
O1 O 0.7601(4) 0.8080(2) 0.9638(5) 0.0350(19) Uani 1 1 d . . . . .
O2 O 0.6198(4) 0.8227(2) 0.8320(4) 0.0329(18) Uani 1 1 d . . . . .
O3 O 0.4698(4) 0.8239(2) 1.0133(4) 0.0321(18) Uani 1 1 d . . . . .
O4 O 0.6115(5) 0.8246(2) 1.1452(4) 0.0346(18) Uani 1 1 d . . . . .
O5 O 0.5445(8) 0.6223(3) 0.8785(9) 0.114(5) Uani 1 1 d . . . . .
O6 O 0.7198(5) 0.5872(3) 0.7908(6) 0.054(3) Uani 1 1 d . . . . .
O7 O 0.4725(6) 0.3889(3) 0.9067(6) 0.065(3) Uani 1 1 d . . . . .
O8 O 0.6326(5) 0.3528(3) 0.7990(5) 0.049(2) Uani 1 1 d . . . . .
O9 O 0.1968(5) 0.7902(3) 0.8294(6) 0.069(3) Uani 1 1 d D . . . .
O10 O 0.2842(9) 0.7471(6) 0.9451(9) 0.210(10) Uani 1 1 d D . . . .
O11 O 0.1791(10) 0.7128(3) 0.8486(9) 0.159(7) Uani 1 1 d D U . . .
O12 O 0.9284(5) 0.7385(3) 0.0190(5) 0.057(2) Uani 1 1 d . . . . .
O13 O 1.0185(5) 0.6943(3) 0.1271(5) 0.053(2) Uani 1 1 d . . . . .
O14 O 0.8828(5) 0.6689(3) 0.0562(5) 0.054(2) Uani 1 1 d . . . . .
S1 S 0.2121(3) 0.7585(2) 0.8869(3) 0.1003(18) Uani 1 1 d D . . . .
S2 S 0.9473(2) 0.69415(12) 0.0559(2) 0.0483(9) Uani 1 1 d . . . . .
F1 F 0.1467(10) 0.7406(4) 0.9776(7) 0.145(5) Uani 1 1 d . . . . .
F2 F 0.1696(17) 0.8065(7) 0.9567(12) 0.264(11) Uani 1 1 d . U . . .
F3 F 0.0743(7) 0.7739(8) 0.8752(8) 0.204(8) Uani 1 1 d . U . . .
F4 F 0.9077(5) 0.6561(3) -0.0808(5) 0.071(2) Uani 1 1 d . . . . .
F5 F 1.0265(5) 0.6812(3) -0.0233(5) 0.077(3) Uani 1 1 d . . . . .
F6 F 0.9947(5) 0.6188(3) 0.0159(6) 0.076(3) Uani 1 1 d . . . . .
C1 C 0.7171(7) 0.8118(3) 0.9985(7) 0.033(3) Uani 1 1 d . . . . .
C2 C 0.6355(7) 0.8173(3) 0.9629(7) 0.031(3) Uani 1 1 d . . . . .
C3 C 0.5910(7) 0.8209(3) 0.8810(7) 0.030(3) Uani 1 1 d . . . . .
C4 C 0.5066(7) 0.8232(4) 0.8469(7) 0.030(3) Uani 1 1 d . . . . .
C5 C 0.4634(7) 0.8247(4) 0.7659(7) 0.036(3) Uani 1 1 d . . . . .
H5 H 0.4892 0.8262 0.7344 0.043 Uiso 1 1 calc R U . . .
C6 C 0.3824(7) 0.8241(4) 0.7316(7) 0.038(3) Uani 1 1 d . . . . .
H6 H 0.3532 0.8247 0.6770 0.046 Uiso 1 1 calc R U . . .
C7 C 0.3444(7) 0.8226(4) 0.7788(8) 0.041(3) Uani 1 1 d . . . . .
H7 H 0.2896 0.8224 0.7560 0.049 Uiso 1 1 calc R U . . .
C8 C 0.3864(7) 0.8215(4) 0.8570(6) 0.033(3) Uani 1 1 d . . . . .
H8 H 0.3605 0.8204 0.8884 0.039 Uiso 1 1 calc R U . . .
C9 C 0.4680(7) 0.8220(3) 0.8923(7) 0.032(3) Uani 1 1 d . . . . .
C10 C 0.5134(7) 0.8219(3) 0.9778(7) 0.031(3) Uani 1 1 d . . . . .
C11 C 0.5947(6) 0.8199(3) 1.0130(7) 0.027(2) Uani 1 1 d . . . . .
C12 C 0.6394(7) 0.8197(3) 1.0956(7) 0.031(3) Uani 1 1 d . . . . .
C13 C 0.7239(7) 0.8130(3) 1.1323(7) 0.031(3) Uani 1 1 d . U . . .
C14 C 0.7662(7) 0.8094(4) 1.2125(8) 0.042(3) Uani 1 1 d . . . . .
H14 H 0.7407 0.8130 1.2440 0.050 Uiso 1 1 calc R U . . .
C15 C 0.8463(8) 0.8005(4) 1.2474(8) 0.049(3) Uani 1 1 d . . . . .
H15A H 0.8749 0.7987 1.3021 0.059 Uiso 1 1 calc R U . . .
C16 C 0.8833(8) 0.7943(4) 1.2003(8) 0.043(3) Uani 1 1 d . . . . .
H16 H 0.9368 0.7871 1.2233 0.051 Uiso 1 1 calc R U . . .
C17 C 0.8428(7) 0.7984(4) 1.1211(8) 0.039(3) Uani 1 1 d . . . . .
H17 H 0.8690 0.7944 1.0903 0.046 Uiso 1 1 calc R U . . .
C18 C 0.7620(7) 0.8084(4) 1.0846(7) 0.034(3) Uani 1 1 d . . . . .
C19 C 0.5803(9) 0.5933(4) 0.8638(10) 0.064(5) Uani 1 1 d . . . . .
C20 C 0.5670(9) 0.5440(4) 0.8708(9) 0.058(4) Uani 1 1 d . . . . .
C21 C 0.5138(11) 0.5306(5) 0.8967(12) 0.097(7) Uani 1 1 d . . . . .
H21 H 0.4873 0.5526 0.9117 0.117 Uiso 1 1 calc R U . . .
C22 C 0.5001(11) 0.4842(5) 0.9004(12) 0.091(7) Uani 1 1 d . . . . .
H22 H 0.4648 0.4752 0.9193 0.110 Uiso 1 1 calc R U . . .
C23 C 0.5356(8) 0.4511(4) 0.8776(8) 0.049(4) Uani 1 1 d . . . . .
C24 C 0.5172(8) 0.4027(4) 0.8820(8) 0.046(3) Uani 1 1 d . . . . .
C25 C 0.6755(7) 0.5735(4) 0.8153(8) 0.043(3) Uani 1 1 d . . . . .
C26 C 0.6566(7) 0.5241(4) 0.8182(7) 0.037(3) Uani 1 1 d . . . . .
C27 C 0.6924(7) 0.4908(4) 0.7935(8) 0.046(3) Uani 1 1 d . . . . .
H27 H 0.7283 0.4997 0.7751 0.055 Uiso 1 1 calc R U . . .
C28 C 0.6761(8) 0.4452(4) 0.7956(8) 0.045(3) Uani 1 1 d . . . . .
H28 H 0.7012 0.4232 0.7791 0.054 Uiso 1 1 calc R U . . .
C29 C 0.6228(7) 0.4311(4) 0.8221(7) 0.034(3) Uani 1 1 d . . . . .
C30 C 0.6049(7) 0.3824(4) 0.8227(7) 0.037(3) Uani 1 1 d . . . . .
C31 C 0.6041(7) 0.5107(4) 0.8454(7) 0.037(3) Uani 1 1 d . . . . .
C32 C 0.5877(7) 0.4642(4) 0.8487(7) 0.035(3) Uani 1 1 d . . . . .
C33 C 0.6345(8) 0.7267(4) 0.7872(7) 0.037(3) Uani 1 1 d . . . . .
H33 H 0.6033 0.7465 0.7463 0.044 Uiso 1 1 calc R U . . .
C34 C 0.6117(7) 0.6817(4) 0.7839(7) 0.037(3) Uani 1 1 d . . . . .
H34 H 0.5654 0.6714 0.7419 0.044 Uiso 1 1 calc R U . . .
C35 C 0.6571(8) 0.6521(4) 0.8422(8) 0.041(3) Uani 1 1 d . . . . .
C36 C 0.7224(8) 0.6682(4) 0.9037(9) 0.051(4) Uani 1 1 d . . . . .
H36 H 0.7541 0.6488 0.9451 0.061 Uiso 1 1 calc R U . . .
C37 C 0.7410(7) 0.7146(4) 0.9033(8) 0.039(3) Uani 1 1 d . . . . .
H37 H 0.7858 0.7260 0.9460 0.047 Uiso 1 1 calc R U . . .
C38 C 0.5828(7) 0.2493(4) 0.9078(8) 0.042(3) Uani 1 1 d . . . . .
H38 H 0.6231 0.2303 0.9424 0.050 Uiso 1 1 calc R U . . .
C39 C 0.5992(8) 0.2946(4) 0.9069(8) 0.040(3) Uani 1 1 d . . . . .
H39 H 0.6493 0.3066 0.9380 0.048 Uiso 1 1 calc R U . . .
C40 C 0.5383(8) 0.3219(4) 0.8577(7) 0.040(3) Uani 1 1 d . . . . .
C41 C 0.4657(8) 0.3040(4) 0.8114(7) 0.038(3) Uani 1 1 d . . . . .
H41 H 0.4243 0.3230 0.7782 0.046 Uiso 1 1 calc R U . . .
C42 C 0.4550(7) 0.2575(4) 0.8150(7) 0.037(3) Uani 1 1 d . . . . .
H42 H 0.4055 0.2450 0.7831 0.045 Uiso 1 1 calc R U . . .
C43 C 0.8418(7) 0.8377(5) 0.8613(8) 0.047(3) Uani 1 1 d . . . . .
C44 C 0.8170(8) 0.8042(4) 0.8043(8) 0.045(3) Uani 1 1 d . . . . .
C45 C 0.7443(8) 0.8187(4) 0.7419(8) 0.042(3) Uani 1 1 d . . . . .
C46 C 0.7255(7) 0.8629(4) 0.7638(8) 0.038(3) Uani 1 1 d . . . . .
C47 C 0.7861(7) 0.8741(4) 0.8382(8) 0.040(3) Uani 1 1 d . . . . .
C48 C 0.9155(9) 0.8383(5) 0.9378(9) 0.066(4) Uani 1 1 d . . . . .
H48A H 0.9327 0.8071 0.9538 0.099 Uiso 1 1 calc R U . . .
H48B H 0.9051 0.8532 0.9773 0.099 Uiso 1 1 calc R U . . .
H48C H 0.9559 0.8550 0.9313 0.099 Uiso 1 1 calc R U . . .
C49 C 0.8587(9) 0.7613(4) 0.8052(10) 0.067(5) Uani 1 1 d . . . . .
H49A H 0.8873 0.7655 0.7750 0.100 Uiso 1 1 calc R U . . .
H49B H 0.8211 0.7366 0.7826 0.100 Uiso 1 1 calc R U . . .
H49C H 0.8949 0.7536 0.8587 0.100 Uiso 1 1 calc R U . . .
C50 C 0.7011(9) 0.7944(5) 0.6664(8) 0.056(4) Uani 1 1 d . . . . .
H50A H 0.7199 0.8045 0.6298 0.084 Uiso 1 1 calc R U . . .
H50B H 0.6457 0.8011 0.6453 0.084 Uiso 1 1 calc R U . . .
H50C H 0.7093 0.7616 0.6747 0.084 Uiso 1 1 calc R U . . .
C51 C 0.6531(8) 0.8904(4) 0.7183(8) 0.050(4) Uani 1 1 d . . . . .
H51A H 0.6377 0.9057 0.7540 0.075 Uiso 1 1 calc R U . . .
H51B H 0.6114 0.8703 0.6841 0.075 Uiso 1 1 calc R U . . .
H51C H 0.6634 0.9132 0.6872 0.075 Uiso 1 1 calc R U . . .
C52 C 0.7940(9) 0.9177(5) 0.8818(9) 0.061(4) Uani 1 1 d . . . . .
H52A H 0.8266 0.9389 0.8708 0.091 Uiso 1 1 calc R U . . .
H52B H 0.8177 0.9113 0.9374 0.091 Uiso 1 1 calc R U . . .
H52C H 0.7427 0.9311 0.8656 0.091 Uiso 1 1 calc R U . . .
C53 C 0.4963(5) 0.9128(2) 1.1328(5) 0.023(5) Uani 0.574(13) 1 d G U P A 1
C54 C 0.4189(5) 0.8948(2) 1.1000(4) 0.031(6) Uani 0.574(13) 1 d G U P A 1
C55 C 0.4125(5) 0.8666(2) 1.1576(5) 0.031(5) Uani 0.574(13) 1 d G U P A 1
C56 C 0.4859(5) 0.8672(3) 1.2259(4) 0.034(6) Uani 0.574(13) 1 d G U P A 1
C57 C 0.5378(4) 0.8958(3) 1.2106(5) 0.036(6) Uani 0.574(13) 1 d G U P A 1
C58 C 0.5289(8) 0.9446(3) 1.0920(8) 0.068(8) Uani 0.574(13) 1 d G U P A 1
H58A H 0.5799 0.9337 1.1006 0.102 Uiso 0.574(13) 1 calc R U P A 1
H58B H 0.5337 0.9753 1.1131 0.102 Uiso 0.574(13) 1 calc R U P A 1
H58C H 0.4939 0.9450 1.0365 0.102 Uiso 0.574(13) 1 calc R U P A 1
C59 C 0.3546(7) 0.9041(4) 1.0184(6) 0.063(8) Uani 0.574(13) 1 d G U P A 1
H59A H 0.3241 0.9303 1.0196 0.094 Uiso 0.574(13) 1 calc R U P A 1
H59B H 0.3210 0.8774 0.9997 0.094 Uiso 0.574(13) 1 calc R U P A 1
H59C H 0.3777 0.9104 0.9837 0.094 Uiso 0.574(13) 1 calc R U P A 1
C60 C 0.3402(7) 0.8406(4) 1.1479(8) 0.058(7) Uani 0.574(13) 1 d G U P A 1
H60A H 0.3548 0.8097 1.1682 0.087 Uiso 0.574(13) 1 calc R U P A 1
H60B H 0.3033 0.8391 1.0929 0.087 Uiso 0.574(13) 1 calc R U P A 1
H60C H 0.3164 0.8562 1.1763 0.087 Uiso 0.574(13) 1 calc R U P A 1
C61 C 0.5055(8) 0.8419(4) 1.3015(6) 0.062(8) Uani 0.574(13) 1 d G U P A 1
H61A H 0.5585 0.8302 1.3229 0.092 Uiso 0.574(13) 1 calc R U P A 1
H61B H 0.4695 0.8165 1.2914 0.092 Uiso 0.574(13) 1 calc R U P A 1
H61C H 0.5011 0.8627 1.3387 0.092 Uiso 0.574(13) 1 calc R U P A 1
C62 C 0.6221(6) 0.9061(4) 1.2670(7) 0.049(6) Uani 0.574(13) 1 d G U P A 1
H62A H 0.6469 0.9218 1.2395 0.074 Uiso 0.574(13) 1 calc R U P A 1
H62B H 0.6495 0.8777 1.2889 0.074 Uiso 0.574(13) 1 calc R U P A 1
H62C H 0.6238 0.9256 1.3088 0.074 Uiso 0.574(13) 1 calc R U P A 1
C53' C 0.4598(5) 0.9106(2) 1.0975(5) 0.027(7) Uani 0.426(13) 1 d G U P A 2
C54' C 0.4037(5) 0.8836(2) 1.1071(5) 0.036(8) Uani 0.426(13) 1 d G U P A 2
C55' C 0.4375(5) 0.8677(2) 1.1848(5) 0.025(7) Uani 0.426(13) 1 d G U P A 2
C56' C 0.5144(5) 0.8848(3) 1.2233(4) 0.035(9) Uani 0.426(13) 1 d G U P A 2
C57' C 0.5282(5) 0.9113(2) 1.1693(5) 0.030(7) Uani 0.426(13) 1 d G U P A 2
C58' C 0.4486(8) 0.9343(4) 1.0238(7) 0.080(13) Uani 0.426(13) 1 d G U P A 2
H58D H 0.3949 0.9305 0.9843 0.119 Uiso 0.426(13) 1 calc R U P A 2
H58E H 0.4835 0.9210 1.0053 0.119 Uiso 0.426(13) 1 calc R U P A 2
H58F H 0.4601 0.9667 1.0342 0.119 Uiso 0.426(13) 1 calc R U P A 2
C59' C 0.3225(6) 0.8736(4) 1.0454(7) 0.065(11) Uani 0.426(13) 1 d G U P A 2
H59D H 0.2922 0.9018 1.0313 0.098 Uiso 0.426(13) 1 calc R U P A 2
H59E H 0.2980 0.8517 1.0653 0.098 Uiso 0.426(13) 1 calc R U P A 2
H59F H 0.3246 0.8610 0.9996 0.098 Uiso 0.426(13) 1 calc R U P A 2
C60' C 0.3985(7) 0.8378(4) 1.2204(8) 0.055(9) Uani 0.426(13) 1 d G U P A 2
H60D H 0.4374 0.8189 1.2608 0.083 Uiso 0.426(13) 1 calc R U P A 2
H60E H 0.3602 0.8184 1.1803 0.083 Uiso 0.426(13) 1 calc R U P A 2
H60F H 0.3726 0.8569 1.2430 0.083 Uiso 0.426(13) 1 calc R U P A 2
C61' C 0.5716(7) 0.8764(4) 1.3070(6) 0.089(14) Uani 0.426(13) 1 d G U P A 2
H61D H 0.6209 0.8662 1.3098 0.133 Uiso 0.426(13) 1 calc R U P A 2
H61E H 0.5512 0.8529 1.3286 0.133 Uiso 0.426(13) 1 calc R U P A 2
H61F H 0.5796 0.9045 1.3366 0.133 Uiso 0.426(13) 1 calc R U P A 2
C62' C 0.6025(7) 0.9360(4) 1.1855(8) 0.066(11) Uani 0.426(13) 1 d G U P A 2
H62D H 0.5995 0.9673 1.2008 0.099 Uiso 0.426(13) 1 calc R U P A 2
H62E H 0.6100 0.9360 1.1387 0.099 Uiso 0.426(13) 1 calc R U P A 2
H62F H 0.6462 0.9205 1.2273 0.099 Uiso 0.426(13) 1 calc R U P A 2
C63 C 0.1489(12) 0.7653(6) 0.9227(9) 0.092(6) Uani 1 1 d D U . . .
C64 C 0.9688(9) 0.6609(5) -0.0128(10) 0.055(4) Uani 1 1 d . . . . .
C65 C 0.3400(12) 0.5926(6) 0.8985(10) 0.088(6) Uani 1 1 d . . . . .
H65 H 0.3678 0.6083 0.8762 0.105 Uiso 1 1 calc R U . . .
C66 C 0.3039(10) 0.6164(5) 0.9346(10) 0.077(5) Uani 1 1 d . . . . .
H66 H 0.3084 0.6485 0.9388 0.092 Uiso 1 1 calc R U . . .
C67 C 0.2606(8) 0.5930(5) 0.9649(7) 0.048(3) Uani 1 1 d . . . . .
C68 C 0.2160(8) 0.6168(5) 0.9971(8) 0.059(4) Uani 1 1 d . . . . .
H68 H 0.2188 0.6490 1.0007 0.071 Uiso 1 1 calc R U . . .
C69 C 0.1716(8) 0.5949(6) 1.0216(8) 0.062(4) Uani 1 1 d . . . . .
H69 H 0.1424 0.6119 1.0409 0.075 Uiso 1 1 calc R U . . .
C70 C 0.1661(8) 0.5456(5) 1.0200(8) 0.053(4) Uani 1 1 d . . . . .
C71 C 0.1199(9) 0.5219(6) 1.0438(10) 0.071(5) Uani 1 1 d . . . . .
H71 H 0.0908 0.5381 1.0641 0.085 Uiso 1 1 calc R U . . .
C72 C 0.1146(9) 0.4740(6) 1.0389(10) 0.070(5) Uani 1 1 d . . . . .
H72 H 0.0813 0.4585 1.0548 0.084 Uiso 1 1 calc R U . . .
C73 C 0.1580(8) 0.4494(6) 1.0107(8) 0.059(4) Uani 1 1 d . . . . .
H73 H 0.1550 0.4172 1.0090 0.071 Uiso 1 1 calc R U . . .
C74 C 0.2050(8) 0.4713(5) 0.9855(8) 0.057(4) Uani 1 1 d . . . . .
C75 C 0.2498(10) 0.4487(5) 0.9537(10) 0.073(5) Uani 1 1 d . . . . .
H75 H 0.2498 0.4164 0.9530 0.088 Uiso 1 1 calc R U . . .
C76 C 0.2918(11) 0.4707(6) 0.9247(11) 0.084(6) Uani 1 1 d . . . . .
H76 H 0.3189 0.4540 0.9027 0.101 Uiso 1 1 calc R U . . .
C77 C 0.2960(11) 0.5210(6) 0.9273(10) 0.082(5) Uani 1 1 d . . . . .
C78 C 0.3351(12) 0.5437(5) 0.8953(11) 0.088(6) Uani 1 1 d . . . . .
H78 H 0.3597 0.5273 0.8704 0.106 Uiso 1 1 calc R U . . .
C79 C 0.2558(9) 0.5450(5) 0.9627(8) 0.061(4) Uani 1 1 d . . . . .
C80 C 0.2103(8) 0.5208(5) 0.9895(7) 0.051(4) Uani 1 1 d . . . . .
C81 C 0.2682(14) 0.4290(7) 0.7114(12) 0.105(7) Uani 1 1 d . . . . .
H81 H 0.2336 0.4117 0.7232 0.125 Uiso 1 1 calc R U . . .
C82 C 0.3195(13) 0.4062(6) 0.6910(10) 0.088(6) Uani 1 1 d . . . . .
H82 H 0.3187 0.3740 0.6876 0.106 Uiso 1 1 calc R U . . .
C83 C 0.3730(11) 0.4320(5) 0.6755(9) 0.073(5) Uani 1 1 d . . . . .
C84 C 0.4252(12) 0.4108(5) 0.6531(10) 0.081(6) Uani 1 1 d . . . . .
H84 H 0.4258 0.3786 0.6492 0.097 Uiso 1 1 calc R U . . .
C85 C 0.4737(12) 0.4359(7) 0.6372(10) 0.092(6) Uani 1 1 d . . . . .
H85 H 0.5083 0.4206 0.6227 0.110 Uiso 1 1 calc R U . . .
C86 C 0.4769(10) 0.4861(6) 0.6408(10) 0.075(5) Uani 1 1 d . . . . .
C87 C 0.5226(11) 0.5135(8) 0.6187(12) 0.099(7) Uani 1 1 d . . . . .
H87 H 0.5571 0.4998 0.6024 0.119 Uiso 1 1 calc R U . . .
C88 C 0.5183(10) 0.5603(7) 0.6203(11) 0.084(5) Uani 1 1 d . . . . .
H88 H 0.5495 0.5784 0.6049 0.101 Uiso 1 1 calc R U . . .
C89 C 0.4695(10) 0.5805(5) 0.6438(10) 0.073(5) Uani 1 1 d . . . . .
H89 H 0.4678 0.6127 0.6452 0.088 Uiso 1 1 calc R U . . .
C90 C 0.4227(8) 0.5558(5) 0.6657(8) 0.058(4) Uani 1 1 d . . . . .
C91 C 0.3690(10) 0.5772(5) 0.6880(9) 0.065(4) Uani 1 1 d . . . . .
H91 H 0.3679 0.6093 0.6911 0.078 Uiso 1 1 calc R U . . .
C92 C 0.3185(11) 0.5511(5) 0.7051(10) 0.077(5) Uani 1 1 d . . . . .
H92 H 0.2832 0.5658 0.7192 0.093 Uiso 1 1 calc R U . . .
C93 C 0.3194(9) 0.5026(5) 0.7017(9) 0.065(4) Uani 1 1 d . . . . .
C94 C 0.2659(12) 0.4760(6) 0.7150(11) 0.093(6) Uani 1 1 d . . . . .
H94 H 0.2283 0.4902 0.7265 0.111 Uiso 1 1 calc R U . . .
C95 C 0.3728(9) 0.4806(5) 0.6815(9) 0.060(4) Uani 1 1 d . . . . .
C96 C 0.4239(8) 0.5067(5) 0.6641(8) 0.056(4) Uani 1 1 d . . . . .
C97 C 0.5745(13) 0.0497(6) 0.2597(15) 0.095(6) Uani 1 1 d . . . . .
H97 H 0.6254 0.0616 0.2864 0.115 Uiso 1 1 calc R U . . .
C98 C 0.5471(10) 0.0200(6) 0.2982(11) 0.079(5) Uani 1 1 d . . . . .
H98 H 0.5791 0.0120 0.3506 0.095 Uiso 1 1 calc R U . . .
C99 C 0.4752(8) 0.0029(4) 0.2603(8) 0.045(3) Uani 1 1 d . . . . .
C100 C 0.4430(9) -0.0273(5) 0.2974(9) 0.060(4) Uani 1 1 d . . . . .
H100 H 0.4738 -0.0356 0.3499 0.072 Uiso 1 1 calc R U . . .
C101 C 0.3700(8) -0.0441(5) 0.2590(10) 0.057(4) Uani 1 1 d . . . . .
H101 H 0.3512 -0.0635 0.2858 0.068 Uiso 1 1 calc R U . . .
C102 C 0.3207(9) -0.0337(5) 0.1801(9) 0.055(4) Uani 1 1 d . . . . .
C103 C 0.2474(11) -0.0481(6) 0.1396(12) 0.082(6) Uani 1 1 d . . . . .
H103 H 0.2259 -0.0676 0.1639 0.098 Uiso 1 1 calc R U . . .
C104 C 0.2020(14) -0.0354(9) 0.0630(14) 0.108(8) Uani 1 1 d . . . . .
H104 H 0.1509 -0.0469 0.0364 0.129 Uiso 1 1 calc R U . . .
C105 C 0.2296(16) -0.0058(11) 0.0233(12) 0.156(16) Uani 1 1 d . . . . .
H105 H 0.1982 0.0032 -0.0287 0.187 Uiso 1 1 calc R U . . .
C106 C 0.3041(11) 0.0089(6) 0.0644(9) 0.075(5) Uani 1 1 d . . . . .
C107 C 0.3333(17) 0.0428(9) 0.0239(13) 0.119(10) Uani 1 1 d . . . . .
H107 H 0.3013 0.0518 -0.0280 0.142 Uiso 1 1 calc R U . . .
C108 C 0.4044(17) 0.0595(6) 0.0628(14) 0.102(8) Uani 1 1 d . . . . .
H108 H 0.4228 0.0808 0.0381 0.122 Uiso 1 1 calc R U . . .
C109 C 0.4540(12) 0.0464(5) 0.1411(11) 0.069(5) Uani 1 1 d . . . . .
C110 C 0.5299(14) 0.0617(5) 0.1856(13) 0.082(6) Uani 1 1 d . . . . .
H110 H 0.5512 0.0818 0.1619 0.099 Uiso 1 1 calc R U . . .
C111 C 0.3514(9) -0.0018(5) 0.1400(8) 0.061(4) Uani 1 1 d . . . . .
C112 C 0.4261(9) 0.0148(4) 0.1812(9) 0.054(4) Uani 1 1 d . . . . .
C113 C 0.5880(10) 0.6781(8) 0.0096(12) 0.120(8) Uani 1 1 d D . . . .
H11A H 0.5790 0.6483 0.0278 0.144 Uiso 1 1 calc R U . . .
H11B H 0.5988 0.6721 -0.0348 0.144 Uiso 1 1 calc R U . . .
Cl1 Cl 0.5014(4) 0.70905(17) -0.0249(4) 0.1158(19) Uani 1 1 d . . . . .
Cl2 Cl 0.6695(4) 0.7009(2) 0.0819(5) 0.168(3) Uani 1 1 d D . . . .
C114 C 0.5969(12) 0.6787(7) 0.5941(14) 0.126(9) Uani 1 1 d D . . . .
H11C H 0.6186 0.7076 0.5877 0.190 Uiso 1 1 calc R U . . .
H11D H 0.5796 0.6608 0.5466 0.190 Uiso 1 1 calc R U . . .
H11E H 0.6366 0.6619 0.6375 0.190 Uiso 1 1 calc R U . . .
O15 O 0.5302(8) 0.6879(4) 0.6100(8) 0.102(4) Uani 1 1 d D . . . .
H15 H 0.509(11) 0.718(3) 0.606(11) 0.154 Uiso 1 1 d D U . . .
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'
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'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 '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
O2 Ir1 O1 85.0(3) . .
O2 Ir1 N1 81.7(3) . .
O1 Ir1 N1 83.3(3) . .
O2 Ir1 C47 112.7(4) . .
O1 Ir1 C47 104.1(4) . .
N1 Ir1 C47 164.0(4) . .
O2 Ir1 C46 95.4(4) . .
O1 Ir1 C46 139.1(4) . .
N1 Ir1 C46 137.3(4) . .
C47 Ir1 C46 38.6(5) . .
O2 Ir1 C43 151.4(4) . .
O1 Ir1 C43 97.0(4) . .
N1 Ir1 C43 126.9(4) . .
C47 Ir1 C43 39.0(5) . .
C46 Ir1 C43 64.6(5) . .
O2 Ir1 C45 114.2(4) . .
O1 Ir1 C45 160.2(4) . .
N1 Ir1 C45 103.3(4) . .
C47 Ir1 C45 65.2(5) . .
C46 Ir1 C45 39.5(4) . .
C43 Ir1 C45 64.0(5) . .
O2 Ir1 C44 152.7(5) . .
O1 Ir1 C44 122.3(4) . .
N1 Ir1 C44 99.3(4) . .
C47 Ir1 C44 64.8(4) . .
C46 Ir1 C44 65.3(4) . .
C43 Ir1 C44 37.5(5) . .
C45 Ir1 C44 38.8(5) . .
O4 Ir2 O3 84.1(3) . .
O4 Ir2 C53 107.5(3) . .
O3 Ir2 C53 107.9(3) . .
O4 Ir2 C54 145.5(3) . .
O3 Ir2 C54 95.6(3) . .
C53 Ir2 C54 39.90(13) . .
O4 Ir2 N2 84.3(3) . 3_667
O3 Ir2 N2 82.2(3) . 3_667
C53 Ir2 N2 164.9(3) . 3_667
C54 Ir2 N2 129.9(4) . 3_667
O4 Ir2 C54' 158.7(3) . .
O3 Ir2 C54' 98.2(3) . .
N2 Ir2 C54' 117.0(3) 3_667 .
O4 Ir2 C55' 142.6(3) . .
O3 Ir2 C55' 133.2(3) . .
N2 Ir2 C55' 100.4(3) 3_667 .
C54' Ir2 C55' 38.89(13) . .
O4 Ir2 C57 95.1(3) . .
O3 Ir2 C57 145.6(3) . .
C53 Ir2 C57 39.64(13) . .
C54 Ir2 C57 66.22(19) . .
N2 Ir2 C57 132.0(3) 3_667 .
O4 Ir2 C53' 120.2(3) . .
O3 Ir2 C53' 93.4(3) . .
N2 Ir2 C53' 154.6(4) 3_667 .
C54' Ir2 C53' 38.71(12) . .
C55' Ir2 C53' 64.77(18) . .
O4 Ir2 C56' 106.6(3) . .
O3 Ir2 C56' 157.7(3) . .
N2 Ir2 C56' 117.7(3) 3_667 .
C54' Ir2 C56' 64.71(18) . .
C55' Ir2 C56' 38.57(13) . .
C53' Ir2 C56' 64.31(18) . .
O4 Ir2 C55 156.7(3) . .
O3 Ir2 C55 119.1(3) . .
C53 Ir2 C55 66.00(19) . .
C54 Ir2 C55 39.14(13) . .
N2 Ir2 C55 99.4(3) 3_667 .
C57 Ir2 C55 65.25(19) . .
O4 Ir2 C57' 96.3(3) . .
O3 Ir2 C57' 122.7(3) . .
N2 Ir2 C57' 155.0(3) 3_667 .
C54' Ir2 C57' 64.52(18) . .
C55' Ir2 C57' 64.42(19) . .
C53' Ir2 C57' 38.30(12) . .
C56' Ir2 C57' 38.22(13) . .
C37 N1 C33 117.1(10) . .
C37 N1 Ir1 122.1(9) . .
C33 N1 Ir1 120.7(8) . .
C42 N2 C38 116.2(10) . .
C42 N2 Ir2 125.1(8) . 3_667
C38 N2 Ir2 118.7(8) . 3_667
C19 N3 C25 126.1(10) . .
C19 N3 C35 117.9(9) . .
C25 N3 C35 115.9(9) . .
C30 N4 C24 123.8(9) . .
C30 N4 C40 117.8(9) . .
C24 N4 C40 118.4(9) . .
C1 O1 Ir1 130.1(8) . .
C3 O2 Ir1 130.9(7) . .
C10 O3 Ir2 128.6(7) . .
C12 O4 Ir2 130.1(8) . .
O9 S1 O10 126.3(10) . .
O9 S1 O11 108.3(8) . .
O10 S1 O11 103.2(9) . .
O9 S1 C63 109.0(8) . .
O10 S1 C63 110.5(12) . .
O11 S1 C63 94.7(10) . .
O13 S2 O12 112.7(6) . .
O13 S2 O14 116.7(5) . .
O12 S2 O14 115.8(6) . .
O13 S2 C64 105.1(7) . .
O12 S2 C64 102.1(6) . .
O14 S2 C64 101.8(6) . .
O1 C1 C2 126.7(11) . .
O1 C1 C18 112.9(10) . .
C2 C1 C18 120.4(10) . .
C1 C2 C3 121.8(10) . .
C1 C2 C11 119.2(11) . .
C3 C2 C11 118.9(10) . .
O2 C3 C2 124.9(10) . .
O2 C3 C4 115.5(10) . .
C2 C3 C4 119.7(9) . .
C9 C4 C5 119.3(11) . .
C9 C4 C3 121.7(11) . .
C5 C4 C3 118.9(10) . .
C6 C5 C4 120.0(10) . .
C5 C6 C7 119.7(12) . .
C8 C7 C6 119.9(12) . .
C7 C8 C9 121.1(11) . .
C4 C9 C8 119.9(11) . .
C4 C9 C10 119.4(10) . .
C8 C9 C10 120.7(10) . .
O3 C10 C11 126.4(11) . .
O3 C10 C9 112.9(10) . .
C11 C10 C9 120.7(9) . .
C10 C11 C12 121.4(9) . .
C10 C11 C2 119.3(10) . .
C12 C11 C2 119.3(10) . .
O4 C12 C11 125.3(10) . .
O4 C12 C13 113.6(10) . .
C11 C12 C13 121.1(10) . .
C14 C13 C18 120.0(11) . .
C14 C13 C12 120.8(10) . .
C18 C13 C12 119.2(11) . .
C13 C14 C15 120.9(12) . .
C16 C15 C14 119.1(13) . .
C17 C16 C15 120.8(12) . .
C16 C17 C18 120.9(12) . .
C13 C18 C17 118.1(11) . .
C13 C18 C1 120.5(10) . .
C17 C18 C1 121.3(10) . .
O5 C19 N3 121.8(11) . .
O5 C19 C20 121.6(11) . .
N3 C19 C20 116.5(10) . .
C21 C20 C31 120.0(11) . .
C21 C20 C19 119.6(11) . .
C31 C20 C19 120.2(10) . .
C20 C21 C22 118.8(13) . .
C23 C22 C21 122.7(13) . .
C22 C23 C32 119.0(12) . .
C22 C23 C24 119.6(12) . .
C32 C23 C24 121.4(11) . .
O7 C24 N4 119.1(11) . .
O7 C24 C23 124.7(11) . .
N4 C24 C23 116.3(10) . .
O6 C25 N3 120.6(11) . .
O6 C25 C26 124.1(11) . .
N3 C25 C26 115.3(10) . .
C31 C26 C27 119.2(10) . .
C31 C26 C25 121.2(10) . .
C27 C26 C25 119.6(10) . .
C28 C27 C26 120.8(11) . .
C27 C28 C29 120.8(10) . .
C28 C29 C32 118.9(10) . .
C28 C29 C30 120.2(10) . .
C32 C29 C30 120.9(10) . .
O8 C30 N4 119.5(10) . .
O8 C30 C29 123.1(10) . .
N4 C30 C29 117.3(9) . .
C26 C31 C32 120.5(10) . .
C26 C31 C20 120.0(10) . .
C32 C31 C20 119.4(10) . .
C23 C32 C31 119.9(10) . .
C23 C32 C29 120.3(10) . .
C31 C32 C29 119.8(10) . .
N1 C33 C34 122.6(11) . .
C35 C34 C33 119.5(12) . .
C36 C35 C34 119.2(11) . .
C36 C35 N3 118.4(11) . .
C34 C35 N3 122.4(12) . .
C35 C36 C37 117.8(12) . .
N1 C37 C36 123.7(12) . .
C39 C38 N2 124.9(12) . .
C38 C39 C40 116.1(12) . .
C41 C40 C39 121.6(11) . .
C41 C40 N4 120.1(11) . .
C39 C40 N4 118.2(11) . .
C40 C41 C42 118.1(12) . .
N2 C42 C41 123.0(12) . .
C44 C43 C47 109.8(12) . .
C44 C43 C48 127.9(12) . .
C47 C43 C48 122.3(13) . .
C44 C43 Ir1 72.0(7) . .
C47 C43 Ir1 69.9(6) . .
C48 C43 Ir1 124.3(9) . .
C43 C44 C45 108.0(11) . .
C43 C44 C49 126.7(14) . .
C45 C44 C49 125.3(13) . .
C43 C44 Ir1 70.6(6) . .
C45 C44 Ir1 70.4(6) . .
C49 C44 Ir1 126.1(8) . .
C44 C45 C46 107.3(11) . .
C44 C45 C50 125.3(11) . .
C46 C45 C50 127.2(12) . .
C44 C45 Ir1 70.9(6) . .
C46 C45 Ir1 69.8(6) . .
C50 C45 Ir1 128.7(8) . .
C47 C46 C45 107.4(11) . .
C47 C46 C51 126.0(11) . .
C45 C46 C51 126.5(12) . .
C47 C46 Ir1 70.2(7) . .
C45 C46 Ir1 70.7(6) . .
C51 C46 Ir1 121.8(7) . .
C46 C47 C43 107.5(10) . .
C46 C47 C52 126.3(12) . .
C43 C47 C52 126.0(13) . .
C46 C47 Ir1 71.2(6) . .
C43 C47 Ir1 71.0(7) . .
C52 C47 Ir1 127.1(8) . .
C54 C53 C57 108.0 . .
C54 C53 C58 126.0 . .
C57 C53 C58 126.0 . .
C54 C53 Ir2 70.8(2) . .
C57 C53 Ir2 71.9(3) . .
C58 C53 Ir2 123.0(2) . .
C53 C54 C55 108.0 . .
C53 C54 C59 126.0 . .
C55 C54 C59 126.0 . .
C53 C54 Ir2 69.3(2) . .
C55 C54 Ir2 72.5(2) . .
C59 C54 Ir2 123.8(2) . .
C54 C55 C56 108.0 . .
C54 C55 C60 126.0 . .
C56 C55 C60 126.0 . .
C54 C55 Ir2 68.3(2) . .
C56 C55 Ir2 71.3(2) . .
C60 C55 Ir2 125.9(2) . .
C57 C56 C55 108.0 . .
C57 C56 C61 126.0 . .
C55 C56 C61 126.0 . .
C57 C56 Ir2 68.9(2) . .
C55 C56 Ir2 70.2(2) . .
C61 C56 Ir2 126.5(2) . .
C53 C57 C56 108.0 . .
C53 C57 C62 126.0 . .
C56 C57 C62 126.0 . .
C53 C57 Ir2 68.5(2) . .
C56 C57 Ir2 72.4(2) . .
C62 C57 Ir2 124.7(2) . .
C57' C53' C54' 108.0 . .
C57' C53' C58' 126.0 . .
C54' C53' C58' 126.0 . .
C57' C53' Ir2 71.6(2) . .
C54' C53' Ir2 69.7(2) . .
C58' C53' Ir2 124.3(2) . .
C55' C54' C53' 108.0 . .
C55' C54' C59' 126.0 . .
C53' C54' C59' 126.0 . .
C55' C54' Ir2 70.8(2) . .
C53' C54' Ir2 71.6(2) . .
C59' C54' Ir2 123.3(2) . .
C56' C55' C54' 108.0 . .
C56' C55' C60' 126.0 . .
C54' C55' C60' 126.0 . .
C56' C55' Ir2 71.8(2) . .
C54' C55' Ir2 70.3(2) . .
C60' C55' Ir2 123.5(2) . .
C55' C56' C57' 108.0 . .
C55' C56' C61' 126.0 . .
C57' C56' C61' 126.0 . .
C55' C56' Ir2 69.7(2) . .
C57' C56' Ir2 71.3(2) . .
C61' C56' Ir2 124.6(2) . .
C53' C57' C56' 108.0 . .
C53' C57' C62' 126.0 . .
C56' C57' C62' 126.0 . .
C53' C57' Ir2 70.1(2) . .
C56' C57' Ir2 70.5(2) . .
C62' C57' Ir2 125.0(2) . .
F1 C63 F3 104.1(17) . .
F1 C63 F2 102.5(13) . .
F3 C63 F2 98.8(19) . .
F1 C63 S1 124.9(14) . .
F3 C63 S1 120.1(11) . .
F2 C63 S1 101.4(17) . .
F4 C64 F6 108.0(12) . .
F4 C64 F5 109.0(12) . .
F6 C64 F5 106.6(11) . .
F4 C64 S2 112.6(10) . .
F6 C64 S2 110.4(10) . .
F5 C64 S2 110.1(10) . .
C66 C65 C78 119.4(16) . .
C65 C66 C67 119.8(15) . .
C66 C67 C79 121.3(13) . .
C66 C67 C68 121.8(14) . .
C79 C67 C68 116.8(13) . .
C69 C68 C67 121.9(15) . .
C68 C69 C70 122.1(14) . .
C71 C70 C80 118.7(14) . .
C71 C70 C69 123.6(14) . .
C80 C70 C69 117.7(14) . .
C70 C71 C72 121.6(14) . .
C73 C72 C71 120.4(15) . .
C74 C73 C72 120.7(15) . .
C73 C74 C75 124.2(15) . .
C73 C74 C80 119.5(13) . .
C75 C74 C80 116.4(14) . .
C76 C75 C74 123.5(16) . .
C75 C76 C77 120.1(15) . .
C78 C77 C79 120.9(17) . .
C78 C77 C76 120.8(15) . .
C79 C77 C76 118.3(15) . .
C77 C78 C65 120.9(15) . .
C80 C79 C67 122.6(14) . .
C80 C79 C77 119.7(15) . .
C67 C79 C77 117.7(14) . .
C79 C80 C70 118.9(14) . .
C79 C80 C74 121.9(13) . .
C70 C80 C74 119.2(13) . .
C94 C81 C82 122.6(19) . .
C81 C82 C83 118.9(17) . .
C84 C83 C82 121.4(17) . .
C84 C83 C95 119.6(17) . .
C82 C83 C95 119.0(18) . .
C85 C84 C83 120.1(16) . .
C84 C85 C86 124.1(18) . .
C87 C86 C96 119.7(17) . .
C87 C86 C85 125(2) . .
C96 C86 C85 114.7(17) . .
C88 C87 C86 121.0(18) . .
C89 C88 C87 120.2(18) . .
C88 C89 C90 121.9(17) . .
C89 C90 C91 121.9(15) . .
C89 C90 C96 120.3(15) . .
C91 C90 C96 117.7(14) . .
C92 C91 C90 120.6(14) . .
C91 C92 C93 120.9(15) . .
C94 C93 C95 118.9(16) . .
C94 C93 C92 121.4(16) . .
C95 C93 C92 119.7(14) . .
C81 C94 C93 120.0(19) . .
C96 C95 C93 119.7(13) . .
C96 C95 C83 119.7(15) . .
C93 C95 C83 120.5(16) . .
C95 C96 C86 121.9(14) . .
C95 C96 C90 121.3(14) . .
C86 C96 C90 116.8(15) . .
C110 C97 C98 121(2) . .
C99 C98 C97 119.5(19) . .
C98 C99 C112 121.0(15) . .
C98 C99 C100 122.1(15) . .
C112 C99 C100 117.0(13) . .
C101 C100 C99 121.7(15) . .
C100 C101 C102 122.5(15) . .
C103 C102 C101 125.4(17) . .
C103 C102 C111 117.1(16) . .
C101 C102 C111 117.4(15) . .
C102 C103 C104 122(2) . .
C103 C104 C105 122(2) . .
C106 C105 C104 116(2) . .
C105 C106 C111 125(2) . .
C105 C106 C107 117(2) . .
C111 C106 C107 118(2) . .
C108 C107 C106 119(2) . .
C107 C108 C109 122(2) . .
C110 C109 C108 125.3(19) . .
C110 C109 C112 114.6(16) . .
C108 C109 C112 120.1(19) . .
C97 C110 C109 124.1(19) . .
C106 C111 C112 123.7(18) . .
C106 C111 C102 117.9(17) . .
C112 C111 C102 118.4(14) . .
C111 C112 C99 123.0(14) . .
C111 C112 C109 117.3(16) . .
C99 C112 C109 119.8(16) . .
Cl2 C113 Cl1 118.6(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 O2 2.048(7) .
Ir1 O1 2.050(8) .
Ir1 N1 2.105(9) .
Ir1 C47 2.129(11) .
Ir1 C46 2.141(11) .
Ir1 C43 2.144(12) .
Ir1 C45 2.154(11) .
Ir1 C44 2.161(11) .
Ir2 O4 2.051(8) .
Ir2 O3 2.056(7) .
Ir2 C53 2.080(6) .
Ir2 C54 2.100(6) .
Ir2 N2 2.108(9) 3_667
Ir2 C54' 2.115(7) .
Ir2 C55' 2.121(6) .
Ir2 C57 2.125(7) .
Ir2 C53' 2.139(7) .
Ir2 C56' 2.148(6) .
Ir2 C55 2.156(6) .
Ir2 C57' 2.159(7) .
N1 C37 1.322(14) .
N1 C33 1.337(15) .
N2 C42 1.336(14) .
N2 C38 1.374(15) .
N2 Ir2 2.108(9) 3_667
N3 C19 1.371(14) .
N3 C25 1.396(14) .
N3 C35 1.449(14) .
N4 C30 1.403(13) .
N4 C24 1.423(14) .
N4 C40 1.453(14) .
O1 C1 1.278(12) .
O2 C3 1.289(11) .
O3 C10 1.296(12) .
O4 C12 1.293(12) .
O5 C19 1.201(15) .
O6 C25 1.209(13) .
O7 C24 1.219(14) .
O8 C30 1.205(13) .
O9 S1 1.366(9) .
O10 S1 1.369(11) .
O11 S1 1.514(8) .
O12 S2 1.439(9) .
O13 S2 1.429(9) .
O14 S2 1.443(9) .
S1 C63 1.654(15) .
S2 C64 1.828(14) .
F1 C63 1.292(17) .
F2 C63 1.34(2) .
F3 C63 1.33(2) .
F4 C64 1.308(16) .
F5 C64 1.347(15) .
F6 C64 1.345(15) .
C1 C2 1.407(16) .
C1 C18 1.481(16) .
C2 C3 1.414(16) .
C2 C11 1.492(14) .
C3 C4 1.449(15) .
C4 C9 1.376(14) .
C4 C5 1.393(16) .
C5 C6 1.387(16) .
C6 C7 1.397(16) .
C7 C8 1.344(16) .
C8 C9 1.396(15) .
C9 C10 1.469(16) .
C10 C11 1.393(15) .
C11 C12 1.421(16) .
C12 C13 1.460(16) .
C13 C14 1.381(16) .
C13 C18 1.412(15) .
C14 C15 1.395(17) .
C15 C16 1.392(17) .
C16 C17 1.364(17) .
C17 C18 1.414(16) .
C19 C20 1.476(16) .
C20 C21 1.379(18) .
C20 C31 1.415(16) .
C21 C22 1.39(2) .
C22 C23 1.362(17) .
C23 C32 1.397(15) .
C23 C24 1.470(16) .
C25 C26 1.492(15) .
C26 C31 1.385(14) .
C26 C27 1.392(15) .
C27 C28 1.370(15) .
C28 C29 1.394(15) .
C29 C32 1.401(14) .
C29 C30 1.464(15) .
C31 C32 1.398(15) .
C33 C34 1.374(15) .
C34 C35 1.370(17) .
C35 C36 1.359(18) .
C36 C37 1.401(16) .
C38 C39 1.359(15) .
C39 C40 1.376(17) .
C40 C41 1.371(17) .
C41 C42 1.378(15) .
C43 C44 1.382(18) .
C43 C47 1.427(17) .
C43 C48 1.508(19) .
C44 C45 1.432(18) .
C44 C49 1.480(16) .
C45 C46 1.451(16) .
C45 C50 1.484(18) .
C46 C47 1.413(17) .
C46 C51 1.496(17) .
C47 C52 1.492(16) .
C53 C54 1.426(4) .
C53 C57 1.426(4) .
C53 C58 1.516(4) .
C54 C55 1.427(4) .
C54 C59 1.516(4) .
C55 C56 1.427(4) .
C55 C60 1.516(4) .
C56 C57 1.427(4) .
C56 C61 1.516(4) .
C57 C62 1.516(4) .
C53' C57' 1.410(4) .
C53' C54' 1.410(4) .
C53' C58' 1.499(4) .
C54' C55' 1.410(4) .
C54' C59' 1.499(4) .
C55' C56' 1.410(4) .
C55' C60' 1.499(4) .
C56' C57' 1.410(4) .
C56' C61' 1.499(4) .
C57' C62' 1.499(4) .
C65 C66 1.37(2) .
C65 C78 1.43(2) .
C66 C67 1.39(2) .
C67 C79 1.404(19) .
C67 C68 1.441(19) .
C68 C69 1.31(2) .
C69 C70 1.44(2) .
C70 C71 1.36(2) .
C70 C80 1.427(18) .
C71 C72 1.40(2) .
C72 C73 1.379(19) .
C73 C74 1.361(19) .
C74 C75 1.423(19) .
C74 C80 1.445(19) .
C75 C76 1.33(2) .
C76 C77 1.47(2) .
C77 C78 1.34(2) .
C77 C79 1.42(2) .
C79 C80 1.390(19) .
C81 C94 1.37(2) .
C81 C82 1.38(3) .
C82 C83 1.41(2) .
C83 C84 1.40(2) .
C83 C95 1.421(19) .
C84 C85 1.32(3) .
C85 C86 1.47(2) .
C86 C87 1.39(3) .
C86 C96 1.42(2) .
C87 C88 1.37(3) .
C88 C89 1.35(2) .
C89 C90 1.36(2) .
C90 C91 1.43(2) .
C90 C96 1.433(19) .
C91 C92 1.38(2) .
C92 C93 1.42(2) .
C93 C94 1.40(2) .
C93 C95 1.40(2) .
C95 C96 1.40(2) .
C97 C110 1.33(3) .
C97 C98 1.39(2) .
C98 C99 1.332(19) .
C99 C112 1.421(19) .
C99 C100 1.437(18) .
C100 C101 1.347(19) .
C101 C102 1.41(2) .
C102 C103 1.33(2) .
C102 C111 1.49(2) .
C103 C104 1.38(3) .
C104 C105 1.40(4) .
C105 C106 1.35(3) .
C106 C111 1.35(2) .
C106 C107 1.51(3) .
C107 C108 1.32(3) .
C108 C109 1.42(3) .
C109 C110 1.39(2) .
C109 C112 1.45(2) .
C111 C112 1.37(2) .
C113 Cl2 1.687(15) .
C113 Cl1 1.74(2) .
C114 O15 1.468(16) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C34 H34 O15 0.94 2.36 2.982(19) 123.8 .
O15 H15 O12 0.96(5) 2.10(13) 2.896(17) 139(15) 4_576
O15 H15 O13 0.96(5) 2.57(10) 3.468(16) 154(17) 4_576
