#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/80/7118099.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_7118099
loop_
_publ_author_name
'Guangfu Li'
'Wei Guan'
'Shuang Du'
'Dongxia Zhu'
'Guogang Shan'
'Xiaojuan Zhu'
'Likai Yan'
'Zhongmin Su'
'Martin R. Bryce'
'Andrew P. Monkmand'
_publ_section_title
;
 Anion-specific aggregation induced phosphorescence emission (AIPE) in an
 ionic iridium complex in aqueous media
;
_journal_name_full               Chem.Commun.
_journal_page_first              16924
_journal_paper_doi               10.1039/C5cc07187A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C64 H51 Cl10 Ir2 N16 O8.50'
_chemical_formula_sum            'C64 H51 Cl10 Ir2 N16 O8.5'
_chemical_formula_weight         1919.11
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-16 deposited with the CCDC.
2015-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                99.21(3)
_cell_angle_beta                 117.64(3)
_cell_angle_gamma                103.45(3)
_cell_formula_units_Z            2
_cell_length_a                   16.263(3)
_cell_length_b                   16.337(3)
_cell_length_c                   17.180(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3738(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0940
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21337
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    3.978
_exptl_absorpt_correction_T_max  0.6012
_exptl_absorpt_correction_T_min  0.4714
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1878
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         3.129
_refine_diff_density_min         -2.935
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         13073
_refine_ls_number_restraints     166
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0961P)²+10.0892P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1511
_refine_ls_wR_factor_ref         0.1761
_reflns_number_gt                8819
_reflns_number_total             13073
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc07187a2.cif
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4093 2015-10-18 17:28:56Z antanas 
;
_cod_original_cell_volume        3737.7(13)
_cod_original_sg_symbol_H-M      p-1
_cod_original_formula_sum        'C64 H51 Cl10 Ir2 N16 O8.50'
_cod_database_code               7118099
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.78004(3) 0.41853(3) 0.59868(3) 0.02184(14) Uani 1 1 d . . .
Ir2 Ir 0.67045(3) 0.02555(3) 0.85599(3) 0.02216(14) Uani 1 1 d . . .
Cl1 Cl 1.1020(2) 0.6958(2) 0.6381(2) 0.0421(8) Uani 1 1 d . . .
Cl2 Cl 0.8129(2) 0.4859(2) 0.2998(2) 0.0422(8) Uani 1 1 d . . .
Cl3 Cl 0.8989(3) 0.1380(2) 0.4860(3) 0.0519(10) Uani 1 1 d . . .
Cl4 Cl 1.1311(3) 0.3660(3) 0.8288(3) 0.0665(12) Uani 1 1 d . . .
Cl5 Cl 0.6447(3) -0.0717(2) 1.1533(2) 0.0425(8) Uani 1 1 d . . .
Cl6 Cl 0.3156(2) -0.1729(2) 0.8223(2) 0.0450(8) Uani 1 1 d . . .
Cl7 Cl 0.4809(4) 0.2842(3) 0.8033(3) 0.0811(15) Uani 1 1 d . . .
Cl8 Cl 0.8113(3) 0.3520(2) 1.1243(3) 0.0664(12) Uani 1 1 d . . .
N1 N 0.6897(6) 0.3625(6) 0.4598(6) 0.023(2) Uani 1 1 d . . .
N2 N 0.7215(7) 0.3924(6) 0.4082(6) 0.025(2) Uani 1 1 d . . .
N3 N 0.8816(7) 0.4738(6) 0.7341(6) 0.026(2) Uani 1 1 d . . .
N4 N 0.9568(7) 0.4410(6) 0.7696(6) 0.027(2) Uani 1 1 d . . .
N5 N 0.6887(7) 0.4953(5) 0.5958(6) 0.025(2) Uani 1 1 d . . .
N6 N 0.6914(7) 0.3506(6) 0.6452(6) 0.025(2) Uani 1 1 d . . .
N7 N 0.7125(7) -0.0835(6) 0.8249(6) 0.026(2) Uani 1 1 d . . .
N8 N 0.7363(7) 0.0621(6) 0.7759(6) 0.026(2) Uani 1 1 d . . .
N9 N 0.5313(7) -0.0318(6) 0.7466(6) 0.024(2) Uani 1 1 d . . .
N10 N 0.4601(7) -0.0688(6) 0.7652(6) 0.027(2) Uani 1 1 d . . .
N11 N 0.7967(7) 0.0864(7) 0.9772(7) 0.037(3) Uani 1 1 d . . .
N12 N 0.8039(8) 0.1650(7) 1.0293(7) 0.038(3) Uani 1 1 d . . .
C1 C 0.6017(8) 0.2946(8) 0.4041(8) 0.033(3) Uani 1 1 d . . .
H1 H 0.5641 0.2597 0.4221 0.039 Uiso 1 1 calc R . .
C2 C 0.5790(9) 0.2881(8) 0.3114(9) 0.037(3) Uani 1 1 d . . .
H2 H 0.5220 0.2495 0.2570 0.044 Uiso 1 1 calc R . .
C3 C 0.6533(10) 0.3462(9) 0.3185(8) 0.043(4) Uani 1 1 d . . .
H3 H 0.6590 0.3551 0.2688 0.052 Uiso 1 1 calc R . .
C4 C 0.8139(8) 0.4676(7) 0.4554(7) 0.023(2) Uani 1 1 d . . .
C5 C 0.8553(8) 0.4890(7) 0.5547(8) 0.028(3) Uani 1 1 d . . .
C6 C 0.9458(8) 0.5623(7) 0.6066(8) 0.024(3) Uani 1 1 d . . .
H6 H 0.9764 0.5809 0.6706 0.029 Uiso 1 1 calc R . .
C7 C 0.9905(9) 0.6072(7) 0.5675(8) 0.031(3) Uani 1 1 d . . .
C8 C 0.9491(9) 0.5818(7) 0.4731(8) 0.029(3) Uani 1 1 d . . .
H8 H 0.9806 0.6108 0.4466 0.035 Uiso 1 1 calc R . .
C9 C 0.8597(9) 0.5122(8) 0.4185(7) 0.026(3) Uani 1 1 d . . .
C10 C 0.8935(9) 0.5312(8) 0.8064(8) 0.036(3) Uani 1 1 d . . .
H10 H 0.8524 0.5636 0.8028 0.044 Uiso 1 1 calc R . .
C11 C 0.9736(10) 0.5358(9) 0.8860(9) 0.047(4) Uani 1 1 d . . .
H11 H 0.9975 0.5717 0.9451 0.056 Uiso 1 1 calc R . .
C12 C 1.0123(10) 0.4775(9) 0.8624(8) 0.043(4) Uani 1 1 d . . .
H12 H 1.0668 0.4652 0.9028 0.052 Uiso 1 1 calc R . .
C13 C 0.9504(8) 0.3696(7) 0.7038(8) 0.027(3) Uani 1 1 d . . .
C14 C 1.0204(9) 0.3306(10) 0.7232(9) 0.043(3) Uani 1 1 d . . .
C15 C 1.0034(10) 0.2567(10) 0.6555(10) 0.048(4) Uani 1 1 d . . .
H15 H 1.0481 0.2268 0.6689 0.057 Uiso 1 1 calc R . .
C16 C 0.9186(10) 0.2293(8) 0.5683(9) 0.036(3) Uani 1 1 d . . .
C17 C 0.8520(9) 0.2724(7) 0.5478(8) 0.029(3) Uani 1 1 d . . .
H17 H 0.7967 0.2534 0.4883 0.035 Uiso 1 1 calc R . .
C18 C 0.8650(8) 0.3444(7) 0.6140(7) 0.023(2) Uani 1 1 d . . .
C19 C 0.6871(9) 0.5654(8) 0.5660(9) 0.039(3) Uani 1 1 d . . .
H19 H 0.7249 0.5823 0.5402 0.047 Uiso 1 1 calc R . .
C20 C 0.6295(11) 0.6143(9) 0.5728(10) 0.051(4) Uani 1 1 d . . .
H20 H 0.6305 0.6643 0.5535 0.061 Uiso 1 1 calc R . .
C21 C 0.5706(10) 0.5876(8) 0.6088(9) 0.043(4) Uani 1 1 d . . .
H21 H 0.5318 0.6193 0.6140 0.052 Uiso 1 1 calc R . .
C22 C 0.5711(10) 0.5132(10) 0.6365(9) 0.048(4) Uani 1 1 d . . .
H22 H 0.5322 0.4941 0.6607 0.057 Uiso 1 1 calc R . .
C23 C 0.6301(8) 0.4660(8) 0.6284(7) 0.027(3) Uani 1 1 d . . .
C24 C 0.6371(9) 0.3876(8) 0.6579(8) 0.028(3) Uani 1 1 d . . .
H24 H 0.6026 0.3658 0.6852 0.034 Uiso 1 1 calc R . .
C25 C 0.7055(8) 0.2768(7) 0.6792(8) 0.025(3) Uani 1 1 d . . .
C26 C 0.7505(9) 0.2903(8) 0.7724(8) 0.031(3) Uani 1 1 d . . .
H26 H 0.7717 0.3460 0.8134 0.037 Uiso 1 1 calc R . .
C27 C 0.7634(9) 0.2204(7) 0.8036(8) 0.032(3) Uani 1 1 d . . .
H27 H 0.7945 0.2292 0.8669 0.038 Uiso 1 1 calc R . .
C28 C 0.7317(8) 0.1355(8) 0.7444(8) 0.027(3) Uani 1 1 d . . .
C29 C 0.6920(9) 0.1270(7) 0.6496(8) 0.028(3) Uani 1 1 d . . .
H29 H 0.6734 0.0726 0.6079 0.033 Uiso 1 1 calc R . .
C30 C 0.6806(9) 0.1974(8) 0.6189(8) 0.031(3) Uani 1 1 d . . .
H30 H 0.6558 0.1915 0.5566 0.038 Uiso 1 1 calc R . .
C31 C 0.7676(10) 0.0043(8) 0.7504(8) 0.036(3) Uani 1 1 d . . .
H31 H 0.7959 0.0138 0.7149 0.043 Uiso 1 1 calc R . .
C32 C 0.7589(9) -0.0770(7) 0.7771(8) 0.031(3) Uani 1 1 d . . .
C33 C 0.7954(10) -0.1377(9) 0.7568(9) 0.040(3) Uani 1 1 d . . .
H33 H 0.8280 -0.1292 0.7247 0.048 Uiso 1 1 calc R . .
C34 C 0.7844(10) -0.2108(8) 0.7832(9) 0.040(3) Uani 1 1 d . . .
H34 H 0.8091 -0.2533 0.7693 0.048 Uiso 1 1 calc R . .
C35 C 0.7356(9) -0.2222(8) 0.8313(9) 0.042(3) Uani 1 1 d . . .
H35 H 0.7267 -0.2721 0.8502 0.050 Uiso 1 1 calc R . .
C36 C 0.7003(9) -0.1551(8) 0.8505(9) 0.036(3) Uani 1 1 d . . .
H36 H 0.6673 -0.1616 0.8824 0.044 Uiso 1 1 calc R . .
C37 C 0.4839(9) -0.0316(7) 0.6594(8) 0.028(3) Uani 1 1 d . . .
H37 H 0.5143 -0.0107 0.6285 0.034 Uiso 1 1 calc R . .
C38 C 0.3810(9) -0.0676(8) 0.6210(8) 0.032(3) Uani 1 1 d . . .
H38 H 0.3316 -0.0738 0.5617 0.038 Uiso 1 1 calc R . .
C39 C 0.3678(9) -0.0922(8) 0.6895(8) 0.034(3) Uani 1 1 d . . .
H39 H 0.3078 -0.1193 0.6845 0.041 Uiso 1 1 calc R . .
C40 C 0.4973(8) -0.0719(6) 0.8563(7) 0.021(2) Uani 1 1 d . . .
C41 C 0.6008(8) -0.0267(7) 0.9166(7) 0.019(2) Uani 1 1 d U . .
C42 C 0.6459(9) -0.0262(8) 1.0073(8) 0.035(3) Uani 1 1 d . . .
H42 H 0.7137 0.0032 1.0477 0.042 Uiso 1 1 calc R . .
C43 C 0.5869(10) -0.0711(8) 1.0372(8) 0.030(3) Uani 1 1 d . . .
C44 C 0.4876(9) -0.1126(7) 0.9818(8) 0.026(3) Uani 1 1 d . . .
H44 H 0.4503 -0.1391 1.0048 0.031 Uiso 1 1 calc R . .
C45 C 0.4430(9) -0.1146(7) 0.8908(8) 0.028(3) Uani 1 1 d . . .
C46 C 0.8749(9) 0.0690(10) 1.0296(9) 0.045(4) Uani 1 1 d . . .
H46 H 0.8911 0.0220 1.0100 0.054 Uiso 1 1 calc R . .
C47 C 0.9313(12) 0.1289(12) 1.1182(11) 0.065(5) Uani 1 1 d . . .
H47 H 0.9887 0.1287 1.1680 0.078 Uiso 1 1 calc R . .
C48 C 0.8843(12) 0.1877(12) 1.1161(10) 0.071(5) Uani 1 1 d . . .
H48 H 0.9037 0.2358 1.1658 0.086 Uiso 1 1 calc R . .
C49 C 0.7237(9) 0.1961(8) 0.9823(8) 0.033(3) Uani 1 1 d . . .
C50 C 0.6487(9) 0.1385(7) 0.8924(8) 0.026(3) Uani 1 1 d . . .
C51 C 0.5731(9) 0.1679(7) 0.8370(8) 0.029(3) Uani 1 1 d . . .
H51 H 0.5232 0.1331 0.7771 0.035 Uiso 1 1 calc R . .
C52 C 0.5761(11) 0.2493(8) 0.8746(10) 0.043(4) Uani 1 1 d . . .
C53 C 0.6472(12) 0.3039(9) 0.9615(10) 0.047(4) Uani 1 1 d . . .
H53 H 0.6427 0.3575 0.9835 0.056 Uiso 1 1 calc R . .
C54 C 0.7230(11) 0.2814(8) 1.0153(10) 0.046(4) Uani 1 1 d . . .
Cl9 Cl 0.2745(4) 0.4633(3) 0.0862(3) 0.0717(10) Uani 1 1 d U . .
O1 O 0.2077(9) 0.5125(7) 0.0596(7) 0.0717(10) Uani 1 1 d U . .
O2 O 0.3122(9) 0.4650(8) 0.0258(8) 0.0717(10) Uani 1 1 d U . .
O3 O 0.2141(9) 0.3771(8) 0.0600(7) 0.0717(10) Uani 1 1 d U . .
O4 O 0.3488(9) 0.5157(7) 0.1724(8) 0.0717(10) Uani 1 1 d U . .
Cl10 Cl 0.4039(3) 0.1541(3) 0.4922(3) 0.0566(9) Uani 1 1 d U . .
O5 O 0.2984(8) 0.1301(7) 0.4496(7) 0.0566(9) Uani 1 1 d U A .
O6 O 0.4305(16) 0.0747(14) 0.4800(15) 0.0566(9) Uani 0.50 1 d PU A 1
O7 O 0.4531(16) 0.2221(14) 0.4661(15) 0.0566(9) Uani 0.50 1 d PU A 1
O8 O 0.4626(16) 0.1813(13) 0.5990(14) 0.0566(9) Uani 0.50 1 d PU A 1
O6' O 0.4218(16) 0.0858(14) 0.5257(15) 0.0566(9) Uani 0.50 1 d PU A 2
O7' O 0.4259(16) 0.1625(14) 0.4212(15) 0.0566(9) Uani 0.50 1 d PU A 2
O8' O 0.4448(16) 0.2326(13) 0.5545(14) 0.0566(9) Uani 0.50 1 d PU A 2
N13 N 0.1019(13) 0.2519(11) 0.3279(13) 0.089(5) Uani 1 1 d U . .
C55 C 0.1252(12) 0.2459(10) 0.3997(13) 0.059(4) Uani 1 1 d . . .
C56 C 0.1532(19) 0.2466(17) 0.4850(17) 0.124(8) Uani 1 1 d U . .
H56A H 0.1449 0.2958 0.5155 0.186 Uiso 1 1 calc R . .
H56B H 0.2217 0.2520 0.5176 0.186 Uiso 1 1 calc R . .
H56C H 0.1136 0.1924 0.4842 0.186 Uiso 1 1 calc R . .
N14 N 0.4730(15) 0.2937(13) 0.0944(14) 0.108(6) Uani 1 1 d U . .
C57 C 0.4109(16) 0.2884(11) 0.0248(13) 0.081(6) Uani 1 1 d . . .
C58 C 0.3255(18) 0.2759(16) -0.0597(16) 0.115(8) Uani 1 1 d U . .
H58A H 0.2707 0.2286 -0.0692 0.172 Uiso 1 1 calc R . .
H58B H 0.3369 0.2610 -0.1093 0.172 Uiso 1 1 calc R . .
H58C H 0.3105 0.3294 -0.0583 0.172 Uiso 1 1 calc R . .
N15 N 0.6369(13) 0.5636(14) 0.3471(14) 0.095(6) Uani 1 1 d . . .
C59 C 0.6193(14) 0.5532(13) 0.2778(16) 0.065(5) Uani 1 1 d . . .
C60 C 0.5820(17) 0.5240(13) 0.1771(15) 0.103(8) Uani 1 1 d . . .
H60A H 0.6011 0.4750 0.1629 0.154 Uiso 1 1 calc R . .
H60B H 0.6098 0.5721 0.1608 0.154 Uiso 1 1 calc R . .
H60C H 0.5111 0.5062 0.1426 0.154 Uiso 1 1 calc R . .
N16 N 0.7947(15) 0.8043(14) 0.3014(14) 0.109(6) Uani 1 1 d U . .
C61 C 0.7736(19) 0.8524(14) 0.3372(13) 0.096(8) Uani 1 1 d . . .
C62 C 0.7334(16) 0.9031(13) 0.3803(14) 0.089(6) Uani 1 1 d . . .
H62A H 0.6638 0.8719 0.3523 0.133 Uiso 1 1 calc R . .
H62B H 0.7435 0.9603 0.3714 0.133 Uiso 1 1 calc R . .
H62C H 0.7668 0.9101 0.4452 0.133 Uiso 1 1 calc R . .
O9 O 0.996(2) 0.9298(19) 0.1869(18) 0.109(6) Uani 0.50 1 d PDU C .
C63 C 0.965(3) 0.942(2) 0.250(3) 0.109(6) Uani 0.50 1 d PDU . .
H63A H 0.8930 0.9230 0.2128 0.130 Uiso 0.50 1 calc PR B 1
H63B H 0.9793 0.8993 0.2825 0.130 Uiso 0.50 1 calc PR B 1
C64 C 0.992(6) 1.018(4) 0.317(4) 0.109(6) Uani 0.25 1 d PDU C 1
H64A H 0.9628 1.0052 0.3532 0.163 Uiso 0.25 1 calc PR C 1
H64B H 0.9702 1.0611 0.2890 0.163 Uiso 0.25 1 calc PR C 1
H64C H 1.0631 1.0414 0.3569 0.163 Uiso 0.25 1 calc PR C 1
C64' C 1.026(5) 1.000(5) 0.340(3) 0.109(6) Uani 0.25 1 d PDU C 2
H64D H 1.0841 1.0394 0.3461 0.163 Uiso 0.25 1 calc PR C 2
H64E H 1.0458 0.9665 0.3827 0.163 Uiso 0.25 1 calc PR C 2
H64F H 0.9912 1.0338 0.3547 0.163 Uiso 0.25 1 calc PR C 2
C65 C 0.949(2) 0.864(3) 0.103(2) 0.109(6) Uani 0.50 1 d PDU . .
H65A H 0.8998 0.8188 0.1052 0.130 Uiso 0.50 1 calc PR C 1
H65B H 0.9117 0.8896 0.0577 0.130 Uiso 0.50 1 calc PR C 1
C66 C 0.985(5) 0.817(5) 0.062(4) 0.109(6) Uani 0.25 1 d PDU C 1
H66A H 1.0232 0.7885 0.1027 0.163 Uiso 0.25 1 calc PR C 1
H66B H 1.0266 0.8559 0.0478 0.163 Uiso 0.25 1 calc PR C 1
H66C H 0.9309 0.7724 0.0055 0.163 Uiso 0.25 1 calc PR C 1
C66' C 0.977(6) 0.847(5) 0.041(4) 0.109(6) Uani 0.25 1 d PDU C 2
H66D H 1.0275 0.8991 0.0515 0.163 Uiso 0.25 1 calc PR C 2
H66E H 0.9206 0.8308 -0.0205 0.163 Uiso 0.25 1 calc PR C 2
H66F H 1.0020 0.7993 0.0476 0.163 Uiso 0.25 1 calc PR C 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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C5 Ir1 C18 86.9(4) . .
C5 Ir1 N3 96.6(4) . .
C18 Ir1 N3 80.0(4) . .
C5 Ir1 N1 78.8(4) . .
C18 Ir1 N1 95.5(4) . .
N3 Ir1 N1 173.8(4) . .
C5 Ir1 N6 174.7(4) . .
C18 Ir1 N6 98.3(4) . .
N3 Ir1 N6 84.0(4) . .
N1 Ir1 N6 100.9(4) . .
C5 Ir1 N5 98.5(4) . .
C18 Ir1 N5 173.4(4) . .
N3 Ir1 N5 95.7(4) . .
N1 Ir1 N5 89.2(3) . .
N6 Ir1 N5 76.2(4) . .
N11 Ir2 C41 91.6(4) . .
N11 Ir2 N9 169.7(4) . .
C41 Ir2 N9 79.8(4) . .
N11 Ir2 C50 80.8(5) . .
C41 Ir2 C50 87.6(4) . .
N9 Ir2 C50 93.0(4) . .
N11 Ir2 N7 93.5(4) . .
C41 Ir2 N7 97.2(4) . .
N9 Ir2 N7 93.3(4) . .
C50 Ir2 N7 172.7(4) . .
N11 Ir2 N8 94.1(4) . .
C41 Ir2 N8 171.4(4) . .
N9 Ir2 N8 95.1(4) . .
C50 Ir2 N8 99.7(4) . .
N7 Ir2 N8 76.1(4) . .
N2 N1 C1 108.8(10) . .
N2 N1 Ir1 116.9(7) . .
C1 N1 Ir1 134.1(9) . .
N1 N2 C3 108.6(10) . .
N1 N2 C4 117.1(9) . .
C3 N2 C4 134.1(11) . .
C10 N3 N4 105.7(9) . .
C10 N3 Ir1 137.3(9) . .
N4 N3 Ir1 116.6(7) . .
C12 N4 N3 109.6(10) . .
C12 N4 C13 135.3(10) . .
N3 N4 C13 114.5(9) . .
C19 N5 C23 121.0(10) . .
C19 N5 Ir1 125.7(9) . .
C23 N5 Ir1 113.3(7) . .
C24 N6 C25 119.1(10) . .
C24 N6 Ir1 116.2(8) . .
C25 N6 Ir1 123.4(7) . .
C36 N7 C32 117.2(10) . .
C36 N7 Ir2 126.1(9) . .
C32 N7 Ir2 116.6(7) . .
C31 N8 C28 123.1(10) . .
C31 N8 Ir2 113.8(8) . .
C28 N8 Ir2 122.5(7) . .
C37 N9 N10 106.9(9) . .
C37 N9 Ir2 136.0(8) . .
N10 N9 Ir2 116.0(7) . .
C39 N10 N9 110.6(9) . .
C39 N10 C40 134.7(11) . .
N9 N10 C40 114.7(9) . .
C46 N11 N12 106.2(11) . .
C46 N11 Ir2 137.5(10) . .
N12 N11 Ir2 115.8(8) . .
C48 N12 N11 107.8(12) . .
C48 N12 C49 137.4(13) . .
N11 N12 C49 114.6(9) . .
N1 C1 C2 105.5(11) . .
N1 C1 H1 127.3 . .
C2 C1 H1 127.3 . .
C3 C2 C1 106.5(11) . .
C3 C2 H2 126.7 . .
C1 C2 H2 126.7 . .
C2 C3 N2 110.5(13) . .
C2 C3 H3 124.8 . .
N2 C3 H3 124.8 . .
C9 C4 N2 128.6(10) . .
C9 C4 C5 122.5(10) . .
N2 C4 C5 108.9(10) . .
C6 C5 C4 112.8(11) . .
C6 C5 Ir1 129.1(9) . .
C4 C5 Ir1 118.0(8) . .
C7 C6 C5 123.6(11) . .
C7 C6 H6 118.2 . .
C5 C6 H6 118.2 . .
C6 C7 C8 120.7(11) . .
C6 C7 Cl1 119.6(9) . .
C8 C7 Cl1 119.7(10) . .
C7 C8 C9 118.5(12) . .
C7 C8 H8 120.8 . .
C9 C8 H8 120.8 . .
C4 C9 C8 121.8(10) . .
C4 C9 Cl2 123.3(9) . .
C8 C9 Cl2 114.9(9) . .
N3 C10 C11 110.7(13) . .
N3 C10 H10 124.7 . .
C11 C10 H10 124.7 . .
C10 C11 C12 106.7(12) . .
C10 C11 H11 126.6 . .
C12 C11 H11 126.6 . .
N4 C12 C11 107.3(11) . .
N4 C12 H12 126.4 . .
C11 C12 H12 126.4 . .
C14 C13 C18 122.2(11) . .
C14 C13 N4 124.2(11) . .
C18 C13 N4 113.6(10) . .
C13 C14 C15 119.5(12) . .
C13 C14 Cl4 123.7(11) . .
C15 C14 Cl4 116.8(10) . .
C16 C15 C14 118.7(12) . .
C16 C15 H15 120.6 . .
C14 C15 H15 120.6 . .
C17 C16 C15 121.2(12) . .
C17 C16 Cl3 120.8(10) . .
C15 C16 Cl3 118.0(10) . .
C16 C17 C18 121.6(11) . .
C16 C17 H17 119.2 . .
C18 C17 H17 119.2 . .
C17 C18 C13 116.4(10) . .
C17 C18 Ir1 128.4(8) . .
C13 C18 Ir1 115.2(8) . .
N5 C19 C20 121.0(14) . .
N5 C19 H19 119.5 . .
C20 C19 H19 119.5 . .
C21 C20 C19 119.5(14) . .
C21 C20 H20 120.3 . .
C19 C20 H20 120.3 . .
C22 C21 C20 118.4(12) . .
C22 C21 H21 120.8 . .
C20 C21 H21 120.8 . .
C21 C22 C23 120.2(14) . .
C21 C22 H22 119.9 . .
C23 C22 H22 119.9 . .
N5 C23 C22 119.7(12) . .
N5 C23 C24 116.1(10) . .
C22 C23 C24 124.1(12) . .
N6 C24 C23 117.6(11) . .
N6 C24 H24 121.2 . .
C23 C24 H24 121.2 . .
C30 C25 C26 121.6(11) . .
C30 C25 N6 119.4(10) . .
C26 C25 N6 118.9(10) . .
C27 C26 C25 118.3(11) . .
C27 C26 H26 120.8 . .
C25 C26 H26 120.8 . .
C26 C27 C28 122.6(11) . .
C26 C27 H27 118.7 . .
C28 C27 H27 118.7 . .
N8 C28 C27 122.3(10) . .
N8 C28 C29 121.3(11) . .
C27 C28 C29 116.4(11) . .
C30 C29 C28 120.6(11) . .
C30 C29 H29 119.7 . .
C28 C29 H29 119.7 . .
C29 C30 C25 120.1(11) . .
C29 C30 H30 120.0 . .
C25 C30 H30 120.0 . .
N8 C31 C32 120.1(11) . .
N8 C31 H31 119.9 . .
C32 C31 H31 119.9 . .
C33 C32 N7 124.0(11) . .
C33 C32 C31 122.8(12) . .
N7 C32 C31 113.3(10) . .
C34 C33 C32 119.5(13) . .
C34 C33 H33 120.2 . .
C32 C33 H33 120.2 . .
C33 C34 C35 119.4(12) . .
C33 C34 H34 120.3 . .
C35 C34 H34 120.3 . .
C34 C35 C36 117.5(12) . .
C34 C35 H35 121.3 . .
C36 C35 H35 121.3 . .
N7 C36 C35 122.4(13) . .
N7 C36 H36 118.8 . .
C35 C36 H36 118.8 . .
N9 C37 C38 109.7(11) . .
N9 C37 H37 125.2 . .
C38 C37 H37 125.2 . .
C39 C38 C37 106.4(10) . .
C39 C38 H38 126.8 . .
C37 C38 H38 126.8 . .
N10 C39 C38 106.4(11) . .
N10 C39 H39 126.8 . .
C38 C39 H39 126.8 . .
C45 C40 N10 126.6(10) . .
C45 C40 C41 118.8(10) . .
N10 C40 C41 114.6(10) . .
C42 C41 C40 119.9(11) . .
C42 C41 Ir2 125.6(9) . .
C40 C41 Ir2 114.4(8) . .
C41 C42 C43 118.3(11) . .
C41 C42 H42 120.8 . .
C43 C42 H42 120.8 . .
C44 C43 C42 123.0(11) . .
C44 C43 Cl5 118.4(9) . .
C42 C43 Cl5 118.5(10) . .
C43 C44 C45 118.5(11) . .
C43 C44 H44 120.7 . .
C45 C44 H44 120.7 . .
C44 C45 C40 121.4(11) . .
C44 C45 Cl6 116.1(9) . .
C40 C45 Cl6 122.6(9) . .
N11 C46 C47 112.0(15) . .
N11 C46 H46 124.0 . .
C47 C46 H46 124.0 . .
C48 C47 C46 104.8(13) . .
C48 C47 H47 127.6 . .
C46 C47 H47 127.6 . .
C47 C48 N12 108.9(15) . .
C47 C48 H48 125.5 . .
N12 C48 H48 125.5 . .
C50 C49 C54 120.9(12) . .
C50 C49 N12 114.0(10) . .
C54 C49 N12 124.6(12) . .
C51 C50 C49 118.1(10) . .
C51 C50 Ir2 127.5(8) . .
C49 C50 Ir2 114.3(9) . .
C52 C51 C50 117.4(12) . .
C52 C51 H51 121.3 . .
C50 C51 H51 121.3 . .
C53 C52 C51 124.4(13) . .
C53 C52 Cl7 119.3(10) . .
C51 C52 Cl7 116.2(11) . .
C54 C53 C52 120.8(13) . .
C54 C53 H53 119.6 . .
C52 C53 H53 119.6 . .
C53 C54 C49 118.2(12) . .
C53 C54 Cl8 119.5(11) . .
C49 C54 Cl8 122.1(12) . .
O4 Cl9 O3 127.9(8) . .
O4 Cl9 O2 108.2(8) . .
O3 Cl9 O2 106.1(8) . .
O4 Cl9 O1 102.8(7) . .
O3 Cl9 O1 104.8(7) . .
O2 Cl9 O1 104.9(7) . .
O8' Cl10 O6' 115.9(13) . .
O8' Cl10 O5 107.2(10) . .
O6' Cl10 O5 103.0(11) . .
O8' Cl10 O7' 108.2(13) . .
O6' Cl10 O7' 114.9(13) . .
O5 Cl10 O7' 106.8(10) . .
O8' Cl10 O7 68.4(12) . .
O6' Cl10 O7 137.1(13) . .
O5 Cl10 O7 116.6(9) . .
O7' Cl10 O7 39.9(10) . .
O8' Cl10 O6 136.7(13) . .
O6' Cl10 O6 35.0(10) . .
O5 Cl10 O6 110.6(10) . .
O7' Cl10 O6 80.2(12) . .
O7 Cl10 O6 110.5(13) . .
O8' Cl10 O8 49.6(11) . .
O6' Cl10 O8 66.6(12) . .
O5 Cl10 O8 115.1(9) . .
O7' Cl10 O8 136.7(12) . .
O7 Cl10 O8 107.2(12) . .
O6 Cl10 O8 94.7(12) . .
N13 C55 C56 175(2) . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
N14 C57 C58 173(3) . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
N15 C59 C60 170(3) . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
N16 C61 C62 171(3) . .
C61 C62 H62A 109.5 . .
C61 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C61 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C65 O9 C63 129(3) . .
C64 C63 C64' 28(5) . .
C64 C63 O9 129(3) . .
C64' C63 O9 124(3) . .
C64 C63 H63A 105.1 . .
C64' C63 H63A 127.4 . .
O9 C63 H63A 105.1 . .
C64 C63 H63B 105.1 . .
C64' C63 H63B 81.2 . .
O9 C63 H63B 105.1 . .
H63A C63 H63B 105.9 . .
C63 C64 H64A 109.5 . .
C63 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C63 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C63 C64' H64D 109.5 . .
C63 C64' H64E 109.5 . .
H64D C64' H64E 109.5 . .
C63 C64' H64F 109.5 . .
H64D C64' H64F 109.5 . .
H64E C64' H64F 109.5 . .
C66' C65 C66 28(5) . .
C66' C65 O9 131(3) . .
C66 C65 O9 132(3) . .
C66' C65 H65A 122.3 . .
C66 C65 H65A 104.3 . .
O9 C65 H65A 104.3 . .
C66' C65 H65B 78.5 . .
C66 C65 H65B 104.3 . .
O9 C65 H65B 104.3 . .
H65A C65 H65B 105.6 . .
C65 C66 H66A 109.5 . .
C65 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C65 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C65 C66' H66D 109.5 . .
C65 C66' H66E 109.5 . .
H66D C66' H66E 109.5 . .
C65 C66' H66F 109.5 . .
H66D C66' H66F 109.5 . .
H66E C66' H66F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C5 1.969(13) .
Ir1 C18 1.996(11) .
Ir1 N3 2.006(9) .
Ir1 N1 2.028(9) .
Ir1 N6 2.135(9) .
Ir1 N5 2.145(9) .
Ir2 N11 1.990(10) .
Ir2 C41 2.007(11) .
Ir2 N9 2.009(9) .
Ir2 C50 2.015(11) .
Ir2 N7 2.127(9) .
Ir2 N8 2.175(9) .
Cl1 C7 1.740(12) .
Cl2 C9 1.746(11) .
Cl3 C16 1.735(13) .
Cl4 C14 1.737(13) .
Cl5 C43 1.769(12) .
Cl6 C45 1.744(12) .
Cl7 C52 1.760(15) .
Cl8 C54 1.715(14) .
N1 N2 1.318(13) .
N1 C1 1.359(14) .
N2 C3 1.352(14) .
N2 C4 1.456(14) .
N3 C10 1.334(15) .
N3 N4 1.369(13) .
N4 C12 1.349(15) .
N4 C13 1.436(15) .
N5 C19 1.329(15) .
N5 C23 1.349(15) .
N6 C24 1.257(14) .
N6 C25 1.440(13) .
N7 C36 1.319(15) .
N7 C32 1.349(15) .
N8 C31 1.281(14) .
N8 C28 1.395(14) .
N9 C37 1.331(13) .
N9 N10 1.373(13) .
N10 C39 1.361(14) .
N10 C40 1.407(13) .
N11 C46 1.302(16) .
N11 N12 1.390(15) .
N12 C48 1.363(17) .
N12 C49 1.440(16) .
C1 C2 1.436(18) .
C1 H1 0.9300 .
C2 C3 1.293(19) .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 C9 1.349(16) .
C4 C5 1.456(15) .
C5 C6 1.420(15) .
C6 C7 1.371(16) .
C6 H6 0.9300 .
C7 C8 1.378(16) .
C8 C9 1.383(16) .
C8 H8 0.9300 .
C10 C11 1.357(17) .
C10 H10 0.9300 .
C11 C12 1.36(2) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.368(16) .
C13 C18 1.422(15) .
C14 C15 1.408(19) .
C15 C16 1.387(18) .
C15 H15 0.9300 .
C16 C17 1.370(16) .
C17 C18 1.398(16) .
C17 H17 0.9300 .
C19 C20 1.395(18) .
C19 H19 0.9300 .
C20 C21 1.39(2) .
C20 H20 0.9300 .
C21 C22 1.37(2) .
C21 H21 0.9300 .
C22 C23 1.404(17) .
C22 H22 0.9300 .
C23 C24 1.460(16) .
C24 H24 0.9300 .
C25 C30 1.362(16) .
C25 C26 1.370(16) .
C26 C27 1.356(15) .
C26 H26 0.9300 .
C27 C28 1.398(16) .
C27 H27 0.9300 .
C28 C29 1.414(15) .
C29 C30 1.355(15) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C32 1.472(16) .
C31 H31 0.9300 .
C32 C33 1.347(17) .
C33 C34 1.346(17) .
C33 H33 0.9300 .
C34 C35 1.392(19) .
C34 H34 0.9300 .
C35 C36 1.412(17) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 C38 1.405(16) .
C37 H37 0.9300 .
C38 C39 1.391(18) .
C38 H38 0.9300 .
C39 H39 0.9300 .
C40 C45 1.397(16) .
C40 C41 1.418(15) .
C41 C42 1.378(16) .
C42 C43 1.405(18) .
C42 H42 0.9300 .
C43 C44 1.354(17) .
C44 C45 1.376(16) .
C44 H44 0.9300 .
C46 C47 1.39(2) .
C46 H46 0.9300 .
C47 C48 1.36(2) .
C47 H47 0.9300 .
C48 H48 0.9300 .
C49 C50 1.419(16) .
C49 C54 1.423(18) .
C50 C51 1.408(16) .
C51 C52 1.362(17) .
C51 H51 0.9300 .
C52 C53 1.362(19) .
C53 C54 1.33(2) .
C53 H53 0.9300 .
Cl9 O4 1.356(11) .
Cl9 O3 1.376(12) .
Cl9 O2 1.431(13) .
Cl9 O1 1.449(12) .
Cl10 O8' 1.32(2) .
Cl10 O6' 1.36(2) .
Cl10 O5 1.436(11) .
Cl10 O7' 1.44(2) .
Cl10 O7 1.47(2) .
Cl10 O6 1.47(2) .
Cl10 O8 1.55(2) .
N13 C55 1.14(2) .
C55 C56 1.31(3) .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
N14 C57 1.12(2) .
C57 C58 1.41(3) .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
N15 C59 1.06(2) .
C59 C60 1.49(3) .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
N16 C61 1.13(3) .
C61 C62 1.47(3) .
C62 H62A 0.9600 .
C62 H62B 0.9600 .
C62 H62C 0.9600 .
O9 C65 1.387(18) .
O9 C63 1.404(19) .
C63 C64 1.37(2) .
C63 C64' 1.39(2) .
C63 H63A 0.9700 .
C63 H63B 0.9700 .
C64 H64A 0.9600 .
C64 H64B 0.9600 .
C64 H64C 0.9600 .
C64' H64D 0.9600 .
C64' H64E 0.9600 .
C64' H64F 0.9600 .
C65 C66' 1.35(2) .
C65 C66 1.36(2) .
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C66 H66A 0.9600 .
C66 H66B 0.9600 .
C66 H66C 0.9600 .
C66' H66D 0.9600 .
C66' H66E 0.9600 .
C66' H66F 0.9600 .
