#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/52/2015216.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2015216
loop_
_publ_author_name
'Chen, Lian-Qing'
'Yang, Chu-Luo'
'Qin, Jin-Gui'
_publ_section_title
;
Di-μ-chloro-bis{bis[2,5-bis(4-methoxyphenyl)-1,3,4-oxadiazole-
κ²C₂,N]iridium(III)] dichloromethane disolvate
;
_journal_coeditor_code           SQ1229
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              m513
_journal_page_last               m515
_journal_paper_doi               10.1107/S0108270105031951
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ir2 (C16 H13 N2 O3)4 Cl2] , 2C H2 Cl2'
_chemical_formula_moiety         'C64 H52 Cl2 Ir2 N8 O12 , 2C H2 Cl2'
_chemical_formula_sum            'C66 H56 Cl6 Ir2 N8 O12'
_chemical_formula_weight         1750.29
_chemical_name_systematic
;
Di-μ-chloro-bis{bis[2,5-bis(4-methoxyphenyl)-1,3,4-oxadiazole-
κ²C₂,N]iridium(III)] dichloromethane disolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.423(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5352(10)
_cell_length_b                   23.390(2)
_cell_length_c                   25.239(2)
_cell_measurement_reflns_used    3335
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      20.42
_cell_measurement_theta_min      2.24
_cell_volume                     6736.2(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Please provide reference)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            17436
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    4.252
_exptl_absorpt_correction_T_max  0.712
_exptl_absorpt_correction_T_min  0.321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.844
_refine_diff_density_min         -0.685
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         6526
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0562P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                4696
_reflns_number_total             6526
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sq1229.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        6736.4(10)
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2015216
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ir1 0.5000 0.440885(16) 0.7500 0.03954(14) Uani d S 1 . . Ir
Ir2 0.5000 0.282376(15) 0.7500 0.03824(14) Uani d S 1 . . Ir
N1 0.2310(6) 0.4305(3) 0.6952(3) 0.0528(18) Uani d . 1 A . N
N2 0.3471(5) 0.4505(2) 0.6986(3) 0.0450(15) Uani d . 1 A . N
N3 0.3321(5) 0.2738(2) 0.7119(2) 0.0424(15) Uani d . 1 . . N
N4 0.2632(6) 0.2967(2) 0.6674(2) 0.0477(16) Uani d . 1 . . N
C1 -0.3612(15) 0.4824(10) 0.5404(8) 0.118(8) Uani d PD 0.623(9) A 1 C
H1A -0.3539 0.5221 0.5497 0.177 Uiso calc PR 0.623(9) A 1 H
H1B -0.4424 0.4730 0.5304 0.177 Uiso calc PR 0.623(9) A 1 H
H1C -0.3196 0.4748 0.5109 0.177 Uiso calc PR 0.623(9) A 1 H
O1 -0.3120(8) 0.4479(5) 0.5861(5) 0.088(3) Uani d PD 0.623(9) A 1 O
C2 -0.1849(11) 0.4574(5) 0.5937(6) 0.107(4) Uani d DU 1 . . C
C3 -0.1489(10) 0.4281(5) 0.6398(6) 0.102(4) Uani d U 1 A . C
H3 -0.2022 0.4082 0.6571 0.122 Uiso calc R 1 . . H
C4 -0.0285(8) 0.4288(4) 0.6608(5) 0.082(3) Uani d U 1 . . C
H4 -0.0021 0.4086 0.6919 0.099 Uiso calc R 1 A . H
C5 0.0495(8) 0.4589(3) 0.6359(4) 0.068(3) Uani d . 1 A . C
C6 0.0079(9) 0.4891(4) 0.5891(5) 0.109(4) Uani d . 1 . . C
H6 0.0600 0.5103 0.5721 0.131 Uiso calc R 1 A . H
C7 -0.1126(11) 0.4878(5) 0.5673(6) 0.113(4) Uani d U 1 A . C
H7 -0.1406 0.5073 0.5359 0.136 Uiso calc R 1 . . H
C8 0.1732(7) 0.4605(3) 0.6575(4) 0.060(2) Uani d . 1 . . C
C9 0.3505(7) 0.4907(3) 0.6630(3) 0.051(2) Uani d . 1 . . C
C10 0.4566(7) 0.5216(3) 0.6621(3) 0.051(2) Uani d . 1 A . C
C11 0.4737(8) 0.5665(4) 0.6277(4) 0.069(3) Uani d . 1 . . C
H11 0.4129 0.5778 0.6014 0.083 Uiso calc R 1 A . H
C12 0.5804(8) 0.5940(4) 0.6325(4) 0.075(3) Uani d . 1 A . C
H12 0.5919 0.6249 0.6106 0.090 Uiso calc R 1 . . H
C13 0.6702(8) 0.5744(4) 0.6709(4) 0.064(2) Uani d . 1 . . C
C14 0.6545(7) 0.5300(3) 0.7052(3) 0.055(2) Uani d . 1 A . C
H14 0.7165 0.5182 0.7306 0.066 Uiso calc R 1 . . H
C15 0.5458(6) 0.5027(3) 0.7018(3) 0.0411(17) Uani d . 1 . . C
C16 0.8720(8) 0.5816(4) 0.7069(4) 0.080(3) Uani d . 1 . . C
H16A 0.8556 0.5828 0.7431 0.121 Uiso calc R 1 A . H
H16B 0.9394 0.6047 0.7039 0.121 Uiso calc R 1 . . H
H16C 0.8871 0.5428 0.6975 0.121 Uiso calc R 1 . . H
C17 -0.2700(10) 0.3374(5) 0.4850(4) 0.106(4) Uani d . 1 . . C
H17A -0.2333 0.3744 0.4881 0.158 Uiso calc R 1 . . H
H17B -0.3502 0.3414 0.4687 0.158 Uiso calc R 1 . . H
H17C -0.2294 0.3131 0.4632 0.158 Uiso calc R 1 . . H
C18 -0.1552(8) 0.3047(4) 0.5659(4) 0.062(2) Uani d . 1 . . C
C19 -0.0522(8) 0.3220(4) 0.5501(3) 0.063(2) Uani d . 1 . . C
H19 -0.0521 0.3403 0.5174 0.075 Uiso calc R 1 . . H
C20 0.0509(8) 0.3120(4) 0.5835(4) 0.063(2) Uani d . 1 . . C
H20 0.1211 0.3243 0.5734 0.076 Uiso calc R 1 . . H
C21 0.0526(7) 0.2841(3) 0.6316(3) 0.053(2) Uani d . 1 . . C
C22 -0.0545(7) 0.2663(4) 0.6452(4) 0.067(3) Uani d . 1 . . C
H22 -0.0552 0.2461 0.6768 0.081 Uiso calc R 1 . . H
C23 -0.1585(8) 0.2776(4) 0.6135(4) 0.074(3) Uani d . 1 . . C
H23 -0.2294 0.2671 0.6241 0.089 Uiso calc R 1 . . H
C24 0.1623(7) 0.2745(3) 0.6675(3) 0.050(2) Uani d . 1 . . C
C25 0.2693(6) 0.2382(3) 0.7347(3) 0.0437(18) Uani d . 1 . . C
C26 0.3900(9) 0.1461(4) 0.5615(4) 0.072(3) Uani d . 1 . . C
H26A 0.3419 0.1341 0.5874 0.108 Uiso calc R 1 . . H
H26B 0.3673 0.1258 0.5285 0.108 Uiso calc R 1 . . H
H26C 0.3801 0.1864 0.5552 0.108 Uiso calc R 1 . . H
C27 0.5620(8) 0.1602(3) 0.6275(3) 0.051(2) Uani d . 1 . . C
C28 0.5031(7) 0.1995(3) 0.6561(3) 0.0452(18) Uani d . 1 . . C
H28 0.4256 0.2093 0.6439 0.054 Uiso calc R 1 . . H
C29 0.5622(6) 0.2242(3) 0.7033(3) 0.0395(17) Uani d . 1 . . C
C30 0.6809(6) 0.2081(3) 0.7187(3) 0.0441(18) Uani d . 1 . . C
C31 0.7352(7) 0.1677(3) 0.6902(3) 0.054(2) Uani d . 1 . . C
H31 0.8123 0.1571 0.7020 0.064 Uiso calc R 1 . . H
C32 0.6758(8) 0.1437(3) 0.6449(4) 0.060(2) Uani d . 1 . . C
H32 0.7118 0.1164 0.6260 0.072 Uiso calc R 1 . . H
C33 0.0881(14) 0.1582(7) 0.4344(5) 0.153(6) Uani d . 1 . . C
H33A 0.1220 0.1802 0.4079 0.183 Uiso calc R 1 . . H
H33B 0.0069 0.1505 0.4202 0.183 Uiso calc R 1 . . H
Cl1 0.0943(4) 0.19664(17) 0.49094(17) 0.1556(15) Uani d . 1 . . Cl
Cl2 0.1639(3) 0.09341(16) 0.44599(16) 0.1371(14) Uani d . 1 . . Cl
Cl3 0.43577(17) 0.36129(7) 0.80491(8) 0.0443(4) Uani d . 1 . . Cl
O2 0.2436(5) 0.4994(2) 0.6354(2) 0.0607(15) Uani d . 1 A . O
O3 0.7747(6) 0.6027(3) 0.6722(3) 0.0795(19) Uani d . 1 A . O
O4 -0.2657(6) 0.3134(3) 0.5356(3) 0.088(2) Uani d . 1 . . O
O5 0.1579(4) 0.2363(2) 0.7094(2) 0.0509(13) Uani d . 1 . . O
O6 0.5094(6) 0.1343(2) 0.5811(2) 0.0656(16) Uani d . 1 . . O
C1' -0.372(2) 0.4455(17) 0.5717(14) 0.118(8) Uani d PD 0.377(9) A 2 C
H1'1 -0.3495 0.4097 0.5888 0.177 Uiso calc PR 0.377(9) A 2 H
H1'2 -0.4401 0.4398 0.5452 0.177 Uiso calc PR 0.377(9) A 2 H
H1'3 -0.3907 0.4724 0.5980 0.177 Uiso calc PR 0.377(9) A 2 H
O1' -0.2778(13) 0.4673(9) 0.5463(7) 0.088(3) Uani d PD 0.377(9) A 2 O
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C15 Ir1 C15 . 2_656 88.0(4) ?
C15 Ir1 N2 . 2_656 91.5(3) ?
C15 Ir1 N2 2_656 2_656 79.4(3) ?
C15 Ir1 N2 . . 79.4(3) yes
C15 Ir1 N2 2_656 . 91.5(3) ?
N2 Ir1 N2 2_656 . 167.4(3) ?
C15 Ir1 Cl3 . . 176.4(2) yes
C15 Ir1 Cl3 2_656 . 94.3(2) ?
N2 Ir1 Cl3 2_656 . 91.60(17) ?
N2 Ir1 Cl3 . . 97.78(18) yes
C15 Ir1 Cl3 . 2_656 94.29(19) ?
C15 Ir1 Cl3 2_656 2_656 176.4(2) ?
N2 Ir1 Cl3 2_656 2_656 97.78(18) ?
N2 Ir1 Cl3 . 2_656 91.60(17) ?
Cl3 Ir1 Cl3 . 2_656 83.59(8) ?
C29 Ir2 C29 . 2_656 94.2(4) ?
C29 Ir2 N3 . 2_656 79.2(3) ?
C29 Ir2 N3 2_656 2_656 93.0(3) ?
C29 Ir2 N3 . . 93.0(3) yes
C29 Ir2 N3 2_656 . 79.2(3) ?
N3 Ir2 N3 2_656 . 168.7(3) ?
C29 Ir2 Cl3 . 2_656 90.86(19) ?
C29 Ir2 Cl3 2_656 2_656 174.55(19) ?
N3 Ir2 Cl3 2_656 2_656 89.77(16) ?
N3 Ir2 Cl3 . 2_656 98.62(17) ?
C29 Ir2 Cl3 . . 174.55(19) yes
C29 Ir2 Cl3 2_656 . 90.87(19) ?
N3 Ir2 Cl3 2_656 . 98.63(17) ?
N3 Ir2 Cl3 . . 89.77(16) yes
Cl3 Ir2 Cl3 2_656 . 84.09(8) ?
C8 N1 N2 . . 104.5(7) ?
C9 N2 N1 . . 108.7(6) ?
C9 N2 Ir1 . . 113.9(5) ?
N1 N2 Ir1 . . 136.7(5) ?
C25 N3 N4 . . 108.5(6) ?
C25 N3 Ir2 . . 114.1(5) ?
N4 N3 Ir2 . . 137.4(5) ?
C24 N4 N3 . . 104.8(6) ?
C1 O1 C2 . . 106.6(12) ?
C7 C2 C3 . . 123.8(13) ?
C7 C2 O1 . . 134.1(13) ?
C3 C2 O1 . . 102.0(12) ?
C7 C2 O1' . . 86.9(12) ?
C3 C2 O1' . . 148.2(14) ?
O1 C2 O1' . . 48.5(9) ?
C2 C3 C4 . . 118.3(13) ?
C2 C3 H3 . . 120.8 ?
C4 C3 H3 . . 120.8 ?
C5 C4 C3 . . 120.8(12) ?
C5 C4 H4 . . 119.6 ?
C3 C4 H4 . . 119.6 ?
C4 C5 C6 . . 118.7(9) ?
C4 C5 C8 . . 121.3(9) ?
C6 C5 C8 . . 120.0(10) ?
C5 C6 C7 . . 120.8(12) ?
C5 C6 H6 . . 119.6 ?
C7 C6 H6 . . 119.6 ?
C2 C7 C6 . . 117.5(13) ?
C2 C7 H7 . . 121.2 ?
C6 C7 H7 . . 121.2 ?
N1 C8 O2 . . 112.6(7) ?
N1 C8 C5 . . 129.6(9) ?
O2 C8 C5 . . 117.8(8) ?
N2 C9 O2 . . 110.4(7) ?
N2 C9 C10 . . 119.2(7) ?
O2 C9 C10 . . 130.0(7) ?
C11 C10 C15 . . 121.9(7) ?
C11 C10 C9 . . 126.2(7) ?
C15 C10 C9 . . 111.9(7) ?
C12 C11 C10 . . 120.1(8) ?
C12 C11 H11 . . 120.0 ?
C10 C11 H11 . . 120.0 ?
C11 C12 C13 . . 118.2(8) ?
C11 C12 H12 . . 120.9 ?
C13 C12 H12 . . 120.9 ?
O3 C13 C14 . . 123.1(8) ?
O3 C13 C12 . . 114.8(7) ?
C14 C13 C12 . . 122.2(8) ?
C13 C14 C15 . . 120.3(8) ?
C13 C14 H14 . . 119.9 ?
C15 C14 H14 . . 119.9 ?
C10 C15 C14 . . 117.3(7) ?
C10 C15 Ir1 . . 115.5(5) ?
C14 C15 Ir1 . . 127.2(5) ?
O3 C16 H16A . . 109.5 ?
O3 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
O3 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
O4 C17 H17A . . 109.5 ?
O4 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
O4 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C23 C18 C19 . . 122.2(9) ?
C23 C18 O4 . . 114.1(8) ?
C19 C18 O4 . . 123.7(8) ?
C18 C19 C20 . . 118.7(8) ?
C18 C19 H19 . . 120.6 ?
C20 C19 H19 . . 120.6 ?
C19 C20 C21 . . 121.4(8) ?
C19 C20 H20 . . 119.3 ?
C21 C20 H20 . . 119.3 ?
C20 C21 C22 . . 117.4(8) ?
C20 C21 C24 . . 121.2(8) ?
C22 C21 C24 . . 121.4(8) ?
C23 C22 C21 . . 122.2(9) ?
C23 C22 H22 . . 118.9 ?
C21 C22 H22 . . 118.9 ?
C18 C23 C22 . . 118.0(9) ?
C18 C23 H23 . . 121.0 ?
C22 C23 H23 . . 121.0 ?
N4 C24 O5 . . 113.5(7) ?
N4 C24 C21 . . 130.0(8) ?
O5 C24 C21 . . 116.4(7) ?
N3 C25 O5 . . 111.6(6) ?
N3 C25 C30 . 2_656 120.2(7) ?
O5 C25 C30 . 2_656 128.2(6) ?
O6 C26 H26A . . 109.5 ?
O6 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
O6 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C32 C27 O6 . . 115.3(7) ?
C32 C27 C28 . . 122.1(8) ?
O6 C27 C28 . . 122.6(8) ?
C27 C28 C29 . . 119.5(7) ?
C27 C28 H28 . . 120.2 ?
C29 C28 H28 . . 120.2 ?
C28 C29 C30 . . 116.9(6) ?
C28 C29 Ir2 . . 127.3(5) ?
C30 C29 Ir2 . . 115.7(5) ?
C31 C30 C25 . 2_656 127.5(7) ?
C31 C30 C29 . . 121.8(7) ?
C25 C30 C29 2_656 . 110.7(6) ?
C32 C31 C30 . . 120.3(8) ?
C32 C31 H31 . . 119.8 ?
C30 C31 H31 . . 119.8 ?
C31 C32 C27 . . 119.3(8) ?
C31 C32 H32 . . 120.4 ?
C27 C32 H32 . . 120.4 ?
Cl1 C33 Cl2 . . 111.3(7) ?
Cl1 C33 H33A . . 109.4 ?
Cl2 C33 H33A . . 109.4 ?
Cl1 C33 H33B . . 109.4 ?
Cl2 C33 H33B . . 109.4 ?
H33A C33 H33B . . 108.0 ?
Ir2 Cl3 Ir1 . . 96.16(6) yes
C9 O2 C8 . . 103.9(6) ?
C13 O3 C16 . . 117.4(6) ?
C17 O4 C18 . . 117.9(8) ?
C25 O5 C24 . . 101.6(6) ?
C27 O6 C26 . . 119.7(7) ?
O1' C1' H1'1 . . 109.5 ?
O1' C1' H1'2 . . 109.5 ?
H1'1 C1' H1'2 . . 109.5 ?
O1' C1' H1'3 . . 109.5 ?
H1'1 C1' H1'3 . . 109.5 ?
H1'2 C1' H1'3 . . 109.5 ?
C1' O1' C2 . . 95.2(17) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ir1 C15 . 2.010(7) yes
Ir1 C15 2_656 2.010(7) ?
Ir1 N2 2_656 2.043(6) ?
Ir1 N2 . 2.043(6) yes
Ir1 Cl3 . 2.4974(18) yes
Ir1 Cl3 2_656 2.4975(18) ?
Ir2 C29 . 2.001(7) yes
Ir2 C29 2_656 2.001(7) ?
Ir2 N3 2_656 2.042(6) ?
Ir2 N3 . 2.042(6) yes
Ir2 Cl3 2_656 2.4854(17) ?
Ir2 Cl3 . 2.4854(17) yes
N1 C8 . 1.286(10) ?
N1 N2 . 1.408(8) ?
N2 C9 . 1.307(9) ?
N3 C25 . 1.292(8) ?
N3 N4 . 1.385(8) ?
N4 C24 . 1.276(9) ?
C1 O1 . 1.453(16) ?
C1 H1A . 0.9600 ?
C1 H1B . 0.9600 ?
C1 H1C . 0.9600 ?
O1 C2 . 1.468(14) ?
C2 C7 . 1.344(17) ?
C2 C3 . 1.363(16) ?
C2 O1' . 1.501(17) ?
C3 C4 . 1.411(14) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.365(13) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.399(14) ?
C5 C8 . 1.452(11) ?
C6 C7 . 1.419(14) ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
C8 O2 . 1.389(10) ?
C9 O2 . 1.340(8) ?
C9 C10 . 1.425(10) ?
C10 C11 . 1.395(11) ?
C10 C15 . 1.397(10) ?
C11 C12 . 1.379(12) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.390(12) ?
C12 H12 . 0.9300 ?
C13 O3 . 1.371(10) ?
C13 C14 . 1.379(11) ?
C14 C15 . 1.399(10) ?
C14 H14 . 0.9300 ?
C16 O3 . 1.410(10) ?
C16 H16A . 0.9600 ?
C16 H16B . 0.9600 ?
C16 H16C . 0.9600 ?
C17 O4 . 1.389(11) ?
C17 H17A . 0.9600 ?
C17 H17B . 0.9600 ?
C17 H17C . 0.9600 ?
C18 C23 . 1.364(12) ?
C18 C19 . 1.369(11) ?
C18 O4 . 1.403(10) ?
C19 C20 . 1.374(11) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.377(11) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.392(11) ?
C21 C24 . 1.461(11) ?
C22 C23 . 1.366(12) ?
C22 H22 . 0.9300 ?
C23 H23 . 0.9300 ?
C24 O5 . 1.389(9) ?
C25 O5 . 1.350(8) ?
C25 C30 2_656 1.418(10) ?
C26 O6 . 1.421(11) ?
C26 H26A . 0.9600 ?
C26 H26B . 0.9600 ?
C26 H26C . 0.9600 ?
C27 C32 . 1.377(12) ?
C27 O6 . 1.379(9) ?
C27 C28 . 1.404(10) ?
C28 C29 . 1.406(10) ?
C28 H28 . 0.9300 ?
C29 C30 . 1.419(9) ?
C30 C31 . 1.391(10) ?
C30 C25 2_656 1.418(10) ?
C31 C32 . 1.364(11) ?
C31 H31 . 0.9300 ?
C32 H32 . 0.9300 ?
C33 Cl1 . 1.679(14) ?
C33 Cl2 . 1.753(13) ?
C33 H33A . 0.9700 ?
C33 H33B . 0.9700 ?
C1' O1' . 1.44(2) ?
C1' H1'1 . 0.9600 ?
C1' H1'2 . 0.9600 ?
C1' H1'3 . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C33 H33A N4 7_556 0.97 2.53 3.456(16) 160
C26 H26A O3 3_445 0.96 2.49 3.419(12) 163
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C8 N1 N2 C9 . . 0.0(8)
C8 N1 N2 Ir1 . . 169.3(6)
C15 Ir1 N2 C9 . . -2.4(5)
C15 Ir1 N2 C9 2_656 . 85.2(6)
Cl3 Ir1 N2 C9 . . 179.8(5)
Cl3 Ir1 N2 C9 2_656 . -96.5(5)
C15 Ir1 N2 N1 . . -171.3(7)
C15 Ir1 N2 N1 2_656 . -83.7(7)
N2 Ir1 N2 N1 2_656 . -127.0(6)
Cl3 Ir1 N2 N1 . . 10.9(7)
Cl3 Ir1 N2 N1 2_656 . 94.6(6)
C29 Ir2 N3 C25 . . 94.7(5)
C29 Ir2 N3 C25 2_656 . 1.0(5)
Cl3 Ir2 N3 C25 2_656 . -173.9(5)
Cl3 Ir2 N3 C25 . . -90.0(5)
C29 Ir2 N3 N4 . . -86.6(7)
C29 Ir2 N3 N4 2_656 . 179.7(7)
N3 Ir2 N3 N4 2_656 . -132.9(6)
Cl3 Ir2 N3 N4 2_656 . 4.8(7)
Cl3 Ir2 N3 N4 . . 88.8(6)
C25 N3 N4 C24 . . 1.9(8)
Ir2 N3 N4 C24 . . -176.9(6)
C1 O1 C2 C7 . . -3(2)
C1 O1 C2 C3 . . 174.4(13)
C1 O1 C2 O1' . . -19.0(15)
C7 C2 C3 C4 . . -1.1(19)
O1 C2 C3 C4 . . -178.5(9)
O1' C2 C3 C4 . . 162(2)
C2 C3 C4 C5 . . 1.1(16)
C3 C4 C5 C6 . . 0.0(14)
C3 C4 C5 C8 . . 179.2(9)
C4 C5 C6 C7 . . -1.0(15)
C8 C5 C6 C7 . . 179.7(9)
C3 C2 C7 C6 . . 0(2)
O1 C2 C7 C6 . . 176.4(12)
O1' C2 C7 C6 . . -171.3(13)
C5 C6 C7 C2 . . 1.0(17)
N2 N1 C8 O2 . . 0.1(9)
N2 N1 C8 C5 . . 179.7(8)
C4 C5 C8 N1 . . 11.0(14)
C6 C5 C8 N1 . . -169.8(9)
C4 C5 C8 O2 . . -169.4(8)
C6 C5 C8 O2 . . 9.8(12)
N1 N2 C9 O2 . . -0.1(8)
Ir1 N2 C9 O2 . . -172.0(5)
N1 N2 C9 C10 . . 173.9(6)
Ir1 N2 C9 C10 . . 2.0(9)
N2 C9 C10 C11 . . -178.4(8)
O2 C9 C10 C11 . . -5.7(14)
N2 C9 C10 C15 . . 0.2(11)
O2 C9 C10 C15 . . 172.8(7)
C15 C10 C11 C12 . . -0.7(14)
C9 C10 C11 C12 . . 177.7(9)
C10 C11 C12 C13 . . 2.4(15)
C11 C12 C13 O3 . . 178.0(9)
C11 C12 C13 C14 . . -2.3(15)
O3 C13 C14 C15 . . -179.8(8)
C12 C13 C14 C15 . . 0.5(14)
C11 C10 C15 C14 . . -1.1(12)
C9 C10 C15 C14 . . -179.7(7)
C11 C10 C15 Ir1 . . 176.4(7)
C9 C10 C15 Ir1 . . -2.3(9)
C13 C14 C15 C10 . . 1.2(12)
C13 C14 C15 Ir1 . . -175.9(6)
C15 Ir1 C15 C10 2_656 . -89.4(6)
N2 Ir1 C15 C10 2_656 . -168.7(6)
N2 Ir1 C15 C10 . . 2.5(5)
C15 Ir1 C15 C14 2_656 . 87.8(7)
N2 Ir1 C15 C14 2_656 . 8.4(7)
N2 Ir1 C15 C14 . . 179.7(7)
C23 C18 C19 C20 . . -0.3(14)
O4 C18 C19 C20 . . 178.9(8)
C18 C19 C20 C21 . . 1.2(13)
C19 C20 C21 C22 . . 0.1(13)
C19 C20 C21 C24 . . -178.9(8)
C20 C21 C22 C23 . . -2.5(14)
C24 C21 C22 C23 . . 176.5(8)
C19 C18 C23 C22 . . -1.9(15)
O4 C18 C23 C22 . . 178.7(8)
C21 C22 C23 C18 . . 3.4(15)
N3 N4 C24 O5 . . -1.1(8)
N3 N4 C24 C21 . . 177.2(8)
C20 C21 C24 N4 . . 14.4(13)
C22 C21 C24 N4 . . -164.6(9)
C20 C21 C24 O5 . . -167.4(7)
C22 C21 C24 O5 . . 13.6(11)
N4 N3 C25 O5 . . -2.1(8)
Ir2 N3 C25 O5 . . 177.0(4)
N4 N3 C25 C30 . 2_656 179.4(6)
Ir2 N3 C25 C30 . 2_656 -1.5(9)
C32 C27 C28 C29 . . 1.6(11)
O6 C27 C28 C29 . . 179.8(6)
C27 C28 C29 C30 . . 1.3(10)
C27 C28 C29 Ir2 . . 178.3(5)
C29 Ir2 C29 C28 2_656 . 90.3(6)
N3 Ir2 C29 C28 2_656 . -177.4(6)
N3 Ir2 C29 C28 . . 10.9(6)
C29 Ir2 C29 C30 2_656 . -92.6(5)
N3 Ir2 C29 C30 2_656 . -0.3(5)
N3 Ir2 C29 C30 . . -172.1(5)
C28 C29 C30 C31 . . -3.2(10)
Ir2 C29 C30 C31 . . 179.4(6)
C28 C29 C30 C25 . 2_656 177.1(6)
Ir2 C29 C30 C25 . 2_656 -0.3(8)
C25 C30 C31 C32 2_656 . -178.0(8)
C29 C30 C31 C32 . . 2.3(11)
C30 C31 C32 C27 . . 0.6(12)
O6 C27 C32 C31 . . 179.1(7)
C28 C27 C32 C31 . . -2.5(12)
N3 Ir2 Cl3 Ir1 2_656 . 88.86(17)
N3 Ir2 Cl3 Ir1 . . -98.70(17)
Cl3 Ir2 Cl3 Ir1 2_656 . 0.0
N2 Ir1 Cl3 Ir2 2_656 . -97.65(18)
N2 Ir1 Cl3 Ir2 . . 90.75(17)
Cl3 Ir1 Cl3 Ir2 2_656 . 0.0
N2 C9 O2 C8 . . 0.1(8)
C10 C9 O2 C8 . . -173.0(8)
N1 C8 O2 C9 . . -0.1(9)
C5 C8 O2 C9 . . -179.8(7)
C14 C13 O3 C16 . . 5.8(13)
C12 C13 O3 C16 . . -174.5(9)
C23 C18 O4 C17 . . -175.9(9)
C19 C18 O4 C17 . . 4.7(14)
N3 C25 O5 C24 . . 1.3(8)
C30 C25 O5 C24 2_656 . 179.7(7)
N4 C24 O5 C25 . . -0.1(8)
C21 C24 O5 C25 . . -178.6(6)
C32 C27 O6 C26 . . 176.6(7)
C28 C27 O6 C26 . . -1.8(11)
C7 C2 O1' C1' . . -170(2)
C3 C2 O1' C1' . . 24(3)
O1 C2 O1' C1' . . -2(2)
