#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:13:09 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179885 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/81/7018144.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_7018144
loop_
_publ_author_name
'Ho, Mei-Lin'
'Chen, Yi-An'
'Chen, Tsai-Chen'
'Chang, Pei-Jen'
'Yu, Yi-Ping'
'Cheng, Kum-Yi'
'Shih, Chien-Hung'
'Lee, Gene-Hsiang'
'Sheu, Hwo-Shuenn'
_publ_section_title
;
 Synthesis, structure and oxygen-sensing properties of
 Iridium(iii)-containing coordination polymers with different cations.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2592
_journal_page_last               2600
_journal_paper_doi               10.1039/c2dt11473a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C77 H77 Cd Ir2 N11 O19'
_chemical_formula_weight         1957.30
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.5645(4)
_cell_length_b                   36.3936(8)
_cell_length_c                   12.8741(3)
_cell_measurement_reflns_used    33336
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.12
_cell_volume                     7761.0(3)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω 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  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33336
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    3.770
_exptl_absorpt_correction_T_max  0.592
_exptl_absorpt_correction_T_min  0.399
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3880
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.466
_refine_diff_density_min         -1.580
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         8995
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0875P)²+9.8531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1526
_reflns_number_gt                6111
_reflns_number_total             8995
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt11473a.txt
_cod_data_source_block           ic14534
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_sg_symbol_H-M      Pnma
_cod_database_code               7018144
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.258226(14) 0.400582(7) 0.76243(2) 0.03079(11) Uani 1 1 d . . .
Cd Cd 0.51894(4) 0.2500 1.24041(4) 0.03759(19) Uani 1 2 d S . .
O1 O 0.4612(3) 0.29283(14) 1.1330(4) 0.0514(13) Uani 1 1 d . A 1
O2 O 0.5658(6) 0.3189(3) 1.0591(9) 0.056(3) Uani 0.50 1 d P A 1
O2' O 0.5613(6) 0.2920(4) 1.0113(10) 0.075(4) Uani 0.50 1 d P A 2
O3 O 0.0786(3) 0.29217(15) 1.1544(4) 0.0584(14) Uani 1 1 d . . .
O4 O -0.0266(6) 0.2928(3) 1.0378(10) 0.050(3) Uani 0.50 1 d P B 1
O4' O -0.0308(6) 0.3150(4) 1.0810(11) 0.065(4) Uani 0.50 1 d P B 2
O5 O 0.6327(3) 0.2500 1.1317(5) 0.0552(19) Uani 1 2 d S A .
O6 O 0.3990(3) 0.2500 1.3367(5) 0.0477(17) Uani 1 2 d S A .
N2 N 0.2614(3) 0.35951(14) 0.6567(4) 0.0329(12) Uani 1 1 d . C .
N3 N 0.3404(3) 0.37138(16) 0.8565(4) 0.0436(14) Uani 1 1 d . C .
N4 N 0.1818(3) 0.37228(15) 0.8683(4) 0.0373(13) Uani 1 1 d . C .
N1 N 0.1698(8) 0.4249(4) 0.6755(10) 0.036(3) Uiso 0.50 1 d P C 1
C1 C 0.2518(8) 0.4515(4) 0.8392(11) 0.028(3) Uiso 0.50 1 d P C 1
C2 C 0.2971(9) 0.4606(4) 0.9193(12) 0.050(3) Uiso 0.50 1 d P C 1
H2 H 0.3367 0.4438 0.9434 0.060 Uiso 0.50 1 calc PR C 1
C3 C 0.2887(12) 0.4944(5) 0.9699(15) 0.071(4) Uiso 0.50 1 d P C 1
H3 H 0.3224 0.5004 1.0271 0.085 Uiso 0.50 1 calc PR C 1
C4 C 0.2317(11) 0.5185(6) 0.9364(17) 0.075(4) Uiso 0.50 1 d P C 1
H4 H 0.2258 0.5418 0.9692 0.090 Uiso 0.50 1 calc PR C 1
C5 C 0.1822(10) 0.5088(5) 0.8538(14) 0.062(3) Uiso 0.50 1 d P C 1
H5 H 0.1431 0.5258 0.8292 0.075 Uiso 0.50 1 calc PR C 1
C6 C 0.1888(9) 0.4752(4) 0.8073(13) 0.047(3) Uiso 0.50 1 d P C 1
C7 C 0.1416(9) 0.4608(4) 0.7161(11) 0.039(2) Uiso 0.50 1 d P C 1
C8 C 0.0740(10) 0.4796(5) 0.6792(14) 0.049(3) Uiso 0.50 1 d P C 1
H8 H 0.0556 0.5016 0.7109 0.059 Uiso 0.50 1 calc PR C 1
C9 C 0.0365(11) 0.4650(5) 0.5975(13) 0.051(3) Uiso 0.50 1 d P C 1
H9 H -0.0107 0.4769 0.5721 0.062 Uiso 0.50 1 calc PR C 1
C10 C 0.0631(9) 0.4329(4) 0.5466(13) 0.047(3) Uiso 0.50 1 d P C 1
H10 H 0.0381 0.4254 0.4837 0.056 Uiso 0.50 1 calc PR C 1
C11 C 0.1296(9) 0.4110(4) 0.5906(12) 0.034(2) Uiso 0.50 1 d P C 1
H11 H 0.1444 0.3880 0.5613 0.041 Uiso 0.50 1 calc PR C 1
C1' C 0.1706(9) 0.4316(4) 0.7002(11) 0.028(3) Uiso 0.50 1 d P C 2
N1' N 0.2535(7) 0.4421(3) 0.8648(10) 0.036(3) Uiso 0.50 1 d P C 2
C2' C 0.3020(9) 0.4427(4) 0.9559(12) 0.050(3) Uiso 0.50 1 d P C 2
H2' H 0.3375 0.4231 0.9730 0.060 Uiso 0.50 1 calc PR C 2
C3' C 0.2944(11) 0.4736(5) 1.0183(15) 0.071(4) Uiso 0.50 1 d P C 2
H3' H 0.3271 0.4762 1.0785 0.085 Uiso 0.50 1 calc PR C 2
C4' C 0.2410(11) 0.4999(5) 0.9934(16) 0.075(4) Uiso 0.50 1 d P C 2
H4' H 0.2377 0.5209 1.0371 0.090 Uiso 0.50 1 calc PR C 2
C5' C 0.1911(10) 0.4983(5) 0.9093(14) 0.062(3) Uiso 0.50 1 d P C 2
H5' H 0.1531 0.5171 0.8935 0.075 Uiso 0.50 1 calc PR C 2
C6' C 0.2004(9) 0.4669(4) 0.8481(12) 0.047(3) Uiso 0.50 1 d P C 2
C7' C 0.1495(10) 0.4619(4) 0.7522(11) 0.039(2) Uiso 0.50 1 d P C 2
C8' C 0.0870(10) 0.4848(5) 0.7211(13) 0.049(3) Uiso 0.50 1 d P C 2
H8' H 0.0735 0.5061 0.7603 0.059 Uiso 0.50 1 calc PR C 2
C9' C 0.0455(11) 0.4762(5) 0.6329(15) 0.051(3) Uiso 0.50 1 d P C 2
H9' H 0.0041 0.4926 0.6115 0.062 Uiso 0.50 1 calc PR C 2
C10' C 0.0586(10) 0.4464(5) 0.5743(13) 0.047(3) Uiso 0.50 1 d P C 2
H10' H 0.0256 0.4406 0.5162 0.056 Uiso 0.50 1 calc PR C 2
C11' C 0.1256(8) 0.4237(4) 0.6047(12) 0.034(2) Uiso 0.50 1 d P C 2
H11' H 0.1409 0.4034 0.5625 0.041 Uiso 0.50 1 calc PR C 2
C12 C 0.3390(4) 0.42198(17) 0.6656(5) 0.0379(16) Uani 1 1 d . C .
C13 C 0.3850(5) 0.4537(2) 0.6732(7) 0.063(2) Uani 1 1 d . . .
H13 H 0.3781 0.4693 0.7317 0.076 Uiso 1 1 calc R C .
C14 C 0.4425(5) 0.4636(2) 0.5956(9) 0.076(3) Uani 1 1 d . C .
H14 H 0.4739 0.4853 0.6039 0.092 Uiso 1 1 calc R . .
C15 C 0.4526(5) 0.4422(3) 0.5091(8) 0.077(3) Uani 1 1 d . . .
H15 H 0.4915 0.4489 0.4582 0.092 Uiso 1 1 calc R C .
C16 C 0.4071(4) 0.4109(2) 0.4952(6) 0.062(2) Uani 1 1 d . C .
H16 H 0.4122 0.3966 0.4339 0.074 Uiso 1 1 calc R . .
C17 C 0.3529(4) 0.40073(18) 0.5739(5) 0.0403(16) Uani 1 1 d . . .
C18 C 0.3079(4) 0.3657(2) 0.5701(6) 0.0445(17) Uani 1 1 d . C .
C19 C 0.3097(5) 0.3383(3) 0.4936(7) 0.073(3) Uani 1 1 d . . .
H19 H 0.3424 0.3421 0.4339 0.088 Uiso 1 1 calc R C .
C20 C 0.2686(5) 0.3079(3) 0.5009(9) 0.087(4) Uani 1 1 d . C .
H20 H 0.2698 0.2903 0.4463 0.105 Uiso 1 1 calc R . .
C21 C 0.2231(5) 0.3016(2) 0.5892(9) 0.083(3) Uani 1 1 d . . .
H21 H 0.1938 0.2793 0.5971 0.099 Uiso 1 1 calc R C .
C22 C 0.2212(4) 0.3278(2) 0.6645(7) 0.061(2) Uani 1 1 d . C .
H22 H 0.1899 0.3233 0.7251 0.073 Uiso 1 1 calc R . .
C23 C 0.4219(4) 0.3716(2) 0.8460(6) 0.061(2) Uani 1 1 d . . .
H23 H 0.4452 0.3862 0.7927 0.074 Uiso 1 1 calc R C .
C24 C 0.4725(4) 0.3514(3) 0.9097(6) 0.080(3) Uani 1 1 d . C .
H24 H 0.5293 0.3520 0.8990 0.096 Uiso 1 1 calc R . .
C25 C 0.4404(4) 0.3303(3) 0.9886(6) 0.076(3) Uani 1 1 d . . .
C26 C 0.3561(4) 0.3286(3) 0.9984(6) 0.070(3) Uani 1 1 d . C .
H26 H 0.3316 0.3132 1.0489 0.084 Uiso 1 1 calc R . .
C27 C 0.3088(4) 0.3504(2) 0.9315(5) 0.053(2) Uani 1 1 d . . .
C28 C 0.2194(4) 0.3504(2) 0.9388(6) 0.050(2) Uani 1 1 d . C .
C29 C 0.1764(4) 0.3288(2) 1.0087(6) 0.059(2) Uani 1 1 d . . .
H29 H 0.2039 0.3132 1.0562 0.071 Uiso 1 1 calc R C .
C30 C 0.0922(4) 0.3303(2) 1.0076(6) 0.067(3) Uani 1 1 d . B .
C31 C 0.0548(4) 0.3527(2) 0.9343(6) 0.055(2) Uani 1 1 d . . .
H31 H -0.0025 0.3535 0.9300 0.065 Uiso 1 1 calc R C .
C32 C 0.1008(4) 0.3735(2) 0.8683(5) 0.0459(18) Uani 1 1 d . C .
H32 H 0.0743 0.3895 0.8209 0.055 Uiso 1 1 calc R . .
C33 C 0.4920(4) 0.3075(4) 1.0577(8) 0.092(4) Uani 1 1 d . A .
C34 C 0.0428(4) 0.3064(3) 1.0798(7) 0.076(3) Uani 1 1 d . . .
O7 O 0.1238(6) 0.2378(2) 0.7847(7) 0.063(3) Uiso 0.50 1 d PD . 1
N5 N -0.0128(5) 0.2500 0.7789(8) 0.056(2) Uiso 1 2 d SD . 1
C35 C 0.0605(7) 0.2500 0.8197(11) 0.080(4) Uiso 1 2 d SD . 1
H35A H 0.0655 0.2621 0.8856 0.096 Uiso 0.50 1 d PR . 1
C36 C -0.0768(9) 0.2309(4) 0.8282(12) 0.073(5) Uiso 0.50 1 d PD . 1
H36A H -0.0585 0.2169 0.8869 0.110 Uiso 0.50 1 d PR . 1
H36B H -0.1138 0.2500 0.8511 0.110 Uiso 1 2 d SR . 1
H36C H -0.1034 0.2148 0.7799 0.110 Uiso 0.50 1 d PR . 1
C37 C -0.0342(13) 0.2707(6) 0.6945(15) 0.121(8) Uiso 0.50 1 d PD . 1
H37A H 0.0165 0.2802 0.6702 0.182 Uiso 0.50 1 d PR . 1
H37B H -0.0588 0.2562 0.6409 0.182 Uiso 0.50 1 d PR . 1
H37C H -0.0692 0.2908 0.7121 0.182 Uiso 0.50 1 d PR . 1
O8 O 0.5258(8) 0.4437(4) 1.2521(7) 0.165(5) Uiso 1 1 d D . .
N6 N 0.6435(11) 0.4185(4) 1.2369(11) 0.200(7) Uiso 1 1 d D . .
C38 C 0.5618(12) 0.4136(5) 1.2386(12) 0.200 Uiso 1 1 d D . .
H38A H 0.5356 0.3905 1.2308 0.240 Uiso 1 1 calc R . .
C39 C 0.6641(10) 0.4318(4) 1.3343(12) 0.200 Uiso 1 1 d D . .
H39A H 0.6316 0.4536 1.3500 0.300 Uiso 1 1 calc R . .
H39B H 0.7215 0.4383 1.3352 0.300 Uiso 1 1 calc R . .
H39C H 0.6536 0.4128 1.3866 0.300 Uiso 1 1 calc R . .
C40 C 0.6876(12) 0.3846(5) 1.2210(13) 0.200 Uiso 1 1 d D . .
H40A H 0.6666 0.3720 1.1594 0.300 Uiso 1 1 calc R . .
H40B H 0.6810 0.3688 1.2819 0.300 Uiso 1 1 calc R . .
H40C H 0.7450 0.3901 1.2109 0.300 Uiso 1 1 calc R . .
O9 O 0.2943(8) 0.2500 1.0932(11) 0.162(5) Uiso 1 2 d S . .
H9A H 0.2661 0.2500 1.1439 0.244 Uiso 1 2 d SR . .
H9B H 0.2704 0.2500 1.0389 0.244 Uiso 1 2 d SR . .
O10 O 0.2682(6) 0.2380(3) 0.8790(10) 0.090(4) Uiso 0.50 1 d P . 1
H10A H 0.2755 0.2500 0.8276 0.135 Uiso 1 2 d SR . 1
H10B H 0.2395 0.2213 0.8514 0.135 Uiso 0.50 1 d PR . 1
O11 O 0.8634(8) 0.3428(3) 1.2574(7) 0.200(5) Uiso 1 1 d . . .
H11A H 0.9089 0.3549 1.2417 0.300 Uiso 1 1 d R . .
H11B H 0.8283 0.3586 1.2844 0.300 Uiso 1 1 d R . .
O12 O 0.8932(7) 0.4117(3) 1.3564(10) 0.217(5) Uiso 1 1 d . . .
H12A H 0.8751 0.4330 1.3385 0.325 Uiso 1 1 d R . .
H12B H 0.9040 0.4048 1.2928 0.325 Uiso 1 1 d R . .
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'
Cd Cd -0.8075 1.2024 '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
C12 Ir C1' 90.9(5) . .
C12 Ir N1' 98.2(4) . .
C1' Ir N1' 79.1(6) . .
C12 Ir N2 81.3(2) . .
C1' Ir N2 99.5(4) . .
N1' Ir N2 178.6(4) . .
C12 Ir N1 88.3(4) . .
C1' Ir N1 11.3(5) . .
N1' Ir N1 90.3(5) . .
N2 Ir N1 88.3(4) . .
C12 Ir C1 89.1(4) . .
C1' Ir C1 69.9(6) . .
N1' Ir C1 13.0(5) . .
N2 Ir C1 165.7(4) . .
N1 Ir C1 80.8(5) . .
C12 Ir N3 97.1(2) . .
C1' Ir N3 168.5(4) . .
N1' Ir N3 91.6(4) . .
N2 Ir N3 89.8(2) . .
N1 Ir N3 174.0(4) . .
C1 Ir N3 101.9(4) . .
C12 Ir N4 173.0(2) . .
C1' Ir N4 95.6(5) . .
N1' Ir N4 85.4(4) . .
N2 Ir N4 95.1(2) . .
N1 Ir N4 97.7(4) . .
C1 Ir N4 95.5(4) . .
N3 Ir N4 76.83(19) . .
O3 Cd O3 84.9(3) 6_658 4_557
O3 Cd O1 94.7(2) 6_658 .
O3 Cd O1 178.89(16) 4_557 .
O3 Cd O1 178.89(16) 6_658 7_565
O3 Cd O1 94.7(2) 4_557 7_565
O1 Cd O1 85.7(3) . 7_565
O3 Cd O6 93.05(16) 6_658 .
O3 Cd O6 93.05(16) 4_557 .
O1 Cd O6 88.01(16) . .
O1 Cd O6 88.01(16) 7_565 .
O3 Cd O5 90.35(16) 6_658 .
O3 Cd O5 90.35(16) 4_557 .
O1 Cd O5 88.61(16) . .
O1 Cd O5 88.61(16) 7_565 .
O6 Cd O5 175.4(2) . .
C33 O1 Cd 127.1(5) . .
C34 O3 Cd 122.3(5) . 6_558
C22 N2 C18 118.8(6) . .
C22 N2 Ir 125.1(5) . .
C18 N2 Ir 116.1(4) . .
C27 N3 C23 117.6(6) . .
C27 N3 Ir 116.8(4) . .
C23 N3 Ir 125.6(5) . .
C32 N4 C28 118.5(5) . .
C32 N4 Ir 125.4(4) . .
C28 N4 Ir 116.1(4) . .
C11 N1 C7 116.8(13) . .
C11 N1 Ir 128.5(10) . .
C7 N1 Ir 114.5(9) . .
C2 C1 C6 119.5(15) . .
C2 C1 Ir 124.2(11) . .
C6 C1 Ir 116.0(10) . .
C1 C2 C3 122.0(16) . .
C4 C3 C2 119.3(19) . .
C3 C4 C5 119(2) . .
C6 C5 C4 121.0(17) . .
C5 C6 C1 118.6(15) . .
C5 C6 C7 127.7(14) . .
C1 C6 C7 113.4(13) . .
C8 C7 N1 124.4(14) . .
C8 C7 C6 120.7(15) . .
N1 C7 C6 114.8(13) . .
C9 C8 C7 116.6(16) . .
C8 C9 C10 123.4(17) . .
C9 C10 C11 120.3(14) . .
N1 C11 C10 117.9(13) . .
C7' C1' C11' 116.7(14) . .
C7' C1' Ir 116.9(11) . .
C11' C1' Ir 126.3(10) . .
C6' N1' C2' 121.2(14) . .
C6' N1' Ir 116.6(11) . .
C2' N1' Ir 122.1(10) . .
C3' C2' N1' 116.0(14) . .
C4' C3' C2' 119.9(18) . .
C3' C4' C5' 124.1(19) . .
C4' C5' C6' 114.5(17) . .
N1' C6' C5' 124.0(15) . .
N1' C6' C7' 115.9(14) . .
C5' C6' C7' 120.0(15) . .
C1' C7' C8' 123.1(15) . .
C1' C7' C6' 111.4(14) . .
C8' C7' C6' 125.5(15) . .
C9' C8' C7' 118.5(15) . .
C10' C9' C8' 125.1(18) . .
C9' C10' C11' 115.9(15) . .
C10' C11' C1' 120.4(13) . .
C13 C12 C17 114.9(7) . .
C13 C12 Ir 130.7(6) . .
C17 C12 Ir 114.5(4) . .
C12 C13 C14 121.8(8) . .
C15 C14 C13 120.5(8) . .
C14 C15 C16 120.6(8) . .
C15 C16 C17 118.4(8) . .
C16 C17 C12 123.8(7) . .
C16 C17 C18 121.8(7) . .
C12 C17 C18 114.4(6) . .
N2 C18 C19 117.8(7) . .
N2 C18 C17 113.4(6) . .
C19 C18 C17 128.8(7) . .
C20 C19 C18 122.9(9) . .
C19 C20 C21 119.1(8) . .
C22 C21 C20 118.8(8) . .
N2 C22 C21 122.7(8) . .
N3 C23 C24 122.8(6) . .
C25 C24 C23 119.8(6) . .
C24 C25 C26 118.3(7) . .
C24 C25 C33 122.0(6) . .
C26 C25 C33 119.6(7) . .
C25 C26 C27 118.3(7) . .
N3 C27 C26 123.0(6) . .
N3 C27 C28 115.7(6) . .
C26 C27 C28 121.2(6) . .
N4 C28 C29 122.0(6) . .
N4 C28 C27 114.6(5) . .
C29 C28 C27 123.3(6) . .
C28 C29 C30 118.8(7) . .
C31 C30 C29 118.3(7) . .
C31 C30 C34 120.8(6) . .
C29 C30 C34 120.7(7) . .
C32 C31 C30 119.8(6) . .
N4 C32 C31 122.5(6) . .
O1 C33 O2 121.7(9) . .
O1 C33 O2' 120.0(10) . .
O2 C33 O2' 50.6(7) . .
O1 C33 C25 118.7(7) . .
O2 C33 C25 112.0(9) . .
O2' C33 C25 115.9(8) . .
O3 C34 O4' 123.8(9) . .
O3 C34 O4 124.0(9) . .
O4' C34 O4 43.9(7) . .
O3 C34 C30 117.2(6) . .
O4' C34 C30 112.7(8) . .
O4 C34 C30 114.9(8) . .
O7 O7 C35 68.8(5) 7_565 .
C35 N5 C37 123.5(11) . .
C35 N5 C37 123.5(11) . 7_565
C37 N5 C37 67(2) . 7_565
C35 N5 C36 120.6(10) . .
C37 N5 C36 115.6(13) . .
C37 N5 C36 83.7(12) 7_565 .
C35 N5 C36 120.6(10) . 7_565
C37 N5 C36 83.7(11) . 7_565
C37 N5 C36 115.6(13) 7_565 7_565
C36 N5 C36 58.9(13) . 7_565
O7 C35 O7 42.4(9) 7_565 .
O7 C35 N5 129.8(12) 7_565 .
O7 C35 N5 129.8(12) . .
C36 C36 N5 60.6(6) 7_565 .
C36 C36 C37 91.8(7) 7_565 7_565
N5 C36 C37 47.0(7) . 7_565
N5 C37 C37 56.6(10) . 7_565
N5 C37 C36 49.2(8) . 7_565
C37 C37 C36 88.2(7) 7_565 7_565
C38 N6 C39 105.9(14) . .
C38 N6 C40 112.9(16) . .
C39 N6 C40 107.5(14) . .
O8 C38 N6 110.8(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir C12 1.988(6) .
Ir C1' 2.006(15) .
Ir N1' 2.007(13) .
Ir N2 2.022(5) .
Ir N1 2.045(14) .
Ir C1 2.102(15) .
Ir N3 2.109(5) .
Ir N4 2.126(5) .
Cd O3 2.273(5) 6_658
Cd O3 2.273(5) 4_557
Cd O1 2.293(5) .
Cd O1 2.293(5) 7_565
Cd O6 2.341(6) .
Cd O5 2.348(6) .
O1 C33 1.219(9) .
O2 C33 1.291(12) .
O2' C33 1.413(15) .
O3 C34 1.241(8) .
O3 Cd 2.273(5) 6_558
O4 C34 1.364(14) .
O4' C34 1.260(12) .
N2 C22 1.338(8) .
N2 C18 1.373(8) .
N3 C27 1.339(8) .
N3 C23 1.356(7) .
N4 C32 1.344(7) .
N4 C28 1.358(8) .
N1 C11 1.375(19) .
N1 C7 1.48(2) .
C1 C2 1.32(2) .
C1 C6 1.42(2) .
C2 C3 1.40(2) .
C3 C4 1.36(3) .
C4 C5 1.39(3) .
C5 C6 1.37(2) .
C6 C7 1.50(2) .
C7 C8 1.40(2) .
C8 C9 1.33(2) .
C9 C10 1.41(2) .
C10 C11 1.47(2) .
C1' C7' 1.34(2) .
C1' C11' 1.47(2) .
N1' C6' 1.279(19) .
N1' C2' 1.421(19) .
C2' C3' 1.39(2) .
C3' C4' 1.34(2) .
C4' C5' 1.36(2) .
C5' C6' 1.40(2) .
C6' C7' 1.51(2) .
C7' C8' 1.39(2) .
C8' C9' 1.36(2) .
C9' C10' 1.34(2) .
C10' C11' 1.44(2) .
C12 C13 1.388(9) .
C12 C17 1.429(9) .
C13 C14 1.426(11) .
C14 C15 1.371(12) .
C15 C16 1.376(11) .
C16 C17 1.404(9) .
C17 C18 1.478(9) .
C18 C19 1.401(10) .
C19 C20 1.302(12) .
C20 C21 1.384(14) .
C21 C22 1.360(11) .
C23 C24 1.385(10) .
C24 C25 1.380(10) .
C25 C26 1.403(9) .
C25 C33 1.486(11) .
C26 C27 1.407(9) .
C27 C28 1.485(8) .
C28 C29 1.392(9) .
C29 C30 1.397(8) .
C30 C31 1.393(9) .
C30 C34 1.513(10) .
C31 C32 1.370(9) .
O7 O7 0.886(18) 7_565
O7 C35 1.225(12) .
N5 C35 1.323(13) .
N5 C37 1.370(16) .
N5 C37 1.370(16) 7_565
N5 C36 1.418(13) .
N5 C36 1.418(13) 7_565
C35 O7 1.225(12) 7_565
C36 C36 1.39(3) 7_565
C36 C37 1.86(2) 7_565
C37 C37 1.51(4) 7_565
C37 C36 1.86(2) 7_565
O8 C38 1.262(12) .
N6 C38 1.365(14) .
N6 C39 1.387(12) .
N6 C40 1.448(13) .
O10 O10 0.88(2) 7_565
