#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:13:09 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179885 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/81/7018143.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_7018143
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 H75 Ir2 N11 O16 Zn'
_chemical_formula_weight         1860.25
_chemical_name_systematic
;
?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                   17.2485(2)
_cell_length_b                   12.9889(2)
_cell_length_c                   32.3990(4)
_cell_measurement_reflns_used    40352
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.26
_cell_volume                     7258.64(17)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            40352
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    4.063
_exptl_absorpt_correction_T_max  0.700
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3704
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.670
_refine_diff_density_min         -1.341
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.496(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     970
_refine_ls_number_reflns         16070
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0605P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                12344
_reflns_number_total             16070
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt11473a.txt
_cod_data_source_block           ic14237
_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      Pna2(1)
_cod_database_code               7018143
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'
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
Ir1 Ir 0.491804(17) 1.74127(2) 0.308581(9) 0.01708(8) Uani 1 1 d .
Ir2 Ir 0.522903(17) 0.75746(2) 0.592669(8) 0.01689(8) Uani 1 1 d .
Zn1 Zn 0.76447(6) 1.26376(6) 0.45037(3) 0.0179(2) Uani 1 1 d .
N1 N 0.4922(3) 1.6525(6) 0.2553(2) 0.0200(17) Uani 1 1 d .
N2 N 0.4868(3) 1.8459(5) 0.3555(2) 0.0144(15) Uani 1 1 d .
N3 N 0.5727(4) 1.6456(5) 0.3412(2) 0.0174(15) Uani 1 1 d .
N4 N 0.4199(4) 1.6264(5) 0.3360(2) 0.0186(15) Uani 1 1 d .
N5 N 0.5256(3) 0.6503(6) 0.5458(2) 0.0205(17) Uani 1 1 d .
N6 N 0.5172(4) 0.8456(5) 0.6447(2) 0.0191(16) Uani 1 1 d .
N7 N 0.6018(4) 0.8555(5) 0.5606(2) 0.0177(15) Uani 1 1 d .
N8 N 0.4480(4) 0.8639(5) 0.5631(2) 0.0194(15) Uani 1 1 d .
O1 O 0.6909(3) 1.3658(4) 0.42721(17) 0.0273(13) Uani 1 1 d .
O2 O 0.7897(3) 1.4265(5) 0.3895(2) 0.0396(17) Uani 1 1 d .
O3 O 0.3282(3) 1.3143(4) 0.41007(17) 0.0256(13) Uani 1 1 d .
O4 O 0.2186(3) 1.3859(5) 0.38793(19) 0.0362(16) Uani 1 1 d .
O5 O 0.7073(3) 1.1590(4) 0.48274(17) 0.0256(13) Uani 1 1 d .
O6 O 0.8116(4) 1.0614(5) 0.4920(2) 0.054(2) Uani 1 1 d .
O7 O 0.3451(3) 1.1595(4) 0.48116(17) 0.0268(13) Uani 1 1 d .
O8 O 0.2483(3) 1.1268(5) 0.5254(2) 0.0421(17) Uani 1 1 d .
C1 C 0.4064(5) 1.8141(6) 0.2765(2) 0.0213(18) Uani 1 1 d .
C2 C 0.3592(5) 1.8946(6) 0.2890(3) 0.0260(19) Uani 1 1 d .
H2 H 0.3707 1.9300 0.3139 0.031 Uiso 1 1 calc R
C3 C 0.2941(5) 1.9252(6) 0.2653(3) 0.034(2) Uani 1 1 d .
H3 H 0.2620 1.9797 0.2747 0.041 Uiso 1 1 calc R
C4 C 0.2772(5) 1.8758(6) 0.2285(3) 0.032(2) Uani 1 1 d .
H4 H 0.2339 1.8967 0.2125 0.039 Uiso 1 1 calc R
C5 C 0.3233(5) 1.7967(6) 0.2153(3) 0.032(2) Uani 1 1 d .
H5 H 0.3115 1.7628 0.1902 0.039 Uiso 1 1 calc R
C6 C 0.3879(5) 1.7649(5) 0.2384(3) 0.0247(18) Uani 1 1 d .
C7 C 0.4385(5) 1.6785(6) 0.2267(2) 0.0252(19) Uani 1 1 d .
C8 C 0.4362(5) 1.6260(6) 0.1895(3) 0.034(2) Uani 1 1 d .
H8 H 0.4003 1.6461 0.1687 0.040 Uiso 1 1 calc R
C9 C 0.4843(5) 1.5471(8) 0.1828(4) 0.037(3) Uani 1 1 d .
H9 H 0.4833 1.5120 0.1571 0.044 Uiso 1 1 calc R
C10 C 0.5364(5) 1.5157(7) 0.2136(3) 0.036(2) Uani 1 1 d .
H10 H 0.5687 1.4572 0.2100 0.044 Uiso 1 1 calc R
C11 C 0.5389(5) 1.5715(6) 0.2485(3) 0.027(2) Uani 1 1 d .
H11 H 0.5753 1.5530 0.2692 0.033 Uiso 1 1 calc R
C12 C 0.5685(4) 1.8455(6) 0.2878(3) 0.0216(19) Uani 1 1 d .
C13 C 0.6197(5) 1.8385(6) 0.2540(3) 0.0284(19) Uani 1 1 d .
H13 H 0.6181 1.7786 0.2371 0.034 Uiso 1 1 calc R
C14 C 0.6718(5) 1.9154(6) 0.2444(3) 0.031(2) Uani 1 1 d .
H14 H 0.7060 1.9071 0.2217 0.037 Uiso 1 1 calc R
C15 C 0.6747(5) 2.0055(6) 0.2680(3) 0.029(2) Uani 1 1 d .
H15 H 0.7091 2.0599 0.2610 0.034 Uiso 1 1 calc R
C16 C 0.6259(5) 2.0131(6) 0.3018(2) 0.0276(19) Uani 1 1 d .
H16 H 0.6272 2.0736 0.3183 0.033 Uiso 1 1 calc R
C17 C 0.5756(4) 1.9348(6) 0.3122(2) 0.0211(17) Uani 1 1 d .
C18 C 0.5265(4) 1.9345(6) 0.3496(2) 0.0209(18) Uani 1 1 d .
C19 C 0.5202(5) 2.0142(6) 0.3780(3) 0.029(2) Uani 1 1 d .
H19 H 0.5493 2.0755 0.3742 0.035 Uiso 1 1 calc R
C20 C 0.4713(5) 2.0051(8) 0.4122(3) 0.032(2) Uani 1 1 d .
H20 H 0.4641 2.0606 0.4309 0.038 Uiso 1 1 calc R
C21 C 0.4340(5) 1.9126(6) 0.4177(3) 0.0283(19) Uani 1 1 d .
H21 H 0.4025 1.9029 0.4414 0.034 Uiso 1 1 calc R
C22 C 0.4412(5) 1.8341(6) 0.3897(2) 0.0242(18) Uani 1 1 d .
H22 H 0.4144 1.7711 0.3941 0.029 Uiso 1 1 calc R
C23 C 0.6505(5) 1.6591(6) 0.3420(3) 0.026(2) Uani 1 1 d .
H23 H 0.6722 1.7178 0.3288 0.032 Uiso 1 1 calc R
C24 C 0.6988(5) 1.5905(6) 0.3613(2) 0.0244(19) Uani 1 1 d .
H24 H 0.7533 1.6011 0.3605 0.029 Uiso 1 1 calc R
C25 C 0.6684(5) 1.5051(6) 0.3820(2) 0.0211(19) Uani 1 1 d .
C26 C 0.5880(5) 1.4946(6) 0.3823(3) 0.0213(18) Uani 1 1 d .
H26 H 0.5645 1.4391 0.3968 0.026 Uiso 1 1 calc R
C27 C 0.5434(5) 1.5647(6) 0.3617(2) 0.0165(18) Uani 1 1 d .
C28 C 0.4558(5) 1.5552(6) 0.3585(3) 0.0176(18) Uani 1 1 d .
C29 C 0.4161(4) 1.4745(6) 0.3771(3) 0.0212(19) Uani 1 1 d .
H29 H 0.4427 1.4241 0.3929 0.025 Uiso 1 1 calc R
C30 C 0.3367(5) 1.4697(6) 0.3717(2) 0.0246(19) Uani 1 1 d .
C31 C 0.2999(5) 1.5437(6) 0.3488(3) 0.028(2) Uani 1 1 d .
H31 H 0.2454 1.5408 0.3448 0.034 Uiso 1 1 calc R
C32 C 0.3425(5) 1.6217(6) 0.3317(2) 0.025(2) Uani 1 1 d .
H32 H 0.3167 1.6739 0.3165 0.030 Uiso 1 1 calc R
C33 C 0.7226(5) 1.4258(6) 0.4014(3) 0.0246(19) Uani 1 1 d .
C34 C 0.2888(5) 1.3827(6) 0.3911(2) 0.0247(19) Uani 1 1 d .
C35 C 0.6024(4) 0.6612(6) 0.6160(3) 0.0212(18) Uani 1 1 d .
C36 C 0.6461(4) 0.6701(6) 0.6523(2) 0.0240(18) Uani 1 1 d .
H36 H 0.6387 0.7288 0.6693 0.029 Uiso 1 1 calc R
C37 C 0.6996(5) 0.5960(7) 0.6643(3) 0.038(2) Uani 1 1 d .
H37 H 0.7295 0.6062 0.6886 0.046 Uiso 1 1 calc R
C38 C 0.7096(5) 0.5069(6) 0.6410(3) 0.033(2) Uani 1 1 d .
H38 H 0.7449 0.4552 0.6498 0.039 Uiso 1 1 calc R
C39 C 0.6675(5) 0.4943(6) 0.6048(3) 0.032(2) Uani 1 1 d .
H39 H 0.6737 0.4337 0.5887 0.038 Uiso 1 1 calc R
C40 C 0.6157(4) 0.5718(5) 0.5921(3) 0.0228(17) Uani 1 1 d .
C41 C 0.5710(5) 0.5667(6) 0.5536(3) 0.0248(19) Uani 1 1 d .
C42 C 0.5737(5) 0.4866(6) 0.5254(3) 0.034(2) Uani 1 1 d .
H42 H 0.6064 0.4289 0.5300 0.041 Uiso 1 1 calc R
C43 C 0.5279(6) 0.4920(8) 0.4903(3) 0.038(3) Uani 1 1 d .
H43 H 0.5291 0.4377 0.4707 0.046 Uiso 1 1 calc R
C44 C 0.4803(5) 0.5763(7) 0.4838(3) 0.037(2) Uani 1 1 d .
H44 H 0.4480 0.5794 0.4601 0.044 Uiso 1 1 calc R
C45 C 0.4802(5) 0.6551(6) 0.5119(3) 0.0263(19) Uani 1 1 d .
H45 H 0.4480 0.7134 0.5076 0.032 Uiso 1 1 calc R
C46 C 0.4361(4) 0.6833(6) 0.6222(3) 0.0209(19) Uani 1 1 d .
C47 C 0.3927(4) 0.6006(6) 0.6097(3) 0.0262(19) Uani 1 1 d .
H47 H 0.4077 0.5649 0.5854 0.031 Uiso 1 1 calc R
C48 C 0.3270(5) 0.5665(7) 0.6313(3) 0.035(2) Uani 1 1 d .
H48 H 0.2991 0.5077 0.6223 0.043 Uiso 1 1 calc R
C49 C 0.3035(5) 0.6198(7) 0.6660(3) 0.034(2) Uani 1 1 d .
H49 H 0.2574 0.6003 0.6800 0.041 Uiso 1 1 calc R
C50 C 0.3469(5) 0.7012(6) 0.6802(3) 0.032(2) Uani 1 1 d .
H50 H 0.3320 0.7363 0.7047 0.038 Uiso 1 1 calc R
C51 C 0.4123(5) 0.7316(6) 0.6588(2) 0.0229(18) Uani 1 1 d .
C52 C 0.4614(5) 0.8178(6) 0.6724(2) 0.0241(18) Uani 1 1 d .
C53 C 0.4556(5) 0.8677(7) 0.7101(3) 0.037(2) Uani 1 1 d .
H53 H 0.4178 0.8463 0.7296 0.044 Uiso 1 1 calc R
C54 C 0.5055(6) 0.9496(10) 0.7194(4) 0.047(3) Uani 1 1 d .
H54 H 0.5010 0.9857 0.7448 0.057 Uiso 1 1 calc R
C55 C 0.5611(6) 0.9766(7) 0.6911(3) 0.042(2) Uani 1 1 d .
H55 H 0.5965 1.0307 0.6970 0.050 Uiso 1 1 calc R
C56 C 0.5653(5) 0.9241(6) 0.6536(3) 0.0254(19) Uani 1 1 d .
H56 H 0.6030 0.9443 0.6338 0.031 Uiso 1 1 calc R
C57 C 0.6803(4) 0.8471(6) 0.5591(2) 0.0210(18) Uani 1 1 d .
H57 H 0.7044 0.7914 0.5731 0.025 Uiso 1 1 calc R
C58 C 0.7263(4) 0.9161(6) 0.5382(3) 0.0247(19) Uani 1 1 d .
H58 H 0.7808 0.9062 0.5373 0.030 Uiso 1 1 calc R
C59 C 0.6936(5) 0.9999(6) 0.5183(3) 0.0254(19) Uani 1 1 d .
C60 C 0.6134(5) 1.0083(6) 0.5193(3) 0.0223(19) Uani 1 1 d .
H60 H 0.5887 1.0637 0.5054 0.027 Uiso 1 1 calc R
C61 C 0.5686(5) 0.9362(6) 0.5406(2) 0.0188(18) Uani 1 1 d .
C62 C 0.4837(4) 0.9423(7) 0.5426(3) 0.0172(19) Uani 1 1 d .
C63 C 0.4405(4) 1.0231(6) 0.5253(2) 0.0208(18) Uani 1 1 d .
H63 H 0.4660 1.0772 0.5110 0.025 Uiso 1 1 calc R
C64 C 0.3608(4) 1.0237(6) 0.5292(2) 0.0185(18) Uani 1 1 d .
C65 C 0.3265(4) 0.9441(6) 0.5498(3) 0.0247(19) Uani 1 1 d .
H65 H 0.2717 0.9428 0.5526 0.030 Uiso 1 1 calc R
C66 C 0.3699(5) 0.8659(6) 0.5667(3) 0.025(2) Uani 1 1 d .
H66 H 0.3445 0.8121 0.5812 0.031 Uiso 1 1 calc R
C67 C 0.7431(5) 1.0787(7) 0.4961(3) 0.027(2) Uani 1 1 d .
C68 C 0.3139(5) 1.1094(6) 0.5109(3) 0.0253(19) Uani 1 1 d .
O9 O 1.0449(6) 1.2988(9) 0.5844(3) 0.098(3) Uani 1 1 d .
N9 N 0.9263(6) 1.2544(6) 0.6075(3) 0.051(2) Uani 1 1 d .
C69 C 0.8002(6) 1.2776(7) 0.2905(3) 0.039(2) Uani 1 1 d .
H69 H 0.7826 1.3295 0.3089 0.046 Uiso 1 1 calc R
C70 C 0.9246(6) 1.2916(8) 0.3240(3) 0.048(3) Uani 1 1 d .
H70A H 0.8961 1.3425 0.3403 0.071 Uiso 1 1 calc R
H70B H 0.9672 1.3256 0.3093 0.071 Uiso 1 1 calc R
H70C H 0.9456 1.2384 0.3423 0.071 Uiso 1 1 calc R
C71 C 0.9054(6) 1.1683(7) 0.2667(3) 0.052(3) Uani 1 1 d .
H71A H 0.8716 1.1614 0.2426 0.077 Uiso 1 1 calc R
H71B H 0.9091 1.1020 0.2809 0.077 Uiso 1 1 calc R
H71C H 0.9572 1.1901 0.2578 0.077 Uiso 1 1 calc R
O10 O 0.7533(4) 1.2448(4) 0.2642(3) 0.050(2) Uani 1 1 d .
N10 N 0.8733(5) 1.2451(5) 0.2947(2) 0.038(2) Uani 1 1 d .
C72 C 0.9935(7) 1.3026(11) 0.6109(4) 0.073(4) Uani 1 1 d .
H72 H 1.0027 1.3424 0.6350 0.088 Uiso 1 1 calc R
C73 C 0.8698(9) 1.2598(12) 0.6398(4) 0.136(8) Uani 1 1 d .
H73A H 0.8688 1.1943 0.6548 0.205 Uiso 1 1 calc R
H73B H 0.8186 1.2732 0.6279 0.205 Uiso 1 1 calc R
H73C H 0.8835 1.3156 0.6589 0.205 Uiso 1 1 calc R
C74 C 0.9118(6) 1.1867(7) 0.5729(3) 0.053(3) Uani 1 1 d .
H74A H 0.9119 1.2268 0.5473 0.080 Uiso 1 1 calc R
H74B H 0.8613 1.1532 0.5764 0.080 Uiso 1 1 calc R
H74C H 0.9525 1.1341 0.5716 0.080 Uiso 1 1 calc R
O11 O 0.3341(5) 1.7352(7) 0.4626(4) 0.086(3) Uani 1 1 d .
N11 N 0.2054(5) 1.7269(7) 0.4486(3) 0.044(2) Uani 1 1 d .
C75 C 0.2794(8) 1.6911(8) 0.4482(3) 0.057(3) Uani 1 1 d .
H75 H 0.2885 1.6262 0.4355 0.069 Uiso 1 1 calc R
C76 C 0.1915(7) 1.8216(9) 0.4680(4) 0.078(4) Uani 1 1 d .
H76A H 0.1737 1.8095 0.4963 0.117 Uiso 1 1 calc R
H76B H 0.1517 1.8595 0.4527 0.117 Uiso 1 1 calc R
H76C H 0.2395 1.8620 0.4686 0.117 Uiso 1 1 calc R
C77 C 0.1414(8) 1.6685(13) 0.4337(4) 0.136(8) Uani 1 1 d .
H77A H 0.1359 1.6792 0.4039 0.203 Uiso 1 1 calc R
H77B H 0.0939 1.6907 0.4477 0.203 Uiso 1 1 calc R
H77C H 0.1504 1.5952 0.4392 0.203 Uiso 1 1 calc R
O12 O 0.4916(3) 1.2746(5) 0.4248(2) 0.0369(15) Uani 1 1 d .
H12A H 0.4392 1.2710 0.4246 0.055 Uiso 1 1 d R
H12B H 0.5073 1.2661 0.4511 0.055 Uiso 1 1 d R
O13 O 0.5607(4) 1.2424(4) 0.5002(2) 0.0387(16) Uani 1 1 d .
H13A H 0.6094 1.2413 0.5110 0.058 Uiso 1 1 d R
H13B H 0.5285 1.2416 0.5228 0.058 Uiso 1 1 d R
O14 O 0.5997(4) 1.2472(4) 0.3602(2) 0.0379(16) Uani 1 1 d .
H14A H 0.6408 1.2131 0.3698 0.057 Uiso 1 1 d R
H14B H 0.5652 1.2556 0.3804 0.057 Uiso 1 1 d R
O15 O 0.6208(4) 1.3673(5) 0.2877(2) 0.064(2) Uani 1 1 d .
H15A H 0.6402 1.3266 0.2670 0.097 Uiso 1 1 d R
H15B H 0.6151 1.3181 0.3079 0.097 Uiso 1 1 d R
O16 O 0.7093(5) 1.2138(6) 0.5881(3) 0.085(3) Uani 1 1 d D
H16A H 0.6715 1.2253 0.6072 0.127 Uiso 1 1 d RD
H16B H 0.7452 1.1731 0.6017 0.127 Uiso 1 1 d RD
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'
Zn Zn 0.2839 1.4301 '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 Ir1 C1 89.6(3) . .
C12 Ir1 N2 80.1(3) . .
C1 Ir1 N2 92.3(3) . .
C12 Ir1 N1 95.3(3) . .
C1 Ir1 N1 80.6(3) . .
N2 Ir1 N1 171.6(3) . .
C12 Ir1 N4 173.4(3) . .
C1 Ir1 N4 96.7(3) . .
N2 Ir1 N4 97.5(3) . .
N1 Ir1 N4 87.7(3) . .
C12 Ir1 N3 97.3(3) . .
C1 Ir1 N3 172.1(3) . .
N2 Ir1 N3 92.6(2) . .
N1 Ir1 N3 94.9(3) . .
N4 Ir1 N3 76.6(3) . .
C35 Ir2 C46 91.8(3) . .
C35 Ir2 N6 94.1(3) . .
C46 Ir2 N6 80.8(3) . .
C35 Ir2 N5 80.8(3) . .
C46 Ir2 N5 92.5(3) . .
N6 Ir2 N5 171.6(3) . .
C35 Ir2 N8 173.7(3) . .
C46 Ir2 N8 94.2(3) . .
N6 Ir2 N8 88.7(3) . .
N5 Ir2 N8 97.0(3) . .
C35 Ir2 N7 96.8(3) . .
C46 Ir2 N7 170.9(3) . .
N6 Ir2 N7 95.6(3) . .
N5 Ir2 N7 91.7(3) . .
N8 Ir2 N7 77.3(3) . .
O7 Zn1 O5 115.4(2) 3_575 .
O7 Zn1 O1 107.7(2) 3_575 .
O5 Zn1 O1 110.0(2) . .
O7 Zn1 O3 101.5(2) 3_575 3_575
O5 Zn1 O3 105.8(2) . 3_575
O1 Zn1 O3 116.5(2) . 3_575
C11 N1 C7 119.5(7) . .
C11 N1 Ir1 125.0(6) . .
C7 N1 Ir1 115.4(5) . .
C18 N2 C22 120.0(7) . .
C18 N2 Ir1 116.2(5) . .
C22 N2 Ir1 123.6(5) . .
C27 N3 C23 117.7(7) . .
C27 N3 Ir1 116.9(5) . .
C23 N3 Ir1 125.4(5) . .
C28 N4 C32 119.2(7) . .
C28 N4 Ir1 116.4(5) . .
C32 N4 Ir1 124.5(5) . .
C45 N5 C41 121.5(8) . .
C45 N5 Ir2 123.7(6) . .
C41 N5 Ir2 114.4(6) . .
C56 N6 C52 119.7(7) . .
C56 N6 Ir2 124.9(6) . .
C52 N6 Ir2 115.4(5) . .
C61 N7 C57 117.7(7) . .
C61 N7 Ir2 115.1(5) . .
C57 N7 Ir2 127.2(5) . .
C66 N8 C62 118.6(7) . .
C66 N8 Ir2 125.5(5) . .
C62 N8 Ir2 115.5(5) . .
C33 O1 Zn1 112.7(5) . .
C34 O3 Zn1 112.1(5) . 3_475
C67 O5 Zn1 119.7(5) . .
C68 O7 Zn1 109.8(5) . 3_475
C2 C1 C6 117.3(7) . .
C2 C1 Ir1 128.9(6) . .
C6 C1 Ir1 113.3(6) . .
C1 C2 C3 121.3(8) . .
C4 C3 C2 120.2(8) . .
C5 C4 C3 119.6(8) . .
C4 C5 C6 121.2(8) . .
C5 C6 C1 120.4(8) . .
C5 C6 C7 124.1(8) . .
C1 C6 C7 115.5(7) . .
N1 C7 C8 119.6(8) . .
N1 C7 C6 114.9(7) . .
C8 C7 C6 125.5(8) . .
C9 C8 C7 120.0(9) . .
C8 C9 C10 120.4(10) . .
C11 C10 C9 117.5(9) . .
C10 C11 N1 122.8(8) . .
C17 C12 C13 115.8(7) . .
C17 C12 Ir1 115.1(6) . .
C13 C12 Ir1 129.0(6) . .
C14 C13 C12 122.4(8) . .
C13 C14 C15 120.4(8) . .
C16 C15 C14 118.1(7) . .
C17 C16 C15 121.4(8) . .
C16 C17 C12 121.7(8) . .
C16 C17 C18 124.1(7) . .
C12 C17 C18 114.1(7) . .
N2 C18 C19 120.1(7) . .
N2 C18 C17 114.0(7) . .
C19 C18 C17 125.9(7) . .
C18 C19 C20 120.6(8) . .
C21 C20 C19 117.3(8) . .
C22 C21 C20 121.5(8) . .
N2 C22 C21 120.3(8) . .
N3 C23 C24 121.8(8) . .
C23 C24 C25 120.5(8) . .
C26 C25 C24 117.0(7) . .
C26 C25 C33 122.7(7) . .
C24 C25 C33 120.2(7) . .
C27 C26 C25 119.5(8) . .
N3 C27 C26 123.4(8) . .
N3 C27 C28 113.9(6) . .
C26 C27 C28 122.6(7) . .
N4 C28 C29 122.1(7) . .
N4 C28 C27 116.3(6) . .
C29 C28 C27 121.5(7) . .
C30 C29 C28 118.0(7) . .
C31 C30 C29 119.7(7) . .
C31 C30 C34 119.3(7) . .
C29 C30 C34 121.0(7) . .
C32 C31 C30 119.3(8) . .
N4 C32 C31 121.7(7) . .
O2 C33 O1 128.5(7) . .
O2 C33 C25 116.5(7) . .
O1 C33 C25 115.0(7) . .
O4 C34 O3 126.6(7) . .
O4 C34 C30 118.4(7) . .
O3 C34 C30 115.0(7) . .
C36 C35 C40 116.1(7) . .
C36 C35 Ir2 129.3(6) . .
C40 C35 Ir2 114.7(6) . .
C37 C36 C35 122.4(8) . .
C36 C37 C38 120.4(9) . .
C39 C38 C37 119.4(8) . .
C38 C39 C40 119.6(8) . .
C39 C40 C35 122.0(7) . .
C39 C40 C41 123.4(7) . .
C35 C40 C41 114.6(7) . .
N5 C41 C42 119.5(8) . .
N5 C41 C40 115.2(7) . .
C42 C41 C40 125.3(8) . .
C43 C42 C41 119.0(8) . .
C44 C43 C42 120.3(9) . .
C45 C44 C43 119.3(9) . .
N5 C45 C44 120.3(8) . .
C47 C46 C51 116.2(7) . .
C47 C46 Ir2 129.6(7) . .
C51 C46 Ir2 113.8(6) . .
C46 C47 C48 122.7(8) . .
C49 C48 C47 119.1(8) . .
C50 C49 C48 119.9(8) . .
C49 C50 C51 119.7(8) . .
C50 C51 C46 122.3(8) . .
C50 C51 C52 122.5(7) . .
C46 C51 C52 115.2(7) . .
N6 C52 C53 120.4(8) . .
N6 C52 C51 114.3(7) . .
C53 C52 C51 125.2(8) . .
C52 C53 C54 120.0(9) . .
C55 C54 C53 118.7(10) . .
C54 C55 C56 119.5(9) . .
N6 C56 C55 121.7(8) . .
N7 C57 C58 122.7(7) . .
C57 C58 C59 120.4(7) . .
C58 C59 C60 117.2(7) . .
C58 C59 C67 121.5(7) . .
C60 C59 C67 121.3(7) . .
C59 C60 C61 120.7(7) . .
N7 C61 C60 121.3(7) . .
N7 C61 C62 116.2(7) . .
C60 C61 C62 122.5(7) . .
N8 C62 C63 120.8(7) . .
N8 C62 C61 115.6(7) . .
C63 C62 C61 123.6(7) . .
C64 C63 C62 119.8(8) . .
C65 C64 C63 118.1(7) . .
C65 C64 C68 121.5(7) . .
C63 C64 C68 120.4(7) . .
C64 C65 C66 121.2(7) . .
N8 C66 C65 121.5(8) . .
O6 C67 O5 125.7(8) . .
O6 C67 C59 118.4(8) . .
O5 C67 C59 115.9(7) . .
O8 C68 O7 125.0(7) . .
O8 C68 C64 118.4(7) . .
O7 C68 C64 116.6(7) . .
C72 N9 C73 120.9(11) . .
C72 N9 C74 120.2(10) . .
C73 N9 C74 118.7(10) . .
O10 C69 N10 125.0(9) . .
C69 N10 C70 121.2(8) . .
C69 N10 C71 120.7(8) . .
C70 N10 C71 117.8(8) . .
O9 C72 N9 123.7(12) . .
C75 N11 C76 117.8(10) . .
C75 N11 C77 122.9(11) . .
C76 N11 C77 119.1(12) . .
O11 C75 N11 124.9(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C12 2.010(8) .
Ir1 C1 2.036(8) .
Ir1 N2 2.040(6) .
Ir1 N1 2.075(7) .
Ir1 N4 2.134(6) .
Ir1 N3 2.146(6) .
Ir2 C35 2.003(8) .
Ir2 C46 2.021(8) .
Ir2 N6 2.040(7) .
Ir2 N5 2.062(8) .
Ir2 N8 2.121(6) .
Ir2 N7 2.133(7) .
Zn1 O7 1.981(5) 3_575
Zn1 O5 1.981(5) .
Zn1 O1 1.982(5) .
Zn1 O3 1.985(5) 3_575
N1 C11 1.344(10) .
N1 C7 1.353(10) .
N2 C18 1.353(10) .
N2 C22 1.367(10) .
N3 C27 1.343(9) .
N3 C23 1.354(10) .
N4 C28 1.331(9) .
N4 C32 1.344(10) .
N5 C45 1.349(10) .
N5 C41 1.363(10) .
N6 C56 1.345(10) .
N6 C52 1.363(11) .
N7 C61 1.359(10) .
N7 C57 1.360(9) .
N8 C66 1.351(10) .
N8 C62 1.364(10) .
O1 C33 1.267(9) .
O2 C33 1.220(10) .
O3 C34 1.276(9) .
O3 Zn1 1.985(5) 3_475
O4 C34 1.216(10) .
O5 C67 1.286(10) .
O6 C67 1.210(10) .
O7 C68 1.281(9) .
O7 Zn1 1.981(5) 3_475
O8 C68 1.246(9) .
C1 C2 1.385(11) .
C1 C6 1.428(11) .
C2 C3 1.417(11) .
C3 C4 1.385(12) .
C4 C5 1.367(11) .
C5 C6 1.402(11) .
C6 C7 1.471(11) .
C7 C8 1.387(10) .
C8 C9 1.337(12) .
C9 C10 1.403(13) .
C10 C11 1.343(11) .
C12 C17 1.409(11) .
C12 C13 1.409(11) .
C13 C14 1.380(11) .
C14 C15 1.398(11) .
C15 C16 1.386(11) .
C16 C17 1.378(10) .
C17 C18 1.480(11) .
C18 C19 1.390(11) .
C19 C20 1.395(12) .
C20 C21 1.374(12) .
C21 C22 1.370(10) .
C23 C24 1.370(11) .
C24 C25 1.399(10) .
C25 C26 1.393(10) .
C25 C33 1.526(11) .
C26 C27 1.367(10) .
C27 C28 1.518(11) .
C28 C29 1.389(11) .
C29 C30 1.383(10) .
C30 C31 1.370(11) .
C30 C34 1.535(11) .
C31 C32 1.369(10) .
C35 C36 1.402(10) .
C35 C40 1.415(10) .
C36 C37 1.389(11) .
C37 C38 1.393(12) .
C38 C39 1.389(12) .
C39 C40 1.407(10) .
C40 C41 1.466(11) .
C41 C42 1.387(11) .
C42 C43 1.385(13) .
C43 C44 1.385(13) .
C44 C45 1.370(11) .
C46 C47 1.370(10) .
C46 C51 1.403(11) .
C47 C48 1.405(11) .
C48 C49 1.379(12) .
C49 C50 1.376(12) .
C50 C51 1.383(12) .
C51 C52 1.471(11) .
C52 C53 1.387(11) .
C53 C54 1.401(14) .
C54 C55 1.373(13) .
C55 C56 1.395(11) .
C57 C58 1.376(10) .
C58 C59 1.383(11) .
C59 C60 1.388(11) .
C59 C67 1.516(11) .
C60 C61 1.396(11) .
C61 C62 1.467(11) .
C62 C63 1.403(11) .
C63 C64 1.380(10) .
C64 C65 1.365(10) .
C64 C68 1.500(10) .
C65 C66 1.376(10) .
O9 C72 1.234(15) .
N9 C72 1.321(15) .
N9 C73 1.431(16) .
N9 C74 1.448(12) .
C69 O10 1.250(11) .
C69 N10 1.336(12) .
C70 N10 1.430(11) .
C71 N10 1.458(11) .
O11 C75 1.198(14) .
N11 C75 1.359(15) .
N11 C76 1.402(14) .
N11 C77 1.424(14) .
