# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ir_ppy_1
_database_code_depnum_ccdc_archive 'CCDC 1505831'
_audit_update_record             
;
2016-09-22 deposited with the CCDC.
2016-12-01 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   9.9835(10)
_cell_length_b                   18.6041(16)
_cell_length_c                   19.2788(17)
_cell_angle_alpha                90
_cell_angle_beta                 131.350(5)
_cell_angle_gamma                90
_cell_volume                     2688.01
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.3293(11) 0.3393(4) 0.2287(5)
C2 C 0.2741(12) 0.2770(4) 0.2418(6)
H2 H 0.2205 0.2788 0.2669
C3 C 0.2993(16) 0.2108(5) 0.2171(7)
H3 H 0.2595 0.1693 0.2255
C4 C 0.3776(17) 0.2046(6) 0.1821(8)
H4 H 0.3940 0.1597 0.1675
C5 C 0.4328(14) 0.2650(6) 0.1681(7)
H5 H 0.4865 0.2612 0.1431
C6 C 0.4109(12) 0.3324(5) 0.1903(5)
C7 C 0.4586(11) 0.4000(5) 0.1731(6)
C8 C 0.5501(12) 0.4085(6) 0.1423(6)
H8 H 0.5887 0.3684 0.1309
C9 C 0.5839(13) 0.4769(7) 0.1286(7)
H9 H 0.6451 0.4829 0.1080
C10 C 0.5272(14) 0.5352(7) 0.1454(7)
H10 H 0.5485 0.5814 0.1361
C11 C 0.4368(12) 0.5249(5) 0.1768(6)
H11 H 0.3979 0.5645 0.1887
C12 C 0.5474(11) 0.4348(4) 0.3785(5)
C13 C 0.7143(12) 0.4406(5) 0.4040(6)
H13 H 0.7217 0.4490 0.3591
C14 C 0.8710(12) 0.4337(5) 0.4968(7)
H14 H 0.9810 0.4365 0.5123
C15 C 0.8658(14) 0.4230(5) 0.5648(7)
H15 H 0.9710 0.4192 0.6261
C16 C 0.7051(13) 0.4180(5) 0.5422(6)
H16 H 0.7010 0.4124 0.5888
C17 C 0.5460(11) 0.4213(5) 0.4502(5)
C18 C 0.3723(12) 0.4125(5) 0.4213(6)
C19 C 0.3380(13) 0.3960(5) 0.4792(6)
H19 H 0.4333 0.3921 0.5424
C20 C 0.1691(14) 0.3856(6) 0.4455(7)
H20 H 0.1494 0.3743 0.4851
C21 C 0.0284(13) 0.3920(5) 0.3524(7)
H21 H -0.0883 0.3859 0.3277
C22 C 0.0643(11) 0.4079(5) 0.2956(6)
H22 H -0.0307 0.4119 0.2323
C23 C -0.2704(16) 0.3003(6) 0.0150(8)
H23 H -0.3556 0.2791 0.0144
C24 C -0.2391(16) 0.2693(6) -0.0373(8)
H24 H -0.3009 0.2281 -0.0717
C25 C -0.1162(15) 0.2994(6) -0.0383(7)
H25 H -0.0932 0.2798 -0.0739
C26 C -0.0256(14) 0.3605(5) 0.0157(6)
H26 H 0.0602 0.3823 0.0173
C27 C -0.0653(11) 0.3880(4) 0.0667(5)
C28 C -0.0702(11) 0.5057(5) 0.0996(6)
H28 H -0.1878 0.5012 0.0446
C29 C -0.0249(12) 0.5737(4) 0.1444(6)
C30 C -0.1617(14) 0.6255(5) 0.1028(7)
H30 H -0.2753 0.6126 0.0490
C31 C -0.1386(15) 0.6922(6) 0.1358(7)
H31 H -0.2330 0.7246 0.1057
C32 C 0.0322(15) 0.7113(5) 0.2170(7)
H32 H 0.0507 0.7566 0.2424
C33 C 0.1725(13) 0.6646(5) 0.2597(6)
H33 H 0.2855 0.6799 0.3117
C34 C 0.1504(12) 0.5938(4) 0.2270(6)
N1 N 0.4049(9) 0.4588(4) 0.1900(4)
N2 N 0.0285(9) 0.4495(4) 0.1242(4)
N3 N -0.1871(11) 0.3592(5) 0.0672(6)
N4 N 0.2293(9) 0.4177(3) 0.3284(4)
O1 O 0.2918(8) 0.5530(3) 0.2743(4)
Ir1 Ir 0.30158(4) 0.44062(2) 0.25154(2)

#END
