#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:07:06 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179880 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/76/7017679.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_7017679
loop_
_publ_author_name
'Ali, Noorshida Mohd'
'Macleod, Voirrey L.'
'Jennison, Petter'
'Sazanovich, Igor V.'
'Hunter, Christopher A.'
'Weinstein, Julia A.'
'Ward, Michael D.'
_publ_section_title
;
 Luminescent cyanometallates based on phenylpyridine-Ir(iii) units:
 solvatochromism, metallochromism, and energy-transfer in Ir/Ln and Ir/Re
 complexes.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2408
_journal_page_last               2419
_journal_paper_doi               10.1039/c1dt11328c
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C30 H29 Ir N9 O8 Pr'
_chemical_formula_weight         976.73
_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
_cell_angle_alpha                100.430(2)
_cell_angle_beta                 95.504(2)
_cell_angle_gamma                90.287(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0880(5)
_cell_length_b                   12.1795(5)
_cell_length_c                   12.9537(6)
_cell_measurement_reflns_used    9238
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      2.48
_cell_volume                     1712.06(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35933
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    5.350
_exptl_absorpt_correction_T_max  0.5906
_exptl_absorpt_correction_T_min  0.3996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         3.365
_refine_diff_density_min         -1.500
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         7809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0569P)²+2.2170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                7022
_reflns_number_total             7809
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11328c.txt
_cod_data_source_block           imw1428_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               7017679
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
Ir1 Ir 0.554740(13) 0.779589(12) 0.743032(12) 0.01143(6) Uani 1 1 d .
Pr1 Pr 0.251667(19) 1.095341(17) 0.580802(17) 0.01178(7) Uani 1 1 d .
O1 O 0.1432(3) 1.0466(2) 0.7336(3) 0.0188(6) Uani 1 1 d .
O2 O 0.0521(3) 0.8867(3) 0.7304(3) 0.0235(7) Uani 1 1 d .
O3 O 0.1298(3) 0.9210(2) 0.5908(2) 0.0177(6) Uani 1 1 d .
O4 O 0.1348(3) 1.0013(2) 0.4025(3) 0.0179(6) Uani 1 1 d .
O5 O 0.2078(3) 0.8643(3) 0.2952(3) 0.0286(8) Uani 1 1 d .
O6 O 0.3170(3) 0.9466(3) 0.4379(3) 0.0211(7) Uani 1 1 d .
N1 N 0.6695(3) 0.8791(3) 0.8562(3) 0.0140(7) Uani 1 1 d .
N2 N 0.4387(3) 0.6652(3) 0.6466(3) 0.0146(7) Uani 1 1 d .
N3 N 0.3983(3) 0.9825(3) 0.6810(3) 0.0185(8) Uani 1 1 d .
N4 N 0.1061(3) 0.9501(3) 0.6875(3) 0.0165(7) Uani 1 1 d .
N5 N 0.2183(3) 0.9354(3) 0.3757(3) 0.0178(8) Uani 1 1 d .
N6 N 0.7224(3) 0.7813(3) 0.5551(3) 0.0174(8) Uani 1 1 d .
C1 C 0.7756(4) 0.9246(3) 0.8376(4) 0.0172(9) Uani 1 1 d .
H2 H 0.7988 0.9114 0.7678 0.021 Uiso 1 1 calc R
H3 H 0.9236 1.0146 0.9021 0.021 Uiso 1 1 d R
C2 C 0.8504(4) 0.9892(4) 0.9164(4) 0.0211(10) Uani 1 1 d .
C3 C 0.8170(4) 1.0089(4) 1.0188(4) 0.0225(10) Uani 1 1 d .
H4 H 0.8670 1.0539 1.0744 0.027 Uiso 1 1 calc R
C4 C 0.7093(4) 0.9615(4) 1.0382(4) 0.0206(9) Uani 1 1 d .
H5 H 0.6857 0.9732 1.1079 0.025 Uiso 1 1 calc R
C5 C 0.6358(4) 0.8971(3) 0.9565(4) 0.0162(9) Uani 1 1 d .
C6 C 0.5207(4) 0.8419(3) 0.9676(3) 0.0150(8) Uani 1 1 d .
C7 C 0.4712(4) 0.8498(4) 1.0640(4) 0.0204(9) Uani 1 1 d .
H8 H 0.5108 0.8946 1.1257 0.024 Uiso 1 1 calc R
C8 C 0.3650(4) 0.7925(4) 1.0696(4) 0.0223(10) Uani 1 1 d .
H9 H 0.3317 0.7969 1.1351 0.027 Uiso 1 1 calc R
C9 C 0.3071(4) 0.7279(4) 0.9782(4) 0.0224(10) Uani 1 1 d .
H10 H 0.2345 0.6877 0.9818 0.027 Uiso 1 1 calc R
C10 C 0.3543(4) 0.7219(4) 0.8819(4) 0.0181(9) Uani 1 1 d .
H11 H 0.3128 0.6782 0.8205 0.022 Uiso 1 1 calc R
C11 C 0.4621(4) 0.7791(3) 0.8735(3) 0.0142(8) Uani 1 1 d .
C12 C 0.6328(4) 0.6342(3) 0.7713(3) 0.0149(8) Uani 1 1 d .
C13 C 0.7364(4) 0.6202(4) 0.8380(4) 0.0205(9) Uani 1 1 d .
H13 H 0.7772 0.6841 0.8802 0.025 Uiso 1 1 calc R
C14 C 0.7811(5) 0.5137(4) 0.8438(4) 0.0273(11) Uani 1 1 d .
H14 H 0.8522 0.5062 0.8888 0.033 Uiso 1 1 calc R
C15 C 0.7219(5) 0.4199(4) 0.7844(4) 0.0260(11) Uani 1 1 d .
H15 H 0.7532 0.3480 0.7880 0.031 Uiso 1 1 calc R
C16 C 0.6167(4) 0.4299(4) 0.7192(4) 0.0230(10) Uani 1 1 d .
H16 H 0.5755 0.3652 0.6789 0.028 Uiso 1 1 calc R
C17 C 0.5721(4) 0.5368(3) 0.7137(4) 0.0178(9) Uani 1 1 d .
C18 C 0.4636(4) 0.5548(4) 0.6456(4) 0.0175(9) Uani 1 1 d .
C19 C 0.3874(4) 0.4719(4) 0.5841(4) 0.0230(10) Uani 1 1 d .
H19 H 0.4039 0.3957 0.5854 0.028 Uiso 1 1 calc R
C20 C 0.2887(4) 0.4986(4) 0.5215(4) 0.0263(11) Uani 1 1 d .
H20 H 0.2380 0.4416 0.4785 0.032 Uiso 1 1 calc R
C21 C 0.2646(4) 0.6105(4) 0.5222(4) 0.0231(10) Uani 1 1 d .
H21 H 0.1969 0.6313 0.4798 0.028 Uiso 1 1 calc R
C22 C 0.3403(4) 0.6910(4) 0.5854(4) 0.0198(9) Uani 1 1 d .
H22 H 0.3229 0.7674 0.5861 0.024 Uiso 1 1 calc R
C23 C 0.6628(4) 0.7806(3) 0.6245(4) 0.0154(8) Uani 1 1 d .
C24 C 0.4590(4) 0.9136(3) 0.7065(3) 0.0144(8) Uani 1 1 d .
C1S C 0.0152(4) 0.5091(4) 0.6474(4) 0.0261(11) Uani 1 1 d .
C2S C 0.0090(6) 0.6266(4) 0.6926(5) 0.0357(13) Uani 1 1 d .
H2S1 H 0.0442 0.6394 0.7662 0.054 Uiso 1 1 calc R
H2S2 H -0.0758 0.6490 0.6895 0.054 Uiso 1 1 calc R
H2S3 H 0.0544 0.6707 0.6525 0.054 Uiso 1 1 calc R
C3S C 0.0252(6) 0.2704(6) 0.8759(7) 0.0554(19) Uani 1 1 d .
H3S1 H 0.0929 0.2238 0.8942 0.083 Uiso 1 1 calc R
H3S2 H -0.0099 0.2416 0.8036 0.083 Uiso 1 1 calc R
H3S3 H -0.0368 0.2688 0.9247 0.083 Uiso 1 1 calc R
C4S C 0.0691(5) 0.3852(6) 0.8835(5) 0.0366(14) Uani 1 1 d .
C5S C 0.3978(5) 1.4074(4) 0.9022(4) 0.0258(10) Uani 1 1 d .
C6S C 0.3427(4) 1.3254(4) 0.8115(4) 0.0215(10) Uani 1 1 d .
N1S N 0.0206(4) 0.4167(4) 0.6126(4) 0.0321(10) Uani 1 1 d .
N2S N 0.1038(5) 0.4750(5) 0.8914(4) 0.0433(13) Uani 1 1 d .
N3S N 0.3004(4) 1.2610(3) 0.7416(3) 0.0231(8) Uani 1 1 d .
O1S O 0.0533(3) 1.1851(2) 0.5650(3) 0.0175(6) Uani 1 1 d .
O2S O 0.4688(3) 1.1587(3) 0.5757(3) 0.0230(7) Uani 1 1 d .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 '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'
O O 0.0106 0.0060 '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'
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
C23 Ir1 N2 90.87(15) . .
C23 Ir1 C12 89.25(16) . .
N2 Ir1 C12 79.98(16) . .
C23 Ir1 C24 92.48(16) . .
N2 Ir1 C24 93.41(15) . .
C12 Ir1 C24 173.20(16) . .
C23 Ir1 N1 94.99(16) . .
N2 Ir1 N1 171.40(13) . .
C12 Ir1 N1 93.79(16) . .
C24 Ir1 N1 92.62(15) . .
C23 Ir1 C11 173.91(16) . .
N2 Ir1 C11 93.78(16) . .
C12 Ir1 C11 87.69(16) . .
C24 Ir1 C11 91.17(16) . .
N1 Ir1 C11 79.97(16) . .
O1S Pr1 O6 122.15(10) . .
O1S Pr1 O2S 134.27(10) . .
O6 Pr1 O2S 79.52(11) . .
O1S Pr1 O3 85.37(10) . .
O6 Pr1 O3 74.49(10) . .
O2S Pr1 O3 140.25(10) . .
O1S Pr1 N3 148.71(12) . .
O6 Pr1 N3 76.90(11) . .
O2S Pr1 N3 69.22(11) . .
O3 Pr1 N3 75.88(11) . .
O1S Pr1 N6 76.91(11) . 2_676
O6 Pr1 N6 82.41(11) . 2_676
O2S Pr1 N6 66.06(11) . 2_676
O3 Pr1 N6 137.05(11) . 2_676
N3 Pr1 N6 133.28(12) . 2_676
O1S Pr1 O1 75.64(10) . .
O6 Pr1 O1 121.57(10) . .
O2S Pr1 O1 130.44(11) . .
O3 Pr1 O1 50.24(10) . .
N3 Pr1 O1 73.11(11) . .
N6 Pr1 O1 150.58(11) 2_676 .
O1S Pr1 O4 72.17(10) . .
O6 Pr1 O4 50.04(10) . .
O2S Pr1 O4 117.02(11) . .
O3 Pr1 O4 65.75(10) . .
N3 Pr1 O4 120.00(11) . .
N6 Pr1 O4 71.61(11) 2_676 .
O1 Pr1 O4 109.23(10) . .
O1S Pr1 N3S 83.63(11) . .
O6 Pr1 N3S 151.50(11) . .
O2S Pr1 N3S 73.04(12) . .
O3 Pr1 N3S 123.60(11) . .
N3 Pr1 N3S 86.17(12) . .
N6 Pr1 N3S 93.22(12) 2_676 .
O1 Pr1 N3S 73.46(11) . .
O4 Pr1 N3S 153.65(11) . .
O1S Pr1 N5 97.04(10) . .
O6 Pr1 N5 25.20(10) . .
O2S Pr1 N5 99.39(11) . .
O3 Pr1 N5 67.05(10) . .
N3 Pr1 N5 98.34(11) . .
N6 Pr1 N5 76.60(11) 2_676 .
O1 Pr1 N5 117.10(10) . .
O4 Pr1 N5 24.87(10) . .
N3S Pr1 N5 169.30(12) . .
O1S Pr1 N4 80.29(10) . .
O6 Pr1 N4 98.08(11) . .
O2S Pr1 N4 140.67(10) . .
O3 Pr1 N4 25.37(10) . .
N3 Pr1 N4 72.01(11) . .
N6 Pr1 N4 153.12(11) 2_676 .
O1 Pr1 N4 24.89(10) . .
O4 Pr1 N4 88.03(10) . .
N3S Pr1 N4 98.24(12) . .
N5 Pr1 N4 92.38(10) . .
N4 O1 Pr1 96.5(2) . .
N4 O3 Pr1 97.1(2) . .
N5 O4 Pr1 94.8(2) . .
N5 O6 Pr1 98.7(2) . .
C1 N1 C5 119.2(4) . .
C1 N1 Ir1 124.4(3) . .
C5 N1 Ir1 116.3(3) . .
C22 N2 C18 118.6(4) . .
C22 N2 Ir1 124.9(3) . .
C18 N2 Ir1 116.5(3) . .
C24 N3 Pr1 164.7(3) . .
O2 N4 O1 123.0(4) . .
O2 N4 O3 120.9(4) . .
O1 N4 O3 116.1(4) . .
O2 N4 Pr1 176.3(3) . .
O1 N4 Pr1 58.6(2) . .
O3 N4 Pr1 57.5(2) . .
O5 N5 O4 122.8(4) . .
O5 N5 O6 121.0(4) . .
O4 N5 O6 116.3(4) . .
O5 N5 Pr1 175.6(3) . .
O4 N5 Pr1 60.3(2) . .
O6 N5 Pr1 56.1(2) . .
C23 N6 Pr1 136.7(3) . 2_676
N1 C1 C2 122.3(4) . .
N1 C1 H2 118.9 . .
C2 C1 H2 118.9 . .
C1 C2 C3 119.2(4) . .
C1 C2 H3 120.0 . .
C3 C2 H3 120.7 . .
C4 C3 C2 118.7(4) . .
C4 C3 H4 120.7 . .
C2 C3 H4 120.7 . .
C5 C4 C3 120.5(4) . .
C5 C4 H5 119.8 . .
C3 C4 H5 119.8 . .
N1 C5 C4 120.2(4) . .
N1 C5 C6 114.5(4) . .
C4 C5 C6 125.4(4) . .
C7 C6 C11 121.5(4) . .
C7 C6 C5 123.1(4) . .
C11 C6 C5 115.5(4) . .
C8 C7 C6 120.1(4) . .
C8 C7 H8 119.9 . .
C6 C7 H8 119.9 . .
C7 C8 C9 119.3(4) . .
C7 C8 H9 120.3 . .
C9 C8 H9 120.3 . .
C10 C9 C8 120.7(4) . .
C10 C9 H10 119.6 . .
C8 C9 H10 119.6 . .
C9 C10 C11 121.3(4) . .
C9 C10 H11 119.3 . .
C11 C10 H11 119.3 . .
C10 C11 C6 117.0(4) . .
C10 C11 Ir1 129.2(3) . .
C6 C11 Ir1 113.8(3) . .
C13 C12 C17 117.4(4) . .
C13 C12 Ir1 128.8(3) . .
C17 C12 Ir1 113.8(3) . .
C12 C13 C14 121.2(4) . .
C12 C13 H13 119.4 . .
C14 C13 H13 119.4 . .
C15 C14 C13 120.2(5) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C14 C15 C16 120.4(4) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C15 C16 C17 119.2(4) . .
C15 C16 H16 120.4 . .
C17 C16 H16 120.4 . .
C16 C17 C12 121.4(4) . .
C16 C17 C18 122.7(4) . .
C12 C17 C18 115.8(4) . .
N2 C18 C19 120.0(4) . .
N2 C18 C17 114.0(4) . .
C19 C18 C17 126.0(4) . .
C20 C19 C18 121.1(4) . .
C20 C19 H19 119.5 . .
C18 C19 H19 119.5 . .
C19 C20 C21 118.6(4) . .
C19 C20 H20 120.7 . .
C21 C20 H20 120.7 . .
C22 C21 C20 119.1(4) . .
C22 C21 H21 120.4 . .
C20 C21 H21 120.4 . .
N2 C22 C21 122.5(4) . .
N2 C22 H22 118.7 . .
C21 C22 H22 118.7 . .
N6 C23 Ir1 178.5(4) . .
N3 C24 Ir1 174.3(4) . .
N1S C1S C2S 179.4(6) . .
C1S C2S H2S1 109.5 . .
C1S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
C1S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
C4S C3S H3S1 109.5 . .
C4S C3S H3S2 109.5 . .
H3S1 C3S H3S2 109.5 . .
C4S C3S H3S3 109.5 . .
H3S1 C3S H3S3 109.5 . .
H3S2 C3S H3S3 109.5 . .
N2S C4S C3S 178.7(7) . .
N3S C6S C5S 179.4(5) . .
C6S N3S Pr1 167.4(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C23 2.037(5) .
Ir1 N2 2.050(4) .
Ir1 C12 2.051(4) .
Ir1 C24 2.053(4) .
Ir1 N1 2.054(4) .
Ir1 C11 2.061(4) .
Pr1 O1S 2.468(3) .
Pr1 O6 2.508(3) .
Pr1 O2S 2.535(3) .
Pr1 O3 2.541(3) .
Pr1 N3 2.545(4) .
Pr1 N6 2.547(4) 2_676
Pr1 O1 2.567(3) .
Pr1 O4 2.604(3) .
Pr1 N3S 2.638(4) .
Pr1 N5 2.987(4) .
Pr1 N4 2.988(4) .
O1 N4 1.266(5) .
O2 N4 1.216(5) .
O3 N4 1.290(5) .
O4 N5 1.261(5) .
O5 N5 1.224(5) .
O6 N5 1.287(5) .
N1 C1 1.357(6) .
N1 C5 1.367(6) .
N2 C22 1.359(6) .
N2 C18 1.371(5) .
N3 C24 1.153(6) .
N6 C23 1.168(6) .
N6 Pr1 2.547(4) 2_676
C1 C2 1.374(6) .
C1 H2 0.9500 .
C2 C3 1.391(7) .
C2 H3 0.9137 .
C3 C4 1.388(7) .
C3 H4 0.9500 .
C4 C5 1.388(6) .
C4 H5 0.9500 .
C5 C6 1.471(6) .
C6 C7 1.400(6) .
C6 C11 1.413(6) .
C7 C8 1.380(7) .
C7 H8 0.9500 .
C8 C9 1.395(7) .
C8 H9 0.9500 .
C9 C10 1.388(6) .
C9 H10 0.9500 .
C10 C11 1.404(6) .
C10 H11 0.9500 .
C12 C13 1.399(6) .
C12 C17 1.412(6) .
C13 C14 1.403(6) .
C13 H13 0.9500 .
C14 C15 1.381(8) .
C14 H14 0.9500 .
C15 C16 1.392(7) .
C15 H15 0.9500 .
C16 C17 1.407(6) .
C16 H16 0.9500 .
C17 C18 1.464(6) .
C18 C19 1.392(6) .
C19 C20 1.375(7) .
C19 H19 0.9500 .
C20 C21 1.388(7) .
C20 H20 0.9500 .
C21 C22 1.380(6) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C1S N1S 1.138(6) .
C1S C2S 1.449(7) .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
C3S C4S 1.462(10) .
C3S H3S1 0.9800 .
C3S H3S2 0.9800 .
C3S H3S3 0.9800 .
C4S N2S 1.141(8) .
C5S C6S 1.477(7) .
C6S N3S 1.145(6) .
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
_geom_torsion_site_symmetry_1
O1S Pr1 O1 N4 97.9(2) .
O6 Pr1 O1 N4 -21.2(3) .
O2S Pr1 O1 N4 -125.3(2) .
O3 Pr1 O1 N4 1.9(2) .
N3 Pr1 O1 N4 -83.5(2) .
N6 Pr1 O1 N4 119.5(3) 2_676
O4 Pr1 O1 N4 33.0(2) .
N3S Pr1 O1 N4 -174.5(3) .
N5 Pr1 O1 N4 7.3(3) .
O1S Pr1 O3 N4 -77.0(2) .
O6 Pr1 O3 N4 157.8(2) .
O2S Pr1 O3 N4 106.7(2) .
N3 Pr1 O3 N4 77.7(2) .
N6 Pr1 O3 N4 -142.2(2) 2_676
O1 Pr1 O3 N4 -1.9(2) .
O4 Pr1 O3 N4 -149.5(2) .
N3S Pr1 O3 N4 2.2(3) .
N5 Pr1 O3 N4 -176.7(2) .
O1S Pr1 O4 N5 179.6(3) .
O6 Pr1 O4 N5 2.3(2) .
O2S Pr1 O4 N5 48.4(3) .
O3 Pr1 O4 N5 -87.4(2) .
N3 Pr1 O4 N5 -32.1(3) .
N6 Pr1 O4 N5 97.9(2) 2_676
O1 Pr1 O4 N5 -113.2(2) .
N3S Pr1 O4 N5 155.3(3) .
N4 Pr1 O4 N5 -100.0(2) .
O1S Pr1 O6 N5 -5.3(3) .
O2S Pr1 O6 N5 -141.5(3) .
O3 Pr1 O6 N5 68.9(2) .
N3 Pr1 O6 N5 147.6(3) .
N6 Pr1 O6 N5 -74.6(2) 2_676
O1 Pr1 O6 N5 87.1(3) .
O4 Pr1 O6 N5 -2.3(2) .
N3S Pr1 O6 N5 -157.3(3) .
N4 Pr1 O6 N5 78.3(2) .
C23 Ir1 N1 C1 2.3(3) .
N2 Ir1 N1 C1 135.1(8) .
C12 Ir1 N1 C1 91.9(3) .
C24 Ir1 N1 C1 -90.4(3) .
C11 Ir1 N1 C1 178.9(3) .
C23 Ir1 N1 C5 -176.1(3) .
N2 Ir1 N1 C5 -43.3(10) .
C12 Ir1 N1 C5 -86.6(3) .
C24 Ir1 N1 C5 91.1(3) .
C11 Ir1 N1 C5 0.4(3) .
C23 Ir1 N2 C22 -91.1(4) .
C12 Ir1 N2 C22 179.8(4) .
C24 Ir1 N2 C22 1.4(4) .
N1 Ir1 N2 C22 135.8(8) .
C11 Ir1 N2 C22 92.8(4) .
C23 Ir1 N2 C18 89.3(3) .
C12 Ir1 N2 C18 0.2(3) .
C24 Ir1 N2 C18 -178.2(3) .
N1 Ir1 N2 C18 -43.8(10) .
C11 Ir1 N2 C18 -86.8(3) .
O1S Pr1 N3 C24 112.0(13) .
O6 Pr1 N3 C24 -20.0(13) .
O2S Pr1 N3 C24 -103.6(13) .
O3 Pr1 N3 C24 57.0(13) .
N6 Pr1 N3 C24 -86.1(13) 2_676
O1 Pr1 N3 C24 109.2(13) .
O4 Pr1 N3 C24 6.4(14) .
N3S Pr1 N3 C24 -176.9(13) .
N5 Pr1 N3 C24 -6.7(13) .
N4 Pr1 N3 C24 83.1(13) .
Pr1 O1 N4 O2 176.1(3) .
Pr1 O1 N4 O3 -3.2(3) .
Pr1 O3 N4 O2 -176.1(3) .
Pr1 O3 N4 O1 3.3(4) .
O1S Pr1 N4 O2 166(5) .
O6 Pr1 N4 O2 45(5) .
O2S Pr1 N4 O2 -38(5) .
O3 Pr1 N4 O2 66(5) .
N3 Pr1 N4 O2 -29(5) .
N6 Pr1 N4 O2 134(5) 2_676
O1 Pr1 N4 O2 -117(5) .
O4 Pr1 N4 O2 94(5) .
N3S Pr1 N4 O2 -112(5) .
N5 Pr1 N4 O2 69(5) .
O1S Pr1 N4 O1 -76.8(2) .
O6 Pr1 N4 O1 161.8(2) .
O2S Pr1 N4 O1 78.5(3) .
O3 Pr1 N4 O1 -176.5(4) .
N3 Pr1 N4 O1 88.5(2) .
N6 Pr1 N4 O1 -109.0(3) 2_676
O4 Pr1 N4 O1 -149.0(2) .
N3S Pr1 N4 O1 5.3(2) .
N5 Pr1 N4 O1 -173.5(2) .
O1S Pr1 N4 O3 99.8(2) .
O6 Pr1 N4 O3 -21.6(2) .
O2S Pr1 N4 O3 -104.9(3) .
N3 Pr1 N4 O3 -94.9(2) .
N6 Pr1 N4 O3 67.5(3) 2_676
O1 Pr1 N4 O3 176.5(4) .
O4 Pr1 N4 O3 27.5(2) .
N3S Pr1 N4 O3 -178.2(2) .
N5 Pr1 N4 O3 3.1(2) .
Pr1 O4 N5 O5 176.3(4) .
Pr1 O4 N5 O6 -3.8(4) .
Pr1 O6 N5 O5 -176.2(3) .
Pr1 O6 N5 O4 4.0(4) .
O1S Pr1 N5 O5 -136(4) .
O6 Pr1 N5 O5 49(4) .
O2S Pr1 N5 O5 87(4) .
O3 Pr1 N5 O5 -54(4) .
N3 Pr1 N5 O5 17(4) .
N6 Pr1 N5 O5 149(4) 2_676
O1 Pr1 N5 O5 -58(4) .
O4 Pr1 N5 O5 -135(4) .
N3S Pr1 N5 O5 131(4) .
N4 Pr1 N5 O5 -55(4) .
O1S Pr1 N5 O4 -0.4(2) .
O6 Pr1 N5 O4 -175.9(4) .
O2S Pr1 N5 O4 -137.6(2) .
O3 Pr1 N5 O4 81.5(2) .
N3 Pr1 N5 O4 152.3(2) .
N6 Pr1 N5 O4 -75.1(2) 2_676
O1 Pr1 N5 O4 77.0(2) .
N3S Pr1 N5 O4 -93.4(6) .
N4 Pr1 N5 O4 80.1(2) .
O1S Pr1 N5 O6 175.5(2) .
O2S Pr1 N5 O6 38.3(3) .
O3 Pr1 N5 O6 -102.6(3) .
N3 Pr1 N5 O6 -31.8(3) .
N6 Pr1 N5 O6 100.8(3) 2_676
O1 Pr1 N5 O6 -107.1(2) .
O4 Pr1 N5 O6 175.9(4) .
N3S Pr1 N5 O6 82.5(7) .
N4 Pr1 N5 O6 -104.0(2) .
C5 N1 C1 C2 -0.5(6) .
Ir1 N1 C1 C2 -178.9(3) .
N1 C1 C2 C3 0.1(7) .
C1 C2 C3 C4 0.6(7) .
C2 C3 C4 C5 -0.9(7) .
C1 N1 C5 C4 0.2(6) .
Ir1 N1 C5 C4 178.7(3) .
C1 N1 C5 C6 -178.8(4) .
Ir1 N1 C5 C6 -0.3(5) .
C3 C4 C5 N1 0.5(6) .
C3 C4 C5 C6 179.3(4) .
N1 C5 C6 C7 179.6(4) .
C4 C5 C6 C7 0.8(7) .
N1 C5 C6 C11 -0.2(5) .
C4 C5 C6 C11 -179.1(4) .
C11 C6 C7 C8 2.2(6) .
C5 C6 C7 C8 -177.6(4) .
C6 C7 C8 C9 -0.7(7) .
C7 C8 C9 C10 -0.7(7) .
C8 C9 C10 C11 0.8(7) .
C9 C10 C11 C6 0.6(6) .
C9 C10 C11 Ir1 177.3(3) .
C7 C6 C11 C10 -2.1(6) .
C5 C6 C11 C10 177.7(4) .
C7 C6 C11 Ir1 -179.3(3) .
C5 C6 C11 Ir1 0.5(5) .
C23 Ir1 C11 C10 -142.9(13) .
N2 Ir1 C11 C10 -3.2(4) .
C12 Ir1 C11 C10 -83.0(4) .
C24 Ir1 C11 C10 90.3(4) .
N1 Ir1 C11 C10 -177.3(4) .
C23 Ir1 C11 C6 33.9(15) .
N2 Ir1 C11 C6 173.6(3) .
C12 Ir1 C11 C6 93.8(3) .
C24 Ir1 C11 C6 -92.9(3) .
N1 Ir1 C11 C6 -0.5(3) .
C23 Ir1 C12 C13 88.8(4) .
N2 Ir1 C12 C13 179.9(4) .
C24 Ir1 C12 C13 -166.4(12) .
N1 Ir1 C12 C13 -6.1(4) .
C11 Ir1 C12 C13 -85.9(4) .
C23 Ir1 C12 C17 -90.5(3) .
N2 Ir1 C12 C17 0.5(3) .
C24 Ir1 C12 C17 14.2(15) .
N1 Ir1 C12 C17 174.5(3) .
C11 Ir1 C12 C17 94.7(3) .
C17 C12 C13 C14 2.7(7) .
Ir1 C12 C13 C14 -176.6(4) .
C12 C13 C14 C15 -1.0(7) .
C13 C14 C15 C16 -0.8(8) .
C14 C15 C16 C17 0.7(7) .
C15 C16 C17 C12 1.1(7) .
C15 C16 C17 C18 178.7(4) .
C13 C12 C17 C16 -2.8(6) .
Ir1 C12 C17 C16 176.6(3) .
C13 C12 C17 C18 179.5(4) .
Ir1 C12 C17 C18 -1.1(5) .
C22 N2 C18 C19 -1.2(6) .
Ir1 N2 C18 C19 178.5(3) .
C22 N2 C18 C17 179.5(4) .
Ir1 N2 C18 C17 -0.9(5) .
C16 C17 C18 N2 -176.4(4) .
C12 C17 C18 N2 1.3(6) .
C16 C17 C18 C19 4.3(7) .
C12 C17 C18 C19 -178.0(4) .
N2 C18 C19 C20 1.9(7) .
C17 C18 C19 C20 -178.9(5) .
C18 C19 C20 C21 -1.3(8) .
C19 C20 C21 C22 0.1(8) .
C18 N2 C22 C21 0.0(7) .
Ir1 N2 C22 C21 -179.6(4) .
C20 C21 C22 N2 0.6(8) .
Pr1 N6 C23 Ir1 54(14) 2_676
N2 Ir1 C23 N6 45(13) .
C12 Ir1 C23 N6 125(13) .
C24 Ir1 C23 N6 -49(13) .
N1 Ir1 C23 N6 -141(13) .
C11 Ir1 C23 N6 -175(100) .
Pr1 N3 C24 Ir1 -31(5) .
C23 Ir1 C24 N3 95(4) .
N2 Ir1 C24 N3 4(4) .
C12 Ir1 C24 N3 -9(5) .
N1 Ir1 C24 N3 -170(4) .
C11 Ir1 C24 N3 -90(4) .
C5S C6S N3S Pr1 -46(61) .
O1S Pr1 N3S C6S -172.8(17) .
O6 Pr1 N3S C6S -16.3(18) .
O2S Pr1 N3S C6S -32.5(17) .
O3 Pr1 N3S C6S 107.1(17) .
N3 Pr1 N3S C6S 36.9(17) .
N6 Pr1 N3S C6S -96.3(17) 2_676
O1 Pr1 N3S C6S 110.4(17) .
O4 Pr1 N3S C6S -149.6(16) .
N5 Pr1 N3S C6S -78.5(19) .
N4 Pr1 N3S C6S 108.1(17) .
