#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:07:06 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179880 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/76/7017677.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_7017677
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 Nd O8'
_chemical_formula_weight         980.06
_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                100.582(2)
_cell_angle_beta                 95.497(2)
_cell_angle_gamma                90.196(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0888(4)
_cell_length_b                   12.1712(5)
_cell_length_c                   12.9413(5)
_cell_measurement_reflns_used    9756
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.48
_cell_volume                     1708.62(12)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0222
_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            45791
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    5.455
_exptl_absorpt_correction_T_max  0.5852
_exptl_absorpt_correction_T_min  0.3938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             946
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         7855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0195
_refine_ls_R_factor_gt           0.0173
_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)+(0.0141P)²+2.2719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0395
_refine_ls_wR_factor_ref         0.0402
_reflns_number_gt                7393
_reflns_number_total             7855
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11328c.txt
_cod_data_source_block           imw1429_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_cell_volume        1708.62(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7017677
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 0.554884(8) 0.779789(7) 0.742424(7) 0.01096(3) Uani 1 1 d .
Nd1 Nd 0.251702(11) 1.094576(10) 0.580657(9) 0.01098(3) Uani 1 1 d .
O1 O 0.14387(16) 1.04752(14) 0.73306(13) 0.0168(4) Uani 1 1 d .
O2 O 0.05264(17) 0.88771(15) 0.73027(14) 0.0234(4) Uani 1 1 d .
O3 O 0.13013(16) 0.92179(14) 0.58987(13) 0.0169(4) Uani 1 1 d .
O4 O 0.13617(15) 1.00183(14) 0.40291(13) 0.0168(4) Uani 1 1 d .
O5 O 0.20904(18) 0.86455(16) 0.29542(14) 0.0280(5) Uani 1 1 d .
O6 O 0.31763(16) 0.94673(15) 0.43906(14) 0.0204(4) Uani 1 1 d .
N1 N 0.67005(18) 0.87942(16) 0.85578(15) 0.0133(4) Uani 1 1 d .
N2 N 0.43835(18) 0.66453(17) 0.64563(15) 0.0144(4) Uani 1 1 d .
N3 N 0.39754(19) 0.98256(17) 0.68050(16) 0.0163(4) Uani 1 1 d .
N4 N 0.10648(19) 0.95077(17) 0.68695(16) 0.0162(4) Uani 1 1 d .
N5 N 0.2191(2) 0.93525(18) 0.37568(16) 0.0177(4) Uani 1 1 d .
N6 N 0.72204(19) 0.78266(17) 0.55440(16) 0.0175(4) Uani 1 1 d .
C1 C 0.7755(2) 0.9247(2) 0.8376(2) 0.0168(5) Uani 1 1 d .
H2 H 0.7988 0.9113 0.7677 0.020 Uiso 1 1 calc R
H3 H 0.9235 1.0147 0.9021 0.020 Uiso 1 1 d R
C2 C 0.8504(2) 0.9897(2) 0.9165(2) 0.0206(6) Uani 1 1 d .
C3 C 0.8169(2) 1.0089(2) 1.0190(2) 0.0225(6) Uani 1 1 d .
H4 H 0.8668 1.0539 1.0747 0.027 Uiso 1 1 calc R
C4 C 0.7099(2) 0.9615(2) 1.03864(19) 0.0184(5) Uani 1 1 d .
H5 H 0.6868 0.9728 1.1085 0.022 Uiso 1 1 calc R
C5 C 0.6360(2) 0.8972(2) 0.95641(19) 0.0152(5) Uani 1 1 d .
C6 C 0.5216(2) 0.8419(2) 0.96721(19) 0.0147(5) Uani 1 1 d .
C7 C 0.4726(2) 0.8496(2) 1.0641(2) 0.0196(5) Uani 1 1 d .
H8 H 0.5126 0.8939 1.1261 0.024 Uiso 1 1 calc R
C8 C 0.3657(3) 0.7926(2) 1.0694(2) 0.0225(6) Uani 1 1 d .
H9 H 0.3322 0.7977 1.1349 0.027 Uiso 1 1 calc R
C9 C 0.3075(3) 0.7275(2) 0.9780(2) 0.0229(6) Uani 1 1 d .
H10 H 0.2353 0.6868 0.9817 0.027 Uiso 1 1 calc R
C10 C 0.3551(2) 0.7220(2) 0.8812(2) 0.0188(5) Uani 1 1 d .
H11 H 0.3136 0.6785 0.8195 0.023 Uiso 1 1 calc R
C11 C 0.4626(2) 0.7791(2) 0.87276(19) 0.0143(5) Uani 1 1 d .
C12 C 0.6331(2) 0.6341(2) 0.77074(19) 0.0147(5) Uani 1 1 d .
C13 C 0.7372(2) 0.6200(2) 0.8372(2) 0.0205(5) Uani 1 1 d .
H13 H 0.7788 0.6838 0.8788 0.025 Uiso 1 1 calc R
C14 C 0.7803(3) 0.5144(2) 0.8431(2) 0.0250(6) Uani 1 1 d .
H14 H 0.8514 0.5069 0.8882 0.030 Uiso 1 1 calc R
C15 C 0.7210(3) 0.4194(2) 0.7842(2) 0.0261(6) Uani 1 1 d .
H15 H 0.7522 0.3475 0.7880 0.031 Uiso 1 1 calc R
C16 C 0.6162(3) 0.4298(2) 0.7197(2) 0.0231(6) Uani 1 1 d .
H16 H 0.5743 0.3652 0.6800 0.028 Uiso 1 1 calc R
C17 C 0.5724(2) 0.5365(2) 0.71360(19) 0.0169(5) Uani 1 1 d .
C18 C 0.4633(2) 0.5545(2) 0.64526(19) 0.0164(5) Uani 1 1 d .
C19 C 0.3873(2) 0.4709(2) 0.5834(2) 0.0235(6) Uani 1 1 d .
H19 H 0.4041 0.3946 0.5842 0.028 Uiso 1 1 calc R
C20 C 0.2886(2) 0.4981(2) 0.5214(2) 0.0258(6) Uani 1 1 d .
H20 H 0.2375 0.4411 0.4789 0.031 Uiso 1 1 calc R
C21 C 0.2644(2) 0.6102(2) 0.5216(2) 0.0235(6) Uani 1 1 d .
H21 H 0.1967 0.6310 0.4791 0.028 Uiso 1 1 calc R
C22 C 0.3409(2) 0.6906(2) 0.5848(2) 0.0186(5) Uani 1 1 d .
H22 H 0.3240 0.7672 0.5855 0.022 Uiso 1 1 calc R
C23 C 0.6624(2) 0.78136(19) 0.62319(19) 0.0137(5) Uani 1 1 d .
C24 C 0.4590(2) 0.9136(2) 0.70607(18) 0.0133(5) Uani 1 1 d .
C1S C 0.0163(3) 0.5088(2) 0.6478(2) 0.0264(6) Uani 1 1 d .
C2S C 0.0099(3) 0.6276(2) 0.6914(3) 0.0364(8) Uani 1 1 d .
H2S1 H 0.0403 0.6412 0.7664 0.055 Uiso 1 1 calc R
H2S2 H -0.0744 0.6511 0.6839 0.055 Uiso 1 1 calc R
H2S3 H 0.0595 0.6703 0.6533 0.055 Uiso 1 1 calc R
C3S C 0.0241(3) 0.2704(3) 0.8766(3) 0.0549(10) Uani 1 1 d .
H3S1 H 0.0925 0.2223 0.8892 0.082 Uiso 1 1 calc R
H3S2 H -0.0173 0.2436 0.8061 0.082 Uiso 1 1 calc R
H3S3 H -0.0328 0.2686 0.9298 0.082 Uiso 1 1 calc R
C4S C 0.0684(3) 0.3850(3) 0.8839(3) 0.0393(8) Uani 1 1 d .
C5S C 0.3958(3) 1.4068(2) 0.9005(2) 0.0254(6) Uani 1 1 d .
C6S C 0.3417(2) 1.3242(2) 0.8104(2) 0.0192(5) Uani 1 1 d .
N1S N 0.0217(2) 0.4159(2) 0.6126(2) 0.0329(6) Uani 1 1 d .
N2S N 0.1037(3) 0.4748(3) 0.8911(2) 0.0465(8) Uani 1 1 d .
N3S N 0.2992(2) 1.26009(18) 0.74025(17) 0.0221(5) Uani 1 1 d .
O1S O 0.05463(15) 1.18404(14) 0.56539(13) 0.0166(4) Uani 1 1 d .
O2S O 0.46781(16) 1.15766(15) 0.57661(15) 0.0223(4) 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'
Nd Nd -0.1943 3.0179 '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 C24 92.15(9) . .
C23 Ir1 C12 89.68(9) . .
C24 Ir1 C12 173.11(9) . .
C23 Ir1 C11 174.14(9) . .
C24 Ir1 C11 91.27(9) . .
C12 Ir1 C11 87.47(9) . .
C23 Ir1 N1 94.97(9) . .
C24 Ir1 N1 92.76(8) . .
C12 Ir1 N1 93.69(9) . .
C11 Ir1 N1 80.12(9) . .
C23 Ir1 N2 90.95(8) . .
C24 Ir1 N2 93.42(9) . .
C12 Ir1 N2 79.91(9) . .
C11 Ir1 N2 93.59(9) . .
N1 Ir1 N2 171.28(8) . .
O1S Nd1 O6 122.53(6) . .
O1S Nd1 O3 85.17(6) . .
O6 Nd1 O3 74.61(6) . .
O1S Nd1 O2S 134.32(6) . .
O6 Nd1 O2S 79.49(6) . .
O3 Nd1 O2S 140.42(6) . .
O1S Nd1 N3 148.60(6) . .
O6 Nd1 N3 76.75(6) . .
O3 Nd1 N3 76.19(6) . .
O2S Nd1 N3 69.03(6) . .
O1S Nd1 N6 77.08(6) . 2_676
O6 Nd1 N6 82.49(6) . 2_676
O3 Nd1 N6 136.95(6) . 2_676
O2S Nd1 N6 66.13(6) . 2_676
N3 Nd1 N6 133.16(7) . 2_676
O1S Nd1 O1 75.42(6) . .
O6 Nd1 O1 121.89(6) . .
O3 Nd1 O1 50.60(5) . .
O2S Nd1 O1 130.08(6) . .
N3 Nd1 O1 73.21(6) . .
N6 Nd1 O1 150.42(6) 2_676 .
O1S Nd1 O4 72.22(5) . .
O6 Nd1 O4 50.35(5) . .
O3 Nd1 O4 65.85(5) . .
O2S Nd1 O4 117.09(6) . .
N3 Nd1 O4 120.28(6) . .
N6 Nd1 O4 71.42(6) 2_676 .
O1 Nd1 O4 109.67(5) . .
O1S Nd1 N3S 83.28(6) . .
O6 Nd1 N3S 151.41(7) . .
O3 Nd1 N3S 123.79(6) . .
O2S Nd1 N3S 72.93(7) . .
N3 Nd1 N3S 86.38(7) . .
N6 Nd1 N3S 92.94(7) 2_676 .
O1 Nd1 N3S 73.26(6) . .
O4 Nd1 N3S 153.19(6) . .
O1S Nd1 N4 80.10(6) . .
O6 Nd1 N4 98.30(6) . .
O3 Nd1 N4 25.57(5) . .
O2S Nd1 N4 140.56(6) . .
N3 Nd1 N4 72.14(6) . .
N6 Nd1 N4 153.18(6) 2_676 .
O1 Nd1 N4 25.06(5) . .
O4 Nd1 N4 88.36(6) . .
N3S Nd1 N4 98.23(6) . .
O1S Nd1 N5 97.18(6) . .
O6 Nd1 N5 25.43(6) . .
O3 Nd1 N5 67.11(5) . .
O2S Nd1 N5 99.49(6) . .
N3 Nd1 N5 98.46(6) . .
N6 Nd1 N5 76.53(6) 2_676 .
O1 Nd1 N5 117.54(6) . .
O4 Nd1 N5 24.96(6) . .
N3S Nd1 N5 169.01(6) . .
N4 Nd1 N5 92.65(6) . .
N4 O1 Nd1 96.42(13) . .
N4 O3 Nd1 97.12(13) . .
N5 O4 Nd1 95.13(13) . .
N5 O6 Nd1 98.89(13) . .
C1 N1 C5 119.3(2) . .
C1 N1 Ir1 124.64(16) . .
C5 N1 Ir1 116.04(16) . .
C22 N2 C18 119.2(2) . .
C22 N2 Ir1 124.60(17) . .
C18 N2 Ir1 116.24(16) . .
C24 N3 Nd1 164.78(18) . .
O2 N4 O1 123.0(2) . .
O2 N4 O3 121.3(2) . .
O1 N4 O3 115.73(19) . .
O2 N4 Nd1 176.21(17) . .
O1 N4 Nd1 58.52(11) . .
O3 N4 Nd1 57.31(11) . .
O5 N5 O4 123.2(2) . .
O5 N5 O6 121.3(2) . .
O4 N5 O6 115.47(19) . .
O5 N5 Nd1 175.57(17) . .
O4 N5 Nd1 59.91(11) . .
O6 N5 Nd1 55.68(11) . .
C23 N6 Nd1 137.03(19) . 2_676
N1 C1 C2 122.5(2) . .
N1 C1 H2 118.8 . .
C2 C1 H2 118.8 . .
C1 C2 C3 118.9(2) . .
C1 C2 H3 119.9 . .
C3 C2 H3 121.0 . .
C4 C3 C2 119.0(2) . .
C4 C3 H4 120.5 . .
C2 C3 H4 120.5 . .
C3 C4 C5 120.3(2) . .
C3 C4 H5 119.8 . .
C5 C4 H5 119.8 . .
N1 C5 C4 120.0(2) . .
N1 C5 C6 114.6(2) . .
C4 C5 C6 125.5(2) . .
C7 C6 C11 121.5(2) . .
C7 C6 C5 122.8(2) . .
C11 C6 C5 115.6(2) . .
C8 C7 C6 119.9(2) . .
C8 C7 H8 120.0 . .
C6 C7 H8 120.0 . .
C7 C8 C9 119.7(2) . .
C7 C8 H9 120.2 . .
C9 C8 H9 120.2 . .
C10 C9 C8 120.2(2) . .
C10 C9 H10 119.9 . .
C8 C9 H10 119.9 . .
C9 C10 C11 121.6(2) . .
C9 C10 H11 119.2 . .
C11 C10 H11 119.2 . .
C10 C11 C6 116.9(2) . .
C10 C11 Ir1 129.35(18) . .
C6 C11 Ir1 113.64(17) . .
C13 C12 C17 117.2(2) . .
C13 C12 Ir1 128.85(19) . .
C17 C12 Ir1 113.96(18) . .
C14 C13 C12 121.0(3) . .
C14 C13 H13 119.5 . .
C12 C13 H13 119.5 . .
C13 C14 C15 120.9(3) . .
C13 C14 H14 119.5 . .
C15 C14 H14 119.5 . .
C16 C15 C14 119.7(3) . .
C16 C15 H15 120.1 . .
C14 C15 H15 120.1 . .
C15 C16 C17 119.5(3) . .
C15 C16 H16 120.3 . .
C17 C16 H16 120.3 . .
C16 C17 C12 121.7(2) . .
C16 C17 C18 122.7(2) . .
C12 C17 C18 115.7(2) . .
N2 C18 C19 119.9(2) . .
N2 C18 C17 114.2(2) . .
C19 C18 C17 125.9(2) . .
C20 C19 C18 120.6(3) . .
C20 C19 H19 119.7 . .
C18 C19 H19 119.7 . .
C19 C20 C21 119.2(2) . .
C19 C20 H20 120.4 . .
C21 C20 H20 120.4 . .
C22 C21 C20 118.6(3) . .
C22 C21 H21 120.7 . .
C20 C21 H21 120.7 . .
N2 C22 C21 122.6(2) . .
N2 C22 H22 118.7 . .
C21 C22 H22 118.7 . .
N6 C23 Ir1 179.0(2) . .
N3 C24 Ir1 174.1(2) . .
N1S C1S C2S 179.2(3) . .
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 179.0(4) . .
N3S C6S C5S 179.8(3) . .
C6S N3S Nd1 166.9(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C23 2.041(3) .
Ir1 C24 2.050(2) .
Ir1 C12 2.054(2) .
Ir1 C11 2.056(2) .
Ir1 N1 2.057(2) .
Ir1 N2 2.059(2) .
Nd1 O1S 2.4520(17) .
Nd1 O6 2.4869(17) .
Nd1 O3 2.5214(17) .
Nd1 O2S 2.5221(18) .
Nd1 N3 2.531(2) .
Nd1 N6 2.535(2) 2_676
Nd1 O1 2.5514(17) .
Nd1 O4 2.5843(17) .
Nd1 N3S 2.619(2) .
Nd1 N4 2.973(2) .
Nd1 N5 2.975(2) .
O1 N4 1.267(3) .
O2 N4 1.216(3) .
O3 N4 1.293(3) .
O4 N5 1.260(3) .
O5 N5 1.217(3) .
O6 N5 1.293(3) .
N1 C1 1.350(3) .
N1 C5 1.370(3) .
N2 C22 1.349(3) .
N2 C18 1.368(3) .
N3 C24 1.158(3) .
N6 C23 1.161(3) .
N6 Nd1 2.535(2) 2_676
C1 C2 1.377(3) .
C1 H2 0.9500 .
C2 C3 1.390(4) .
C2 H3 0.9118 .
C3 C4 1.383(4) .
C3 H4 0.9500 .
C4 C5 1.393(3) .
C4 H5 0.9500 .
C5 C6 1.465(3) .
C6 C7 1.402(3) .
C6 C11 1.416(3) .
C7 C8 1.385(4) .
C7 H8 0.9500 .
C8 C9 1.396(4) .
C8 H9 0.9500 .
C9 C10 1.396(4) .
C9 H10 0.9500 .
C10 C11 1.401(4) .
C10 H11 0.9500 .
C12 C13 1.403(4) .
C12 C17 1.409(3) .
C13 C14 1.385(4) .
C13 H13 0.9500 .
C14 C15 1.388(4) .
C14 H14 0.9500 .
C15 C16 1.385(4) .
C15 H15 0.9500 .
C16 C17 1.401(4) .
C16 H16 0.9500 .
C17 C18 1.470(4) .
C18 C19 1.397(4) .
C19 C20 1.372(4) .
C19 H19 0.9500 .
C20 C21 1.390(4) .
C20 H20 0.9500 .
C21 C22 1.384(4) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C1S N1S 1.144(4) .
C1S C2S 1.456(4) .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
C3S C4S 1.461(5) .
C3S H3S1 0.9800 .
C3S H3S2 0.9800 .
C3S H3S3 0.9800 .
C4S N2S 1.144(5) .
C5S C6S 1.470(4) .
C6S N3S 1.145(3) .
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 Nd1 O1 N4 97.87(13) .
O6 Nd1 O1 N4 -21.65(15) .
O3 Nd1 O1 N4 2.08(12) .
O2S Nd1 O1 N4 -125.69(13) .
N3 Nd1 O1 N4 -83.63(13) .
N6 Nd1 O1 N4 120.03(15) 2_676
O4 Nd1 O1 N4 33.21(14) .
N3S Nd1 O1 N4 -174.88(14) .
N5 Nd1 O1 N4 7.29(15) .
O1S Nd1 O3 N4 -77.12(13) .
O6 Nd1 O3 N4 157.22(14) .
O2S Nd1 O3 N4 106.27(14) .
N3 Nd1 O3 N4 77.42(13) .
N6 Nd1 O3 N4 -142.34(13) 2_676
O1 Nd1 O3 N4 -2.04(12) .
O4 Nd1 O3 N4 -149.79(14) .
N3S Nd1 O3 N4 1.47(15) .
N5 Nd1 O3 N4 -177.02(14) .
O1S Nd1 O4 N5 179.99(14) .
O6 Nd1 O4 N5 2.33(12) .
O3 Nd1 O4 N5 -87.32(14) .
O2S Nd1 O4 N5 48.69(14) .
N3 Nd1 O4 N5 -31.72(15) .
N6 Nd1 O4 N5 98.04(14) 2_676
O1 Nd1 O4 N5 -113.29(13) .
N3S Nd1 O4 N5 155.02(15) .
N4 Nd1 O4 N5 -99.87(13) .
O1S Nd1 O6 N5 -4.93(16) .
O3 Nd1 O6 N5 68.86(13) .
O2S Nd1 O6 N5 -141.35(14) .
N3 Nd1 O6 N5 147.93(14) .
N6 Nd1 O6 N5 -74.35(14) 2_676
O1 Nd1 O6 N5 87.67(14) .
O4 Nd1 O6 N5 -2.29(12) .
N3S Nd1 O6 N5 -156.67(15) .
N4 Nd1 O6 N5 78.59(14) .
C23 Ir1 N1 C1 2.0(2) .
C24 Ir1 N1 C1 -90.4(2) .
C12 Ir1 N1 C1 92.0(2) .
C11 Ir1 N1 C1 178.8(2) .
N2 Ir1 N1 C1 134.5(5) .
C23 Ir1 N1 C5 -176.42(17) .
C24 Ir1 N1 C5 91.18(17) .
C12 Ir1 N1 C5 -86.42(17) .
C11 Ir1 N1 C5 0.36(17) .
N2 Ir1 N1 C5 -43.9(6) .
C23 Ir1 N2 C22 -90.5(2) .
C24 Ir1 N2 C22 1.7(2) .
C12 Ir1 N2 C22 180.0(2) .
C11 Ir1 N2 C22 93.2(2) .
N1 Ir1 N2 C22 136.7(5) .
C23 Ir1 N2 C18 90.00(18) .
C24 Ir1 N2 C18 -177.79(17) .
C12 Ir1 N2 C18 0.49(17) .
C11 Ir1 N2 C18 -86.29(18) .
N1 Ir1 N2 C18 -42.8(6) .
O1S Nd1 N3 C24 113.2(7) .
O6 Nd1 N3 C24 -19.2(7) .
O3 Nd1 N3 C24 57.9(7) .
O2S Nd1 N3 C24 -102.9(7) .
N6 Nd1 N3 C24 -85.3(7) 2_676
O1 Nd1 N3 C24 110.4(7) .
O4 Nd1 N3 C24 7.1(8) .
N3S Nd1 N3 C24 -176.0(7) .
N4 Nd1 N3 C24 84.2(7) .
N5 Nd1 N3 C24 -5.9(7) .
Nd1 O1 N4 O2 175.9(2) .
Nd1 O1 N4 O3 -3.5(2) .
Nd1 O3 N4 O2 -175.84(19) .
Nd1 O3 N4 O1 3.5(2) .
O1S Nd1 N4 O2 169(2) .
O6 Nd1 N4 O2 47(2) .
O3 Nd1 N4 O2 69(2) .
O2S Nd1 N4 O2 -36(2) .
N3 Nd1 N4 O2 -26(2) .
N6 Nd1 N4 O2 137(2) 2_676
O1 Nd1 N4 O2 -114(2) .
O4 Nd1 N4 O2 97(2) .
N3S Nd1 N4 O2 -109(2) .
N5 Nd1 N4 O2 72(2) .
O1S Nd1 N4 O1 -76.70(13) .
O6 Nd1 N4 O1 161.55(13) .
O3 Nd1 N4 O1 -176.3(2) .
O2S Nd1 N4 O1 78.03(16) .
N3 Nd1 N4 O1 88.43(13) .
N6 Nd1 N4 O1 -108.69(17) 2_676
O4 Nd1 N4 O1 -148.94(13) .
N3S Nd1 N4 O1 4.96(14) .
N5 Nd1 N4 O1 -173.53(13) .
O1S Nd1 N4 O3 99.58(13) .
O6 Nd1 N4 O3 -22.17(13) .
O2S Nd1 N4 O3 -105.69(14) .
N3 Nd1 N4 O3 -95.29(13) .
N6 Nd1 N4 O3 67.60(19) 2_676
O1 Nd1 N4 O3 176.3(2) .
O4 Nd1 N4 O3 27.34(13) .
N3S Nd1 N4 O3 -178.76(13) .
N5 Nd1 N4 O3 2.75(13) .
Nd1 O4 N5 O5 176.3(2) .
Nd1 O4 N5 O6 -3.8(2) .
Nd1 O6 N5 O5 -176.16(19) .
Nd1 O6 N5 O4 4.0(2) .
O1S Nd1 N5 O5 -136(2) .
O6 Nd1 N5 O5 48(2) .
O3 Nd1 N5 O5 -55(2) .
O2S Nd1 N5 O5 86(2) .
N3 Nd1 N5 O5 16(2) .
N6 Nd1 N5 O5 149(2) 2_676
O1 Nd1 N5 O5 -59(2) .
O4 Nd1 N5 O5 -136(2) .
N3S Nd1 N5 O5 132(2) .
N4 Nd1 N5 O5 -56(2) .
O1S Nd1 N5 O4 -0.01(14) .
O6 Nd1 N5 O4 -175.8(2) .
O3 Nd1 N5 O4 81.63(13) .
O2S Nd1 N5 O4 -137.32(13) .
N3 Nd1 N5 O4 152.68(13) .
N6 Nd1 N5 O4 -74.83(14) 2_676
O1 Nd1 N5 O4 77.26(14) .
N3S Nd1 N5 O4 -91.8(4) .
N4 Nd1 N5 O4 80.35(13) .
O1S Nd1 N5 O6 175.82(13) .
O3 Nd1 N5 O6 -102.55(14) .
O2S Nd1 N5 O6 38.50(14) .
N3 Nd1 N5 O6 -31.50(14) .
N6 Nd1 N5 O6 101.00(14) 2_676
O1 Nd1 N5 O6 -106.92(14) .
O4 Nd1 N5 O6 175.8(2) .
N3S Nd1 N5 O6 84.0(4) .
N4 Nd1 N5 O6 -103.83(14) .
C5 N1 C1 C2 -0.7(4) .
Ir1 N1 C1 C2 -179.06(19) .
N1 C1 C2 C3 0.4(4) .
C1 C2 C3 C4 0.5(4) .
C2 C3 C4 C5 -1.2(4) .
C1 N1 C5 C4 0.0(3) .
Ir1 N1 C5 C4 178.52(18) .
C1 N1 C5 C6 -178.6(2) .
Ir1 N1 C5 C6 -0.1(3) .
C3 C4 C5 N1 0.9(4) .
C3 C4 C5 C6 179.3(2) .
N1 C5 C6 C7 179.5(2) .
C4 C5 C6 C7 1.0(4) .
N1 C5 C6 C11 -0.4(3) .
C4 C5 C6 C11 -178.9(2) .
C11 C6 C7 C8 1.8(4) .
C5 C6 C7 C8 -178.1(2) .
C6 C7 C8 C9 0.1(4) .
C7 C8 C9 C10 -1.5(4) .
C8 C9 C10 C11 1.2(4) .
C9 C10 C11 C6 0.6(4) .
C9 C10 C11 Ir1 177.19(19) .
C7 C6 C11 C10 -2.1(4) .
C5 C6 C11 C10 177.8(2) .
C7 C6 C11 Ir1 -179.20(19) .
C5 C6 C11 Ir1 0.7(3) .
C23 Ir1 C11 C10 -144.0(8) .
C24 Ir1 C11 C10 90.2(2) .
C12 Ir1 C11 C10 -83.1(2) .
N1 Ir1 C11 C10 -177.3(2) .
N2 Ir1 C11 C10 -3.4(2) .
C23 Ir1 C11 C6 32.7(10) .
C24 Ir1 C11 C6 -93.16(18) .
C12 Ir1 C11 C6 93.62(18) .
N1 Ir1 C11 C6 -0.58(17) .
N2 Ir1 C11 C6 173.34(18) .
C23 Ir1 C12 C13 88.5(2) .
C24 Ir1 C12 C13 -166.0(7) .
C11 Ir1 C12 C13 -86.3(2) .
N1 Ir1 C12 C13 -6.4(2) .
N2 Ir1 C12 C13 179.6(2) .
C23 Ir1 C12 C17 -90.74(18) .
C24 Ir1 C12 C17 14.7(8) .
C11 Ir1 C12 C17 94.38(18) .
N1 Ir1 C12 C17 174.30(18) .
N2 Ir1 C12 C17 0.28(17) .
C17 C12 C13 C14 2.2(4) .
Ir1 C12 C13 C14 -177.1(2) .
C12 C13 C14 C15 -0.6(4) .
C13 C14 C15 C16 -1.1(4) .
C14 C15 C16 C17 1.0(4) .
C15 C16 C17 C12 0.6(4) .
C15 C16 C17 C18 178.6(2) .
C13 C12 C17 C16 -2.2(4) .
Ir1 C12 C17 C16 177.17(19) .
C13 C12 C17 C18 179.7(2) .
Ir1 C12 C17 C18 -1.0(3) .
C22 N2 C18 C19 -0.8(3) .
Ir1 N2 C18 C19 178.72(18) .
C22 N2 C18 C17 179.4(2) .
Ir1 N2 C18 C17 -1.1(3) .
C16 C17 C18 N2 -176.7(2) .
C12 C17 C18 N2 1.4(3) .
C16 C17 C18 C19 3.4(4) .
C12 C17 C18 C19 -178.5(2) .
N2 C18 C19 C20 1.1(4) .
C17 C18 C19 C20 -179.1(2) .
C18 C19 C20 C21 -0.6(4) .
C19 C20 C21 C22 -0.2(4) .
C18 N2 C22 C21 0.0(4) .
Ir1 N2 C22 C21 -179.4(2) .
C20 C21 C22 N2 0.5(4) .
Nd1 N6 C23 Ir1 43(12) 2_676
C24 Ir1 C23 N6 -38(12) .
C12 Ir1 C23 N6 136(12) .
C11 Ir1 C23 N6 -163(12) .
N1 Ir1 C23 N6 -131(12) .
N2 Ir1 C23 N6 56(12) .
Nd1 N3 C24 Ir1 -33(3) .
C23 Ir1 C24 N3 96(2) .
C12 Ir1 C24 N3 -10(3) .
C11 Ir1 C24 N3 -89(2) .
N1 Ir1 C24 N3 -169(2) .
N2 Ir1 C24 N3 5(2) .
C5S C6S N3S Nd1 177(100) .
O1S Nd1 N3S C6S -174.2(9) .
O6 Nd1 N3S C6S -17.9(10) .
O3 Nd1 N3S C6S 106.3(9) .
O2S Nd1 N3S C6S -33.6(9) .
N3 Nd1 N3S C6S 35.5(9) .
N6 Nd1 N3S C6S -97.5(9) 2_676
O1 Nd1 N3S C6S 109.1(9) .
O4 Nd1 N3S C6S -150.3(9) .
N4 Nd1 N3S C6S 106.9(9) .
N5 Nd1 N3S C6S -81.0(10) .
