#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:36:42 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179486 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/83/4338359.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_4338359
loop_
_publ_author_name
'Massue, Julien'
'Olesiak-Banska, Joanna'
'Jeanneau, Erwann'
'Aronica, Christophe'
'Matczyszyn, Katarzyna'
'Samoc, Marek'
'Monnereau, Cyrille'
'Andraud, Chantal'
_publ_section_title
;
 Remarkable effect of iridium cyclometalation on the nonlinear absorption
 properties of a quadrupolar imine ligand.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10705
_journal_page_last               10707
_journal_paper_doi               10.1021/ic4012313
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C72 H110 Cl2 Ir2 N4'
_chemical_formula_sum            'C72 H110 Cl2 Ir2 N4'
_chemical_formula_weight         1487.04
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 98.303(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3241(9)
_cell_length_b                   17.4300(10)
_cell_length_c                   26.864(2)
_cell_measurement_reflns_used    9096
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.4401
_cell_measurement_theta_min      3.3666
_cell_volume                     7100.1(8)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            39249
_diffrn_reflns_theta_full        26.465
_diffrn_reflns_theta_max         29.503
_diffrn_reflns_theta_min         3.373
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.861
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       purple
_exptl_crystal_F_000             3032
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.088
_refine_diff_density_max         5.79
_refine_diff_density_min         -5.57
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         16947
_refine_ls_number_restraints     902
_refine_ls_R_factor_all          0.1692
_refine_ls_R_factor_gt           0.0707
_refine_ls_shift/su_max          0.0006681
_refine_ls_shift/su_mean         0.0000097
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.336E+05 0.475E+05 0.247E+05 0.852E+04 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1694
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1694
_reflns_limit_h_max              20
_reflns_limit_h_min              -21
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              36
_reflns_limit_l_min              0
_reflns_number_gt                7792
_reflns_number_total             16975
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.42
_oxford_diffrn_Wilson_scale      3.54
_oxford_refine_ls_r_factor_ref   0.1692
_oxford_refine_ls_scale          5.90(8)
_oxford_reflns_number_all        16947
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_cod_data_source_file            ic4012313_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               4338359
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) H   ( 132,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) H   ( 142,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) H   ( 152,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) H   ( 162,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) H   ( 172,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) H   ( 182,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) H   ( 192,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) H   ( 202,X'S) H   ( 203,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) H   ( 212,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) H   ( 222,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) H   ( 232,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) H   ( 242,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) H   ( 252,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) H   ( 262,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) H   ( 272,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) H   ( 282,X'S) H   ( 283,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 362,X'S) H   ( 363,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) H   ( 372,X'S) H   ( 373,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) H   ( 382,X'S) H   ( 383,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) H   ( 392,X'S) H   ( 393,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) H   ( 402,X'S) H   ( 403,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) H   ( 532,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) H   ( 542,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) H   ( 552,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) H   ( 562,X'S) 
RIDE C   (  57,X'S) H   ( 571,X'S) H   ( 572,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) H   ( 582,X'S) 
RIDE C   (  59,X'S) H   ( 591,X'S) H   ( 592,X'S) 
RIDE C   (  60,X'S) H   ( 601,X'S) H   ( 602,X'S) H   ( 603,X'S) 
RIDE C   (  61,X'S) H   ( 611,X'S) H   ( 612,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) H   ( 622,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) H   ( 632,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) H   ( 642,X'S) 
RIDE C   (  65,X'S) H   ( 651,X'S) H   ( 652,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) H   ( 662,X'S) 
RIDE C   (  67,X'S) H   ( 671,X'S) H   ( 672,X'S) 
RIDE C   (  68,X'S) H   ( 681,X'S) H   ( 682,X'S) H   ( 683,X'S) 
RIDE C   (  69,X'S) H   ( 691,X'S) 
RIDE C   (  70,X'S) H   ( 701,X'S) 
RIDE C   (  76,X'S) H   ( 761,X'S) H   ( 762,X'S) H   ( 763,X'S) 
RIDE C   (  77,X'S) H   ( 771,X'S) H   ( 772,X'S) H   ( 773,X'S) 
RIDE C   (  78,X'S) H   ( 781,X'S) H   ( 782,X'S) H   ( 783,X'S) 
RIDE C   (  79,X'S) H   ( 791,X'S) H   ( 792,X'S) H   ( 793,X'S) 
RIDE C   (  80,X'S) H   ( 801,X'S) H   ( 802,X'S) H   ( 803,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
DISTANCE 1.550000 , 0.010000 = C(13) TO C(14) 
DISTANCE 1.550000 , 0.010000 = C(14) TO C(15) 
DISTANCE 1.550000 , 0.010000 = C(15) TO C(16) 
DISTANCE 1.550000 , 0.010000 = C(16) TO C(17) 
DISTANCE 1.550000 , 0.010000 = C(17) TO C(18) 
DISTANCE 1.550000 , 0.010000 = C(18) TO C(19) 
DISTANCE 1.550000 , 0.010000 = C(19) TO C(20) 
DISTANCE 1.550000 , 0.010000 = C(21) TO C(22) 
DISTANCE 1.550000 , 0.010000 = C(22) TO C(23) 
DISTANCE 1.550000 , 0.010000 = C(23) TO C(24) 
DISTANCE 1.550000 , 0.010000 = C(24) TO C(25) 
DISTANCE 1.550000 , 0.010000 = C(25) TO C(26) 
DISTANCE 1.550000 , 0.010000 = C(26) TO C(27) 
DISTANCE 1.550000 , 0.010000 = C(27) TO C(28) 
DISTANCE 1.550000 , 0.010000 = C(53) TO C(54) 
DISTANCE 1.550000 , 0.010000 = C(54) TO C(55) 
DISTANCE 1.550000 , 0.010000 = C(55) TO C(56) 
DISTANCE 1.550000 , 0.010000 = C(56) TO C(57) 
DISTANCE 1.550000 , 0.010000 = C(57) TO C(58) 
DISTANCE 1.550000 , 0.010000 = C(58) TO C(59) 
DISTANCE 1.550000 , 0.010000 = C(59) TO C(60) 
DISTANCE 1.550000 , 0.010000 = C(61) TO C(62) 
DISTANCE 1.550000 , 0.010000 = C(62) TO C(63) 
DISTANCE 1.550000 , 0.010000 = C(63) TO C(64) 
DISTANCE 1.550000 , 0.010000 = C(64) TO C(65) 
DISTANCE 1.550000 , 0.010000 = C(65) TO C(66) 
DISTANCE 1.550000 , 0.010000 = C(66) TO C(67) 
DISTANCE 1.550000 , 0.010000 = C(67) TO C(68) 
REM   DELU   START (DO NOT REMOVE THIS LINE) 
VIBR .0, 0.00100 = IR(1) TO CL(2) 
VIBR .0, 0.00100 = IR(1) TO N(3) 
VIBR .0, 0.00100 = IR(1) TO C(6) 
VIBR .0, 0.00100 = IR(1) TO C(31) 
VIBR .0, 0.00100 = IR(1) TO C(32) 
VIBR .0, 0.00100 = IR(1) TO C(33) 
VIBR .0, 0.00100 = IR(1) TO C(34) 
VIBR .0, 0.00100 = IR(1) TO C(35) 
VIBR .0, 0.00200 = N(3) TO CL(2) 
VIBR .0, 0.00200 = C(6) TO CL(2) 
VIBR .0, 0.00200 = C(6) TO N(3) 
VIBR .0, 0.00200 = C(31) TO CL(2) 
VIBR .0, 0.00200 = C(31) TO N(3) 
VIBR .0, 0.00200 = C(31) TO C(6) 
VIBR .0, 0.00200 = C(32) TO CL(2) 
VIBR .0, 0.00200 = C(32) TO N(3) 
VIBR .0, 0.00200 = C(32) TO C(6) 
VIBR .0, 0.00200 = C(32) TO C(31) 
VIBR .0, 0.00200 = C(33) TO CL(2) 
VIBR .0, 0.00200 = C(33) TO N(3) 
VIBR .0, 0.00200 = C(33) TO C(6) 
VIBR .0, 0.00200 = C(33) TO C(31) 
VIBR .0, 0.00200 = C(33) TO C(32) 
VIBR .0, 0.00200 = C(34) TO CL(2) 
VIBR .0, 0.00200 = C(34) TO N(3) 
VIBR .0, 0.00200 = C(34) TO C(6) 
VIBR .0, 0.00200 = C(34) TO C(31) 
VIBR .0, 0.00200 = C(34) TO C(32) 
VIBR .0, 0.00200 = C(34) TO C(33) 
VIBR .0, 0.00200 = C(35) TO CL(2) 
VIBR .0, 0.00200 = C(35) TO N(3) 
VIBR .0, 0.00200 = C(35) TO C(6) 
VIBR .0, 0.00200 = C(35) TO C(31) 
VIBR .0, 0.00200 = C(35) TO C(32) 
VIBR .0, 0.00200 = C(35) TO C(33) 
VIBR .0, 0.00200 = C(35) TO C(34) 
VIBR .0, 0.00100 = N(3) TO C(4) 
VIBR .0, 0.00100 = N(3) TO C(8) 
VIBR .0, 0.00200 = C(4) TO IR(1) 
VIBR .0, 0.00200 = C(8) TO IR(1) 
VIBR .0, 0.00200 = C(8) TO C(4) 
VIBR .0, 0.00100 = C(4) TO C(5) 
VIBR .0, 0.00200 = C(5) TO N(3) 
VIBR .0, 0.00100 = C(5) TO C(7,-1,1,1,1,1) 
VIBR .0, 0.00100 = C(5) TO C(6) 
VIBR .0, 0.00200 = C(7,-1,1,1,1,1) TO C(4) 
VIBR .0, 0.00200 = C(6) TO C(4) 
VIBR .0, 0.00200 = C(6) TO C(7,-1,1,1,1,1) 
VIBR .0, 0.00100 = C(6) TO C(7) 
VIBR .0, 0.00200 = IR(1) TO C(5) 
VIBR .0, 0.00200 = C(7) TO C(5) 
VIBR .0, 0.00200 = C(7) TO IR(1) 
VIBR .0, 0.00200 = C(6) TO C(5,-1,1,1,1,1) 
VIBR .0, 0.00100 = C(8) TO C(9) 
VIBR .0, 0.00100 = C(8) TO C(30) 
VIBR .0, 0.00200 = C(9) TO N(3) 
VIBR .0, 0.00200 = C(30) TO N(3) 
VIBR .0, 0.00200 = C(30) TO C(9) 
VIBR .0, 0.00100 = C(9) TO C(10) 
VIBR .0, 0.00200 = C(10) TO C(8) 
VIBR .0, 0.00100 = C(10) TO C(11) 
VIBR .0, 0.00200 = C(11) TO C(9) 
VIBR .0, 0.00100 = C(11) TO N(12) 
VIBR .0, 0.00100 = C(11) TO C(29) 
VIBR .0, 0.00200 = N(12) TO C(10) 
VIBR .0, 0.00200 = C(29) TO C(10) 
VIBR .0, 0.00200 = C(29) TO N(12) 
VIBR .0, 0.00100 = N(12) TO C(13) 
VIBR .0, 0.00100 = N(12) TO C(21) 
VIBR .0, 0.00200 = C(13) TO C(11) 
VIBR .0, 0.00200 = C(21) TO C(11) 
VIBR .0, 0.00200 = C(21) TO C(13) 
VIBR .0, 0.00100 = C(13) TO C(14) 
VIBR .0, 0.00200 = C(14) TO N(12) 
VIBR .0, 0.00100 = C(14) TO C(15) 
VIBR .0, 0.00200 = C(15) TO C(13) 
VIBR .0, 0.00100 = C(15) TO C(16) 
VIBR .0, 0.00200 = C(16) TO C(14) 
VIBR .0, 0.00100 = C(16) TO C(17) 
VIBR .0, 0.00200 = C(17) TO C(15) 
VIBR .0, 0.00100 = C(17) TO C(18) 
VIBR .0, 0.00200 = C(18) TO C(16) 
VIBR .0, 0.00100 = C(18) TO C(19) 
VIBR .0, 0.00200 = C(19) TO C(17) 
VIBR .0, 0.00100 = C(19) TO C(20) 
VIBR .0, 0.00200 = C(20) TO C(18) 
VIBR .0, 0.00100 = C(21) TO C(22) 
VIBR .0, 0.00200 = C(22) TO N(12) 
VIBR .0, 0.00100 = C(22) TO C(23) 
VIBR .0, 0.00200 = C(23) TO C(21) 
VIBR .0, 0.00100 = C(23) TO C(24) 
VIBR .0, 0.00200 = C(24) TO C(22) 
VIBR .0, 0.00100 = C(24) TO C(25) 
VIBR .0, 0.00200 = C(25) TO C(23) 
VIBR .0, 0.00100 = C(25) TO C(26) 
VIBR .0, 0.00200 = C(26) TO C(24) 
VIBR .0, 0.00100 = C(26) TO C(27) 
VIBR .0, 0.00200 = C(27) TO C(25) 
VIBR .0, 0.00100 = C(27) TO C(28) 
VIBR .0, 0.00200 = C(28) TO C(26) 
VIBR .0, 0.00100 = C(29) TO C(30) 
VIBR .0, 0.00200 = C(30) TO C(11) 
VIBR .0, 0.00200 = C(8) TO C(29) 
VIBR .0, 0.00100 = C(31) TO C(32) 
VIBR .0, 0.00100 = C(31) TO C(35) 
VIBR .0, 0.00100 = C(31) TO C(40) 
VIBR .0, 0.00200 = C(32) TO IR(1) 
VIBR .0, 0.00200 = C(35) TO IR(1) 
VIBR .0, 0.00200 = C(35) TO C(32) 
VIBR .0, 0.00200 = C(40) TO IR(1) 
VIBR .0, 0.00200 = C(40) TO C(32) 
VIBR .0, 0.00200 = C(40) TO C(35) 
VIBR .0, 0.00100 = C(32) TO C(33) 
VIBR .0, 0.00100 = C(32) TO C(39) 
VIBR .0, 0.00200 = C(31) TO IR(1) 
VIBR .0, 0.00200 = C(33) TO IR(1) 
VIBR .0, 0.00200 = C(33) TO C(31) 
VIBR .0, 0.00200 = C(39) TO IR(1) 
VIBR .0, 0.00200 = C(39) TO C(31) 
VIBR .0, 0.00200 = C(39) TO C(33) 
VIBR .0, 0.00100 = C(33) TO C(34) 
VIBR .0, 0.00100 = C(33) TO C(38) 
VIBR .0, 0.00200 = C(32) TO IR(1) 
VIBR .0, 0.00200 = C(34) TO IR(1) 
VIBR .0, 0.00200 = C(34) TO C(32) 
VIBR .0, 0.00200 = C(38) TO IR(1) 
VIBR .0, 0.00200 = C(38) TO C(32) 
VIBR .0, 0.00200 = C(38) TO C(34) 
VIBR .0, 0.00100 = C(34) TO C(35) 
VIBR .0, 0.00100 = C(34) TO C(37) 
VIBR .0, 0.00200 = C(33) TO IR(1) 
VIBR .0, 0.00200 = C(35) TO IR(1) 
VIBR .0, 0.00200 = C(35) TO C(33) 
VIBR .0, 0.00200 = C(37) TO IR(1) 
VIBR .0, 0.00200 = C(37) TO C(33) 
VIBR .0, 0.00200 = C(37) TO C(35) 
VIBR .0, 0.00100 = C(35) TO C(36) 
VIBR .0, 0.00200 = C(31) TO IR(1) 
VIBR .0, 0.00200 = C(34) TO IR(1) 
VIBR .0, 0.00200 = C(34) TO C(31) 
VIBR .0, 0.00200 = C(36) TO IR(1) 
VIBR .0, 0.00200 = C(36) TO C(31) 
VIBR .0, 0.00200 = C(36) TO C(34) 
VIBR .0, 0.00100 = IR(41) TO CL(42) 
VIBR .0, 0.00100 = IR(41) TO N(43) 
VIBR .0, 0.00100 = IR(41) TO C(46) 
VIBR .0, 0.00100 = IR(41) TO C(71) 
VIBR .0, 0.00100 = IR(41) TO C(72) 
VIBR .0, 0.00100 = IR(41) TO C(73) 
VIBR .0, 0.00100 = IR(41) TO C(74) 
VIBR .0, 0.00100 = IR(41) TO C(75) 
VIBR .0, 0.00200 = N(43) TO CL(42) 
VIBR .0, 0.00200 = C(46) TO CL(42) 
VIBR .0, 0.00200 = C(46) TO N(43) 
VIBR .0, 0.00200 = C(71) TO CL(42) 
VIBR .0, 0.00200 = C(71) TO N(43) 
VIBR .0, 0.00200 = C(71) TO C(46) 
VIBR .0, 0.00200 = C(72) TO CL(42) 
VIBR .0, 0.00200 = C(72) TO N(43) 
VIBR .0, 0.00200 = C(72) TO C(46) 
VIBR .0, 0.00200 = C(72) TO C(71) 
VIBR .0, 0.00200 = C(73) TO CL(42) 
VIBR .0, 0.00200 = C(73) TO N(43) 
VIBR .0, 0.00200 = C(73) TO C(46) 
VIBR .0, 0.00200 = C(73) TO C(71) 
VIBR .0, 0.00200 = C(73) TO C(72) 
VIBR .0, 0.00200 = C(74) TO CL(42) 
VIBR .0, 0.00200 = C(74) TO N(43) 
VIBR .0, 0.00200 = C(74) TO C(46) 
VIBR .0, 0.00200 = C(74) TO C(71) 
VIBR .0, 0.00200 = C(74) TO C(72) 
VIBR .0, 0.00200 = C(74) TO C(73) 
VIBR .0, 0.00200 = C(75) TO CL(42) 
VIBR .0, 0.00200 = C(75) TO N(43) 
VIBR .0, 0.00200 = C(75) TO C(46) 
VIBR .0, 0.00200 = C(75) TO C(71) 
VIBR .0, 0.00200 = C(75) TO C(72) 
VIBR .0, 0.00200 = C(75) TO C(73) 
VIBR .0, 0.00200 = C(75) TO C(74) 
VIBR .0, 0.00100 = N(43) TO C(44) 
VIBR .0, 0.00100 = N(43) TO C(48) 
VIBR .0, 0.00200 = C(44) TO IR(41) 
VIBR .0, 0.00200 = C(48) TO IR(41) 
VIBR .0, 0.00200 = C(48) TO C(44) 
VIBR .0, 0.00100 = C(44) TO C(45) 
VIBR .0, 0.00200 = C(45) TO N(43) 
VIBR .0, 0.00100 = C(45) TO C(47,-1,1,0,1,1) 
VIBR .0, 0.00100 = C(45) TO C(46) 
VIBR .0, 0.00200 = C(47,-1,1,0,1,1) TO C(44) 
VIBR .0, 0.00200 = C(46) TO C(44) 
VIBR .0, 0.00200 = C(46) TO C(47,-1,1,0,1,1) 
VIBR .0, 0.00100 = C(46) TO C(47) 
VIBR .0, 0.00200 = IR(41) TO C(45) 
VIBR .0, 0.00200 = C(47) TO C(45) 
VIBR .0, 0.00200 = C(47) TO IR(41) 
VIBR .0, 0.00200 = C(46) TO C(45,-1,1,0,1,1) 
VIBR .0, 0.00100 = C(48) TO C(49) 
VIBR .0, 0.00100 = C(48) TO C(70) 
VIBR .0, 0.00200 = C(49) TO N(43) 
VIBR .0, 0.00200 = C(70) TO N(43) 
VIBR .0, 0.00200 = C(70) TO C(49) 
VIBR .0, 0.00100 = C(49) TO C(50) 
VIBR .0, 0.00200 = C(50) TO C(48) 
VIBR .0, 0.00100 = C(50) TO C(51) 
VIBR .0, 0.00200 = C(51) TO C(49) 
VIBR .0, 0.00100 = C(51) TO N(52) 
VIBR .0, 0.00100 = C(51) TO C(69) 
VIBR .0, 0.00200 = N(52) TO C(50) 
VIBR .0, 0.00200 = C(69) TO C(50) 
VIBR .0, 0.00200 = C(69) TO N(52) 
VIBR .0, 0.00100 = N(52) TO C(53) 
VIBR .0, 0.00100 = N(52) TO C(61) 
VIBR .0, 0.00200 = C(53) TO C(51) 
VIBR .0, 0.00200 = C(61) TO C(51) 
VIBR .0, 0.00200 = C(61) TO C(53) 
VIBR .0, 0.00100 = C(53) TO C(54) 
VIBR .0, 0.00200 = C(54) TO N(52) 
VIBR .0, 0.00100 = C(54) TO C(55) 
VIBR .0, 0.00200 = C(55) TO C(53) 
VIBR .0, 0.00100 = C(55) TO C(56) 
VIBR .0, 0.00200 = C(56) TO C(54) 
VIBR .0, 0.00100 = C(56) TO C(57) 
VIBR .0, 0.00200 = C(57) TO C(55) 
VIBR .0, 0.00100 = C(57) TO C(58) 
VIBR .0, 0.00200 = C(58) TO C(56) 
VIBR .0, 0.00100 = C(58) TO C(59) 
VIBR .0, 0.00200 = C(59) TO C(57) 
VIBR .0, 0.00100 = C(59) TO C(60) 
VIBR .0, 0.00200 = C(60) TO C(58) 
VIBR .0, 0.00100 = C(61) TO C(62) 
VIBR .0, 0.00200 = C(62) TO N(52) 
VIBR .0, 0.00100 = C(62) TO C(63) 
VIBR .0, 0.00200 = C(63) TO C(61) 
VIBR .0, 0.00100 = C(63) TO C(64) 
VIBR .0, 0.00200 = C(64) TO C(62) 
VIBR .0, 0.00100 = C(64) TO C(65) 
VIBR .0, 0.00200 = C(65) TO C(63) 
VIBR .0, 0.00100 = C(65) TO C(66) 
VIBR .0, 0.00200 = C(66) TO C(64) 
VIBR .0, 0.00100 = C(66) TO C(67) 
VIBR .0, 0.00200 = C(67) TO C(65) 
VIBR .0, 0.00100 = C(67) TO C(68) 
VIBR .0, 0.00200 = C(68) TO C(66) 
VIBR .0, 0.00100 = C(69) TO C(70) 
VIBR .0, 0.00200 = C(70) TO C(51) 
VIBR .0, 0.00200 = C(48) TO C(69) 
VIBR .0, 0.00100 = C(71) TO C(72) 
VIBR .0, 0.00100 = C(71) TO C(75) 
VIBR .0, 0.00100 = C(71) TO C(80) 
VIBR .0, 0.00200 = C(72) TO IR(41) 
VIBR .0, 0.00200 = C(75) TO IR(41) 
VIBR .0, 0.00200 = C(75) TO C(72) 
VIBR .0, 0.00200 = C(80) TO IR(41) 
VIBR .0, 0.00200 = C(80) TO C(72) 
VIBR .0, 0.00200 = C(80) TO C(75) 
VIBR .0, 0.00100 = C(72) TO C(73) 
VIBR .0, 0.00100 = C(72) TO C(79) 
VIBR .0, 0.00200 = C(71) TO IR(41) 
VIBR .0, 0.00200 = C(73) TO IR(41) 
VIBR .0, 0.00200 = C(73) TO C(71) 
VIBR .0, 0.00200 = C(79) TO IR(41) 
VIBR .0, 0.00200 = C(79) TO C(71) 
VIBR .0, 0.00200 = C(79) TO C(73) 
VIBR .0, 0.00100 = C(73) TO C(74) 
VIBR .0, 0.00100 = C(73) TO C(78) 
VIBR .0, 0.00200 = C(72) TO IR(41) 
VIBR .0, 0.00200 = C(74) TO IR(41) 
VIBR .0, 0.00200 = C(74) TO C(72) 
VIBR .0, 0.00200 = C(78) TO IR(41) 
VIBR .0, 0.00200 = C(78) TO C(72) 
VIBR .0, 0.00200 = C(78) TO C(74) 
VIBR .0, 0.00100 = C(74) TO C(75) 
VIBR .0, 0.00100 = C(74) TO C(77) 
VIBR .0, 0.00200 = C(73) TO IR(41) 
VIBR .0, 0.00200 = C(75) TO IR(41) 
VIBR .0, 0.00200 = C(75) TO C(73) 
VIBR .0, 0.00200 = C(77) TO IR(41) 
VIBR .0, 0.00200 = C(77) TO C(73) 
VIBR .0, 0.00200 = C(77) TO C(75) 
VIBR .0, 0.00100 = C(75) TO C(76) 
VIBR .0, 0.00200 = C(74) TO IR(41) 
VIBR .0, 0.00200 = C(71) TO IR(41) 
VIBR .0, 0.00200 = C(71) TO C(74) 
VIBR .0, 0.00200 = C(76) TO IR(41) 
VIBR .0, 0.00200 = C(76) TO C(74) 
VIBR .0, 0.00200 = C(76) TO C(71) 
REM   DELU   END (DO NOT REMOVE THIS LINE) 
REM   THERMSIM   START (DO NOT REMOVE THIS LINE) 
U(IJ) .0, 0.02000 = IR(1) TO CL(2) 
U(IJ) .0, 0.01000 = IR(1) TO N(3) 
U(IJ) .0, 0.01000 = IR(1) TO C(6) 
U(IJ) .0, 0.01000 = IR(1) TO C(31) 
U(IJ) .0, 0.01000 = IR(1) TO C(32) 
U(IJ) .0, 0.01000 = IR(1) TO C(33) 
U(IJ) .0, 0.01000 = IR(1) TO C(34) 
U(IJ) .0, 0.01000 = IR(1) TO C(35) 
U(IJ) .0, 0.01000 = N(3) TO C(4) 
U(IJ) .0, 0.01000 = N(3) TO C(8) 
U(IJ) .0, 0.01000 = C(4) TO C(5) 
U(IJ) .0, 0.01000 = C(5) TO C(7,-1,1,1,1,1) 
U(IJ) .0, 0.01000 = C(5) TO C(6) 
U(IJ) .0, 0.01000 = C(6) TO C(7) 
U(IJ) .0, 0.01000 = C(8) TO C(9) 
U(IJ) .0, 0.01000 = C(8) TO C(30) 
U(IJ) .0, 0.01000 = C(9) TO C(10) 
U(IJ) .0, 0.01000 = C(10) TO C(11) 
U(IJ) .0, 0.01000 = C(11) TO N(12) 
U(IJ) .0, 0.01000 = C(11) TO C(29) 
U(IJ) .0, 0.01000 = N(12) TO C(13) 
U(IJ) .0, 0.01000 = N(12) TO C(21) 
U(IJ) .0, 0.01000 = C(13) TO C(14) 
U(IJ) .0, 0.01000 = C(14) TO C(15) 
U(IJ) .0, 0.01000 = C(15) TO C(16) 
U(IJ) .0, 0.01000 = C(16) TO C(17) 
U(IJ) .0, 0.01000 = C(17) TO C(18) 
U(IJ) .0, 0.01000 = C(18) TO C(19) 
U(IJ) .0, 0.02000 = C(19) TO C(20) 
U(IJ) .0, 0.01000 = C(21) TO C(22) 
U(IJ) .0, 0.01000 = C(22) TO C(23) 
U(IJ) .0, 0.01000 = C(23) TO C(24) 
U(IJ) .0, 0.01000 = C(24) TO C(25) 
U(IJ) .0, 0.01000 = C(25) TO C(26) 
U(IJ) .0, 0.01000 = C(26) TO C(27) 
U(IJ) .0, 0.02000 = C(27) TO C(28) 
U(IJ) .0, 0.01000 = C(29) TO C(30) 
U(IJ) .0, 0.01000 = C(31) TO C(32) 
U(IJ) .0, 0.01000 = C(31) TO C(35) 
U(IJ) .0, 0.02000 = C(31) TO C(40) 
U(IJ) .0, 0.01000 = C(32) TO C(33) 
U(IJ) .0, 0.02000 = C(32) TO C(39) 
U(IJ) .0, 0.01000 = C(33) TO C(34) 
U(IJ) .0, 0.02000 = C(33) TO C(38) 
U(IJ) .0, 0.01000 = C(34) TO C(35) 
U(IJ) .0, 0.02000 = C(34) TO C(37) 
U(IJ) .0, 0.02000 = C(35) TO C(36) 
U(IJ) .0, 0.02000 = IR(41) TO CL(42) 
U(IJ) .0, 0.01000 = IR(41) TO N(43) 
U(IJ) .0, 0.01000 = IR(41) TO C(46) 
U(IJ) .0, 0.01000 = IR(41) TO C(71) 
U(IJ) .0, 0.01000 = IR(41) TO C(72) 
U(IJ) .0, 0.01000 = IR(41) TO C(73) 
U(IJ) .0, 0.01000 = IR(41) TO C(74) 
U(IJ) .0, 0.01000 = IR(41) TO C(75) 
U(IJ) .0, 0.01000 = N(43) TO C(44) 
U(IJ) .0, 0.01000 = N(43) TO C(48) 
U(IJ) .0, 0.01000 = C(44) TO C(45) 
U(IJ) .0, 0.01000 = C(45) TO C(47,-1,1,0,1,1) 
U(IJ) .0, 0.01000 = C(45) TO C(46) 
U(IJ) .0, 0.01000 = C(46) TO C(47) 
U(IJ) .0, 0.01000 = C(48) TO C(49) 
U(IJ) .0, 0.01000 = C(48) TO C(70) 
U(IJ) .0, 0.01000 = C(49) TO C(50) 
U(IJ) .0, 0.01000 = C(50) TO C(51) 
U(IJ) .0, 0.01000 = C(51) TO N(52) 
U(IJ) .0, 0.01000 = C(51) TO C(69) 
U(IJ) .0, 0.01000 = N(52) TO C(53) 
U(IJ) .0, 0.01000 = N(52) TO C(61) 
U(IJ) .0, 0.01000 = C(53) TO C(54) 
U(IJ) .0, 0.01000 = C(54) TO C(55) 
U(IJ) .0, 0.01000 = C(55) TO C(56) 
U(IJ) .0, 0.01000 = C(56) TO C(57) 
U(IJ) .0, 0.01000 = C(57) TO C(58) 
U(IJ) .0, 0.01000 = C(58) TO C(59) 
U(IJ) .0, 0.02000 = C(59) TO C(60) 
U(IJ) .0, 0.01000 = C(61) TO C(62) 
U(IJ) .0, 0.01000 = C(62) TO C(63) 
U(IJ) .0, 0.01000 = C(63) TO C(64) 
U(IJ) .0, 0.01000 = C(64) TO C(65) 
U(IJ) .0, 0.01000 = C(65) TO C(66) 
U(IJ) .0, 0.01000 = C(66) TO C(67) 
U(IJ) .0, 0.02000 = C(67) TO C(68) 
U(IJ) .0, 0.01000 = C(69) TO C(70) 
U(IJ) .0, 0.01000 = C(71) TO C(72) 
U(IJ) .0, 0.01000 = C(71) TO C(75) 
U(IJ) .0, 0.02000 = C(71) TO C(80) 
U(IJ) .0, 0.01000 = C(72) TO C(73) 
U(IJ) .0, 0.02000 = C(72) TO C(79) 
U(IJ) .0, 0.01000 = C(73) TO C(74) 
U(IJ) .0, 0.02000 = C(73) TO C(78) 
U(IJ) .0, 0.01000 = C(74) TO C(75) 
U(IJ) .0, 0.02000 = C(74) TO C(77) 
U(IJ) .0, 0.02000 = C(75) TO C(76) 
REM   THERMSIM   END (DO NOT REMOVE THIS LINE) 
ANGLE 109.000000 , 1.000000 = C(13) TO C(14) TO C(15) 
ANGLE 109.000000 , 1.000000 = C(14) TO C(15) TO C(16) 
ANGLE 109.000000 , 1.000000 = C(15) TO C(16) TO C(17) 
ANGLE 109.000000 , 1.000000 = C(16) TO C(17) TO C(18) 
ANGLE 109.000000 , 1.000000 = C(17) TO C(18) TO C(19) 
ANGLE 109.000000 , 1.000000 = C(18) TO C(19) TO C(20) 
ANGLE 109.000000 , 1.000000 = C(21) TO C(22) TO C(23) 
ANGLE 109.000000 , 1.000000 = C(22) TO C(23) TO C(24) 
ANGLE 109.000000 , 1.000000 = C(23) TO C(24) TO C(25) 
ANGLE 109.000000 , 1.000000 = C(24) TO C(25) TO C(26) 
ANGLE 109.000000 , 1.000000 = C(25) TO C(26) TO C(27) 
ANGLE 109.000000 , 1.000000 = C(26) TO C(27) TO C(28) 
ANGLE 109.000000 , 1.000000 = C(53) TO C(54) TO C(55) 
ANGLE 109.000000 , 1.000000 = C(54) TO C(55) TO C(56) 
ANGLE 109.000000 , 1.000000 = C(55) TO C(56) TO C(57) 
ANGLE 109.000000 , 1.000000 = C(56) TO C(57) TO C(58) 
ANGLE 109.000000 , 1.000000 = C(57) TO C(58) TO C(59) 
ANGLE 109.000000 , 1.000000 = C(58) TO C(59) TO C(60) 
ANGLE 109.000000 , 1.000000 = C(61) TO C(62) TO C(63) 
ANGLE 109.000000 , 1.000000 = C(62) TO C(63) TO C(64) 
ANGLE 109.000000 , 1.000000 = C(63) TO C(64) TO C(65) 
ANGLE 109.000000 , 1.000000 = C(64) TO C(65) TO C(66) 
ANGLE 109.000000 , 1.000000 = C(65) TO C(66) TO C(67) 
ANGLE 109.000000 , 1.000000 = C(66) TO C(67) TO C(68) 
END                                                                             
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ir1 Ir 0.47714(3) 0.44442(3) 0.62213(2) 0.0335 1.0000 Uani . U
Cl2 Cl 0.5943(2) 0.5315(2) 0.65039(13) 0.0405 1.0000 Uani . U
N3 N 0.5741(7) 0.3735(6) 0.6009(4) 0.0356 1.0000 Uani . U
C4 C 0.5905(9) 0.3812(8) 0.5551(5) 0.0365 1.0000 Uani . U
C5 C 0.5422(8) 0.4396(8) 0.5239(5) 0.0333 1.0000 Uani . U
C6 C 0.4846(8) 0.4817(8) 0.5513(5) 0.0327 1.0000 Uani . U
C7 C 0.4432(8) 0.5431(8) 0.5246(5) 0.0324 1.0000 Uani . U
C8 C 0.6242(10) 0.3210(9) 0.6339(5) 0.0454 1.0000 Uani . U
C9 C 0.6519(10) 0.3422(10) 0.6838(5) 0.0473 1.0000 Uani . U
C10 C 0.7019(11) 0.2920(10) 0.7159(6) 0.0530 1.0000 Uani . U
C11 C 0.7255(11) 0.2194(10) 0.6997(6) 0.0547 1.0000 Uani . U
N12 N 0.7780(10) 0.1705(9) 0.7331(5) 0.0657 1.0000 Uani . U
C13 C 0.8091(11) 0.0979(8) 0.7133(7) 0.0668 1.0000 Uani D U
C14 C 0.7386(10) 0.0350(9) 0.7148(6) 0.0790 1.0000 Uani D U
C15 C 0.7667(14) -0.0383(8) 0.6881(5) 0.0932 1.0000 Uani D U
C16 C 0.7510(18) -0.0274(11) 0.6301(5) 0.1136 1.0000 Uani D U
C17 C 0.780(2) -0.1009(11) 0.6043(6) 0.1340 1.0000 Uani D U
C18 C 0.785(2) -0.0833(11) 0.5480(6) 0.1533 1.0000 Uani D U
C19 C 0.7947(19) -0.1591(15) 0.5196(9) 0.1660 1.0000 Uani D U
C20 C 0.705(3) -0.2015(19) 0.5162(15) 0.2140 1.0000 Uani D U
C21 C 0.8087(10) 0.1899(10) 0.7854(6) 0.0694 1.0000 Uani D U
C22 C 0.8972(11) 0.2333(12) 0.7915(5) 0.0832 1.0000 Uani D U
C23 C 0.9295(11) 0.2462(14) 0.8480(5) 0.0967 1.0000 Uani D U
C24 C 1.0252(12) 0.2775(16) 0.8554(6) 0.1126 1.0000 Uani D U
C25 C 1.0631(11) 0.2743(18) 0.9121(6) 0.1257 1.0000 Uani D U
C26 C 1.1605(12) 0.2992(19) 0.9200(6) 0.1353 1.0000 Uani D U
C27 C 1.2018(15) 0.2807(18) 0.9745(7) 0.1425 1.0000 Uani D U
C28 C 1.2913(15) 0.3224(19) 0.9868(9) 0.1638 1.0000 Uani D U
C29 C 0.6954(10) 0.1985(10) 0.6504(6) 0.0532 1.0000 Uani . U
C30 C 0.6454(10) 0.2494(9) 0.6176(6) 0.0498 1.0000 Uani . U
C31 C 0.3393(9) 0.4608(10) 0.6241(5) 0.0490 1.0000 Uani . U
C32 C 0.3585(9) 0.3811(10) 0.6217(5) 0.0484 1.0000 Uani . U
C33 C 0.4109(10) 0.3610(10) 0.6684(5) 0.0497 1.0000 Uani . U
C34 C 0.4301(9) 0.4249(11) 0.6967(5) 0.0501 1.0000 Uani . U
C35 C 0.3896(10) 0.4901(10) 0.6717(6) 0.0511 1.0000 Uani . U
C36 C 0.3902(12) 0.5699(12) 0.6917(8) 0.0775 1.0000 Uani . U
C37 C 0.4899(11) 0.4270(13) 0.7477(5) 0.0734 1.0000 Uani . U
C38 C 0.4421(12) 0.2818(11) 0.6812(7) 0.0734 1.0000 Uani . U
C39 C 0.3117(12) 0.3317(12) 0.5792(7) 0.0766 1.0000 Uani . U
C40 C 0.2770(9) 0.5103(12) 0.5897(6) 0.0708 1.0000 Uani . U
Ir41 Ir -0.02954(4) 0.53257(4) 0.62351(2) 0.0400 1.0000 Uani . U
Cl42 Cl 0.0895(2) 0.4449(2) 0.64719(13) 0.0437 1.0000 Uani . U
N43 N 0.0599(7) 0.6132(7) 0.6084(4) 0.0399 1.0000 Uani . U
C44 C 0.0790(9) 0.6157(9) 0.5621(5) 0.0400 1.0000 Uani . U
C45 C 0.0369(8) 0.5592(9) 0.5289(5) 0.0368 1.0000 Uani . U
C46 C -0.0179(8) 0.5076(8) 0.5514(5) 0.0372 1.0000 Uani . U
C47 C -0.0539(9) 0.4494(9) 0.5210(5) 0.0376 1.0000 Uani . U
C48 C 0.1049(10) 0.6662(10) 0.6451(6) 0.0503 1.0000 Uani . U
C49 C 0.1486(10) 0.6388(10) 0.6901(5) 0.0514 1.0000 Uani . U
C50 C 0.1935(11) 0.6864(11) 0.7233(6) 0.0563 1.0000 Uani . U
C51 C 0.1950(11) 0.7678(11) 0.7149(6) 0.0603 1.0000 Uani . U
N52 N 0.2406(10) 0.8178(10) 0.7507(6) 0.0726 1.0000 Uani . U
C53 C 0.2883(10) 0.7888(11) 0.7966(6) 0.0754 1.0000 Uani D U
C54 C 0.3795(10) 0.7549(12) 0.7918(5) 0.0846 1.0000 Uani D U
C55 C 0.4172(12) 0.7191(14) 0.8430(6) 0.1041 1.0000 Uani D U
C56 C 0.5092(12) 0.6855(13) 0.8404(7) 0.1234 1.0000 Uani D U
C57 C 0.5388(15) 0.6395(12) 0.8895(8) 0.1382 1.0000 Uani D U
C58 C 0.4865(17) 0.5627(14) 0.8853(9) 0.1580 1.0000 Uani D U
C59 C 0.522(2) 0.5086(15) 0.9291(10) 0.1728 1.0000 Uani D U
C60 C 0.466(3) 0.4341(16) 0.9235(13) 0.2085 1.0000 Uani D U
C61 C 0.2442(12) 0.8946(10) 0.7404(6) 0.0777 1.0000 Uani D U
C62 C 0.3062(12) 0.9231(10) 0.7037(8) 0.0985 1.0000 Uani D U
C63 C 0.2787(12) 1.0068(11) 0.6893(9) 0.1256 1.0000 Uani D U
C64 C 0.3547(16) 1.0537(13) 0.6728(8) 0.1504 1.0000 Uani D U
C65 C 0.3815(18) 1.0176(13) 0.6256(10) 0.1642 1.0000 Uani D U
C66 C 0.4200(18) 1.0819(16) 0.5945(10) 0.1780 1.0000 Uani D U
C67 C 0.5141(15) 1.058(2) 0.5860(11) 0.1842 1.0000 Uani D U
C68 C 0.536(2) 1.095(2) 0.5366(11) 0.1938 1.0000 Uani D U
C69 C 0.1489(11) 0.7950(11) 0.6705(6) 0.0583 1.0000 Uani . U
C70 C 0.1052(11) 0.7451(10) 0.6343(6) 0.0551 1.0000 Uani . U
C71 C -0.1706(9) 0.5272(11) 0.6150(5) 0.0528 1.0000 Uani . U
C72 C -0.1418(10) 0.5991(11) 0.6341(6) 0.0525 1.0000 Uani . U
C73 C -0.0945(10) 0.5831(11) 0.6861(6) 0.0537 1.0000 Uani . U
C74 C -0.0931(10) 0.5046(11) 0.6911(5) 0.0526 1.0000 Uani . U
C75 C -0.1379(9) 0.4669(11) 0.6459(6) 0.0525 1.0000 Uani . U
C76 C -0.1506(13) 0.3846(12) 0.6376(8) 0.0774 1.0000 Uani . U
C77 C -0.0498(11) 0.4583(13) 0.7361(6) 0.0742 1.0000 Uani . U
C78 C -0.0588(12) 0.6413(12) 0.7235(6) 0.0737 1.0000 Uani . U
C79 C -0.1664(13) 0.6751(12) 0.6105(7) 0.0790 1.0000 Uani . U
C80 C -0.2317(10) 0.5203(14) 0.5634(6) 0.0795 1.0000 Uani . U
H41 H 0.6330 0.3499 0.5425 0.0440 1.0000 Uiso R .
H71 H 0.4037 0.5741 0.5401 0.0399 1.0000 Uiso R .
H91 H 0.6357 0.3908 0.6956 0.0569 1.0000 Uiso R .
H101 H 0.7210 0.3072 0.7496 0.0635 1.0000 Uiso R .
H131 H 0.8621 0.0824 0.7336 0.0800 1.0000 Uiso R .
H132 H 0.8199 0.1053 0.6797 0.0800 1.0000 Uiso R .
H141 H 0.7328 0.0233 0.7487 0.0947 1.0000 Uiso R .
H142 H 0.6837 0.0530 0.6978 0.0947 1.0000 Uiso R .
H151 H 0.8276 -0.0477 0.6987 0.1111 1.0000 Uiso R .
H152 H 0.7332 -0.0807 0.6969 0.1111 1.0000 Uiso R .
H161 H 0.7835 0.0157 0.6212 0.1345 1.0000 Uiso R .
H162 H 0.6899 -0.0192 0.6193 0.1345 1.0000 Uiso R .
H171 H 0.8371 -0.1153 0.6203 0.1580 1.0000 Uiso R .
H172 H 0.7397 -0.1414 0.6071 0.1580 1.0000 Uiso R .
H181 H 0.8332 -0.0506 0.5450 0.1793 1.0000 Uiso R .
H182 H 0.7315 -0.0588 0.5336 0.1793 1.0000 Uiso R .
H191 H 0.8386 -0.1900 0.5385 0.1947 1.0000 Uiso R .
H192 H 0.8109 -0.1488 0.4874 0.1947 1.0000 Uiso R .
H201 H 0.7091 -0.2486 0.4990 0.2493 1.0000 Uiso R .
H202 H 0.6890 -0.2112 0.5485 0.2493 1.0000 Uiso R .
H203 H 0.6613 -0.1700 0.4974 0.2493 1.0000 Uiso R .
H211 H 0.8160 0.1440 0.8046 0.0831 1.0000 Uiso R .
H212 H 0.7660 0.2215 0.7977 0.0831 1.0000 Uiso R .
H221 H 0.9395 0.2033 0.7776 0.0991 1.0000 Uiso R .
H222 H 0.8897 0.2811 0.7743 0.0991 1.0000 Uiso R .
H231 H 0.9271 0.1994 0.8660 0.1134 1.0000 Uiso R .
H232 H 0.8923 0.2830 0.8604 0.1134 1.0000 Uiso R .
H241 H 1.0259 0.3292 0.8441 0.1305 1.0000 Uiso R .
H242 H 1.0601 0.2467 0.8367 0.1305 1.0000 Uiso R .
H251 H 1.0305 0.3078 0.9303 0.1450 1.0000 Uiso R .
H252 H 1.0583 0.2233 0.9238 0.1450 1.0000 Uiso R .
H261 H 1.1648 0.3527 0.9141 0.1559 1.0000 Uiso R .
H262 H 1.1915 0.2718 0.8975 0.1559 1.0000 Uiso R .
H271 H 1.1628 0.2975 0.9968 0.1656 1.0000 Uiso R .
H272 H 1.2105 0.2269 0.9781 0.1656 1.0000 Uiso R .
H281 H 1.3160 0.3111 1.0204 0.1900 1.0000 Uiso R .
H282 H 1.2826 0.3762 0.9832 0.1900 1.0000 Uiso R .
H283 H 1.3303 0.3056 0.9645 0.1900 1.0000 Uiso R .
H291 H 0.7086 0.1490 0.6387 0.0647 1.0000 Uiso R .
H301 H 0.6256 0.2345 0.5838 0.0600 1.0000 Uiso R .
H361 H 0.4285 0.5723 0.7228 0.0938 1.0000 Uiso R .
H362 H 0.3323 0.5843 0.6967 0.0938 1.0000 Uiso R .
H363 H 0.4107 0.6040 0.6683 0.0938 1.0000 Uiso R .
H371 H 0.4932 0.4781 0.7602 0.0880 1.0000 Uiso R .
H372 H 0.4659 0.3946 0.7707 0.0880 1.0000 Uiso R .
H373 H 0.5473 0.4096 0.7438 0.0880 1.0000 Uiso R .
H381 H 0.4762 0.2821 0.7137 0.0899 1.0000 Uiso R .
H382 H 0.3928 0.2487 0.6813 0.0899 1.0000 Uiso R .
H383 H 0.4773 0.2640 0.6572 0.0899 1.0000 Uiso R .
H391 H 0.3321 0.2804 0.5833 0.0915 1.0000 Uiso R .
H392 H 0.2499 0.3331 0.5799 0.0915 1.0000 Uiso R .
H393 H 0.3239 0.3511 0.5479 0.0915 1.0000 Uiso R .
H401 H 0.2786 0.5618 0.6013 0.0849 1.0000 Uiso R .
H402 H 0.2189 0.4906 0.5882 0.0849 1.0000 Uiso R .
H403 H 0.2941 0.5087 0.5571 0.0849 1.0000 Uiso R .
H441 H 0.1177 0.6530 0.5516 0.0474 1.0000 Uiso R .
H471 H -0.0916 0.4134 0.5338 0.0453 1.0000 Uiso R .
H491 H 0.1469 0.5855 0.6973 0.0618 1.0000 Uiso R .
H501 H 0.2253 0.6660 0.7534 0.0674 1.0000 Uiso R .
H531 H 0.2968 0.8299 0.8200 0.0893 1.0000 Uiso R .
H532 H 0.2536 0.7501 0.8091 0.0893 1.0000 Uiso R .
H541 H 0.4179 0.7939 0.7831 0.0995 1.0000 Uiso R .
H542 H 0.3734 0.7162 0.7666 0.0995 1.0000 Uiso R .
H551 H 0.4213 0.7577 0.8682 0.1212 1.0000 Uiso R .
H552 H 0.3792 0.6794 0.8511 0.1212 1.0000 Uiso R .
H561 H 0.5498 0.7259 0.8379 0.1431 1.0000 Uiso R .
H562 H 0.5071 0.6528 0.8119 0.1431 1.0000 Uiso R .
H571 H 0.5259 0.6675 0.9179 0.1620 1.0000 Uiso R .
H572 H 0.6002 0.6292 0.8931 0.1620 1.0000 Uiso R .
H581 H 0.4258 0.5733 0.8854 0.1888 1.0000 Uiso R .
H582 H 0.4941 0.5382 0.8546 0.1888 1.0000 Uiso R .
H591 H 0.5156 0.5331 0.9600 0.2076 1.0000 Uiso R .
H592 H 0.5825 0.4966 0.9287 0.2076 1.0000 Uiso R .
H601 H 0.4860 0.4004 0.9505 0.2518 1.0000 Uiso R .
H602 H 0.4061 0.4464 0.9238 0.2518 1.0000 Uiso R .
H603 H 0.4729 0.4099 0.8925 0.2518 1.0000 Uiso R .
H621 H 0.3658 0.9216 0.7195 0.1162 1.0000 Uiso R .
H622 H 0.2996 0.8913 0.6746 0.1162 1.0000 Uiso R .
H631 H 0.2600 1.0318 0.7174 0.1489 1.0000 Uiso R .
H632 H 0.2315 1.0057 0.6622 0.1489 1.0000 Uiso R .
H641 H 0.3380 1.1058 0.6671 0.1775 1.0000 Uiso R .
H642 H 0.4042 1.0510 0.6985 0.1775 1.0000 Uiso R .
H651 H 0.4247 0.9788 0.6336 0.1940 1.0000 Uiso R .
H652 H 0.3303 0.9961 0.6066 0.1940 1.0000 Uiso R .
H661 H 0.4206 1.1292 0.6120 0.2087 1.0000 Uiso R .
H662 H 0.3842 1.0867 0.5627 0.2087 1.0000 Uiso R .
H671 H 0.5546 1.0785 0.6129 0.2155 1.0000 Uiso R .
H672 H 0.5195 1.0040 0.5854 0.2155 1.0000 Uiso R .
H681 H 0.5944 1.0819 0.5320 0.2265 1.0000 Uiso R .
H682 H 0.5306 1.1495 0.5372 0.2265 1.0000 Uiso R .
H683 H 0.4955 1.0750 0.5097 0.2265 1.0000 Uiso R .
H691 H 0.1467 0.8487 0.6645 0.0694 1.0000 Uiso R .
H701 H 0.0758 0.7644 0.6033 0.0654 1.0000 Uiso R .
H761 H -0.1200 0.3572 0.6653 0.0918 1.0000 Uiso R .
H762 H -0.2116 0.3727 0.6342 0.0918 1.0000 Uiso R .
H763 H -0.1281 0.3704 0.6077 0.0918 1.0000 Uiso R .
H771 H -0.0591 0.4051 0.7297 0.0879 1.0000 Uiso R .
H772 H -0.0747 0.4724 0.7652 0.0879 1.0000 Uiso R .
H773 H 0.0118 0.4687 0.7415 0.0879 1.0000 Uiso R .
H781 H -0.0321 0.6166 0.7534 0.0867 1.0000 Uiso R .
H782 H -0.1054 0.6733 0.7310 0.0867 1.0000 Uiso R .
H783 H -0.0161 0.6715 0.7102 0.0867 1.0000 Uiso R .
H791 H -0.1374 0.7146 0.6310 0.0945 1.0000 Uiso R .
H792 H -0.2284 0.6818 0.6080 0.0945 1.0000 Uiso R .
H793 H -0.1493 0.6775 0.5779 0.0945 1.0000 Uiso R .
H801 H -0.2452 0.4679 0.5562 0.0951 1.0000 Uiso R .
H802 H -0.2847 0.5479 0.5648 0.0951 1.0000 Uiso R .
H803 H -0.2022 0.5412 0.5378 0.0951 1.0000 Uiso R .
H611 H 0.2623 0.9197 0.7716 0.0913 1.0000 Uiso R .
H612 H 0.1862 0.9106 0.7272 0.0913 1.0000 Uiso R .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ir -1.4442 7.9887 27.3049 1.5928 16.7296 8.8655 15.6115 0.4179 5.8338 45.0011
11.4722 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl2 . Ir1 N3 . 86.0(3) yes
Cl2 . Ir1 C6 . 87.3(4) yes
N3 . Ir1 C6 . 78.1(5) yes
Cl2 . Ir1 C31 . 127.3(5) yes
N3 . Ir1 C31 . 146.7(6) yes
C6 . Ir1 C31 . 99.8(5) yes
Cl2 . Ir1 C32 . 159.1(4) yes
N3 . Ir1 C32 . 109.6(6) yes
C6 . Ir1 C32 . 109.0(5) yes
C31 . Ir1 C32 . 39.0(6) yes
Cl2 . Ir1 C33 . 127.8(4) yes
N3 . Ir1 C33 . 99.5(5) yes
C6 . Ir1 C33 . 144.8(5) yes
C31 . Ir1 C33 . 63.0(6) yes
C32 . Ir1 C33 . 38.1(5) yes
Cl2 . Ir1 C34 . 97.8(4) yes
N3 . Ir1 C34 . 119.2(5) yes
C6 . Ir1 C34 . 162.1(6) yes
C31 . Ir1 C34 . 63.5(5) yes
C32 . Ir1 C34 . 62.8(5) yes
Cl2 . Ir1 C35 . 94.3(4) yes
N3 . Ir1 C35 . 156.4(5) yes
C6 . Ir1 C35 . 125.5(6) yes
C31 . Ir1 C35 . 40.2(6) yes
C32 . Ir1 C35 . 65.8(6) yes
C33 . Ir1 C34 . 35.1(6) yes
C33 . Ir1 C35 . 62.0(6) yes
C34 . Ir1 C35 . 37.3(6) yes
Ir1 . N3 C4 . 116.4(9) yes
Ir1 . N3 C8 . 123.8(9) yes
C4 . N3 C8 . 119.8(12) yes
N3 . C4 C5 . 117.8(12) yes
N3 . C4 H41 . 121.2 no
C5 . C4 H41 . 121.0 no
C4 . C5 C7 2_666 123.9(12) yes
C4 . C5 C6 . 111.4(11) yes
C7 2_666 C5 C6 . 124.5(12) yes
C5 . C6 Ir1 . 116.1(9) yes
C5 . C6 C7 . 113.6(11) yes
Ir1 . C6 C7 . 130.3(10) yes
C6 . C7 C5 2_666 121.9(12) yes
C6 . C7 H71 . 119.0 no
C5 2_666 C7 H71 . 119.1 no
N3 . C8 C9 . 119.4(14) yes
N3 . C8 C30 . 121.0(13) yes
C9 . C8 C30 . 119.5(14) yes
C8 . C9 C10 . 119.7(16) yes
C8 . C9 H91 . 119.8 no
C10 . C9 H91 . 120.5 no
C9 . C10 C11 . 121.6(16) yes
C9 . C10 H101 . 119.0 no
C11 . C10 H101 . 119.4 no
C10 . C11 N12 . 119.9(16) yes
C10 . C11 C29 . 118.0(14) yes
N12 . C11 C29 . 122.1(16) yes
C11 . N12 C13 . 118.3(15) yes
C11 . N12 C21 . 123.5(16) yes
C13 . N12 C21 . 118.1(14) yes
N12 . C13 C14 . 109.6(12) yes
N12 . C13 H131 . 109.3 no
C14 . C13 H131 . 109.1 no
N12 . C13 H132 . 109.6 no
C14 . C13 H132 . 109.8 no
H131 . C13 H132 . 109.5 no
C13 . C14 C15 . 109.2(8) yes
C13 . C14 H141 . 109.9 no
C15 . C14 H141 . 109.6 no
C13 . C14 H142 . 109.1 no
C15 . C14 H142 . 109.6 no
H141 . C14 H142 . 109.5 no
C14 . C15 C16 . 110.4(8) yes
C14 . C15 H151 . 109.3 no
C16 . C15 H151 . 109.0 no
C14 . C15 H152 . 109.1 no
C16 . C15 H152 . 109.6 no
H151 . C15 H152 . 109.5 no
C15 . C16 C17 . 109.5(8) yes
C15 . C16 H161 . 109.9 no
C17 . C16 H161 . 110.0 no
C15 . C16 H162 . 109.2 no
C17 . C16 H162 . 108.7 no
H161 . C16 H162 . 109.5 no
C16 . C17 C18 . 109.2(8) yes
C16 . C17 H171 . 108.7 no
C18 . C17 H171 . 109.1 no
C16 . C17 H172 . 110.2 no
C18 . C17 H172 . 110.2 no
H171 . C17 H172 . 109.5 no
C17 . C18 C19 . 109.5(9) yes
C17 . C18 H181 . 110.2 no
C19 . C18 H181 . 109.7 no
C17 . C18 H182 . 109.1 no
C19 . C18 H182 . 108.9 no
H181 . C18 H182 . 109.5 no
C18 . C19 C20 . 106.6(9) yes
C18 . C19 H191 . 109.6 no
C20 . C19 H191 . 108.4 no
C18 . C19 H192 . 110.2 no
C20 . C19 H192 . 112.5 no
H191 . C19 H192 . 109.5 no
C19 . C20 H201 . 108.6 no
C19 . C20 H202 . 111.9 no
H201 . C20 H202 . 109.5 no
C19 . C20 H203 . 107.8 no
H201 . C20 H203 . 109.5 no
H202 . C20 H203 . 109.5 no
N12 . C21 C22 . 111.9(12) yes
N12 . C21 H211 . 108.9 no
C22 . C21 H211 . 108.9 no
N12 . C21 H212 . 109.1 no
C22 . C21 H212 . 108.5 no
H211 . C21 H212 . 109.5 no
C21 . C22 C23 . 109.1(8) yes
C21 . C22 H221 . 109.2 no
C23 . C22 H221 . 109.0 no
C21 . C22 H222 . 109.6 no
C23 . C22 H222 . 110.5 no
H221 . C22 H222 . 109.5 no
C22 . C23 C24 . 109.8(8) yes
C22 . C23 H231 . 110.2 no
C24 . C23 H231 . 110.0 no
C22 . C23 H232 . 108.6 no
C24 . C23 H232 . 108.8 no
H231 . C23 H232 . 109.5 no
C23 . C24 C25 . 109.0(8) yes
C23 . C24 H241 . 110.3 no
C25 . C24 H241 . 109.2 no
C23 . C24 H242 . 109.1 no
C25 . C24 H242 . 109.7 no
H241 . C24 H242 . 109.5 no
C24 . C25 C26 . 110.1(8) yes
C24 . C25 H251 . 109.5 no
C26 . C25 H251 . 109.1 no
C24 . C25 H252 . 108.9 no
C26 . C25 H252 . 109.8 no
H251 . C25 H252 . 109.5 no
C25 . C26 C27 . 109.1(8) yes
C25 . C26 H261 . 110.1 no
C27 . C26 H261 . 109.6 no
C25 . C26 H262 . 109.5 no
C27 . C26 H262 . 109.1 no
H261 . C26 H262 . 109.5 no
C26 . C27 C28 . 109.4(9) yes
C26 . C27 H271 . 108.9 no
C28 . C27 H271 . 109.9 no
C26 . C27 H272 . 109.6 no
C28 . C27 H272 . 109.6 no
H271 . C27 H272 . 109.5 no
C27 . C28 H281 . 108.9 no
C27 . C28 H282 . 109.6 no
H281 . C28 H282 . 109.5 no
C27 . C28 H283 . 109.9 no
H281 . C28 H283 . 109.5 no
H282 . C28 H283 . 109.5 no
C11 . C29 C30 . 120.8(16) yes
C11 . C29 H291 . 119.9 no
C30 . C29 H291 . 119.4 no
C29 . C30 C8 . 120.4(15) yes
C29 . C30 H301 . 119.9 no
C8 . C30 H301 . 119.7 no
Ir1 . C31 C32 . 70.0(8) yes
Ir1 . C31 C35 . 71.1(8) yes
C32 . C31 C35 . 106.8(13) yes
Ir1 . C31 C40 . 127.1(10) yes
C32 . C31 C40 . 130.5(16) yes
C35 . C31 C40 . 122.6(17) yes
Ir1 . C32 C31 . 71.0(8) yes
Ir1 . C32 C33 . 75.6(8) yes
C31 . C32 C33 . 107.0(14) yes
Ir1 . C32 C39 . 127.3(11) yes
C31 . C32 C39 . 120.5(15) yes
C33 . C32 C39 . 131.5(17) yes
Ir1 . C33 C32 . 66.3(7) yes
Ir1 . C33 C34 . 72.6(8) yes
C32 . C33 C34 . 109.9(15) yes
Ir1 . C33 C38 . 125.0(11) yes
C32 . C33 C38 . 123.4(16) yes
C34 . C33 C38 . 126.7(15) yes
Ir1 . C34 C33 . 72.3(8) yes
Ir1 . C34 C35 . 68.3(8) yes
C33 . C34 C35 . 110.3(13) yes
Ir1 . C34 C37 . 124.3(10) yes
C33 . C34 C37 . 125.0(17) yes
C35 . C34 C37 . 124.7(17) yes
Ir1 . C35 C31 . 68.7(8) yes
Ir1 . C35 C34 . 74.4(9) yes
C31 . C35 C34 . 105.7(15) yes
Ir1 . C35 C36 . 126.1(11) yes
C31 . C35 C36 . 127.3(16) yes
C34 . C35 C36 . 126.7(15) yes
C35 . C36 H361 . 109.2 no
C35 . C36 H362 . 109.8 no
H361 . C36 H362 . 109.5 no
C35 . C36 H363 . 109.3 no
H361 . C36 H363 . 109.5 no
H362 . C36 H363 . 109.5 no
C34 . C37 H371 . 109.4 no
C34 . C37 H372 . 109.2 no
H371 . C37 H372 . 109.5 no
C34 . C37 H373 . 109.8 no
H371 . C37 H373 . 109.5 no
H372 . C37 H373 . 109.5 no
C33 . C38 H381 . 108.8 no
C33 . C38 H382 . 109.6 no
H381 . C38 H382 . 109.5 no
C33 . C38 H383 . 110.0 no
H381 . C38 H383 . 109.5 no
H382 . C38 H383 . 109.5 no
C32 . C39 H391 . 109.5 no
C32 . C39 H392 . 109.4 no
H391 . C39 H392 . 109.5 no
C32 . C39 H393 . 109.4 no
H391 . C39 H393 . 109.5 no
H392 . C39 H393 . 109.5 no
C31 . C40 H401 . 110.9 no
C31 . C40 H402 . 109.0 no
H401 . C40 H402 . 109.5 no
C31 . C40 H403 . 108.4 no
H401 . C40 H403 . 109.5 no
H402 . C40 H403 . 109.5 no
Cl42 . Ir41 N43 . 89.1(3) yes
Cl42 . Ir41 C46 . 87.0(4) yes
N43 . Ir41 C46 . 78.6(5) yes
Cl42 . Ir41 C71 . 135.9(5) yes
N43 . Ir41 C71 . 134.7(6) yes
C46 . Ir41 C71 . 96.7(5) yes
Cl42 . Ir41 C72 . 155.8(4) yes
N43 . Ir41 C72 . 103.3(6) yes
C46 . Ir41 C72 . 115.6(6) yes
C71 . Ir41 C72 . 38.3(6) yes
Cl42 . Ir41 C73 . 116.9(4) yes
N43 . Ir41 C73 . 105.1(6) yes
C46 . Ir41 C73 . 155.6(5) yes
C71 . Ir41 C73 . 63.2(6) yes
C72 . Ir41 C73 . 40.0(5) yes
Cl42 . Ir41 C74 . 92.8(4) yes
N43 . Ir41 C74 . 134.0(6) yes
C46 . Ir41 C74 . 147.4(6) yes
C71 . Ir41 C74 . 61.7(6) yes
C72 . Ir41 C74 . 63.6(6) yes
Cl42 . Ir41 C75 . 100.0(5) yes
N43 . Ir41 C75 . 168.1(5) yes
C46 . Ir41 C75 . 109.2(6) yes
C71 . Ir41 C75 . 37.5(6) yes
C72 . Ir41 C75 . 65.5(7) yes
C73 . Ir41 C74 . 35.7(6) yes
C73 . Ir41 C75 . 64.0(6) yes
C74 . Ir41 C75 . 38.7(6) yes
Ir41 . N43 C44 . 117.2(10) yes
Ir41 . N43 C48 . 124.7(9) yes
C44 . N43 C48 . 118.1(13) yes
N43 . C44 C45 . 115.3(13) yes
N43 . C44 H441 . 122.5 no
C45 . C44 H441 . 122.2 no
C44 . C45 C47 2_566 122.8(13) yes
C44 . C45 C46 . 114.3(12) yes
C47 2_566 C45 C46 . 122.7(13) yes
C45 . C46 Ir41 . 114.3(10) yes
C45 . C46 C47 . 115.2(12) yes
Ir41 . C46 C47 . 130.5(10) yes
C45 2_566 C47 C46 . 122.2(13) yes
C45 2_566 C47 H471 . 118.8 no
C46 . C47 H471 . 119.1 no
N43 . C48 C49 . 119.8(15) yes
N43 . C48 C70 . 119.9(14) yes
C49 . C48 C70 . 120.2(15) yes
C48 . C49 C50 . 120.6(18) yes
C48 . C49 H491 . 119.5 no
C50 . C49 H491 . 119.9 no
C49 . C50 C51 . 121.8(16) yes
C49 . C50 H501 . 119.1 no
C51 . C50 H501 . 119.1 no
C50 . C51 N52 . 121.4(16) yes
C50 . C51 C69 . 117.3(15) yes
N52 . C51 C69 . 121.4(18) yes
C51 . N52 C53 . 120.8(17) yes
C51 . N52 C61 . 119.8(17) yes
C53 . N52 C61 . 119.3(15) yes
N52 . C53 C54 . 114.9(13) yes
N52 . C53 H531 . 107.8 no
C54 . C53 H531 . 107.7 no
N52 . C53 H532 . 108.3 no
C54 . C53 H532 . 108.6 no
H531 . C53 H532 . 109.5 no
C53 . C54 C55 . 107.9(8) yes
C53 . C54 H541 . 110.3 no
C55 . C54 H541 . 110.1 no
C53 . C54 H542 . 109.5 no
C55 . C54 H542 . 109.4 no
H541 . C54 H542 . 109.5 no
C54 . C55 C56 . 109.9(8) yes
C54 . C55 H551 . 108.9 no
C56 . C55 H551 . 109.6 no
C54 . C55 H552 . 109.6 no
C56 . C55 H552 . 109.3 no
H551 . C55 H552 . 109.5 no
C55 . C56 C57 . 108.3(9) yes
C55 . C56 H561 . 109.6 no
C57 . C56 H561 . 109.2 no
C55 . C56 H562 . 110.0 no
C57 . C56 H562 . 110.2 no
H561 . C56 H562 . 109.5 no
C56 . C57 C58 . 107.3(9) yes
C56 . C57 H571 . 110.4 no
C58 . C57 H571 . 109.7 no
C56 . C57 H572 . 110.3 no
C58 . C57 H572 . 109.7 no
H571 . C57 H572 . 109.5 no
C57 . C58 C59 . 110.4(9) yes
C57 . C58 H581 . 109.0 no
C59 . C58 H581 . 110.8 no
C57 . C58 H582 . 108.9 no
C59 . C58 H582 . 108.2 no
H581 . C58 H582 . 109.5 no
C58 . C59 C60 . 107.9(9) yes
C58 . C59 H591 . 108.7 no
C60 . C59 H591 . 109.7 no
C58 . C59 H592 . 111.3 no
C60 . C59 H592 . 109.8 no
H591 . C59 H592 . 109.5 no
C59 . C60 H601 . 109.6 no
C59 . C60 H602 . 109.5 no
H601 . C60 H602 . 109.5 no
C59 . C60 H603 . 109.4 no
H601 . C60 H603 . 109.5 no
H602 . C60 H603 . 109.5 no
N52 . C61 C62 . 119.3(15) yes
N52 . C61 H611 . 106.6 no
C62 . C61 H611 . 106.7 no
N52 . C61 H612 . 107.3 no
C62 . C61 H612 . 107.2 no
H611 . C61 H612 . 109.5 no
C61 . C62 C63 . 106.9(8) yes
C61 . C62 H621 . 110.2 no
C63 . C62 H621 . 110.1 no
C61 . C62 H622 . 109.6 no
C63 . C62 H622 . 110.6 no
H621 . C62 H622 . 109.5 no
C62 . C63 C64 . 112.4(9) yes
C62 . C63 H631 . 109.7 no
C64 . C63 H631 . 108.2 no
C62 . C63 H632 . 108.7 no
C64 . C63 H632 . 108.3 no
H631 . C63 H632 . 109.5 no
C63 . C64 C65 . 109.1(9) yes
C63 . C64 H641 . 110.9 no
C65 . C64 H641 . 111.0 no
C63 . C64 H642 . 108.8 no
C65 . C64 H642 . 107.5 no
H641 . C64 H642 . 109.5 no
C64 . C65 C66 . 108.6(9) yes
C64 . C65 H651 . 111.7 no
C66 . C65 H651 . 109.1 no
C64 . C65 H652 . 108.0 no
C66 . C65 H652 . 110.0 no
H651 . C65 H652 . 109.5 no
C65 . C66 C67 . 108.6(9) yes
C65 . C66 H661 . 109.5 no
C67 . C66 H661 . 111.2 no
C65 . C66 H662 . 109.3 no
C67 . C66 H662 . 108.7 no
H661 . C66 H662 . 109.5 no
C66 . C67 C68 . 109.7(9) yes
C66 . C67 H671 . 108.0 no
C68 . C67 H671 . 107.2 no
C66 . C67 H672 . 110.7 no
C68 . C67 H672 . 111.7 no
H671 . C67 H672 . 109.5 no
C67 . C68 H681 . 109.5 no
C67 . C68 H682 . 111.7 no
H681 . C68 H682 . 109.5 no
C67 . C68 H683 . 107.2 no
H681 . C68 H683 . 109.5 no
H682 . C68 H683 . 109.5 no
C51 . C69 C70 . 121.4(18) yes
C51 . C69 H691 . 119.2 no
C70 . C69 H691 . 119.4 no
C48 . C70 C69 . 118.6(16) yes
C48 . C70 H701 . 120.9 no
C69 . C70 H701 . 120.5 no
Ir41 . C71 C72 . 70.3(8) yes
Ir41 . C71 C75 . 72.4(8) yes
C72 . C71 C75 . 113.0(14) yes
Ir41 . C71 C80 . 124.4(10) yes
C72 . C71 C80 . 120.7(16) yes
C75 . C71 C80 . 126.2(18) yes
Ir41 . C72 C71 . 71.4(9) yes
Ir41 . C72 C73 . 74.5(8) yes
C71 . C72 C73 . 105.0(15) yes
Ir41 . C72 C79 . 125.9(12) yes
C71 . C72 C79 . 126.3(15) yes
C73 . C72 C79 . 128.0(17) yes
C72 . C73 Ir41 . 65.4(7) yes
C72 . C73 C74 . 105.9(15) yes
Ir41 . C73 C74 . 71.4(9) yes
C72 . C73 C78 . 125.9(17) yes
Ir41 . C73 C78 . 128.0(12) yes
C74 . C73 C78 . 128.2(16) yes
Ir41 . C74 C73 . 72.9(9) yes
Ir41 . C74 C75 . 68.3(8) yes
C73 . C74 C75 . 111.6(15) yes
Ir41 . C74 C77 . 124.7(10) yes
C73 . C74 C77 . 127.1(17) yes
C75 . C74 C77 . 121.3(17) yes
Ir41 . C75 C74 . 72.9(9) yes
Ir41 . C75 C71 . 70.1(9) yes
C74 . C75 C71 . 104.0(15) yes
Ir41 . C75 C76 . 124.4(11) yes
C74 . C75 C76 . 127.2(17) yes
C71 . C75 C76 . 128.6(16) yes
C75 . C76 H761 . 109.5 no
C75 . C76 H762 . 109.7 no
H761 . C76 H762 . 109.5 no
C75 . C76 H763 . 109.2 no
H761 . C76 H763 . 109.5 no
H762 . C76 H763 . 109.5 no
C74 . C77 H771 . 109.6 no
C74 . C77 H772 . 109.5 no
H771 . C77 H772 . 109.5 no
C74 . C77 H773 . 109.3 no
H771 . C77 H773 . 109.5 no
H772 . C77 H773 . 109.5 no
C73 . C78 H781 . 109.7 no
C73 . C78 H782 . 109.3 no
H781 . C78 H782 . 109.5 no
C73 . C78 H783 . 109.4 no
H781 . C78 H783 . 109.5 no
H782 . C78 H783 . 109.5 no
C72 . C79 H791 . 109.2 no
C72 . C79 H792 . 109.1 no
H791 . C79 H792 . 109.5 no
C72 . C79 H793 . 110.1 no
H791 . C79 H793 . 109.5 no
H792 . C79 H793 . 109.5 no
C71 . C80 H801 . 109.9 no
C71 . C80 H802 . 109.4 no
H801 . C80 H802 . 109.5 no
C71 . C80 H803 . 109.1 no
H801 . C80 H803 . 109.5 no
H802 . C80 H803 . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ir1 Cl2 . 2.389(3) yes
Ir1 N3 . 2.074(11) yes
Ir1 C6 . 2.030(12) yes
Ir1 C31 . 2.140(13) yes
Ir1 C32 . 2.126(14) yes
Ir1 C33 . 2.248(13) yes
Ir1 C34 . 2.252(13) yes
Ir1 C35 . 2.173(14) yes
N3 C4 . 1.297(16) yes
N3 C8 . 1.420(17) yes
C4 C5 . 1.452(18) yes
C4 H41 . 0.950 no
C5 C7 2_666 1.388(16) yes
C5 C6 . 1.429(18) yes
C6 C7 . 1.389(18) yes
C7 H71 . 0.950 no
C8 C9 . 1.40(2) yes
C8 C30 . 1.38(2) yes
C9 C10 . 1.38(2) yes
C9 H91 . 0.950 no
C10 C11 . 1.40(2) yes
C10 H101 . 0.950 no
C11 N12 . 1.404(19) yes
C11 C29 . 1.39(2) yes
N12 C13 . 1.48(2) yes
N12 C21 . 1.45(2) yes
C13 C14 . 1.544(9) yes
C13 H131 . 0.950 no
C13 H132 . 0.950 no
C14 C15 . 1.556(9) yes
C14 H141 . 0.950 no
C14 H142 . 0.950 no
C15 C16 . 1.553(9) yes
C15 H151 . 0.950 no
C15 H152 . 0.950 no
C16 C17 . 1.553(9) yes
C16 H161 . 0.950 no
C16 H162 . 0.950 no
C17 C18 . 1.555(9) yes
C17 H171 . 0.950 no
C17 H172 . 0.950 no
C18 C19 . 1.544(9) yes
C18 H181 . 0.950 no
C18 H182 . 0.950 no
C19 C20 . 1.552(10) yes
C19 H191 . 0.950 no
C19 H192 . 0.950 no
C20 H201 . 0.950 no
C20 H202 . 0.950 no
C20 H203 . 0.950 no
C21 C22 . 1.542(9) yes
C21 H211 . 0.950 no
C21 H212 . 0.950 no
C22 C23 . 1.545(9) yes
C22 H221 . 0.950 no
C22 H222 . 0.950 no
C23 C24 . 1.552(9) yes
C23 H231 . 0.950 no
C23 H232 . 0.950 no
C24 C25 . 1.551(9) yes
C24 H241 . 0.950 no
C24 H242 . 0.950 no
C25 C26 . 1.539(9) yes
C25 H251 . 0.950 no
C25 H252 . 0.950 no
C26 C27 . 1.543(9) yes
C26 H261 . 0.950 no
C26 H262 . 0.950 no
C27 C28 . 1.546(9) yes
C27 H271 . 0.950 no
C27 H272 . 0.950 no
C28 H281 . 0.950 no
C28 H282 . 0.950 no
C28 H283 . 0.950 no
C29 C30 . 1.399(19) yes
C29 H291 . 0.950 no
C30 H301 . 0.950 no
C31 C32 . 1.42(2) yes
C31 C35 . 1.48(2) yes
C31 C40 . 1.50(2) yes
C32 C33 . 1.43(2) yes
C32 C39 . 1.52(2) yes
C33 C34 . 1.36(2) yes
C33 C38 . 1.49(2) yes
C34 C35 . 1.42(2) yes
C34 C37 . 1.533(19) yes
C35 C36 . 1.49(2) yes
C36 H361 . 0.950 no
C36 H362 . 0.950 no
C36 H363 . 0.950 no
C37 H371 . 0.950 no
C37 H372 . 0.950 no
C37 H373 . 0.950 no
C38 H381 . 0.950 no
C38 H382 . 0.950 no
C38 H383 . 0.950 no
C39 H391 . 0.950 no
C39 H392 . 0.950 no
C39 H393 . 0.950 no
C40 H401 . 0.950 no
C40 H402 . 0.950 no
C40 H403 . 0.950 no
Ir41 Cl42 . 2.394(4) yes
Ir41 N43 . 2.044(12) yes
Ir41 C46 . 2.017(13) yes
Ir41 C71 . 2.143(14) yes
Ir41 C72 . 2.128(15) yes
Ir41 C73 . 2.255(14) yes
Ir41 C74 . 2.235(14) yes
Ir41 C75 . 2.173(15) yes
N43 C44 . 1.318(16) yes
N43 C48 . 1.451(18) yes
C44 C45 . 1.421(19) yes
C44 H441 . 0.950 no
C45 C47 2_566 1.408(17) yes
C45 C46 . 1.425(19) yes
C46 C47 . 1.369(19) yes
C47 H471 . 0.950 no
C48 C49 . 1.38(2) yes
C48 C70 . 1.41(2) yes
C49 C50 . 1.33(2) yes
C49 H491 . 0.950 no
C50 C51 . 1.44(3) yes
C50 H501 . 0.950 no
C51 N52 . 1.41(2) yes
C51 C69 . 1.38(2) yes
N52 C53 . 1.43(2) yes
N52 C61 . 1.37(2) yes
C53 C54 . 1.540(9) yes
C53 H531 . 0.950 no
C53 H532 . 0.950 no
C54 C55 . 1.544(9) yes
C54 H541 . 0.950 no
C54 H542 . 0.950 no
C55 C56 . 1.537(9) yes
C55 H551 . 0.950 no
C55 H552 . 0.950 no
C56 C57 . 1.555(9) yes
C56 H561 . 0.950 no
C56 H562 . 0.950 no
C57 C58 . 1.556(10) yes
C57 H571 . 0.950 no
C57 H572 . 0.950 no
C58 C59 . 1.545(10) yes
C58 H581 . 0.950 no
C58 H582 . 0.950 no
C59 C60 . 1.549(10) yes
C59 H591 . 0.950 no
C59 H592 . 0.950 no
C60 H601 . 0.950 no
C60 H602 . 0.950 no
C60 H603 . 0.950 no
C61 C62 . 1.547(9) yes
C61 H611 . 0.950 no
C61 H612 . 0.950 no
C62 C63 . 1.552(9) yes
C62 H621 . 0.950 no
C62 H622 . 0.950 no
C63 C64 . 1.539(9) yes
C63 H631 . 0.950 no
C63 H632 . 0.950 no
C64 C65 . 1.525(9) yes
C64 H641 . 0.950 no
C64 H642 . 0.950 no
C65 C66 . 1.562(9) yes
C65 H651 . 0.950 no
C65 H652 . 0.950 no
C66 C67 . 1.548(10) yes
C66 H661 . 0.950 no
C66 H662 . 0.950 no
C67 C68 . 1.554(10) yes
C67 H671 . 0.950 no
C67 H672 . 0.950 no
C68 H681 . 0.950 no
C68 H682 . 0.950 no
C68 H683 . 0.950 no
C69 C70 . 1.40(2) yes
C69 H691 . 0.950 no
C70 H701 . 0.950 no
C71 C72 . 1.40(2) yes
C71 C75 . 1.39(2) yes
C71 C80 . 1.56(2) yes
C72 C73 . 1.50(2) yes
C72 C79 . 1.49(2) yes
C73 C74 . 1.38(2) yes
C73 C78 . 1.48(2) yes
C74 C75 . 1.46(2) yes
C74 C77 . 1.52(2) yes
C75 C76 . 1.46(3) yes
C76 H761 . 0.950 no
C76 H762 . 0.950 no
C76 H763 . 0.950 no
C77 H771 . 0.950 no
C77 H772 . 0.950 no
C77 H773 . 0.950 no
C78 H781 . 0.950 no
C78 H782 . 0.950 no
C78 H783 . 0.950 no
C79 H791 . 0.950 no
C79 H792 . 0.950 no
C79 H793 . 0.950 no
C80 H801 . 0.950 no
C80 H802 . 0.950 no
C80 H803 . 0.950 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C18 H181 C59 3_646 156.3(9) 0.950 2.453 3.35(3) yes
C20 H201 C39 2_656 152.7(11) 0.950 2.533 3.41(3) yes
C59 H592 C18 3_656 152.8(8) 0.950 2.472 3.35(3) yes
#BEGIN Loops that were not found in dictionaries:
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
-2 0 16 x
#END Loops that were not found in dictionaries
