#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/60/7106031.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_7106031
loop_
_publ_author_name
'Christina Y. Tang'
'Jan Lednik'
'Dragoslav Vidovic'
'Amber L. Thompson'
'Simon Aldridge'
_publ_section_title
;
 Responses to unsaturation in iridium mono(N-heterocyclic carbene)
 complexes: synthesis and oligomerization of [LIr(H)2Cl] and [LIr(H)2]+
;
_journal_name_full               Chem.Commun.
_journal_page_first              2523
_journal_paper_doi               10.1039/c0cc05431c
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C58 H72 Cl Ir2 N4, C32 H12 B F24'
_chemical_formula_sum            'C90 H84 B Cl F24 Ir2 N4'
_chemical_formula_weight         2108.34
_chemical_melting_point          ?
_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
_audit_creation_date             10-10-25
_audit_creation_method           CRYSTALS_ver_14.03
_cell_angle_alpha                94.97(3)
_cell_angle_beta                 110.90(3)
_cell_angle_gamma                94.15(3)
_cell_formula_units_Z            2
_cell_length_a                   15.333(3)
_cell_length_b                   15.589(3)
_cell_length_c                   19.855(4)
_cell_measurement_reflns_used    17645
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     4389.7(18)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_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    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            71291
_diffrn_reflns_theta_full        25.270
_diffrn_reflns_theta_max         27.467
_diffrn_reflns_theta_min         5.099
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.157
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.080
_refine_diff_density_max         3.06
_refine_diff_density_min         -3.36
_refine_ls_extinction_coef       96.533
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9087
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1320
_refine_ls_number_reflns         19837
_refine_ls_number_restraints     1204
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.0130284
_refine_ls_shift/su_mean         0.4666595
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F²) + ( 0.04P)² +27.63P]
,where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1206
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1205
_reflns_limit_h_max              18
_reflns_limit_h_min              -19
_reflns_limit_k_max              20
_reflns_limit_k_min              -20
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                13842
_reflns_number_total             19838
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0837
_oxford_refine_ls_scale          0.15306(4)
_oxford_reflns_number_all        19838
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 076ct09
_cod_data_source_file            C0CC05431C.TXT
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4389.4(18)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C90 H84 B1 Cl1 F24 Ir2 N4'
_cod_database_code               7106031
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Ir1 Ir 0.539555(15) 0.780310(15) 0.201446(15) 0.0454 1.0000 Uani . . . . . . .
Cl2 Cl 0.67085(11) 0.70456(11) 0.26570(11) 0.0600 1.0000 Uani . . . . . . .
Ir3 Ir 0.715260(15) 0.572539(14) 0.221322(13) 0.0380 1.0000 Uani . . . . . . .
C4 C 0.5696(4) 0.5276(5) 0.1481(4) 0.0612 1.0000 Uani . . . . . . .
C5 C 0.6133(6) 0.5659(6) 0.1092(5) 0.0805 1.0000 Uani . . . . . . .
C6 C 0.6592(9) 0.5234(6) 0.0604(5) 0.0956 1.0000 Uani . . . . . . .
C7 C 0.7129(7) 0.4530(8) 0.0882(6) 0.1094 1.0000 Uani . . . . . . .
C8 C 0.7612(5) 0.4705(6) 0.1719(5) 0.0826 1.0000 Uani . . . . . . .
C9 C 0.7173(7) 0.4367(5) 0.2155(6) 0.0863 1.0000 Uani . . . . . . .
C10 C 0.6207(6) 0.3894(5) 0.1946(5) 0.0826 1.0000 Uani . . . . . . .
C11 C 0.5465(6) 0.4282(5) 0.1378(6) 0.0834 1.0000 Uani . . . . . . .
C12 C 0.8477(4) 0.6028(4) 0.2984(3) 0.0407 1.0000 Uani . . . . . . .
N13 N 0.8910(3) 0.5703(3) 0.3618(3) 0.0451 1.0000 Uani . . . . . . .
C14 C 0.9833(4) 0.6092(5) 0.3966(4) 0.0556 1.0000 Uani . . . . . . .
C15 C 0.9973(5) 0.6672(5) 0.3552(4) 0.0560 1.0000 Uani . . . . . . .
N16 N 0.9154(3) 0.6631(3) 0.2949(3) 0.0449 1.0000 Uani . . . . . . .
C17 C 0.9035(4) 0.7216(4) 0.2398(4) 0.0477 1.0000 Uani . . . . . . .
C18 C 0.8859(4) 0.8054(4) 0.2554(4) 0.0483 1.0000 Uani . . . . . . .
C19 C 0.8755(5) 0.8617(5) 0.2036(5) 0.0620 1.0000 Uani . . . . . . .
C20 C 0.8822(6) 0.8368(6) 0.1374(5) 0.0742 1.0000 Uani . . . . . . .
C21 C 0.9034(7) 0.7540(6) 0.1249(5) 0.0801 1.0000 Uani . . . . . . .
C22 C 0.9165(6) 0.6954(5) 0.1758(4) 0.0641 1.0000 Uani . . . . . . .
C23 C 0.9482(8) 0.6073(6) 0.1616(6) 0.0988 1.0000 Uani . . . . . . .
C24 C 0.8660(8) 0.8992(8) 0.0801(7) 0.1155 1.0000 Uani . . . . . . .
C25 C 0.8817(5) 0.8382(5) 0.3275(4) 0.0644 1.0000 Uani . . . . . . .
C26 C 0.8517(4) 0.5049(4) 0.3928(3) 0.0467 1.0000 Uani . . . . . . .
C27 C 0.7919(5) 0.5280(5) 0.4284(3) 0.0504 1.0000 Uani . . . . . . .
C28 C 0.7719(6) 0.6191(5) 0.4401(4) 0.0694 1.0000 Uani . . . . . . .
C29 C 0.7544(5) 0.4621(6) 0.4574(4) 0.0602 1.0000 Uani . . . . . . .
C30 C 0.7762(5) 0.3780(5) 0.4535(4) 0.0593 1.0000 Uani . . . . . . .
C31 C 0.8383(5) 0.3585(5) 0.4198(4) 0.0567 1.0000 Uani . . . . . . .
C32 C 0.8777(4) 0.4210(4) 0.3882(4) 0.0518 1.0000 Uani . . . . . . .
C33 C 0.9443(5) 0.3961(5) 0.3517(5) 0.0700 1.0000 Uani . . . . . . .
C34 C 0.7383(6) 0.3094(6) 0.4879(5) 0.0795 1.0000 Uani . . . . . . .
C35 C 0.4153(4) 0.7687(5) 0.1134(4) 0.0586 1.0000 Uani . . . . . . .
C36 C 0.4332(5) 0.8552(5) 0.1445(5) 0.0599 1.0000 Uani . . . . . . .
C37 C 0.4664(6) 0.9293(5) 0.1117(6) 0.0796 1.0000 Uani . . . . . . .
C38 C 0.5722(6) 0.9463(5) 0.1400(6) 0.0794 1.0000 Uani . . . . . . .
C39 C 0.6199(5) 0.8652(6) 0.1588(5) 0.0695 1.0000 Uani . . . . . . .
C40 C 0.5978(5) 0.7872(5) 0.1150(5) 0.0671 1.0000 Uani . . . . . . .
C41 C 0.5227(5) 0.7717(6) 0.0406(5) 0.0727 1.0000 Uani . . . . . . .
C42 C 0.4283(5) 0.7362(6) 0.0438(4) 0.0696 1.0000 Uani . . . . . . .
C43 C 0.4821(4) 0.7736(4) 0.2799(4) 0.0489 1.0000 Uani . . . . . . .
N44 N 0.4980(3) 0.8399(3) 0.3345(3) 0.0543 1.0000 Uani D . . . . . .
C45 C 0.4553(5) 0.8189(5) 0.3821(5) 0.0639 1.0000 Uani . . . . . . .
C46 C 0.4113(6) 0.7395(5) 0.3589(4) 0.0639 1.0000 Uani . . . . . . .
N47 N 0.4271(4) 0.7117(3) 0.2959(3) 0.0521 1.0000 Uani . . . . . . .
C48 C 0.3807(5) 0.6326(4) 0.2504(4) 0.0519 1.0000 Uani . . . . . . .
C49 C 0.2922(5) 0.6338(4) 0.1979(4) 0.0477 1.0000 Uani . . . . . . .
C50 C 0.2411(5) 0.7140(4) 0.1915(4) 0.0558 1.0000 Uani . . . . . . .
C51 C 0.2495(5) 0.5577(4) 0.1531(4) 0.0508 1.0000 Uani . . . . . . .
C52 C 0.2907(5) 0.4817(4) 0.1613(5) 0.0567 1.0000 Uani . . . . . . .
C53 C 0.3746(6) 0.4811(4) 0.2172(5) 0.0610 1.0000 Uani . . . . . . .
C54 C 0.4230(5) 0.5555(4) 0.2632(4) 0.0585 1.0000 Uani . . . . . . .
C55 C 0.5148(6) 0.5536(6) 0.3239(6) 0.0880 1.0000 Uani . . . . . . .
C56 C 0.2430(7) 0.4008(5) 0.1101(5) 0.0797 1.0000 Uani . . . . . . .
F66 F 0.1459(3) 0.5115(3) 0.3718(3) 0.0680 1.0000 Uani . . . . . . .
C67 C 0.1974(5) 0.5039(4) 0.3307(4) 0.0541 1.0000 Uani . . . . . . .
F68 F 0.1427(4) 0.5180(3) 0.2650(3) 0.0927 1.0000 Uani . . . . . . .
F69 F 0.2642(4) 0.5700(3) 0.3550(4) 0.0950 1.0000 Uani . . . . . . .
C70 C 0.2350(4) 0.4179(4) 0.3324(3) 0.0431 1.0000 Uani . . . . . . .
C71 C 0.3267(5) 0.4101(5) 0.3740(4) 0.0504 1.0000 Uani . . . . . . .
C72 C 0.3573(5) 0.3283(5) 0.3747(4) 0.0525 1.0000 Uani . . . . . . .
C73 C 0.2971(4) 0.2573(4) 0.3331(3) 0.0438 1.0000 Uani . . . . . . .
C74 C 0.2034(4) 0.2628(4) 0.2891(3) 0.0345 1.0000 Uani . . . . . . .
C75 C 0.1745(4) 0.3463(4) 0.2913(3) 0.0359 1.0000 Uani . . . . . . .
B76 B 0.1357(4) 0.1756(4) 0.2425(4) 0.0330 1.0000 Uani . . . . . . .
C77 C 0.1246(3) 0.1153(3) 0.3030(3) 0.0307 1.0000 Uani . . . . . . .
C78 C 0.1578(4) 0.0347(4) 0.3149(3) 0.0372 1.0000 Uani . . . . . . .
C79 C 0.1463(4) -0.0120(4) 0.3687(3) 0.0401 1.0000 Uani . . . . . . .
C80 C 0.0989(4) 0.0196(4) 0.4112(3) 0.0407 1.0000 Uani . . . . . . .
C81 C 0.0660(4) 0.0994(4) 0.4010(3) 0.0388 1.0000 Uani . . . . . . .
C82 C 0.0792(4) 0.1461(4) 0.3490(3) 0.0367 1.0000 Uani . . . . . . .
C83 C 0.0109(4) 0.1335(3) 0.4429(3) 0.0747 1.0000 Uani D . . . . . .
C87 C 0.1867(3) -0.0944(2) 0.3810(3) 0.0850 1.0000 Uani D . . . . . .
C91 C 0.0329(4) 0.1985(3) 0.1895(3) 0.0311 1.0000 Uani . . . . . . .
C92 C 0.0266(4) 0.2585(4) 0.1398(3) 0.0367 1.0000 Uani . . . . . . .
C93 C -0.0590(4) 0.2820(4) 0.0951(3) 0.0410 1.0000 Uani . . . . . . .
C94 C -0.1422(4) 0.2442(4) 0.0965(3) 0.0446 1.0000 Uani . . . . . . .
C95 C -0.1390(4) 0.1815(4) 0.1417(3) 0.0438 1.0000 Uani . . . . . . .
C96 C -0.0529(4) 0.1603(4) 0.1877(3) 0.0380 1.0000 Uani . . . . . . .
C97 C -0.2284(2) 0.1355(3) 0.1375(2) 0.0728 1.0000 Uani D . . . . . .
C101 C -0.0575(5) 0.3486(5) 0.0448(4) 0.0594 1.0000 Uani . . . . . . .
F102 F -0.0170(4) 0.3256(3) -0.0009(3) 0.0863 1.0000 Uani . . . . . . .
F103 F -0.0130(5) 0.4233(3) 0.0803(3) 0.1084 1.0000 Uani . . . . . . .
F104 F -0.1433(4) 0.3639(4) 0.0041(3) 0.1146 1.0000 Uani . . . . . . .
C105 C 0.1813(4) 0.1273(4) 0.1879(3) 0.0367 1.0000 Uani . . . . . . .
C106 C 0.2562(5) 0.1655(4) 0.1729(4) 0.0488 1.0000 Uani . . . . . . .
C107 C 0.2898(6) 0.1231(5) 0.1232(4) 0.0614 1.0000 Uani . . . . . . .
C108 C 0.2516(6) 0.0424(5) 0.0892(4) 0.0620 1.0000 Uani . . . . . . .
C109 C 0.1762(5) 0.0027(5) 0.1030(4) 0.0516 1.0000 Uani . . . . . . .
C110 C 0.1412(4) 0.0453(4) 0.1505(3) 0.0436 1.0000 Uani . . . . . . .
C111 C 0.1329(6) -0.0860(6) 0.0656(5) 0.0720 1.0000 Uani . . . . . . .
F112 F 0.1942(4) -0.1367(3) 0.0559(3) 0.0919 1.0000 Uani . . . . . . .
F113 F 0.0676(4) -0.0836(4) 0.0010(3) 0.1082 1.0000 Uani . . . . . . .
F114 F 0.0925(5) -0.1306(3) 0.1037(3) 0.1043 1.0000 Uani . . . . . . .
C115 C 0.3651(4) 0.1703(3) 0.1058(3) 0.1078 1.0000 Uani D . . . . . .
C119 C 0.4580(2) 0.3172(3) 0.4136(3) 0.0912 1.0000 Uani D . . . . . .
C130 C 0.5550(4) 0.9204(4) 0.3497(3) 0.0610 0.304(12) Uani D . P 1 1 . .
C131 C 0.5120(7) 0.9923(5) 0.3215(5) 0.0629 0.304(12) Uani D . P 1 1 . .
C132 C 0.5722(11) 1.0649(5) 0.3239(6) 0.0689 0.304(12) Uani D . P 1 1 . .
C133 C 0.6677(10) 1.0663(7) 0.3541(7) 0.0701 0.304(12) Uani D . P 1 1 . .
C134 C 0.7070(7) 0.9956(9) 0.3836(6) 0.0675 0.304(12) Uani D . P 1 1 . .
C135 C 0.6519(5) 0.9206(7) 0.3840(5) 0.0636 0.304(12) Uani D . P 1 1 . .
C136 C 0.4089(9) 0.9912(7) 0.2889(5) 0.0649 0.304(12) Uani D . P 1 1 . .
C137 C 0.7302(14) 1.1465(9) 0.3554(8) 0.0755 0.304(12) Uani D . P 1 1 . .
C138 C 0.6947(6) 0.8446(9) 0.4163(5) 0.0630 0.304(12) Uani D . P 1 1 . .
C140 C 0.5406(3) 0.9293(3) 0.3350(3) 0.0565 0.696(12) Uani D . P 1 2 . .
C141 C 0.4802(4) 0.9900(3) 0.3028(4) 0.0574 0.696(12) Uani D . P 1 2 . .
C142 C 0.5237(5) 1.0701(3) 0.2961(4) 0.0637 0.696(12) Uani D . P 1 2 . .
C143 C 0.6201(5) 1.0872(4) 0.3197(4) 0.0692 0.696(12) Uani D . P 1 2 . .
C144 C 0.6768(4) 1.0275(5) 0.3534(4) 0.0672 0.696(12) Uani D . P 1 2 . .
C145 C 0.6391(3) 0.9459(4) 0.3630(4) 0.0651 0.696(12) Uani D . P 1 2 . .
C146 C 0.3770(5) 0.9730(4) 0.2795(4) 0.0572 0.696(12) Uani D . P 1 2 . .
C147 C 0.6638(7) 1.1732(5) 0.3088(5) 0.0815 0.696(12) Uani D . P 1 2 . .
C148 C 0.7002(4) 0.8834(5) 0.4017(4) 0.0743 0.696(12) Uani D . P 1 2 . .
F150 F 0.1453(5) -0.1479(5) 0.4130(4) 0.0853 0.6271 Uani D . . 2 1 . .
F151 F 0.2779(4) -0.0790(5) 0.4269(4) 0.0903 0.6271 Uani D . . 2 1 . .
F152 F 0.1886(6) -0.1426(5) 0.3232(4) 0.1003 0.6271 Uani D . . 2 1 . .
F155 F 0.1742(9) -0.1323(9) 0.4357(5) 0.0872 0.3729 Uani D . . 2 2 . .
F156 F 0.2764(5) -0.1008(8) 0.3896(7) 0.0919 0.3729 Uani D . . 2 2 . .
F157 F 0.1360(8) -0.1490(7) 0.3200(5) 0.0892 0.3729 Uani D . . 2 2 . .
F160 F -0.0169(10) 0.2119(5) 0.4333(7) 0.0748 0.324(7) Uani D . P 2 3 . .
F161 F 0.0654(9) 0.1392(10) 0.5141(4) 0.0926 0.324(7) Uani D . P 2 3 . .
F162 F -0.0667(8) 0.0823(7) 0.4359(8) 0.0785 0.324(7) Uani D . P 2 3 . .
F165 F 0.0386(5) 0.2152(3) 0.4724(4) 0.0794 0.676(7) Uani D . P 2 4 . .
F166 F 0.0118(6) 0.0897(4) 0.4981(4) 0.0824 0.676(7) Uani D . P 2 4 . .
F167 F -0.0813(4) 0.1323(6) 0.4015(4) 0.0971 0.676(7) Uani D . P 2 4 . .
F170 F 0.3233(7) 0.2201(6) 0.0530(5) 0.1079 0.619(12) Uani D . P 3 1 . .
F171 F 0.4205(7) 0.1249(6) 0.0804(6) 0.1105 0.619(12) Uani D . P 3 1 . .
F172 F 0.4249(7) 0.2266(7) 0.1614(4) 0.1232 0.619(12) Uani D . P 3 1 . .
F175 F 0.3638(11) 0.2479(6) 0.0818(8) 0.1115 0.381(12) Uani D . P 3 2 . .
F176 F 0.3736(11) 0.1147(8) 0.0525(7) 0.1064 0.381(12) Uani D . P 3 2 . .
F177 F 0.4473(6) 0.1750(11) 0.1613(6) 0.1127 0.381(12) Uani D . P 3 2 . .
F180 F 0.4733(4) 0.2401(4) 0.4376(5) 0.0950 0.749(10) Uani D . P 3 3 . .
F181 F 0.5117(4) 0.3269(6) 0.3733(3) 0.0965 0.749(10) Uani D . P 3 3 . .
F182 F 0.4989(5) 0.3755(5) 0.4729(4) 0.1104 0.749(10) Uani D . P 3 3 . .
F185 F 0.4624(12) 0.2817(15) 0.4740(8) 0.0979 0.251(10) Uani D . P 3 4 . .
F186 F 0.5047(11) 0.2677(13) 0.3828(10) 0.1013 0.251(10) Uani D . P 3 4 . .
F187 F 0.5126(11) 0.3931(7) 0.4377(11) 0.0911 0.251(10) Uani D . P 3 4 . .
F190 F -0.2180(10) 0.1039(11) 0.2006(6) 0.0769 0.43(2) Uani D . P 4 1 . .
F191 F -0.3052(7) 0.1772(10) 0.1226(9) 0.0721 0.43(2) Uani D . P 4 1 . .
F192 F -0.2537(10) 0.0651(9) 0.0870(8) 0.0870 0.43(2) Uani D . P 4 1 . .
F195 F -0.2225(7) 0.0770(7) 0.1845(5) 0.0688 0.57(2) Uani D . P 4 2 . .
F196 F -0.2815(8) 0.1940(6) 0.1527(9) 0.0862 0.57(2) Uani D . P 4 2 . .
F197 F -0.2825(8) 0.0933(9) 0.0721(4) 0.0867 0.57(2) Uani D . P 4 2 . .
H41 H 0.5228 0.5601 0.1585 0.0750 1.0000 Uiso R . . . . . .
H51 H 0.5927 0.6225 0.0961 0.1022 1.0000 Uiso R . . . . . .
H61 H 0.7010 0.5671 0.0515 0.1171 1.0000 Uiso R . . . . . .
H62 H 0.6089 0.5005 0.0148 0.1172 1.0000 Uiso R . . . . . .
H71 H 0.7606 0.4472 0.0667 0.1271 1.0000 Uiso R . . . . . .
H72 H 0.6702 0.3994 0.0759 0.1272 1.0000 Uiso R . . . . . .
H81 H 0.8292 0.4703 0.1900 0.0930 1.0000 Uiso R . . . . . .
H91 H 0.7624 0.4198 0.2608 0.1031 1.0000 Uiso R . . . . . .
H101 H 0.6037 0.3914 0.2373 0.0972 1.0000 Uiso R . . . . . .
H102 H 0.6220 0.3295 0.1771 0.0970 1.0000 Uiso R . . . . . .
H111 H 0.5466 0.4057 0.0902 0.1001 1.0000 Uiso R . . . . . .
H112 H 0.4847 0.4129 0.1403 0.1000 1.0000 Uiso R . . . . . .
H141 H 1.0263 0.5967 0.4403 0.0680 1.0000 Uiso R . . . . . .
H151 H 1.0521 0.7038 0.3641 0.0661 1.0000 Uiso R . . . . . .
H191 H 0.8632 0.9183 0.2137 0.0710 1.0000 Uiso R . . . . . .
H211 H 0.9094 0.7363 0.0807 0.0962 1.0000 Uiso R . . . . . .
H231 H 0.9867 0.6118 0.1326 0.1480 1.0000 Uiso R . . . . . .
H232 H 0.9842 0.5884 0.2072 0.1480 1.0000 Uiso R . . . . . .
H233 H 0.8935 0.5664 0.1362 0.1481 1.0000 Uiso R . . . . . .
H243 H 0.8783 0.8727 0.0395 0.1670 1.0000 Uiso R . . . . . .
H242 H 0.9076 0.9517 0.1009 0.1670 1.0000 Uiso R . . . . . .
H241 H 0.8018 0.9120 0.0645 0.1670 1.0000 Uiso R . . . . . .
H251 H 0.8470 0.8876 0.3229 0.0990 1.0000 Uiso R . . . . . .
H252 H 0.9440 0.8548 0.3625 0.0990 1.0000 Uiso R . . . . . .
H253 H 0.8511 0.7936 0.3443 0.0991 1.0000 Uiso R . . . . . .
H283 H 0.7380 0.6230 0.4725 0.1041 1.0000 Uiso R . . . . . .
H282 H 0.8301 0.6560 0.4613 0.1040 1.0000 Uiso R . . . . . .
H281 H 0.7352 0.6376 0.3947 0.1040 1.0000 Uiso R . . . . . .
H291 H 0.7130 0.4762 0.4805 0.0751 1.0000 Uiso R . . . . . .
H311 H 0.8545 0.3020 0.4172 0.0671 1.0000 Uiso R . . . . . .
H333 H 0.9262 0.3379 0.3281 0.1070 1.0000 Uiso R . . . . . .
H332 H 1.0068 0.4000 0.3871 0.1070 1.0000 Uiso R . . . . . .
H331 H 0.9432 0.4344 0.3162 0.1070 1.0000 Uiso R . . . . . .
H341 H 0.7824 0.2668 0.5009 0.1212 1.0000 Uiso R . . . . . .
H342 H 0.7300 0.3353 0.5308 0.1211 1.0000 Uiso R . . . . . .
H343 H 0.6787 0.2819 0.4535 0.1211 1.0000 Uiso R . . . . . .
H351 H 0.3634 0.7359 0.1212 0.0721 1.0000 Uiso R . . . . . .
H361 H 0.3932 0.8719 0.1715 0.0740 1.0000 Uiso R . . . . . .
H371 H 0.4406 0.9813 0.1234 0.0951 1.0000 Uiso R . . . . . .
H372 H 0.4438 0.9143 0.0594 0.0950 1.0000 Uiso R . . . . . .
H381 H 0.5921 0.9881 0.1834 0.0931 1.0000 Uiso R . . . . . .
H382 H 0.5911 0.9703 0.1028 0.0931 1.0000 Uiso R . . . . . .
H391 H 0.6860 0.8765 0.1912 0.0811 1.0000 Uiso R . . . . . .
H401 H 0.6511 0.7536 0.1214 0.0820 1.0000 Uiso R . . . . . .
H411 H 0.5150 0.8269 0.0203 0.0901 1.0000 Uiso R . . . . . .
H412 H 0.5411 0.7308 0.0094 0.0901 1.0000 Uiso R . . . . . .
H421 H 0.3768 0.7520 0.0029 0.0831 1.0000 Uiso R . . . . . .
H422 H 0.4263 0.6735 0.0407 0.0830 1.0000 Uiso R . . . . . .
H451 H 0.4571 0.8544 0.4228 0.0791 1.0000 Uiso R . . . . . .
H461 H 0.3763 0.7080 0.3802 0.0781 1.0000 Uiso R . . . . . .
H503 H 0.1927 0.7097 0.1445 0.0870 1.0000 Uiso R . . . . . .
H502 H 0.2845 0.7646 0.1982 0.0871 1.0000 Uiso R . . . . . .
H501 H 0.2134 0.7188 0.2278 0.0871 1.0000 Uiso R . . . . . .
H511 H 0.1913 0.5581 0.1159 0.0651 1.0000 Uiso R . . . . . .
H531 H 0.4011 0.4291 0.2245 0.0720 1.0000 Uiso R . . . . . .
H553 H 0.5251 0.4947 0.3317 0.1270 1.0000 Uiso R . . . . . .
H552 H 0.5651 0.5803 0.3120 0.1271 1.0000 Uiso R . . . . . .
H551 H 0.5134 0.5841 0.3676 0.1270 1.0000 Uiso R . . . . . .
H561 H 0.2408 0.3536 0.1385 0.1220 1.0000 Uiso R . . . . . .
H562 H 0.2793 0.3877 0.0800 0.1221 1.0000 Uiso R . . . . . .
H563 H 0.1796 0.4103 0.0800 0.1221 1.0000 Uiso R . . . . . .
H711 H 0.3679 0.4584 0.4013 0.0620 1.0000 Uiso R . . . . . .
H731 H 0.3200 0.2035 0.3341 0.0550 1.0000 Uiso R . . . . . .
H751 H 0.1124 0.3542 0.2640 0.0428 1.0000 Uiso R . . . . . .
H781 H 0.1886 0.0112 0.2860 0.0450 1.0000 Uiso R . . . . . .
H801 H 0.0894 -0.0123 0.4460 0.0520 1.0000 Uiso R . . . . . .
H821 H 0.0564 0.1999 0.3436 0.0461 1.0000 Uiso R . . . . . .
H921 H 0.0820 0.2833 0.1362 0.0452 1.0000 Uiso R . . . . . .
H941 H -0.1997 0.2602 0.0665 0.0550 1.0000 Uiso R . . . . . .
H961 H -0.0530 0.1183 0.2187 0.0483 1.0000 Uiso R . . . . . .
H1061 H 0.2850 0.2202 0.1967 0.0611 1.0000 Uiso R . . . . . .
H1081 H 0.2751 0.0140 0.0570 0.0730 1.0000 Uiso R . . . . . .
H1101 H 0.0888 0.0186 0.1575 0.0530 1.0000 Uiso R . . . . . .
H1321 H 0.5455 1.1128 0.3036 0.0810 0.304(12) Uiso R . P 1 1 . .
H1341 H 0.7722 0.9986 0.4030 0.0830 0.304(12) Uiso R . P 1 1 . .
H1361 H 0.3903 1.0437 0.3060 0.0920 0.304(12) Uiso R . P 1 1 . .
H1362 H 0.3810 0.9426 0.3036 0.0920 0.304(12) Uiso R . P 1 1 . .
H1363 H 0.3884 0.9853 0.2367 0.0920 0.304(12) Uiso R . P 1 1 . .
H1373 H 0.7953 1.1386 0.3792 0.1110 0.304(12) Uiso R . P 1 1 . .
H1372 H 0.7154 1.1957 0.3804 0.1110 0.304(12) Uiso R . P 1 1 . .
H1371 H 0.7182 1.1558 0.3057 0.1110 0.304(12) Uiso R . P 1 1 . .
H1381 H 0.7597 0.8498 0.4213 0.1020 0.304(12) Uiso R . P 1 1 . .
H1382 H 0.6907 0.8430 0.4633 0.1019 0.304(12) Uiso R . P 1 1 . .
H1383 H 0.6631 0.7918 0.3862 0.1020 0.304(12) Uiso R . P 1 1 . .
H1421 H 0.4862 1.1119 0.2744 0.0771 0.696(12) Uiso R . P 1 2 . .
H1441 H 0.7417 1.0416 0.3705 0.0801 0.696(12) Uiso R . P 1 2 . .
H1461 H 0.3481 1.0080 0.2416 0.0901 0.696(12) Uiso R . P 1 2 . .
H1462 H 0.3576 0.9872 0.3195 0.0900 0.696(12) Uiso R . P 1 2 . .
H1463 H 0.3581 0.9126 0.2613 0.0900 0.696(12) Uiso R . P 1 2 . .
H1473 H 0.7305 1.1730 0.3226 0.1152 0.696(12) Uiso R . P 1 2 . .
H1472 H 0.6507 1.2197 0.3377 0.1150 0.696(12) Uiso R . P 1 2 . .
H1471 H 0.6368 1.1816 0.2585 0.1149 0.696(12) Uiso R . P 1 2 . .
H1481 H 0.7621 0.9128 0.4277 0.1100 0.696(12) Uiso R . P 1 2 . .
H1482 H 0.6760 0.8590 0.4352 0.1099 0.696(12) Uiso R . P 1 2 . .
H1483 H 0.7029 0.8376 0.3669 0.1101 0.696(12) Uiso R . P 1 2 . .
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'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 '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'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 '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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl2 . Ir1 . C35 . 143.9(2) yes
Cl2 . Ir1 . C36 . 174.95(19) yes
C35 . Ir1 . C36 . 39.1(3) yes
Cl2 . Ir1 . C39 . 94.8(2) yes
C35 . Ir1 . C39 . 96.8(3) yes
C36 . Ir1 . C39 . 80.4(3) yes
Cl2 . Ir1 . C40 . 88.0(2) yes
C35 . Ir1 . C40 . 81.3(3) yes
C36 . Ir1 . C40 . 88.8(3) yes
C39 . Ir1 . C40 . 36.7(3) yes
Cl2 . Ir1 . C43 . 93.12(17) yes
C35 . Ir1 . C43 . 97.3(3) yes
C36 . Ir1 . C43 . 90.1(3) yes
C39 . Ir1 . C43 . 143.8(3) yes
C40 . Ir1 . C43 . 178.6(3) yes
Ir1 . Cl2 . Ir3 . 126.91(8) yes
Cl2 . Ir3 . C4 . 92.63(19) yes
Cl2 . Ir3 . C5 . 95.7(3) yes
C4 . Ir3 . C5 . 35.3(3) yes
Cl2 . Ir3 . C8 . 170.5(4) yes
C4 . Ir3 . C8 . 89.1(3) yes
C5 . Ir3 . C8 . 80.4(4) yes
Cl2 . Ir3 . C9 . 150.9(4) yes
C4 . Ir3 . C9 . 79.0(3) yes
C5 . Ir3 . C9 . 93.2(4) yes
C8 . Ir3 . C9 . 38.5(4) yes
Cl2 . Ir3 . C12 . 89.07(17) yes
C4 . Ir3 . C12 . 172.3(3) yes
C5 . Ir3 . C12 . 151.9(3) yes
C8 . Ir3 . C12 . 90.4(3) yes
C9 . Ir3 . C12 . 95.9(3) yes
Ir3 . C4 . C5 . 72.3(4) yes
Ir3 . C4 . C11 . 113.4(5) yes
C5 . C4 . C11 . 120.8(8) yes
Ir3 . C4 . H41 . 113.5 no
C5 . C4 . H41 . 115.1 no
C11 . C4 . H41 . 114.7 no
Ir3 . C5 . C4 . 72.4(5) yes
Ir3 . C5 . C6 . 106.2(6) yes
C4 . C5 . C6 . 128.1(9) yes
Ir3 . C5 . H51 . 113.1 no
C4 . C5 . H51 . 114.0 no
C6 . C5 . H51 . 113.6 no
C5 . C6 . C7 . 115.6(8) yes
C5 . C6 . H61 . 108.9 no
C7 . C6 . H61 . 107.8 no
C5 . C6 . H62 . 106.9 no
C7 . C6 . H62 . 108.0 no
H61 . C6 . H62 . 109.5 no
C6 . C7 . C8 . 110.4(8) yes
C6 . C7 . H71 . 109.6 no
C8 . C7 . H71 . 109.4 no
C6 . C7 . H72 . 108.9 no
C8 . C7 . H72 . 108.6 no
H71 . C7 . H72 . 110.1 no
C7 . C8 . Ir3 . 115.2(6) yes
C7 . C8 . C9 . 119.7(8) yes
Ir3 . C8 . C9 . 71.7(4) yes
C7 . C8 . H81 . 114.5 no
Ir3 . C8 . H81 . 114.1 no
C9 . C8 . H81 . 114.9 no
Ir3 . C9 . C8 . 69.8(5) yes
Ir3 . C9 . C10 . 112.1(6) yes
C8 . C9 . C10 . 129.6(9) yes
Ir3 . C9 . H91 . 111.4 no
C8 . C9 . H91 . 112.7 no
C10 . C9 . H91 . 112.5 no
C9 . C10 . C11 . 113.5(7) yes
C9 . C10 . H101 . 108.5 no
C11 . C10 . H101 . 107.2 no
C9 . C10 . H102 . 108.6 no
C11 . C10 . H102 . 109.3 no
H101 . C10 . H102 . 109.6 no
C4 . C11 . C10 . 109.8(6) yes
C4 . C11 . H111 . 108.3 no
C10 . C11 . H111 . 108.1 no
C4 . C11 . H112 . 110.3 no
C10 . C11 . H112 . 110.4 no
H111 . C11 . H112 . 109.8 no
Ir3 . C12 . N13 . 131.0(5) yes
Ir3 . C12 . N16 . 125.4(4) yes
N13 . C12 . N16 . 103.5(5) yes
C12 . N13 . C14 . 111.3(5) yes
C12 . N13 . C26 . 127.3(5) yes
C14 . N13 . C26 . 121.5(5) yes
N13 . C14 . C15 . 106.7(6) yes
N13 . C14 . H141 . 126.3 no
C15 . C14 . H141 . 127.0 no
C14 . C15 . N16 . 107.5(6) yes
C14 . C15 . H151 . 127.0 no
N16 . C15 . H151 . 125.5 no
C15 . N16 . C12 . 111.0(5) yes
C15 . N16 . C17 . 122.5(5) yes
C12 . N16 . C17 . 126.3(5) yes
N16 . C17 . C18 . 118.1(6) yes
N16 . C17 . C22 . 120.4(6) yes
C18 . C17 . C22 . 121.3(7) yes
C17 . C18 . C19 . 118.5(7) yes
C17 . C18 . C25 . 122.5(6) yes
C19 . C18 . C25 . 119.0(7) yes
C18 . C19 . C20 . 122.0(7) yes
C18 . C19 . H191 . 118.9 no
C20 . C19 . H191 . 119.1 no
C19 . C20 . C21 . 117.9(8) yes
C19 . C20 . C24 . 120.7(9) yes
C21 . C20 . C24 . 121.4(9) yes
C20 . C21 . C22 . 122.3(8) yes
C20 . C21 . H211 . 119.0 no
C22 . C21 . H211 . 118.6 no
C21 . C22 . C17 . 117.7(7) yes
C21 . C22 . C23 . 120.0(8) yes
C17 . C22 . C23 . 122.2(7) yes
C22 . C23 . H231 . 109.9 no
C22 . C23 . H232 . 109.2 no
H231 . C23 . H232 . 109.2 no
C22 . C23 . H233 . 108.9 no
H231 . C23 . H233 . 109.7 no
H232 . C23 . H233 . 110.0 no
C20 . C24 . H243 . 109.2 no
C20 . C24 . H242 . 109.0 no
H243 . C24 . H242 . 110.0 no
C20 . C24 . H241 . 109.2 no
H243 . C24 . H241 . 109.5 no
H242 . C24 . H241 . 109.8 no
C18 . C25 . H251 . 110.2 no
C18 . C25 . H252 . 110.0 no
H251 . C25 . H252 . 108.9 no
C18 . C25 . H253 . 109.5 no
H251 . C25 . H253 . 108.9 no
H252 . C25 . H253 . 109.2 no
N13 . C26 . C27 . 118.8(6) yes
N13 . C26 . C32 . 118.7(6) yes
C27 . C26 . C32 . 122.5(7) yes
C26 . C27 . C28 . 122.6(7) yes
C26 . C27 . C29 . 117.1(7) yes
C28 . C27 . C29 . 120.2(7) yes
C27 . C28 . H283 . 109.7 no
C27 . C28 . H282 . 109.3 no
H283 . C28 . H282 . 109.1 no
C27 . C28 . H281 . 110.0 no
H283 . C28 . H281 . 109.4 no
H282 . C28 . H281 . 109.3 no
C27 . C29 . C30 . 123.0(7) yes
C27 . C29 . H291 . 118.3 no
C30 . C29 . H291 . 118.7 no
C29 . C30 . C31 . 118.0(7) yes
C29 . C30 . C34 . 122.0(8) yes
C31 . C30 . C34 . 119.9(8) yes
C30 . C31 . C32 . 122.3(7) yes
C30 . C31 . H311 . 119.1 no
C32 . C31 . H311 . 118.6 no
C31 . C32 . C26 . 117.1(7) yes
C31 . C32 . C33 . 120.1(6) yes
C26 . C32 . C33 . 122.9(7) yes
C32 . C33 . H333 . 110.1 no
C32 . C33 . H332 . 109.8 no
H333 . C33 . H332 . 109.0 no
C32 . C33 . H331 . 109.6 no
H333 . C33 . H331 . 109.1 no
H332 . C33 . H331 . 109.2 no
C30 . C34 . H341 . 108.8 no
C30 . C34 . H342 . 109.9 no
H341 . C34 . H342 . 109.8 no
C30 . C34 . H343 . 109.1 no
H341 . C34 . H343 . 109.7 no
H342 . C34 . H343 . 109.6 no
Ir1 . C35 . C36 . 72.8(4) yes
Ir1 . C35 . C42 . 111.6(5) yes
C36 . C35 . C42 . 124.9(7) yes
Ir1 . C35 . H351 . 113.1 no
C36 . C35 . H351 . 113.9 no
C42 . C35 . H351 . 113.5 no
Ir1 . C36 . C35 . 68.1(4) yes
Ir1 . C36 . C37 . 115.0(5) yes
C35 . C36 . C37 . 124.2(8) yes
Ir1 . C36 . H361 . 113.1 no
C35 . C36 . H361 . 114.7 no
C37 . C36 . H361 . 113.6 no
C36 . C37 . C38 . 111.9(7) yes
C36 . C37 . H371 . 108.9 no
C38 . C37 . H371 . 109.2 no
C36 . C37 . H372 . 108.4 no
C38 . C37 . H372 . 108.5 no
H371 . C37 . H372 . 109.9 no
C37 . C38 . C39 . 112.8(6) yes
C37 . C38 . H381 . 108.2 no
C39 . C38 . H381 . 108.8 no
C37 . C38 . H382 . 108.8 no
C39 . C38 . H382 . 108.4 no
H381 . C38 . H382 . 109.8 no
Ir1 . C39 . C38 . 110.0(5) yes
Ir1 . C39 . C40 . 73.2(5) yes
C38 . C39 . C40 . 125.6(8) yes
Ir1 . C39 . H391 . 111.7 no
C38 . C39 . H391 . 114.1 no
C40 . C39 . H391 . 114.0 no
Ir1 . C40 . C39 . 70.1(5) yes
Ir1 . C40 . C41 . 112.2(5) yes
C39 . C40 . C41 . 123.8(8) yes
Ir1 . C40 . H401 . 113.6 no
C39 . C40 . H401 . 114.2 no
C41 . C40 . H401 . 114.6 no
C40 . C41 . C42 . 111.0(7) yes
C40 . C41 . H411 . 108.6 no
C42 . C41 . H411 . 108.4 no
C40 . C41 . H412 . 109.8 no
C42 . C41 . H412 . 109.6 no
H411 . C41 . H412 . 109.5 no
C41 . C42 . C35 . 113.4(6) yes
C41 . C42 . H421 . 109.7 no
C35 . C42 . H421 . 108.6 no
C41 . C42 . H422 . 107.5 no
C35 . C42 . H422 . 108.1 no
H421 . C42 . H422 . 109.5 no
Ir1 . C43 . N44 . 122.4(5) yes
Ir1 . C43 . N47 . 134.7(5) yes
N44 . C43 . N47 . 102.9(6) yes
C43 . N44 . C45 . 111.6(5) yes
C43 . N44 . C130 . 129.6(5) yes
C45 . N44 . C130 . 118.6(6) yes
C43 . N44 . C45 . 111.6(5) yes
C43 . N44 . C140 . 124.2(6) yes
C45 . N44 . C140 . 123.2(6) yes
N44 . C45 . C46 . 107.4(7) yes
N44 . C45 . H451 . 125.9 no
C46 . C45 . H451 . 126.7 no
C45 . C46 . N47 . 106.8(7) yes
C45 . C46 . H461 . 127.0 no
N47 . C46 . H461 . 126.2 no
C46 . N47 . C43 . 111.2(6) yes
C46 . N47 . C48 . 122.8(6) yes
C43 . N47 . C48 . 125.6(6) yes
N47 . C48 . C49 . 118.5(6) yes
N47 . C48 . C54 . 119.5(6) yes
C49 . C48 . C54 . 121.9(6) yes
C48 . C49 . C50 . 121.6(6) yes
C48 . C49 . C51 . 117.9(6) yes
C50 . C49 . C51 . 120.4(6) yes
C49 . C50 . H503 . 109.5 no
C49 . C50 . H502 . 109.9 no
H503 . C50 . H502 . 109.3 no
C49 . C50 . H501 . 109.4 no
H503 . C50 . H501 . 109.1 no
H502 . C50 . H501 . 109.5 no
C49 . C51 . C52 . 121.9(7) yes
C49 . C51 . H511 . 119.0 no
C52 . C51 . H511 . 119.1 no
C51 . C52 . C53 . 118.7(7) yes
C51 . C52 . C56 . 120.2(7) yes
C53 . C52 . C56 . 121.0(7) yes
C52 . C53 . C54 . 122.6(6) yes
C52 . C53 . H531 . 119.0 no
C54 . C53 . H531 . 118.4 no
C48 . C54 . C53 . 116.7(7) yes
C48 . C54 . C55 . 121.4(7) yes
C53 . C54 . C55 . 121.9(7) yes
C54 . C55 . H553 . 109.5 no
C54 . C55 . H552 . 110.0 no
H553 . C55 . H552 . 109.2 no
C54 . C55 . H551 . 109.5 no
H553 . C55 . H551 . 108.9 no
H552 . C55 . H551 . 109.7 no
C52 . C56 . H561 . 108.7 no
C52 . C56 . H562 . 108.3 no
H561 . C56 . H562 . 110.1 no
C52 . C56 . H563 . 109.5 no
H561 . C56 . H563 . 110.0 no
H562 . C56 . H563 . 110.1 no
F66 . C67 . F68 . 105.9(6) yes
F66 . C67 . F69 . 105.9(5) yes
F68 . C67 . F69 . 106.1(6) yes
F66 . C67 . C70 . 111.7(6) yes
F68 . C67 . C70 . 113.4(6) yes
F69 . C67 . C70 . 113.1(6) yes
C67 . C70 . C71 . 120.8(6) yes
C67 . C70 . C75 . 118.2(6) yes
C71 . C70 . C75 . 121.0(6) yes
C70 . C71 . C72 . 118.4(6) yes
C70 . C71 . H711 . 121.2 no
C72 . C71 . H711 . 120.4 no
C71 . C72 . C73 . 120.4(6) yes
C71 . C72 . C119 . 120.5(6) yes
C73 . C72 . C119 . 118.7(6) yes
C72 . C73 . C74 . 123.0(6) yes
C72 . C73 . H731 . 118.4 no
C74 . C73 . H731 . 118.7 no
C73 . C74 . C75 . 114.9(5) yes
C73 . C74 . B76 . 120.2(5) yes
C75 . C74 . B76 . 124.9(5) yes
C74 . C75 . C70 . 122.4(5) yes
C74 . C75 . H751 . 119.2 no
C70 . C75 . H751 . 118.4 no
C74 . B76 . C77 . 105.3(5) yes
C74 . B76 . C91 . 111.7(4) yes
C77 . B76 . C91 . 110.7(4) yes
C74 . B76 . C105 . 110.8(5) yes
C77 . B76 . C105 . 113.0(4) yes
C91 . B76 . C105 . 105.4(5) yes
B76 . C77 . C78 . 126.0(5) yes
B76 . C77 . C82 . 118.6(5) yes
C78 . C77 . C82 . 115.4(5) yes
C77 . C78 . C79 . 122.2(5) yes
C77 . C78 . H781 . 119.0 no
C79 . C78 . H781 . 118.8 no
C78 . C79 . C80 . 120.4(5) yes
C78 . C79 . C87 . 119.7(5) yes
C80 . C79 . C87 . 119.9(5) yes
C79 . C80 . C81 . 118.5(5) yes
C79 . C80 . H801 . 120.5 no
C81 . C80 . H801 . 121.0 no
C80 . C81 . C82 . 120.9(6) yes
C80 . C81 . C83 . 120.1(5) yes
C82 . C81 . C83 . 118.9(5) yes
C77 . C82 . C81 . 122.6(5) yes
C77 . C82 . H821 . 118.6 no
C81 . C82 . H821 . 118.8 no
C81 . C83 . F160 . 118.3(6) yes
C81 . C83 . F161 . 107.4(6) yes
F160 . C83 . F161 . 104.98(7) yes
C81 . C83 . F162 . 115.0(6) yes
F160 . C83 . F162 . 105.00(7) yes
F161 . C83 . F162 . 104.97(7) yes
C81 . C83 . F165 . 114.0(4) yes
C81 . C83 . F166 . 114.6(4) yes
F165 . C83 . F166 . 104.98(7) yes
C81 . C83 . F167 . 112.4(5) yes
F165 . C83 . F167 . 104.93(7) yes
F166 . C83 . F167 . 104.98(7) yes
C79 . C87 . F150 . 114.4(5) yes
C79 . C87 . F151 . 109.7(5) yes
F150 . C87 . F151 . 104.98(7) yes
C79 . C87 . F152 . 116.8(5) yes
F150 . C87 . F152 . 104.99(6) yes
F151 . C87 . F152 . 104.96(6) yes
C79 . C87 . F155 . 114.6(7) yes
C79 . C87 . F156 . 121.3(6) yes
F155 . C87 . F156 . 104.99(6) yes
C79 . C87 . F157 . 104.5(6) yes
F155 . C87 . F157 . 104.97(7) yes
F156 . C87 . F157 . 104.96(7) yes
B76 . C91 . C92 . 120.3(5) yes
B76 . C91 . C96 . 124.7(5) yes
C92 . C91 . C96 . 115.0(5) yes
C91 . C92 . C93 . 122.5(5) yes
C91 . C92 . H921 . 118.8 no
C93 . C92 . H921 . 118.7 no
C92 . C93 . C94 . 120.5(6) yes
C92 . C93 . C101 . 118.1(6) yes
C94 . C93 . C101 . 121.4(6) yes
C93 . C94 . C95 . 118.6(5) yes
C93 . C94 . H941 . 120.5 no
C95 . C94 . H941 . 120.9 no
C94 . C95 . C96 . 120.3(6) yes
C94 . C95 . C97 . 118.1(5) yes
C96 . C95 . C97 . 121.5(5) yes
C95 . C96 . C91 . 122.9(5) yes
C95 . C96 . H961 . 118.3 no
C91 . C96 . H961 . 118.8 no
C95 . C97 . F190 . 110.1(7) yes
C95 . C97 . F191 . 119.9(7) yes
F190 . C97 . F191 . 104.99(7) yes
C95 . C97 . F192 . 110.7(6) yes
F190 . C97 . F192 . 104.97(7) yes
F191 . C97 . F192 . 104.97(7) yes
C95 . C97 . F195 . 116.3(6) yes
C95 . C97 . F196 . 108.6(6) yes
F195 . C97 . F196 . 105.00(6) yes
C95 . C97 . F197 . 115.9(5) yes
F195 . C97 . F197 . 105.00(6) yes
F196 . C97 . F197 . 104.97(7) yes
C93 . C101 . F102 . 113.3(6) yes
C93 . C101 . F103 . 112.0(6) yes
F102 . C101 . F103 . 106.6(7) yes
C93 . C101 . F104 . 112.2(7) yes
F102 . C101 . F104 . 105.5(6) yes
F103 . C101 . F104 . 106.5(7) yes
B76 . C105 . C106 . 123.5(5) yes
B76 . C105 . C110 . 119.9(5) yes
C106 . C105 . C110 . 116.4(6) yes
C105 . C106 . C107 . 121.3(7) yes
C105 . C106 . H1061 . 119.2 no
C107 . C106 . H1061 . 119.5 no
C106 . C107 . C108 . 121.2(7) yes
C106 . C107 . C115 . 118.4(7) yes
C108 . C107 . C115 . 120.4(6) yes
C107 . C108 . C109 . 118.7(6) yes
C107 . C108 . H1081 . 120.7 no
C109 . C108 . H1081 . 120.5 no
C108 . C109 . C110 . 120.3(7) yes
C108 . C109 . C111 . 119.5(6) yes
C110 . C109 . C111 . 120.2(7) yes
C105 . C110 . C109 . 122.0(6) yes
C105 . C110 . H1101 . 119.0 no
C109 . C110 . H1101 . 119.1 no
C109 . C111 . F112 . 113.7(7) yes
C109 . C111 . F113 . 112.1(8) yes
F112 . C111 . F113 . 107.0(6) yes
C109 . C111 . F114 . 112.7(6) yes
F112 . C111 . F114 . 103.8(8) yes
F113 . C111 . F114 . 107.0(8) yes
C107 . C115 . F170 . 107.5(6) yes
C107 . C115 . F171 . 119.2(6) yes
F170 . C115 . F171 . 105.00(6) yes
C107 . C115 . F172 . 114.0(6) yes
F170 . C115 . F172 . 104.94(7) yes
F171 . C115 . F172 . 104.98(7) yes
C107 . C115 . F175 . 127.0(7) yes
C107 . C115 . F176 . 102.6(7) yes
F175 . C115 . F176 . 104.98(7) yes
C107 . C115 . F177 . 110.3(7) yes
F175 . C115 . F177 . 104.99(7) yes
F176 . C115 . F177 . 104.97(7) yes
C72 . C119 . F180 . 114.8(5) yes
C72 . C119 . F181 . 113.9(5) yes
F180 . C119 . F181 . 104.95(6) yes
C72 . C119 . F182 . 112.3(5) yes
F180 . C119 . F182 . 104.99(7) yes
F181 . C119 . F182 . 104.98(6) yes
C72 . C119 . F185 . 106.3(8) yes
C72 . C119 . F186 . 121.5(8) yes
F185 . C119 . F186 . 104.99(7) yes
C72 . C119 . F187 . 112.6(8) yes
F185 . C119 . F187 . 104.98(6) yes
F186 . C119 . F187 . 104.99(6) yes
N44 . C130 . C131 . 117.82(7) yes
N44 . C130 . C135 . 117.83(7) yes
C131 . C130 . C135 . 123.87(6) yes
C130 . C131 . C132 . 116.12(6) yes
C130 . C131 . C136 . 122.43(6) yes
C132 . C131 . C136 . 121.42(6) yes
C131 . C132 . C133 . 121.67(7) yes
C131 . C132 . H1321 . 118.0 no
C133 . C132 . H1321 . 120.3 no
C132 . C133 . C134 . 120.35(6) yes
C132 . C133 . C137 . 119.82(7) yes
C134 . C133 . C137 . 119.83(6) yes
C133 . C134 . C135 . 121.66(7) yes
C133 . C134 . H1341 . 117.9 no
C135 . C134 . H1341 . 120.4 no
C130 . C135 . C134 . 116.10(7) yes
C130 . C135 . C138 . 122.43(7) yes
C134 . C135 . C138 . 121.42(6) yes
C131 . C136 . H1361 . 109.9 no
C131 . C136 . H1362 . 107.9 no
H1361 . C136 . H1362 . 109.3 no
C131 . C136 . H1363 . 110.4 no
H1361 . C136 . H1363 . 109.7 no
H1362 . C136 . H1363 . 109.6 no
C133 . C137 . H1373 . 110.6 no
C133 . C137 . H1372 . 110.0 no
H1373 . C137 . H1372 . 109.5 no
C133 . C137 . H1371 . 107.2 no
H1373 . C137 . H1371 . 109.7 no
H1372 . C137 . H1371 . 109.7 no
C135 . C138 . H1381 . 108.7 no
C135 . C138 . H1382 . 109.5 no
H1381 . C138 . H1382 . 109.3 no
C135 . C138 . H1383 . 110.9 no
H1381 . C138 . H1383 . 109.4 no
H1382 . C138 . H1383 . 109.0 no
N44 . C140 . C141 . 117.97(7) yes
N44 . C140 . C145 . 117.97(7) yes
C141 . C140 . C145 . 123.90(6) yes
C140 . C141 . C142 . 116.12(6) yes
C140 . C141 . C146 . 122.45(6) yes
C142 . C141 . C146 . 121.40(6) yes
C141 . C142 . C143 . 121.69(7) yes
C141 . C142 . H1421 . 119.0 no
C143 . C142 . H1421 . 119.3 no
C142 . C143 . C144 . 120.34(6) yes
C142 . C143 . C147 . 119.82(6) yes
C144 . C143 . C147 . 119.83(6) yes
C143 . C144 . C145 . 121.68(7) yes
C143 . C144 . H1441 . 118.6 no
C145 . C144 . H1441 . 119.7 no
C144 . C145 . C140 . 116.12(6) yes
C144 . C145 . C148 . 121.42(6) yes
C140 . C145 . C148 . 122.44(7) yes
C141 . C146 . H1461 . 109.2 no
C141 . C146 . H1462 . 110.3 no
H1461 . C146 . H1462 . 109.2 no
C141 . C146 . H1463 . 109.0 no
H1461 . C146 . H1463 . 109.5 no
H1462 . C146 . H1463 . 109.6 no
C143 . C147 . H1473 . 110.1 no
C143 . C147 . H1472 . 109.6 no
H1473 . C147 . H1472 . 109.8 no
C143 . C147 . H1471 . 108.9 no
H1473 . C147 . H1471 . 109.5 no
H1472 . C147 . H1471 . 109.0 no
C145 . C148 . H1481 . 108.8 no
C145 . C148 . H1482 . 110.5 no
H1481 . C148 . H1482 . 109.6 no
C145 . C148 . H1483 . 109.1 no
H1481 . C148 . H1483 . 109.7 no
H1482 . C148 . H1483 . 109.2 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ir1 . Cl2 . 2.4181(18) yes
Ir1 . C35 . 2.058(7) yes
Ir1 . C36 . 2.119(7) yes
Ir1 . C39 . 2.166(7) yes
Ir1 . C40 . 2.205(8) yes
Ir1 . C43 . 2.052(7) yes
Cl2 . Ir3 . 2.4068(17) yes
Ir3 . C4 . 2.207(6) yes
Ir3 . C5 . 2.206(8) yes
Ir3 . C8 . 2.091(7) yes
Ir3 . C9 . 2.114(8) yes
Ir3 . C12 . 2.050(6) yes
C4 . C5 . 1.339(12) yes
C4 . C11 . 1.542(11) yes
C4 . H41 . 0.978 no
C5 . C6 . 1.521(14) yes
C5 . H51 . 0.985 no
C6 . C7 . 1.449(14) yes
C6 . H61 . 0.972 no
C6 . H62 . 0.974 no
C7 . C8 . 1.548(13) yes
C7 . H71 . 0.976 no
C7 . H72 . 0.979 no
C8 . C9 . 1.387(14) yes
C8 . H81 . 0.974 no
C9 . C10 . 1.504(13) yes
C9 . H91 . 0.989 no
C10 . C11 . 1.495(12) yes
C10 . H101 . 0.970 no
C10 . H102 . 0.972 no
C11 . H111 . 0.981 no
C11 . H112 . 0.980 no
C12 . N13 . 1.359(8) yes
C12 . N16 . 1.375(8) yes
N13 . C14 . 1.398(8) yes
N13 . C26 . 1.436(8) yes
C14 . C15 . 1.329(10) yes
C14 . H141 . 0.930 no
C15 . N16 . 1.384(8) yes
C15 . H151 . 0.931 no
N16 . C17 . 1.455(8) yes
C17 . C18 . 1.384(9) yes
C17 . C22 . 1.387(10) yes
C18 . C19 . 1.384(10) yes
C18 . C25 . 1.504(10) yes
C19 . C20 . 1.378(12) yes
C19 . H191 . 0.934 no
C20 . C21 . 1.378(12) yes
C20 . C24 . 1.525(12) yes
C21 . C22 . 1.392(11) yes
C21 . H211 . 0.934 no
C22 . C23 . 1.526(11) yes
C23 . H231 . 0.964 no
C23 . H232 . 0.961 no
C23 . H233 . 0.963 no
C24 . H243 . 0.960 no
C24 . H242 . 0.961 no
C24 . H241 . 0.962 no
C25 . H251 . 0.959 no
C25 . H252 . 0.960 no
C25 . H253 . 0.958 no
C26 . C27 . 1.391(9) yes
C26 . C32 . 1.400(9) yes
C27 . C28 . 1.491(10) yes
C27 . C29 . 1.402(10) yes
C28 . H283 . 0.962 no
C28 . H282 . 0.959 no
C28 . H281 . 0.959 no
C29 . C30 . 1.379(11) yes
C29 . H291 . 0.935 no
C30 . C31 . 1.381(10) yes
C30 . C34 . 1.507(11) yes
C31 . C32 . 1.414(10) yes
C31 . H311 . 0.935 no
C32 . C33 . 1.502(10) yes
C33 . H333 . 0.956 no
C33 . H332 . 0.959 no
C33 . H331 . 0.959 no
C34 . H341 . 0.967 no
C34 . H342 . 0.964 no
C34 . H343 . 0.967 no
C35 . C36 . 1.399(11) yes
C35 . C42 . 1.514(11) yes
C35 . H351 . 0.981 no
C36 . C37 . 1.516(10) yes
C36 . H361 . 0.983 no
C37 . C38 . 1.510(12) yes
C37 . H371 . 0.972 no
C37 . H372 . 0.972 no
C38 . C39 . 1.515(12) yes
C38 . H381 . 0.973 no
C38 . H382 . 0.977 no
C39 . C40 . 1.377(11) yes
C39 . H391 . 0.981 no
C40 . C41 . 1.501(11) yes
C40 . H401 . 0.979 no
C41 . C42 . 1.538(11) yes
C41 . H411 . 0.977 no
C41 . H412 . 0.975 no
C42 . H421 . 0.975 no
C42 . H422 . 0.972 no
C43 . N44 . 1.372(9) yes
C43 . N47 . 1.368(8) yes
N44 . C45 . 1.376(10) yes
N44 . C130 . 1.419(6) yes
N44 . C45 . 1.376(10) yes
N44 . C140 . 1.493(5) yes
C45 . C46 . 1.325(10) yes
C45 . H451 . 0.931 no
C46 . N47 . 1.395(10) yes
C46 . H461 . 0.932 no
N47 . C48 . 1.437(9) yes
C48 . C49 . 1.389(9) yes
C48 . C54 . 1.406(9) yes
C49 . C50 . 1.514(9) yes
C49 . C51 . 1.384(9) yes
C50 . H503 . 0.956 no
C50 . H502 . 0.962 no
C50 . H501 . 0.958 no
C51 . C52 . 1.377(9) yes
C51 . H511 . 0.933 no
C52 . C53 . 1.368(11) yes
C52 . C56 . 1.508(10) yes
C53 . C54 . 1.392(10) yes
C53 . H531 . 0.932 no
C54 . C55 . 1.495(11) yes
C55 . H553 . 0.960 no
C55 . H552 . 0.961 no
C55 . H551 . 0.959 no
C56 . H561 . 0.970 no
C56 . H562 . 0.971 no
C56 . H563 . 0.972 no
F66 . C67 . 1.327(8) yes
C67 . F68 . 1.324(9) yes
C67 . F69 . 1.324(8) yes
C67 . C70 . 1.494(9) yes
C70 . C71 . 1.375(9) yes
C70 . C75 . 1.387(8) yes
C71 . C72 . 1.390(10) yes
C71 . H711 . 0.936 no
C72 . C73 . 1.382(9) yes
C72 . C119 . 1.490(7) yes
C73 . C74 . 1.403(8) yes
C73 . H731 . 0.931 no
C74 . C75 . 1.406(8) yes
C74 . B76 . 1.636(9) yes
C75 . H751 . 0.937 no
B76 . C77 . 1.636(8) yes
B76 . C91 . 1.637(8) yes
B76 . C105 . 1.644(8) yes
C77 . C78 . 1.397(7) yes
C77 . C82 . 1.405(8) yes
C78 . C79 . 1.399(8) yes
C78 . H781 . 0.932 no
C79 . C80 . 1.379(8) yes
C79 . C87 . 1.468(6) yes
C80 . C81 . 1.380(8) yes
C80 . H801 . 0.931 no
C81 . C82 . 1.377(8) yes
C81 . C83 . 1.477(7) yes
C82 . H821 . 0.932 no
C83 . F160 . 1.330(5) yes
C83 . F161 . 1.352(6) yes
C83 . F162 . 1.340(5) yes
C83 . F165 . 1.328(5) yes
C83 . F166 . 1.336(5) yes
C83 . F167 . 1.356(5) yes
C87 . F150 . 1.343(5) yes
C87 . F151 . 1.360(5) yes
C87 . F152 . 1.327(5) yes
C87 . F155 . 1.344(6) yes
C87 . F156 . 1.336(5) yes
C87 . F157 . 1.360(6) yes
C91 . C92 . 1.400(8) yes
C91 . C96 . 1.392(8) yes
C92 . C93 . 1.393(8) yes
C92 . H921 . 0.936 no
C93 . C94 . 1.377(9) yes
C93 . C101 . 1.506(9) yes
C94 . C95 . 1.375(9) yes
C94 . H941 . 0.937 no
C95 . C96 . 1.394(8) yes
C95 . C97 . 1.472(7) yes
C96 . H961 . 0.935 no
C97 . F190 . 1.348(5) yes
C97 . F191 . 1.339(5) yes
C97 . F192 . 1.353(5) yes
C97 . F195 . 1.345(5) yes
C97 . F196 . 1.349(5) yes
C97 . F197 . 1.346(5) yes
C101 . F102 . 1.310(9) yes
C101 . F103 . 1.311(9) yes
C101 . F104 . 1.327(8) yes
C105 . C106 . 1.393(8) yes
C105 . C110 . 1.400(8) yes
C106 . C107 . 1.404(9) yes
C106 . H1061 . 0.934 no
C107 . C108 . 1.359(11) yes
C107 . C115 . 1.484(8) yes
C108 . C109 . 1.394(10) yes
C108 . H1081 . 0.934 no
C109 . C110 . 1.386(8) yes
C109 . C111 . 1.498(11) yes
C110 . H1101 . 0.939 no
C111 . F112 . 1.325(9) yes
C111 . F113 . 1.321(10) yes
C111 . F114 . 1.342(10) yes
C115 . F170 . 1.357(5) yes
C115 . F171 . 1.345(5) yes
C115 . F172 . 1.350(5) yes
C115 . F175 . 1.336(5) yes
C115 . F176 . 1.359(6) yes
C115 . F177 . 1.339(6) yes
C119 . F180 . 1.337(5) yes
C119 . F181 . 1.346(5) yes
C119 . F182 . 1.346(5) yes
C119 . F185 . 1.345(6) yes
C119 . F186 . 1.339(6) yes
C119 . F187 . 1.343(6) yes
C130 . C131 . 1.398(6) yes
C130 . C135 . 1.396(6) yes
C131 . C132 . 1.395(6) yes
C131 . C136 . 1.477(7) yes
C132 . C133 . 1.368(6) yes
C132 . H1321 . 0.930 no
C133 . C134 . 1.370(6) yes
C133 . C137 . 1.512(7) yes
C134 . C135 . 1.395(6) yes
C134 . H1341 . 0.930 no
C135 . C138 . 1.480(7) yes
C136 . H1361 . 0.960 no
C136 . H1362 . 0.961 no
C136 . H1363 . 0.963 no
C137 . H1373 . 0.961 no
C137 . H1372 . 0.961 no
C137 . H1371 . 0.963 no
C138 . H1381 . 0.961 no
C138 . H1382 . 0.959 no
C138 . H1383 . 0.959 no
C140 . C141 . 1.404(5) yes
C140 . C145 . 1.406(5) yes
C141 . C142 . 1.412(5) yes
C141 . C146 . 1.476(6) yes
C142 . C143 . 1.379(5) yes
C142 . H1421 . 0.931 no
C143 . C144 . 1.372(5) yes
C143 . C147 . 1.523(6) yes
C144 . C145 . 1.415(5) yes
C144 . H1441 . 0.931 no
C145 . C148 . 1.470(6) yes
C146 . H1461 . 0.963 no
C146 . H1462 . 0.957 no
C146 . H1463 . 0.964 no
C147 . H1473 . 0.959 no
C147 . H1472 . 0.962 no
C147 . H1471 . 0.959 no
C148 . H1481 . 0.961 no
C148 . H1482 . 0.963 no
C148 . H1483 . 0.963 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_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
C5 . H51 . C40 . 155 0.98 2.55 3.470(11) yes
C9 . H91 . C32 . 164 0.99 2.51 3.475(11) yes
C142 . H1321 . C147 . 138 0.70 1.95 2.512(11) yes
C137 . H1372 . C34 1_565 156 0.96 2.56 3.456(11) yes
C134 . H1441 . C137 . 137 0.97 1.70 2.495(11) yes
