#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/60/7106028.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_7106028
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         'C33 H43 F Ir N2, C32 H12 B F24'
_chemical_formula_sum            'C65 H55 B F25 Ir N2'
_chemical_formula_weight         1542.15
_chemical_melting_point          ?
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             10-11-02
_audit_creation_method           CRYSTALS_ver_14.03
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   18.75620(10)
_cell_length_b                   25.43320(10)
_cell_length_c                   53.9834(3)
_cell_measurement_reflns_used    26847
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     25751.7(2)
_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    'USER DEFINED STRUCTURE SOLUTION'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.955
_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  0.037
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       70
_diffrn_reflns_limit_l_min       -70
_diffrn_reflns_number            135985
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         5.104
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.188
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             12256
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.110
_refine_diff_density_max         3.61
_refine_diff_density_min         -3.50
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9412
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2075
_refine_ls_number_reflns         28196
_refine_ls_number_restraints     2140
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.0477654
_refine_ls_shift/su_mean         4.1479988
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F²) + ( 0.07P)² +*****P]
,where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1733
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1733
_reflns_limit_h_max              24
_reflns_limit_h_min              0
_reflns_limit_k_max              32
_reflns_limit_k_min              0
_reflns_limit_l_max              70
_reflns_limit_l_min              0
_reflns_number_gt                18631
_reflns_number_total             28197
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.93
_oxford_diffrn_Wilson_scale      363.67
_oxford_refine_ls_r_factor_ref   0.1052
_oxford_refine_ls_scale          0.054083(6)
_oxford_reflns_number_all        28197
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 139ct10
_cod_data_source_file            C0CC05431C.TXT
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P b c a '
_cod_original_formula_sum        'C65 H55 B1 F25 Ir1 N2'
_cod_database_code               7106028
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2
x+1/2,y,-z+1/2
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,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 0.351764(15) 0.018786(10) 0.555382(6) 0.0492 1.0000 Uani . . . . . . .
C2 C 0.2771(3) 0.0582(2) 0.53652(11) 0.0272 1.0000 Uani . . . . . . .
N3 N 0.2734(2) 0.11127(18) 0.53355(9) 0.0287 1.0000 Uani . . . . . . .
C4 C 0.2112(3) 0.1250(3) 0.52139(13) 0.0390 1.0000 Uani . . . . . . .
C5 C 0.1749(3) 0.0810(2) 0.51702(13) 0.0388 1.0000 Uani . . . . . . .
N6 N 0.2158(2) 0.03991(18) 0.52604(9) 0.0280 1.0000 Uani . . . . . . .
C7 C 0.1948(3) -0.0153(2) 0.52533(12) 0.0305 1.0000 Uani . . . . . . .
C8 C 0.1618(3) -0.0365(3) 0.54604(12) 0.0355 1.0000 Uani . . . . . . .
C9 C 0.1398(4) -0.0022(3) 0.56821(13) 0.0447 1.0000 Uani . . . . . . .
C10 C 0.1488(7) -0.0295(5) 0.59289(18) 0.1050 1.0000 Uani . . . . . . .
C11 C 0.0631(5) 0.0158(4) 0.56482(19) 0.0807 1.0000 Uani . . . . . . .
C12 C 0.1447(3) -0.0898(3) 0.54536(14) 0.0423 1.0000 Uani . . . . . . .
C13 C 0.1588(4) -0.1191(3) 0.52463(15) 0.0469 1.0000 Uani . . . . . . .
C14 C 0.1899(4) -0.0970(3) 0.50414(14) 0.0428 1.0000 Uani . . . . . . .
C15 C 0.2087(3) -0.0436(3) 0.50387(12) 0.0360 1.0000 Uani . . . . . . .
C16 C 0.2395(4) -0.0186(3) 0.48059(13) 0.0456 1.0000 Uani . . . . . . .
C17 C 0.2871(5) -0.0548(4) 0.46547(17) 0.0751 1.0000 Uani . . . . . . .
C18 C 0.1763(6) -0.0005(4) 0.46382(16) 0.0749 1.0000 Uani . . . . . . .
C19 C 0.3267(3) 0.1489(2) 0.54144(12) 0.0309 1.0000 Uani . . . . . . .
C20 C 0.3822(3) 0.1610(2) 0.52479(9) 0.0412 1.0000 Uani D . . . . . .
C24 C 0.4333(4) 0.1968(3) 0.53292(16) 0.0595 1.0000 Uani . . . . . . .
C25 C 0.4285(5) 0.2190(4) 0.55635(17) 0.0734 1.0000 Uani . . . . . . .
C26 C 0.3729(5) 0.2069(3) 0.57168(16) 0.0623 1.0000 Uani . . . . . . .
C27 C 0.3199(4) 0.1715(3) 0.56473(13) 0.0414 1.0000 Uani . . . . . . .
C28 C 0.2573(4) 0.1603(3) 0.58151(13) 0.0477 1.0000 Uani . . . . . . .
C29 C 0.2067(6) 0.2077(5) 0.5816(2) 0.1090 1.0000 Uani . . . . . . .
C30 C 0.2793(5) 0.1471(4) 0.60796(15) 0.0726 1.0000 Uani . . . . . . .
Ir37 Ir 0.141893(14) 0.481678(11) 0.757954(5) 0.0391 1.0000 Uani . . . . . . .
C38 C 0.0789(3) 0.5058(2) 0.78606(10) 0.0239 1.0000 Uani . . . . . . .
N39 N 0.1019(2) 0.52050(17) 0.80900(8) 0.0228 1.0000 Uani . . . . . . .
C40 C 0.0443(3) 0.5334(2) 0.82443(12) 0.0300 1.0000 Uani . . . . . . .
C41 C -0.0144(3) 0.5263(2) 0.81049(11) 0.0311 1.0000 Uani . . . . . . .
N42 N 0.0069(2) 0.50985(17) 0.78731(9) 0.0256 1.0000 Uani . . . . . . .
C43 C -0.0422(3) 0.4921(2) 0.76835(11) 0.0302 1.0000 Uani . . . . . . .
C44 C -0.0720(3) 0.5288(3) 0.75214(13) 0.0398 1.0000 Uani . . . . . . .
C45 C -0.0582(4) 0.5876(3) 0.75464(15) 0.0492 1.0000 Uani . . . . . . .
C46 C -0.0574(5) 0.6167(3) 0.72966(17) 0.0645 1.0000 Uani . . . . . . .
C47 C -0.1160(5) 0.6127(3) 0.77182(17) 0.0679 1.0000 Uani . . . . . . .
C48 C -0.1160(4) 0.5088(3) 0.73341(16) 0.0559 1.0000 Uani . . . . . . .
C49 C -0.1299(4) 0.4563(3) 0.73157(15) 0.0519 1.0000 Uani . . . . . . .
C50 C -0.1021(4) 0.4212(3) 0.74842(14) 0.0454 1.0000 Uani . . . . . . .
C51 C -0.0576(3) 0.4379(2) 0.76741(10) 0.0328 1.0000 Uani D . . . . . .
C55 C 0.1748(3) 0.5233(2) 0.81767(11) 0.0264 1.0000 Uani . . . . . . .
C56 C 0.2041(3) 0.4788(2) 0.82896(12) 0.0324 1.0000 Uani . . . . . . .
C57 C 0.2743(4) 0.4841(3) 0.83789(14) 0.0460 1.0000 Uani . . . . . . .
C58 C 0.3105(3) 0.5306(3) 0.83617(15) 0.0510 1.0000 Uani . . . . . . .
C59 C 0.2799(3) 0.5740(3) 0.82501(14) 0.0427 1.0000 Uani . . . . . . .
C60 C 0.2104(3) 0.5719(2) 0.81561(11) 0.0316 1.0000 Uani . . . . . . .
C61 C 0.1772(4) 0.6194(2) 0.80369(14) 0.0435 1.0000 Uani . . . . . . .
C62 C 0.1714(5) 0.6640(3) 0.82263(17) 0.0628 1.0000 Uani . . . . . . .
C63 C 0.2184(5) 0.6372(3) 0.78093(17) 0.0685 1.0000 Uani . . . . . . .
C64 C 0.1644(4) 0.4277(2) 0.83141(13) 0.0390 1.0000 Uani . . . . . . .
C65 C 0.2085(5) 0.3806(3) 0.82311(18) 0.0687 1.0000 Uani . . . . . . .
C66 C 0.1389(6) 0.4194(4) 0.85840(16) 0.0728 1.0000 Uani . . . . . . .
C67 C 0.1891(6) 0.4403(4) 0.72567(15) 0.0726 1.0000 Uani D . . . . . .
C68 C 0.2177(6) 0.4878(4) 0.72626(15) 0.0703 1.0000 Uani D . . . . . .
C69 C 0.1756(6) 0.5315(4) 0.72521(16) 0.0719 1.0000 Uani D . . . . . .
C70 C 0.1048(6) 0.5278(4) 0.72338(15) 0.0712 1.0000 Uani D . . . . . .
C71 C 0.0721(6) 0.4788(4) 0.72244(14) 0.0739 1.0000 Uani D . . . . . .
C72 C 0.1152(6) 0.4348(4) 0.72351(15) 0.0765 1.0000 Uani D . . . . . .
F75 F 0.01093(19) 0.36070(14) 0.58867(7) 0.0405 1.0000 Uani . . . . . . .
C76 C 0.0269(3) 0.3105(2) 0.58348(12) 0.0344 1.0000 Uani . . . . . . .
F77 F -0.0318(2) 0.28960(17) 0.57379(8) 0.0608 1.0000 Uani . . . . . . .
F78 F 0.0761(2) 0.31266(18) 0.56584(7) 0.0551 1.0000 Uani . . . . . . .
C79 C 0.0528(3) 0.2815(2) 0.60602(10) 0.0247 1.0000 Uani . . . . . . .
C80 C 0.0983(3) 0.3072(2) 0.62241(10) 0.0224 1.0000 Uani . . . . . . .
C81 C 0.1255(3) 0.2824(2) 0.64355(10) 0.0230 1.0000 Uani . . . . . . .
C82 C 0.1080(3) 0.2293(2) 0.64624(10) 0.0247 1.0000 Uani . . . . . . .
C83 C 0.0627(3) 0.2037(2) 0.62994(12) 0.0306 1.0000 Uani . . . . . . .
C84 C 0.0339(3) 0.2292(2) 0.60960(11) 0.0277 1.0000 Uani . . . . . . .
C85 C 0.0461(2) 0.14669(12) 0.63314(9) 0.0588 1.0000 Uani D . . . . . .
B89 B 0.1793(3) 0.3110(2) 0.66362(12) 0.0227 1.0000 Uani . . . . . . .
C90 C 0.1733(3) 0.3757(2) 0.66154(10) 0.0224 1.0000 Uani . . . . . . .
C91 C 0.1063(3) 0.3996(2) 0.66076(10) 0.0244 1.0000 Uani . . . . . . .
C92 C 0.0974(3) 0.4540(2) 0.65958(10) 0.0264 1.0000 Uani . . . . . . .
C93 C 0.1559(3) 0.4876(2) 0.65898(10) 0.0283 1.0000 Uani . . . . . . .
C94 C 0.2226(3) 0.4648(2) 0.66018(11) 0.0289 1.0000 Uani . . . . . . .
C95 C 0.2313(3) 0.4107(2) 0.66180(11) 0.0280 1.0000 Uani . . . . . . .
C96 C 0.28573(16) 0.50057(15) 0.65985(8) 0.0506 1.0000 Uani D . . . . . .
C100 C 0.0229(3) 0.4760(2) 0.65814(14) 0.0382 1.0000 Uani . . . . . . .
F101 F 0.0205(2) 0.52739(14) 0.66304(10) 0.0627 1.0000 Uani . . . . . . .
F102 F -0.02224(19) 0.45303(16) 0.67367(8) 0.0519 1.0000 Uani . . . . . . .
F103 F -0.0054(2) 0.46944(18) 0.63547(8) 0.0594 1.0000 Uani . . . . . . .
C104 C 0.2589(3) 0.2873(2) 0.65795(10) 0.0224 1.0000 Uani . . . . . . .
C105 C 0.2812(3) 0.2406(2) 0.66935(11) 0.0260 1.0000 Uani . . . . . . .
C106 C 0.3464(3) 0.2170(2) 0.66408(11) 0.0270 1.0000 Uani . . . . . . .
C107 C 0.3937(3) 0.2397(2) 0.64793(11) 0.0307 1.0000 Uani . . . . . . .
C108 C 0.3729(3) 0.2859(2) 0.63609(11) 0.0268 1.0000 Uani . . . . . . .
C109 C 0.3067(3) 0.3081(2) 0.64065(10) 0.0252 1.0000 Uani . . . . . . .
C110 C 0.4233(3) 0.3138(3) 0.61900(13) 0.0376 1.0000 Uani . . . . . . .
F111 F 0.4784(2) 0.28401(17) 0.61218(8) 0.0539 1.0000 Uani . . . . . . .
F112 F 0.3912(2) 0.32908(16) 0.59801(8) 0.0515 1.0000 Uani . . . . . . .
F113 F 0.4501(3) 0.35740(18) 0.62920(9) 0.0686 1.0000 Uani . . . . . . .
C114 C 0.3643(2) 0.16659(13) 0.67697(8) 0.0554 1.0000 Uani D . . . . . .
C118 C 0.1555(3) 0.2960(2) 0.69211(10) 0.0223 1.0000 Uani . . . . . . .
C119 C 0.2040(3) 0.2993(2) 0.71170(11) 0.0240 1.0000 Uani . . . . . . .
C120 C 0.1861(3) 0.2860(2) 0.73589(10) 0.0229 1.0000 Uani . . . . . . .
C121 C 0.1182(3) 0.2694(2) 0.74167(11) 0.0290 1.0000 Uani . . . . . . .
C122 C 0.0685(3) 0.2672(2) 0.72290(11) 0.0287 1.0000 Uani . . . . . . .
C123 C 0.0865(3) 0.2806(2) 0.69859(11) 0.0272 1.0000 Uani . . . . . . .
C124 C -0.0076(4) 0.2492(3) 0.72733(14) 0.0487 1.0000 Uani . . . . . . .
F125 F -0.05487(19) 0.2848(2) 0.72119(8) 0.0646 1.0000 Uani . . . . . . .
F126 F -0.0229(2) 0.2053(2) 0.71464(9) 0.0733 1.0000 Uani . . . . . . .
F127 F -0.0191(2) 0.23771(19) 0.75152(8) 0.0583 1.0000 Uani . . . . . . .
C128 C 0.2428(3) 0.2903(3) 0.75533(11) 0.0346 1.0000 Uani . . . . . . .
F129 F 0.2243(2) 0.26994(19) 0.77691(7) 0.0612 1.0000 Uani . . . . . . .
F130 F 0.2602(3) 0.34081(17) 0.75977(8) 0.0670 1.0000 Uani . . . . . . .
F131 F 0.3033(2) 0.2679(2) 0.74876(8) 0.0718 1.0000 Uani . . . . . . .
F132 F 0.93605(19) 0.26287(16) 0.65875(7) 0.0470 1.0000 Uani . . . . . . .
C133 C 0.8945(3) 0.3058(2) 0.65875(12) 0.0327 1.0000 Uani . . . . . . .
F134 F 0.84501(19) 0.29675(15) 0.67601(7) 0.0421 1.0000 Uani . . . . . . .
F135 F 0.9347(2) 0.34541(17) 0.66697(8) 0.0633 1.0000 Uani . . . . . . .
C136 C 0.8614(3) 0.3164(2) 0.63382(11) 0.0264 1.0000 Uani . . . . . . .
C137 C 0.8688(3) 0.3653(2) 0.62267(11) 0.0301 1.0000 Uani . . . . . . .
C138 C 0.8362(3) 0.3733(2) 0.60020(12) 0.0295 1.0000 Uani . . . . . . .
C139 C 0.7957(3) 0.3341(2) 0.58917(11) 0.0290 1.0000 Uani . . . . . . .
C140 C 0.7876(3) 0.2844(2) 0.59985(10) 0.0226 1.0000 Uani . . . . . . .
C141 C 0.8228(3) 0.2767(2) 0.62234(11) 0.0244 1.0000 Uani . . . . . . .
B142 B 0.7425(3) 0.2366(2) 0.58685(12) 0.0248 1.0000 Uani . . . . . . .
C143 C 0.8011(3) 0.1902(2) 0.58068(10) 0.0234 1.0000 Uani . . . . . . .
C144 C 0.8540(3) 0.1976(2) 0.56239(10) 0.0238 1.0000 Uani . . . . . . .
C145 C 0.9058(3) 0.1601(2) 0.55763(11) 0.0289 1.0000 Uani . . . . . . .
C146 C 0.9086(3) 0.1138(2) 0.57111(11) 0.0292 1.0000 Uani . . . . . . .
C147 C 0.8576(3) 0.1056(2) 0.58918(11) 0.0280 1.0000 Uani . . . . . . .
C148 C 0.8054(3) 0.1431(2) 0.59387(10) 0.0253 1.0000 Uani . . . . . . .
C149 C 0.8579(2) 0.05662(13) 0.60416(7) 0.0407 1.0000 Uani D . . . . . .
C153 C 0.9619(3) 0.1694(3) 0.53812(13) 0.0398 1.0000 Uani . . . . . . .
F154 F 1.0237(2) 0.1836(2) 0.54780(9) 0.0808 1.0000 Uani . . . . . . .
F155 F 0.9772(3) 0.12545(19) 0.52552(9) 0.0687 1.0000 Uani . . . . . . .
F156 F 0.9437(3) 0.2041(2) 0.52146(10) 0.0890 1.0000 Uani . . . . . . .
C157 C 0.6979(3) 0.2559(2) 0.56233(11) 0.0271 1.0000 Uani . . . . . . .
C158 C 0.6503(3) 0.2980(2) 0.56478(11) 0.0291 1.0000 Uani . . . . . . .
C159 C 0.6078(3) 0.3144(2) 0.54524(12) 0.0313 1.0000 Uani . . . . . . .
C160 C 0.6100(3) 0.2893(2) 0.52263(12) 0.0333 1.0000 Uani . . . . . . .
C161 C 0.6555(3) 0.2472(2) 0.52006(11) 0.0316 1.0000 Uani . . . . . . .
C162 C 0.6990(3) 0.2310(2) 0.53964(11) 0.0287 1.0000 Uani . . . . . . .
C163 C 0.6609(2) 0.21931(15) 0.49595(6) 0.0527 1.0000 Uani D . . . . . .
C167 C 0.5593(2) 0.36006(14) 0.54923(8) 0.0551 1.0000 Uani D . . . . . .
C171 C 0.6802(3) 0.2126(2) 0.60527(11) 0.0248 1.0000 Uani . . . . . . .
C172 C 0.6648(3) 0.2300(2) 0.62941(11) 0.0266 1.0000 Uani . . . . . . .
C173 C 0.6117(3) 0.2063(2) 0.64373(10) 0.0266 1.0000 Uani . . . . . . .
C174 C 0.5711(3) 0.1654(2) 0.63448(11) 0.0293 1.0000 Uani . . . . . . .
C175 C 0.5841(3) 0.1484(2) 0.61077(11) 0.0281 1.0000 Uani . . . . . . .
C176 C 0.6374(3) 0.1714(2) 0.59648(11) 0.0275 1.0000 Uani . . . . . . .
C177 C 0.5415(2) 0.10457(15) 0.60029(8) 0.0535 1.0000 Uani D . . . . . .
C181 C 0.5971(2) 0.22802(16) 0.66871(6) 0.0493 1.0000 Uani D . . . . . .
C185 C 0.8436(3) 0.42547(13) 0.58763(9) 0.0576 1.0000 Uani D . . . . . .
F74 F 0.2139(8) 0.5754(5) 0.7227(2) 0.0970 0.460(11) Uani D . P 6 1 . .
F73 F 0.0667(7) 0.3957(5) 0.7182(2) 0.1015 0.540(11) Uani D . P 6 2 . .
C200 C 0.3762(4) -0.0587(3) 0.57198(16) 0.0927 0.602(13) Uani D . P 1 1 . .
C201 C 0.4349(5) -0.0262(3) 0.57399(19) 0.0842 0.602(13) Uani D . P 1 1 . .
C202 C 0.4640(4) -0.0064(3) 0.5533(2) 0.0806 0.602(13) Uani D . P 1 1 . .
C203 C 0.4343(5) -0.0190(4) 0.53075(19) 0.0818 0.602(13) Uani D . P 1 1 . .
C204 C 0.3754(5) -0.0510(4) 0.52881(17) 0.0759 0.602(13) Uani D . P 1 1 . .
C205 C 0.3460(4) -0.0707(3) 0.54964(19) 0.0799 0.602(13) Uani D . P 1 1 . .
F206 F 0.3466(5) -0.0780(3) 0.59272(19) 0.1217 0.602(13) Uani D . P 1 1 . .
C210 C 0.3353(6) -0.0670(4) 0.5702(3) 0.0772 0.398(13) Uani D . P 1 2 . .
C211 C 0.3861(7) -0.0423(4) 0.5847(2) 0.0784 0.398(13) Uani D . P 1 2 . .
C212 C 0.4448(6) -0.0226(4) 0.5736(2) 0.0790 0.398(13) Uani D . P 1 2 . .
C213 C 0.4523(5) -0.0279(4) 0.5485(2) 0.0878 0.398(13) Uani D . P 1 2 . .
C214 C 0.4014(6) -0.0521(4) 0.5341(2) 0.0824 0.398(13) Uani D . P 1 2 . .
C215 C 0.3425(6) -0.0717(4) 0.5450(3) 0.0754 0.398(13) Uani D . P 1 2 . .
F216 F 0.5109(6) -0.0088(4) 0.5376(3) 0.1078 0.398(13) Uani D . P 1 2 . .
F220 F 0.7903(4) 0.4582(3) 0.5909(2) 0.0670 0.423(7) Uani D . P 2 1 . .
F221 F 0.8515(6) 0.4214(3) 0.56302(13) 0.0685 0.423(7) Uani D . P 2 1 . .
F222 F 0.9018(5) 0.4514(3) 0.59558(19) 0.0651 0.423(7) Uani D . P 2 1 . .
F225 F 0.7863(3) 0.4374(3) 0.57394(16) 0.0670 0.577(7) Uani D . P 2 2 . .
F226 F 0.8984(4) 0.4293(3) 0.57241(15) 0.0696 0.577(7) Uani D . P 2 2 . .
F227 F 0.8509(5) 0.4655(2) 0.60359(13) 0.0739 0.577(7) Uani D . P 2 2 . .
F230 F 0.5376(4) 0.3826(3) 0.52812(10) 0.0548 0.662(12) Uani D . P 2 3 . .
F231 F 0.5911(4) 0.3988(3) 0.56224(16) 0.0674 0.662(12) Uani D . P 2 3 . .
F232 F 0.4999(3) 0.3490(3) 0.56162(17) 0.0680 0.662(12) Uani D . P 2 3 . .
F235 F 0.5620(7) 0.3973(4) 0.5319(2) 0.0537 0.338(12) Uani D . P 2 4 . .
F236 F 0.5603(8) 0.3855(5) 0.57071(17) 0.0642 0.338(12) Uani D . P 2 4 . .
F237 F 0.4932(4) 0.3393(4) 0.5475(3) 0.0628 0.338(12) Uani D . P 2 4 . .
F240 F -0.0208(4) 0.1402(3) 0.6413(2) 0.0749 0.539(13) Uani D . P 2 5 . .
F241 F 0.0872(5) 0.1209(3) 0.64928(18) 0.0592 0.539(13) Uani D . P 2 5 . .
F242 F 0.0499(7) 0.1191(3) 0.61212(12) 0.0682 0.539(13) Uani D . P 2 5 . .
F245 F -0.0213(4) 0.1337(4) 0.6282(2) 0.0612 0.461(13) Uani D . P 2 6 . .
F246 F 0.0574(7) 0.1309(4) 0.65648(14) 0.0695 0.461(13) Uani D . P 2 6 . .
F247 F 0.0859(6) 0.1149(3) 0.6191(2) 0.0714 0.461(13) Uani D . P 2 6 . .
F250 F 0.3479(3) 0.4762(3) 0.65580(19) 0.0415 0.64(2) Uani D . P 3 1 . .
F251 F 0.2959(5) 0.5296(5) 0.68021(17) 0.0667 0.64(2) Uani D . P 3 1 . .
F252 F 0.2789(4) 0.5355(4) 0.6411(2) 0.0596 0.64(2) Uani D . P 3 1 . .
F255 F 0.3434(6) 0.4792(6) 0.6492(3) 0.0475 0.36(2) Uani D . P 3 2 . .
F256 F 0.3034(8) 0.5074(8) 0.68385(14) 0.0553 0.36(2) Uani D . P 3 2 . .
F257 F 0.2809(8) 0.5487(4) 0.6504(4) 0.0555 0.36(2) Uani D . P 3 2 . .
F260 F 0.8419(7) 0.0677(4) 0.62784(12) 0.0372 0.46(2) Uani D . P 3 3 . .
F261 F 0.9235(4) 0.0346(5) 0.6048(2) 0.0497 0.46(2) Uani D . P 3 3 . .
F262 F 0.8139(7) 0.0180(4) 0.59775(19) 0.0459 0.46(2) Uani D . P 3 3 . .
F265 F 0.8668(6) 0.0622(4) 0.62849(11) 0.0431 0.54(2) Uani D . P 3 4 . .
F266 F 0.9062(6) 0.0205(4) 0.5972(2) 0.0598 0.54(2) Uani D . P 3 4 . .
F267 F 0.7939(4) 0.0329(4) 0.60147(19) 0.0430 0.54(2) Uani D . P 3 4 . .
F270 F 0.4823(5) 0.0932(5) 0.6132(2) 0.0562 0.444(17) Uani D . P 3 5 . .
F271 F 0.5769(5) 0.0592(3) 0.5983(3) 0.0612 0.444(17) Uani D . P 3 5 . .
F272 F 0.5190(8) 0.1156(5) 0.57734(16) 0.0590 0.444(17) Uani D . P 3 5 . .
F275 F 0.4717(3) 0.1091(4) 0.6051(2) 0.0604 0.556(17) Uani D . P 3 6 . .
F276 F 0.5608(6) 0.0582(3) 0.6099(2) 0.0628 0.556(17) Uani D . P 3 6 . .
F277 F 0.5461(6) 0.0985(4) 0.57577(11) 0.0611 0.556(17) Uani D . P 3 6 . .
F280 F 0.6647(10) 0.1669(2) 0.4991(2) 0.0525 0.40(3) Uani D . P 4 1 . .
F281 F 0.7159(8) 0.2316(6) 0.4813(3) 0.0585 0.40(3) Uani D . P 4 1 . .
F282 F 0.6023(7) 0.2274(7) 0.4821(3) 0.0591 0.40(3) Uani D . P 4 1 . .
F285 F 0.6394(7) 0.1691(3) 0.49673(19) 0.0564 0.60(3) Uani D . P 4 2 . .
F286 F 0.7289(3) 0.2177(5) 0.4879(2) 0.0576 0.60(3) Uani D . P 4 2 . .
F287 F 0.6236(8) 0.2414(4) 0.47741(15) 0.0632 0.60(3) Uani D . P 4 2 . .
F290 F 0.5756(7) 0.2783(3) 0.66742(16) 0.0540 0.58(2) Uani D . P 4 3 . .
F291 F 0.6527(4) 0.2281(5) 0.68421(17) 0.0563 0.58(2) Uani D . P 4 3 . .
F292 F 0.5446(6) 0.2024(4) 0.68087(16) 0.0533 0.58(2) Uani D . P 4 3 . .
F295 F 0.5521(6) 0.2684(4) 0.6706(2) 0.0485 0.42(2) Uani D . P 4 4 . .
F296 F 0.6588(4) 0.2451(6) 0.6786(2) 0.0477 0.42(2) Uani D . P 4 4 . .
F297 F 0.5725(10) 0.1916(4) 0.68453(18) 0.0613 0.42(2) Uani D . P 4 4 . .
F300 F 0.3087(4) 0.1363(4) 0.6835(3) 0.0614 0.57(2) Uani D . P 4 5 . .
F301 F 0.4018(7) 0.1738(3) 0.69782(18) 0.0665 0.57(2) Uani D . P 4 5 . .
F302 F 0.4054(6) 0.1359(4) 0.66249(19) 0.0614 0.57(2) Uani D . P 4 5 . .
F305 F 0.3124(6) 0.1311(4) 0.6731(3) 0.0580 0.43(2) Uani D . P 4 6 . .
F306 F 0.3696(10) 0.1710(4) 0.70164(12) 0.0608 0.43(2) Uani D . P 4 6 . .
F307 F 0.4247(5) 0.1429(5) 0.6697(3) 0.0574 0.43(2) Uani D . P 4 6 . .
C310 C 0.3843(5) 0.1366(4) 0.49899(14) 0.0470 0.45(4) Uani D . P 5 1 . .
C311 C 0.3671(15) 0.1778(7) 0.47925(17) 0.0510 0.45(4) Uani D . P 5 1 . .
C312 C 0.4566(9) 0.1106(10) 0.4942(3) 0.0562 0.45(4) Uani D . P 5 1 . .
C315 C 0.3851(4) 0.1384(3) 0.49864(12) 0.0455 0.55(4) Uani D . P 5 2 . .
C316 C 0.3395(10) 0.1711(7) 0.48097(17) 0.0520 0.55(4) Uani D . P 5 2 . .
C317 C 0.4625(6) 0.1347(10) 0.4896(2) 0.0518 0.55(4) Uani D . P 5 2 . .
C320 C -0.0298(4) 0.3993(3) 0.78677(14) 0.0366 0.46(3) Uani D . P 5 3 . .
C321 C -0.0002(13) 0.3497(5) 0.7743(3) 0.0411 0.46(3) Uani D . P 5 3 . .
C322 C -0.0880(10) 0.3859(7) 0.8055(3) 0.0424 0.46(3) Uani D . P 5 3 . .
C325 C -0.0338(4) 0.4001(3) 0.78781(12) 0.0409 0.54(3) Uani D . P 5 4 . .
C326 C 0.0248(9) 0.3632(6) 0.7783(3) 0.0452 0.54(3) Uani D . P 5 4 . .
C327 C -0.0974(6) 0.3692(7) 0.7979(4) 0.0500 0.54(3) Uani D . P 5 4 . .
H41 H 0.1984 0.1599 0.5171 0.0486 1.0000 Uiso R . . . . . .
H51 H 0.1307 0.0784 0.5090 0.0520 1.0000 Uiso R . . . . . .
H91 H 0.1703 0.0300 0.5691 0.0572 1.0000 Uiso R . . . . . .
H101 H 0.1341 -0.0073 0.6065 0.1671 1.0000 Uiso R . . . . . .
H102 H 0.1976 -0.0402 0.5953 0.1669 1.0000 Uiso R . . . . . .
H103 H 0.1192 -0.0601 0.5918 0.1671 1.0000 Uiso R . . . . . .
H111 H 0.0505 0.0417 0.5771 0.1280 1.0000 Uiso R . . . . . .
H112 H 0.0326 -0.0138 0.5666 0.1283 1.0000 Uiso R . . . . . .
H113 H 0.0563 0.0307 0.5487 0.1280 1.0000 Uiso R . . . . . .
H121 H 0.1248 -0.1044 0.5592 0.0490 1.0000 Uiso R . . . . . .
H131 H 0.1475 -0.1550 0.5245 0.0588 1.0000 Uiso R . . . . . .
H141 H 0.1981 -0.1182 0.4900 0.0498 1.0000 Uiso R . . . . . .
H161 H 0.2669 0.0125 0.4842 0.0560 1.0000 Uiso R . . . . . .
H171 H 0.3211 -0.0350 0.4561 0.1240 1.0000 Uiso R . . . . . .
H172 H 0.3122 -0.0790 0.4759 0.1240 1.0000 Uiso R . . . . . .
H173 H 0.2565 -0.0744 0.4540 0.1241 1.0000 Uiso R . . . . . .
H181 H 0.1930 0.0215 0.4503 0.1193 1.0000 Uiso R . . . . . .
H183 H 0.1430 0.0188 0.4736 0.1192 1.0000 Uiso R . . . . . .
H182 H 0.1525 -0.0304 0.4569 0.1188 1.0000 Uiso R . . . . . .
H241 H 0.4700 0.2068 0.5227 0.0745 1.0000 Uiso R . . . . . .
H251 H 0.4635 0.2418 0.5615 0.0886 1.0000 Uiso R . . . . . .
H261 H 0.3697 0.2229 0.5870 0.0770 1.0000 Uiso R . . . . . .
H281 H 0.2314 0.1306 0.5744 0.0624 1.0000 Uiso R . . . . . .
H291 H 0.1631 0.1984 0.5900 0.1539 1.0000 Uiso R . . . . . .
H293 H 0.2295 0.2365 0.5899 0.1539 1.0000 Uiso R . . . . . .
H292 H 0.1957 0.2170 0.5648 0.1542 1.0000 Uiso R . . . . . .
H301 H 0.2407 0.1289 0.6161 0.1112 1.0000 Uiso R . . . . . .
H303 H 0.2904 0.1792 0.6165 0.1109 1.0000 Uiso R . . . . . .
H302 H 0.3213 0.1254 0.6076 0.1109 1.0000 Uiso R . . . . . .
H401 H 0.0464 0.5438 0.8410 0.0373 1.0000 Uiso R . . . . . .
H411 H -0.0614 0.5307 0.8148 0.0370 1.0000 Uiso R . . . . . .
H451 H -0.0109 0.5927 0.7623 0.0598 1.0000 Uiso R . . . . . .
H461 H -0.0424 0.6520 0.7328 0.0965 1.0000 Uiso R . . . . . .
H463 H -0.1053 0.6175 0.7230 0.0971 1.0000 Uiso R . . . . . .
H462 H -0.0249 0.5997 0.7186 0.0971 1.0000 Uiso R . . . . . .
H471 H -0.1036 0.6485 0.7732 0.1139 1.0000 Uiso R . . . . . .
H473 H -0.1163 0.5970 0.7877 0.1141 1.0000 Uiso R . . . . . .
H472 H -0.1613 0.6093 0.7635 0.1138 1.0000 Uiso R . . . . . .
H481 H -0.1371 0.5314 0.7220 0.0671 1.0000 Uiso R . . . . . .
H491 H -0.1593 0.4436 0.7188 0.0637 1.0000 Uiso R . . . . . .
H501 H -0.1148 0.3853 0.7469 0.0545 1.0000 Uiso R . . . . . .
H571 H 0.2975 0.4548 0.8454 0.0566 1.0000 Uiso R . . . . . .
H581 H 0.3560 0.5322 0.8423 0.0642 1.0000 Uiso R . . . . . .
H591 H 0.3052 0.6052 0.8237 0.0523 1.0000 Uiso R . . . . . .
H611 H 0.1292 0.6086 0.7988 0.0539 1.0000 Uiso R . . . . . .
H621 H 0.1522 0.6947 0.8146 0.0981 1.0000 Uiso R . . . . . .
H622 H 0.1407 0.6542 0.8363 0.0984 1.0000 Uiso R . . . . . .
H623 H 0.2180 0.6724 0.8287 0.0980 1.0000 Uiso R . . . . . .
H632 H 0.1888 0.6610 0.7716 0.1062 1.0000 Uiso R . . . . . .
H631 H 0.2615 0.6541 0.7867 0.1061 1.0000 Uiso R . . . . . .
H633 H 0.2305 0.6072 0.7708 0.1060 1.0000 Uiso R . . . . . .
H641 H 0.1220 0.4298 0.8210 0.0542 1.0000 Uiso R . . . . . .
H651 H 0.1767 0.3514 0.8225 0.1032 1.0000 Uiso R . . . . . .
H652 H 0.2452 0.3740 0.8354 0.1033 1.0000 Uiso R . . . . . .
H653 H 0.2284 0.3879 0.8071 0.1029 1.0000 Uiso R . . . . . .
H662 H 0.1147 0.3865 0.8597 0.1117 1.0000 Uiso R . . . . . .
H661 H 0.1800 0.4196 0.8690 0.1122 1.0000 Uiso R . . . . . .
H663 H 0.1079 0.4478 0.8631 0.1122 1.0000 Uiso R . . . . . .
H671 H 0.2159 0.4077 0.7282 0.0966 1.0000 Uiso R . . . . . .
H681 H 0.2708 0.4919 0.7279 0.0932 1.0000 Uiso R . . . . . .
H701 H 0.0778 0.5618 0.7251 0.0946 1.0000 Uiso R . . . . . .
H711 H 0.0209 0.4765 0.7244 0.0990 1.0000 Uiso R . . . . . .
H801 H 0.1110 0.3433 0.6194 0.0275 1.0000 Uiso R . . . . . .
H821 H 0.1275 0.2113 0.6592 0.0335 1.0000 Uiso R . . . . . .
H841 H 0.0036 0.2126 0.5987 0.0347 1.0000 Uiso R . . . . . .
H911 H 0.0649 0.3781 0.6613 0.0313 1.0000 Uiso R . . . . . .
H931 H 0.1500 0.5248 0.6577 0.0350 1.0000 Uiso R . . . . . .
H951 H 0.2784 0.3975 0.6627 0.0351 1.0000 Uiso R . . . . . .
H1051 H 0.2520 0.2242 0.6807 0.0323 1.0000 Uiso R . . . . . .
H1071 H 0.4380 0.2246 0.6450 0.0419 1.0000 Uiso R . . . . . .
H1091 H 0.2936 0.3392 0.6319 0.0293 1.0000 Uiso R . . . . . .
H1191 H 0.2511 0.3112 0.7086 0.0337 1.0000 Uiso R . . . . . .
H1211 H 0.1062 0.2609 0.7579 0.0365 1.0000 Uiso R . . . . . .
H1231 H 0.0518 0.2794 0.6866 0.0365 1.0000 Uiso R . . . . . .
H1371 H 0.8943 0.3919 0.6299 0.0399 1.0000 Uiso R . . . . . .
H1391 H 0.7738 0.3403 0.5742 0.0394 1.0000 Uiso R . . . . . .
H1411 H 0.8204 0.2439 0.6299 0.0306 1.0000 Uiso R . . . . . .
H1441 H 0.8539 0.2289 0.5527 0.0303 1.0000 Uiso R . . . . . .
H1461 H 0.9427 0.0878 0.5683 0.0359 1.0000 Uiso R . . . . . .
H1481 H 0.7724 0.1366 0.6065 0.0287 1.0000 Uiso R . . . . . .
H1581 H 0.6459 0.3158 0.5798 0.0394 1.0000 Uiso R . . . . . .
H1601 H 0.5817 0.2999 0.5094 0.0443 1.0000 Uiso R . . . . . .
H1621 H 0.7294 0.2027 0.5368 0.0374 1.0000 Uiso R . . . . . .
H1721 H 0.6909 0.2579 0.6359 0.0321 1.0000 Uiso R . . . . . .
H1741 H 0.5359 0.1509 0.6438 0.0376 1.0000 Uiso R . . . . . .
H1761 H 0.6436 0.1598 0.5801 0.0347 1.0000 Uiso R . . . . . .
H2011 H 0.4526 -0.0153 0.5904 0.1192 0.602(13) Uiso R . P 1 1 . .
H2021 H 0.5021 0.0202 0.5542 0.1169 0.602(13) Uiso R . P 1 1 . .
H2031 H 0.4481 -0.0001 0.5157 0.1132 0.602(13) Uiso R . P 1 1 . .
H2041 H 0.3503 -0.0546 0.5129 0.1024 0.602(13) Uiso R . P 1 1 . .
H2051 H 0.3000 -0.0881 0.5493 0.1073 0.602(13) Uiso R . P 1 1 . .
H2101 H 0.2899 -0.0776 0.5778 0.0759 0.398(13) Uiso R . P 1 2 . .
H2111 H 0.3771 -0.0356 0.6023 0.0790 0.398(13) Uiso R . P 1 2 . .
H2121 H 0.4798 -0.0026 0.5833 0.0800 0.398(13) Uiso R . P 1 2 . .
H2141 H 0.4051 -0.0496 0.5159 0.0840 0.398(13) Uiso R . P 1 2 . .
H2151 H 0.3022 -0.0834 0.5349 0.0761 0.398(13) Uiso R . P 1 2 . .
H3101 H 0.3499 0.1074 0.4989 0.0550 0.45(4) Uiso R . P 5 1 . .
H3111 H 0.3609 0.1604 0.4635 0.0751 0.45(4) Uiso R . P 5 1 . .
H3113 H 0.4043 0.2033 0.4774 0.0750 0.45(4) Uiso R . P 5 1 . .
H3112 H 0.3236 0.1960 0.4838 0.0751 0.45(4) Uiso R . P 5 1 . .
H3121 H 0.4575 0.0976 0.4775 0.0810 0.45(4) Uiso R . P 5 1 . .
H3122 H 0.4655 0.0824 0.5059 0.0808 0.45(4) Uiso R . P 5 1 . .
H3123 H 0.4908 0.1386 0.4963 0.0812 0.45(4) Uiso R . P 5 1 . .
H3151 H 0.3650 0.1026 0.4994 0.0530 0.55(4) Uiso R . P 5 2 . .
H3161 H 0.3449 0.1590 0.4640 0.0793 0.55(4) Uiso R . P 5 2 . .
H3163 H 0.3538 0.2075 0.4818 0.0791 0.55(4) Uiso R . P 5 2 . .
H3162 H 0.2900 0.1678 0.4861 0.0792 0.55(4) Uiso R . P 5 2 . .
H3171 H 0.4614 0.1179 0.4737 0.0690 0.55(4) Uiso R . P 5 2 . .
H3172 H 0.4914 0.1151 0.5012 0.0694 0.55(4) Uiso R . P 5 2 . .
H3173 H 0.4803 0.1698 0.4879 0.0688 0.55(4) Uiso R . P 5 2 . .
H3201 H 0.0083 0.4166 0.7962 0.0472 0.46(3) Uiso R . P 5 3 . .
H3211 H 0.0298 0.3315 0.7860 0.0691 0.46(3) Uiso R . P 5 3 . .
H3212 H 0.0275 0.3605 0.7602 0.0693 0.46(3) Uiso R . P 5 3 . .
H3213 H -0.0378 0.3265 0.7689 0.0690 0.46(3) Uiso R . P 5 3 . .
H3221 H -0.0673 0.3687 0.8197 0.0712 0.46(3) Uiso R . P 5 3 . .
H3222 H -0.1127 0.4175 0.8104 0.0708 0.46(3) Uiso R . P 5 3 . .
H3223 H -0.1208 0.3626 0.7971 0.0712 0.46(3) Uiso R . P 5 3 . .
H3251 H -0.0156 0.4203 0.8019 0.0481 0.54(3) Uiso R . P 5 4 . .
H3261 H 0.0290 0.3331 0.7890 0.0660 0.54(3) Uiso R . P 5 4 . .
H3262 H 0.0696 0.3821 0.7782 0.0661 0.54(3) Uiso R . P 5 4 . .
H3263 H 0.0134 0.3515 0.7617 0.0662 0.54(3) Uiso R . P 5 4 . .
H3271 H -0.0817 0.3467 0.8110 0.0731 0.54(3) Uiso R . P 5 4 . .
H3272 H -0.1330 0.3933 0.8039 0.0730 0.54(3) Uiso R . P 5 4 . .
H3273 H -0.1169 0.3485 0.7845 0.0728 0.54(3) Uiso R . P 5 4 . .
H721 H 0.0919 0.4018 0.7219 0.1000 0.460(11) Uiso R . P 6 1 . .
H691 H 0.1991 0.5646 0.7252 0.0941 0.540(11) Uiso R . P 6 2 . .
H372 H 0.2025 0.4898 0.7720 0.0500 1.0000 Uiso R . . . . . .
H11 H 0.3885 0.0643 0.5491 0.0500 1.0000 Uiso R . . . . . .
H371 H 0.1397 0.4357 0.7729 0.0500 1.0000 Uiso R . . . . . .
H12 H 0.3308 0.0485 0.5771 0.0500 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'
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'
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'
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'
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
C2 . Ir1 . C200 . 142.9(3) yes
C2 . Ir1 . C201 . 176.8(3) yes
C200 . Ir1 . C201 . 36.61(18) yes
C2 . Ir1 . C202 . 142.0(3) yes
C200 . Ir1 . C202 . 64.2(2) yes
C201 . Ir1 . C202 . 35.68(18) yes
C2 . Ir1 . C203 . 113.2(3) yes
C200 . Ir1 . C203 . 73.5(2) yes
C201 . Ir1 . C203 . 63.7(2) yes
C202 . Ir1 . C203 . 35.91(17) yes
C2 . Ir1 . C204 . 101.7(3) yes
C200 . Ir1 . C204 . 62.0(2) yes
C201 . Ir1 . C204 . 75.3(2) yes
C202 . Ir1 . C204 . 64.2(2) yes
C203 . Ir1 . C204 . 34.91(17) yes
C2 . Ir1 . C205 . 113.3(3) yes
C200 . Ir1 . C205 . 35.20(17) yes
C201 . Ir1 . C205 . 64.9(2) yes
C202 . Ir1 . C205 . 75.5(2) yes
C203 . Ir1 . C205 . 62.0(2) yes
C2 . Ir1 . H11 . 78.7 no
C200 . Ir1 . H11 . 137.6 no
C201 . Ir1 . H11 . 101.3 no
C202 . Ir1 . H11 . 75.9 no
C203 . Ir1 . H11 . 82.6 no
C2 . Ir1 . H12 . 87.8 no
C200 . Ir1 . H12 . 101.1 no
C201 . Ir1 . H12 . 95.4 no
C202 . Ir1 . H12 . 116.9 no
C203 . Ir1 . H12 . 152.3 no
C204 . Ir1 . C205 . 33.90(16) yes
C204 . Ir1 . H11 . 113.0 no
C205 . Ir1 . H11 . 144.6 no
C204 . Ir1 . H12 . 161.6 no
C205 . Ir1 . H12 . 127.7 no
H11 . Ir1 . H12 . 84.2 no
C2 . Ir1 . C210 . 123.2(3) yes
C2 . Ir1 . C211 . 151.8(4) yes
C210 . Ir1 . C211 . 34.53(19) yes
C2 . Ir1 . C212 . 173.8(4) yes
C210 . Ir1 . C212 . 61.3(2) yes
C211 . Ir1 . C212 . 34.29(18) yes
C2 . Ir1 . C213 . 139.8(3) yes
C210 . Ir1 . C213 . 71.1(2) yes
C211 . Ir1 . C213 . 61.7(2) yes
C212 . Ir1 . C213 . 35.28(18) yes
C2 . Ir1 . C214 . 114.6(3) yes
C210 . Ir1 . C214 . 60.2(2) yes
C211 . Ir1 . C214 . 72.9(2) yes
C212 . Ir1 . C214 . 63.1(2) yes
C213 . Ir1 . C214 . 34.84(19) yes
C2 . Ir1 . C215 . 108.4(3) yes
C210 . Ir1 . C215 . 33.77(17) yes
C211 . Ir1 . C215 . 61.9(2) yes
C212 . Ir1 . C215 . 73.0(2) yes
C213 . Ir1 . C215 . 60.8(2) yes
C2 . Ir1 . H11 . 78.7 no
C210 . Ir1 . H11 . 157.6 no
C211 . Ir1 . H11 . 126.2 no
C212 . Ir1 . H11 . 96.4 no
C213 . Ir1 . H11 . 89.1 no
C2 . Ir1 . H12 . 87.8 no
C210 . Ir1 . H12 . 99.9 no
C211 . Ir1 . H12 . 82.6 no
C212 . Ir1 . H12 . 95.7 no
C213 . Ir1 . H12 . 129.3 no
C214 . Ir1 . C215 . 33.31(18) yes
C214 . Ir1 . H11 . 109.0 no
C215 . Ir1 . H11 . 141.9 no
C214 . Ir1 . H12 . 155.5 no
C215 . Ir1 . H12 . 132.5 no
H11 . Ir1 . H12 . 84.2 no
Ir1 . C2 . N3 . 126.4(4) yes
Ir1 . C2 . N6 . 129.0(4) yes
N3 . C2 . N6 . 104.3(5) yes
C2 . N3 . C4 . 110.4(5) yes
C2 . N3 . C19 . 125.8(5) yes
C4 . N3 . C19 . 123.7(5) yes
N3 . C4 . C5 . 107.6(5) yes
N3 . C4 . H41 . 124.4 no
C5 . C4 . H41 . 128.0 no
C4 . C5 . N6 . 106.8(5) yes
C4 . C5 . H51 . 126.3 no
N6 . C5 . H51 . 126.8 no
C5 . N6 . C2 . 110.8(5) yes
C5 . N6 . C7 . 124.6(5) yes
C2 . N6 . C7 . 124.5(5) yes
N6 . C7 . C8 . 118.3(5) yes
N6 . C7 . C15 . 118.0(5) yes
C8 . C7 . C15 . 123.7(6) yes
C7 . C8 . C9 . 121.7(6) yes
C7 . C8 . C12 . 117.4(6) yes
C9 . C8 . C12 . 120.7(6) yes
C8 . C9 . C10 . 113.2(7) yes
C8 . C9 . C11 . 109.3(6) yes
C10 . C9 . C11 . 110.5(8) yes
C8 . C9 . H91 . 110.4 no
C10 . C9 . H91 . 105.7 no
C11 . C9 . H91 . 107.6 no
C9 . C10 . H101 . 111.5 no
C9 . C10 . H102 . 110.7 no
H101 . C10 . H102 . 109.5 no
C9 . C10 . H103 . 104.8 no
H101 . C10 . H103 . 110.9 no
H102 . C10 . H103 . 109.3 no
C9 . C11 . H111 . 110.8 no
C9 . C11 . H112 . 108.6 no
H111 . C11 . H112 . 109.0 no
C9 . C11 . H113 . 110.8 no
H111 . C11 . H113 . 108.7 no
H112 . C11 . H113 . 108.9 no
C8 . C12 . C13 . 120.4(6) yes
C8 . C12 . H121 . 117.9 no
C13 . C12 . H121 . 121.7 no
C12 . C13 . C14 . 121.2(6) yes
C12 . C13 . H131 . 119.5 no
C14 . C13 . H131 . 119.2 no
C13 . C14 . C15 . 120.8(6) yes
C13 . C14 . H141 . 119.2 no
C15 . C14 . H141 . 120.0 no
C14 . C15 . C7 . 116.5(6) yes
C14 . C15 . C16 . 120.5(6) yes
C7 . C15 . C16 . 122.9(6) yes
C15 . C16 . C17 . 114.5(6) yes
C15 . C16 . C18 . 108.2(6) yes
C17 . C16 . C18 . 108.2(7) yes
C15 . C16 . H161 . 112.1 no
C17 . C16 . H161 . 107.1 no
C18 . C16 . H161 . 106.3 no
C16 . C17 . H171 . 110.9 no
C16 . C17 . H172 . 111.3 no
H171 . C17 . H172 . 108.9 no
C16 . C17 . H173 . 107.6 no
H171 . C17 . H173 . 108.9 no
H172 . C17 . H173 . 109.2 no
C16 . C18 . H181 . 111.1 no
C16 . C18 . H183 . 109.3 no
H181 . C18 . H183 . 109.1 no
C16 . C18 . H182 . 110.2 no
H181 . C18 . H182 . 108.5 no
H183 . C18 . H182 . 108.6 no
N3 . C19 . C20 . 117.8(5) yes
N3 . C19 . C27 . 118.5(5) yes
C20 . C19 . C27 . 123.7(6) yes
C19 . C20 . C24 . 116.7(5) yes
C19 . C20 . C310 . 120.9(6) yes
C24 . C20 . C310 . 122.4(6) yes
C19 . C20 . C24 . 116.7(5) yes
C19 . C20 . C315 . 122.3(5) yes
C24 . C20 . C315 . 120.9(5) yes
C20 . C24 . C25 . 120.6(7) yes
C20 . C24 . H241 . 120.3 no
C25 . C24 . H241 . 119.1 no
C24 . C25 . C26 . 120.6(7) yes
C24 . C25 . H251 . 119.0 no
C26 . C25 . H251 . 120.3 no
C25 . C26 . C27 . 121.8(7) yes
C25 . C26 . H261 . 119.4 no
C27 . C26 . H261 . 118.8 no
C26 . C27 . C19 . 116.5(6) yes
C26 . C27 . C28 . 121.0(6) yes
C19 . C27 . C28 . 122.4(6) yes
C27 . C28 . C29 . 109.6(7) yes
C27 . C28 . C30 . 113.2(7) yes
C29 . C28 . C30 . 109.6(7) yes
C27 . C28 . H281 . 107.4 no
C29 . C28 . H281 . 107.4 no
C30 . C28 . H281 . 109.4 no
C28 . C29 . H291 . 109.4 no
C28 . C29 . H293 . 108.9 no
H291 . C29 . H293 . 110.3 no
C28 . C29 . H292 . 108.7 no
H291 . C29 . H292 . 109.0 no
H293 . C29 . H292 . 110.6 no
C28 . C30 . H301 . 109.3 no
C28 . C30 . H303 . 108.7 no
H301 . C30 . H303 . 110.6 no
C28 . C30 . H302 . 109.2 no
H301 . C30 . H302 . 110.3 no
H303 . C30 . H302 . 108.6 no
C38 . Ir37 . C67 . 165.4(3) yes
C38 . Ir37 . C68 . 158.2(3) yes
C67 . Ir37 . C68 . 34.6(3) yes
C38 . Ir37 . C69 . 125.4(3) yes
C67 . Ir37 . C69 . 62.7(4) yes
C68 . Ir37 . C69 . 35.4(3) yes
C38 . Ir37 . C70 . 106.0(3) yes
C67 . Ir37 . C70 . 74.2(4) yes
C68 . Ir37 . C70 . 62.4(4) yes
C69 . Ir37 . C70 . 33.9(3) yes
C38 . Ir37 . C71 . 107.5(3) yes
C67 . Ir37 . C71 . 64.0(4) yes
C68 . Ir37 . C71 . 74.2(4) yes
C69 . Ir37 . C71 . 62.0(4) yes
C70 . Ir37 . C71 . 34.9(3) yes
C38 . Ir37 . C72 . 130.4(3) yes
C67 . Ir37 . C72 . 36.3(4) yes
C68 . Ir37 . C72 . 63.1(4) yes
C69 . Ir37 . C72 . 73.5(4) yes
C70 . Ir37 . C72 . 62.5(4) yes
C38 . Ir37 . H372 . 91.4 no
C67 . Ir37 . H372 . 100.0 no
C68 . Ir37 . H372 . 83.5 no
C69 . Ir37 . H372 . 96.6 no
C70 . Ir37 . H372 . 128.0 no
C38 . Ir37 . H371 . 78.8 no
C67 . Ir37 . H371 . 93.9 no
C68 . Ir37 . H371 . 120.8 no
C69 . Ir37 . H371 . 155.8 no
C70 . Ir37 . H371 . 150.2 no
C71 . Ir37 . C72 . 35.0(4) yes
C71 . Ir37 . H372 . 157.1 no
C72 . Ir37 . H372 . 135.3 no
C71 . Ir37 . H371 . 115.3 no
C72 . Ir37 . H371 . 91.6 no
H372 . Ir37 . H371 . 80.5 no
Ir37 . C38 . N39 . 125.5(4) yes
Ir37 . C38 . N42 . 130.0(4) yes
N39 . C38 . N42 . 104.4(5) yes
C38 . N39 . C40 . 111.1(4) yes
C38 . N39 . C55 . 127.3(4) yes
C40 . N39 . C55 . 121.6(5) yes
N39 . C40 . C41 . 105.5(5) yes
N39 . C40 . H401 . 127.1 no
C41 . C40 . H401 . 127.4 no
C40 . C41 . N42 . 108.1(5) yes
C40 . C41 . H411 . 128.8 no
N42 . C41 . H411 . 123.1 no
C41 . N42 . C38 . 110.9(5) yes
C41 . N42 . C43 . 123.5(5) yes
C38 . N42 . C43 . 125.1(5) yes
N42 . C43 . C44 . 119.3(5) yes
N42 . C43 . C51 . 117.4(5) yes
C44 . C43 . C51 . 123.3(5) yes
C43 . C44 . C45 . 122.2(6) yes
C43 . C44 . C48 . 116.6(6) yes
C45 . C44 . C48 . 121.2(6) yes
C44 . C45 . C46 . 113.4(7) yes
C44 . C45 . C47 . 109.7(6) yes
C46 . C45 . C47 . 109.3(6) yes
C44 . C45 . H451 . 108.5 no
C46 . C45 . H451 . 107.2 no
C47 . C45 . H451 . 108.7 no
C45 . C46 . H461 . 107.4 no
C45 . C46 . H463 . 109.0 no
H461 . C46 . H463 . 108.7 no
C45 . C46 . H462 . 109.6 no
H461 . C46 . H462 . 110.3 no
H463 . C46 . H462 . 111.7 no
C45 . C47 . H471 . 105.8 no
C45 . C47 . H473 . 111.7 no
H471 . C47 . H473 . 109.8 no
C45 . C47 . H472 . 107.2 no
H471 . C47 . H472 . 109.9 no
H473 . C47 . H472 . 112.3 no
C44 . C48 . C49 . 121.3(7) yes
C44 . C48 . H481 . 120.4 no
C49 . C48 . H481 . 118.3 no
C48 . C49 . C50 . 121.0(7) yes
C48 . C49 . H491 . 120.2 no
C50 . C49 . H491 . 118.8 no
C49 . C50 . C51 . 121.0(6) yes
C49 . C50 . H501 . 118.3 no
C51 . C50 . H501 . 120.6 no
C43 . C51 . C50 . 116.7(5) yes
C43 . C51 . C320 . 122.4(5) yes
C50 . C51 . C320 . 120.9(5) yes
C43 . C51 . C50 . 116.7(5) yes
C43 . C51 . C325 . 122.0(5) yes
C50 . C51 . C325 . 120.9(5) yes
N39 . C55 . C56 . 118.2(5) yes
N39 . C55 . C60 . 117.7(5) yes
C56 . C55 . C60 . 123.9(5) yes
C55 . C56 . C57 . 116.1(6) yes
C55 . C56 . C64 . 123.0(5) yes
C57 . C56 . C64 . 120.9(6) yes
C56 . C57 . C58 . 121.6(6) yes
C56 . C57 . H571 . 119.9 no
C58 . C57 . H571 . 118.6 no
C57 . C58 . C59 . 120.9(6) yes
C57 . C58 . H581 . 118.4 no
C59 . C58 . H581 . 120.7 no
C58 . C59 . C60 . 120.9(6) yes
C58 . C59 . H591 . 120.3 no
C60 . C59 . H591 . 118.8 no
C55 . C60 . C59 . 116.5(6) yes
C55 . C60 . C61 . 122.9(5) yes
C59 . C60 . C61 . 120.6(6) yes
C60 . C61 . C62 . 109.9(6) yes
C60 . C61 . C63 . 112.0(6) yes
C62 . C61 . C63 . 110.8(6) yes
C60 . C61 . H611 . 105.7 no
C62 . C61 . H611 . 108.8 no
C63 . C61 . H611 . 109.5 no
C61 . C62 . H621 . 109.1 no
C61 . C62 . H622 . 111.0 no
H621 . C62 . H622 . 109.2 no
C61 . C62 . H623 . 109.2 no
H621 . C62 . H623 . 108.5 no
H622 . C62 . H623 . 109.9 no
C61 . C63 . H632 . 108.6 no
C61 . C63 . H631 . 107.4 no
H632 . C63 . H631 . 111.5 no
C61 . C63 . H633 . 110.1 no
H632 . C63 . H633 . 109.6 no
H631 . C63 . H633 . 109.6 no
C56 . C64 . C65 . 112.7(6) yes
C56 . C64 . C66 . 110.7(6) yes
C65 . C64 . C66 . 109.8(7) yes
C56 . C64 . H641 . 107.8 no
C65 . C64 . H641 . 108.4 no
C66 . C64 . H641 . 107.2 no
C64 . C65 . H651 . 106.5 no
C64 . C65 . H652 . 108.6 no
H651 . C65 . H652 . 109.6 no
C64 . C65 . H653 . 108.9 no
H651 . C65 . H653 . 111.3 no
H652 . C65 . H653 . 111.7 no
C64 . C66 . H662 . 109.8 no
C64 . C66 . H661 . 108.0 no
H662 . C66 . H661 . 110.1 no
C64 . C66 . H663 . 109.4 no
H662 . C66 . H663 . 110.6 no
H661 . C66 . H663 . 108.9 no
Ir37 . C67 . C68 . 73.1(5) yes
Ir37 . C67 . C72 . 73.6(5) yes
C68 . C67 . C72 . 119.7(10) yes
Ir37 . C67 . H671 . 119.6 no
C68 . C67 . H671 . 124.2 no
C72 . C67 . H671 . 115.9 no
Ir37 . C68 . C67 . 72.3(5) yes
Ir37 . C68 . C69 . 73.7(5) yes
C67 . C68 . C69 . 120.6(10) yes
Ir37 . C68 . H681 . 124.8 no
C67 . C68 . H681 . 119.9 no
C69 . C68 . H681 . 119.5 no
Ir37 . C69 . C68 . 70.9(5) yes
Ir37 . C69 . C70 . 75.0(5) yes
C68 . C69 . C70 . 121.4(10) yes
Ir37 . C69 . F74 . 134.3(8) yes
C68 . C69 . F74 . 111.9(11) yes
C70 . C69 . F74 . 126.0(12) yes
Ir37 . C69 . C68 . 70.9(5) yes
Ir37 . C69 . C70 . 75.0(5) yes
C68 . C69 . C70 . 121.4(10) yes
Ir37 . C69 . H691 . 128.7 no
C68 . C69 . H691 . 116.8 no
C70 . C69 . H691 . 121.7 no
Ir37 . C70 . C69 . 71.1(6) yes
Ir37 . C70 . C71 . 73.0(5) yes
C69 . C70 . C71 . 120.3(10) yes
Ir37 . C70 . H701 . 121.0 no
C69 . C70 . H701 . 115.7 no
C71 . C70 . H701 . 123.5 no
Ir37 . C71 . C70 . 72.1(5) yes
Ir37 . C71 . C72 . 70.2(5) yes
C70 . C71 . C72 . 117.8(10) yes
Ir37 . C71 . H711 . 118.0 no
C70 . C71 . H711 . 119.1 no
C72 . C71 . H711 . 121.9 no
Ir37 . C72 . C67 . 70.1(5) yes
Ir37 . C72 . C71 . 74.8(5) yes
C67 . C72 . C71 . 120.3(10) yes
Ir37 . C72 . H721 . 129.8 no
C67 . C72 . H721 . 123.5 no
C71 . C72 . H721 . 116.2 no
Ir37 . C72 . C67 . 70.1(5) yes
Ir37 . C72 . C71 . 74.8(5) yes
C67 . C72 . C71 . 120.3(10) yes
Ir37 . C72 . F73 . 134.2(7) yes
C67 . C72 . F73 . 138.0(12) yes
C71 . C72 . F73 . 100.9(11) yes
F75 . C76 . F77 . 106.1(5) yes
F75 . C76 . F78 . 105.4(5) yes
F77 . C76 . F78 . 108.1(5) yes
F75 . C76 . C79 . 111.8(5) yes
F77 . C76 . C79 . 112.9(5) yes
F78 . C76 . C79 . 112.1(5) yes
C76 . C79 . C80 . 118.8(5) yes
C76 . C79 . C84 . 120.0(5) yes
C80 . C79 . C84 . 121.2(5) yes
C79 . C80 . C81 . 122.0(5) yes
C79 . C80 . H801 . 119.5 no
C81 . C80 . H801 . 118.5 no
C80 . C81 . C82 . 115.7(5) yes
C80 . C81 . B89 . 124.1(5) yes
C82 . C81 . B89 . 120.1(5) yes
C81 . C82 . C83 . 122.2(5) yes
C81 . C82 . H821 . 118.2 no
C83 . C82 . H821 . 119.6 no
C82 . C83 . C84 . 121.4(5) yes
C82 . C83 . C85 . 120.8(5) yes
C84 . C83 . C85 . 117.8(5) yes
C79 . C84 . C83 . 117.3(5) yes
C79 . C84 . H841 . 120.5 no
C83 . C84 . H841 . 122.2 no
C83 . C85 . F240 . 110.7(5) yes
C83 . C85 . F241 . 115.6(5) yes
F240 . C85 . F241 . 105.38(6) yes
C83 . C85 . F242 . 113.6(5) yes
F240 . C85 . F242 . 105.34(6) yes
F241 . C85 . F242 . 105.35(6) yes
C83 . C85 . F245 . 114.5(5) yes
C83 . C85 . F246 . 111.6(5) yes
F245 . C85 . F246 . 105.35(6) yes
C83 . C85 . F247 . 113.8(5) yes
F245 . C85 . F247 . 105.35(6) yes
F246 . C85 . F247 . 105.36(6) yes
C81 . B89 . C90 . 110.6(4) yes
C81 . B89 . C104 . 105.8(4) yes
C90 . B89 . C104 . 114.5(4) yes
C81 . B89 . C118 . 110.3(4) yes
C90 . B89 . C118 . 106.0(4) yes
C104 . B89 . C118 . 109.6(4) yes
B89 . C90 . C91 . 119.8(4) yes
B89 . C90 . C95 . 125.3(5) yes
C91 . C90 . C95 . 114.9(5) yes
C90 . C91 . C92 . 122.8(5) yes
C90 . C91 . H911 . 118.8 no
C92 . C91 . H911 . 118.4 no
C91 . C92 . C93 . 121.1(5) yes
C91 . C92 . C100 . 118.9(5) yes
C93 . C92 . C100 . 120.0(5) yes
C92 . C93 . C94 . 117.0(5) yes
C92 . C93 . H931 . 121.3 no
C94 . C93 . H931 . 121.6 no
C93 . C94 . C95 . 121.7(5) yes
C93 . C94 . C96 . 117.6(5) yes
C95 . C94 . C96 . 120.7(5) yes
C90 . C95 . C94 . 122.4(5) yes
C90 . C95 . H951 . 119.9 no
C94 . C95 . H951 . 117.7 no
C94 . C96 . F250 . 114.4(5) yes
C94 . C96 . F251 . 116.1(5) yes
F250 . C96 . F251 . 105.38(6) yes
C94 . C96 . F252 . 109.4(5) yes
F250 . C96 . F252 . 105.35(6) yes
F251 . C96 . F252 . 105.34(6) yes
C94 . C96 . F255 . 113.6(8) yes
C94 . C96 . F256 . 105.2(7) yes
F255 . C96 . F256 . 105.34(6) yes
C94 . C96 . F257 . 120.7(7) yes
F255 . C96 . F257 . 105.37(6) yes
F256 . C96 . F257 . 105.36(6) yes
C92 . C100 . F101 . 112.6(5) yes
C92 . C100 . F102 . 113.3(5) yes
F101 . C100 . F102 . 106.6(6) yes
C92 . C100 . F103 . 111.5(5) yes
F101 . C100 . F103 . 106.8(5) yes
F102 . C100 . F103 . 105.6(5) yes
B89 . C104 . C105 . 120.2(5) yes
B89 . C104 . C109 . 124.7(5) yes
C105 . C104 . C109 . 114.9(5) yes
C104 . C105 . C106 . 122.7(5) yes
C104 . C105 . H1051 . 119.8 no
C106 . C105 . H1051 . 117.5 no
C105 . C106 . C107 . 121.0(5) yes
C105 . C106 . C114 . 118.2(5) yes
C107 . C106 . C114 . 120.8(5) yes
C106 . C107 . C108 . 117.8(5) yes
C106 . C107 . H1071 . 120.7 no
C108 . C107 . H1071 . 121.5 no
C107 . C108 . C109 . 120.8(5) yes
C107 . C108 . C110 . 120.4(5) yes
C109 . C108 . C110 . 118.8(5) yes
C104 . C109 . C108 . 122.6(5) yes
C104 . C109 . H1091 . 118.7 no
C108 . C109 . H1091 . 118.7 no
C108 . C110 . F111 . 112.9(5) yes
C108 . C110 . F112 . 111.9(5) yes
F111 . C110 . F112 . 106.2(5) yes
C108 . C110 . F113 . 112.1(5) yes
F111 . C110 . F113 . 107.1(5) yes
F112 . C110 . F113 . 106.1(5) yes
C106 . C114 . F300 . 116.1(5) yes
C106 . C114 . F301 . 113.0(5) yes
F300 . C114 . F301 . 105.36(6) yes
C106 . C114 . F302 . 110.8(5) yes
F300 . C114 . F302 . 105.37(6) yes
F301 . C114 . F302 . 105.37(6) yes
C106 . C114 . F305 . 109.9(6) yes
C106 . C114 . F306 . 114.0(5) yes
F305 . C114 . F306 . 105.35(6) yes
C106 . C114 . F307 . 115.9(6) yes
F305 . C114 . F307 . 105.36(6) yes
F306 . C114 . F307 . 105.35(6) yes
B89 . C118 . C119 . 121.1(4) yes
B89 . C118 . C123 . 123.4(5) yes
C119 . C118 . C123 . 115.5(5) yes
C118 . C119 . C120 . 122.6(5) yes
C118 . C119 . H1191 . 119.5 no
C120 . C119 . H1191 . 117.8 no
C119 . C120 . C121 . 120.7(5) yes
C119 . C120 . C128 . 118.0(5) yes
C121 . C120 . C128 . 121.3(5) yes
C120 . C121 . C122 . 118.1(5) yes
C120 . C121 . H1211 . 120.5 no
C122 . C121 . H1211 . 121.4 no
C121 . C122 . C123 . 121.2(5) yes
C121 . C122 . C124 . 122.1(5) yes
C123 . C122 . C124 . 116.7(5) yes
C118 . C123 . C122 . 121.8(5) yes
C118 . C123 . H1231 . 119.3 no
C122 . C123 . H1231 . 118.9 no
C122 . C124 . F125 . 112.8(6) yes
C122 . C124 . F126 . 111.9(6) yes
F125 . C124 . F126 . 107.5(6) yes
C122 . C124 . F127 . 111.6(6) yes
F125 . C124 . F127 . 106.5(6) yes
F126 . C124 . F127 . 106.2(6) yes
C120 . C128 . F129 . 113.8(5) yes
C120 . C128 . F130 . 111.4(5) yes
F129 . C128 . F130 . 106.3(5) yes
C120 . C128 . F131 . 113.1(5) yes
F129 . C128 . F131 . 107.2(5) yes
F130 . C128 . F131 . 104.5(5) yes
F132 . C133 . F134 . 105.2(5) yes
F132 . C133 . F135 . 106.6(5) yes
F134 . C133 . F135 . 107.0(5) yes
F132 . C133 . C136 . 112.6(5) yes
F134 . C133 . C136 . 111.6(5) yes
F135 . C133 . C136 . 113.3(5) yes
C133 . C136 . C137 . 120.4(5) yes
C133 . C136 . C141 . 118.9(5) yes
C137 . C136 . C141 . 120.7(5) yes
C136 . C137 . C138 . 118.1(5) yes
C136 . C137 . H1371 . 122.0 no
C138 . C137 . H1371 . 119.9 no
C137 . C138 . C139 . 121.0(5) yes
C137 . C138 . C185 . 119.4(5) yes
C139 . C138 . C185 . 119.6(5) yes
C138 . C139 . C140 . 122.2(5) yes
C138 . C139 . H1391 . 119.8 no
C140 . C139 . H1391 . 118.0 no
C139 . C140 . C141 . 115.7(5) yes
C139 . C140 . B142 . 123.4(5) yes
C141 . C140 . B142 . 120.9(5) yes
C140 . C141 . C136 . 122.2(5) yes
C140 . C141 . H1411 . 118.9 no
C136 . C141 . H1411 . 118.8 no
C140 . B142 . C143 . 105.8(4) yes
C140 . B142 . C157 . 112.7(5) yes
C143 . B142 . C157 . 113.1(5) yes
C140 . B142 . C171 . 112.4(5) yes
C143 . B142 . C171 . 109.3(4) yes
C157 . B142 . C171 . 103.7(4) yes
B142 . C143 . C144 . 121.1(5) yes
B142 . C143 . C148 . 123.4(5) yes
C144 . C143 . C148 . 115.4(5) yes
C143 . C144 . C145 . 122.0(5) yes
C143 . C144 . H1441 . 119.5 no
C145 . C144 . H1441 . 118.5 no
C144 . C145 . C146 . 121.0(5) yes
C144 . C145 . C153 . 120.7(5) yes
C146 . C145 . C153 . 118.3(5) yes
C145 . C146 . C147 . 118.2(5) yes
C145 . C146 . H1461 . 122.9 no
C147 . C146 . H1461 . 118.9 no
C146 . C147 . C148 . 120.9(5) yes
C146 . C147 . C149 . 120.5(5) yes
C148 . C147 . C149 . 118.6(5) yes
C143 . C148 . C147 . 122.5(5) yes
C143 . C148 . H1481 . 118.9 no
C147 . C148 . H1481 . 118.6 no
C147 . C149 . F260 . 110.0(5) yes
C147 . C149 . F261 . 111.4(5) yes
F260 . C149 . F261 . 105.32(6) yes
C147 . C149 . F262 . 118.4(6) yes
F260 . C149 . F262 . 105.37(6) yes
F261 . C149 . F262 . 105.39(6) yes
C147 . C149 . F265 . 116.6(5) yes
C147 . C149 . F266 . 115.0(4) yes
F265 . C149 . F266 . 105.39(6) yes
C147 . C149 . F267 . 108.2(5) yes
F265 . C149 . F267 . 105.35(6) yes
F266 . C149 . F267 . 105.34(6) yes
C145 . C153 . F154 . 112.3(6) yes
C145 . C153 . F155 . 111.9(5) yes
F154 . C153 . F155 . 104.1(6) yes
C145 . C153 . F156 . 113.9(5) yes
F154 . C153 . F156 . 108.4(6) yes
F155 . C153 . F156 . 105.7(6) yes
B142 . C157 . C158 . 118.5(5) yes
B142 . C157 . C162 . 124.9(5) yes
C158 . C157 . C162 . 116.4(5) yes
C157 . C158 . C159 . 121.7(6) yes
C157 . C158 . H1581 . 120.7 no
C159 . C158 . H1581 . 117.7 no
C158 . C159 . C160 . 121.1(5) yes
C158 . C159 . C167 . 118.4(5) yes
C160 . C159 . C167 . 120.5(5) yes
C159 . C160 . C161 . 117.9(5) yes
C159 . C160 . H1601 . 121.9 no
C161 . C160 . H1601 . 120.1 no
C160 . C161 . C162 . 121.0(6) yes
C160 . C161 . C163 . 120.1(5) yes
C162 . C161 . C163 . 118.8(5) yes
C161 . C162 . C157 . 121.9(5) yes
C161 . C162 . H1621 . 117.3 no
C157 . C162 . H1621 . 120.8 no
C161 . C163 . F280 . 111.6(6) yes
C161 . C163 . F281 . 117.3(7) yes
F280 . C163 . F281 . 105.37(6) yes
C161 . C163 . F282 . 111.0(6) yes
F280 . C163 . F282 . 105.35(6) yes
F281 . C163 . F282 . 105.38(6) yes
C161 . C163 . F285 . 114.0(5) yes
C161 . C163 . F286 . 111.3(5) yes
F285 . C163 . F286 . 105.36(6) yes
C161 . C163 . F287 . 114.6(5) yes
F285 . C163 . F287 . 105.38(6) yes
F286 . C163 . F287 . 105.34(6) yes
C159 . C167 . F230 . 113.3(5) yes
C159 . C167 . F231 . 112.0(4) yes
F230 . C167 . F231 . 105.32(6) yes
C159 . C167 . F232 . 114.7(4) yes
F230 . C167 . F232 . 105.39(6) yes
F231 . C167 . F232 . 105.32(6) yes
C159 . C167 . F235 . 115.4(6) yes
C159 . C167 . F236 . 119.8(6) yes
F235 . C167 . F236 . 105.38(6) yes
C159 . C167 . F237 . 104.2(6) yes
F235 . C167 . F237 . 105.35(6) yes
F236 . C167 . F237 . 105.36(6) yes
B142 . C171 . C172 . 126.0(5) yes
B142 . C171 . C176 . 118.5(5) yes
C172 . C171 . C176 . 115.5(5) yes
C171 . C172 . C173 . 121.6(5) yes
C171 . C172 . H1721 . 118.9 no
C173 . C172 . H1721 . 119.5 no
C172 . C173 . C174 . 121.1(5) yes
C172 . C173 . C181 . 118.4(5) yes
C174 . C173 . C181 . 120.5(5) yes
C173 . C174 . C175 . 118.4(5) yes
C173 . C174 . H1741 . 120.3 no
C175 . C174 . H1741 . 121.2 no
C174 . C175 . C176 . 120.8(5) yes
C174 . C175 . C177 . 119.8(5) yes
C176 . C175 . C177 . 119.4(5) yes
C171 . C176 . C175 . 122.5(5) yes
C171 . C176 . H1761 . 118.8 no
C175 . C176 . H1761 . 118.6 no
C175 . C177 . F270 . 114.2(5) yes
C175 . C177 . F271 . 114.3(5) yes
F270 . C177 . F271 . 105.35(6) yes
C175 . C177 . F272 . 111.4(5) yes
F270 . C177 . F272 . 105.36(6) yes
F271 . C177 . F272 . 105.35(6) yes
C175 . C177 . F275 . 112.9(5) yes
C175 . C177 . F276 . 111.6(5) yes
F275 . C177 . F276 . 105.37(6) yes
C175 . C177 . F277 . 115.4(5) yes
F275 . C177 . F277 . 105.37(6) yes
F276 . C177 . F277 . 105.35(6) yes
C173 . C181 . F290 . 111.3(5) yes
C173 . C181 . F291 . 115.2(5) yes
F290 . C181 . F291 . 105.37(6) yes
C173 . C181 . F292 . 113.4(4) yes
F290 . C181 . F292 . 105.33(6) yes
F291 . C181 . F292 . 105.38(6) yes
C173 . C181 . F295 . 118.3(6) yes
C173 . C181 . F296 . 108.9(6) yes
F295 . C181 . F296 . 105.36(6) yes
C173 . C181 . F297 . 112.7(5) yes
F295 . C181 . F297 . 105.38(6) yes
F296 . C181 . F297 . 105.35(6) yes
C138 . C185 . F220 . 115.5(5) yes
C138 . C185 . F221 . 113.0(5) yes
F220 . C185 . F221 . 105.37(6) yes
C138 . C185 . F222 . 111.5(5) yes
F220 . C185 . F222 . 105.37(6) yes
F221 . C185 . F222 . 105.33(6) yes
C138 . C185 . F225 . 112.1(4) yes
C138 . C185 . F226 . 114.9(4) yes
F225 . C185 . F226 . 105.35(6) yes
C138 . C185 . F227 . 113.0(5) yes
F225 . C185 . F227 . 105.31(6) yes
F226 . C185 . F227 . 105.37(6) yes
Ir1 . C200 . C201 . 70.4(4) yes
Ir1 . C200 . C205 . 75.9(4) yes
C201 . C200 . C205 . 122.25(6) yes
Ir1 . C200 . F206 . 125.3(6) yes
C201 . C200 . F206 . 118.87(6) yes
C205 . C200 . F206 . 118.86(6) yes
Ir1 . C201 . C200 . 73.0(4) yes
Ir1 . C201 . C202 . 73.1(4) yes
C200 . C201 . C202 . 118.89(6) yes
Ir1 . C201 . H2011 . 120.4 no
C200 . C201 . H2011 . 120.5 no
C202 . C201 . H2011 . 120.4 no
Ir1 . C202 . C201 . 71.2(4) yes
Ir1 . C202 . C203 . 74.1(4) yes
C201 . C202 . C203 . 118.93(6) yes
Ir1 . C202 . H2021 . 119.4 no
C201 . C202 . H2021 . 120.6 no
C203 . C202 . H2021 . 120.0 no
Ir1 . C203 . C202 . 70.0(4) yes
Ir1 . C203 . C204 . 75.3(4) yes
C202 . C203 . C204 . 122.07(6) yes
Ir1 . C203 . H2031 . 117.5 no
C202 . C203 . H2031 . 120.6 no
C204 . C203 . H2031 . 116.2 no
Ir1 . C204 . C203 . 69.8(4) yes
Ir1 . C204 . C205 . 72.0(4) yes
C203 . C204 . C205 . 118.94(6) yes
Ir1 . C204 . H2041 . 121.2 no
C203 . C204 . H2041 . 120.3 no
C205 . C204 . H2041 . 120.0 no
Ir1 . C205 . C200 . 68.9(4) yes
Ir1 . C205 . C204 . 74.0(4) yes
C200 . C205 . C204 . 118.91(6) yes
Ir1 . C205 . H2051 . 119.6 no
C200 . C205 . H2051 . 119.1 no
C204 . C205 . H2051 . 121.2 no
Ir1 . C210 . C211 . 71.3(5) yes
Ir1 . C210 . C215 . 74.4(5) yes
C211 . C210 . C215 . 122.06(6) yes
Ir1 . C210 . H2101 . 120.8 no
C211 . C210 . H2101 . 119.1 no
C215 . C210 . H2101 . 118.4 no
Ir1 . C211 . C210 . 74.2(5) yes
Ir1 . C211 . C212 . 71.1(5) yes
C210 . C211 . C212 . 118.92(6) yes
Ir1 . C211 . H2111 . 119.9 no
C210 . C211 . H2111 . 120.5 no
C212 . C211 . H2111 . 120.2 no
Ir1 . C212 . C211 . 74.6(5) yes
Ir1 . C212 . C213 . 72.2(5) yes
C211 . C212 . C213 . 118.90(6) yes
Ir1 . C212 . H2121 . 120.3 no
C211 . C212 . H2121 . 120.4 no
C213 . C212 . H2121 . 120.6 no
Ir1 . C213 . C212 . 72.5(5) yes
Ir1 . C213 . C214 . 75.5(5) yes
C212 . C213 . C214 . 122.26(5) yes
Ir1 . C213 . F216 . 124.6(7) yes
C212 . C213 . F216 . 118.87(6) yes
C214 . C213 . F216 . 118.87(6) yes
Ir1 . C214 . C213 . 69.7(5) yes
Ir1 . C214 . C215 . 75.1(5) yes
C213 . C214 . C215 . 118.91(6) yes
Ir1 . C214 . H2141 . 118.1 no
C213 . C214 . H2141 . 119.2 no
C215 . C214 . H2141 . 121.2 no
C210 . C215 . C214 . 118.94(6) yes
C210 . C215 . Ir1 . 71.9(5) yes
C214 . C215 . Ir1 . 71.6(5) yes
C210 . C215 . H2151 . 120.3 no
C214 . C215 . H2151 . 119.8 no
Ir1 . C215 . H2151 . 118.7 no
C20 . C310 . C311 . 110.67(7) yes
C20 . C310 . C312 . 110.69(7) yes
C311 . C310 . C312 . 111.38(7) yes
C20 . C310 . H3101 . 107.1 no
C311 . C310 . H3101 . 112.1 no
C312 . C310 . H3101 . 104.6 no
C310 . C311 . H3111 . 108.9 no
C310 . C311 . H3113 . 112.5 no
H3111 . C311 . H3113 . 107.8 no
C310 . C311 . H3112 . 109.0 no
H3111 . C311 . H3112 . 110.0 no
H3113 . C311 . H3112 . 108.6 no
C310 . C312 . H3121 . 108.8 no
C310 . C312 . H3122 . 111.1 no
H3121 . C312 . H3122 . 110.8 no
C310 . C312 . H3123 . 104.5 no
H3121 . C312 . H3123 . 110.6 no
H3122 . C312 . H3123 . 110.8 no
C20 . C315 . C316 . 110.67(7) yes
C20 . C315 . C317 . 110.69(7) yes
C316 . C315 . C317 . 111.38(7) yes
C20 . C315 . H3151 . 107.2 no
C316 . C315 . H3151 . 108.3 no
C317 . C315 . H3151 . 108.5 no
C315 . C316 . H3161 . 111.0 no
C315 . C316 . H3163 . 109.7 no
H3161 . C316 . H3163 . 108.5 no
C315 . C316 . H3162 . 108.1 no
H3161 . C316 . H3162 . 109.9 no
H3163 . C316 . H3162 . 109.6 no
C315 . C317 . H3171 . 107.1 no
C315 . C317 . H3172 . 110.8 no
H3171 . C317 . H3172 . 111.2 no
C315 . C317 . H3173 . 107.6 no
H3171 . C317 . H3173 . 109.7 no
H3172 . C317 . H3173 . 110.3 no
C51 . C320 . C321 . 110.69(7) yes
C51 . C320 . C322 . 110.67(7) yes
C321 . C320 . C322 . 111.38(7) yes
C51 . C320 . H3201 . 108.3 no
C321 . C320 . H3201 . 109.5 no
C322 . C320 . H3201 . 106.2 no
C320 . C321 . H3211 . 108.6 no
C320 . C321 . H3212 . 107.9 no
H3211 . C321 . H3212 . 109.9 no
C320 . C321 . H3213 . 111.9 no
H3211 . C321 . H3213 . 109.4 no
H3212 . C321 . H3213 . 109.1 no
C320 . C322 . H3221 . 109.8 no
C320 . C322 . H3222 . 109.8 no
H3221 . C322 . H3222 . 110.5 no
C320 . C322 . H3223 . 106.2 no
H3221 . C322 . H3223 . 110.7 no
H3222 . C322 . H3223 . 109.7 no
C51 . C325 . C326 . 110.69(7) yes
C51 . C325 . C327 . 110.68(7) yes
C326 . C325 . C327 . 111.38(7) yes
C51 . C325 . H3251 . 109.3 no
C326 . C325 . H3251 . 109.3 no
C327 . C325 . H3251 . 105.3 no
C325 . C326 . H3261 . 110.0 no
C325 . C326 . H3262 . 108.6 no
H3261 . C326 . H3262 . 109.1 no
C325 . C326 . H3263 . 109.7 no
H3261 . C326 . H3263 . 109.4 no
H3262 . C326 . H3263 . 109.9 no
C325 . C327 . H3271 . 109.4 no
C325 . C327 . H3272 . 109.6 no
H3271 . C327 . H3272 . 110.4 no
C325 . C327 . H3273 . 107.9 no
H3271 . C327 . H3273 . 110.1 no
H3272 . C327 . H3273 . 109.4 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 . C2 . 2.001(6) yes
Ir1 . C200 . 2.213(8) yes
Ir1 . C201 . 2.180(8) yes
Ir1 . C202 . 2.203(8) yes
Ir1 . C203 . 2.256(8) yes
Ir1 . C204 . 2.325(8) yes
Ir1 . C205 . 2.300(8) yes
Ir1 . H11 . 1.390 no
Ir1 . H12 . 1.451 no
Ir1 . C2 . 2.001(6) yes
Ir1 . C210 . 2.344(10) yes
Ir1 . C211 . 2.308(10) yes
Ir1 . C212 . 2.264(9) yes
Ir1 . C213 . 2.259(10) yes
Ir1 . C214 . 2.333(10) yes
Ir1 . C215 . 2.376(10) yes
Ir1 . H11 . 1.390 no
Ir1 . H12 . 1.451 no
C2 . N3 . 1.360(7) yes
C2 . N6 . 1.365(7) yes
N3 . C4 . 1.384(8) yes
N3 . C19 . 1.447(7) yes
C4 . C5 . 1.331(9) yes
C4 . H41 . 0.949 no
C5 . N6 . 1.383(7) yes
C5 . H51 . 0.938 no
N6 . C7 . 1.460(7) yes
C7 . C8 . 1.387(9) yes
C7 . C15 . 1.388(9) yes
C8 . C9 . 1.538(10) yes
C8 . C12 . 1.393(9) yes
C9 . C10 . 1.512(12) yes
C9 . C11 . 1.520(11) yes
C9 . H91 . 1.000 no
C10 . H101 . 0.965 no
C10 . H102 . 0.965 no
C10 . H103 . 0.955 no
C11 . H111 . 0.964 no
C11 . H112 . 0.950 no
C11 . H113 . 0.959 no
C12 . C13 . 1.371(10) yes
C12 . H121 . 0.914 no
C13 . C14 . 1.370(10) yes
C13 . H131 . 0.937 no
C14 . C15 . 1.404(9) yes
C14 . H141 . 0.947 no
C15 . C16 . 1.523(9) yes
C16 . C17 . 1.520(11) yes
C16 . C18 . 1.562(11) yes
C16 . H161 . 0.963 no
C17 . H171 . 0.957 no
C17 . H172 . 0.956 no
C17 . H173 . 0.978 no
C18 . H181 . 0.970 no
C18 . H183 . 0.953 no
C18 . H182 . 0.957 no
C19 . C20 . 1.410(8) yes
C19 . C27 . 1.388(9) yes
C20 . C24 . 1.393(10) yes
C20 . C310 . 1.524(6) yes
C20 . C24 . 1.393(10) yes
C20 . C315 . 1.525(6) yes
C24 . C25 . 1.387(12) yes
C24 . H241 . 0.919 no
C25 . C26 . 1.367(11) yes
C25 . H251 . 0.919 no
C26 . C27 . 1.392(10) yes
C26 . H261 . 0.925 no
C27 . C28 . 1.510(9) yes
C28 . C29 . 1.537(12) yes
C28 . C30 . 1.523(11) yes
C28 . H281 . 0.975 no
C29 . H291 . 0.964 no
C29 . H293 . 0.958 no
C29 . H292 . 0.961 no
C30 . H301 . 0.965 no
C30 . H303 . 0.960 no
C30 . H302 . 0.964 no
Ir37 . C38 . 2.019(6) yes
Ir37 . C67 . 2.221(9) yes
Ir37 . C68 . 2.230(9) yes
Ir37 . C69 . 2.265(9) yes
Ir37 . C70 . 2.312(9) yes
Ir37 . C71 . 2.323(9) yes
Ir37 . C72 . 2.264(9) yes
Ir37 . H372 . 1.382 no
Ir37 . H371 . 1.422 no
C38 . N39 . 1.363(7) yes
C38 . N42 . 1.356(7) yes
N39 . C40 . 1.402(7) yes
N39 . C55 . 1.448(7) yes
C40 . C41 . 1.346(8) yes
C40 . H401 . 0.934 no
C41 . N42 . 1.379(7) yes
C41 . H411 . 0.918 no
N42 . C43 . 1.449(7) yes
C43 . C44 . 1.395(9) yes
C43 . C51 . 1.409(8) yes
C44 . C45 . 1.524(9) yes
C44 . C48 . 1.401(10) yes
C45 . C46 . 1.539(11) yes
C45 . C47 . 1.562(12) yes
C45 . H451 . 0.988 no
C46 . H461 . 0.956 no
C46 . H463 . 0.966 no
C46 . H462 . 0.960 no
C47 . H471 . 0.942 no
C47 . H473 . 0.946 no
C47 . H472 . 0.966 no
C48 . C49 . 1.364(11) yes
C48 . H481 . 0.930 no
C49 . C50 . 1.378(11) yes
C49 . H491 . 0.939 no
C50 . C51 . 1.390(9) yes
C50 . H501 . 0.946 no
C51 . C320 . 1.526(6) yes
C51 . C325 . 1.529(6) yes
C55 . C56 . 1.397(8) yes
C55 . C60 . 1.408(8) yes
C56 . C57 . 1.408(9) yes
C56 . C64 . 1.505(9) yes
C57 . C58 . 1.368(10) yes
C57 . H571 . 0.953 no
C58 . C59 . 1.381(10) yes
C58 . H581 . 0.916 no
C59 . C60 . 1.401(8) yes
C59 . H591 . 0.927 no
C60 . C61 . 1.504(9) yes
C61 . C62 . 1.532(10) yes
C61 . C63 . 1.520(11) yes
C61 . H611 . 0.978 no
C62 . H621 . 0.961 no
C62 . H622 . 0.968 no
C62 . H623 . 0.956 no
C63 . H632 . 0.965 no
C63 . H631 . 0.968 no
C63 . H633 . 0.967 no
C64 . C65 . 1.522(10) yes
C64 . C66 . 1.549(11) yes
C64 . H641 . 0.975 no
C65 . H651 . 0.952 no
C65 . H652 . 0.970 no
C65 . H653 . 0.958 no
C66 . H662 . 0.953 no
C66 . H661 . 0.959 no
C66 . H663 . 0.960 no
C67 . C68 . 1.322(13) yes
C67 . C72 . 1.397(14) yes
C67 . H671 . 0.978 no
C68 . C69 . 1.366(13) yes
C68 . H681 . 1.005 no
C69 . C70 . 1.335(14) yes
C69 . F74 . 1.335(15) yes
C69 . C70 . 1.335(14) yes
C69 . H691 . 0.950 no
C70 . C71 . 1.391(13) yes
C70 . H701 . 1.005 no
C71 . C72 . 1.382(14) yes
C71 . H711 . 0.968 no
C72 . H721 . 0.950 no
C72 . F73 . 1.380(14) yes
F75 . C76 . 1.341(7) yes
C76 . F77 . 1.330(7) yes
C76 . F78 . 1.327(7) yes
C76 . C79 . 1.504(8) yes
C79 . C80 . 1.392(7) yes
C79 . C84 . 1.389(8) yes
C80 . C81 . 1.400(8) yes
C80 . H801 . 0.963 no
C81 . C82 . 1.397(7) yes
C81 . B89 . 1.649(8) yes
C82 . C83 . 1.386(8) yes
C82 . H821 . 0.912 no
C83 . C84 . 1.385(8) yes
C83 . C85 . 1.492(6) yes
C84 . H841 . 0.921 no
C85 . F240 . 1.339(5) yes
C85 . F241 . 1.336(5) yes
C85 . F242 . 1.337(5) yes
C85 . F245 . 1.334(5) yes
C85 . F246 . 1.339(5) yes
C85 . F247 . 1.337(5) yes
B89 . C90 . 1.654(8) yes
B89 . C104 . 1.638(8) yes
B89 . C118 . 1.646(8) yes
C90 . C91 . 1.397(7) yes
C90 . C95 . 1.404(7) yes
C91 . C92 . 1.394(8) yes
C91 . H911 . 0.952 no
C92 . C93 . 1.392(8) yes
C92 . C100 . 1.508(8) yes
C93 . C94 . 1.380(8) yes
C93 . H931 . 0.954 no
C94 . C95 . 1.391(8) yes
C94 . C96 . 1.493(6) yes
C95 . H951 . 0.946 no
C96 . F250 . 1.339(5) yes
C96 . F251 . 1.338(5) yes
C96 . F252 . 1.351(5) yes
C96 . F255 . 1.339(6) yes
C96 . F256 . 1.349(5) yes
C96 . F257 . 1.329(5) yes
C100 . F101 . 1.334(7) yes
C100 . F102 . 1.327(8) yes
C100 . F103 . 1.345(8) yes
C104 . C105 . 1.401(8) yes
C104 . C109 . 1.398(8) yes
C105 . C106 . 1.392(7) yes
C105 . H1051 . 0.923 no
C106 . C107 . 1.372(8) yes
C106 . C114 . 1.496(6) yes
C107 . C108 . 1.393(8) yes
C107 . H1071 . 0.928 no
C108 . C109 . 1.387(7) yes
C108 . C110 . 1.500(8) yes
C109 . H1091 . 0.953 no
C110 . F111 . 1.334(7) yes
C110 . F112 . 1.341(8) yes
C110 . F113 . 1.335(7) yes
C114 . F300 . 1.343(5) yes
C114 . F301 . 1.341(5) yes
C114 . F302 . 1.347(5) yes
C114 . F305 . 1.345(5) yes
C114 . F306 . 1.340(5) yes
C114 . F307 . 1.342(5) yes
C118 . C119 . 1.397(7) yes
C118 . C123 . 1.397(7) yes
C119 . C120 . 1.390(8) yes
C119 . H1191 . 0.948 no
C120 . C121 . 1.379(8) yes
C120 . C128 . 1.497(8) yes
C121 . C122 . 1.377(8) yes
C121 . H1211 . 0.931 no
C122 . C123 . 1.397(8) yes
C122 . C124 . 1.518(8) yes
C123 . H1231 . 0.920 no
C124 . F125 . 1.311(9) yes
C124 . F126 . 1.340(9) yes
C124 . F127 . 1.356(8) yes
C128 . F129 . 1.321(7) yes
C128 . F130 . 1.348(7) yes
C128 . F131 . 1.318(8) yes
F132 . C133 . 1.343(7) yes
C133 . F134 . 1.335(7) yes
C133 . F135 . 1.334(7) yes
C133 . C136 . 1.507(8) yes
C136 . C137 . 1.388(8) yes
C136 . C141 . 1.388(8) yes
C137 . C138 . 1.374(8) yes
C137 . H1371 . 0.916 no
C138 . C139 . 1.389(8) yes
C138 . C185 . 1.496(6) yes
C139 . C140 . 1.398(8) yes
C139 . H1391 . 0.920 no
C140 . C141 . 1.395(8) yes
C140 . B142 . 1.639(8) yes
C141 . H1411 . 0.930 no
B142 . C143 . 1.646(8) yes
B142 . C157 . 1.641(8) yes
B142 . C171 . 1.651(8) yes
C143 . C144 . 1.413(7) yes
C143 . C148 . 1.397(8) yes
C144 . C145 . 1.386(8) yes
C144 . H1441 . 0.952 no
C145 . C146 . 1.385(8) yes
C145 . C153 . 1.508(8) yes
C146 . C147 . 1.382(8) yes
C146 . H1461 . 0.930 no
C147 . C148 . 1.389(8) yes
C147 . C149 . 1.486(6) yes
C148 . H1481 . 0.933 no
C149 . F260 . 1.342(5) yes
C149 . F261 . 1.352(5) yes
C149 . F262 . 1.328(5) yes
C149 . F265 . 1.331(5) yes
C149 . F266 . 1.344(5) yes
C149 . F267 . 1.351(5) yes
C153 . F154 . 1.321(8) yes
C153 . F155 . 1.339(8) yes
C153 . F156 . 1.306(8) yes
C157 . C158 . 1.400(8) yes
C157 . C162 . 1.379(8) yes
C158 . C159 . 1.387(8) yes
C158 . H1581 . 0.933 no
C159 . C160 . 1.378(9) yes
C159 . C167 . 1.491(6) yes
C160 . C161 . 1.376(8) yes
C160 . H1601 . 0.929 no
C161 . C162 . 1.397(8) yes
C161 . C163 . 1.486(7) yes
C162 . H1621 . 0.932 no
C163 . F280 . 1.345(5) yes
C163 . F281 . 1.337(5) yes
C163 . F282 . 1.347(5) yes
C163 . F285 . 1.340(5) yes
C163 . F286 . 1.349(5) yes
C163 . F287 . 1.345(5) yes
C167 . F230 . 1.339(5) yes
C167 . F231 . 1.349(5) yes
C167 . F232 . 1.329(5) yes
C167 . F235 . 1.331(5) yes
C167 . F236 . 1.328(5) yes
C167 . F237 . 1.351(5) yes
C171 . C172 . 1.406(8) yes
C171 . C176 . 1.403(8) yes
C172 . C173 . 1.397(8) yes
C172 . H1721 . 0.932 no
C173 . C174 . 1.383(8) yes
C173 . C181 . 1.482(6) yes
C174 . C175 . 1.373(8) yes
C174 . H1741 . 0.911 no
C175 . C176 . 1.391(8) yes
C175 . C177 . 1.483(6) yes
C176 . H1761 . 0.940 no
C177 . F270 . 1.342(5) yes
C177 . F271 . 1.336(5) yes
C177 . F272 . 1.339(5) yes
C177 . F275 . 1.340(5) yes
C177 . F276 . 1.338(5) yes
C177 . F277 . 1.335(5) yes
C181 . F290 . 1.343(5) yes
C181 . F291 . 1.337(5) yes
C181 . F292 . 1.351(5) yes
C181 . F295 . 1.333(5) yes
C181 . F296 . 1.348(5) yes
C181 . F297 . 1.342(5) yes
C185 . F220 . 1.313(5) yes
C185 . F221 . 1.341(5) yes
C185 . F222 . 1.346(5) yes
C185 . F225 . 1.340(5) yes
C185 . F226 . 1.318(5) yes
C185 . F227 . 1.341(5) yes
C200 . C201 . 1.380(6) yes
C200 . C205 . 1.367(6) yes
C200 . F206 . 1.343(6) yes
C201 . C202 . 1.343(6) yes
C201 . H2011 . 0.984 no
C202 . C203 . 1.376(6) yes
C202 . H2021 . 0.986 no
C203 . C204 . 1.376(6) yes
C203 . H2031 . 0.979 no
C204 . C205 . 1.349(6) yes
C204 . H2041 . 0.985 no
C205 . H2051 . 0.970 no
C210 . C211 . 1.381(6) yes
C210 . C215 . 1.371(6) yes
C210 . H2101 . 0.983 no
C211 . C212 . 1.349(6) yes
C211 . H2111 . 0.980 no
C212 . C213 . 1.371(6) yes
C212 . H2121 . 0.980 no
C213 . C214 . 1.377(6) yes
C213 . F216 . 1.338(7) yes
C214 . C215 . 1.350(6) yes
C214 . H2141 . 0.983 no
C215 . H2151 . 0.979 no
C310 . C311 . 1.529(7) yes
C310 . C312 . 1.532(7) yes
C310 . H3101 . 0.985 no
C311 . H3111 . 0.967 no
C311 . H3113 . 0.958 no
C311 . H3112 . 0.969 no
C312 . H3121 . 0.961 no
C312 . H3122 . 0.970 no
C312 . H3123 . 0.963 no
C315 . C316 . 1.527(7) yes
C315 . C317 . 1.534(6) yes
C315 . H3151 . 0.988 no
C316 . H3161 . 0.973 no
C316 . H3163 . 0.966 no
C316 . H3162 . 0.972 no
C317 . H3171 . 0.957 no
C317 . H3172 . 0.967 no
C317 . H3173 . 0.957 no
C320 . C321 . 1.533(7) yes
C320 . C322 . 1.528(7) yes
C320 . H3201 . 0.980 no
C321 . H3211 . 0.963 no
C321 . H3212 . 0.966 no
C321 . H3213 . 0.965 no
C322 . H3221 . 0.965 no
C322 . H3222 . 0.964 no
C322 . H3223 . 0.968 no
C325 . C326 . 1.534(6) yes
C325 . C327 . 1.529(6) yes
C325 . H3251 . 0.977 no
C326 . H3261 . 0.963 no
C326 . H3262 . 0.966 no
C326 . H3263 . 0.969 no
C327 . H3271 . 0.956 no
C327 . H3272 . 0.961 no
C327 . H3273 . 0.969 no
