#------------------------------------------------------------------------------
#$Date: 2016-03-21 15:20:55 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178744 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/55/4085568.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_4085568
loop_
_publ_author_name
'Konarev, Dmitri V.'
'Troyanov, Sergey I.'
'Kuzmin, Alexey V.'
'Nakano, Yoshiaki'
'Khasanov, Salavat S.'
'Otsuka, Akihiro'
'Yamochi, Hideki'
'Saito, Gunzi'
'Lyubovskaya, Rimma N.'
_publ_section_title
;
 Coordination Complexes of Pentamethylcyclopentadienyl Iridium(III)
 Diiodide with Tin(II) Phthalocyanine and Pentamethylcyclopentadienyl
 Iridium(II) Halide with Fullerene C60--Anions
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              879
_journal_paper_doi               10.1021/om501210s
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety
'(C42 H31 I2 Ir N8 Sn), (C16 H36 N), (C60), 0.5(C6 H14)'
_chemical_formula_sum            'C121 H74 I2 Ir N9 Sn'
_chemical_formula_weight         2218.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                104.345(8)
_cell_angle_beta                 102.870(9)
_cell_angle_gamma                99.704(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1570(10)
_cell_length_b                   19.9860(10)
_cell_length_c                   22.457(2)
_cell_measurement_reflns_used    40000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34
_cell_measurement_theta_min      4
_cell_volume                     4183.1(7)
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.824
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.84344
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.914
_diffrn_reflns_Laue_measured_fraction_max 0.824
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            70544
_diffrn_reflns_point_group_measured_fraction_full 0.914
_diffrn_reflns_point_group_measured_fraction_max 0.824
_diffrn_reflns_theta_full        30.100
_diffrn_reflns_theta_max         35.854
_diffrn_reflns_theta_min         2.288
_diffrn_source                   'BL 14.2 PSF, BESSY, Berlin, Germany'
_exptl_absorpt_coefficient_mu    4.169
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_description       needle
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         4.370
_refine_diff_density_min         -3.173
_refine_diff_density_rms         0.213
_refine_ls_extinction_coef       0.0047(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1218
_refine_ls_number_reflns         19320
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0786
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0800P)²+60.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1995
_refine_ls_wR_factor_ref         0.2053
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16569
_reflns_number_total             19320
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om501210s_si_003.cif
_cod_data_source_block           comp2
_cod_depositor_comments
'Adding full bibliography for 4085565--4085568.cif.'
_cod_original_cell_volume        4183.1(6)
_cod_database_code               4085568
#BEGIN Tags that were not found in dictionaries:
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.855
_shelx_estimated_absorpt_t_max   0.974
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ir1 Ir 0.64077(4) 0.44794(2) 0.75351(2) 0.03027(12) Uani 1 1 d . .
Sn1 Sn 0.67683(6) 0.49429(3) 0.65929(2) 0.02591(14) Uani 1 1 d . .
I1 I 0.62460(8) 0.57911(3) 0.81243(3) 0.04546(18) Uani 1 1 d . .
I2 I 0.91938(8) 0.48408(4) 0.80484(4) 0.0541(2) Uani 1 1 d . .
N1 N 0.8194(8) 0.6800(4) 0.7211(3) 0.0300(15) Uani 1 1 d . .
N2 N 0.8780(8) 0.5668(4) 0.6815(3) 0.0298(14) Uani 1 1 d . .
N3 N 1.0195(8) 0.4834(4) 0.6538(3) 0.0340(15) Uani 1 1 d . .
N4 N 0.7769(8) 0.4307(4) 0.5975(3) 0.0297(14) Uani 1 1 d . .
N5 N 0.5735(8) 0.3458(4) 0.5190(3) 0.0343(16) Uani 1 1 d . .
N6 N 0.5123(7) 0.4553(4) 0.5668(3) 0.0301(14) Uani 1 1 d . .
N7 N 0.3780(8) 0.5432(4) 0.5812(3) 0.0329(15) Uani 1 1 d . .
N8 N 0.6132(7) 0.5910(4) 0.6510(3) 0.0291(14) Uani 1 1 d . .
N9 N 0.9096(11) 0.2726(5) 0.0425(4) 0.054(2) Uani 1 1 d . .
C1 C 0.893(3) 0.1145(7) 0.2951(8) 0.091(6) Uani 1 1 d . .
C2 C 0.882(3) 0.0980(8) 0.3518(8) 0.096(7) Uani 1 1 d . .
C3 C 0.742(3) 0.0578(10) 0.3413(10) 0.100(7) Uani 1 1 d . .
C4 C 0.662(3) 0.0519(9) 0.2735(12) 0.098(6) Uani 1 1 d . .
C5 C 0.764(2) 0.0877(7) 0.2465(10) 0.085(5) Uani 1 1 d . .
C6 C 0.7644(19) 0.0610(8) 0.1846(8) 0.076(4) Uani 1 1 d . .
C7 C 0.890(2) 0.0607(9) 0.1682(8) 0.085(5) Uani 1 1 d . .
C8 C 1.017(2) 0.0876(7) 0.2162(9) 0.087(5) Uani 1 1 d . .
C9 C 1.013(2) 0.1141(6) 0.2777(9) 0.088(6) Uani 1 1 d . .
C10 C 1.132(2) 0.0946(8) 0.3181(9) 0.097(7) Uani 1 1 d . .
C11 C 1.108(4) 0.0823(13) 0.3663(13) 0.161(14) Uani 1 1 d . .
C12 C 0.987(3) 0.0811(11) 0.3892(8) 0.103(7) Uani 1 1 d . .
C13 C 0.962(3) 0.0211(14) 0.4163(7) 0.110(8) Uani 1 1 d . .
C14 C 0.820(3) -0.0172(14) 0.4028(8) 0.106(7) Uani 1 1 d . .
C15 C 0.719(3) 0.0038(12) 0.3656(10) 0.105(7) Uani 1 1 d . .
C16 C 0.612(2) -0.0624(12) 0.3259(11) 0.098(6) Uani 1 1 d . .
C17 C 0.544(2) -0.0684(11) 0.2664(13) 0.104(6) Uani 1 1 d . U
C18 C 0.572(2) -0.0078(12) 0.2352(14) 0.104(7) Uani 1 1 d . .
C19 C 0.567(2) -0.0394(11) 0.1688(11) 0.095(6) Uani 1 1 d . .
C20 C 0.6569(18) -0.0077(11) 0.1427(9) 0.085(5) Uani 1 1 d . .
C21 C 0.730(3) -0.0495(11) 0.1016(7) 0.100(7) Uani 1 1 d . .
C22 C 0.874(3) -0.0033(13) 0.1183(10) 0.105(7) Uani 1 1 d . U
C23 C 0.973(3) -0.0415(15) 0.1151(10) 0.126(9) Uani 1 1 d . .
C24 C 1.102(3) -0.0108(14) 0.1639(11) 0.114(8) Uani 1 1 d . .
C25 C 1.129(2) 0.0505(8) 0.2135(9) 0.089(5) Uani 1 1 d . .
C26 C 1.2021(18) 0.0536(8) 0.2770(10) 0.084(5) Uani 1 1 d . .
C27 C 1.2492(18) -0.0015(10) 0.2906(10) 0.085(5) Uani 1 1 d . .
C28 C 1.229(2) -0.0213(12) 0.3477(10) 0.097(6) Uani 1 1 d . .
C29 C 1.167(2) 0.0193(12) 0.3874(8) 0.094(6) Uani 1 1 d . .
C30 C 1.069(3) -0.0114(17) 0.4151(7) 0.122(9) Uani 1 1 d . .
C31 C 1.038(3) -0.0886(13) 0.4012(8) 0.105(7) Uani 1 1 d . .
C32 C 0.903(3) -0.1277(14) 0.3873(11) 0.110(7) Uani 1 1 d . U
C33 C 0.804(4) -0.0928(18) 0.3901(12) 0.140(11) Uani 1 1 d . .
C34 C 0.669(3) -0.1225(16) 0.3404(13) 0.117(8) Uani 1 1 d . .
C35 C 0.641(2) -0.1858(12) 0.2903(14) 0.106(7) Uani 1 1 d . .
C36 C 0.568(2) -0.1883(9) 0.2262(13) 0.109(7) Uani 1 1 d . .
C37 C 0.5190(18) -0.1327(11) 0.2144(12) 0.097(6) Uani 1 1 d . .
C38 C 0.5331(18) -0.1136(11) 0.1549(10) 0.096(6) Uani 1 1 d . .
C39 C 0.598(3) -0.1553(11) 0.1154(9) 0.105(7) Uani 1 1 d . .
C40 C 0.695(3) -0.1200(13) 0.0893(8) 0.109(7) Uani 1 1 d . .
C41 C 0.808(3) -0.1578(13) 0.0888(7) 0.111(8) Uani 1 1 d . .
C42 C 0.942(3) -0.1161(13) 0.1006(8) 0.109(8) Uani 1 1 d . .
C43 C 1.058(4) -0.1371(12) 0.1395(11) 0.128(10) Uani 1 1 d . .
C44 C 1.161(2) -0.0722(10) 0.1807(10) 0.088(5) Uani 1 1 d . .
C45 C 1.222(3) -0.0661(11) 0.2395(13) 0.104(7) Uani 1 1 d . .
C46 C 1.198(2) -0.1255(11) 0.2684(13) 0.100(7) Uani 1 1 d . .
C47 C 1.200(2) -0.0965(11) 0.3338(11) 0.096(6) Uani 1 1 d . .
C48 C 1.1040(19) -0.1287(12) 0.3604(10) 0.092(6) Uani 1 1 d . .
C49 C 1.008(2) -0.1945(10) 0.3198(11) 0.090(6) Uani 1 1 d . .
C50 C 0.877(2) -0.1955(9) 0.3350(10) 0.085(5) Uani 1 1 d . .
C51 C 0.755(2) -0.2240(10) 0.2851(14) 0.099(7) Uani 1 1 d . .
C52 C 0.749(3) -0.2489(8) 0.2255(13) 0.098(6) Uani 1 1 d . .
C53 C 0.641(3) -0.2318(9) 0.1842(15) 0.133(10) Uani 1 1 d . .
C54 C 0.653(4) -0.2160(11) 0.1330(13) 0.138(11) Uani 1 1 d . .
C55 C 0.789(4) -0.2141(10) 0.1138(8) 0.117(9) Uani 1 1 d . .
C56 C 0.888(3) -0.2337(9) 0.1508(11) 0.105(7) Uani 1 1 d . U
C57 C 1.025(3) -0.1945(13) 0.1633(10) 0.113(8) Uani 1 1 d . .
C58 C 1.113(3) -0.1848(11) 0.2305(12) 0.105(6) Uani 1 1 d . U
C59 C 0.998(3) -0.2216(10) 0.2578(15) 0.112(8) Uani 1 1 d . .
C60 C 0.873(4) -0.2501(8) 0.2062(12) 0.117(8) Uani 1 1 d . .
C61 C 0.4801(9) 0.3524(4) 0.6984(4) 0.0325(18) Uani 1 1 d . .
C62 C 0.4336(11) 0.3942(5) 0.7481(4) 0.038(2) Uani 1 1 d . .
C63 C 0.5199(12) 0.3949(5) 0.8079(5) 0.047(3) Uani 1 1 d . .
C64 C 0.6231(12) 0.3584(5) 0.7959(5) 0.045(2) Uani 1 1 d . .
C65 C 0.6021(11) 0.3331(6) 0.7281(5) 0.043(2) Uani 1 1 d . .
C66 C 0.4038(11) 0.3257(5) 0.6287(4) 0.038(2) Uani 1 1 d . .
H66A H 0.4692 0.3147 0.6037 0.058 Uiso 1 1 calc R U
H66B H 0.3606 0.3622 0.6163 0.058 Uiso 1 1 calc R U
H66C H 0.3318 0.2826 0.6207 0.058 Uiso 1 1 calc R U
C67 C 0.3031(12) 0.4222(5) 0.7387(5) 0.045(2) Uani 1 1 d . .
H67A H 0.2227 0.3844 0.7338 0.068 Uiso 1 1 calc R U
H67B H 0.2897 0.4379 0.7002 0.068 Uiso 1 1 calc R U
H67C H 0.3123 0.4624 0.7759 0.068 Uiso 1 1 calc R U
C68 C 0.4995(14) 0.4277(6) 0.8726(5) 0.056(3) Uani 1 1 d . .
H68A H 0.4227 0.3963 0.8794 0.084 Uiso 1 1 calc R U
H68B H 0.4777 0.4739 0.8742 0.084 Uiso 1 1 calc R U
H68C H 0.5849 0.4341 0.9062 0.084 Uiso 1 1 calc R U
C69 C 0.7324(15) 0.3441(7) 0.8450(7) 0.068(4) Uani 1 1 d . .
H69A H 0.7553 0.3820 0.8855 0.102 Uiso 1 1 calc R U
H69B H 0.8160 0.3426 0.8302 0.102 Uiso 1 1 calc R U
H69C H 0.6974 0.2984 0.8514 0.102 Uiso 1 1 calc R U
C70 C 0.6847(12) 0.2882(6) 0.6947(6) 0.052(3) Uani 1 1 d . .
H70A H 0.6516 0.2385 0.6927 0.078 Uiso 1 1 calc R U
H70B H 0.7833 0.3049 0.7185 0.078 Uiso 1 1 calc R U
H70C H 0.6728 0.2921 0.6513 0.078 Uiso 1 1 calc R U
C71 C 0.9087(9) 0.6382(4) 0.7150(4) 0.0303(17) Uani 1 1 d . .
C72 C 1.0571(9) 0.6655(4) 0.7397(4) 0.0309(17) Uani 1 1 d . .
C73 C 1.1409(10) 0.7330(4) 0.7734(4) 0.0321(17) Uani 1 1 d . .
H73 H 1.1016 0.7726 0.7849 0.038 Uiso 1 1 calc R U
C74 C 1.2817(10) 0.7405(5) 0.7894(4) 0.0344(18) Uani 1 1 d . .
H74 H 1.3405 0.7864 0.8116 0.041 Uiso 1 1 calc R U
C75 C 1.3421(9) 0.6832(5) 0.7741(4) 0.0355(19) Uani 1 1 d . .
H75 H 1.4402 0.6903 0.7883 0.043 Uiso 1 1 calc R U
C76 C 1.2604(9) 0.6149(5) 0.7382(4) 0.0326(17) Uani 1 1 d . .
H76 H 1.3012 0.5761 0.7262 0.039 Uiso 1 1 calc R U
C77 C 1.1148(9) 0.6066(4) 0.7208(4) 0.0304(17) Uani 1 1 d . .
C78 C 1.0028(9) 0.5471(4) 0.6836(4) 0.0325(18) Uani 1 1 d . .
C79 C 0.9160(10) 0.4314(4) 0.6142(4) 0.0325(17) Uani 1 1 d . .
C80 C 0.9336(10) 0.3622(5) 0.5797(4) 0.0333(18) Uani 1 1 d . .
C81 C 1.0523(11) 0.3351(5) 0.5801(4) 0.039(2) Uani 1 1 d . .
H81 H 1.1423 0.3625 0.6052 0.047 Uiso 1 1 calc R U
C82 C 1.0309(12) 0.2653(5) 0.5414(4) 0.040(2) Uani 1 1 d . .
H82 H 1.1085 0.2447 0.5403 0.048 Uiso 1 1 calc R U
C83 C 0.9003(12) 0.2257(5) 0.5051(4) 0.042(2) Uani 1 1 d . .
H83 H 0.8903 0.1783 0.4799 0.050 Uiso 1 1 calc R U
C84 C 0.7855(11) 0.2521(5) 0.5039(4) 0.037(2) Uani 1 1 d . .
H84 H 0.6962 0.2243 0.4782 0.044 Uiso 1 1 calc R U
C85 C 0.8036(10) 0.3224(5) 0.5423(4) 0.0348(19) Uani 1 1 d . .
C86 C 0.7058(10) 0.3661(4) 0.5510(4) 0.0338(19) Uani 1 1 d . .
C87 C 0.4872(10) 0.3878(4) 0.5248(4) 0.0340(19) Uani 1 1 d . .
C88 C 0.3424(10) 0.3686(5) 0.4862(4) 0.0353(19) Uani 1 1 d . .
C89 C 0.2613(11) 0.3051(5) 0.4390(4) 0.041(2) Uani 1 1 d . .
H89 H 0.2998 0.2655 0.4263 0.049 Uiso 1 1 calc R U
C90 C 0.1248(11) 0.3031(6) 0.4125(5) 0.046(2) Uani 1 1 d . .
H90 H 0.0666 0.2606 0.3819 0.055 Uiso 1 1 calc R U
C91 C 0.0699(11) 0.3615(6) 0.4292(5) 0.043(2) Uani 1 1 d . .
H91 H -0.0240 0.3587 0.4083 0.052 Uiso 1 1 calc R U
C92 C 0.1480(10) 0.4246(5) 0.4758(5) 0.041(2) Uani 1 1 d . .
H92 H 0.1103 0.4648 0.4871 0.050 Uiso 1 1 calc R U
C93 C 0.2858(10) 0.4250(5) 0.5046(4) 0.0358(19) Uani 1 1 d . .
C94 C 0.3960(9) 0.4804(5) 0.5546(4) 0.0327(18) Uani 1 1 d . .
C95 C 0.4799(9) 0.5944(5) 0.6231(4) 0.0302(17) Uani 1 1 d . .
C96 C 0.4680(9) 0.6681(5) 0.6447(4) 0.0313(17) Uani 1 1 d . .
C97 C 0.3597(11) 0.6995(6) 0.6282(5) 0.040(2) Uani 1 1 d . .
H97 H 0.2742 0.6725 0.5981 0.048 Uiso 1 1 calc R U
C98 C 0.3806(12) 0.7731(6) 0.6575(5) 0.042(2) Uani 1 1 d . .
H98 H 0.3075 0.7964 0.6488 0.051 Uiso 1 1 calc R U
C99 C 0.5098(12) 0.8112(5) 0.6995(5) 0.044(2) Uani 1 1 d . .
H99 H 0.5231 0.8608 0.7183 0.052 Uiso 1 1 calc R U
C100 C 0.6185(11) 0.7804(5) 0.7151(4) 0.0373(19) Uani 1 1 d . .
H100 H 0.7058 0.8077 0.7434 0.045 Uiso 1 1 calc R U
C101 C 0.5955(9) 0.7078(4) 0.6876(4) 0.0299(17) Uani 1 1 d . .
C102 C 0.6878(9) 0.6586(4) 0.6896(4) 0.0293(16) Uani 1 1 d . .
C103 C 0.4722(13) 0.0314(6) 0.5135(6) 0.051(3) Uani 1 1 d . .
H10A H 0.3694 0.0165 0.5002 0.062 Uiso 1 1 calc R U
H10B H 0.5030 0.0442 0.5607 0.062 Uiso 1 1 calc R U
C104 C 0.5151(15) 0.0964(6) 0.4940(7) 0.060(3) Uani 1 1 d . .
H10C H 0.4902 0.0835 0.4467 0.072 Uiso 1 1 calc R U
H10D H 0.6173 0.1142 0.5103 0.072 Uiso 1 1 calc R U
C105 C 0.4472(17) 0.1551(7) 0.5188(7) 0.070(4) Uani 1 1 d . .
H10E H 0.3460 0.1372 0.5047 0.105 Uiso 1 1 calc R U
H10F H 0.4731 0.1949 0.5023 0.105 Uiso 1 1 calc R U
H10G H 0.4786 0.1713 0.5657 0.105 Uiso 1 1 calc R U
C106 C 0.8284(14) 0.3204(7) 0.0751(5) 0.053(3) Uani 1 1 d . .
H10H H 0.8911 0.3681 0.0971 0.064 Uiso 1 1 calc R U
H10I H 0.8007 0.3012 0.1082 0.064 Uiso 1 1 calc R U
C107 C 0.6979(17) 0.3289(9) 0.0308(6) 0.072(4) Uani 1 1 d . .
H10J H 0.7255 0.3550 0.0016 0.087 Uiso 1 1 calc R U
H10K H 0.6397 0.2814 0.0043 0.087 Uiso 1 1 calc R U
C108 C 0.6148(16) 0.3682(8) 0.0677(6) 0.066(3) Uani 1 1 d . .
H10L H 0.5881 0.3419 0.0968 0.079 Uiso 1 1 calc R U
H10M H 0.6741 0.4154 0.0943 0.079 Uiso 1 1 calc R U
C109 C 0.487(2) 0.3781(11) 0.0271(7) 0.094(6) Uani 1 1 d . .
H10N H 0.5131 0.4064 -0.0003 0.141 Uiso 1 1 calc R U
H10O H 0.4369 0.4029 0.0544 0.141 Uiso 1 1 calc R U
H10P H 0.4281 0.3316 0.0004 0.141 Uiso 1 1 calc R U
C110 C 1.0319(14) 0.2691(8) 0.0942(6) 0.059(3) Uani 1 1 d . .
H11A H 1.0835 0.3184 0.1193 0.071 Uiso 1 1 calc R U
H11B H 0.9947 0.2468 0.1236 0.071 Uiso 1 1 calc R U
C111 C 1.1305(15) 0.2303(8) 0.0719(6) 0.063(3) Uani 1 1 d . .
H11C H 1.1911 0.2603 0.0548 0.076 Uiso 1 1 calc R U
H11D H 1.0785 0.1868 0.0367 0.076 Uiso 1 1 calc R U
C112 C 1.2203(15) 0.2099(6) 0.1252(6) 0.060(3) Uani 1 1 d . .
H11E H 1.1602 0.1766 0.1397 0.072 Uiso 1 1 calc R U
H11F H 1.2655 0.2530 0.1620 0.072 Uiso 1 1 calc R U
C113 C 1.333(2) 0.1748(10) 0.1041(8) 0.093(6) Uani 1 1 d . .
H11G H 1.2884 0.1303 0.0698 0.140 Uiso 1 1 calc R U
H11H H 1.3906 0.1649 0.1406 0.140 Uiso 1 1 calc R U
H11I H 1.3910 0.2070 0.0886 0.140 Uiso 1 1 calc R U
C114 C 0.8191(15) 0.1970(7) 0.0064(5) 0.058(3) Uani 1 1 d . .
H11J H 0.8752 0.1693 -0.0161 0.069 Uiso 1 1 calc R U
H11K H 0.7400 0.2005 -0.0267 0.069 Uiso 1 1 calc R U
C115 C 0.7603(18) 0.1549(8) 0.0484(6) 0.070(4) Uani 1 1 d . .
H11L H 0.8377 0.1432 0.0763 0.084 Uiso 1 1 calc R U
H11M H 0.7168 0.1852 0.0763 0.084 Uiso 1 1 calc R U
C116 C 0.6557(18) 0.0882(8) 0.0088(7) 0.073(4) Uani 1 1 d . .
H11N H 0.6186 0.0647 0.0376 0.087 Uiso 1 1 calc R U
H11O H 0.5773 0.1006 -0.0178 0.087 Uiso 1 1 calc R U
C117 C 0.7093(19) 0.0371(8) -0.0335(7) 0.076(4) Uani 1 1 d . .
H11P H 0.7284 0.0558 -0.0679 0.115 Uiso 1 1 calc R U
H11Q H 0.6398 -0.0083 -0.0520 0.115 Uiso 1 1 calc R U
H11R H 0.7952 0.0297 -0.0087 0.115 Uiso 1 1 calc R U
C118 C 0.9602(13) 0.2999(6) -0.0080(5) 0.051(3) Uani 1 1 d . .
H11S H 1.0158 0.2683 -0.0263 0.061 Uiso 1 1 calc R U
H11T H 0.8783 0.2968 -0.0431 0.061 Uiso 1 1 calc R U
C119 C 1.0464(16) 0.3749(7) 0.0161(6) 0.064(3) Uani 1 1 d . .
H11U H 1.1264 0.3795 0.0526 0.076 Uiso 1 1 calc R U
H11V H 0.9897 0.4077 0.0313 0.076 Uiso 1 1 calc R U
C120 C 1.0995(16) 0.3952(9) -0.0378(7) 0.073(4) Uani 1 1 d . .
H12A H 1.1563 0.3621 -0.0522 0.087 Uiso 1 1 calc R U
H12B H 1.0183 0.3882 -0.0745 0.087 Uiso 1 1 calc R U
C121 C 1.1819(18) 0.4676(10) -0.0208(10) 0.092(5) Uani 1 1 d . .
H12C H 1.1208 0.5007 -0.0182 0.138 Uiso 1 1 calc R U
H12D H 1.2299 0.4721 -0.0535 0.138 Uiso 1 1 calc R U
H12E H 1.2506 0.4789 0.0207 0.138 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4900 2.4570 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6000 1.9330 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.1410 10.5110 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
C62 Ir1 C65 65.0(4) .
C62 Ir1 C61 38.9(3) .
C65 Ir1 C61 38.6(4) .
C62 Ir1 C64 63.3(4) .
C65 Ir1 C64 38.1(4) .
C61 Ir1 C64 63.2(3) .
C62 Ir1 C63 37.8(4) .
C65 Ir1 C63 63.4(4) .
C61 Ir1 C63 63.2(3) .
C64 Ir1 C63 36.9(5) .
C62 Ir1 Sn1 118.2(2) .
C65 Ir1 Sn1 111.7(3) .
C61 Ir1 Sn1 97.8(2) .
C64 Ir1 Sn1 148.8(3) .
C63 Ir1 Sn1 156.0(3) .
C62 Ir1 I1 96.8(3) .
C65 Ir1 I1 158.0(3) .
C61 Ir1 I1 131.3(2) .
C64 Ir1 I1 123.8(3) .
C63 Ir1 I1 94.7(3) .
Sn1 Ir1 I1 87.37(2) .
C62 Ir1 I2 152.2(2) .
C65 Ir1 I2 100.5(3) .
C61 Ir1 I2 137.8(2) .
C64 Ir1 I2 90.4(3) .
C63 Ir1 I2 115.0(3) .
Sn1 Ir1 I2 88.90(2) .
I1 Ir1 I2 90.42(3) .
N2 Sn1 N8 79.5(3) .
N2 Sn1 N4 79.0(3) .
N8 Sn1 N4 127.2(3) .
N2 Sn1 N6 127.5(3) .
N8 Sn1 N6 77.9(3) .
N4 Sn1 N6 78.3(3) .
N2 Sn1 Ir1 113.01(18) .
N8 Sn1 Ir1 118.65(19) .
N4 Sn1 Ir1 114.07(18) .
N6 Sn1 Ir1 119.45(18) .
C102 N1 C71 122.5(7) .
C78 N2 C71 107.5(7) .
C78 N2 Sn1 125.4(5) .
C71 N2 Sn1 124.2(6) .
C79 N3 C78 123.3(8) .
C79 N4 C86 108.3(7) .
C79 N4 Sn1 123.9(5) .
C86 N4 Sn1 123.0(6) .
C86 N5 C87 122.7(8) .
C94 N6 C87 108.7(7) .
C94 N6 Sn1 124.2(6) .
C87 N6 Sn1 123.1(6) .
C94 N7 C95 122.4(8) .
C95 N8 C102 108.7(7) .
C95 N8 Sn1 125.1(5) .
C102 N8 Sn1 123.4(5) .
C106 N9 C110 107.6(9) .
C106 N9 C118 111.8(9) .
C110 N9 C118 110.7(10) .
C106 N9 C114 111.9(10) .
C110 N9 C114 109.7(10) .
C118 N9 C114 105.1(8) .
C9 C1 C2 120(2) .
C9 C1 C5 118.5(17) .
C2 C1 C5 111(2) .
C12 C2 C1 122(2) .
C12 C2 C3 118(2) .
C1 C2 C3 109(2) .
C15 C3 C2 121(2) .
C15 C3 C4 121(2) .
C2 C3 C4 106.5(17) .
C18 C4 C5 118(2) .
C18 C4 C3 121.7(17) .
C5 C4 C3 106(2) .
C6 C5 C1 119.3(19) .
C6 C5 C4 121.2(18) .
C1 C5 C4 107.5(18) .
C5 C6 C7 120.8(17) .
C5 C6 C20 118.8(16) .
C7 C6 C20 108.7(16) .
C8 C7 C6 119.7(17) .
C8 C7 C22 119(2) .
C6 C7 C22 109.6(18) .
C9 C8 C7 118(2) .
C9 C8 C25 111.1(19) .
C7 C8 C25 119.4(17) .
C1 C9 C8 124(2) .
C1 C9 C10 120.1(17) .
C8 C9 C10 105.0(19) .
C11 C10 C26 125(3) .
C11 C10 C9 113(3) .
C26 C10 C9 110.0(17) .
C10 C11 C12 132(4) .
C10 C11 C29 117(3) .
C12 C11 C29 103(2) .
C2 C12 C11 114(2) .
C2 C12 C13 122(2) .
C11 C12 C13 111(3) .
C30 C13 C14 123(3) .
C30 C13 C12 108(3) .
C14 C13 C12 117(2) .
C15 C14 C33 116(3) .
C15 C14 C13 118(2) .
C33 C14 C13 114(3) .
C3 C15 C14 125(3) .
C3 C15 C16 119(2) .
C14 C15 C16 106(2) .
C17 C16 C34 120(2) .
C17 C16 C15 120.3(19) .
C34 C16 C15 106(2) .
C16 C17 C37 122(2) .
C16 C17 C18 122(2) .
C37 C17 C18 104(2) .
C4 C18 C19 124(2) .
C4 C18 C17 116(2) .
C19 C18 C17 108.8(19) .
C20 C19 C38 120(2) .
C20 C19 C18 120(2) .
C38 C19 C18 108.7(17) .
C19 C20 C21 121.5(19) .
C19 C20 C6 118.7(19) .
C21 C20 C6 106.4(16) .
C40 C21 C20 117(2) .
C40 C21 C22 127(2) .
C20 C21 C22 105.2(17) .
C23 C22 C7 124(2) .
C23 C22 C21 113(2) .
C7 C22 C21 110(2) .
C22 C23 C42 122(3) .
C22 C23 C24 115(2) .
C42 C23 C24 110(2) .
C25 C24 C23 125(2) .
C25 C24 C44 116(2) .
C23 C24 C44 108(2) .
C24 C25 C26 120.2(18) .
C24 C25 C8 117(2) .
C26 C25 C8 109.5(17) .
C27 C26 C25 122.4(17) .
C27 C26 C10 121.1(18) .
C25 C26 C10 104.3(17) .
C26 C27 C45 118.3(19) .
C26 C27 C28 119.5(19) .
C45 C27 C28 107.7(16) .
C29 C28 C47 121(2) .
C29 C28 C27 119.0(18) .
C47 C28 C27 109(2) .
C28 C29 C30 122(2) .
C28 C29 C11 118.5(19) .
C30 C29 C11 105(2) .
C13 C30 C29 113(3) .
C13 C30 C31 118(2) .
C29 C30 C31 117(3) .
C32 C31 C48 107(2) .
C32 C31 C30 121(3) .
C48 C31 C30 119(2) .
C33 C32 C31 118(3) .
C33 C32 C50 120(3) .
C31 C32 C50 111(2) .
C32 C33 C14 126(3) .
C32 C33 C34 118(3) .
C14 C33 C34 103(3) .
C35 C34 C33 123(3) .
C35 C34 C16 118(2) .
C33 C34 C16 108(3) .
C34 C35 C36 119(2) .
C34 C35 C51 119(2) .
C36 C35 C51 108(2) .
C37 C36 C35 121(2) .
C37 C36 C53 124(2) .
C35 C36 C53 103(2) .
C36 C37 C17 119(2) .
C36 C37 C38 118(2) .
C17 C37 C38 109.4(17) .
C19 C38 C39 120(2) .
C19 C38 C37 109(2) .
C39 C38 C37 117.1(19) .
C38 C39 C40 118(2) .
C38 C39 C54 121(2) .
C40 C39 C54 108(2) .
C21 C40 C39 123(2) .
C21 C40 C41 117(2) .
C39 C40 C41 108(2) .
C55 C41 C42 120(3) .
C55 C41 C40 113(3) .
C42 C41 C40 117(2) .
C41 C42 C23 123(3) .
C41 C42 C43 116(2) .
C23 C42 C43 109(3) .
C57 C43 C44 120(2) .
C57 C43 C42 119(3) .
C44 C43 C42 108(2) .
C45 C44 C43 121(2) .
C45 C44 C24 120.0(18) .
C43 C44 C24 105(2) .
C44 C45 C27 122.8(19) .
C44 C45 C46 122(2) .
C27 C45 C46 106(2) .
C58 C46 C47 123(2) .
C58 C46 C45 116(2) .
C47 C46 C45 109.1(19) .
C48 C47 C28 118(2) .
C48 C47 C46 121(2) .
C28 C47 C46 107.5(17) .
C47 C48 C31 122(2) .
C47 C48 C49 117(2) .
C31 C48 C49 110.2(18) .
C59 C49 C48 123.9(19) .
C59 C49 C50 115(2) .
C48 C49 C50 107.3(19) .
C51 C50 C49 118(2) .
C51 C50 C32 124.4(19) .
C49 C50 C32 104.7(18) .
C52 C51 C50 125(2) .
C52 C51 C35 109(2) .
C50 C51 C35 115(2) .
C51 C52 C53 113(3) .
C51 C52 C60 120(2) .
C53 C52 C60 116(3) .
C54 C53 C52 124(3) .
C54 C53 C36 118(3) .
C52 C53 C36 107(3) .
C53 C54 C39 121(3) .
C53 C54 C55 121(3) .
C39 C54 C55 106(2) .
C56 C55 C41 127(3) .
C56 C55 C54 116(2) .
C41 C55 C54 106(3) .
C55 C56 C60 123(3) .
C55 C56 C57 116(2) .
C60 C56 C57 108(2) .
C43 C57 C56 122(3) .
C43 C57 C58 115(3) .
C56 C57 C58 112(2) .
C46 C58 C57 125(2) .
C46 C58 C59 117(2) .
C57 C58 C59 100(2) .
C49 C59 C60 127(3) .
C49 C59 C58 117(2) .
C60 C59 C58 107(2) .
C56 C60 C52 121(3) .
C56 C60 C59 113(3) .
C52 C60 C59 114(2) .
C65 C61 C62 108.0(8) .
C65 C61 C66 125.7(9) .
C62 C61 C66 125.8(8) .
C65 C61 Ir1 70.5(5) .
C62 C61 Ir1 70.0(5) .
C66 C61 Ir1 131.2(6) .
C63 C62 C61 107.4(9) .
C63 C62 C67 125.9(10) .
C61 C62 C67 126.0(8) .
C63 C62 Ir1 74.0(6) .
C61 C62 Ir1 71.1(5) .
C67 C62 Ir1 127.7(6) .
C64 C63 C62 108.5(9) .
C64 C63 C68 126.6(10) .
C62 C63 C68 124.9(12) .
C64 C63 Ir1 71.3(6) .
C62 C63 Ir1 68.2(5) .
C68 C63 Ir1 127.7(7) .
C63 C64 C65 108.8(9) .
C63 C64 C69 126.3(11) .
C65 C64 C69 124.8(12) .
C63 C64 Ir1 71.9(5) .
C65 C64 Ir1 68.7(5) .
C69 C64 Ir1 127.9(8) .
C61 C65 C64 107.1(10) .
C61 C65 C70 126.6(9) .
C64 C65 C70 126.1(10) .
C61 C65 Ir1 71.0(5) .
C64 C65 Ir1 73.2(6) .
C70 C65 Ir1 125.8(7) .
N1 C71 N2 127.4(8) .
N1 C71 C72 122.3(8) .
N2 C71 C72 110.1(8) .
C73 C72 C77 121.5(8) .
C73 C72 C71 133.1(9) .
C77 C72 C71 105.3(7) .
C74 C73 C72 117.8(8) .
C73 C74 C75 122.3(8) .
C74 C75 C76 121.2(8) .
C75 C76 C77 117.0(8) .
C76 C77 C72 120.1(8) .
C76 C77 C78 132.2(8) .
C72 C77 C78 107.6(8) .
N3 C78 N2 126.5(8) .
N3 C78 C77 124.0(8) .
N2 C78 C77 109.4(7) .
N3 C79 N4 128.0(8) .
N3 C79 C80 123.7(8) .
N4 C79 C80 108.3(7) .
C85 C80 C81 121.5(9) .
C85 C80 C79 107.1(8) .
C81 C80 C79 131.4(9) .
C82 C81 C80 116.3(10) .
C83 C82 C81 121.6(10) .
C84 C83 C82 122.3(9) .
C83 C84 C85 117.5(9) .
C80 C85 C84 120.8(9) .
C80 C85 C86 107.7(8) .
C84 C85 C86 131.4(9) .
N5 C86 N4 128.2(9) .
N5 C86 C85 123.4(8) .
N4 C86 C85 108.4(8) .
N5 C87 N6 128.3(8) .
N5 C87 C88 123.8(8) .
N6 C87 C88 107.8(8) .
C93 C88 C89 121.0(9) .
C93 C88 C87 107.6(8) .
C89 C88 C87 131.3(10) .
C90 C89 C88 117.2(10) .
C89 C90 C91 121.5(9) .
C90 C91 C92 122.2(10) .
C91 C92 C93 115.8(10) .
C88 C93 C92 122.2(9) .
C88 C93 C94 106.8(8) .
C92 C93 C94 131.0(9) .
N7 C94 N6 128.3(8) .
N7 C94 C93 122.6(8) .
N6 C94 C93 109.0(8) .
N7 C95 N8 128.4(8) .
N7 C95 C96 122.9(8) .
N8 C95 C96 108.6(7) .
C97 C96 C101 121.4(9) .
C97 C96 C95 131.1(8) .
C101 C96 C95 107.4(8) .
C96 C97 C98 117.7(9) .
C99 C98 C97 119.2(10) .
C100 C99 C98 123.2(9) .
C99 C100 C101 117.1(9) .
C100 C101 C96 121.3(9) .
C100 C101 C102 132.2(8) .
C96 C101 C102 106.3(7) .
N1 C102 N8 128.8(8) .
N1 C102 C101 122.3(7) .
N8 C102 C101 108.8(7) .
C104 C103 C103 115.6(12) 2_656
C103 C104 C105 112.6(11) .
N9 C106 C107 115.5(10) .
C108 C107 C106 111.6(11) .
C109 C108 C107 113.9(12) .
C111 C110 N9 116.1(10) .
C110 C111 C112 111.9(11) .
C111 C112 C113 112.5(12) .
N9 C114 C115 115.6(9) .
C116 C115 C114 111.8(10) .
C117 C116 C115 114.6(14) .
C119 C118 N9 114.5(9) .
C118 C119 C120 110.0(11) .
C121 C120 C119 115.4(14) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C62 2.158(10) .
Ir1 C65 2.166(10) .
Ir1 C61 2.172(8) .
Ir1 C64 2.226(9) .
Ir1 C63 2.233(10) .
Ir1 Sn1 2.5829(6) .
Ir1 I1 2.6783(8) .
Ir1 I2 2.7025(9) .
Sn1 N2 2.171(7) .
Sn1 N8 2.176(7) .
Sn1 N4 2.183(7) .
Sn1 N6 2.219(7) .
N1 C102 1.306(11) .
N1 C71 1.339(12) .
N2 C78 1.383(12) .
N2 C71 1.383(10) .
N3 C79 1.317(12) .
N3 C78 1.341(12) .
N4 C79 1.376(12) .
N4 C86 1.401(11) .
N5 C86 1.315(13) .
N5 C87 1.317(13) .
N6 C94 1.358(12) .
N6 C87 1.386(11) .
N7 C94 1.311(12) .
N7 C95 1.318(11) .
N8 C95 1.380(11) .
N8 C102 1.390(10) .
N9 C106 1.522(16) .
N9 C110 1.524(15) .
N9 C118 1.525(14) .
N9 C114 1.541(16) .
C1 C9 1.36(3) .
C1 C2 1.42(3) .
C1 C5 1.43(3) .
C2 C12 1.35(3) .
C2 C3 1.45(3) .
C3 C15 1.33(3) .
C3 C4 1.52(3) .
C4 C18 1.33(3) .
C4 C5 1.48(3) .
C5 C6 1.36(2) .
C6 C7 1.41(3) .
C6 C20 1.54(3) .
C7 C8 1.40(3) .
C7 C22 1.44(3) .
C8 C9 1.36(2) .
C8 C25 1.47(3) .
C9 C10 1.51(3) .
C10 C11 1.23(3) .
C10 C26 1.46(3) .
C11 C12 1.43(4) .
C11 C29 1.61(4) .
C12 C13 1.48(3) .
C13 C30 1.36(3) .
C13 C14 1.44(3) .
C14 C15 1.37(3) .
C14 C33 1.44(4) .
C15 C16 1.49(3) .
C16 C17 1.33(3) .
C16 C34 1.49(3) .
C17 C37 1.45(3) .
C17 C18 1.56(3) .
C18 C19 1.45(3) .
C19 C20 1.34(3) .
C19 C38 1.40(3) .
C20 C21 1.49(3) .
C21 C40 1.34(3) .
C21 C22 1.51(3) .
C22 C23 1.37(3) .
C23 C42 1.41(3) .
C23 C24 1.43(4) .
C24 C25 1.38(3) .
C24 C44 1.54(3) .
C25 C26 1.43(3) .
C26 C27 1.35(2) .
C27 C45 1.44(3) .
C27 C28 1.48(3) .
C28 C29 1.38(3) .
C28 C47 1.42(3) .
C29 C30 1.42(3) .
C30 C31 1.46(3) .
C31 C32 1.38(3) .
C31 C48 1.43(3) .
C32 C33 1.32(3) .
C32 C50 1.49(3) .
C33 C34 1.48(4) .
C34 C35 1.41(3) .
C35 C36 1.45(3) .
C35 C51 1.50(3) .
C36 C37 1.35(3) .
C36 C53 1.53(4) .
C37 C38 1.51(3) .
C38 C39 1.42(3) .
C39 C40 1.43(3) .
C39 C54 1.52(3) .
C40 C41 1.47(3) .
C41 C55 1.38(3) .
C41 C42 1.41(3) .
C42 C43 1.49(4) .
C43 C57 1.40(3) .
C43 C44 1.47(3) .
C44 C45 1.29(3) .
C45 C46 1.50(3) .
C46 C58 1.30(3) .
C46 C47 1.43(3) .
C47 C48 1.40(3) .
C48 C49 1.44(3) .
C49 C59 1.34(3) .
C49 C50 1.45(3) .
C50 C51 1.39(3) .
C51 C52 1.29(3) .
C52 C53 1.41(3) .
C52 C60 1.43(3) .
C53 C54 1.29(3) .
C54 C55 1.54(4) .
C55 C56 1.33(3) .
C56 C60 1.39(3) .
C56 C57 1.42(4) .
C57 C58 1.52(3) .
C58 C59 1.59(3) .
C59 C60 1.43(3) .
C61 C65 1.433(14) .
C61 C62 1.441(13) .
C61 C66 1.495(12) .
C62 C63 1.426(14) .
C62 C67 1.516(15) .
C63 C64 1.410(17) .
C63 C68 1.515(14) .
C64 C65 1.434(14) .
C64 C69 1.500(15) .
C65 C70 1.506(17) .
C71 C72 1.442(12) .
C72 C73 1.392(11) .
C72 C77 1.416(12) .
C73 C74 1.367(13) .
C74 C75 1.393(14) .
C75 C76 1.405(12) .
C76 C77 1.412(12) .
C77 C78 1.427(11) .
C79 C80 1.469(12) .
C80 C85 1.379(13) .
C80 C81 1.402(15) .
C81 C82 1.400(13) .
C82 C83 1.377(16) .
C83 C84 1.356(15) .
C84 C85 1.413(12) .
C85 C86 1.443(14) .
C87 C88 1.463(13) .
C88 C93 1.365(14) .
C88 C89 1.416(12) .
C89 C90 1.371(15) .
C90 C91 1.383(17) .
C91 C92 1.398(14) .
C92 C93 1.403(14) .
C93 C94 1.465(12) .
C95 C96 1.467(12) .
C96 C97 1.381(13) .
C96 C101 1.399(12) .
C97 C98 1.412(15) .
C98 C99 1.396(15) .
C99 C100 1.372(15) .
C100 C101 1.384(12) .
C101 C102 1.470(12) .
C103 C104 1.500(15) .
C103 C103 1.51(2) 2_656
C104 C105 1.510(19) .
C106 C107 1.533(19) .
C107 C108 1.49(2) .
C108 C109 1.48(2) .
C110 C111 1.47(2) .
C111 C112 1.521(17) .
C112 C113 1.54(2) .
C114 C115 1.560(17) .
C115 C116 1.49(2) .
C116 C117 1.48(2) .
C118 C119 1.501(17) .
C119 C120 1.543(19) .
C120 C121 1.45(2) .
