#------------------------------------------------------------------------------
#$Date: 2019-11-23 04:45:16 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232156 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/70/4347075.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_4347075
loop_
_publ_author_name
'Maity, Ayan'
'Le, Linh Q.'
'Zhu, Zhuan'
'Bao, Jiming'
'Teets, Thomas S.'
_publ_section_title
;
 Steric and Electronic Influence of Aryl Isocyanides on the Properties of
 Iridium(III) Cyclometalates.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2299
_journal_page_last               2308
_journal_paper_doi               10.1021/acs.inorgchem.5b02691
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C44 H34 F6 Ir N4 P S2'
_chemical_formula_weight         1020.04
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_Hall           'P 32 2"'
_space_group_name_H-M_alt        'P 32 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   16.325(5)
_cell_length_b                   16.325(5)
_cell_length_c                   26.077(9)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.24
_cell_measurement_theta_min      2.50
_cell_volume                     6019(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            39006
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.691
_diffrn_reflns_theta_min         1.440
_exptl_absorpt_coefficient_mu    3.538
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_description       block
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.491(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         10196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0189
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0202P)²+1.5222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0430
_refine_ls_wR_factor_ref         0.0441
_reflns_Friedel_coverage         0.820
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                9865
_reflns_number_total             10196
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b02691_si_002.cif
_cod_data_source_block           4a
_cod_original_cell_volume        6019(4)
_cod_database_code               4347075
_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   0.619
_shelx_estimated_absorpt_t_max   0.719
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
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
_atom_site_refinement_flags_occupancy
Ir1 Ir -0.21193(2) 0.17327(2) -0.02649(2) 0.01223(4) Uani 1 1 d . . .
P1S P 0.37544(9) 0.37544(9) 0.0000 0.0223(3) Uani 1 2 d S T P
P2S P 0.0000 0.76650(9) -0.1667 0.0246(3) Uani 1 2 d S T P
S1 S -0.47487(7) 0.19661(7) -0.02351(4) 0.02017(19) Uani 1 1 d . . .
S2 S 0.06836(7) 0.29055(7) -0.10856(4) 0.0229(2) Uani 1 1 d . . .
N1 N -0.3300(2) 0.1790(2) -0.00266(12) 0.0147(6) Uani 1 1 d . . .
N2 N -0.0923(2) 0.1876(2) -0.06369(11) 0.0155(6) Uani 1 1 d . . .
N3 N -0.0789(2) 0.2478(2) 0.07150(11) 0.0179(7) Uani 1 1 d . . .
N4 N -0.3301(2) -0.0482(2) -0.01220(11) 0.0178(6) Uani 1 1 d . . .
C10 C -0.3870(3) 0.1724(3) -0.04054(14) 0.0165(7) Uani 1 1 d . . .
C11 C -0.3565(3) 0.2005(2) 0.04418(14) 0.0155(7) Uani 1 1 d . . .
C12 C -0.3173(3) 0.2042(3) 0.09188(14) 0.0195(8) Uani 1 1 d . . .
H12 H -0.2664 0.1920 0.0957 0.023 Uiso 1 1 calc R U .
C13 C -0.3550(3) 0.2264(3) 0.13413(15) 0.0229(8) Uani 1 1 d . . .
H13 H -0.3291 0.2296 0.1672 0.027 Uiso 1 1 calc R U .
C14 C -0.4296(3) 0.2440(3) 0.12916(14) 0.0223(8) Uani 1 1 d . . .
H14 H -0.4527 0.2603 0.1586 0.027 Uiso 1 1 calc R U .
C15 C -0.4706(3) 0.2381(3) 0.08171(15) 0.0210(8) Uani 1 1 d . . .
H15 H -0.5219 0.2496 0.0782 0.025 Uiso 1 1 calc R U .
C16 C -0.4343(3) 0.2148(3) 0.03954(14) 0.0176(7) Uani 1 1 d . . .
C21 C -0.2892(2) 0.1378(3) -0.09359(13) 0.0144(7) Uani 1 1 d . . .
C22 C -0.3709(3) 0.1463(3) -0.09086(14) 0.0160(7) Uani 1 1 d . . .
C23 C -0.4339(3) 0.1235(3) -0.13181(15) 0.0210(8) Uani 1 1 d . . .
H23 H -0.4878 0.1310 -0.1289 0.025 Uiso 1 1 calc R U .
C24 C -0.4161(3) 0.0897(3) -0.17658(15) 0.0216(9) Uani 1 1 d . . .
H24 H -0.4578 0.0741 -0.2050 0.026 Uiso 1 1 calc R U .
C25 C -0.3372(3) 0.0787(3) -0.18000(15) 0.0216(8) Uani 1 1 d . . .
H25 H -0.3261 0.0545 -0.2107 0.026 Uiso 1 1 calc R U .
C26 C -0.2739(3) 0.1028(3) -0.13914(14) 0.0177(8) Uani 1 1 d . . .
H26 H -0.2201 0.0952 -0.1424 0.021 Uiso 1 1 calc R U .
C30 C -0.0352(3) 0.2741(3) -0.08091(14) 0.0162(7) Uani 1 1 d . . .
C31 C -0.0570(3) 0.1266(3) -0.07371(15) 0.0189(8) Uani 1 1 d . . .
C32 C -0.1004(3) 0.0299(3) -0.06334(18) 0.0283(10) Uani 1 1 d . . .
H32 H -0.1597 -0.0019 -0.0462 0.034 Uiso 1 1 calc R U .
C33 C -0.0547(3) -0.0187(3) -0.07874(18) 0.0334(10) Uani 1 1 d . . .
H33 H -0.0844 -0.0849 -0.0729 0.040 Uiso 1 1 calc R U .
C34 C 0.0334(3) 0.0272(3) -0.10243(17) 0.0321(9) Uani 1 1 d . . .
H34 H 0.0632 -0.0078 -0.1119 0.039 Uiso 1 1 calc R U .
C35 C 0.0782(3) 0.1231(3) -0.11236(17) 0.0285(9) Uani 1 1 d . . .
H35 H 0.1386 0.1550 -0.1282 0.034 Uiso 1 1 calc R U .
C36 C 0.0310(3) 0.1717(3) -0.09816(15) 0.0209(8) Uani 1 1 d . . .
C41 C -0.1497(3) 0.3126(2) -0.05151(13) 0.0162(7) Uani 1 1 d . . .
C42 C -0.1847(3) 0.3753(3) -0.04910(14) 0.0193(8) Uani 1 1 d . . .
H42 H -0.2431 0.3566 -0.0324 0.023 Uiso 1 1 calc R U .
C43 C -0.1346(3) 0.4648(3) -0.07098(14) 0.0212(8) Uani 1 1 d . . .
H43 H -0.1602 0.5058 -0.0693 0.025 Uiso 1 1 calc R U .
C44 C -0.0485(3) 0.4959(3) -0.09521(14) 0.0236(7) Uani 1 1 d . . .
H44 H -0.0149 0.5577 -0.1094 0.028 Uiso 1 1 calc R U .
C45 C -0.0123(3) 0.4353(3) -0.09843(14) 0.0224(8) Uani 1 1 d . . .
H45 H 0.0463 0.4549 -0.1151 0.027 Uiso 1 1 calc R U .
C46 C -0.0632(3) 0.3445(3) -0.07674(14) 0.0176(8) Uani 1 1 d . . .
C50 C -0.1327(2) 0.2178(3) 0.03806(13) 0.0167(7) Uani 1 1 d . . .
C51 C -0.0023(3) 0.2816(3) 0.10598(14) 0.0204(8) Uani 1 1 d . . .
C52 C 0.0804(3) 0.2852(3) 0.08844(15) 0.0242(9) Uani 1 1 d . . .
C53 C 0.1563(3) 0.3192(3) 0.12189(17) 0.0297(10) Uani 1 1 d . . .
H53 H 0.2138 0.3235 0.1109 0.036 Uiso 1 1 calc R U .
C54 C 0.1495(3) 0.3471(3) 0.17093(16) 0.0321(10) Uani 1 1 d . . .
H54 H 0.2018 0.3692 0.1937 0.038 Uiso 1 1 calc R U .
C55 C 0.0670(3) 0.3429(3) 0.18714(16) 0.0280(9) Uani 1 1 d . . .
H55 H 0.0636 0.3624 0.2210 0.034 Uiso 1 1 calc R U .
C56 C -0.0115(3) 0.3110(3) 0.15514(15) 0.0233(9) Uani 1 1 d . . .
C57 C 0.0854(3) 0.2529(4) 0.03477(16) 0.0319(10) Uani 1 1 d . . .
H57A H 0.1466 0.2563 0.0298 0.048 Uiso 1 1 calc R U .
H57B H 0.0787 0.2939 0.0097 0.048 Uiso 1 1 calc R U .
H57C H 0.0343 0.1875 0.0300 0.048 Uiso 1 1 calc R U .
C58 C -0.1006(3) 0.3079(3) 0.17208(16) 0.0283(10) Uani 1 1 d . . .
H58A H -0.1210 0.3366 0.1457 0.042 Uiso 1 1 calc R U .
H58B H -0.0890 0.3430 0.2042 0.042 Uiso 1 1 calc R U .
H58C H -0.1501 0.2420 0.1774 0.042 Uiso 1 1 calc R U .
C60 C -0.2815(3) 0.0332(2) -0.01272(13) 0.0147(7) Uani 1 1 d . . .
C61 C -0.3937(3) -0.1457(3) -0.01789(14) 0.0173(7) Uani 1 1 d . . .
C62 C -0.4744(3) -0.1732(3) -0.04769(15) 0.0212(8) Uani 1 1 d . . .
C63 C -0.5364(3) -0.2696(3) -0.05225(16) 0.0260(9) Uani 1 1 d . . .
H63 H -0.5912 -0.2911 -0.0730 0.031 Uiso 1 1 calc R U .
C64 C -0.5204(3) -0.3349(3) -0.02754(18) 0.0298(10) Uani 1 1 d . . .
H64 H -0.5647 -0.4006 -0.0306 0.036 Uiso 1 1 calc R U .
C65 C -0.4393(3) -0.3044(3) 0.00185(16) 0.0264(9) Uani 1 1 d . . .
H65 H -0.4289 -0.3499 0.0188 0.032 Uiso 1 1 calc R U .
C66 C -0.3731(3) -0.2092(3) 0.00703(14) 0.0192(8) Uani 1 1 d . . .
C67 C -0.4946(3) -0.1012(3) -0.07172(19) 0.0332(11) Uani 1 1 d . . .
H67A H -0.5550 -0.1338 -0.0901 0.050 Uiso 1 1 calc R U .
H67B H -0.4439 -0.0620 -0.0959 0.050 Uiso 1 1 calc R U .
H67C H -0.4980 -0.0610 -0.0449 0.050 Uiso 1 1 calc R U .
C68 C -0.2855(3) -0.1751(3) 0.03824(18) 0.0303(10) Uani 1 1 d . . .
H68A H -0.2803 -0.2294 0.0500 0.045 Uiso 1 1 calc R U .
H68B H -0.2883 -0.1399 0.0680 0.045 Uiso 1 1 calc R U .
H68C H -0.2302 -0.1336 0.0173 0.045 Uiso 1 1 calc R U .
F1S F 0.3188(2) 0.4307(2) 0.00570(14) 0.0542(8) Uani 1 1 d . . .
F2S F 0.4417(2) 0.44805(19) -0.04268(10) 0.0426(7) Uani 1 1 d . . .
F3S F 0.3010(2) 0.30981(19) -0.04243(10) 0.0405(7) Uani 1 1 d . . .
F4S F 0.0322(2) 0.7825(3) -0.10900(12) 0.0773(13) Uani 1 1 d . . .
F5S F 0.0768(2) 0.87330(19) -0.17916(12) 0.0410(7) Uani 1 1 d . . .
F6S F 0.0766(2) 0.7357(2) -0.17937(16) 0.0691(11) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C60 Ir1 C50 98.94(14) . .
C60 Ir1 C21 85.08(14) . .
C50 Ir1 C21 175.95(15) . .
C60 Ir1 N1 89.36(14) . .
C50 Ir1 N1 100.16(13) . .
C21 Ir1 N1 79.32(14) . .
C60 Ir1 C41 171.37(13) . .
C50 Ir1 C41 89.63(14) . .
C21 Ir1 C41 86.35(14) . .
N1 Ir1 C41 90.06(14) . .
C60 Ir1 N2 100.08(13) . .
C50 Ir1 N2 87.27(13) . .
C21 Ir1 N2 92.52(13) . .
N1 Ir1 N2 167.00(12) . .
C41 Ir1 N2 79.25(14) . .
F1S P1S F1S 179.2(2) 4 .
F1S P1S F2S 89.77(16) 4 .
F1S P1S F2S 90.79(17) . .
F1S P1S F2S 90.79(17) 4 4
F1S P1S F2S 89.77(16) . 4
F2S P1S F2S 89.2(2) . 4
F1S P1S F3S 90.47(17) 4 .
F1S P1S F3S 88.96(16) . .
F2S P1S F3S 91.20(14) . .
F2S P1S F3S 178.69(16) 4 .
F1S P1S F3S 88.96(16) 4 4
F1S P1S F3S 90.47(17) . 4
F2S P1S F3S 178.69(16) . 4
F2S P1S F3S 91.20(14) 4 4
F3S P1S F3S 88.5(2) . 4
F4S P2S F4S 179.8(4) 6_554 .
F4S P2S F5S 90.2(2) 6_554 .
F4S P2S F5S 89.96(19) . .
F4S P2S F5S 89.96(19) 6_554 6_554
F4S P2S F5S 90.1(2) . 6_554
F5S P2S F5S 90.9(2) . 6_554
F4S P2S F6S 90.1(2) 6_554 6_554
F4S P2S F6S 89.8(2) . 6_554
F5S P2S F6S 179.6(2) . 6_554
F5S P2S F6S 89.42(14) 6_554 6_554
F4S P2S F6S 89.8(2) 6_554 .
F4S P2S F6S 90.1(2) . .
F5S P2S F6S 89.42(14) . .
F5S P2S F6S 179.6(2) 6_554 .
F6S P2S F6S 90.3(2) 6_554 .
C10 S1 C16 89.63(18) . .
C30 S2 C36 89.54(19) . .
C10 N1 C11 112.3(3) . .
C10 N1 Ir1 113.9(2) . .
C11 N1 Ir1 133.2(2) . .
C30 N2 C31 111.9(3) . .
C30 N2 Ir1 113.5(2) . .
C31 N2 Ir1 134.5(2) . .
C50 N3 C51 169.3(4) . .
C60 N4 C61 172.4(4) . .
N1 C10 C22 118.5(3) . .
N1 C10 S1 114.9(3) . .
C22 C10 S1 126.6(3) . .
C12 C11 N1 126.9(3) . .
C12 C11 C16 120.4(3) . .
N1 C11 C16 112.6(3) . .
C11 C12 C13 117.7(4) . .
C14 C13 C12 121.8(4) . .
C15 C14 C13 120.8(4) . .
C14 C15 C16 117.9(4) . .
C15 C16 C11 121.4(4) . .
C15 C16 S1 128.0(3) . .
C11 C16 S1 110.5(3) . .
C26 C21 C22 117.1(3) . .
C26 C21 Ir1 128.9(3) . .
C22 C21 Ir1 113.9(3) . .
C23 C22 C21 122.8(3) . .
C23 C22 C10 123.7(3) . .
C21 C22 C10 113.3(3) . .
C24 C23 C22 118.6(3) . .
C23 C24 C25 119.9(3) . .
C24 C25 C26 121.2(4) . .
C21 C26 C25 120.4(4) . .
N2 C30 C46 119.4(3) . .
N2 C30 S2 114.9(3) . .
C46 C30 S2 125.7(3) . .
C32 C31 C36 119.5(4) . .
C32 C31 N2 127.5(3) . .
C36 C31 N2 113.0(3) . .
C33 C32 C31 118.3(4) . .
C34 C33 C32 121.7(4) . .
C35 C34 C33 120.8(4) . .
C34 C35 C36 117.5(4) . .
C31 C36 C35 122.2(4) . .
C31 C36 S2 110.7(3) . .
C35 C36 S2 127.2(3) . .
C42 C41 C46 116.9(3) . .
C42 C41 Ir1 129.1(3) . .
C46 C41 Ir1 113.8(3) . .
C43 C42 C41 120.6(4) . .
C44 C43 C42 121.9(4) . .
C43 C44 C45 118.9(4) . .
C44 C45 C46 119.3(4) . .
C41 C46 C45 122.4(4) . .
C41 C46 C30 113.8(3) . .
C45 C46 C30 123.7(4) . .
N3 C50 Ir1 172.5(3) . .
C52 C51 C56 123.4(4) . .
C52 C51 N3 117.2(3) . .
C56 C51 N3 119.4(4) . .
C53 C52 C51 117.6(4) . .
C53 C52 C57 121.9(4) . .
C51 C52 C57 120.5(4) . .
C54 C53 C52 120.8(4) . .
C53 C54 C55 120.3(4) . .
C54 C55 C56 121.8(4) . .
C55 C56 C51 116.1(4) . .
C55 C56 C58 122.1(4) . .
C51 C56 C58 121.8(4) . .
N4 C60 Ir1 168.3(3) . .
C62 C61 C66 123.9(4) . .
C62 C61 N4 117.8(3) . .
C66 C61 N4 118.3(3) . .
C63 C62 C61 116.6(4) . .
C63 C62 C67 122.0(4) . .
C61 C62 C67 121.4(4) . .
C64 C63 C62 121.7(4) . .
C63 C64 C65 119.7(4) . .
C66 C65 C64 121.6(4) . .
C65 C66 C61 116.3(4) . .
C65 C66 C68 122.4(4) . .
C61 C66 C68 121.2(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C60 2.013(4) .
Ir1 C50 2.023(3) .
Ir1 C21 2.064(3) .
Ir1 N1 2.072(3) .
Ir1 C41 2.079(4) .
Ir1 N2 2.086(3) .
P1S F1S 1.588(3) 4
P1S F1S 1.588(3) .
P1S F2S 1.591(3) .
P1S F2S 1.591(3) 4
P1S F3S 1.596(3) .
P1S F3S 1.596(3) 4
P2S F4S 1.571(3) 6_554
P2S F4S 1.571(3) .
P2S F5S 1.591(3) .
P2S F5S 1.591(3) 6_554
P2S F6S 1.599(3) 6_554
P2S F6S 1.599(3) .
S1 C10 1.725(4) .
S1 C16 1.741(4) .
S2 C30 1.730(4) .
S2 C36 1.740(4) .
N1 C10 1.324(5) .
N1 C11 1.398(5) .
N2 C30 1.323(5) .
N2 C31 1.404(5) .
N3 C50 1.159(4) .
N3 C51 1.409(4) .
N4 C60 1.157(5) .
N4 C61 1.408(5) .
C10 C22 1.444(5) .
C11 C12 1.387(5) .
C11 C16 1.407(5) .
C12 C13 1.396(5) .
C13 C14 1.389(6) .
C14 C15 1.387(6) .
C15 C16 1.390(5) .
C21 C26 1.394(5) .
C21 C22 1.411(5) .
C22 C23 1.397(5) .
C23 C24 1.382(5) .
C24 C25 1.390(6) .
C25 C26 1.397(5) .
C30 C46 1.438(5) .
C31 C32 1.395(5) .
C31 C36 1.398(6) .
C32 C33 1.394(6) .
C33 C34 1.390(6) .
C34 C35 1.382(6) .
C35 C36 1.402(6) .
C41 C42 1.400(5) .
C41 C46 1.401(5) .
C42 C43 1.391(5) .
C43 C44 1.385(6) .
C44 C45 1.386(6) .
C45 C46 1.405(5) .
C51 C52 1.399(6) .
C51 C56 1.403(5) .
C52 C53 1.384(6) .
C52 C57 1.513(6) .
C53 C54 1.380(6) .
C54 C55 1.381(6) .
C55 C56 1.394(6) .
C56 C58 1.496(6) .
C61 C62 1.396(5) .
C61 C66 1.400(5) .
C62 C63 1.387(6) .
C62 C67 1.506(6) .
C63 C64 1.378(6) .
C64 C65 1.389(6) .
C65 C66 1.387(5) .
C66 C68 1.490(6) .
