#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/37/4073778.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_4073778
loop_
_publ_author_name
'Sau, Yiu-Keung'
'Chan, Ka-Wang'
'Zhang, Qian-Feng'
'Williams, Ian D.'
'Leung, Wa-Hung'
_publ_section_title
;
 Alkyl and Aryl Compounds of Rhodium(III) and Iridium(III) Supported by
 4,4‘-Di-tert-butyl-2,2‘-bipyridyl
;
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              6338
_journal_paper_doi               10.1021/om7006216
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C45.5 H55 N2 Rh'
_chemical_formula_weight         732.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.9000(10)
_cell_angle_beta                 106.1910(10)
_cell_angle_gamma                91.3230(10)
_cell_formula_units_Z            2
_cell_length_a                   11.9859(9)
_cell_length_b                   13.7168(10)
_cell_length_c                   13.8715(10)
_cell_measurement_reflns_used    3490
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.56
_cell_measurement_theta_min      2.31
_cell_volume                     1942.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13661
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.472
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             774
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         6650
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0558P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                5815
_reflns_number_total             6650
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7006216-file003.cif
_cod_data_source_block           kevin51
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C45.50 H55 N2 Rh'
_cod_database_code               4073778
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.374784(19) 0.769808(19) 0.276385(19) 0.01621(9) Uani 1 1 d . B .
N1 N 0.5387(2) 0.8317(2) 0.2712(2) 0.0188(5) Uani 1 1 d . . .
N2 N 0.5106(2) 0.7182(2) 0.3768(2) 0.0199(6) Uani 1 1 d . . .
C1 C 0.5506(3) 0.8936(3) 0.2210(3) 0.0217(7) Uani 1 1 d . . .
H1A H 0.4828 0.9193 0.1918 0.026 Uiso 1 1 calc R . .
C2 C 0.6542(3) 0.9221(3) 0.2093(3) 0.0265(7) Uani 1 1 d . . .
H2A H 0.6568 0.9658 0.1722 0.032 Uiso 1 1 calc R . .
C3 C 0.7559(3) 0.8870(3) 0.2517(3) 0.0277(7) Uani 1 1 d . A .
C4 C 0.7448(3) 0.8246(3) 0.3048(3) 0.0228(7) Uani 1 1 d . . .
H4A H 0.8120 0.7989 0.3352 0.027 Uiso 1 1 calc R . .
C5 C 0.6373(3) 0.7982(2) 0.3148(2) 0.0173(6) Uani 1 1 d . . .
C6 C 0.6204(3) 0.7352(2) 0.3746(2) 0.0182(6) Uani 1 1 d . . .
C7 C 0.7136(3) 0.7007(3) 0.4311(3) 0.0229(7) Uani 1 1 d . . .
H7A H 0.7898 0.7121 0.4260 0.027 Uiso 1 1 calc R . .
C8 C 0.6969(3) 0.6505(3) 0.4942(3) 0.0251(7) Uani 1 1 d . . .
C9 C 0.5837(3) 0.6386(3) 0.4998(3) 0.0295(8) Uani 1 1 d . . .
H9A H 0.5678 0.6071 0.5445 0.035 Uiso 1 1 calc R . .
C10 C 0.4943(3) 0.6727(3) 0.4404(3) 0.0268(7) Uani 1 1 d . . .
H10A H 0.4176 0.6632 0.4451 0.032 Uiso 1 1 calc R . .
C11 C 0.8717(3) 0.9142(3) 0.2370(4) 0.0504(12) Uani 1 1 d . . .
C12 C 0.9646(10) 0.8593(10) 0.2692(11) 0.035(2) Uiso 0.35 1 d P A 1
C13 C 0.8357(11) 0.8624(10) 0.0911(10) 0.047(3) Uiso 0.35 1 d P A 1
C14 C 0.9014(11) 1.0326(10) 0.2802(12) 0.043(3) Uiso 0.35 1 d P A 1
C12' C 0.9707(9) 0.9890(9) 0.3855(9) 0.039(2) Uiso 0.40 1 d P A 2
C13' C 0.9344(10) 0.8246(9) 0.2020(11) 0.037(2) Uiso 0.40 1 d P A 2
C14' C 0.8840(8) 1.0155(8) 0.2227(11) 0.022(2) Uiso 0.40 1 d P A 2
C12" C 0.9768(16) 0.9401(18) 0.3431(17) 0.049(5) Uiso 0.25 1 d P A 3
C13" C 0.8965(14) 0.8033(12) 0.1456(15) 0.034(3) Uiso 0.25 1 d P A 3
C14" C 0.8670(14) 0.9868(14) 0.1799(15) 0.028(4) Uiso 0.25 1 d P A 3
C15 C 0.7978(3) 0.6080(3) 0.5520(3) 0.0320(8) Uani 1 1 d . . .
C16 C 0.9136(3) 0.6876(4) 0.6019(3) 0.0443(10) Uani 1 1 d . . .
H16A H 0.9067 0.7583 0.6604 0.066 Uiso 1 1 calc R . .
H16B H 0.9311 0.6983 0.5419 0.066 Uiso 1 1 calc R . .
H16C H 0.9774 0.6572 0.6354 0.066 Uiso 1 1 calc R . .
C17 C 0.7739(4) 0.5924(4) 0.6468(4) 0.0567(13) Uani 1 1 d . . .
H17A H 0.7644 0.6629 0.7038 0.085 Uiso 1 1 calc R . .
H17B H 0.8402 0.5655 0.6818 0.085 Uiso 1 1 calc R . .
H17C H 0.7017 0.5389 0.6158 0.085 Uiso 1 1 calc R . .
C18 C 0.8124(4) 0.4989(4) 0.4611(4) 0.0541(12) Uani 1 1 d . . .
H18A H 0.7393 0.4460 0.4278 0.081 Uiso 1 1 calc R . .
H18B H 0.8772 0.4700 0.4954 0.081 Uiso 1 1 calc R . .
H18C H 0.8300 0.5110 0.4019 0.081 Uiso 1 1 calc R . .
C21 C 0.3632(3) 0.6335(3) 0.1330(3) 0.0250(7) Uani 1 1 d D . .
C22 C 0.3500(4) 0.5258(4) 0.1110(5) 0.0287(11) Uani 0.80 1 d P B 1
C23 C 0.3458(4) 0.4427(5) 0.0051(5) 0.0347(12) Uani 0.80 1 d P B 1
C24 C 0.3544(3) 0.4710(3) -0.0739(4) 0.0435(10) Uani 1 1 d D . .
C25 C 0.3667(4) 0.5740(4) -0.0621(3) 0.0308(10) Uani 0.80 1 d P B 1
C26 C 0.3728(3) 0.6546(4) 0.0436(3) 0.0235(9) Uani 0.80 1 d P B 1
C27 C 0.3429(4) 0.4905(4) 0.1984(4) 0.0348(11) Uani 0.80 1 d P B 1
C28 C 0.3742(5) 0.6024(4) -0.1528(4) 0.0431(12) Uani 0.80 1 d P B 1
C22' C 0.368(2) 0.5831(16) 0.0221(13) 0.053(6) Uiso 0.20 1 d PD B 2
C24' C 0.344(3) 0.3959(18) -0.0289(18) 0.049(8) Uiso 0.20 1 d PD B 2
C25' C 0.3383(14) 0.4206(12) 0.0768(12) 0.025(4) Uiso 0.20 1 d PD B 2
C26' C 0.3510(15) 0.5337(11) 0.1548(14) 0.008(4) Uiso 0.20 1 d PD B 2
C27' C 0.4004(18) 0.6904(17) 0.0062(17) 0.040(5) Uiso 0.20 1 d P B 2
C28' C 0.3198(17) 0.3258(16) 0.1014(16) 0.040(4) Uiso 0.20 1 d P B 2
C31 C 0.2684(2) 0.8444(3) 0.1999(3) 0.0197(6) Uani 1 1 d . . .
C32 C 0.2815(3) 0.9593(3) 0.2622(3) 0.0269(7) Uani 1 1 d . B .
C33 C 0.2182(3) 1.0185(3) 0.2132(3) 0.0356(8) Uani 1 1 d . . .
H33A H 0.2277 1.0960 0.2564 0.043 Uiso 1 1 calc R B .
C34 C 0.1427(3) 0.9690(3) 0.1050(3) 0.0355(9) Uani 1 1 d . B .
H34A H 0.1013 1.0119 0.0734 0.043 Uiso 1 1 calc R . .
C35 C 0.1264(3) 0.8565(3) 0.0414(3) 0.0312(8) Uani 1 1 d . . .
C36 C 0.1872(3) 0.7963(3) 0.0912(3) 0.0236(7) Uani 1 1 d . B .
H36A H 0.1726 0.7184 0.0490 0.028 Uiso 1 1 calc R . .
C37 C 0.3612(3) 1.0194(3) 0.3823(3) 0.0398(9) Uani 1 1 d . . .
H37A H 0.3994 0.9668 0.4050 0.060 Uiso 1 1 calc R B .
H37B H 0.3149 1.0571 0.4317 0.060 Uiso 1 1 calc R . .
H37C H 0.4214 1.0735 0.3888 0.060 Uiso 1 1 calc R . .
C38 C 0.0438(4) 0.7992(4) -0.0787(3) 0.0491(11) Uani 1 1 d . B .
H38A H 0.0082 0.8538 -0.0995 0.074 Uiso 1 1 calc R . .
H38B H -0.0183 0.7469 -0.0850 0.074 Uiso 1 1 calc R . .
H38C H 0.0879 0.7597 -0.1298 0.074 Uiso 1 1 calc R . .
C41 C 0.2301(3) 0.7167(3) 0.2981(3) 0.0207(7) Uani 1 1 d . . .
C42 C 0.2198(3) 0.7611(3) 0.4074(3) 0.0271(7) Uani 1 1 d . B .
C43 C 0.1225(3) 0.7204(3) 0.4245(3) 0.0344(8) Uani 1 1 d . . .
H43A H 0.1165 0.7502 0.4985 0.041 Uiso 1 1 calc R B .
C44 C 0.0362(3) 0.6380(3) 0.3361(3) 0.0304(8) Uani 1 1 d . B .
H44A H -0.0285 0.6110 0.3496 0.036 Uiso 1 1 calc R . .
C45 C 0.0422(3) 0.5942(3) 0.2281(3) 0.0291(8) Uani 1 1 d . . .
C46 C 0.1377(3) 0.6360(3) 0.2121(3) 0.0256(7) Uani 1 1 d . B .
H46A H 0.1403 0.6075 0.1370 0.031 Uiso 1 1 calc R . .
C47 C 0.3087(3) 0.8554(3) 0.5085(3) 0.0408(9) Uani 1 1 d . . .
H47A H 0.2857 0.8739 0.5761 0.061 Uiso 1 1 calc R B .
H47B H 0.3112 0.9196 0.4948 0.061 Uiso 1 1 calc R . .
H47C H 0.3868 0.8338 0.5200 0.061 Uiso 1 1 calc R . .
C48 C -0.0509(3) 0.5035(3) 0.1293(3) 0.0459(10) Uani 1 1 d . B .
H48A H -0.1118 0.4840 0.1556 0.069 Uiso 1 1 calc R . .
H48B H -0.0150 0.4389 0.0949 0.069 Uiso 1 1 calc R . .
H48C H -0.0866 0.5284 0.0731 0.069 Uiso 1 1 calc R . .
C1S C 0.4076(5) 0.9976(7) 0.0354(6) 0.0726(18) Uani 1 1 d . . .
H1SA H 0.3416 0.9949 0.0600 0.087 Uiso 1 1 calc R . .
C2S C 0.4908(7) 1.0893(6) 0.0948(6) 0.088(2) Uani 1 1 d . . .
C3S C 0.5853(5) 1.0899(5) 0.0571(6) 0.0785(18) Uani 1 1 d . . .
H3SA H 0.6460 1.1524 0.0965 0.094 Uiso 1 1 calc R . .
C4S C 0.4803(12) 1.1881(11) 0.2090(12) 0.098(4) Uiso 0.50 1 d P . .
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'
Rh Rh -1.1178 0.9187 '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
C41 Rh1 C31 85.92(12) .
C41 Rh1 C21 95.81(13) .
C31 Rh1 C21 95.74(12) .
C41 Rh1 N1 174.14(10) .
C31 Rh1 N1 97.95(10) .
C21 Rh1 N1 88.20(11) .
C41 Rh1 N2 100.74(10) .
C31 Rh1 N2 169.54(11) .
C21 Rh1 N2 91.63(11) .
N1 Rh1 N2 74.82(9) .
C1 N1 C5 116.9(3) .
C1 N1 Rh1 125.58(19) .
C5 N1 Rh1 117.26(19) .
C10 N2 C6 117.7(2) .
C10 N2 Rh1 125.9(2) .
C6 N2 Rh1 116.40(18) .
N1 C1 C2 124.0(3) .
C1 C2 C3 120.0(3) .
C4 C3 C2 116.4(3) .
C4 C3 C11 122.2(3) .
C2 C3 C11 121.4(3) .
C3 C4 C5 121.3(3) .
N1 C5 C4 121.3(3) .
N1 C5 C6 114.6(3) .
C4 C5 C6 124.1(3) .
N2 C6 C7 121.6(3) .
N2 C6 C5 116.0(2) .
C7 C6 C5 122.4(3) .
C8 C7 C6 121.1(3) .
C7 C8 C9 116.3(3) .
C7 C8 C15 121.2(3) .
C9 C8 C15 122.5(3) .
C10 C9 C8 120.0(3) .
N2 C10 C9 123.2(3) .
C13' C11 C12 32.5(5) .
C13' C11 C14 134.1(7) .
C12 C11 C14 116.8(8) .
C13' C11 C14' 126.6(6) .
C12 C11 C14' 127.2(6) .
C14 C11 C14' 27.0(5) .
C13' C11 C14" 116.3(8) .
C12 C11 C14" 130.0(8) .
C14 C11 C14" 47.0(8) .
C14' C11 C14" 20.0(6) .
C13' C11 C3 115.0(5) .
C12 C11 C3 115.5(5) .
C14 C11 C3 110.0(6) .
C14' C11 C3 114.9(4) .
C14" C11 C3 114.3(6) .
C13' C11 C12" 75.4(9) .
C12 C11 C12" 43.4(8) .
C14 C11 C12" 80.7(10) .
C14' C11 C12" 102.7(9) .
C14" C11 C12" 118.9(10) .
C3 C11 C12" 111.4(8) .
C13' C11 C13" 26.3(5) .
C12 C11 C13" 58.8(7) .
C14 C11 C13" 138.6(8) .
C14' C11 C13" 117.8(8) .
C14" C11 C13" 101.1(9) .
C3 C11 C13" 107.5(6) .
C12" C11 C13" 101.6(10) .
C13' C11 C13 74.6(7) .
C12 C11 C13 105.9(7) .
C14 C11 C13 103.7(7) .
C14' C11 C13 76.8(7) .
C14" C11 C13 56.9(8) .
C3 C11 C13 103.2(5) .
C12" C11 C13 141.3(9) .
C13" C11 C13 50.1(7) .
C13' C11 C12' 96.6(7) .
C12 C11 C12' 64.4(6) .
C14 C11 C12' 65.1(7) .
C14' C11 C12' 90.6(6) .
C14" C11 C12' 109.8(8) .
C3 C11 C12' 102.1(4) .
C12" C11 C12' 21.1(8) .
C13" C11 C12' 122.7(7) .
C13 C11 C12' 154.6(6) .
C17 C15 C16 108.1(3) .
C17 C15 C8 111.8(3) .
C16 C15 C8 111.0(3) .
C17 C15 C18 110.7(3) .
C16 C15 C18 107.7(3) .
C8 C15 C18 107.5(3) .
C22 C21 C22' 80.0(9) .
C22 C21 C26 116.5(4) .
C22' C21 C26 36.5(8) .
C22 C21 C26' 21.5(5) .
C22' C21 C26' 101.3(11) .
C26 C21 C26' 137.9(7) .
C22 C21 Rh1 129.4(3) .
C22' C21 Rh1 150.5(9) .
C26 C21 Rh1 114.1(3) .
C26' C21 Rh1 108.0(6) .
C21 C22 C23 120.5(5) .
C21 C22 C27 122.8(4) .
C23 C22 C27 116.8(4) .
C24 C23 C22 118.5(5) .
C23 C24 C25 126.3(4) .
C23 C24 C24' 24.8(8) .
C25 C24 C24' 151.0(10) .
C23 C24 C22' 80.6(9) .
C25 C24 C22' 45.7(8) .
C24' C24 C22' 105.3(13) .
C24 C25 C26 114.1(4) .
C24 C25 C28 124.8(4) .
C26 C25 C28 121.1(4) .
C25 C26 C21 124.2(4) .
C21 C22' C24 140.2(17) .
C21 C22' C27' 101.1(13) .
C24 C22' C27' 118.7(13) .
C25' C24' C24 127.5(18) .
C24' C25' C26' 117.6(16) .
C24' C25' C28' 117.4(14) .
C26' C25' C28' 125.0(14) .
C25' C26' C21 127.5(13) .
C36 C31 C32 116.4(3) .
C36 C31 Rh1 127.7(2) .
C32 C31 Rh1 115.9(2) .
C33 C32 C31 120.0(3) .
C33 C32 C37 118.9(3) .
C31 C32 C37 121.1(3) .
C34 C33 C32 122.0(3) .
C33 C34 C35 119.9(3) .
C34 C35 C36 118.3(3) .
C34 C35 C38 121.2(3) .
C36 C35 C38 120.5(3) .
C35 C36 C31 123.3(3) .
C46 C41 C42 115.9(3) .
C46 C41 Rh1 124.6(2) .
C42 C41 Rh1 119.5(2) .
C43 C42 C41 120.0(3) .
C43 C42 C47 117.8(3) .
C41 C42 C47 122.2(3) .
C44 C43 C42 121.0(3) .
C43 C44 C45 120.7(3) .
C44 C45 C46 117.8(3) .
C44 C45 C48 122.0(3) .
C46 C45 C48 120.3(3) .
C45 C46 C41 124.7(3) .
C3S C1S C2S 122.6(5) 2_675
C1S C2S C3S 117.0(6) .
C1S C2S C4S 119.8(8) .
C3S C2S C4S 123.1(9) .
C1S C3S C2S 120.4(6) 2_675
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 C41 2.013(3) .
Rh1 C31 2.013(3) .
Rh1 C21 2.014(3) .
Rh1 N1 2.155(2) .
Rh1 N2 2.177(2) .
N1 C1 1.338(4) .
N1 C5 1.358(4) .
N2 C10 1.333(4) .
N2 C6 1.342(4) .
C1 C2 1.366(4) .
C2 C3 1.392(4) .
C3 C4 1.376(4) .
C3 C11 1.519(5) .
C4 C5 1.390(4) .
C5 C6 1.479(4) .
C6 C7 1.395(4) .
C7 C8 1.379(4) .
C8 C9 1.390(5) .
C8 C15 1.531(4) .
C9 C10 1.384(4) .
C11 C13' 1.427(11) .
C11 C12 1.436(11) .
C11 C14 1.460(12) .
C11 C14' 1.496(10) .
C11 C14" 1.514(15) .
C11 C12" 1.539(19) .
C11 C13" 1.598(16) .
C11 C13 1.740(13) .
C11 C12' 1.855(12) .
C15 C17 1.519(5) .
C15 C16 1.527(5) .
C15 C18 1.532(6) .
C21 C22 1.366(5) .
C21 C22' 1.406(15) .
C21 C26 1.424(5) .
C21 C26' 1.537(14) .
C22 C23 1.397(8) .
C22 C27 1.511(7) .
C23 C24 1.340(6) .
C24 C25 1.349(6) .
C24 C24' 1.437(16) .
C24 C22' 1.497(15) .
C25 C26 1.378(6) .
C25 C28 1.495(6) .
C22' C27' 1.63(3) .
C24' C25' 1.374(17) .
C25' C26' 1.426(15) .
C25' C28' 1.51(2) .
C31 C36 1.392(4) .
C31 C32 1.406(4) .
C32 C33 1.386(5) .
C32 C37 1.499(5) .
C33 C34 1.363(5) .
C34 C35 1.378(5) .
C35 C36 1.391(4) .
C35 C38 1.508(5) .
C41 C46 1.389(4) .
C41 C42 1.410(4) .
C42 C43 1.403(5) .
C42 C47 1.515(5) .
C43 C44 1.371(5) .
C44 C45 1.373(5) .
C45 C46 1.382(5) .
C45 C48 1.505(5) .
C1S C3S 1.347(9) 2_675
C1S C2S 1.354(9) .
C2S C3S 1.375(8) .
C2S C4S 1.614(15) .
C3S C1S 1.347(9) 2_675
