#------------------------------------------------------------------------------
#$Date: 2018-09-09 15:25:11 +0300 (Sun, 09 Sep 2018) $
#$Revision: 210634 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/39/7113907.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_7113907
loop_
_publ_author_name
'Himes, Richard A.'
'Fanwick, Phillip E.'
'Rothwell, Ian P.'
_publ_section_title
;
 Novel, stereoselective tricyclization of a dienyne by titanium aryloxide
 centers
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   1
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              18
_journal_page_last               19
_journal_paper_doi               10.1039/b209889j
_journal_year                    2003
_chemical_formula_sum            'C48 H44 O2 Ti'
_chemical_formula_weight         700.78
_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_type_scat_source
'International Tables for Crystallography (Vol C)'
_cell_angle_alpha                73.1412(15)
_cell_angle_beta                 77.5151(14)
_cell_angle_gamma                84.8318(15)
_cell_formula_units_Z            2
_cell_length_a                   11.9946(4)
_cell_length_b                   11.7706(4)
_cell_length_c                   13.7377(6)
_cell_measurement_reflns_used    17419
_cell_measurement_temperature    149
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1811.51(12)
_computing_cell_refinement       DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_data_collection       Collect_(Nonius,_1998)
_computing_data_reduction        DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_molecular_graphics
;
ORTEP (Johnson, 1976)
PLUTON (Spek, 1991)
;
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  SHELX97_(Sheldrick,_1997)
_computing_structure_solution    Direct_methods_(SIR97,_Altomare_et_al.,_1997)
_diffrn_ambient_temperature      149
_diffrn_measured_fraction_theta_max 0.9660
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17419
_diffrn_reflns_theta_full        23.3
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         5.00
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_T_max  0.9681
_exptl_absorpt_correction_T_min  0.6032
_exptl_absorpt_correction_type   refined_empirical_(Otwinowski_&_Minor,_1996
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.28
_exptl_crystal_description       plate
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment
;
Chemically significant hydrogens refined isotropically
Others riding
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         8313
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.085
_refine_ls_shift/su_max          0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[σ²(Fo²)+(0.0586P)²+3.9213P] where P=(Fo²+2Fc²)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.179
_reflns_number_gt                7158
_reflns_number_total             8326
_reflns_threshold_expression     >2.0σ(I)
_cod_duplicate_entry             7103636
_cod_data_source_file            b209889j.txt
_cod_data_source_block           RH150
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_geom_bond_publ_flag' value 'YES' changed to 'yes'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (75
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (127
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1811.51(18)
_cod_original_sg_symbol_H-M      p-1
_cod_original_formula_sum        'C48 H44 O2 Ti1'
_cod_database_code               7113907
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
Ti 0.70179(5) 0.28979(5) 0.69006(5) 0.02316(17) Uani ?
O(3) 0.5768(2) 0.1978(2) 0.74424(17) 0.0285(7) Uani ?
O(4) 0.74186(19) 0.40500(19) 0.56915(17) 0.0237(7) Uani ?
C(11) 0.8429(3) 0.0876(3) 0.8013(3) 0.0340(11) Uani ?
C(12) 0.9108(3) 0.1417(3) 0.8563(3) 0.0294(11) Uani ?
C(13) 1.0274(4) 0.0805(4) 0.8541(3) 0.0368(11) Uani ?
C(14) 1.0326(4) 0.0010(4) 0.7818(4) 0.0443(16) Uani ?
C(15) 0.9116(4) -0.0304(4) 0.7961(4) 0.0487(16) Uani ?
C(16) 0.8393(4) 0.1705(3) 0.6932(3) 0.0346(13) Uani ?
C(21) 0.7527(4) 0.2860(4) 0.9075(3) 0.0410(14) Uani ?
C(22) 0.8737(3) 0.2278(3) 0.9003(3) 0.0311(11) Uani ?
C(23) 0.9399(4) 0.2801(4) 0.9588(3) 0.0446(15) Uani ?
C(25) 0.7489(5) 0.3582(6) 0.9854(5) 0.084(3) Uani ?
C(26) 0.7300(4) 0.3622(3) 0.8031(3) 0.0327(12) Uani ?
C(31) 0.4999(3) 0.1157(3) 0.7521(2) 0.0242(10) Uani ?
C(32) 0.4063(3) 0.0923(3) 0.8354(3) 0.0245(10) Uani ?
C(33) 0.3309(3) 0.0051(3) 0.8422(3) 0.0278(10) Uani ?
C(34) 0.3473(3) -0.0578(3) 0.7684(3) 0.0319(11) Uani ?
C(35) 0.4395(3) -0.0331(3) 0.6861(3) 0.0288(10) Uani ?
C(36) 0.5171(3) 0.0537(3) 0.6761(2) 0.0255(10) Uani ?
C(41) 0.7463(3) 0.5153(3) 0.5017(2) 0.0207(9) Uani ?
C(42) 0.6668(3) 0.6036(3) 0.5259(2) 0.0219(9) Uani ?
C(43) 0.6763(3) 0.7190(3) 0.4590(3) 0.0260(10) Uani ?
C(44) 0.7588(3) 0.7459(3) 0.3690(3) 0.0298(11) Uani ?
C(45) 0.8347(3) 0.6571(3) 0.3453(3) 0.0268(10) Uani ?
C(46) 0.8305(3) 0.5408(3) 0.4101(2) 0.0231(9) Uani ?
C(24A) 0.8642(14) 0.3894(10) 0.9735(8) 0.036(3) Uani ?
C(24B) 0.8552(16) 0.3476(16) 1.0186(13) 0.076(7) Uani ?
C(321) 0.3841(3) 0.1579(3) 0.9162(3) 0.0258(10) Uani ?
C(322) 0.4626(3) 0.1537(3) 0.9777(3) 0.0344(12) Uani ?
C(323) 0.4392(4) 0.2099(4) 1.0559(3) 0.0437(14) Uani ?
C(324) 0.3380(4) 0.2738(4) 1.0723(3) 0.0415(12) Uani ?
C(325) 0.2589(3) 0.2791(4) 1.0114(3) 0.0378(12) Uani ?
C(326) 0.2811(3) 0.2204(3) 0.9345(3) 0.0329(11) Uani ?
C(361) 0.6152(3) 0.0790(3) 0.5868(3) 0.0267(10) Uani ?
C(362) 0.6286(3) 0.1923(3) 0.5170(3) 0.0279(10) Uani ?
C(363) 0.7210(3) 0.2165(3) 0.4346(3) 0.0330(11) Uani ?
C(364) 0.8023(4) 0.1279(4) 0.4215(3) 0.0403(12) Uani ?
C(365) 0.7896(4) 0.0149(4) 0.4891(3) 0.0447(14) Uani ?
C(366) 0.6966(4) -0.0099(3) 0.5709(3) 0.0369(11) Uani ?
C(421) 0.5740(3) 0.5752(3) 0.6194(2) 0.0224(9) Uani ?
C(422) 0.5556(3) 0.6429(3) 0.6902(3) 0.0320(11) Uani ?
C(423) 0.4680(4) 0.6166(4) 0.7764(3) 0.0414(12) Uani ?
C(424) 0.3969(3) 0.5237(3) 0.7938(3) 0.0367(12) Uani ?
C(425) 0.4131(3) 0.4564(3) 0.7237(3) 0.0291(11) Uani ?
C(426) 0.5009(3) 0.4825(3) 0.6378(3) 0.0246(10) Uani ?
C(461) 0.9156(3) 0.4499(3) 0.3810(3) 0.0241(10) Uani ?
C(462) 0.9333(3) 0.4353(3) 0.2818(3) 0.0331(11) Uani ?
C(463) 1.0169(4) 0.3557(4) 0.2516(3) 0.0426(12) Uani ?
C(464) 1.0857(3) 0.2922(4) 0.3191(3) 0.0405(14) Uani ?
C(465) 1.0684(3) 0.3056(3) 0.4179(3) 0.0348(11) Uani ?
C(466) 0.9830(3) 0.3836(3) 0.4494(3) 0.0266(10) Uani ?
H(11) 0.754(4) 0.069(4) 0.842(3) 0.047(12) Uiso ?
H(21) 0.688(5) 0.207(5) 0.938(4) 0.085(18) Uiso ?
H(33) 0.2685 -0.0113 0.8971 0.0330 Uiso calc
H(34) 0.2967 -0.1160 0.7744 0.0380 Uiso calc
H(35) 0.4502 -0.0747 0.6365 0.0350 Uiso calc
H(43) 0.6260 0.7788 0.4754 0.0310 Uiso calc
H(44) 0.7635 0.8227 0.3247 0.0360 Uiso calc
H(45) 0.8900 0.6755 0.2845 0.0320 Uiso calc
H(13A) 1.031(4) 0.031(4) 0.927(4) 0.055(13) Uiso ?
H(13B) 1.099(5) 0.147(5) 0.824(4) 0.087(18) Uiso ?
H(14A) 1.032(3) 0.058(3) 0.695(3) 0.031(10) Uiso ?
H(14B) 1.082(4) -0.069(4) 0.796(3) 0.051(13) Uiso ?
H(15A) 0.888(4) -0.095(5) 0.867(4) 0.063(14) Uiso ?
H(15B) 0.895(4) -0.065(4) 0.734(4) 0.060(14) Uiso ?
H(16A) 0.820(4) 0.137(4) 0.651(4) 0.055(14) Uiso ?
H(16B) 0.919(3) 0.189(3) 0.691(3) 0.029(10) Uiso ?
H(23A) 0.956(5) 0.217(5) 1.018(5) 0.082(18) Uiso ?
H(23B) 1.023(7) 0.318(8) 0.908(7) 0.16(3) Uiso ?
H(24A) 0.8747 0.4095 1.0345 0.0440 Uiso calc
H(24B) 0.8838 0.4573 0.9135 0.0440 Uiso calc
H(24C) 0.8445 0.3067 1.0921 0.0910 Uiso calc
H(24D) 0.8833 0.4259 1.0078 0.0910 Uiso calc
H(25A) 0.7001 0.4287 0.9699 0.1010 Uiso calc
H(25B) 0.7202 0.3108 1.0557 0.1010 Uiso calc
H(26A) 0.802(5) 0.405(5) 0.785(4) 0.082(18) Uiso ?
H(26B) 0.657(4) 0.406(4) 0.810(3) 0.044(12) Uiso ?
H(322) 0.5319 0.1126 0.9665 0.0410 Uiso calc
H(323) 0.4921 0.2046 1.0976 0.0520 Uiso calc
H(324) 0.3232 0.3129 1.1239 0.0500 Uiso calc
H(325) 0.1905 0.3220 1.0219 0.0450 Uiso calc
H(326) 0.2267 0.2229 0.8949 0.0390 Uiso calc
H(362) 0.5747 0.2523 0.5261 0.0330 Uiso calc
H(363) 0.7285 0.2920 0.3882 0.0390 Uiso calc
H(364) 0.8654 0.1445 0.3672 0.0480 Uiso calc
H(365) 0.8438 -0.0447 0.4796 0.0530 Uiso calc
H(366) 0.6882 -0.0863 0.6155 0.0440 Uiso calc
H(422) 0.6025 0.7060 0.6792 0.0380 Uiso calc
H(423) 0.4569 0.6620 0.8232 0.0490 Uiso calc
H(424) 0.3385 0.5064 0.8522 0.0440 Uiso calc
H(425) 0.3652 0.3942 0.7345 0.0350 Uiso calc
H(426) 0.5115 0.4370 0.5911 0.0290 Uiso calc
H(462) 0.8889 0.4791 0.2353 0.0400 Uiso calc
H(463) 1.0266 0.3451 0.1858 0.0510 Uiso calc
H(464) 1.1432 0.2408 0.2980 0.0490 Uiso calc
H(465) 1.1139 0.2625 0.4637 0.0420 Uiso calc
H(466) 0.9711 0.3913 0.5164 0.0320 Uiso calc
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(4) Ti O(3) 132.30(11) yes
O(4) Ti C(16) 104.48(13) yes
O(3) Ti C(16) 104.73(15) yes
O(4) Ti C(26) 104.51(14) yes
O(3) Ti C(26) 108.11(14) yes
C(16) Ti C(26) 97.41(16) yes
C(31) O(3) Ti 158.3(2) yes
C(41) O(4) Ti 158.0(2) yes
H(11) C(11) C(12) 114(2) yes
H(11) C(11) C(16) 107(2) yes
C(12) C(11) C(16) 110.2(3) yes
H(11) C(11) C(15) 111(2) yes
C(12) C(11) C(15) 102.7(3) yes
C(16) C(11) C(15) 112.0(3) yes
C(22) C(12) C(11) 125.4(3) yes
C(22) C(12) C(13) 125.6(3) yes
C(11) C(12) C(13) 109.0(3) yes
H(13A) C(13) H(13B) 110(4) yes
H(13A) C(13) C(12) 108(3) yes
H(13B) C(13) C(12) 112(3) yes
H(13A) C(13) C(14) 111(3) yes
H(13B) C(13) C(14) 111(3) yes
C(12) C(13) C(14) 104.5(3) yes
H(14B) C(14) H(14A) 120(3) yes
H(14B) C(14) C(15) 112(3) yes
H(14A) C(14) C(15) 90.9(18) yes
H(14B) C(14) C(13) 115(3) yes
H(14A) C(14) C(13) 111.6(18) yes
C(15) C(14) C(13) 103.8(3) yes
H(15A) C(15) H(15B) 108(4) yes
H(15A) C(15) C(14) 110(3) yes
H(15B) C(15) C(14) 114(2) yes
H(15A) C(15) C(11) 109(3) yes
H(15B) C(15) C(11) 112(3) yes
C(14) C(15) C(11) 103.9(3) yes
H(16A) C(16) H(16B) 124(4) yes
H(16A) C(16) C(11) 115(3) yes
H(16B) C(16) C(11) 86(2) yes
H(16A) C(16) Ti 95(3) yes
H(16B) C(16) Ti 126(2) yes
C(11) C(16) Ti 113.7(3) yes
H(21) C(21) C(26) 107(3) yes
H(21) C(21) C(25) 114(3) yes
C(26) C(21) C(25) 112.9(4) yes
H(21) C(21) C(22) 106(3) yes
C(26) C(21) C(22) 113.0(3) yes
C(25) C(21) C(22) 103.2(3) yes
C(12) C(22) C(23) 125.8(3) yes
C(12) C(22) C(21) 125.7(3) yes
C(23) C(22) C(21) 108.4(3) yes
H(23A) C(23) H(23B) 109(5) yes
H(23A) C(23) C(24B) 96(3) yes
H(23B) C(23) C(24B) 123(4) yes
H(23A) C(23) C(22) 108(3) yes
H(23B) C(23) C(22) 112(4) yes
C(24B) C(23) C(22) 106.5(8) yes
H(23A) C(23) C(24A) 121(3) yes
H(23B) C(23) C(24A) 105(4) yes
C(24B) C(23) C(24A) 25.3(7) yes
C(22) C(23) C(24A) 102.0(6) yes
C(25) C(24A) C(23) 106.7(7) yes
C(25) C(24B) C(23) 109.7(11) yes
C(24A) C(25) C(24B) 26.9(7) yes
C(24A) C(25) C(21) 105.1(6) yes
C(24B) C(25) C(21) 110.9(7) yes
H(26B) C(26) H(26A) 119(4) yes
H(26B) C(26) C(21) 112(3) yes
H(26A) C(26) C(21) 94(3) yes
H(26B) C(26) Ti 97(2) yes
H(26A) C(26) Ti 115(3) yes
C(21) C(26) Ti 122.6(3) yes
O(3) C(31) C(32) 120.3(3) yes
O(3) C(31) C(36) 118.9(3) yes
C(32) C(31) C(36) 120.8(3) yes
C(33) C(32) C(31) 118.6(3) yes
C(33) C(32) C(321) 119.2(3) yes
C(31) C(32) C(321) 122.3(3) yes
C(34) C(33) C(32) 121.4(3) yes
C(35) C(34) C(33) 119.5(3) yes
C(34) C(35) C(36) 121.1(3) yes
C(35) C(36) C(31) 118.7(3) yes
C(35) C(36) C(361) 120.0(3) yes
C(31) C(36) C(361) 121.2(3) yes
O(4) C(41) C(46) 120.1(3) yes
O(4) C(41) C(42) 118.9(3) yes
C(46) C(41) C(42) 121.0(3) yes
C(43) C(42) C(41) 118.5(3) yes
C(43) C(42) C(421) 120.5(3) yes
C(41) C(42) C(421) 121.0(3) yes
C(44) C(43) C(42) 121.2(3) yes
C(43) C(44) C(45) 119.3(3) yes
C(44) C(45) C(46) 121.9(3) yes
C(45) C(46) C(41) 118.0(3) yes
C(45) C(46) C(461) 119.3(3) yes
C(41) C(46) C(461) 122.7(3) yes
C(322) C(321) C(326) 118.4(3) yes
C(322) C(321) C(32) 121.1(3) yes
C(326) C(321) C(32) 120.4(3) yes
C(321) C(322) C(323) 120.8(4) yes
C(324) C(323) C(322) 120.5(4) yes
C(323) C(324) C(325) 119.3(3) yes
C(324) C(325) C(326) 120.2(4) yes
C(325) C(326) C(321) 120.7(4) yes
C(366) C(361) C(362) 118.5(3) yes
C(366) C(361) C(36) 120.7(3) yes
C(362) C(361) C(36) 120.8(3) yes
C(363) C(362) C(361) 120.8(3) yes
C(364) C(363) C(362) 119.9(3) yes
C(365) C(364) C(363) 120.0(4) yes
C(364) C(365) C(366) 120.3(4) yes
C(365) C(366) C(361) 120.5(3) yes
C(426) C(421) C(422) 118.1(3) yes
C(426) C(421) C(42) 121.1(3) yes
C(422) C(421) C(42) 120.8(3) yes
C(423) C(422) C(421) 120.4(3) yes
C(424) C(423) C(422) 120.7(3) yes
C(423) C(424) C(425) 119.7(3) yes
C(426) C(425) C(424) 119.5(3) yes
C(425) C(426) C(421) 121.6(3) yes
C(466) C(461) C(462) 118.9(3) yes
C(466) C(461) C(46) 121.1(3) yes
C(462) C(461) C(46) 119.8(3) yes
C(463) C(462) C(461) 120.5(4) yes
C(464) C(463) C(462) 120.4(4) yes
C(465) C(464) C(463) 119.5(3) yes
C(464) C(465) C(466) 120.4(4) yes
C(461) C(466) C(465) 120.3(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ti O(4) 1.815(2) yes
Ti O(3) 1.821(2) yes
Ti C(16) 2.067(4) yes
Ti C(26) 2.073(4) yes
O(3) C(31) 1.361(4) yes
O(4) C(41) 1.357(4) yes
C(11) H(11) 1.10(4) yes
C(11) C(12) 1.510(5) yes
C(11) C(16) 1.529(5) yes
C(11) C(15) 1.561(6) yes
C(12) C(22) 1.322(5) yes
C(12) C(13) 1.513(5) yes
C(13) H(13A) 1.01(5) yes
C(13) H(13B) 1.14(6) yes
C(13) C(14) 1.540(6) yes
C(14) H(14B) 0.97(5) yes
C(14) H(14A) 1.19(4) yes
C(14) C(15) 1.487(6) yes
C(15) H(15A) 1.05(5) yes
C(15) H(15B) 1.10(5) yes
C(16) H(16A) 0.87(5) yes
C(16) H(16B) 0.99(4) yes
C(21) H(21) 1.19(6) yes
C(21) C(26) 1.522(6) yes
C(21) C(25) 1.538(6) yes
C(21) C(22) 1.543(5) yes
C(22) C(23) 1.519(5) yes
C(23) H(23A) 0.97(6) yes
C(23) H(23B) 1.14(9) yes
C(23) C(24B) 1.486(16) yes
C(23) C(24A) 1.543(15) yes
C(24A) C(25) 1.426(16) yes
C(24B) C(25) 1.429(19) yes
C(26) H(26B) 0.97(4) yes
C(26) H(26A) 0.98(6) yes
C(31) C(32) 1.401(5) yes
C(31) C(36) 1.410(4) yes
C(32) C(33) 1.399(5) yes
C(32) C(321) 1.494(4) yes
C(33) C(34) 1.391(5) yes
C(34) C(35) 1.383(5) yes
C(35) C(36) 1.401(5) yes
C(36) C(361) 1.485(5) yes
C(41) C(46) 1.407(4) yes
C(41) C(42) 1.409(4) yes
C(42) C(43) 1.401(4) yes
C(42) C(421) 1.483(4) yes
C(43) C(44) 1.382(5) yes
C(44) C(45) 1.386(5) yes
C(45) C(46) 1.399(5) yes
C(46) C(461) 1.491(4) yes
C(321) C(322) 1.383(5) yes
C(321) C(326) 1.393(5) yes
C(322) C(323) 1.385(5) yes
C(323) C(324) 1.380(6) yes
C(324) C(325) 1.380(6) yes
C(325) C(326) 1.390(5) yes
C(361) C(366) 1.397(5) yes
C(361) C(362) 1.398(5) yes
C(362) C(363) 1.386(5) yes
C(363) C(364) 1.385(6) yes
C(364) C(365) 1.384(6) yes
C(365) C(366) 1.385(6) yes
C(421) C(426) 1.393(4) yes
C(421) C(422) 1.398(4) yes
C(422) C(423) 1.382(5) yes
C(423) C(424) 1.381(5) yes
C(424) C(425) 1.388(5) yes
C(425) C(426) 1.381(5) yes
C(461) C(466) 1.390(5) yes
C(461) C(462) 1.391(5) yes
C(462) C(463) 1.389(5) yes
C(463) C(464) 1.384(6) yes
C(464) C(465) 1.381(6) yes
C(465) C(466) 1.396(5) yes
