#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:38:38 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178957 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/86/4118615.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_4118615
loop_
_publ_author_name
'Henrik Teller'
'Matthieu Corbet'
'Luca Mantilli'
'Gopinadhanpillai Gopakumar'
'Richard Goddard'
'Walter Thiel'
'Alois Fürstner'
_publ_section_title
;
 One-Point Binding Ligands for Asymmetric Gold Catalysis: Phosphoramidites
 with a TADDOL-Related but Acyclic Backbone
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15331
_journal_page_last               15342
_journal_paper_doi               10.1021/ja303641p
_journal_volume                  134
_journal_year                    2012
_chemical_compound_source        dichlormethane,hexane
_chemical_formula_moiety         'C27 H23 Br O2'
_chemical_formula_sum            'C27 H23 Br O2'
_chemical_formula_weight         459.36
_chemical_name_systematic
;
 31m
;
_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_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_block_code                TLL-TC-053-02
_audit_creation_date             2012-04-13
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                96.907(2)
_cell_angle_beta                 93.178(2)
_cell_angle_gamma                102.549(2)
_cell_formula_units_Z            4
_cell_length_a                   8.6829(10)
_cell_length_b                   12.0278(13)
_cell_length_c                   20.525(2)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.3017
_cell_measurement_theta_min      2.4773
_cell_volume                     2069.8(4)
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2005)'
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (G. M. Sheldrick, 2011)'
_computing_structure_solution    'SHELXS-97 (G. M. Sheldrick, 2011)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 66.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker-AXS Kappa Mach3 APEX-II'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_radiation_monochromator  'Incoatec Helios mirrors'
_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            60748
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         1.75
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.008
_exptl_absorpt_correction_T_max  0.91186
_exptl_absorpt_correction_T_min  0.63595
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       needle
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         13139
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0413P)²+1.5327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                10159
_reflns_number_total             13139
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja303641p_si_007.cif
_cod_data_source_block           7356sadabs
_cod_database_code               4118615
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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
Br1 Br -0.15683(3) -0.462970(19) 0.063732(12) 0.03488(7) Uani 1 1 d .
Br2 Br 1.10615(2) 0.874197(16) 0.545347(11) 0.02188(5) Uani 1 1 d .
O1 O 0.22317(16) 0.19925(12) 0.24083(7) 0.0200(3) Uani 1 1 d .
O2 O 0.24817(16) 0.34844(12) 0.17765(7) 0.0218(3) Uani 1 1 d .
O3 O 0.43106(15) 0.13608(11) 0.56967(6) 0.0160(2) Uani 1 1 d .
O4 O 0.39041(15) 0.31827(11) 0.60478(7) 0.0168(3) Uani 1 1 d .
C1 C 0.2565(2) 0.23604(16) 0.17721(9) 0.0167(3) Uani 1 1 d .
C2 C 0.1386(2) 0.14350(16) 0.12947(9) 0.0163(3) Uani 1 1 d .
H2 H 0.1648 0.1475 0.0839 0.020 Uiso 1 1 calc R
C3 C 0.1853(2) 0.04113(16) 0.15502(9) 0.0174(3) Uani 1 1 d .
C4 C 0.2390(2) 0.08474(17) 0.22729(10) 0.0203(4) Uani 1 1 d .
H4 H 0.2243 0.0329 0.2609 0.024 Uiso 1 1 calc R
C5 C 0.3629(2) 0.08165(16) 0.17974(9) 0.0173(3) Uani 1 1 d .
H5 H 0.4337 0.0284 0.1804 0.021 Uiso 1 1 calc R
C6 C 0.4205(2) 0.20630(16) 0.16736(9) 0.0160(3) Uani 1 1 d .
C7 C 0.0878(2) 0.36432(19) 0.18343(12) 0.0270(4) Uani 1 1 d .
H7A H 0.0860 0.4432 0.1784 0.032 Uiso 1 1 calc R
H7B H 0.0574 0.3513 0.2271 0.032 Uiso 1 1 calc R
C8 C -0.0316(2) 0.28447(19) 0.13280(12) 0.0273(4) Uani 1 1 d .
H8A H -0.0072 0.3018 0.0891 0.033 Uiso 1 1 calc R
H8B H -0.1365 0.2967 0.1398 0.033 Uiso 1 1 calc R
C9 C -0.0298(2) 0.15816(18) 0.13742(11) 0.0229(4) Uani 1 1 d .
H9A H -0.0626 0.1381 0.1797 0.027 Uiso 1 1 calc R
H9B H -0.1024 0.1082 0.1030 0.027 Uiso 1 1 calc R
C10 C 0.1094(2) -0.08053(17) 0.13156(10) 0.0194(4) Uani 1 1 d .
C11 C 0.0129(2) -0.11123(17) 0.07317(10) 0.0211(4) Uani 1 1 d .
H11 H 0.0001 -0.0547 0.0475 0.025 Uiso 1 1 calc R
C12 C -0.0651(2) -0.22457(18) 0.05221(10) 0.0226(4) Uani 1 1 d .
H12 H -0.1306 -0.2436 0.0132 0.027 Uiso 1 1 calc R
C13 C -0.0442(3) -0.30888(17) 0.09004(10) 0.0235(4) Uani 1 1 d .
C14 C 0.0542(3) -0.28150(19) 0.14749(11) 0.0296(5) Uani 1 1 d .
H14 H 0.0693 -0.3388 0.1722 0.036 Uiso 1 1 calc R
C15 C 0.1303(3) -0.16825(18) 0.16817(11) 0.0273(4) Uani 1 1 d .
H15 H 0.1963 -0.1499 0.2070 0.033 Uiso 1 1 calc R
C16 C 0.5500(2) 0.27649(17) 0.21897(9) 0.0174(3) Uani 1 1 d .
C17 C 0.5996(2) 0.23053(18) 0.27341(10) 0.0222(4) Uani 1 1 d .
H17 H 0.5507 0.1562 0.2796 0.027 Uiso 1 1 calc R
C18 C 0.7214(2) 0.2945(2) 0.31868(10) 0.0256(4) Uani 1 1 d .
H18 H 0.7531 0.2624 0.3547 0.031 Uiso 1 1 calc R
C19 C 0.7954(2) 0.40508(19) 0.31052(10) 0.0247(4) Uani 1 1 d .
H19 H 0.8775 0.4473 0.3406 0.030 Uiso 1 1 calc R
C20 C 0.7460(2) 0.45221(18) 0.25709(11) 0.0242(4) Uani 1 1 d .
H20 H 0.7944 0.5269 0.2514 0.029 Uiso 1 1 calc R
C21 C 0.6244(2) 0.38861(17) 0.21188(10) 0.0207(4) Uani 1 1 d .
H21 H 0.5923 0.4215 0.1762 0.025 Uiso 1 1 calc R
C22 C 0.4757(2) 0.21393(17) 0.09840(9) 0.0199(4) Uani 1 1 d .
C23 C 0.5604(2) 0.1367(2) 0.07086(11) 0.0275(4) Uani 1 1 d .
H23 H 0.5764 0.0772 0.0935 0.033 Uiso 1 1 calc R
C24 C 0.6214(3) 0.1471(2) 0.01009(12) 0.0361(5) Uani 1 1 d .
H24 H 0.6773 0.0945 -0.0075 0.043 Uiso 1 1 calc R
C25 C 0.5994(3) 0.2346(2) -0.02410(12) 0.0373(6) Uani 1 1 d .
H25 H 0.6421 0.2422 -0.0643 0.045 Uiso 1 1 calc R
C26 C 0.5134(3) 0.3116(2) 0.00159(11) 0.0335(5) Uani 1 1 d .
H26 H 0.4966 0.3700 -0.0219 0.040 Uiso 1 1 calc R
C27 C 0.4519(3) 0.30188(19) 0.06246(10) 0.0254(4) Uani 1 1 d .
H27 H 0.3947 0.3541 0.0794 0.030 Uiso 1 1 calc R
C31 C 0.5052(2) 0.24706(15) 0.59299(9) 0.0135(3) Uani 1 1 d .
C32 C 0.6161(2) 0.31492(15) 0.54826(8) 0.0129(3) Uani 1 1 d .
H32 H 0.7126 0.2857 0.5443 0.015 Uiso 1 1 calc R
C33 C 0.6497(2) 0.42862(15) 0.59313(9) 0.0137(3) Uani 1 1 d .
C34 C 0.4972(2) 0.42378(16) 0.62773(9) 0.0170(3) Uani 1 1 d .
H34 H 0.4594 0.4936 0.6409 0.020 Uiso 1 1 calc R
C35 C 0.6382(2) 0.39927(15) 0.66402(9) 0.0143(3) Uani 1 1 d .
H35 H 0.6967 0.4513 0.7021 0.017 Uiso 1 1 calc R
C36 C 0.6036(2) 0.26858(15) 0.66147(8) 0.0133(3) Uani 1 1 d .
C37 C 0.3508(2) 0.12386(18) 0.50445(9) 0.0197(4) Uani 1 1 d .
H37A H 0.2601 0.1586 0.5073 0.024 Uiso 1 1 calc R
H37B H 0.3121 0.0428 0.4884 0.024 Uiso 1 1 calc R
C38 C 0.4580(2) 0.17950(16) 0.45593(9) 0.0180(3) Uani 1 1 d .
H38A H 0.3979 0.1726 0.4138 0.022 Uiso 1 1 calc R
H38B H 0.5430 0.1397 0.4495 0.022 Uiso 1 1 calc R
C39 C 0.5282(2) 0.30658(16) 0.48070(9) 0.0167(3) Uani 1 1 d .
H39A H 0.6006 0.3398 0.4502 0.020 Uiso 1 1 calc R
H39B H 0.4445 0.3483 0.4840 0.020 Uiso 1 1 calc R
C40 C 0.7547(2) 0.53646(15) 0.58023(9) 0.0141(3) Uani 1 1 d .
C41 C 0.8264(2) 0.54408(16) 0.52147(9) 0.0170(3) Uani 1 1 d .
H41 H 0.8057 0.4804 0.4891 0.020 Uiso 1 1 calc R
C42 C 0.9285(2) 0.64488(16) 0.51012(10) 0.0184(4) Uani 1 1 d .
H42 H 0.9739 0.6494 0.4703 0.022 Uiso 1 1 calc R
C43 C 0.9613(2) 0.73812(16) 0.55895(10) 0.0168(3) Uani 1 1 d .
C44 C 0.8916(2) 0.73391(16) 0.61806(9) 0.0175(3) Uani 1 1 d .
H44 H 0.9146 0.7975 0.6505 0.021 Uiso 1 1 calc R
C45 C 0.7875(2) 0.63393(16) 0.62811(9) 0.0165(3) Uani 1 1 d .
H45 H 0.7384 0.6313 0.6672 0.020 Uiso 1 1 calc R
C46 C 0.7537(2) 0.22188(15) 0.65777(8) 0.0128(3) Uani 1 1 d .
C47 C 0.9035(2) 0.29392(16) 0.67259(10) 0.0184(4) Uani 1 1 d .
H47 H 0.9127 0.3716 0.6868 0.022 Uiso 1 1 calc R
C48 C 1.0399(2) 0.25172(18) 0.66645(11) 0.0227(4) Uani 1 1 d .
H48 H 1.1388 0.3014 0.6767 0.027 Uiso 1 1 calc R
C49 C 1.0295(2) 0.13697(18) 0.64537(10) 0.0209(4) Uani 1 1 d .
H49 H 1.1206 0.1088 0.6411 0.025 Uiso 1 1 calc R
C50 C 0.8812(2) 0.06429(16) 0.63060(10) 0.0184(4) Uani 1 1 d .
H50 H 0.8730 -0.0133 0.6164 0.022 Uiso 1 1 calc R
C51 C 0.7447(2) 0.10567(16) 0.63663(9) 0.0160(3) Uani 1 1 d .
H51 H 0.6462 0.0555 0.6265 0.019 Uiso 1 1 calc R
C52 C 0.5035(2) 0.22651(17) 0.71621(9) 0.0168(3) Uani 1 1 d .
C53 C 0.4872(3) 0.30280(19) 0.77085(10) 0.0247(4) Uani 1 1 d .
H53 H 0.5395 0.3797 0.7744 0.030 Uiso 1 1 calc R
C54 C 0.3935(3) 0.2648(2) 0.82011(11) 0.0339(5) Uani 1 1 d .
H54 H 0.3830 0.3169 0.8560 0.041 Uiso 1 1 calc R
C55 C 0.3163(3) 0.1517(2) 0.81643(11) 0.0321(5) Uani 1 1 d .
H55 H 0.2545 0.1270 0.8498 0.039 Uiso 1 1 calc R
C56 C 0.3308(2) 0.0746(2) 0.76274(11) 0.0265(4) Uani 1 1 d .
H56 H 0.2786 -0.0023 0.7598 0.032 Uiso 1 1 calc R
C57 C 0.4236(2) 0.11201(18) 0.71312(10) 0.0215(4) Uani 1 1 d .
H57 H 0.4326 0.0596 0.6771 0.026 Uiso 1 1 calc R
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 0.00 0.0300
0.00 1.00 0.00 0.0300
-1.00 0.00 0.00 0.1700
1.00 0.00 0.00 0.1700
0.00 0.00 1.00 0.0250
0.00 0.00 -1.00 0.0250
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
C4 O1 C1 99.00(13) y
C1 O2 C7 112.24(15) y
C31 O3 C37 112.98(14) y
C34 O4 C31 98.60(12) y
O1 C1 C2 102.32(14) y
O1 C1 C6 101.83(14) y
O2 C1 O1 110.43(14) y
O2 C1 C2 118.25(15) y
O2 C1 C6 117.36(15) y
C2 C1 C6 104.46(14) y
C3 C2 C1 95.94(14) y
C3 C2 C9 117.80(16) y
C9 C2 C1 109.86(15) y
C2 C3 C4 103.47(15) y
C2 C3 C5 106.04(15) y
C4 C3 C5 58.24(12) y
C10 C3 C2 124.95(16) y
C10 C3 C4 122.42(17) y
C10 C3 C5 122.70(16) y
O1 C4 C3 108.67(15) y
O1 C4 C5 108.08(16) y
C5 C4 C3 61.72(12) y
C4 C5 C3 60.04(12) y
C4 C5 C6 105.22(15) y
C6 C5 C3 108.40(14) y
C5 C6 C1 93.53(14) y
C16 C6 C1 112.32(15) y
C16 C6 C5 113.20(15) y
C22 C6 C1 114.92(15) y
C22 C6 C5 112.00(15) y
C22 C6 C16 110.09(15) y
O2 C7 C8 112.83(16) y
C7 C8 C9 111.02(17) y
C2 C9 C8 107.95(16) y
C11 C10 C3 120.90(17) y
C11 C10 C15 117.95(19) y
C15 C10 C3 121.14(18) y
C10 C11 C12 121.42(18) y
C13 C12 C11 119.20(19) y
C12 C13 Br1 119.54(16) y
C14 C13 Br1 119.68(16) y
C14 C13 C12 120.76(19) y
C13 C14 C15 119.5(2) y
C14 C15 C10 121.1(2) y
C17 C16 C6 121.71(17) y
C21 C16 C6 120.41(17) y
C21 C16 C17 117.87(18) y
C16 C17 C18 120.9(2) y
C19 C18 C17 120.6(2) y
C18 C19 C20 119.12(19) y
C19 C20 C21 120.4(2) y
C20 C21 C16 121.16(19) y
C23 C22 C6 120.25(19) y
C23 C22 C27 117.88(19) y
C27 C22 C6 121.77(17) y
C24 C23 C22 121.2(2) y
C25 C24 C23 120.3(2) y
C24 C25 C26 119.8(2) y
C25 C26 C27 120.2(2) y
C26 C27 C22 120.6(2) y
O3 C31 O4 111.08(14) y
O3 C31 C32 117.89(14) y
O3 C31 C36 116.98(14) y
O4 C31 C32 102.28(13) y
O4 C31 C36 102.08(13) y
C32 C31 C36 104.44(14) y
C33 C32 C31 95.90(13) y
C33 C32 C39 118.47(14) y
C39 C32 C31 109.16(14) y
C32 C33 C34 103.23(14) y
C32 C33 C35 106.45(14) y
C34 C33 C35 58.45(11) y
C40 C33 C32 125.54(15) y
C40 C33 C34 123.71(15) y
C40 C33 C35 120.34(15) y
O4 C34 C33 108.84(14) y
O4 C34 C35 108.36(14) y
C35 C34 C33 61.12(11) y
C34 C35 C33 60.43(11) y
C34 C35 C36 105.45(15) y
C36 C35 C33 108.52(14) y
C35 C36 C31 93.22(13) y
C35 C36 C46 112.35(14) y
C46 C36 C31 111.86(14) y
C52 C36 C31 112.43(14) y
C52 C36 C35 112.51(14) y
C52 C36 C46 112.98(14) y
O3 C37 C38 112.39(15) y
C37 C38 C39 111.12(16) y
C32 C39 C38 108.15(15) y
C41 C40 C33 121.50(16) y
C41 C40 C45 118.15(17) y
C45 C40 C33 120.34(16) y
C42 C41 C40 121.40(17) y
C43 C42 C41 118.91(17) y
C42 C43 Br2 119.34(14) y
C42 C43 C44 121.32(17) y
C44 C43 Br2 119.34(14) y
C45 C44 C43 119.15(17) y
C44 C45 C40 121.03(17) y
C47 C46 C36 121.46(16) y
C47 C46 C51 117.74(16) y
C51 C46 C36 120.75(16) y
C48 C47 C46 121.20(17) y
C49 C48 C47 120.51(18) y
C48 C49 C50 118.90(17) y
C49 C50 C51 120.94(18) y
C50 C51 C46 120.71(17) y
C53 C52 C36 120.59(18) y
C57 C52 C36 121.61(17) y
C57 C52 C53 117.79(17) y
C54 C53 C52 120.6(2) y
C55 C54 C53 120.9(2) y
C54 C55 C56 119.5(2) y
C55 C56 C57 119.9(2) y
C56 C57 C52 121.32(19) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 C13 1.896(2) y
Br2 C43 1.8956(19) y
O1 C1 1.453(2) y
O1 C4 1.410(2) y
O2 C1 1.369(2) y
O2 C7 1.455(2) y
O3 C31 1.365(2) y
O3 C37 1.451(2) y
O4 C31 1.460(2) y
O4 C34 1.410(2) y
C1 C2 1.542(3) y
C1 C6 1.560(2) y
C2 C3 1.518(3) y
C2 C9 1.525(3) y
C3 C4 1.524(3) y
C3 C5 1.549(3) y
C3 C10 1.478(3) y
C4 C5 1.496(3) y
C5 C6 1.530(3) y
C6 C16 1.529(3) y
C6 C22 1.526(3) y
C7 C8 1.512(3) y
C8 C9 1.537(3) y
C10 C11 1.386(3) y
C10 C15 1.403(3) y
C11 C12 1.388(3) y
C12 C13 1.385(3) y
C13 C14 1.379(3) y
C14 C15 1.382(3) y
C16 C17 1.392(3) y
C16 C21 1.392(3) y
C17 C18 1.392(3) y
C18 C19 1.380(3) y
C19 C20 1.382(3) y
C20 C21 1.389(3) y
C22 C23 1.392(3) y
C22 C27 1.404(3) y
C23 C24 1.391(3) y
C24 C25 1.374(4) y
C25 C26 1.386(4) y
C26 C27 1.393(3) y
C31 C32 1.541(2) y
C31 C36 1.567(2) y
C32 C33 1.516(2) y
C32 C39 1.527(2) y
C33 C34 1.531(2) y
C33 C35 1.541(2) y
C33 C40 1.476(2) y
C34 C35 1.500(2) y
C35 C36 1.529(2) y
C36 C46 1.529(2) y
C36 C52 1.526(2) y
C37 C38 1.516(3) y
C38 C39 1.530(3) y
C40 C41 1.391(2) y
C40 C45 1.403(3) y
C41 C42 1.390(3) y
C42 C43 1.379(3) y
C43 C44 1.387(3) y
C44 C45 1.383(3) y
C46 C47 1.393(3) y
C46 C51 1.397(2) y
C47 C48 1.392(3) y
C48 C49 1.378(3) y
C49 C50 1.385(3) y
C50 C51 1.388(2) y
C52 C53 1.395(3) y
C52 C57 1.393(3) y
C53 C54 1.391(3) y
C54 C55 1.371(4) y
C55 C56 1.382(3) y
C56 C57 1.390(3) y
