#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/04/7150453.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_7150453
loop_
_publ_author_name
'Chen, Yong-Jun'
'Gao, Ling-Jie'
'Murad, Ibrahim'
'Verstuyf, Annemieke'
'Verlinden, Lieve'
'Verboven, Christel'
'Bouillon, Roger'
'Viterbo, Davide'
'Milanesio, Marco'
'Van Haver, Dirk'
'Vandewalle, Maurits'
'De Clercq, Pierre J.'
_publ_section_title
;
 Synthesis, biological activity, and conformational analysis of CD-ring
 modified trans-decalin 1α,25-dihydroxyvitamin D analogsElectronic
 supplementary information (ESI) available: Further experimental
 details. See http://www.rsc.org/suppdata/ob/b2/b209147j/
;
_journal_issue                   2
_journal_name_full               'Organic &  Biomolecular Chemistry'
_journal_page_first              257
_journal_paper_doi               10.1039/b209147j
_journal_volume                  1
_journal_year                    2003
_chemical_formula_sum            'C27 H35 N O2'
_chemical_formula_weight         405.56
_chemical_name_systematic
; 
(2S)-2-((1R,8aR)-8a-methyl-1,2,3,4,6,7,8,8a-octahydro-1-naphthyl)propyl 
N-((1S)-1-(1-naphthyl)ethyl)carbamate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.382(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.368(3)
_cell_length_b                   17.711(4)
_cell_length_c                   21.575(4)
_cell_measurement_temperature    293(2)
_cell_volume                     4721.9(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2000 (Burla et Al. 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker CCD diffractometer'
_diffrn_measurement_method       ω
_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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32705
_diffrn_reflns_theta_full        23.32
_diffrn_reflns_theta_max         23.32
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   'empirical psi-scan'
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1.1(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         13128
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.099
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0525P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                7859
_reflns_number_total             13128
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209147j.txt
_cod_data_source_block           decl14
_cod_original_cell_volume        4721.8(17)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7150453
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
C8A C -0.1949(4) -1.0681(3) -0.4358(2) 0.0932(16) Uani 1 1 d . . .
H8AA H -0.1632 -1.1011 -0.4633 0.112 Uiso 1 1 calc R . .
C9A C -0.2811(4) -1.0989(3) -0.3958(3) 0.125(2) Uani 1 1 d . . .
H9AA H -0.3462 -1.1081 -0.4213 0.150 Uiso 1 1 calc R . .
H9AB H -0.2570 -1.1468 -0.3783 0.150 Uiso 1 1 calc R . .
C11A C -0.3071(5) -1.0465(4) -0.3444(3) 0.131(2) Uani 1 1 d . . .
H11A H -0.2516 -1.0504 -0.3114 0.157 Uiso 1 1 calc R . .
H11B H -0.3757 -1.0610 -0.3275 0.157 Uiso 1 1 calc R . .
C12A C -0.3139(4) -0.9657(3) -0.3671(3) 0.1080(19) Uani 1 1 d . . .
H12A H -0.3327 -0.9334 -0.3329 0.130 Uiso 1 1 calc R . .
H12B H -0.3716 -0.9620 -0.3988 0.130 Uiso 1 1 calc R . .
C13A C -0.2071(3) -0.9365(3) -0.3942(2) 0.0707(13) Uani 1 1 d . . .
C14A C -0.1611(3) -0.9975(3) -0.4348(2) 0.0707(13) Uani 1 1 d . . .
C15A C -0.0731(3) -0.9743(3) -0.4764(2) 0.0806(14) Uani 1 1 d . . .
H15A H -0.0549 -1.0163 -0.5029 0.097 Uiso 1 1 calc R . .
H15B H -0.0088 -0.9608 -0.4516 0.097 Uiso 1 1 calc R . .
C16A C -0.1089(3) -0.9080(3) -0.5159(2) 0.0766(13) Uani 1 1 d . . .
H16A H -0.0501 -0.8921 -0.5413 0.092 Uiso 1 1 calc R . .
H16B H -0.1695 -0.9226 -0.5432 0.092 Uiso 1 1 calc R . .
C17A C -0.2341(3) -0.8653(2) -0.43337(19) 0.0570(11) Uani 1 1 d . . .
H17A H -0.2946 -0.8798 -0.4616 0.068 Uiso 1 1 calc R . .
C18A C -0.1256(4) -0.9190(3) -0.3406(2) 0.0975(17) Uani 1 1 d . . .
H18A H -0.0594 -0.9011 -0.3570 0.146 Uiso 1 1 calc R . .
H18B H -0.1117 -0.9640 -0.3168 0.146 Uiso 1 1 calc R . .
H18C H -0.1549 -0.8809 -0.3144 0.146 Uiso 1 1 calc R . .
C19A C -0.1416(3) -0.8436(2) -0.4753(2) 0.0650(12) Uani 1 1 d . . .
H19A H -0.1643 -0.8013 -0.5013 0.078 Uiso 1 1 calc R . .
H19B H -0.0795 -0.8276 -0.4496 0.078 Uiso 1 1 calc R . .
C20A C -0.2746(3) -0.7969(2) -0.3970(2) 0.0625(12) Uani 1 1 d . . .
H20A H -0.3061 -0.8163 -0.3592 0.075 Uiso 1 1 calc R . .
C21A C -0.1884(3) -0.7389(3) -0.3769(2) 0.0921(16) Uani 1 1 d . . .
H21A H -0.1313 -0.7636 -0.3532 0.138 Uiso 1 1 calc R . .
H21B H -0.2204 -0.7007 -0.3519 0.138 Uiso 1 1 calc R . .
H21C H -0.1594 -0.7160 -0.4130 0.138 Uiso 1 1 calc R . .
C22A C -0.3637(3) -0.7561(2) -0.4336(2) 0.0644(12) Uani 1 1 d . . .
H22A H -0.3833 -0.7104 -0.4120 0.077 Uiso 1 1 calc R . .
H22B H -0.3388 -0.7421 -0.4740 0.077 Uiso 1 1 calc R . .
O23A O -0.4564(2) -0.80502(13) -0.44064(13) 0.0655(8) Uani 1 1 d . . .
C24A C -0.5531(3) -0.7711(2) -0.44988(18) 0.0495(10) Uani 1 1 d . . .
O25A O -0.56356(19) -0.70295(15) -0.45692(14) 0.0690(8) Uani 1 1 d . . .
N26A N -0.6334(2) -0.82027(16) -0.45009(14) 0.0517(8) Uani 1 1 d . . .
H26A H -0.6184 -0.8676 -0.4475 0.062 Uiso 1 1 calc R . .
C27A C -0.7476(3) -0.7969(2) -0.45453(18) 0.0546(10) Uani 1 1 d . . .
H27A H -0.7510 -0.7453 -0.4709 0.066 Uiso 1 1 calc R . .
C28A C -0.7977(3) -0.7970(2) -0.39077(18) 0.0536(10) Uani 1 1 d . . .
C29A C -0.7999(3) -0.8631(2) -0.3574(2) 0.0655(12) Uani 1 1 d . . .
H29A H -0.7705 -0.9065 -0.3742 0.079 Uiso 1 1 calc R . .
C30A C -0.8448(4) -0.8674(3) -0.2989(2) 0.0860(15) Uani 1 1 d . . .
H30A H -0.8433 -0.9128 -0.2771 0.103 Uiso 1 1 calc R . .
C31A C -0.8902(4) -0.8055(3) -0.2743(2) 0.0812(14) Uani 1 1 d . . .
H31A H -0.9226 -0.8084 -0.2362 0.097 Uiso 1 1 calc R . .
C32A C -0.8882(3) -0.7370(3) -0.3065(2) 0.0702(14) Uani 1 1 d . . .
C33A C -0.9318(4) -0.6713(3) -0.2806(3) 0.0917(16) Uani 1 1 d . . .
H33A H -0.9636 -0.6743 -0.2424 0.110 Uiso 1 1 calc R . .
C34A C -0.9286(5) -0.6052(4) -0.3094(3) 0.117(2) Uani 1 1 d . . .
H34A H -0.9581 -0.5627 -0.2911 0.140 Uiso 1 1 calc R . .
C35A C -0.8812(5) -0.5987(3) -0.3670(3) 0.126(2) Uani 1 1 d . . .
H35A H -0.8800 -0.5522 -0.3869 0.151 Uiso 1 1 calc R . .
C36A C -0.8375(4) -0.6594(3) -0.3935(2) 0.0902(15) Uani 1 1 d . . .
H36A H -0.8046 -0.6542 -0.4312 0.108 Uiso 1 1 calc R . .
C37A C -0.8408(3) -0.7309(2) -0.3651(2) 0.0609(11) Uani 1 1 d . . .
C38A C -0.8109(3) -0.8484(3) -0.5001(2) 0.0858(15) Uani 1 1 d . . .
H38A H -0.7789 -0.8464 -0.5398 0.129 Uiso 1 1 calc R . .
H38B H -0.8847 -0.8317 -0.5041 0.129 Uiso 1 1 calc R . .
H38C H -0.8087 -0.8993 -0.4849 0.129 Uiso 1 1 calc R . .
C8B C -0.0306(4) -0.7903(3) -0.7781(3) 0.0910(16) Uani 1 1 d . . .
H8BA H -0.0008 -0.7842 -0.8167 0.109 Uiso 1 1 calc R . .
C9B C -0.0809(4) -0.8659(3) -0.7638(3) 0.1035(19) Uani 1 1 d . . .
H9BA H -0.1487 -0.8707 -0.7876 0.124 Uiso 1 1 calc R . .
H9BB H -0.0331 -0.9057 -0.7769 0.124 Uiso 1 1 calc R . .
C11B C -0.1019(4) -0.8768(3) -0.6960(3) 0.0945(16) Uani 1 1 d . . .
H11C H -0.0347 -0.8879 -0.6731 0.113 Uiso 1 1 calc R . .
H11D H -0.1511 -0.9188 -0.6909 0.113 Uiso 1 1 calc R . .
C12B C -0.1522(3) -0.8036(2) -0.6708(2) 0.0687(12) Uani 1 1 d . . .
H12C H -0.2202 -0.7938 -0.6934 0.082 Uiso 1 1 calc R . .
H12D H -0.1677 -0.8108 -0.6275 0.082 Uiso 1 1 calc R . .
C13B C -0.0779(3) -0.7344(2) -0.67655(18) 0.0570(11) Uani 1 1 d . . .
C14B C -0.0263(3) -0.7330(3) -0.7398(2) 0.0712(14) Uani 1 1 d . . .
C15B C 0.0279(4) -0.6599(3) -0.7584(2) 0.1052(18) Uani 1 1 d . . .
H15C H 0.0923 -0.6520 -0.7320 0.126 Uiso 1 1 calc R . .
H15D H 0.0501 -0.6641 -0.8008 0.126 Uiso 1 1 calc R . .
C16B C -0.0460(4) -0.5924(3) -0.7532(3) 0.0975(16) Uani 1 1 d . . .
H16C H -0.0066 -0.5465 -0.7617 0.117 Uiso 1 1 calc R . .
H16D H -0.1061 -0.5966 -0.7833 0.117 Uiso 1 1 calc R . .
C17B C -0.1479(3) -0.6616(2) -0.67182(18) 0.0539(11) Uani 1 1 d . . .
H17B H -0.2051 -0.6672 -0.7043 0.065 Uiso 1 1 calc R . .
C18B C 0.0129(3) -0.7383(2) -0.62443(19) 0.0758(13) Uani 1 1 d . . .
H18D H 0.0536 -0.7840 -0.6287 0.114 Uiso 1 1 calc R . .
H18E H -0.0191 -0.7376 -0.5847 0.114 Uiso 1 1 calc R . .
H18F H 0.0601 -0.6956 -0.6278 0.114 Uiso 1 1 calc R . .
C19B C -0.0878(4) -0.5892(2) -0.6889(2) 0.0789(14) Uani 1 1 d . . .
H19C H -0.1363 -0.5465 -0.6859 0.095 Uiso 1 1 calc R . .
H19D H -0.0275 -0.5814 -0.6593 0.095 Uiso 1 1 calc R . .
C20B C -0.2089(3) -0.6534(2) -0.61079(18) 0.0546(11) Uani 1 1 d . . .
H20B H -0.2225 -0.7043 -0.5950 0.066 Uiso 1 1 calc R . .
C21B C -0.1498(3) -0.6088(3) -0.5589(2) 0.0825(14) Uani 1 1 d . . .
H21D H -0.0819 -0.6328 -0.5482 0.124 Uiso 1 1 calc R . .
H21E H -0.1935 -0.6075 -0.5231 0.124 Uiso 1 1 calc R . .
H21F H -0.1370 -0.5582 -0.5727 0.124 Uiso 1 1 calc R . .
C22B C -0.3192(3) -0.6169(2) -0.62750(18) 0.0591(11) Uani 1 1 d . . .
H22C H -0.3083 -0.5655 -0.6415 0.071 Uiso 1 1 calc R . .
H22D H -0.3550 -0.6449 -0.6611 0.071 Uiso 1 1 calc R . .
O23B O -0.38664(19) -0.61660(13) -0.57443(13) 0.0604(7) Uani 1 1 d . . .
C24B C -0.4066(3) -0.5490(2) -0.54847(19) 0.0502(10) Uani 1 1 d . . .
O25B O -0.3731(2) -0.48884(14) -0.56730(13) 0.0655(8) Uani 1 1 d . . .
N26B N -0.4675(2) -0.55869(16) -0.49927(15) 0.0549(8) Uani 1 1 d . . .
H26B H -0.4942 -0.6025 -0.4918 0.066 Uiso 1 1 calc R . .
C27B C -0.4889(3) -0.4959(2) -0.45835(18) 0.0550(10) Uani 1 1 d . . .
H27B H -0.5031 -0.4509 -0.4839 0.066 Uiso 1 1 calc R . .
C28B C -0.3942(3) -0.4790(2) -0.41315(17) 0.0523(10) Uani 1 1 d . . .
C29B C -0.3152(3) -0.5323(2) -0.4011(2) 0.0658(12) Uani 1 1 d . . .
H29B H -0.3196 -0.5782 -0.4220 0.079 Uiso 1 1 calc R . .
C30B C -0.2294(4) -0.5201(3) -0.3589(2) 0.0829(14) Uani 1 1 d . . .
H30B H -0.1781 -0.5577 -0.3512 0.099 Uiso 1 1 calc R . .
C31B C -0.2209(4) -0.4539(3) -0.3295(2) 0.0852(15) Uani 1 1 d . . .
H31B H -0.1624 -0.4462 -0.3017 0.102 Uiso 1 1 calc R . .
C32B C -0.2969(4) -0.3955(3) -0.3388(2) 0.0706(13) Uani 1 1 d . . .
C33B C -0.2894(5) -0.3234(3) -0.3099(2) 0.0898(16) Uani 1 1 d . . .
H33B H -0.2321 -0.3142 -0.2816 0.108 Uiso 1 1 calc R . .
C34B C -0.3615(6) -0.2681(3) -0.3216(3) 0.0999(18) Uani 1 1 d . . .
H34B H -0.3546 -0.2226 -0.3003 0.120 Uiso 1 1 calc R . .
C35B C -0.4458(5) -0.2777(3) -0.3648(3) 0.0911(15) Uani 1 1 d . . .
H35B H -0.4931 -0.2382 -0.3741 0.109 Uiso 1 1 calc R . .
C36B C -0.4593(4) -0.3479(2) -0.3946(2) 0.0703(12) Uani 1 1 d . . .
H36B H -0.5176 -0.3549 -0.4227 0.084 Uiso 1 1 calc R . .
C37B C -0.3863(3) -0.4079(2) -0.38280(18) 0.0567(11) Uani 1 1 d . . .
C38B C -0.5927(3) -0.5151(2) -0.42417(19) 0.0704(12) Uani 1 1 d . . .
H38D H -0.6506 -0.5254 -0.4540 0.106 Uiso 1 1 calc R . .
H38E H -0.6121 -0.4730 -0.3988 0.106 Uiso 1 1 calc R . .
H38F H -0.5800 -0.5587 -0.3984 0.106 Uiso 1 1 calc R . .
C8C C -0.4788(4) -1.1845(3) 0.2782(2) 0.0824(15) Uani 1 1 d . . .
H8CA H -0.5144 -1.1753 0.3145 0.099 Uiso 1 1 calc R . .
C9C C -0.4340(4) -1.2607(3) 0.2705(2) 0.0873(16) Uani 1 1 d . . .
H9CA H -0.4866 -1.2978 0.2830 0.105 Uiso 1 1 calc R . .
H9CB H -0.3696 -1.2663 0.2973 0.105 Uiso 1 1 calc R . .
C11C C -0.4056(4) -1.2757(2) 0.2040(2) 0.0788(14) Uani 1 1 d . . .
H11E H -0.4710 -1.2855 0.1789 0.095 Uiso 1 1 calc R . .
H11F H -0.3594 -1.3199 0.2023 0.095 Uiso 1 1 calc R . .
C12C C -0.3473(3) -1.2075(2) 0.1785(2) 0.0624(12) Uani 1 1 d . . .
H12E H -0.3259 -1.2187 0.1367 0.075 Uiso 1 1 calc R . .
H12F H -0.2820 -1.1983 0.2038 0.075 Uiso 1 1 calc R . .
C13C C -0.4171(3) -1.1355(2) 0.17699(17) 0.0475(10) Uani 1 1 d . . .
C14C C -0.4733(3) -1.1276(3) 0.2382(2) 0.0603(11) Uani 1 1 d . . .
C15C C -0.5235(4) -1.0524(3) 0.2502(2) 0.0855(14) Uani 1 1 d . . .
H15E H -0.5505 -1.0519 0.2918 0.103 Uiso 1 1 calc R . .
H15F H -0.5845 -1.0447 0.2212 0.103 Uiso 1 1 calc R . .
C16C C -0.4436(4) -0.9883(3) 0.2438(2) 0.0839(14) Uani 1 1 d . . .
H16E H -0.4796 -0.9404 0.2500 0.101 Uiso 1 1 calc R . .
H16F H -0.3854 -0.9931 0.2751 0.101 Uiso 1 1 calc R . .
C17C C -0.3412(3) -1.06573(19) 0.16849(17) 0.0473(9) Uani 1 1 d . . .
H17C H -0.2851 -1.0700 0.2018 0.057 Uiso 1 1 calc R . .
C18C C -0.5034(3) -1.1421(2) 0.12364(18) 0.0655(11) Uani 1 1 d . . .
H18G H -0.5485 -1.0980 0.1229 0.098 Uiso 1 1 calc R . .
H18H H -0.5471 -1.1861 0.1299 0.098 Uiso 1 1 calc R . .
H18I H -0.4685 -1.1465 0.0849 0.098 Uiso 1 1 calc R . .
C19C C -0.3981(3) -0.9903(2) 0.1801(2) 0.0691(12) Uani 1 1 d . . .
H19E H -0.3468 -0.9492 0.1762 0.083 Uiso 1 1 calc R . .
H19F H -0.4561 -0.9831 0.1490 0.083 Uiso 1 1 calc R . .
C20C C -0.2792(3) -1.0634(2) 0.10780(17) 0.0483(9) Uani 1 1 d . . .
H20C H -0.2659 -1.1156 0.0952 0.058 Uiso 1 1 calc R . .
C21C C -0.3343(3) -1.0226(2) 0.05250(17) 0.0646(11) Uani 1 1 d . . .
H21G H -0.4031 -1.0457 0.0426 0.097 Uiso 1 1 calc R . .
H21H H -0.2895 -1.0260 0.0173 0.097 Uiso 1 1 calc R . .
H21I H -0.3449 -0.9705 0.0628 0.097 Uiso 1 1 calc R . .
C22C C -0.1702(3) -1.0265(2) 0.12206(18) 0.0561(10) Uani 1 1 d . . .
H22E H -0.1816 -0.9755 0.1368 0.067 Uiso 1 1 calc R . .
H22F H -0.1323 -1.0544 0.1550 0.067 Uiso 1 1 calc R . .
O23C O -0.10374(18) -1.02394(13) 0.06867(12) 0.0547(7) Uani 1 1 d . . .
C24C C -0.0917(3) -0.9554(2) 0.04075(19) 0.0471(10) Uani 1 1 d . . .
O25C O -0.1254(2) -0.89717(14) 0.05977(13) 0.0609(7) Uani 1 1 d . . .
N26C N -0.0358(2) -0.96418(16) -0.01069(15) 0.0524(8) Uani 1 1 d . . .
H26C H -0.0100 -1.0079 -0.0192 0.063 Uiso 1 1 calc R . .
C27C C -0.0179(3) -0.9013(2) -0.05232(18) 0.0519(10) Uani 1 1 d . . .
H27C H -0.0065 -0.8558 -0.0269 0.062 Uiso 1 1 calc R . .
C28C C -0.1127(3) -0.8863(2) -0.09778(19) 0.0570(11) Uani 1 1 d . . .
C29C C -0.1833(4) -0.9427(2) -0.1132(2) 0.0900(16) Uani 1 1 d . . .
H29C H -0.1742 -0.9899 -0.0949 0.108 Uiso 1 1 calc R . .
C30C C -0.2710(4) -0.9307(3) -0.1570(3) 0.110(2) Uani 1 1 d . . .
H30C H -0.3186 -0.9701 -0.1665 0.132 Uiso 1 1 calc R . .
C31C C -0.2854(4) -0.8651(3) -0.1839(2) 0.0967(17) Uani 1 1 d . . .
H31C H -0.3426 -0.8587 -0.2128 0.116 Uiso 1 1 calc R . .
C32C C -0.2166(4) -0.8044(3) -0.1701(2) 0.0681(12) Uani 1 1 d . . .
C33C C -0.2341(4) -0.7342(3) -0.1969(2) 0.0851(15) Uani 1 1 d . . .
H33C H -0.2917 -0.7276 -0.2255 0.102 Uiso 1 1 calc R . .
C34C C -0.1686(5) -0.6749(3) -0.1820(3) 0.0909(16) Uani 1 1 d . . .
H34C H -0.1801 -0.6284 -0.2012 0.109 Uiso 1 1 calc R . .
C35C C -0.0824(4) -0.6839(2) -0.1371(2) 0.0809(14) Uani 1 1 d . . .
H35C H -0.0393 -0.6427 -0.1258 0.097 Uiso 1 1 calc R . .
C36C C -0.0621(3) -0.7522(2) -0.11033(19) 0.0624(11) Uani 1 1 d . . .
H36C H -0.0040 -0.7575 -0.0819 0.075 Uiso 1 1 calc R . .
C37C C -0.1282(3) -0.8153(2) -0.12525(19) 0.0554(10) Uani 1 1 d . . .
C38C C 0.0858(3) -0.9158(2) -0.0869(2) 0.0736(13) Uani 1 1 d . . .
H38G H 0.1449 -0.9240 -0.0575 0.110 Uiso 1 1 calc R . .
H38H H 0.1011 -0.8728 -0.1122 0.110 Uiso 1 1 calc R . .
H38I H 0.0762 -0.9596 -0.1128 0.110 Uiso 1 1 calc R . .
C8D C 0.3120(3) -0.9848(2) 0.04546(19) 0.0608(11) Uani 1 1 d . . .
H8DA H 0.3490 -1.0163 0.0191 0.073 Uiso 1 1 calc R . .
C9D C 0.2231(3) -1.0203(2) 0.0795(2) 0.0715(12) Uani 1 1 d . . .
H9DA H 0.2469 -1.0689 0.0957 0.086 Uiso 1 1 calc R . .
H9DB H 0.1613 -1.0288 0.0511 0.086 Uiso 1 1 calc R . .
C11D C 0.1901(3) -0.9706(2) 0.1321(2) 0.0762(13) Uani 1 1 d . . .
H11G H 0.2419 -0.9760 0.1668 0.091 Uiso 1 1 calc R . .
H11H H 0.1198 -0.9864 0.1456 0.091 Uiso 1 1 calc R . .
C12D C 0.1849(3) -0.8884(2) 0.1119(2) 0.0611(11) Uani 1 1 d . . .
H12G H 0.1606 -0.8582 0.1461 0.073 Uiso 1 1 calc R . .
H12H H 0.1316 -0.8835 0.0778 0.073 Uiso 1 1 calc R . .
C13D C 0.2947(3) -0.85677(19) 0.09103(18) 0.0486(10) Uani 1 1 d . . .
C14D C 0.3445(3) -0.9141(2) 0.04818(18) 0.0498(10) Uani 1 1 d . . .
C15D C 0.4354(3) -0.8864(2) 0.0096(2) 0.0655(12) Uani 1 1 d . . .
H15G H 0.4977 -0.8743 0.0366 0.079 Uiso 1 1 calc R . .
H15H H 0.4563 -0.9261 -0.0184 0.079 Uiso 1 1 calc R . .
C16D C 0.4022(3) -0.8176(2) -0.0272(2) 0.0677(12) Uani 1 1 d . . .
H16G H 0.3424 -0.8299 -0.0559 0.081 Uiso 1 1 calc R . .
H16H H 0.4622 -0.8001 -0.0510 0.081 Uiso 1 1 calc R . .
C17D C 0.2734(3) -0.78098(18) 0.05627(17) 0.0470(10) Uani 1 1 d . . .
H17D H 0.2136 -0.7914 0.0263 0.056 Uiso 1 1 calc R . .
C18D C 0.3729(3) -0.8459(2) 0.14781(19) 0.0712(12) Uani 1 1 d . . .
H18J H 0.4403 -0.8261 0.1346 0.107 Uiso 1 1 calc R . .
H18K H 0.3852 -0.8937 0.1679 0.107 Uiso 1 1 calc R . .
H18L H 0.3417 -0.8113 0.1763 0.107 Uiso 1 1 calc R . .
C19D C 0.3685(3) -0.7561(2) 0.0171(2) 0.0631(12) Uani 1 1 d . . .
H19G H 0.3476 -0.7114 -0.0066 0.076 Uiso 1 1 calc R . .
H19H H 0.4297 -0.7429 0.0445 0.076 Uiso 1 1 calc R . .
C20D C 0.2327(3) -0.7168(2) 0.09740(19) 0.0560(11) Uani 1 1 d . . .
H20D H 0.2004 -0.7405 0.1333 0.067 Uiso 1 1 calc R . .
C21D C 0.3187(3) -0.6602(2) 0.1229(2) 0.0837(15) Uani 1 1 d . . .
H21J H 0.2847 -0.6231 0.1480 0.125 Uiso 1 1 calc R . .
H21K H 0.3521 -0.6357 0.0889 0.125 Uiso 1 1 calc R . .
H21L H 0.3728 -0.6867 0.1476 0.125 Uiso 1 1 calc R . .
C22D C 0.1452(3) -0.66872(19) 0.0653(2) 0.0594(11) Uani 1 1 d . . .
H22G H 0.1297 -0.6250 0.0906 0.071 Uiso 1 1 calc R . .
H22H H 0.1691 -0.6512 0.0255 0.071 Uiso 1 1 calc R . .
O23D O 0.04884(17) -0.71534(12) 0.05659(12) 0.0544(7) Uani 1 1 d . . .
C24D C -0.0451(3) -0.6766(2) 0.05250(16) 0.0425(9) Uani 1 1 d . . .
O25D O -0.05085(18) -0.60890(13) 0.05178(13) 0.0622(8) Uani 1 1 d . . .
N26D N -0.1296(2) -0.72396(16) 0.05039(14) 0.0488(8) Uani 1 1 d . . .
H26D H -0.1182 -0.7719 0.0515 0.059 Uiso 1 1 calc R . .
C27D C -0.2412(3) -0.6955(2) 0.04619(18) 0.0498(10) Uani 1 1 d . . .
H27D H -0.2387 -0.6426 0.0331 0.060 Uiso 1 1 calc R . .
C28D C -0.2941(2) -0.6983(2) 0.10837(17) 0.0433(9) Uani 1 1 d . . .
C29D C -0.3105(3) -0.7667(2) 0.13534(19) 0.0540(10) Uani 1 1 d . . .
H29D H -0.2840 -0.8099 0.1168 0.065 Uiso 1 1 calc R . .
C30D C -0.3662(3) -0.7736(2) 0.1903(2) 0.0617(11) Uani 1 1 d . . .
H30D H -0.3742 -0.8206 0.2088 0.074 Uiso 1 1 calc R . .
C31D C -0.4091(3) -0.7097(3) 0.21662(19) 0.0586(11) Uani 1 1 d . . .
H31D H -0.4495 -0.7146 0.2518 0.070 Uiso 1 1 calc R . .
C32D C -0.3934(3) -0.6376(2) 0.19161(18) 0.0485(10) Uani 1 1 d . . .
C33D C -0.4343(3) -0.5724(3) 0.2188(2) 0.0733(13) Uani 1 1 d . . .
H33D H -0.4773 -0.5774 0.2529 0.088 Uiso 1 1 calc R . .
C34D C -0.4137(4) -0.5027(3) 0.1975(3) 0.0946(16) Uani 1 1 d . . .
H34D H -0.4412 -0.4603 0.2168 0.114 Uiso 1 1 calc R . .
C35D C -0.3495(5) -0.4953(3) 0.1452(3) 0.0974(17) Uani 1 1 d . . .
H35D H -0.3340 -0.4475 0.1301 0.117 Uiso 1 1 calc R . .
C36D C -0.3104(3) -0.5570(2) 0.1169(2) 0.0690(12) Uani 1 1 d . . .
H36D H -0.2676 -0.5507 0.0829 0.083 Uiso 1 1 calc R . .
C37D C -0.3328(3) -0.6313(2) 0.13776(18) 0.0469(10) Uani 1 1 d . . .
C38D C -0.3043(3) -0.7395(2) -0.00385(19) 0.0732(13) Uani 1 1 d . . .
H38J H -0.2687 -0.7351 -0.0424 0.110 Uiso 1 1 calc R . .
H38K H -0.3763 -0.7194 -0.0086 0.110 Uiso 1 1 calc R . .
H38L H -0.3078 -0.7917 0.0079 0.110 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'
N N 0.0061 0.0033 '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'
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
_geom_angle_publ_flag
C14A C8A C9A 124.5(6) . . ?
C11A C9A C8A 112.5(5) . . ?
C9A C11A C12A 110.9(5) . . ?
C11A C12A C13A 113.6(4) . . ?
C14A C13A C18A 109.2(4) . . ?
C14A C13A C17A 110.0(4) . . ?
C18A C13A C17A 111.5(4) . . ?
C14A C13A C12A 109.0(4) . . ?
C18A C13A C12A 109.1(4) . . ?
C17A C13A C12A 108.0(3) . . ?
C8A C14A C15A 119.2(5) . . ?
C8A C14A C13A 124.0(5) . . ?
C15A C14A C13A 116.8(4) . . ?
C14A C15A C16A 110.4(4) . . ?
C19A C16A C15A 110.0(4) . . ?
C19A C17A C20A 111.7(3) . . ?
C19A C17A C13A 112.1(3) . . ?
C20A C17A C13A 115.5(4) . . ?
C16A C19A C17A 112.3(3) . . ?
C22A C20A C21A 108.1(3) . . ?
C22A C20A C17A 110.8(3) . . ?
C21A C20A C17A 115.8(3) . . ?
O23A C22A C20A 109.1(3) . . ?
C24A O23A C22A 116.5(3) . . ?
O25A C24A N26A 125.1(4) . . ?
O25A C24A O23A 123.2(4) . . ?
N26A C24A O23A 111.7(3) . . ?
C24A N26A C27A 122.3(3) . . ?
N26A C27A C38A 109.8(3) . . ?
N26A C27A C28A 111.4(3) . . ?
C38A C27A C28A 111.2(3) . . ?
C29A C28A C37A 119.0(4) . . ?
C29A C28A C27A 119.3(4) . . ?
C37A C28A C27A 121.8(4) . . ?
C28A C29A C30A 122.4(4) . . ?
C31A C30A C29A 119.7(5) . . ?
C30A C31A C32A 119.5(5) . . ?
C31A C32A C33A 120.3(5) . . ?
C31A C32A C37A 121.6(4) . . ?
C33A C32A C37A 118.0(5) . . ?
C34A C33A C32A 121.7(6) . . ?
C33A C34A C35A 120.5(5) . . ?
C36A C35A C34A 120.2(6) . . ?
C35A C36A C37A 121.1(5) . . ?
C36A C37A C28A 123.9(4) . . ?
C36A C37A C32A 118.4(4) . . ?
C28A C37A C32A 117.7(4) . . ?
C14B C8B C9B 124.2(5) . . ?
C11B C9B C8B 113.6(4) . . ?
C9B C11B C12B 108.8(4) . . ?
C13B C12B C11B 112.9(4) . . ?
C14B C13B C12B 110.9(3) . . ?
C14B C13B C18B 109.3(3) . . ?
C12B C13B C18B 108.8(3) . . ?
C14B C13B C17B 107.3(3) . . ?
C12B C13B C17B 108.5(3) . . ?
C18B C13B C17B 112.0(3) . . ?
C8B C14B C15B 120.1(5) . . ?
C8B C14B C13B 122.9(5) . . ?
C15B C14B C13B 117.0(4) . . ?
C16B C15B C14B 112.3(4) . . ?
C19B C16B C15B 109.3(4) . . ?
C19B C17B C20B 112.5(3) . . ?
C19B C17B C13B 113.5(3) . . ?
C20B C17B C13B 115.1(3) . . ?
C16B C19B C17B 112.2(4) . . ?
C21B C20B C22B 110.3(3) . . ?
C21B C20B C17B 115.8(3) . . ?
C22B C20B C17B 107.3(3) . . ?
O23B C22B C20B 110.6(3) . . ?
C24B O23B C22B 117.1(3) . . ?
O25B C24B N26B 125.9(4) . . ?
O25B C24B O23B 124.5(4) . . ?
N26B C24B O23B 109.6(4) . . ?
C24B N26B C27B 120.5(3) . . ?
N26B C27B C28B 112.7(3) . . ?
N26B C27B C38B 107.4(3) . . ?
C28B C27B C38B 111.7(3) . . ?
C29B C28B C37B 119.1(4) . . ?
C29B C28B C27B 120.5(3) . . ?
C37B C28B C27B 120.4(3) . . ?
C28B C29B C30B 122.4(4) . . ?
C31B C30B C29B 119.5(4) . . ?
C30B C31B C32B 122.6(4) . . ?
C31B C32B C33B 124.5(5) . . ?
C31B C32B C37B 118.1(4) . . ?
C33B C32B C37B 117.3(5) . . ?
C34B C33B C32B 122.8(5) . . ?
C33B C34B C35B 121.0(6) . . ?
C34B C35B C36B 119.4(5) . . ?
C35B C36B C37B 121.3(4) . . ?
C36B C37B C28B 123.6(4) . . ?
C36B C37B C32B 118.1(4) . . ?
C28B C37B C32B 118.3(4) . . ?
C14C C8C C9C 126.4(5) . . ?
C8C C9C C11C 111.8(4) . . ?
C9C C11C C12C 109.6(4) . . ?
C11C C12C C13C 113.0(3) . . ?
C14C C13C C12C 109.5(3) . . ?
C14C C13C C18C 109.1(3) . . ?
C12C C13C C18C 108.8(3) . . ?
C14C C13C C17C 109.0(3) . . ?
C12C C13C C17C 108.5(3) . . ?
C18C C13C C17C 111.9(3) . . ?
C8C C14C C15C 122.0(5) . . ?
C8C C14C C13C 122.0(4) . . ?
C15C C14C C13C 116.0(4) . . ?
C14C C15C C16C 112.0(4) . . ?
C19C C16C C15C 109.6(4) . . ?
C19C C17C C20C 111.2(3) . . ?
C19C C17C C13C 112.7(3) . . ?
C20C C17C C13C 116.2(3) . . ?
C16C C19C C17C 111.1(3) . . ?
C22C C20C C21C 108.6(3) . . ?
C22C C20C C17C 107.9(3) . . ?
C21C C20C C17C 116.9(3) . . ?
O23C C22C C20C 112.5(3) . . ?
C24C O23C C22C 117.2(3) . . ?
O25C C24C N26C 125.8(4) . . ?
O25C C24C O23C 124.8(4) . . ?
N26C C24C O23C 109.4(3) . . ?
C24C N26C C27C 121.3(3) . . ?
N26C C27C C28C 113.5(3) . . ?
N26C C27C C38C 108.9(3) . . ?
C28C C27C C38C 110.7(3) . . ?
C29C C28C C37C 118.8(4) . . ?
C29C C28C C27C 120.1(4) . . ?
C37C C28C C27C 121.1(4) . . ?
C28C C29C C30C 121.2(4) . . ?
C31C C30C C29C 120.8(5) . . ?
C30C C31C C32C 121.2(5) . . ?
C33C C32C C31C 121.3(5) . . ?
C33C C32C C37C 120.1(5) . . ?
C31C C32C C37C 118.6(4) . . ?
C34C C33C C32C 121.0(5) . . ?
C33C C34C C35C 119.9(4) . . ?
C36C C35C C34C 120.7(5) . . ?
C35C C36C C37C 120.8(4) . . ?
C28C C37C C36C 123.1(4) . . ?
C28C C37C C32C 119.4(4) . . ?
C36C C37C C32C 117.5(4) . . ?
C14D C8D C9D 127.7(4) . . ?
C8D C9D C11D 110.7(3) . . ?
C9D C11D C12D 110.7(4) . . ?
C11D C12D C13D 113.7(3) . . ?
C14D C13D C18D 108.0(3) . . ?
C14D C13D C12D 108.4(3) . . ?
C18D C13D C12D 110.0(3) . . ?
C14D C13D C17D 110.4(3) . . ?
C18D C13D C17D 111.4(3) . . ?
C12D C13D C17D 108.6(3) . . ?
C8D C14D C15D 121.3(4) . . ?
C8D C14D C13D 122.1(4) . . ?
C15D C14D C13D 116.6(3) . . ?
C16D C15D C14D 111.2(3) . . ?
C15D C16D C19D 109.0(4) . . ?
C20D C17D C19D 112.4(3) . . ?
C20D C17D C13D 114.3(3) . . ?
C19D C17D C13D 113.2(3) . . ?
C16D C19D C17D 112.1(3) . . ?
C22D C20D C17D 113.2(3) . . ?
C22D C20D C21D 105.4(3) . . ?
C17D C20D C21D 116.6(3) . . ?
O23D C22D C20D 107.7(3) . . ?
C24D O23D C22D 114.7(3) . . ?
O25D C24D N26D 125.4(3) . . ?
O25D C24D O23D 124.0(3) . . ?
N26D C24D O23D 110.6(3) . . ?
C24D N26D C27D 121.1(3) . . ?
N26D C27D C28D 111.9(3) . . ?
N26D C27D C38D 108.8(3) . . ?
C28D C27D C38D 112.5(3) . . ?
C29D C28D C37D 119.2(4) . . ?
C29D C28D C27D 118.9(3) . . ?
C37D C28D C27D 121.8(3) . . ?
C28D C29D C30D 121.8(4) . . ?
C31D C30D C29D 119.1(4) . . ?
C30D C31D C32D 121.8(4) . . ?
C33D C32D C31D 122.1(4) . . ?
C33D C32D C37D 119.6(4) . . ?
C31D C32D C37D 118.3(4) . . ?
C34D C33D C32D 122.5(5) . . ?
C33D C34D C35D 118.6(5) . . ?
C36D C35D C34D 120.7(5) . . ?
C35D C36D C37D 121.8(4) . . ?
C32D C37D C36D 116.7(4) . . ?
C32D C37D C28D 119.7(4) . . ?
C36D C37D C28D 123.5(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C8A C14A 1.318(6) . ?
C8A C9A 1.503(7) . ?
C9A C11A 1.491(8) . ?
C11A C12A 1.513(7) . ?
C12A C13A 1.555(6) . ?
C13A C14A 1.517(6) . ?
C13A C18A 1.533(5) . ?
C13A C17A 1.548(5) . ?
C14A C15A 1.498(6) . ?
C15A C16A 1.506(5) . ?
C16A C19A 1.503(6) . ?
C17A C19A 1.536(5) . ?
C17A C20A 1.539(5) . ?
C20A C22A 1.512(5) . ?
C20A C21A 1.531(5) . ?
C22A O23A 1.439(4) . ?
O23A C24A 1.347(4) . ?
C24A O25A 1.222(4) . ?
C24A N26A 1.321(4) . ?
N26A C27A 1.472(4) . ?
C27A C38A 1.531(5) . ?
C27A C28A 1.532(5) . ?
C28A C29A 1.375(5) . ?
C28A C37A 1.409(5) . ?
C29A C30A 1.402(6) . ?
C30A C31A 1.352(6) . ?
C31A C32A 1.399(6) . ?
C32A C33A 1.407(6) . ?
C32A C37A 1.419(6) . ?
C33A C34A 1.327(7) . ?
C34A C35A 1.401(8) . ?
C35A C36A 1.342(7) . ?
C36A C37A 1.408(6) . ?
C8B C14B 1.309(6) . ?
C8B C9B 1.514(7) . ?
C9B C11B 1.509(7) . ?
C11B C12B 1.545(5) . ?
C12B C13B 1.539(5) . ?
C13B C14B 1.530(6) . ?
C13B C18B 1.557(5) . ?
C13B C17B 1.560(5) . ?
C14B C15B 1.520(7) . ?
C15B C16B 1.511(6) . ?
C16B C19B 1.502(6) . ?
C17B C19B 1.535(5) . ?
C17B C20B 1.551(5) . ?
C20B C21B 1.531(5) . ?
C20B C22B 1.538(5) . ?
C22B O23B 1.444(4) . ?
O23B C24B 1.348(4) . ?
C24B O25B 1.219(4) . ?
C24B N26B 1.338(5) . ?
N26B C27B 1.451(4) . ?
C27B C28B 1.522(5) . ?
C27B C38B 1.545(5) . ?
C28B C29B 1.375(5) . ?
C28B C37B 1.421(5) . ?
C29B C30B 1.386(5) . ?
C30B C31B 1.334(6) . ?
C31B C32B 1.407(6) . ?
C32B C33B 1.423(6) . ?
C32B C37B 1.444(5) . ?
C33B C34B 1.341(7) . ?
C34B C35B 1.379(7) . ?
C35B C36B 1.406(6) . ?
C36B C37B 1.411(5) . ?
C8C C14C 1.330(6) . ?
C8C C9C 1.471(6) . ?
C9C C11C 1.514(6) . ?
C11C C12C 1.521(5) . ?
C12C C13C 1.540(5) . ?
C13C C14C 1.525(5) . ?
C13C C18C 1.541(5) . ?
C13C C17C 1.567(5) . ?
C14C C15C 1.497(6) . ?
C15C C16C 1.514(6) . ?
C16C C19C 1.508(6) . ?
C17C C19C 1.536(5) . ?
C17C C20C 1.545(5) . ?
C20C C22C 1.518(4) . ?
C20C C21C 1.530(5) . ?
C22C O23C 1.443(4) . ?
O23C C24C 1.366(4) . ?
C24C O25C 1.192(4) . ?
C24C N26C 1.341(5) . ?
N26C C27C 1.454(4) . ?
C27C C28C 1.521(5) . ?
C27C C38C 1.532(5) . ?
C28C C29C 1.358(5) . ?
C28C C37C 1.401(5) . ?
C29C C30C 1.424(6) . ?
C30C C31C 1.310(6) . ?
C31C C32C 1.396(6) . ?
C32C C33C 1.384(6) . ?
C32C C37C 1.443(5) . ?
C33C C34C 1.358(6) . ?
C34C C35C 1.420(6) . ?
C35C C36C 1.359(5) . ?
C36C C37C 1.414(5) . ?
C8D C14D 1.315(5) . ?
C8D C9D 1.487(5) . ?
C9D C11D 1.506(6) . ?
C11D C12D 1.520(5) . ?
C12D C13D 1.553(5) . ?
C13D C14D 1.521(5) . ?
C13D C18D 1.541(5) . ?
C13D C17D 1.555(5) . ?
C14D C15D 1.508(5) . ?
C15D C16D 1.502(5) . ?
C16D C19D 1.518(5) . ?
C17D C20D 1.539(5) . ?
C17D C19D 1.541(5) . ?
C20D C22D 1.521(5) . ?
C20D C21D 1.546(5) . ?
C22D O23D 1.456(4) . ?
O23D C24D 1.350(4) . ?
C24D O25D 1.200(4) . ?
C24D N26D 1.339(4) . ?
N26D C27D 1.468(4) . ?
C27D C28D 1.518(5) . ?
C27D C38D 1.520(5) . ?
C28D C29D 1.363(5) . ?
C28D C37D 1.437(5) . ?
C29D C30D 1.402(5) . ?
C30D C31D 1.382(5) . ?
C31D C32D 1.403(5) . ?
C32D C33D 1.400(5) . ?
C32D C37D 1.413(5) . ?
C33D C34D 1.345(6) . ?
C34D C35D 1.413(7) . ?
C35D C36D 1.350(6) . ?
C36D C37D 1.422(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9212089
