#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/48/1504885.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_1504885
loop_
_publ_author_name
'Yao, Pei-Yuan'
'Zhang, Yu'
'Hsung, Richard P.'
'Zhao, Kang'
_publ_section_title
;
 A sequential metal-catalyzed C-N bond formation in the synthesis of
 2-amido-indoles.
;
_journal_issue                   19
_journal_name_full               'Organic letters'
_journal_page_first              4275
_journal_page_last               4278
_journal_paper_doi               10.1021/ol801711p
_journal_volume                  10
_journal_year                    2008
_chemical_absolute_configuration rm
_chemical_formula_sum            'C25.5 H24 N2 O2.5'
_chemical_formula_weight         398.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   19.314(3)
_cell_length_b                   19.314(3)
_cell_length_c                   10.066(2)
_cell_measurement_reflns_used    9204
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      2.1
_cell_volume                     3251.9(10)
_computing_cell_refinement       crystalclear
_computing_data_collection       'Crystalclear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            40986
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.9953
_exptl_absorpt_correction_T_min  0.9890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1266
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(14)
_refine_ls_extinction_coef       0.029(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5167
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0829P)²+0.3867P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1372
_reflns_number_gt                4828
_reflns_number_total             5167
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol801711p_si_003.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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_cell_volume        3251.7(9)
_cod_original_sg_symbol_H-M      P6(1)
_cod_original_formula_sum        'C25.50 H24 N2 O2.50'
_cod_database_code               1504885
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'
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
N1 N 0.86134(9) 0.35998(9) 0.39172(16) 0.0278(3) Uani 1 1 d . . .
N2 N 0.90437(9) 0.26152(9) 0.39718(15) 0.0264(3) Uani 1 1 d . . .
O1 O 0.91629(10) 0.42466(11) 0.19337(16) 0.0445(4) Uani 1 1 d . . .
O2 O 0.79912(10) 0.40791(10) 0.27049(16) 0.0443(4) Uani 1 1 d . . .
C1 C 0.86504(12) 0.39987(12) 0.2780(2) 0.0323(4) Uani 1 1 d . . .
C2 C 0.75179(12) 0.37746(13) 0.3891(2) 0.0346(4) Uani 1 1 d . . .
H2A H 0.6951 0.3403 0.3662 0.042 Uiso 1 1 calc R . .
H2B H 0.7548 0.4218 0.4429 0.042 Uiso 1 1 calc R . .
C3 C 0.78674(11) 0.33329(11) 0.4668(2) 0.0292(4) Uani 1 1 d . . .
H3A H 0.7512 0.2742 0.4570 0.035 Uiso 1 1 calc R . .
C4 C 0.80308(10) 0.35502(11) 0.61210(19) 0.0262(4) Uani 1 1 d . . .
C5 C 0.85272(13) 0.43430(12) 0.6498(2) 0.0351(4) Uani 1 1 d . . .
H5A H 0.8748 0.4748 0.5837 0.042 Uiso 1 1 calc R . .
C6 C 0.87031(14) 0.45488(14) 0.7826(2) 0.0418(5) Uani 1 1 d . . .
H6A H 0.9042 0.5091 0.8073 0.050 Uiso 1 1 calc R . .
C7 C 0.83836(14) 0.39612(17) 0.8786(2) 0.0431(6) Uani 1 1 d . . .
H7A H 0.8505 0.4097 0.9697 0.052 Uiso 1 1 calc R . .
C8 C 0.78878(15) 0.31771(16) 0.8421(2) 0.0462(6) Uani 1 1 d . . .
H8A H 0.7665 0.2775 0.9087 0.055 Uiso 1 1 calc R . .
C9 C 0.77089(13) 0.29662(13) 0.7095(2) 0.0364(5) Uani 1 1 d . . .
H9A H 0.7367 0.2423 0.6856 0.044 Uiso 1 1 calc R . .
C10 C 0.91795(10) 0.33814(11) 0.42728(19) 0.0263(4) Uani 1 1 d . . .
C11 C 0.98594(11) 0.37924(12) 0.50165(19) 0.0291(4) Uani 1 1 d . . .
H11A H 1.0074 0.4319 0.5359 0.035 Uiso 1 1 calc R . .
C12 C 1.01822(11) 0.32759(12) 0.51765(19) 0.0290(4) Uani 1 1 d . . .
C13 C 0.96663(10) 0.25479(11) 0.45305(18) 0.0267(4) Uani 1 1 d . . .
C14 C 0.98134(11) 0.19119(12) 0.4491(2) 0.0324(4) Uani 1 1 d . . .
H14A H 0.9457 0.1424 0.4059 0.039 Uiso 1 1 calc R . .
C15 C 1.05044(12) 0.20223(14) 0.5111(2) 0.0359(4) Uani 1 1 d . . .
H15A H 1.0617 0.1597 0.5106 0.043 Uiso 1 1 calc R . .
C16 C 1.10484(12) 0.27501(14) 0.5751(2) 0.0372(5) Uani 1 1 d . . .
C17 C 1.08790(11) 0.33665(13) 0.5791(2) 0.0342(4) Uani 1 1 d . . .
H17A H 1.1233 0.3852 0.6232 0.041 Uiso 1 1 calc R . .
C18 C 1.18066(15) 0.28509(19) 0.6359(3) 0.0501(6) Uani 1 1 d . . .
H18A H 1.2235 0.3407 0.6259 0.075 Uiso 1 1 calc R . .
H18B H 1.1959 0.2497 0.5908 0.075 Uiso 1 1 calc R . .
H18C H 1.1719 0.2714 0.7305 0.075 Uiso 1 1 calc R . .
C19 C 0.83890(10) 0.20170(11) 0.32211(18) 0.0250(4) Uani 1 1 d . . .
C20 C 0.82760(12) 0.21601(12) 0.1909(2) 0.0306(4) Uani 1 1 d . . .
H20A H 0.8635 0.2654 0.1496 0.037 Uiso 1 1 calc R . .
C21 C 0.76242(12) 0.15644(11) 0.1200(2) 0.0310(4) Uani 1 1 d . . .
H21A H 0.7543 0.1663 0.0305 0.037 Uiso 1 1 calc R . .
C22 C 0.70925(11) 0.08307(11) 0.17765(19) 0.0268(4) Uani 1 1 d . . .
C23 C 0.72288(12) 0.07046(12) 0.3083(2) 0.0317(4) Uani 1 1 d . . .
H23A H 0.6876 0.0207 0.3493 0.038 Uiso 1 1 calc R . .
C24 C 0.78677(11) 0.12870(11) 0.3811(2) 0.0299(4) Uani 1 1 d . . .
H24A H 0.7948 0.1186 0.4705 0.036 Uiso 1 1 calc R . .
C25 C 0.63848(12) 0.02077(12) 0.1003(2) 0.0354(4) Uani 1 1 d . . .
H25A H 0.6195 -0.0319 0.1406 0.053 Uiso 1 1 calc R . .
H25B H 0.6545 0.0200 0.0082 0.053 Uiso 1 1 calc R . .
H25C H 0.5955 0.0337 0.1020 0.053 Uiso 1 1 calc R . .
O3 O -0.0694(5) -0.1636(6) 0.4470(10) 0.087(3) Uani 0.25 1 d PDU A 1
H3 H -0.0341 -0.1165 0.4745 0.131 Uiso 0.25 1 d PR A 1
C26 C -0.1459(6) -0.1637(7) 0.4349(10) 0.046(2) Uani 0.25 1 d PDU A 1
H26A H -0.1775 -0.1998 0.3654 0.069 Uiso 0.25 1 d PR A 1
H26B H -0.1743 -0.1810 0.5175 0.069 Uiso 0.25 1 d PR A 1
H26C H -0.1359 -0.1109 0.4143 0.069 Uiso 0.25 1 d PR A 1
O4 O 0.0091(9) -0.1019(10) 0.5655(19) 0.056(4) Uani 0.13 1 d PDU . 2
H4 H -0.0176 -0.1019 0.4987 0.084 Uiso 0.13 1 d PR . 2
C27 C 0.0248(17) -0.0351(12) 0.651(2) 0.068(6) Uani 0.13 1 d PDU . 2
H27A H 0.0728 -0.0188 0.7013 0.102 Uiso 0.13 1 d PR . 2
H27B H 0.0309 0.0087 0.5976 0.102 Uiso 0.13 1 d PR . 2
H27C H -0.0194 -0.0511 0.7109 0.102 Uiso 0.13 1 d PR . 2
O5 O 0.0189(12) -0.0696(12) 0.5080(19) 0.065(5) Uani 0.13 1 d PDU . 3
H5 H 0.0109 -0.0781 0.4250 0.098 Uiso 0.13 1 d PR . 3
C28 C -0.0076(16) -0.0159(14) 0.548(3) 0.065(6) Uani 0.13 1 d PDU . 3
H28A H 0.0387 0.0320 0.5790 0.098 Uiso 0.13 1 d PR . 3
H28B H -0.0322 -0.0030 0.4771 0.098 Uiso 0.13 1 d PR . 3
H28C H -0.0449 -0.0395 0.6202 0.098 Uiso 0.13 1 d PR . 3
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
C1 N1 C10 123.84(16) . .
C1 N1 C3 113.26(16) . .
C10 N1 C3 122.53(16) . .
C13 N2 C10 107.30(14) . .
C13 N2 C19 126.49(16) . .
C10 N2 C19 126.21(15) . .
C1 O2 C2 110.31(16) . .
O1 C1 O2 123.0(2) . .
O1 C1 N1 128.15(19) . .
O2 C1 N1 108.89(18) . .
O2 C2 C3 106.44(16) . .
O2 C2 H2A 110.4 . .
C3 C2 H2A 110.4 . .
O2 C2 H2B 110.4 . .
C3 C2 H2B 110.4 . .
H2A C2 H2B 108.6 . .
N1 C3 C4 111.57(15) . .
N1 C3 C2 99.72(15) . .
C4 C3 C2 115.23(16) . .
N1 C3 H3A 110.0 . .
C4 C3 H3A 110.0 . .
C2 C3 H3A 110.0 . .
C9 C4 C5 118.98(19) . .
C9 C4 C3 120.85(17) . .
C5 C4 C3 120.14(17) . .
C6 C5 C4 120.8(2) . .
C6 C5 H5A 119.6 . .
C4 C5 H5A 119.6 . .
C7 C6 C5 119.6(2) . .
C7 C6 H6A 120.2 . .
C5 C6 H6A 120.2 . .
C8 C7 C6 119.8(2) . .
C8 C7 H7A 120.1 . .
C6 C7 H7A 120.1 . .
C7 C8 C9 120.9(2) . .
C7 C8 H8A 119.6 . .
C9 C8 H8A 119.6 . .
C4 C9 C8 119.8(2) . .
C4 C9 H9A 120.1 . .
C8 C9 H9A 120.1 . .
C11 C10 N2 110.46(16) . .
C11 C10 N1 129.21(18) . .
N2 C10 N1 120.05(15) . .
C10 C11 C12 106.53(17) . .
C10 C11 H11A 126.7 . .
C12 C11 H11A 126.7 . .
C17 C12 C13 118.69(19) . .
C17 C12 C11 133.39(19) . .
C13 C12 C11 107.89(16) . .
N2 C13 C14 129.63(17) . .
N2 C13 C12 107.80(16) . .
C14 C13 C12 122.55(17) . .
C15 C14 C13 117.10(19) . .
C15 C14 H14A 121.4 . .
C13 C14 H14A 121.4 . .
C14 C15 C16 122.3(2) . .
C14 C15 H15A 118.9 . .
C16 C15 H15A 118.9 . .
C17 C16 C15 119.22(18) . .
C17 C16 C18 120.6(2) . .
C15 C16 C18 120.1(2) . .
C16 C17 C12 120.14(19) . .
C16 C17 H17A 119.9 . .
C12 C17 H17A 119.9 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 C24 120.08(17) . .
C20 C19 N2 120.36(17) . .
C24 C19 N2 119.55(16) . .
C19 C20 C21 119.09(18) . .
C19 C20 H20A 120.5 . .
C21 C20 H20A 120.5 . .
C22 C21 C20 121.64(18) . .
C22 C21 H21A 119.2 . .
C20 C21 H21A 119.2 . .
C23 C22 C21 117.73(17) . .
C23 C22 C25 121.67(18) . .
C21 C22 C25 120.59(18) . .
C22 C23 C24 121.77(18) . .
C22 C23 H23A 119.1 . .
C24 C23 H23A 119.1 . .
C19 C24 C23 119.67(18) . .
C19 C24 H24A 120.2 . .
C23 C24 H24A 120.2 . .
C22 C25 H25A 109.5 . .
C22 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C22 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C26 O3 H3 106.7 . .
C26 O3 H4 111.4 . .
H3 O3 H4 8.2 . .
O3 C26 H26A 109.3 . .
O3 C26 H26B 109.0 . .
H26A C26 H26B 109.5 . .
O3 C26 H26C 110.2 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C27 O4 C27 77.7(15) . 5_554
C27 O4 H3 118.9 . .
C27 O4 H3 41.9 5_554 .
C27 O4 H4 109.2 . .
C27 O4 H4 31.5 5_554 .
H3 O4 H4 12.0 . .
O4 C27 O4 117.4(17) . 6
O4 C27 C27 55.8(16) . 5_554
O4 C27 C27 150.1(12) 6 5_554
O4 C27 C27 153.0(18) . 6
O4 C27 C27 46.5(5) 6 6
C27 C27 C27 150.2(5) 5_554 6
O4 C27 H27A 110.0 . .
O4 C27 H27A 10.0 6 .
C27 C27 H27A 152.5 5_554 .
C27 C27 H27A 50.4 6 .
O4 C27 H27B 109.2 . .
O4 C27 H27B 100.0 6 .
C27 C27 H27B 62.0 5_554 .
C27 C27 H27B 96.1 6 .
H27A C27 H27B 109.5 . .
O4 C27 H27C 109.2 . .
O4 C27 H27C 111.1 6 .
C27 C27 H27C 97.9 5_554 .
C27 C27 H27C 69.1 6 .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O4 C27 H28A 112.1 . .
O4 C27 H28A 95.8 6 .
C27 C27 H28A 66.1 5_554 .
C27 C27 H28A 92.7 6 .
H27A C27 H28A 105.3 . .
H27B C27 H28A 4.2 . .
H27C C27 H28A 110.7 . .
O4 C27 H28C 92.8 . .
O4 C27 H28C 149.8 6 .
C27 C27 H28C 48.3 5_554 .
C27 C27 H28C 106.0 6 .
H27A C27 H28C 156.3 . .
H27B C27 H28C 66.6 . .
H27C C27 H28C 54.8 . .
H28A C27 H28C 70.0 . .
C28 O5 H3 100.0 . .
C28 O5 H4 97.2 . .
H3 O5 H4 11.2 . .
C28 O5 H5 108.8 . .
H3 O5 H5 60.2 . .
H4 O5 H5 71.3 . .
O5 C28 C28 82.2(16) . 5_554
O5 C28 C28 103.7(17) . 6
C28 C28 C28 171.0(7) 5_554 6
O5 C28 H27B 92.5 . .
C28 C28 H27B 130.1 5_554 .
C28 C28 H27B 43.9 6 .
O5 C28 H28A 107.0 . .
C28 C28 H28A 108.4 5_554 .
C28 C28 H28A 63.6 6 .
H27B C28 H28A 27.1 . .
O5 C28 H28B 112.2 . .
C28 C28 H28B 32.7 5_554 .
C28 C28 H28B 143.5 6 .
H27B C28 H28B 136.6 . .
H28A C28 H28B 109.5 . .
O5 C28 H28C 109.1 . .
C28 C28 H28C 134.7 5_554 .
C28 C28 H28C 50.1 6 .
H27B C28 H28C 94.0 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.362(3) .
N1 C10 1.401(2) .
N1 C3 1.473(2) .
N2 C13 1.391(2) .
N2 C10 1.401(2) .
N2 C19 1.430(2) .
O1 C1 1.208(3) .
O2 C1 1.360(3) .
O2 C2 1.439(3) .
C2 C3 1.539(3) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.511(3) .
C3 H3A 1.0000 .
C4 C9 1.385(3) .
C4 C5 1.393(3) .
C5 C6 1.388(3) .
C5 H5A 0.9500 .
C6 C7 1.379(3) .
C6 H6A 0.9500 .
C7 C8 1.376(4) .
C7 H7A 0.9500 .
C8 C9 1.388(4) .
C8 H8A 0.9500 .
C9 H9A 0.9500 .
C10 C11 1.368(3) .
C11 C12 1.425(3) .
C11 H11A 0.9500 .
C12 C17 1.410(3) .
C12 C13 1.411(3) .
C13 C14 1.393(3) .
C14 C15 1.390(3) .
C14 H14A 0.9500 .
C15 C16 1.421(3) .
C15 H15A 0.9500 .
C16 C17 1.384(3) .
C16 C18 1.507(3) .
C17 H17A 0.9500 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.389(3) .
C19 C24 1.391(2) .
C20 C21 1.403(3) .
C20 H20A 0.9500 .
C21 C22 1.394(3) .
C21 H21A 0.9500 .
C22 C23 1.387(3) .
C22 C25 1.509(3) .
C23 C24 1.391(3) .
C23 H23A 0.9500 .
C24 H24A 0.9500 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
O3 C26 1.484(9) .
O3 H3 0.8650 .
O3 H4 1.2245 .
C26 H26A 0.9598 .
C26 H26B 0.9600 .
C26 H26C 0.9602 .
O4 C27 1.452(10) .
O4 C27 1.66(4) 5_554
O4 H3 1.1747 .
O4 H4 0.8469 .
C27 O4 1.66(4) 6
C27 C27 1.957(12) 5_554
C27 C27 1.957(12) 6
C27 H27A 0.9597 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C27 H28A 1.3904 .
C27 H28C 1.3436 .
O5 C28 1.427(10) .
O5 H3 1.0275 .
O5 H4 0.6744 .
O5 H5 0.8506 .
C28 C28 1.699(4) 5_554
C28 C28 1.699(4) 6
C28 H27B 0.8178 .
C28 H28A 0.9600 .
C28 H28B 0.9599 .
C28 H28C 0.9601 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C2 O2 C1 O1 -176.2(2) . .
C2 O2 C1 N1 4.5(2) . .
C10 N1 C1 O1 -2.4(3) . .
C3 N1 C1 O1 -175.5(2) . .
C10 N1 C1 O2 176.81(17) . .
C3 N1 C1 O2 3.7(2) . .
C1 O2 C2 C3 -10.4(2) . .
C1 N1 C3 C4 -131.59(18) . .
C10 N1 C3 C4 55.2(2) . .
C1 N1 C3 C2 -9.4(2) . .
C10 N1 C3 C2 177.39(16) . .
O2 C2 C3 N1 11.33(19) . .
O2 C2 C3 C4 130.87(17) . .
N1 C3 C4 C9 -121.88(19) . .
C2 C3 C4 C9 125.4(2) . .
N1 C3 C4 C5 56.4(2) . .
C2 C3 C4 C5 -56.4(2) . .
C9 C4 C5 C6 0.4(3) . .
C3 C4 C5 C6 -178.0(2) . .
C4 C5 C6 C7 0.1(3) . .
C5 C6 C7 C8 -0.6(3) . .
C6 C7 C8 C9 0.6(3) . .
C5 C4 C9 C8 -0.4(3) . .
C3 C4 C9 C8 177.96(19) . .
C7 C8 C9 C4 -0.1(3) . .
C13 N2 C10 C11 -0.9(2) . .
C19 N2 C10 C11 179.56(17) . .
C13 N2 C10 N1 -175.32(16) . .
C19 N2 C10 N1 5.1(3) . .
C1 N1 C10 C11 91.4(3) . .
C3 N1 C10 C11 -96.1(2) . .
C1 N1 C10 N2 -95.3(2) . .
C3 N1 C10 N2 77.2(2) . .
N2 C10 C11 C12 1.2(2) . .
N1 C10 C11 C12 175.04(18) . .
C10 C11 C12 C17 177.2(2) . .
C10 C11 C12 C13 -1.1(2) . .
C10 N2 C13 C14 -178.68(19) . .
C19 N2 C13 C14 0.9(3) . .
C10 N2 C13 C12 0.1(2) . .
C19 N2 C13 C12 179.71(17) . .
C17 C12 C13 N2 -178.03(17) . .
C11 C12 C13 N2 0.6(2) . .
C17 C12 C13 C14 0.9(3) . .
C11 C12 C13 C14 179.51(17) . .
N2 C13 C14 C15 177.98(18) . .
C12 C13 C14 C15 -0.7(3) . .
C13 C14 C15 C16 -0.6(3) . .
C14 C15 C16 C17 1.6(3) . .
C14 C15 C16 C18 -177.4(2) . .
C15 C16 C17 C12 -1.3(3) . .
C18 C16 C17 C12 177.7(2) . .
C13 C12 C17 C16 0.2(3) . .
C11 C12 C17 C16 -178.1(2) . .
C13 N2 C19 C20 -118.6(2) . .
C10 N2 C19 C20 61.0(2) . .
C13 N2 C19 C24 61.0(2) . .
C10 N2 C19 C24 -119.5(2) . .
C24 C19 C20 C21 1.0(3) . .
N2 C19 C20 C21 -179.46(17) . .
C19 C20 C21 C22 -0.6(3) . .
C20 C21 C22 C23 -0.1(3) . .
C20 C21 C22 C25 178.51(18) . .
C21 C22 C23 C24 0.5(3) . .
C25 C22 C23 C24 -178.11(19) . .
C20 C19 C24 C23 -0.6(3) . .
N2 C19 C24 C23 179.82(18) . .
C22 C23 C24 C19 -0.1(3) . .
C27 O4 C27 O4 -146.0(11) 5_554 6
C27 O4 C27 C27 168(3) 5_554 6
