#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/80/4028093.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_4028093
loop_
_publ_author_name
'Liang Xia'
'Sheng Li'
'Ruijiao Chen'
'Kai Liu'
'Xiaochuan Chen'
_publ_contact_author_name
;
;
_publ_section_title
;
 Catalytic Ugi-Type Condensation of α-Isocyanoacetamide and Chiral Cyclic
 Imine: Access to Asymmetric Construction of Several Heterocycles
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3120
_journal_page_last               3131
_journal_paper_doi               10.1021/jo4000702
_journal_volume                  78
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C0.5 H Cl, C25 H29 N3 O4'
_chemical_formula_sum            'C25.5 H30 Cl N3 O4'
_chemical_formula_weight         477.98
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-01-06
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.789(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.031(2)
_cell_length_b                   6.2194(3)
_cell_length_c                   13.9536(7)
_cell_measurement_reflns_used    1847
_cell_measurement_temperature    135.00(10)
_cell_measurement_theta_max      28.9503
_cell_measurement_theta_min      2.8443
_cell_volume                     2355.4(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics
;
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_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, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      135.00(10)
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -15.00   22.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.8924  -99.0000 -180.0000 37
  2 omega  -86.00    3.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.8924  -38.0000 -150.0000 89
  3 omega  -89.00    9.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.8924  -38.0000  120.0000 98
  4 omega    5.00   30.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8611 -138.0000  -75.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0184207000
_diffrn_orient_matrix_UB_12      -0.0009352000
_diffrn_orient_matrix_UB_13      -0.0224312000
_diffrn_orient_matrix_UB_21      0.0185019000
_diffrn_orient_matrix_UB_22      0.0049348000
_diffrn_orient_matrix_UB_23      0.0494870000
_diffrn_orient_matrix_UB_31      0.0006417000
_diffrn_orient_matrix_UB_32      -0.1139829000
_diffrn_orient_matrix_UB_33      0.0023216000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5108
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.85
_diffrn_source                   'Enhance (Mo) x-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       block
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         3295
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0319P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0705
_reflns_number_gt                2574
_reflns_number_total             3295
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo4000702_si_002.cif
_cod_data_source_block           120105_s5_ls
_cod_original_cell_volume        2355.4(2)
_cod_original_formula_sum        'C25.50 H30 Cl N3 O4'
_cod_database_code               4028093
#BEGIN Tags that were not found in dictionaries:
_chemical_oxdiff_formula         C20H20O6N3
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, 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
Cl1 Cl 0.00157(3) -1.31415(16) -0.39452(7) 0.0486(3) Uani 1 1 d .
O1 O -0.36973(7) -0.8788(3) -0.44196(15) 0.0259(5) Uani 1 1 d .
O2 O -0.29071(7) -0.8752(3) -0.09818(14) 0.0222(5) Uani 1 1 d .
O3 O -0.31994(7) -1.1269(3) -0.46268(15) 0.0265(5) Uani 1 1 d .
O4 O -0.07694(8) -1.7030(3) 0.04036(16) 0.0352(6) Uani 1 1 d .
N1 N -0.20957(8) -1.0796(3) -0.32650(17) 0.0176(5) Uani 1 1 d .
N2 N -0.29866(8) -0.7649(3) -0.26177(16) 0.0160(5) Uani 1 1 d .
N3 N -0.13247(8) -1.3878(3) -0.10027(16) 0.0183(6) Uani 1 1 d .
C1 C -0.24111(10) -0.9904(4) -0.2870(2) 0.0163(6) Uani 1 1 d .
C2 C -0.23933(10) -1.0183(4) -0.1882(2) 0.0154(6) Uani 1 1 d .
C3 C -0.20476(9) -1.1545(4) -0.1223(2) 0.0170(6) Uani 1 1 d .
H3 H -0.2037 -1.1801 -0.0544 0.020 Uiso 1 1 calc R
C4 C -0.17180(10) -1.2517(4) -0.1600(2) 0.0165(7) Uani 1 1 d .
C5 C -0.17473(10) -1.2069(4) -0.2621(2) 0.0171(6) Uani 1 1 d .
C6 C -0.27796(10) -0.8832(4) -0.1724(2) 0.0192(7) Uani 1 1 d .
C7 C -0.28158(9) -0.8369(4) -0.34514(19) 0.0176(6) Uani 1 1 d .
C8 C -0.32409(11) -0.9604(5) -0.4224(2) 0.0221(7) Uani 1 1 d .
C9 C -0.37361(10) -0.6678(4) -0.4012(2) 0.0236(7) Uani 1 1 d .
H9A H -0.4088 -0.6338 -0.4163 0.028 Uiso 1 1 calc R
H9B H -0.3601 -0.5590 -0.4359 0.028 Uiso 1 1 calc R
C10 C -0.34601(10) -0.6539(4) -0.2855(2) 0.0195(7) Uani 1 1 d .
H10 H -0.3657 -0.7324 -0.2505 0.023 Uiso 1 1 calc R
C11 C -0.11517(10) -1.3506(5) 0.01093(19) 0.0240(7) Uani 1 1 d .
H11A H -0.1407 -1.3963 0.0385 0.029 Uiso 1 1 calc R
H11B H -0.1085 -1.1958 0.0258 0.029 Uiso 1 1 calc R
C12 C -0.06871(11) -1.4793(5) 0.0600(2) 0.0324(8) Uani 1 1 d .
H12A H -0.0432 -1.4295 0.0332 0.039 Uiso 1 1 calc R
H12B H -0.0562 -1.4544 0.1350 0.039 Uiso 1 1 calc R
C13 C -0.14182(11) -1.6184(4) -0.1201(2) 0.0268(7) Uani 1 1 d .
H13A H -0.1536 -1.6460 -0.1949 0.032 Uiso 1 1 calc R
H13B H -0.1676 -1.6668 -0.0938 0.032 Uiso 1 1 calc R
C14 C -0.09472(11) -1.7403(5) -0.0676(2) 0.0328(8) Uani 1 1 d .
H14A H -0.1007 -1.8960 -0.0811 0.039 Uiso 1 1 calc R
H14B H -0.0695 -1.6944 -0.0960 0.039 Uiso 1 1 calc R
C15 C -0.13681(10) -1.2863(4) -0.3044(2) 0.0199(7) Uani 1 1 d .
H15A H -0.1529 -1.3168 -0.3785 0.024 Uiso 1 1 calc R
H15B H -0.1222 -1.4218 -0.2696 0.024 Uiso 1 1 calc R
C16 C -0.09665(10) -1.1212(4) -0.2888(2) 0.0189(6) Uani 1 1 d .
C17 C -0.04993(10) -1.1525(5) -0.2159(2) 0.0270(7) Uani 1 1 d .
H17 H -0.0431 -1.2797 -0.1756 0.032 Uiso 1 1 calc R
C18 C -0.01326(11) -1.0002(5) -0.2012(3) 0.0336(8) Uani 1 1 d .
H18 H 0.0184 -1.0231 -0.1508 0.040 Uiso 1 1 calc R
C19 C -0.02269(11) -0.8149(5) -0.2599(2) 0.0327(8) Uani 1 1 d .
H19 H 0.0027 -0.7117 -0.2506 0.039 Uiso 1 1 calc R
C20 C -0.06886(11) -0.7802(5) -0.3318(2) 0.0266(7) Uani 1 1 d .
H20 H -0.0754 -0.6526 -0.3718 0.032 Uiso 1 1 calc R
C21 C -0.10593(11) -0.9316(5) -0.3460(2) 0.0230(7) Uani 1 1 d .
H21 H -0.1378 -0.9058 -0.3950 0.028 Uiso 1 1 calc R
C22 C -0.26235(10) -0.6570(4) -0.3958(2) 0.0230(7) Uani 1 1 d .
H22A H -0.2893 -0.5579 -0.4310 0.035 Uiso 1 1 calc R
H22B H -0.2494 -0.7193 -0.4456 0.035 Uiso 1 1 calc R
H22C H -0.2361 -0.5785 -0.3433 0.035 Uiso 1 1 calc R
C23 C -0.34079(11) -0.4184(4) -0.2494(2) 0.0246(7) Uani 1 1 d .
H23 H -0.3184 -0.3433 -0.2790 0.030 Uiso 1 1 calc R
C24 C -0.31809(11) -0.4025(4) -0.1329(2) 0.0294(8) Uani 1 1 d .
H24A H -0.3392 -0.4771 -0.1023 0.044 Uiso 1 1 calc R
H24B H -0.3151 -0.2509 -0.1125 0.044 Uiso 1 1 calc R
H24C H -0.2854 -0.4692 -0.1092 0.044 Uiso 1 1 calc R
C25 C -0.39088(11) -0.3038(5) -0.2878(2) 0.0392(8) Uani 1 1 d .
H25A H -0.4034 -0.2992 -0.3628 0.059 Uiso 1 1 calc R
H25B H -0.3870 -0.1569 -0.2607 0.059 Uiso 1 1 calc R
H25C H -0.4142 -0.3822 -0.2642 0.059 Uiso 1 1 calc R
C26 C 0.0000 -1.4740(7) -0.5000 0.0458(14) Uani 1 2 d S
H26A H -0.0295 -1.5675 -0.5201 0.055 Uiso 0.50 1 calc PR
H26B H 0.0295 -1.5676 -0.4799 0.055 Uiso 0.50 1 calc PR
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'
Cl Cl 0.1484 0.1585 '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
C8 O1 C9 117.9(2) . .
C12 O4 C14 109.6(2) . .
C1 N1 C5 115.4(2) . .
C6 N2 C7 112.6(2) . .
C6 N2 C10 121.6(2) . .
C10 N2 C7 120.8(2) . .
C4 N3 C11 115.2(2) . .
C4 N3 C13 114.4(2) . .
C13 N3 C11 108.9(2) . .
N1 C1 C2 124.8(2) . .
N1 C1 C7 123.7(2) . .
C2 C1 C7 111.4(2) . .
C1 C2 C3 120.3(2) . .
C1 C2 C6 108.5(2) . .
C3 C2 C6 131.2(3) . .
C2 C3 H3 121.6 . .
C2 C3 C4 116.8(2) . .
C4 C3 H3 121.6 . .
C3 C4 N3 123.7(2) . .
C3 C4 C5 119.4(2) . .
C5 C4 N3 116.8(2) . .
N1 C5 C4 123.1(2) . .
N1 C5 C15 114.4(2) . .
C4 C5 C15 122.4(2) . .
O2 C6 N2 125.2(3) . .
O2 C6 C2 128.6(3) . .
N2 C6 C2 106.1(2) . .
N2 C7 C1 100.5(2) . .
N2 C7 C8 107.1(2) . .
N2 C7 C22 114.8(2) . .
C1 C7 C8 110.0(2) . .
C1 C7 C22 111.6(2) . .
C8 C7 C22 112.2(2) . .
O1 C8 C7 116.2(2) . .
O3 C8 O1 118.8(3) . .
O3 C8 C7 124.9(3) . .
O1 C9 H9A 109.1 . .
O1 C9 H9B 109.1 . .
O1 C9 C10 112.4(2) . .
H9A C9 H9B 107.9 . .
C10 C9 H9A 109.1 . .
C10 C9 H9B 109.1 . .
N2 C10 C9 108.0(2) . .
N2 C10 H10 108.2 . .
N2 C10 C23 113.5(2) . .
C9 C10 H10 108.2 . .
C9 C10 C23 110.7(2) . .
C23 C10 H10 108.2 . .
N3 C11 H11A 110.1 . .
N3 C11 H11B 110.1 . .
N3 C11 C12 108.2(2) . .
H11A C11 H11B 108.4 . .
C12 C11 H11A 110.1 . .
C12 C11 H11B 110.1 . .
O4 C12 C11 111.7(2) . .
O4 C12 H12A 109.3 . .
O4 C12 H12B 109.3 . .
C11 C12 H12A 109.3 . .
C11 C12 H12B 109.3 . .
H12A C12 H12B 107.9 . .
N3 C13 H13A 109.9 . .
N3 C13 H13B 109.9 . .
N3 C13 C14 109.0(2) . .
H13A C13 H13B 108.3 . .
C14 C13 H13A 109.9 . .
C14 C13 H13B 109.9 . .
O4 C14 C13 111.0(2) . .
O4 C14 H14A 109.4 . .
O4 C14 H14B 109.4 . .
C13 C14 H14A 109.4 . .
C13 C14 H14B 109.4 . .
H14A C14 H14B 108.0 . .
C5 C15 H15A 109.5 . .
C5 C15 H15B 109.5 . .
C5 C15 C16 110.8(2) . .
H15A C15 H15B 108.1 . .
C16 C15 H15A 109.5 . .
C16 C15 H15B 109.5 . .
C17 C16 C15 120.8(3) . .
C17 C16 C21 118.5(3) . .
C21 C16 C15 120.7(2) . .
C16 C17 H17 119.6 . .
C18 C17 C16 120.7(3) . .
C18 C17 H17 119.6 . .
C17 C18 H18 119.9 . .
C19 C18 C17 120.1(3) . .
C19 C18 H18 119.9 . .
C18 C19 H19 120.0 . .
C20 C19 C18 119.9(3) . .
C20 C19 H19 120.0 . .
C19 C20 H20 119.9 . .
C19 C20 C21 120.1(3) . .
C21 C20 H20 119.9 . .
C16 C21 H21 119.7 . .
C20 C21 C16 120.6(3) . .
C20 C21 H21 119.7 . .
C7 C22 H22A 109.5 . .
C7 C22 H22B 109.5 . .
C7 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C10 C23 H23 108.2 . .
C24 C23 C10 111.5(2) . .
C24 C23 H23 108.2 . .
C24 C23 C25 109.8(3) . .
C25 C23 C10 110.9(2) . .
C25 C23 H23 108.2 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
Cl1 C26 Cl1 111.4(3) . 2_554
Cl1 C26 H26A 109.4 . .
Cl1 C26 H26A 109.4 2_554 .
Cl1 C26 H26B 109.4 . .
Cl1 C26 H26B 109.4 2_554 .
H26A C26 H26B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C26 1.763(3) .
O1 C8 1.353(3) .
O1 C9 1.450(3) .
O2 C6 1.219(3) .
O3 C8 1.204(3) .
O4 C12 1.422(3) .
O4 C14 1.428(3) .
N1 C1 1.344(3) .
N1 C5 1.346(3) .
N2 C6 1.387(3) .
N2 C7 1.486(3) .
N2 C10 1.467(3) .
N3 C4 1.428(3) .
N3 C11 1.470(3) .
N3 C13 1.468(3) .
C1 C2 1.373(4) .
C1 C7 1.508(4) .
C2 C3 1.384(4) .
C2 C6 1.478(4) .
C3 H3 0.9500 .
C3 C4 1.384(4) .
C4 C5 1.424(4) .
C5 C15 1.505(3) .
C7 C8 1.527(4) .
C7 C22 1.531(4) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C9 C10 1.529(4) .
C10 H10 1.0000 .
C10 C23 1.539(4) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C11 C12 1.508(4) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C13 C14 1.507(4) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C15 C16 1.510(4) .
C16 C17 1.391(4) .
C16 C21 1.395(4) .
C17 H17 0.9500 .
C17 C18 1.385(4) .
C18 H18 0.9500 .
C18 C19 1.384(4) .
C19 H19 0.9500 .
C19 C20 1.377(4) .
C20 H20 0.9500 .
C20 C21 1.390(4) .
C21 H21 0.9500 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23 1.0000 .
C23 C24 1.524(4) .
C23 C25 1.535(4) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 Cl1 1.763(3) 2_554
C26 H26A 0.9900 .
C26 H26B 0.9900 .
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
O1 C9 C10 N2 42.1(3)
O1 C9 C10 C23 166.9(2)
N1 C1 C2 C3 -3.3(4)
N1 C1 C2 C6 176.3(2)
N1 C1 C7 N2 -171.3(2)
N1 C1 C7 C8 76.0(3)
N1 C1 C7 C22 -49.2(3)
N1 C5 C15 C16 83.8(3)
N2 C7 C8 O1 39.7(3)
N2 C7 C8 O3 -136.9(3)
N2 C10 C23 C24 -64.2(3)
N2 C10 C23 C25 173.1(2)
N3 C4 C5 N1 -179.3(2)
N3 C4 C5 C15 -3.7(3)
N3 C11 C12 O4 -59.8(3)
N3 C13 C14 O4 59.5(3)
C1 N1 C5 C4 2.0(3)
C1 N1 C5 C15 -174.0(2)
C1 C2 C3 C4 2.4(4)
C1 C2 C6 O2 173.9(3)
C1 C2 C6 N2 -5.0(3)
C1 C7 C8 O1 148.0(2)
C1 C7 C8 O3 -28.5(4)
C2 C1 C7 N2 5.8(3)
C2 C1 C7 C8 -106.9(3)
C2 C1 C7 C22 127.9(2)
C2 C3 C4 N3 176.8(2)
C2 C3 C4 C5 0.4(3)
C3 C2 C6 O2 -6.7(5)
C3 C2 C6 N2 174.5(3)
C3 C4 C5 N1 -2.7(4)
C3 C4 C5 C15 172.9(2)
C4 N3 C11 C12 -170.6(2)
C4 N3 C13 C14 169.7(2)
C4 C5 C15 C16 -92.2(3)
C5 N1 C1 C2 1.0(4)
C5 N1 C1 C7 177.7(2)
C5 C15 C16 C17 107.1(3)
C5 C15 C16 C21 -71.6(3)
C6 N2 C7 C1 -9.2(3)
C6 N2 C7 C8 105.7(2)
C6 N2 C7 C22 -129.1(2)
C6 N2 C10 C9 -143.9(2)
C6 N2 C10 C23 93.0(3)
C6 C2 C3 C4 -177.1(3)
C7 N2 C6 O2 -169.8(3)
C7 N2 C6 C2 9.1(3)
C7 N2 C10 C9 9.3(3)
C7 N2 C10 C23 -113.8(3)
C7 C1 C2 C3 179.7(2)
C7 C1 C2 C6 -0.8(3)
C8 O1 C9 C10 -54.2(3)
C9 O1 C8 O3 -173.9(2)
C9 O1 C8 C7 9.4(3)
C9 C10 C23 C24 174.2(2)
C9 C10 C23 C25 51.4(3)
C10 N2 C6 O2 -14.6(4)
C10 N2 C6 C2 164.3(2)
C10 N2 C7 C1 -164.6(2)
C10 N2 C7 C8 -49.8(3)
C10 N2 C7 C22 75.5(3)
C11 N3 C4 C3 -24.9(3)
C11 N3 C4 C5 151.5(2)
C11 N3 C13 C14 -59.7(3)
C12 O4 C14 C13 -58.7(3)
C13 N3 C4 C3 102.4(3)
C13 N3 C4 C5 -81.1(3)
C13 N3 C11 C12 59.3(3)
C14 O4 C12 C11 59.3(3)
C15 C16 C17 C18 -179.6(3)
C15 C16 C21 C20 -179.8(2)
C16 C17 C18 C19 -0.4(5)
C17 C16 C21 C20 1.5(4)
C17 C18 C19 C20 1.0(5)
C18 C19 C20 C21 -0.4(4)
C19 C20 C21 C16 -0.9(4)
C21 C16 C17 C18 -0.9(4)
C22 C7 C8 O1 -87.1(3)
C22 C7 C8 O3 96.3(3)
