#------------------------------------------------------------------------------
#$Date: 2016-03-21 04:43:23 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178478 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/99/4029905.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_4029905
loop_
_publ_author_name
'Wang, Xiang'
'Wang, Shun-Yi'
'Ji, Shun-Jun'
_publ_section_title
;
 Chemoselective Synthesis of Polycyclic Spiroindolines and Polysubstituted
 Pyrroles via the Domino Reaction of 2-Isocyanoethylindoles.
;
_journal_issue                   18
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              8577
_journal_page_last               8583
_journal_paper_doi               10.1021/jo501143m
_journal_volume                  79
_journal_year                    2014
_chemical_formula_moiety         'C22 H18 N4 O4, C7 H8'
_chemical_formula_sum            'C29 H26 N4 O4'
_chemical_formula_weight         494.54
_chemical_name_systematic
; 
 ? 
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.870(5)
_cell_angle_beta                 116.657(7)
_cell_angle_gamma                94.955(6)
_cell_formula_units_Z            2
_cell_length_a                   10.7167(7)
_cell_length_b                   11.3600(7)
_cell_length_c                   11.7847(8)
_cell_measurement_reflns_used    2602
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.9750
_cell_measurement_theta_min      3.4690
_cell_volume                     1271.03(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12725
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.35
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         6616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.0828
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1310P)²+0.5682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2248
_refine_ls_wR_factor_ref         0.2654
_reflns_number_gt                4006
_reflns_number_total             6616
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo501143m_si_002.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 4029905.cif.'
_cod_original_cell_volume        1271.04(15)
_cod_database_code               4029905
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
O1 O 1.77997(11) 1.17684(9) 1.38682(10) 0.0507(3) Uani 1 1 d .
O2 O 1.80424(10) 1.37315(9) 1.43130(9) 0.0385(3) Uani 1 1 d .
O3 O 2.56288(13) 1.28537(17) 1.48931(15) 0.1035(5) Uani 1 1 d .
O4 O 2.43327(12) 1.41209(13) 1.37960(11) 0.0644(4) Uani 1 1 d .
N1 N 1.80367(12) 1.24928(12) 1.74688(12) 0.0500(3) Uani 1 1 d .
H1 H 1.7246 1.2765 1.7261 0.060 Uiso 1 1 calc R
N2 N 2.11153(13) 0.99848(11) 1.72473(12) 0.0458(3) Uani 1 1 d .
H2 H 2.1815 0.9817 1.7124 0.055 Uiso 1 1 calc R
N3 N 2.01993(13) 1.47216(11) 1.72392(12) 0.0465(4) Uani 1 1 d .
N4 N 2.45514(13) 1.33344(14) 1.45021(13) 0.0539(4) Uani 1 1 d .
C1 C 1.91771(15) 1.26103(13) 1.86861(13) 0.0450(4) Uani 1 1 d .
C2 C 1.94389(19) 1.33776(15) 1.97533(15) 0.0652(5) Uani 1 1 d .
H2A H 1.8810 1.3905 1.9722 0.078 Uiso 1 1 calc R
C3 C 2.0664(2) 1.33253(16) 2.08552(16) 0.0708(6) Uani 1 1 d .
H3 H 2.0853 1.3823 2.1579 0.085 Uiso 1 1 calc R
C4 C 2.1611(2) 1.25636(16) 2.09169(16) 0.0658(6) Uani 1 1 d .
H4 H 2.2440 1.2565 2.1667 0.079 Uiso 1 1 calc R
C5 C 2.13341(18) 1.17858(14) 1.98558(14) 0.0488(5) Uani 1 1 d .
H5 H 2.1969 1.1262 1.9892 0.059 Uiso 1 1 calc R
C6 C 2.01088(15) 1.18047(12) 1.87560(12) 0.0390(3) Uani 1 1 d .
C7 C 1.95011(14) 1.10598(12) 1.74721(12) 0.0356(3) Uani 1 1 d .
C8 C 1.90913(17) 0.97460(13) 1.75541(15) 0.0483(4) Uani 1 1 d .
H8A H 1.8826 0.9657 1.8234 0.058 Uiso 1 1 calc R
H8B H 1.8324 0.9384 1.6754 0.058 Uiso 1 1 calc R
C9 C 2.04501(18) 0.92136(13) 1.78407(15) 0.0518(5) Uani 1 1 d .
H9A H 2.1043 0.9239 1.8753 0.062 Uiso 1 1 calc R
H9B H 2.0254 0.8398 1.7464 0.062 Uiso 1 1 calc R
C10 C 2.05069(13) 1.09769(12) 1.69212(12) 0.0334(3) Uani 1 1 d .
C11 C 2.05057(13) 1.18774(11) 1.61996(12) 0.0313(3) Uani 1 1 d .
C12 C 1.92871(12) 1.25920(11) 1.60186(12) 0.0311(3) Uani 1 1 d .
C13 C 1.84267(14) 1.18290(13) 1.66181(13) 0.0386(4) Uani 1 1 d .
H13 H 1.7605 1.1336 1.5946 0.046 Uiso 1 1 calc R
C14 C 1.97978(13) 1.37954(12) 1.66995(12) 0.0345(3) Uani 1 1 d .
C15 C 1.82972(12) 1.26489(12) 1.46118(12) 0.0328(3) Uani 1 1 d .
C16 C 1.70657(17) 1.38605(16) 1.29947(15) 0.0505(5) Uani 1 1 d .
H16A H 1.6161 1.3445 1.2790 0.076 Uiso 1 1 calc R
H16B H 1.7411 1.3535 1.2438 0.076 Uiso 1 1 calc R
H16C H 1.6982 1.4687 1.2887 0.076 Uiso 1 1 calc R
C17 C 2.14986(12) 1.22125(12) 1.57134(12) 0.0313(3) Uani 1 1 d .
C18 C 2.13818(13) 1.31992(13) 1.50140(13) 0.0364(3) Uani 1 1 d .
H18 H 2.0618 1.3623 1.4816 0.044 Uiso 1 1 calc R
C19 C 2.23686(14) 1.35545(13) 1.46143(13) 0.0381(4) Uani 1 1 d .
H19 H 2.2270 1.4208 1.4149 0.046 Uiso 1 1 calc R
C20 C 2.35032(13) 1.29312(14) 1.49121(13) 0.0389(4) Uani 1 1 d .
C21 C 2.36731(15) 1.19692(16) 1.55993(15) 0.0496(4) Uani 1 1 d .
H21 H 2.4453 1.1564 1.5803 0.060 Uiso 1 1 calc R
C22 C 2.26761(15) 1.16082(14) 1.59849(14) 0.0443(4) Uani 1 1 d .
H22 H 2.2785 1.0946 1.6438 0.053 Uiso 1 1 calc R
C23 C 1.5300(4) 1.0276(4) 0.9630(3) 0.1209(7) Uiso 0.50 1 d PG
C24 C 1.5451(4) 1.0973(4) 1.0698(4) 0.1209(7) Uiso 0.50 1 d PG
C25 C 1.4859(6) 1.0539(5) 1.1453(4) 0.1209(7) Uiso 0.50 1 d PG
C26 C 1.4118(6) 0.9408(5) 1.1140(5) 0.1209(7) Uiso 0.50 1 d PG
C27 C 1.3967(5) 0.8710(4) 1.0073(5) 0.1209(7) Uiso 0.50 1 d PG
C28 C 1.4559(4) 0.9144(4) 0.9318(4) 0.1209(7) Uiso 0.50 1 d PG
C29 C 1.6070(7) 1.0812(7) 0.8885(7) 0.1209(7) Uiso 0.50 1 d P
C30 C 1.4712(2) 0.5376(2) 1.0546(2) 0.0752(12) Uiso 0.50 1 d PG
C31 C 1.3819(3) 0.4349(2) 0.9882(3) 0.0684(11) Uiso 0.50 1 d PG
C32 C 1.4067(4) 0.3679(3) 0.9001(3) 0.0822(13) Uiso 0.50 1 d PG
C33 C 1.5209(5) 0.4035(3) 0.8784(3) 0.0997(17) Uiso 0.50 1 d PG
C34 C 1.6102(4) 0.5061(4) 0.9448(4) 0.1083(18) Uiso 0.50 1 d PG
C35 C 1.5854(3) 0.5732(3) 1.0328(3) 0.0768(12) Uiso 0.50 1 d PG
C36 C 1.4359(8) 0.6027(7) 1.1503(8) 0.139(3) Uiso 0.50 1 d P
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
C15 O2 C16 117.06(11) . .
C1 N1 C13 107.59(12) . .
C1 N1 H1 126.2 . .
C13 N1 H1 126.2 . .
C10 N2 C9 112.28(14) . .
C10 N2 H2 123.9 . .
C9 N2 H2 123.9 . .
O4 N4 O3 122.72(17) . .
O4 N4 C20 119.73(13) . .
O3 N4 C20 117.55(16) . .
C6 C1 N1 110.47(13) . .
C6 C1 C2 120.53(13) . .
N1 C1 C2 128.99(15) . .
C3 C2 C1 117.66(17) . .
C3 C2 H2A 121.2 . .
C1 C2 H2A 121.2 . .
C4 C3 C2 122.09(17) . .
C4 C3 H3 119.0 . .
C2 C3 H3 119.0 . .
C3 C4 C5 120.03(16) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C6 C5 C4 118.96(17) . .
C6 C5 H5 120.5 . .
C4 C5 H5 120.5 . .
C5 C6 C1 120.66(13) . .
C5 C6 C7 131.27(14) . .
C1 C6 C7 108.07(11) . .
C10 C7 C6 114.41(11) . .
C10 C7 C13 104.91(12) . .
C6 C7 C13 101.07(11) . .
C10 C7 C8 102.12(12) . .
C6 C7 C8 112.77(12) . .
C13 C7 C8 121.87(11) . .
C9 C8 C7 102.09(13) . .
C9 C8 H8A 111.4 . .
C7 C8 H8A 111.4 . .
C9 C8 H8B 111.4 . .
C7 C8 H8B 111.4 . .
H8A C8 H8B 109.2 . .
N2 C9 C8 103.16(13) . .
N2 C9 H9A 111.1 . .
C8 C9 H9A 111.1 . .
N2 C9 H9B 111.1 . .
C8 C9 H9B 111.1 . .
H9A C9 H9B 109.1 . .
N2 C10 C11 138.15(15) . .
N2 C10 C7 108.65(13) . .
C11 C10 C7 113.12(12) . .
C10 C11 C17 128.58(12) . .
C10 C11 C12 108.85(13) . .
C17 C11 C12 122.47(12) . .
C14 C12 C15 110.84(11) . .
C14 C12 C11 111.86(10) . .
C15 C12 C11 111.77(11) . .
C14 C12 C13 110.32(12) . .
C15 C12 C13 107.67(10) . .
C11 C12 C13 104.10(11) . .
N1 C13 C7 104.70(12) . .
N1 C13 C12 116.16(12) . .
C7 C13 C12 102.89(11) . .
N1 C13 H13 110.9 . .
C7 C13 H13 110.9 . .
C12 C13 H13 110.9 . .
N3 C14 C12 179.24(15) . .
O1 C15 O2 124.54(12) . .
O1 C15 C12 121.91(12) . .
O2 C15 C12 113.54(10) . .
O2 C16 H16A 109.5 . .
O2 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
O2 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C22 C17 C18 116.53(14) . .
C22 C17 C11 121.51(13) . .
C18 C17 C11 121.85(12) . .
C19 C18 C17 121.74(13) . .
C19 C18 H18 119.1 . .
C17 C18 H18 119.1 . .
C20 C19 C18 119.18(14) . .
C20 C19 H19 120.4 . .
C18 C19 H19 120.4 . .
C21 C20 C19 121.45(15) . .
C21 C20 N4 120.14(14) . .
C19 C20 N4 118.40(14) . .
C20 C21 C22 119.22(15) . .
C20 C21 H21 120.4 . .
C22 C21 H21 120.4 . .
C21 C22 C17 121.88(15) . .
C21 C22 H22 119.1 . .
C17 C22 H22 119.1 . .
C27 C23 C28 65.0(3) 2_877 2_877
C27 C23 C26 63.7(4) 2_877 2_877
C28 C23 C26 128.6(6) 2_877 2_877
C27 C23 C24 61.1(4) 2_877 .
C28 C23 C24 4.6(4) 2_877 .
C26 C23 C24 124.8(4) 2_877 .
C27 C23 C28 177.3(5) 2_877 .
C28 C23 C28 116.1(4) 2_877 .
C26 C23 C28 115.1(4) 2_877 .
C24 C23 C28 120.0 . .
C27 C23 C23 125.5(6) 2_877 2_877
C28 C23 C23 60.6(4) 2_877 2_877
C26 C23 C23 169.6(7) 2_877 2_877
C24 C23 C23 64.6(3) . 2_877
C28 C23 C23 55.4(3) . 2_877
C27 C23 C25 122.2(6) 2_877 2_877
C28 C23 C25 171.3(7) 2_877 2_877
C26 C23 C25 58.6(3) 2_877 2_877
C24 C23 C25 175.9(4) . 2_877
C28 C23 C25 56.5(4) . 2_877
C23 C23 C25 111.8(5) 2_877 2_877
C27 C23 C24 175.0(7) 2_877 2_877
C28 C23 C24 116.9(6) 2_877 2_877
C26 C23 C24 114.1(5) 2_877 2_877
C24 C23 C24 120.9(3) . 2_877
C28 C23 C24 2.3(3) . 2_877
C23 C23 C24 56.3(3) 2_877 2_877
C25 C23 C24 55.5(3) 2_877 2_877
C27 C23 C29 55.1(4) 2_877 .
C28 C23 C29 120.0(5) 2_877 .
C26 C23 C29 8.6(3) 2_877 .
C24 C23 C29 116.3(3) . .
C28 C23 C29 123.7(3) . .
C23 C23 C29 174.9(5) 2_877 .
C25 C23 C29 67.1(4) 2_877 .
C24 C23 C29 122.6(4) 2_877 .
C28 C24 C27 101(4) 2_877 2_877
C28 C24 C25 74(4) 2_877 .
C27 C24 C25 174.6(4) 2_877 .
C28 C24 C23 53(4) 2_877 .
C27 C24 C23 55.2(3) 2_877 .
C25 C24 C23 120.0 . .
C28 C24 C23 25(4) 2_877 2_877
C27 C24 C23 114.1(5) 2_877 2_877
C25 C24 C23 61.0(3) . 2_877
C23 C24 C23 59.1(3) . 2_877
C28 C25 C26 115.1(3) 2_877 .
C28 C25 C24 5.4(3) 2_877 .
C26 C25 C24 120.0 . .
C28 C25 C23 58.6(3) 2_877 2_877
C26 C25 C23 56.5(3) . 2_877
C24 C25 C23 63.5(3) . 2_877
C28 C25 C29 117.5(5) 2_877 2_877
C26 C25 C29 2.5(4) . 2_877
C24 C25 C29 122.4(4) . 2_877
C23 C25 C29 58.9(4) 2_877 2_877
C29 C26 C23 129(2) 2_877 2_877
C29 C26 C25 166(2) 2_877 .
C23 C26 C25 64.9(3) 2_877 .
C29 C26 C27 74(2) 2_877 .
C23 C26 C27 55.2(3) 2_877 .
C25 C26 C27 120.0 . .
C23 C27 C29 73.5(5) 2_877 2_877
C23 C27 C24 63.7(4) 2_877 2_877
C29 C27 C24 137.1(6) 2_877 2_877
C23 C27 C28 58.9(3) 2_877 .
C29 C27 C28 132.3(4) 2_877 .
C24 C27 C28 5.4(3) 2_877 .
C23 C27 C26 61.1(3) 2_877 .
C29 C27 C26 12.3(4) 2_877 .
C24 C27 C26 124.8(3) 2_877 .
C28 C27 C26 120.0 . .
C24 C28 C23 123(4) 2_877 2_877
C24 C28 C25 101(4) 2_877 2_877
C23 C28 C25 128.6(6) 2_877 2_877
C24 C28 C27 74(4) 2_877 .
C23 C28 C27 56.1(3) 2_877 .
C25 C28 C27 174.6(4) 2_877 .
C24 C28 C23 153(4) 2_877 .
C23 C28 C23 63.9(3) 2_877 .
C25 C28 C23 64.9(4) 2_877 .
C27 C28 C23 120.0 . .
C26 C29 C27 94(2) 2_877 2_877
C26 C29 C23 42.7(18) 2_877 .
C27 C29 C23 51.4(4) 2_877 .
C26 C29 C25 11.7(16) 2_877 2_877
C27 C29 C25 105.3(6) 2_877 2_877
C23 C29 C25 53.9(4) . 2_877
C34 C30 C33 91.1(4) 2_867 2_867
C34 C30 C31 44.7(3) 2_867 .
C33 C30 C31 135.8(4) 2_867 .
C34 C30 C35 164.5(3) 2_867 .
C33 C30 C35 104.1(4) 2_867 .
C31 C30 C35 120.0 . .
C34 C30 C35 65.3(2) 2_867 2_867
C33 C30 C35 156.3(5) 2_867 2_867
C31 C30 C35 20.7(2) . 2_867
C35 C30 C35 99.3(2) . 2_867
C34 C30 C32 155.6(4) 2_867 2_867
C33 C30 C32 64.7(2) 2_867 2_867
C31 C30 C32 159.4(3) . 2_867
C35 C30 C32 39.5(3) . 2_867
C35 C30 C32 138.7(4) 2_867 2_867
C34 C30 C36 70.9(4) 2_867 .
C33 C30 C36 20.3(4) 2_867 .
C31 C30 C36 115.6(3) . .
C35 C30 C36 124.4(3) . .
C35 C30 C36 136.2(4) 2_867 .
C32 C30 C36 84.9(4) 2_867 .
C34 C30 C30 112.8(3) 2_867 2_867
C33 C30 C30 155.7(4) 2_867 2_867
C31 C30 C30 68.26(15) . 2_867
C35 C30 C30 51.75(15) . 2_867
C35 C30 C30 47.54(16) 2_867 2_867
C32 C30 C30 91.2(3) 2_867 2_867
C36 C30 C30 175.6(3) . 2_867
C34 C30 C31 156.5(4) 2_867 2_867
C33 C30 C31 112.0(3) 2_867 2_867
C31 C30 C31 112.1(2) . 2_867
C35 C30 C31 8.0(2) . 2_867
C35 C30 C31 91.4(2) 2_867 2_867
C32 C30 C31 47.35(14) 2_867 2_867
C36 C30 C31 132.2(4) . 2_867
C30 C30 C31 43.84(15) 2_867 2_867
C35 C31 C34 133.1(7) 2_867 2_867
C35 C31 C32 30.9(4) 2_867 .
C34 C31 C32 164.0(3) 2_867 .
C35 C31 C30 89.3(5) 2_867 .
C34 C31 C30 44.2(3) 2_867 .
C32 C31 C30 120.0 . .
C35 C31 C30 21.6(4) 2_867 2_867
C34 C31 C30 112.0(3) 2_867 2_867
C32 C31 C30 52.11(13) . 2_867
C30 C31 C30 67.90(13) . 2_867
C35 C32 C31 16.0(3) 2_867 .
C35 C32 C33 104.1(3) 2_867 .
C31 C32 C33 120.0 . .
C35 C32 C30 64.7(3) 2_867 2_867
C31 C32 C30 80.54(18) . 2_867
C33 C32 C30 39.48(18) . 2_867
C35 C32 C36 112.8(5) 2_867 2_867
C31 C32 C36 128.7(3) . 2_867
C33 C32 C36 8.7(3) . 2_867
C30 C32 C36 48.1(3) 2_867 2_867
C36 C33 C30 130.4(9) 2_867 2_867
C36 C33 C34 86.3(8) 2_867 .
C30 C33 C34 44.2(3) 2_867 .
C36 C33 C32 153.7(8) 2_867 .
C30 C33 C32 75.9(3) 2_867 .
C34 C33 C32 120.0 . .
C36 C33 C35 175.7(8) 2_867 2_867
C30 C33 C35 45.7(2) 2_867 2_867
C34 C33 C35 89.81(13) . 2_867
C32 C33 C35 30.21(13) . 2_867
C30 C34 C31 91.1(4) 2_867 2_867
C30 C34 C35 75.3(3) 2_867 .
C31 C34 C35 16.0(3) 2_867 .
C30 C34 C33 44.7(3) 2_867 .
C31 C34 C33 135.8(3) 2_867 .
C35 C34 C33 120.0 . .
C30 C34 C36 71.8(5) 2_867 2_867
C31 C34 C36 162.8(6) 2_867 2_867
C35 C34 C36 147.1(4) . 2_867
C33 C34 C36 27.1(4) . 2_867
C31 C35 C32 133.1(7) 2_867 2_867
C31 C35 C34 30.9(7) 2_867 .
C32 C35 C34 164.0(3) 2_867 .
C31 C35 C30 150.4(7) 2_867 .
C32 C35 C30 75.9(3) 2_867 .
C34 C35 C30 120.0 . .
C31 C35 C30 69.9(6) 2_867 2_867
C32 C35 C30 156.3(5) 2_867 2_867
C34 C35 C30 39.3(2) . 2_867
C30 C35 C30 80.7(2) . 2_867
C31 C35 C33 174.9(9) 2_867 2_867
C32 C35 C33 45.6(2) 2_867 2_867
C34 C35 C33 150.17(16) . 2_867
C30 C35 C33 30.21(15) . 2_867
C30 C35 C33 110.9(3) 2_867 2_867
C33 C36 C34 66.6(6) 2_867 2_867
C33 C36 C30 29.3(5) 2_867 .
C34 C36 C30 37.3(3) 2_867 .
C33 C36 C32 17.7(5) 2_867 2_867
C34 C36 C32 84.2(4) 2_867 2_867
C30 C36 C32 47.0(3) . 2_867
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C15 1.2057(16) .
O2 C15 1.3138(17) .
O2 C16 1.4563(17) .
O3 N4 1.225(2) .
O4 N4 1.217(2) .
N1 C1 1.3960(17) .
N1 C13 1.450(2) .
N1 H1 0.8600 .
N2 C10 1.3373(18) .
N2 C9 1.472(2) .
N2 H2 0.8600 .
N3 C14 1.1428(18) .
N4 C20 1.458(2) .
C1 C6 1.390(2) .
C1 C2 1.397(2) .
C2 C3 1.380(2) .
C2 H2A 0.9300 .
C3 C4 1.370(3) .
C3 H3 0.9300 .
C4 C5 1.394(2) .
C4 H4 0.9300 .
C5 C6 1.3730(19) .
C5 H5 0.9300 .
C6 C7 1.5238(18) .
C7 C10 1.494(2) .
C7 C13 1.5245(19) .
C7 C8 1.539(2) .
C8 C9 1.527(3) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.362(2) .
C11 C17 1.451(2) .
C11 C12 1.5364(19) .
C12 C14 1.4762(18) .
C12 C15 1.5240(17) .
C12 C13 1.615(2) .
C13 H13 0.9800 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 C22 1.405(2) .
C17 C18 1.405(2) .
C18 C19 1.377(2) .
C18 H18 0.9300 .
C19 C20 1.376(2) .
C19 H19 0.9300 .
C20 C21 1.369(2) .
C21 C22 1.377(3) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C27 1.274(7) 2_877
C23 C28 1.314(7) 2_877
C23 C26 1.358(8) 2_877
C23 C24 1.3900 .
C23 C28 1.3900 .
C23 C23 1.433(8) 2_877
C23 C25 1.474(7) 2_877
C23 C24 1.509(8) 2_877
C23 C29 1.562(9) .
C24 C28 0.132(8) 2_877
C24 C27 1.358(9) 2_877
C24 C25 1.3900 .
C24 C23 1.509(7) 2_877
C25 C28 1.358(9) 2_877
C25 C26 1.3900 .
C25 C23 1.474(7) 2_877
C25 C29 1.680(10) 2_877
C26 C29 0.298(10) 2_877
C26 C23 1.358(8) 2_877
C26 C27 1.3900 .
C27 C23 1.274(7) 2_877
C27 C29 1.337(10) 2_877
C27 C24 1.358(9) 2_877
C27 C28 1.3900 .
C28 C24 0.132(8) 2_877
C28 C23 1.314(7) 2_877
C28 C25 1.358(9) 2_877
C29 C26 0.298(9) 2_877
C29 C27 1.337(10) 2_877
C29 C25 1.680(9) 2_877
C30 C34 0.969(5) 2_867
C30 C33 0.978(4) 2_867
C30 C31 1.3900 .
C30 C35 1.3900 .
C30 C35 1.480(4) 2_867
C30 C32 1.491(4) 2_867
C30 C36 1.520(10) .
C30 C30 1.859(5) 2_867
C30 C31 1.864(5) 2_867
C31 C35 0.524(6) 2_867
C31 C34 0.978(5) 2_867
C31 C32 1.3900 .
C31 C30 1.864(5) 2_867
C32 C35 0.978(5) 2_867
C32 C33 1.3900 .
C32 C30 1.491(5) 2_867
C32 C36 2.032(10) 2_867
C33 C36 0.691(10) 2_867
C33 C30 0.978(4) 2_867
C33 C34 1.3900 .
C33 C35 1.885(6) 2_867
C34 C30 0.969(5) 2_867
C34 C31 0.978(7) 2_867
C34 C35 1.3900 .
C34 C36 1.512(9) 2_867
C35 C31 0.524(6) 2_867
C35 C32 0.978(6) 2_867
C35 C30 1.480(4) 2_867
C35 C33 1.885(6) 2_867
C36 C33 0.691(10) 2_867
C36 C34 1.512(8) 2_867
C36 C32 2.033(10) 2_867
