#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:35:45 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178433 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/54/4025429.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_4025429
loop_
_publ_author_name
'Nitin T. Patil'
'Rahul D. Kavthe'
'Valmik S. Shinde'
'Balasubramanian Sridhar'
_publ_section_title
;
 Pt(IV)-Catalyzed Hydroamination Triggered Cyclization: A Strategy to
 Fused Pyrrolo[1,2-a]quinoxalines, Indolo[1,2-a]quinoxalines, and
 Indolo[3,2-c]quinolines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3371
_journal_page_last               3380
_journal_paper_doi               10.1021/jo100373w
_journal_volume                  75
_journal_year                    2010
_chemical_formula_moiety         'C19 H18 N2'
_chemical_formula_sum            'C19 H18 N2'
_chemical_formula_weight         274.35
_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                95.278(1)
_cell_angle_beta                 110.776(1)
_cell_angle_gamma                108.459(1)
_cell_formula_units_Z            4
_cell_length_a                   10.2576(6)
_cell_length_b                   12.6750(7)
_cell_length_c                   12.9218(8)
_cell_measurement_reflns_used    7515
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.24
_cell_volume                     1449.90(15)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'ω scan'
_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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13979
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0405
_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)+(0.0547P)²+0.3187P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                4445
_reflns_number_total             5087
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jo100373w_si_003.cif
_cod_data_source_block           ah34m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1449.89(15)
_cod_database_code               4025429
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.17212(15) 0.31193(11) 0.22887(11) 0.0418(3) Uani 1 1 d . . .
C2 C -0.30203(16) 0.29191(13) 0.13308(12) 0.0488(3) Uani 1 1 d . . .
H2 H -0.3102 0.2652 0.0607 0.059 Uiso 1 1 calc R . .
C3 C -0.41808(17) 0.31288(13) 0.14866(14) 0.0543(4) Uani 1 1 d . . .
H3 H -0.5059 0.2999 0.0855 0.065 Uiso 1 1 calc R . .
C4 C -0.40764(18) 0.35293(13) 0.25631(14) 0.0559(4) Uani 1 1 d . . .
H4 H -0.4871 0.3682 0.2639 0.067 Uiso 1 1 calc R . .
C5 C -0.28108(18) 0.37014(13) 0.35140(14) 0.0537(4) Uani 1 1 d . . .
H5 H -0.2753 0.3957 0.4233 0.064 Uiso 1 1 calc R . .
C6 C -0.16104(16) 0.34891(11) 0.33941(12) 0.0451(3) Uani 1 1 d . . .
C7 C -0.01924(17) 0.35424(13) 0.41787(12) 0.0501(3) Uani 1 1 d . . .
H7 H 0.0184 0.3762 0.4967 0.060 Uiso 1 1 calc R . .
C8 C 0.05090(15) 0.32160(12) 0.35722(11) 0.0451(3) Uani 1 1 d . . .
C9 C 0.19896(16) 0.31010(14) 0.38935(12) 0.0515(4) Uani 1 1 d . . .
C10 C 0.2573(2) 0.2766(2) 0.50255(15) 0.0788(6) Uani 1 1 d . . .
H10A H 0.3186 0.3437 0.5646 0.095 Uiso 1 1 calc R . .
H10B H 0.1748 0.2293 0.5184 0.095 Uiso 1 1 calc R . .
C11 C 0.3511(2) 0.2098(2) 0.48508(18) 0.0966(7) Uani 1 1 d . . .
H11A H 0.4571 0.2583 0.5192 0.116 Uiso 1 1 calc R . .
H11B H 0.3365 0.1448 0.5200 0.116 Uiso 1 1 calc R . .
C12 C 0.29847(18) 0.16944(16) 0.35735(15) 0.0658(5) Uani 1 1 d . . .
H12A H 0.3789 0.2030 0.3334 0.079 Uiso 1 1 calc R . .
H12B H 0.2633 0.0868 0.3351 0.079 Uiso 1 1 calc R . .
C13 C 0.11537(15) 0.20855(12) 0.19398(12) 0.0459(3) Uani 1 1 d . . .
C14 C 0.15471(19) 0.16258(16) 0.11327(15) 0.0634(4) Uani 1 1 d . . .
H14 H 0.2240 0.1273 0.1348 0.076 Uiso 1 1 calc R . .
C15 C 0.0917(2) 0.16876(19) 0.00100(15) 0.0763(5) Uani 1 1 d . . .
H15 H 0.1168 0.1358 -0.0528 0.092 Uiso 1 1 calc R . .
C16 C -0.0074(2) 0.22296(19) -0.03144(14) 0.0726(5) Uani 1 1 d . . .
H16 H -0.0462 0.2295 -0.1064 0.087 Uiso 1 1 calc R . .
C17 C -0.04981(17) 0.26808(15) 0.04720(12) 0.0559(4) Uani 1 1 d . . .
H17 H -0.1164 0.3055 0.0251 0.067 Uiso 1 1 calc R . .
C18 C 0.00625(15) 0.25790(12) 0.15827(11) 0.0427(3) Uani 1 1 d . . .
C19 C 0.31493(18) 0.41984(15) 0.38427(15) 0.0654(4) Uani 1 1 d . . .
H19A H 0.4106 0.4123 0.4052 0.098 Uiso 1 1 calc R . .
H19B H 0.3245 0.4840 0.4360 0.098 Uiso 1 1 calc R . .
H19C H 0.2819 0.4315 0.3084 0.098 Uiso 1 1 calc R . .
C20 C 0.87112(15) 0.72966(12) 0.26245(11) 0.0405(3) Uani 1 1 d . . .
C21 C 0.88237(17) 0.62297(13) 0.24915(13) 0.0497(3) Uani 1 1 d . . .
H21 H 0.7970 0.5566 0.2123 0.060 Uiso 1 1 calc R . .
C22 C 1.02416(18) 0.61882(14) 0.29240(14) 0.0550(4) Uani 1 1 d . . .
H22 H 1.0338 0.5484 0.2836 0.066 Uiso 1 1 calc R . .
C23 C 1.15264(17) 0.71695(14) 0.34860(13) 0.0542(4) Uani 1 1 d . . .
H23 H 1.2466 0.7114 0.3771 0.065 Uiso 1 1 calc R . .
C24 C 1.14191(16) 0.82174(14) 0.36238(13) 0.0525(4) Uani 1 1 d . . .
H24 H 1.2282 0.8873 0.4002 0.063 Uiso 1 1 calc R . .
C25 C 1.00096(15) 0.82983(12) 0.31938(11) 0.0448(3) Uani 1 1 d . . .
C26 C 0.95337(16) 0.92414(12) 0.32087(13) 0.0497(3) Uani 1 1 d . . .
H26 H 1.0154 1.0007 0.3528 0.060 Uiso 1 1 calc R . .
C27 C 0.80250(15) 0.88207(11) 0.26772(11) 0.0425(3) Uani 1 1 d . . .
C28 C 0.69308(16) 0.94063(12) 0.24046(12) 0.0459(3) Uani 1 1 d . . .
C29 C 0.73914(18) 1.04882(13) 0.32852(14) 0.0577(4) Uani 1 1 d . . .
H29A H 0.8008 1.1152 0.3123 0.069 Uiso 1 1 calc R . .
H29B H 0.7943 1.0424 0.4045 0.069 Uiso 1 1 calc R . .
C30 C 0.5894(2) 1.05666(15) 0.31642(16) 0.0674(5) Uani 1 1 d . . .
H30A H 0.5610 1.1021 0.2623 0.081 Uiso 1 1 calc R . .
H30B H 0.5957 1.0912 0.3891 0.081 Uiso 1 1 calc R . .
C31 C 0.47549(19) 0.93348(14) 0.27389(16) 0.0630(4) Uani 1 1 d . . .
H31A H 0.4393 0.9096 0.3311 0.076 Uiso 1 1 calc R . .
H31B H 0.3903 0.9253 0.2049 0.076 Uiso 1 1 calc R . .
C32 C 0.49667(15) 0.75221(12) 0.20254(11) 0.0425(3) Uani 1 1 d . . .
C33 C 0.34585(16) 0.68649(13) 0.17203(12) 0.0508(4) Uani 1 1 d . . .
H33 H 0.2835 0.7209 0.1849 0.061 Uiso 1 1 calc R . .
C34 C 0.28703(17) 0.57107(14) 0.12288(14) 0.0593(4) Uani 1 1 d . . .
H34 H 0.1864 0.5282 0.1044 0.071 Uiso 1 1 calc R . .
C35 C 0.37656(18) 0.51958(14) 0.10123(14) 0.0609(4) Uani 1 1 d . . .
H35 H 0.3358 0.4425 0.0654 0.073 Uiso 1 1 calc R . .
C36 C 0.52834(17) 0.58275(12) 0.13288(13) 0.0517(4) Uani 1 1 d . . .
H36 H 0.5886 0.5475 0.1177 0.062 Uiso 1 1 calc R . .
C37 C 0.59078(14) 0.69701(11) 0.18645(11) 0.0402(3) Uani 1 1 d . . .
C38 C 0.6584(2) 0.96302(16) 0.12058(14) 0.0654(4) Uani 1 1 d . . .
H38A H 0.6180 0.8918 0.0661 0.098 Uiso 1 1 calc R . .
H38B H 0.7492 1.0121 0.1174 0.098 Uiso 1 1 calc R . .
H38C H 0.5863 0.9991 0.1034 0.098 Uiso 1 1 calc R . .
N1 N -0.03863(12) 0.29708(10) 0.24151(9) 0.0413(3) Uani 1 1 d . . .
N2 N 0.17607(13) 0.20900(11) 0.30887(10) 0.0499(3) Uani 1 1 d . . .
N3 N 0.74734(12) 0.76365(9) 0.22986(9) 0.0410(3) Uani 1 1 d . . .
N4 N 0.55906(13) 0.86727(10) 0.25202(11) 0.0498(3) Uani 1 1 d . . .
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'
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
C2 C1 N1 131.62(12) . . ?
C2 C1 C6 121.26(13) . . ?
N1 C1 C6 107.04(12) . . ?
C3 C2 C1 117.90(14) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C2 C3 C4 121.77(15) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 120.57(14) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.49(14) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C1 118.95(13) . . ?
C5 C6 C7 133.81(14) . . ?
C1 C6 C7 107.22(12) . . ?
C8 C7 C6 107.77(12) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
C7 C8 N1 109.77(12) . . ?
C7 C8 C9 133.43(13) . . ?
N1 C8 C9 116.78(12) . . ?
N2 C9 C8 106.84(11) . . ?
N2 C9 C10 101.06(14) . . ?
C8 C9 C10 115.32(12) . . ?
N2 C9 C19 111.94(12) . . ?
C8 C9 C19 109.62(13) . . ?
C10 C9 C19 111.72(14) . . ?
C11 C10 C9 103.63(14) . . ?
C11 C10 H10A 111.0 . . ?
C9 C10 H10A 111.0 . . ?
C11 C10 H10B 111.0 . . ?
C9 C10 H10B 111.0 . . ?
H10A C10 H10B 109.0 . . ?
C12 C11 C10 106.98(14) . . ?
C12 C11 H11A 110.3 . . ?
C10 C11 H11A 110.3 . . ?
C12 C11 H11B 110.3 . . ?
C10 C11 H11B 110.3 . . ?
H11A C11 H11B 108.6 . . ?
N2 C12 C11 103.83(14) . . ?
N2 C12 H12A 111.0 . . ?
C11 C12 H12A 111.0 . . ?
N2 C12 H12B 111.0 . . ?
C11 C12 H12B 111.0 . . ?
H12A C12 H12B 109.0 . . ?
C14 C13 N2 124.35(14) . . ?
C14 C13 C18 118.52(13) . . ?
N2 C13 C18 117.13(12) . . ?
C15 C14 C13 120.52(15) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 120.46(15) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 120.02(16) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.32(15) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C13 119.93(13) . . ?
C17 C18 N1 123.07(13) . . ?
C13 C18 N1 116.99(12) . . ?
C9 C19 H19A 109.5 . . ?
C9 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C9 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 N3 132.45(13) . . ?
C21 C20 C25 120.69(12) . . ?
N3 C20 C25 106.85(11) . . ?
C22 C21 C20 117.95(14) . . ?
C22 C21 H21 121.0 . . ?
C20 C21 H21 121.0 . . ?
C21 C22 C23 121.79(14) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C24 C23 C22 120.40(14) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 119.66(14) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C20 119.50(13) . . ?
C24 C25 C26 132.89(14) . . ?
C20 C25 C26 107.60(12) . . ?
C27 C26 C25 107.47(13) . . ?
C27 C26 H26 126.3 . . ?
C25 C26 H26 126.3 . . ?
C26 C27 N3 110.49(12) . . ?
C26 C27 C28 131.12(13) . . ?
N3 C27 C28 118.33(12) . . ?
N4 C28 C27 107.04(11) . . ?
N4 C28 C29 100.61(12) . . ?
C27 C28 C29 114.46(12) . . ?
N4 C28 C38 112.50(13) . . ?
C27 C28 C38 110.25(12) . . ?
C29 C28 C38 111.58(13) . . ?
C28 C29 C30 103.46(13) . . ?
C28 C29 H29A 111.1 . . ?
C30 C29 H29A 111.1 . . ?
C28 C29 H29B 111.1 . . ?
C30 C29 H29B 111.1 . . ?
H29A C29 H29B 109.0 . . ?
C29 C30 C31 105.48(12) . . ?
C29 C30 H30A 110.6 . . ?
C31 C30 H30A 110.6 . . ?
C29 C30 H30B 110.6 . . ?
C31 C30 H30B 110.6 . . ?
H30A C30 H30B 108.8 . . ?
N4 C31 C30 104.20(13) . . ?
N4 C31 H31A 110.9 . . ?
C30 C31 H31A 110.9 . . ?
N4 C31 H31B 110.9 . . ?
C30 C31 H31B 110.9 . . ?
H31A C31 H31B 108.9 . . ?
N4 C32 C33 122.64(13) . . ?
N4 C32 C37 118.90(12) . . ?
C33 C32 C37 118.40(13) . . ?
C34 C33 C32 121.12(14) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C35 C34 C33 120.17(14) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 119.88(15) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C37 C36 C35 120.87(14) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C32 119.34(13) . . ?
C36 C37 N3 123.51(12) . . ?
C32 C37 N3 117.13(12) . . ?
C28 C38 H38A 109.5 . . ?
C28 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C28 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C8 N1 C1 108.16(10) . . ?
C8 N1 C18 121.63(11) . . ?
C1 N1 C18 130.11(11) . . ?
C13 N2 C12 122.06(13) . . ?
C13 N2 C9 116.56(11) . . ?
C12 N2 C9 109.32(12) . . ?
C27 N3 C20 107.59(11) . . ?
C27 N3 C37 121.29(11) . . ?
C20 N3 C37 130.12(11) . . ?
C32 N4 C31 124.32(12) . . ?
C32 N4 C28 119.97(11) . . ?
C31 N4 C28 110.68(12) . . ?
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
C1 C2 1.389(2) . ?
C1 N1 1.3953(17) . ?
C1 C6 1.4145(19) . ?
C2 C3 1.374(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.391(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.396(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.424(2) . ?
C7 C8 1.353(2) . ?
C7 H7 0.9300 . ?
C8 N1 1.3912(17) . ?
C8 C9 1.485(2) . ?
C9 N2 1.473(2) . ?
C9 C10 1.527(2) . ?
C9 C19 1.542(2) . ?
C10 C11 1.526(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.521(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N2 1.4556(18) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.388(2) . ?
C13 N2 1.3900(18) . ?
C13 C18 1.4096(19) . ?
C14 C15 1.384(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.369(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.383(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.379(2) . ?
C17 H17 0.9300 . ?
C18 N1 1.4190(16) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.3934(19) . ?
C20 N3 1.4055(16) . ?
C20 C25 1.410(2) . ?
C21 C22 1.381(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.389(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.368(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.394(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.428(2) . ?
C26 C27 1.3443(19) . ?
C26 H26 0.9300 . ?
C27 N3 1.3939(17) . ?
C27 C28 1.4933(19) . ?
C28 N4 1.4624(18) . ?
C28 C29 1.523(2) . ?
C28 C38 1.536(2) . ?
C29 C30 1.524(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.529(2) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 N4 1.4502(18) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 N4 1.3755(18) . ?
C32 C33 1.390(2) . ?
C32 C37 1.4171(19) . ?
C33 C34 1.381(2) . ?
C33 H33 0.9300 . ?
C34 C35 1.370(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.390(2) . ?
C35 H35 0.9300 . ?
C36 C37 1.379(2) . ?
C36 H36 0.9300 . ?
C37 N3 1.4220(17) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 178.48(14) . . . . ?
C6 C1 C2 C3 2.2(2) . . . . ?
C1 C2 C3 C4 0.0(2) . . . . ?
C2 C3 C4 C5 -1.7(2) . . . . ?
C3 C4 C5 C6 1.0(2) . . . . ?
C4 C5 C6 C1 1.1(2) . . . . ?
C4 C5 C6 C7 -177.72(15) . . . . ?
C2 C1 C6 C5 -2.7(2) . . . . ?
N1 C1 C6 C5 -179.86(12) . . . . ?
C2 C1 C6 C7 176.36(13) . . . . ?
N1 C1 C6 C7 -0.76(15) . . . . ?
C5 C6 C7 C8 178.69(15) . . . . ?
C1 C6 C7 C8 -0.22(16) . . . . ?
C6 C7 C8 N1 1.13(17) . . . . ?
C6 C7 C8 C9 179.65(15) . . . . ?
C7 C8 C9 N2 143.12(16) . . . . ?
N1 C8 C9 N2 -38.44(16) . . . . ?
C7 C8 C9 C10 31.7(3) . . . . ?
N1 C8 C9 C10 -149.84(15) . . . . ?
C7 C8 C9 C19 -95.39(19) . . . . ?
N1 C8 C9 C19 83.04(16) . . . . ?
N2 C9 C10 C11 35.22(19) . . . . ?
C8 C9 C10 C11 150.00(16) . . . . ?
C19 C9 C10 C11 -84.0(2) . . . . ?
C9 C10 C11 C12 -20.7(2) . . . . ?
C10 C11 C12 N2 -2.5(2) . . . . ?
N2 C13 C14 C15 -178.12(16) . . . . ?
C18 C13 C14 C15 2.2(2) . . . . ?
C13 C14 C15 C16 1.7(3) . . . . ?
C14 C15 C16 C17 -2.6(3) . . . . ?
C15 C16 C17 C18 -0.6(3) . . . . ?
C16 C17 C18 C13 4.5(2) . . . . ?
C16 C17 C18 N1 -176.69(15) . . . . ?
C14 C13 C18 C17 -5.3(2) . . . . ?
N2 C13 C18 C17 175.01(13) . . . . ?
C14 C13 C18 N1 175.86(13) . . . . ?
N2 C13 C18 N1 -3.85(19) . . . . ?
N3 C20 C21 C22 -179.72(13) . . . . ?
C25 C20 C21 C22 -0.6(2) . . . . ?
C20 C21 C22 C23 0.6(2) . . . . ?
C21 C22 C23 C24 -0.2(2) . . . . ?
C22 C23 C24 C25 -0.2(2) . . . . ?
C23 C24 C25 C20 0.2(2) . . . . ?
C23 C24 C25 C26 179.29(15) . . . . ?
C21 C20 C25 C24 0.2(2) . . . . ?
N3 C20 C25 C24 179.54(12) . . . . ?
C21 C20 C25 C26 -179.10(12) . . . . ?
N3 C20 C25 C26 0.22(14) . . . . ?
C24 C25 C26 C27 -179.01(15) . . . . ?
C20 C25 C26 C27 0.19(16) . . . . ?
C25 C26 C27 N3 -0.53(16) . . . . ?
C25 C26 C27 C28 -177.50(13) . . . . ?
C26 C27 C28 N4 -144.29(15) . . . . ?
N3 C27 C28 N4 38.94(16) . . . . ?
C26 C27 C28 C29 -33.7(2) . . . . ?
N3 C27 C28 C29 149.50(13) . . . . ?
C26 C27 C28 C38 93.03(19) . . . . ?
N3 C27 C28 C38 -83.73(15) . . . . ?
N4 C28 C29 C30 -38.27(15) . . . . ?
C27 C28 C29 C30 -152.65(13) . . . . ?
C38 C28 C29 C30 81.26(16) . . . . ?
C28 C29 C30 C31 28.06(17) . . . . ?
C29 C30 C31 N4 -6.46(18) . . . . ?
N4 C32 C33 C34 -179.76(13) . . . . ?
C37 C32 C33 C34 -2.6(2) . . . . ?
C32 C33 C34 C35 -1.3(2) . . . . ?
C33 C34 C35 C36 2.5(2) . . . . ?
C34 C35 C36 C37 0.3(2) . . . . ?
C35 C36 C37 C32 -4.2(2) . . . . ?
C35 C36 C37 N3 174.23(13) . . . . ?
N4 C32 C37 C36 -177.45(12) . . . . ?
C33 C32 C37 C36 5.30(19) . . . . ?
N4 C32 C37 N3 4.03(18) . . . . ?
C33 C32 C37 N3 -173.22(12) . . . . ?
C7 C8 N1 C1 -1.62(16) . . . . ?
C9 C8 N1 C1 179.58(12) . . . . ?
C7 C8 N1 C18 -178.38(12) . . . . ?
C9 C8 N1 C18 2.82(19) . . . . ?
C2 C1 N1 C8 -175.26(15) . . . . ?
C6 C1 N1 C8 1.44(15) . . . . ?
C2 C1 N1 C18 1.1(2) . . . . ?
C6 C1 N1 C18 177.83(13) . . . . ?
C17 C18 N1 C8 -158.05(14) . . . . ?
C13 C18 N1 C8 20.78(19) . . . . ?
C17 C18 N1 C1 26.0(2) . . . . ?
C13 C18 N1 C1 -155.19(13) . . . . ?
C14 C13 N2 C12 5.6(2) . . . . ?
C18 C13 N2 C12 -174.66(14) . . . . ?
C14 C13 N2 C9 144.21(15) . . . . ?
C18 C13 N2 C9 -36.09(18) . . . . ?
C11 C12 N2 C13 167.61(15) . . . . ?
C11 C12 N2 C9 26.45(18) . . . . ?
C8 C9 N2 C13 56.21(15) . . . . ?
C10 C9 N2 C13 177.17(12) . . . . ?
C19 C9 N2 C13 -63.80(16) . . . . ?
C8 C9 N2 C12 -160.26(12) . . . . ?
C10 C9 N2 C12 -39.30(15) . . . . ?
C19 C9 N2 C12 79.74(15) . . . . ?
C26 C27 N3 C20 0.68(15) . . . . ?
C28 C27 N3 C20 178.08(11) . . . . ?
C26 C27 N3 C37 170.36(12) . . . . ?
C28 C27 N3 C37 -12.24(18) . . . . ?
C21 C20 N3 C27 178.68(14) . . . . ?
C25 C20 N3 C27 -0.53(14) . . . . ?
C21 C20 N3 C37 10.2(2) . . . . ?
C25 C20 N3 C37 -168.98(12) . . . . ?
C36 C37 N3 C27 170.17(13) . . . . ?
C32 C37 N3 C27 -11.38(17) . . . . ?
C36 C37 N3 C20 -22.7(2) . . . . ?
C32 C37 N3 C20 155.72(12) . . . . ?
C33 C32 N4 C31 -2.4(2) . . . . ?
C37 C32 N4 C31 -179.56(14) . . . . ?
C33 C32 N4 C28 -154.96(13) . . . . ?
C37 C32 N4 C28 27.91(18) . . . . ?
C30 C31 N4 C32 -173.89(13) . . . . ?
C30 C31 N4 C28 -19.18(18) . . . . ?
C27 C28 N4 C32 -47.68(16) . . . . ?
C29 C28 N4 C32 -167.55(12) . . . . ?
C38 C28 N4 C32 73.58(16) . . . . ?
C27 C28 N4 C31 156.36(12) . . . . ?
C29 C28 N4 C31 36.48(15) . . . . ?
C38 C28 N4 C31 -82.38(16) . . . . ?
