#------------------------------------------------------------------------------
#$Date: 2016-05-28 05:22:37 +0300 (Sat, 28 May 2016) $
#$Revision: 183133 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/33/1543370.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1543370
loop_
_publ_author_name
'Joseph, J. M.'
'Viswanathan, Vijayan'
'Velmurugan, Devadasan'
_publ_section_title
;
 6b-Hydroxy-17-methyl-15-(3-nitrophenyl)-6b,7,16,17-tetrahydro-7,14a-methanonaphtho[1',8':1,2,3]pyrrolo[3',2':8,8a]azuleno[5,6-b]quinolin-14(15H)-one
 dichloromethane hemisolvate
;
_journal_coeditor_code           SU4048
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x160828
_journal_paper_doi               10.1107/S2414314616008282
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C34 H25 N3 O4, 0.5C H2 Cl2'
_chemical_formula_moiety         'C34 H25 N3 O4, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C34.5 H26 Cl N3 O4'
_chemical_formula_weight         582.03
_chemical_name_systematic
'6b-Hydroxy-17-methyl-15-(3-nitrophenyl)-6b,7,16,17-tetrahydro-7,14a-methanonaphtho[1',8':1,2,3]pyrrolo[3',2':8,8a]azuleno[5,6-b]quinolin-14(15H)-one dichloromethane hemisolvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2014/7
_cell_angle_alpha                94.490(2)
_cell_angle_beta                 93.300(2)
_cell_angle_gamma                107.5540(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3566(3)
_cell_length_b                   12.1189(4)
_cell_length_c                   12.7055(4)
_cell_measurement_reflns_used    5597
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.509
_cell_measurement_theta_min      1.614
_cell_volume                     1364.39(8)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae et al.,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART APEXII area-detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_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            20602
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.509
_diffrn_reflns_theta_min         1.614
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_description       block
_exptl_crystal_F_000             606
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.807
_refine_ls_extinction_coef       0.012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0741P)²+0.7773P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1507
_reflns_number_gt                4781
_reflns_number_total             5597
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            su4048sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C34.50 H26 Cl1 N3 O4'
_cod_database_code               1543370
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.980
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
C C35 0.9773(8) 0.5614(7) 0.4596(8) 0.122(3) Uani d 0.5
H H35A 0.8820 0.5779 0.4543 0.146 Uiso calc 0.5
H H35B 1.0486 0.6182 0.4233 0.146 Uiso calc 0.5
Cl Cl1 1.04569(14) 0.57364(13) 0.59887(11) 0.1339(5) Uani d 1
C C1 0.72811(18) 0.87889(14) 0.84196(13) 0.0306(4) Uani d 1
C C2 0.6091(2) 0.91913(14) 0.78307(14) 0.0343(4) Uani d 1
C C3 0.4613(2) 0.90609(18) 0.79707(16) 0.0445(4) Uani d 1
H H3 0.4119 0.8591 0.8466 0.053 Uiso calc 1
C C4 0.3853(3) 0.9663(2) 0.73399(19) 0.0588(6) Uani d 1
H H4 0.2847 0.9578 0.7430 0.071 Uiso calc 1
C C5 0.4541(3) 1.0362(2) 0.66084(19) 0.0638(7) Uani d 1
H H5 0.4007 1.0753 0.6223 0.077 Uiso calc 1
C C6 0.6059(3) 1.04980(18) 0.64289(16) 0.0516(5) Uani d 1
C C7 0.6941(4) 1.1164(2) 0.56918(18) 0.0675(7) Uani d 1
H H7 0.6521 1.1594 0.5263 0.081 Uiso calc 1
C C8 0.8393(4) 1.1184(2) 0.56030(19) 0.0658(7) Uani d 1
H H8 0.8944 1.1634 0.5116 0.079 Uiso calc 1
C C9 0.9087(3) 1.05452(18) 0.62237(16) 0.0514(5) Uani d 1
H H9 1.0073 1.0558 0.6141 0.062 Uiso calc 1
C C10 0.8275(2) 0.99051(15) 0.69512(14) 0.0379(4) Uani d 1
C C11 0.6784(2) 0.98855(15) 0.70502(14) 0.0386(4) Uani d 1
C C12 0.86515(19) 0.91164(15) 0.77043(13) 0.0330(4) Uani d 1
C C13 0.86429(19) 0.79050(15) 0.71955(14) 0.0339(4) Uani d 1
H H13 0.9619 0.7940 0.6933 0.041 Uiso calc 1
C C14 0.73823(19) 0.73871(14) 0.63388(13) 0.0329(4) Uani d 1
C C15 0.6529(2) 0.69894(16) 0.45693(14) 0.0393(4) Uani d 1
C C16 0.6839(3) 0.7051(2) 0.34972(16) 0.0538(5) Uani d 1
H H16 0.7825 0.7363 0.3329 0.065 Uiso calc 1
C C17 0.5707(3) 0.6658(2) 0.27066(17) 0.0618(6) Uani d 1
H H17 0.5930 0.6713 0.2005 0.074 Uiso calc 1
C C18 0.4214(3) 0.6173(2) 0.29334(17) 0.0591(6) Uani d 1
H H18 0.3451 0.5922 0.2386 0.071 Uiso calc 1
C C19 0.3883(3) 0.6071(2) 0.39542(17) 0.0544(5) Uani d 1
H H19 0.2892 0.5731 0.4100 0.065 Uiso calc 1
C C20 0.5024(2) 0.64736(16) 0.47987(15) 0.0408(4) Uani d 1
C C21 0.4750(2) 0.63939(17) 0.58695(15) 0.0416(4) Uani d 1
H H21 0.3783 0.6038 0.6054 0.050 Uiso calc 1
C C22 0.5905(2) 0.68392(15) 0.66374(14) 0.0345(4) Uani d 1
C C23 0.5629(2) 0.67639(14) 0.77782(14) 0.0345(4) Uani d 1
C C24 0.69506(19) 0.74606(14) 0.85484(13) 0.0312(4) Uani d 1
C C25 0.8359(2) 0.71954(16) 0.81484(14) 0.0361(4) Uani d 1
H H25A 0.9205 0.7455 0.8683 0.043 Uiso calc 1
H H25B 0.8154 0.6372 0.7939 0.043 Uiso calc 1
C C26 0.6759(2) 0.85428(16) 1.01904(14) 0.0395(4) Uani d 1
H H26A 0.5768 0.8643 1.0171 0.047 Uiso calc 1
H H26B 0.7194 0.8689 1.0919 0.047 Uiso calc 1
C C27 0.6661(2) 0.73169(15) 0.97300(13) 0.0351(4) Uani d 1
H H27 0.5620 0.6824 0.9750 0.042 Uiso calc 1
C C28 0.7674(2) 0.67420(15) 1.02952(13) 0.0342(4) Uani d 1
C C29 0.8895(2) 0.73465(17) 1.10098(15) 0.0432(4) Uani d 1
H H29 0.9135 0.8150 1.1141 0.052 Uiso calc 1
C C30 0.9760(2) 0.67755(19) 1.15298(17) 0.0501(5) Uani d 1
H H30 1.0570 0.7199 1.2004 0.060 Uiso calc 1
C C31 0.9431(2) 0.55854(18) 1.13504(17) 0.0466(5) Uani d 1
H H31 1.0002 0.5195 1.1701 0.056 Uiso calc 1
C C32 0.8232(2) 0.49940(16) 1.06359(15) 0.0393(4) Uani d 1
C C33 0.7352(2) 0.55443(16) 1.01075(14) 0.0362(4) Uani d 1
H H33 0.6550 0.5115 0.9630 0.043 Uiso calc 1
C C34 0.7644(2) 1.05220(16) 0.97148(15) 0.0410(4) Uani d 1
H H34A 0.6616 1.0512 0.9610 0.061 Uiso calc 1
H H34B 0.8232 1.1004 0.9231 0.061 Uiso calc 1
H H34C 0.8031 1.0828 1.0430 0.061 Uiso calc 1
N N1 0.76883(18) 0.74405(13) 0.53420(12) 0.0388(4) Uani d 1
N N2 0.77263(16) 0.93343(12) 0.95215(11) 0.0339(3) Uani d 1
N N3 0.7856(2) 0.37245(15) 1.04308(16) 0.0505(4) Uani d 1
O O1 1.00338(14) 0.96413(12) 0.83179(10) 0.0437(3) Uani d 1
H H1 0.9886 0.9675 0.8948 0.066 Uiso calc 1
O O2 0.44393(16) 0.61858(13) 0.80500(11) 0.0509(4) Uani d 1
O O3 0.8470(2) 0.32270(15) 1.10228(18) 0.0773(6) Uani d 1
O O4 0.6955(2) 0.32303(14) 0.96856(16) 0.0652(5) Uani d 1
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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle
Cl1 C35 Cl1 2_766 110.6(4)
Cl1 C35 H35A 2_766 109.5
Cl1 C35 H35A . 109.5
Cl1 C35 H35B 2_766 109.5
Cl1 C35 H35B . 109.5
H35A C35 H35B . 108.1
C35 Cl1 C35 2_766 69.4(4)
N2 C1 C2 . 114.47(13)
N2 C1 C24 . 102.71(13)
C2 C1 C24 . 119.05(14)
N2 C1 C12 . 111.49(13)
C2 C1 C12 . 103.26(13)
C24 C1 C12 . 105.70(12)
C3 C2 C11 . 118.97(17)
C3 C2 C1 . 132.75(17)
C11 C2 C1 . 108.13(15)
C2 C3 C4 . 118.2(2)
C2 C3 H3 . 120.9
C4 C3 H3 . 120.9
C5 C4 C3 . 122.5(2)
C5 C4 H4 . 118.7
C3 C4 H4 . 118.7
C4 C5 C6 . 120.7(2)
C4 C5 H5 . 119.7
C6 C5 H5 . 119.7
C11 C6 C5 . 115.9(2)
C11 C6 C7 . 115.7(2)
C5 C6 C7 . 128.4(2)
C8 C7 C6 . 121.0(2)
C8 C7 H7 . 119.5
C6 C7 H7 . 119.5
C7 C8 C9 . 122.2(2)
C7 C8 H8 . 118.9
C9 C8 H8 . 118.9
C10 C9 C8 . 118.4(2)
C10 C9 H9 . 120.8
C8 C9 H9 . 120.8
C9 C10 C11 . 119.77(19)
C9 C10 C12 . 131.86(19)
C11 C10 C12 . 108.32(15)
C10 C11 C6 . 122.96(19)
C10 C11 C2 . 113.41(16)
C6 C11 C2 . 123.63(19)
O1 C12 C10 . 112.78(14)
O1 C12 C13 . 108.69(14)
C10 C12 C13 . 115.62(14)
O1 C12 C1 . 111.83(13)
C10 C12 C1 . 105.09(14)
C13 C12 C1 . 102.33(13)
C14 C13 C25 . 109.51(14)
C14 C13 C12 . 112.85(14)
C25 C13 C12 . 100.88(13)
C14 C13 H13 . 111.1
C25 C13 H13 . 111.1
C12 C13 H13 . 111.1
N1 C14 C22 . 122.45(16)
N1 C14 C13 . 118.71(15)
C22 C14 C13 . 118.83(15)
N1 C15 C16 . 118.87(18)
N1 C15 C20 . 122.78(16)
C16 C15 C20 . 118.35(18)
C17 C16 C15 . 120.6(2)
C17 C16 H16 . 119.7
C15 C16 H16 . 119.7
C16 C17 C18 . 121.0(2)
C16 C17 H17 . 119.5
C18 C17 H17 . 119.5
C19 C18 C17 . 119.8(2)
C19 C18 H18 . 120.1
C17 C18 H18 . 120.1
C18 C19 C20 . 120.9(2)
C18 C19 H19 . 119.6
C20 C19 H19 . 119.6
C21 C20 C19 . 123.51(19)
C21 C20 C15 . 117.29(17)
C19 C20 C15 . 119.20(18)
C22 C21 C20 . 119.85(17)
C22 C21 H21 . 120.1
C20 C21 H21 . 120.1
C21 C22 C14 . 119.27(16)
C21 C22 C23 . 120.40(16)
C14 C22 C23 . 120.33(16)
O2 C23 C22 . 121.66(17)
O2 C23 C24 . 123.66(16)
C22 C23 C24 . 114.67(14)
C23 C24 C25 . 106.43(13)
C23 C24 C27 . 113.57(14)
C25 C24 C27 . 117.49(14)
C23 C24 C1 . 109.24(13)
C25 C24 C1 . 103.19(13)
C27 C24 C1 . 106.26(13)
C13 C25 C24 . 101.59(13)
C13 C25 H25A . 111.5
C24 C25 H25A . 111.5
C13 C25 H25B . 111.5
C24 C25 H25B . 111.5
H25A C25 H25B . 109.3
N2 C26 C27 . 105.75(13)
N2 C26 H26A . 110.6
C27 C26 H26A . 110.6
N2 C26 H26B . 110.6
C27 C26 H26B . 110.6
H26A C26 H26B . 108.7
C28 C27 C26 . 116.14(15)
C28 C27 C24 . 113.91(14)
C26 C27 C24 . 103.52(13)
C28 C27 H27 . 107.6
C26 C27 H27 . 107.6
C24 C27 H27 . 107.6
C33 C28 C29 . 118.07(17)
C33 C28 C27 . 118.35(16)
C29 C28 C27 . 123.57(16)
C30 C29 C28 . 121.33(18)
C30 C29 H29 . 119.3
C28 C29 H29 . 119.3
C31 C30 C29 . 120.57(19)
C31 C30 H30 . 119.7
C29 C30 H30 . 119.7
C32 C31 C30 . 117.83(18)
C32 C31 H31 . 121.1
C30 C31 H31 . 121.1
C31 C32 C33 . 122.66(18)
C31 C32 N3 . 118.94(17)
C33 C32 N3 . 118.40(18)
C32 C33 C28 . 119.54(17)
C32 C33 H33 . 120.2
C28 C33 H33 . 120.2
N2 C34 H34A . 109.5
N2 C34 H34B . 109.5
H34A C34 H34B . 109.5
N2 C34 H34C . 109.5
H34A C34 H34C . 109.5
H34B C34 H34C . 109.5
C14 N1 C15 . 118.27(16)
C34 N2 C26 . 111.60(14)
C34 N2 C1 . 115.28(14)
C26 N2 C1 . 105.85(13)
O4 N3 O3 . 123.81(19)
O4 N3 C32 . 118.46(17)
O3 N3 C32 . 117.7(2)
C12 O1 H1 . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C35 Cl1 2_766 1.690(9)
C35 Cl1 . 1.825(11)
C35 H35A . 0.9700
C35 H35B . 0.9700
Cl1 C35 2_766 1.690(9)
C1 N2 . 1.481(2)
C1 C2 . 1.525(2)
C1 C24 . 1.569(2)
C1 C12 . 1.585(2)
C2 C3 . 1.367(3)
C2 C11 . 1.410(3)
C3 C4 . 1.422(3)
C3 H3 . 0.9300
C4 C5 . 1.363(4)
C4 H4 . 0.9300
C5 C6 . 1.413(4)
C5 H5 . 0.9300
C6 C11 . 1.403(3)
C6 C7 . 1.420(4)
C7 C8 . 1.363(4)
C7 H7 . 0.9300
C8 C9 . 1.408(3)
C8 H8 . 0.9300
C9 C10 . 1.368(3)
C9 H9 . 0.9300
C10 C11 . 1.402(3)
C10 C12 . 1.503(2)
C12 O1 . 1.413(2)
C12 C13 . 1.555(2)
C13 C14 . 1.506(2)
C13 C25 . 1.529(2)
C13 H13 . 0.9800
C14 N1 . 1.317(2)
C14 C22 . 1.429(2)
C15 N1 . 1.369(2)
C15 C16 . 1.412(3)
C15 C20 . 1.416(3)
C16 C17 . 1.362(3)
C16 H16 . 0.9300
C17 C18 . 1.398(4)
C17 H17 . 0.9300
C18 C19 . 1.357(3)
C18 H18 . 0.9300
C19 C20 . 1.415(3)
C19 H19 . 0.9300
C20 C21 . 1.404(3)
C21 C22 . 1.362(3)
C21 H21 . 0.9300
C22 C23 . 1.492(2)
C23 O2 . 1.209(2)
C23 C24 . 1.517(2)
C24 C25 . 1.551(2)
C24 C27 . 1.555(2)
C25 H25A . 0.9700
C25 H25B . 0.9700
C26 N2 . 1.468(2)
C26 C27 . 1.527(2)
C26 H26A . 0.9700
C26 H26B . 0.9700
C27 C28 . 1.516(2)
C27 H27 . 0.9800
C28 C33 . 1.389(2)
C28 C29 . 1.392(3)
C29 C30 . 1.385(3)
C29 H29 . 0.9300
C30 C31 . 1.378(3)
C30 H30 . 0.9300
C31 C32 . 1.376(3)
C31 H31 . 0.9300
C32 C33 . 1.382(3)
C32 N3 . 1.469(2)
C33 H33 . 0.9300
C34 N2 . 1.467(2)
C34 H34A . 0.9600
C34 H34B . 0.9600
C34 H34C . 0.9600
N3 O4 . 1.217(3)
N3 O3 . 1.221(2)
O1 H1 . 0.8200
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1 N2 . 0.82 2.12 2.669(2) 124
C25 H25A O3 2_767 0.97 2.57 3.289(3) 131
C27 H27 O4 2_667 0.98 2.54 3.384(3) 145
C29 H29 O1 2_777 0.93 2.58 3.502(2) 174
C34 H34C O1 2_777 0.96 2.56 3.274(2) 131
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
Cl1 C35 Cl1 C35 2_766 2_766 0.0010(10)
N2 C1 C2 C3 . . -66.1(2)
C24 C1 C2 C3 . . 55.9(3)
C12 C1 C2 C3 . . 172.54(19)
N2 C1 C2 C11 . . 109.33(16)
C24 C1 C2 C11 . . -128.72(15)
C12 C1 C2 C11 . . -12.05(17)
C11 C2 C3 C4 . . -1.8(3)
C1 C2 C3 C4 . . 173.16(18)
C2 C3 C4 C5 . . -0.1(3)
C3 C4 C5 C6 . . 1.4(4)
C4 C5 C6 C11 . . -0.6(3)
C4 C5 C6 C7 . . 178.6(2)
C11 C6 C7 C8 . . 0.6(3)
C5 C6 C7 C8 . . -178.6(2)
C6 C7 C8 C9 . . 0.5(4)
C7 C8 C9 C10 . . -1.3(4)
C8 C9 C10 C11 . . 0.9(3)
C8 C9 C10 C12 . . 178.13(19)
C9 C10 C11 C6 . . 0.1(3)
C12 C10 C11 C6 . . -177.66(17)
C9 C10 C11 C2 . . -179.95(17)
C12 C10 C11 C2 . . 2.3(2)
C5 C6 C11 C10 . . 178.40(18)
C7 C6 C11 C10 . . -0.9(3)
C5 C6 C11 C2 . . -1.5(3)
C7 C6 C11 C2 . . 179.21(18)
C3 C2 C11 C10 . . -177.16(16)
C1 C2 C11 C10 . . 6.7(2)
C3 C2 C11 C6 . . 2.7(3)
C1 C2 C11 C6 . . -173.40(17)
C9 C10 C12 O1 . . 50.7(3)
C11 C10 C12 O1 . . -131.82(15)
C9 C10 C12 C13 . . -75.2(3)
C11 C10 C12 C13 . . 102.24(17)
C9 C10 C12 C1 . . 172.82(19)
C11 C10 C12 C1 . . -9.75(18)
N2 C1 C12 O1 . . 12.32(19)
C2 C1 C12 O1 . . 135.70(14)
C24 C1 C12 O1 . . -98.54(15)
N2 C1 C12 C10 . . -110.37(15)
C2 C1 C12 C10 . . 13.01(16)
C24 C1 C12 C10 . . 138.77(14)
N2 C1 C12 C13 . . 128.48(14)
C2 C1 C12 C13 . . -108.14(14)
C24 C1 C12 C13 . . 17.62(16)
O1 C12 C13 C14 . . -167.20(13)
C10 C12 C13 C14 . . -39.2(2)
C1 C12 C13 C14 . . 74.39(16)
O1 C12 C13 C25 . . 76.05(15)
C10 C12 C13 C25 . . -155.96(15)
C1 C12 C13 C25 . . -42.37(15)
C25 C13 C14 N1 . . -146.84(15)
C12 C13 C14 N1 . . 101.65(17)
C25 C13 C14 C22 . . 32.1(2)
C12 C13 C14 C22 . . -79.39(19)
N1 C15 C16 C17 . . -177.1(2)
C20 C15 C16 C17 . . 2.2(3)
C15 C16 C17 C18 . . -0.7(4)
C16 C17 C18 C19 . . -1.2(4)
C17 C18 C19 C20 . . 1.5(4)
C18 C19 C20 C21 . . 179.9(2)
C18 C19 C20 C15 . . 0.0(3)
N1 C15 C20 C21 . . -2.4(3)
C16 C15 C20 C21 . . 178.30(18)
N1 C15 C20 C19 . . 177.45(18)
C16 C15 C20 C19 . . -1.8(3)
C19 C20 C21 C22 . . -177.75(19)
C15 C20 C21 C22 . . 2.1(3)
C20 C21 C22 C14 . . 0.2(3)
C20 C21 C22 C23 . . 179.79(17)
N1 C14 C22 C21 . . -2.7(3)
C13 C14 C22 C21 . . 178.38(16)
N1 C14 C22 C23 . . 177.75(16)
C13 C14 C22 C23 . . -1.2(2)
C21 C22 C23 O2 . . 9.6(3)
C14 C22 C23 O2 . . -170.85(17)
C21 C22 C23 C24 . . -170.58(16)
C14 C22 C23 C24 . . 9.0(2)
O2 C23 C24 C25 . . 133.54(18)
C22 C23 C24 C25 . . -46.27(18)
O2 C23 C24 C27 . . 2.7(2)
C22 C23 C24 C27 . . -177.08(14)
O2 C23 C24 C1 . . -115.68(19)
C22 C23 C24 C1 . . 64.51(18)
N2 C1 C24 C23 . . 143.44(13)
C2 C1 C24 C23 . . 15.78(19)
C12 C1 C24 C23 . . -99.60(15)
N2 C1 C24 C25 . . -103.65(14)
C2 C1 C24 C25 . . 128.70(15)
C12 C1 C24 C25 . . 13.31(16)
N2 C1 C24 C27 . . 20.56(16)
C2 C1 C24 C27 . . -107.10(16)
C12 C1 C24 C27 . . 137.52(14)
C14 C13 C25 C24 . . -67.50(16)
C12 C13 C25 C24 . . 51.69(16)
C23 C24 C25 C13 . . 74.97(16)
C27 C24 C25 C13 . . -156.47(15)
C1 C24 C25 C13 . . -39.98(16)
N2 C26 C27 C28 . . 99.87(17)
N2 C26 C27 C24 . . -25.75(18)
C23 C24 C27 C28 . . 115.65(16)
C25 C24 C27 C28 . . -9.4(2)
C1 C24 C27 C28 . . -124.24(15)
C23 C24 C27 C26 . . -117.31(15)
C25 C24 C27 C26 . . 117.61(16)
C1 C24 C27 C26 . . 2.80(17)
C26 C27 C28 C33 . . 162.61(15)
C24 C27 C28 C33 . . -77.2(2)
C26 C27 C28 C29 . . -16.1(2)
C24 C27 C28 C29 . . 104.12(19)
C33 C28 C29 C30 . . -0.6(3)
C27 C28 C29 C30 . . 178.04(18)
C28 C29 C30 C31 . . 0.0(3)
C29 C30 C31 C32 . . 0.5(3)
C30 C31 C32 C33 . . -0.6(3)
C30 C31 C32 N3 . . -179.94(18)
C31 C32 C33 C28 . . 0.0(3)
N3 C32 C33 C28 . . 179.36(15)
C29 C28 C33 C32 . . 0.6(2)
C27 C28 C33 C32 . . -178.12(15)
C22 C14 N1 C15 . . 2.4(2)
C13 C14 N1 C15 . . -178.63(15)
C16 C15 N1 C14 . . 179.40(18)
C20 C15 N1 C14 . . 0.2(3)
C27 C26 N2 C34 . . 166.85(15)
C27 C26 N2 C1 . . 40.71(17)
C2 C1 N2 C34 . . -30.8(2)
C24 C1 N2 C34 . . -161.30(14)
C12 C1 N2 C34 . . 85.94(17)
C2 C1 N2 C26 . . 93.07(16)
C24 C1 N2 C26 . . -37.43(16)
C12 C1 N2 C26 . . -150.18(14)
C31 C32 N3 O4 . . -168.67(18)
C33 C32 N3 O4 . . 11.9(3)
C31 C32 N3 O3 . . 11.4(3)
C33 C32 N3 O3 . . -168.04(19)

_cod_database_fobs_code 1543370
