#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:16:06 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289364 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/24/7132486.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_7132486
loop_
_publ_author_name
'Zhang, Xuan'
'Song, Xiaoxiao'
'Ni, Qijian'
_publ_section_title
;
 Organocatalytic regio- and enantioselective C1-arylation of
 β,γ-alkynyl-α-imino esters with
 pyrrolo[2,1-a]isoquinolines.
;
_journal_issue                   7
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              831
_journal_page_last               834
_journal_paper_doi               10.1039/d3cc04946a
_journal_volume                  60
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C34 H28 N2 O6'
_chemical_formula_sum            'C34 H28 N2 O6'
_chemical_formula_weight         560.58
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-22
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-04-28 deposited with the CCDC.	2023-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2858(6)
_cell_length_b                   10.8685(7)
_cell_length_c                   27.6229(17)
_cell_measurement_reflns_used    9207
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      71.847
_cell_measurement_theta_min      4.373
_cell_volume                     2787.8(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker D8 Venture diffractrometer'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0969
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            86659
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.594
_diffrn_reflns_theta_min         3.200
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1557 before and 0.0859 after correction.
The Ratio of minimum to maximum transmission is 0.5787.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details
;
 Flack x determined using 2034 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.13(7)
_refine_ls_extinction_coef       0.0033(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0733P)²+0.1366P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1124
_reflns_Friedel_coverage         0.758
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5006
_reflns_number_total             5556
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc04946a2.cif
_cod_data_source_block           20230421i
_cod_depositor_comments
'Adding full bibliography for 7132486--7132487.cif.'
_cod_database_code               7132486
_shelx_shelxl_version_number     2019/2
_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_max   0.915
_shelx_estimated_absorpt_t_min   0.895
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C28(H28A,H28B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C30(H30), C31(H31), C32(H32), C33(H33),
  C34(H34)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C26(H26A,H26B,H26C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.7344(2) 0.0990(2) 0.80967(7) 0.0759(6) Uani 1 1 d . . . . .
O2 O 0.8675(2) 0.2162(2) 0.76066(6) 0.0611(5) Uani 1 1 d . . . . .
O3 O 0.6262(3) 0.67247(18) 0.71153(9) 0.0806(7) Uani 1 1 d . . . . .
O4 O 0.7316(2) 0.51544(18) 0.74888(7) 0.0610(4) Uani 1 1 d . . . . .
O5 O 0.6511(3) 0.4574(2) 0.56960(7) 0.0696(5) Uani 1 1 d . . . . .
N1 N 0.5552(2) -0.02416(17) 0.67844(8) 0.0507(5) Uani 1 1 d . . . . .
N2 N 0.5368(2) 0.5280(2) 0.63679(8) 0.0543(5) Uani 1 1 d . . . . .
H2 H 0.467311 0.574177 0.646446 0.065 Uiso 1 1 calc R U . . .
O6 O 0.4274(3) 0.5441(2) 0.56606(8) 0.0764(6) Uani 1 1 d . . . . .
C1 C 0.6100(2) -0.0126(2) 0.72360(10) 0.0531(5) Uani 1 1 d . . . . .
H1 H 0.595503 -0.066993 0.749121 0.064 Uiso 1 1 calc R U . . .
C2 C 0.6909(2) 0.0937(2) 0.72533(9) 0.0471(5) Uani 1 1 d . . . . .
C3 C 0.6853(2) 0.1500(2) 0.67846(8) 0.0429(4) Uani 1 1 d . . . . .
C4 C 0.5992(2) 0.0755(2) 0.64979(9) 0.0452(5) Uani 1 1 d . . . . .
C5 C 0.5485(2) 0.0798(2) 0.60023(9) 0.0494(5) Uani 1 1 d . . . . .
C6 C 0.5909(3) 0.1725(2) 0.56798(9) 0.0543(5) Uani 1 1 d . . . . .
H6 H 0.654219 0.233457 0.578254 0.065 Uiso 1 1 calc R U . . .
C7 C 0.5395(4) 0.1741(3) 0.52099(10) 0.0668(7) Uani 1 1 d . . . . .
H7 H 0.568547 0.236074 0.499942 0.080 Uiso 1 1 calc R U . . .
C8 C 0.4449(4) 0.0840(4) 0.50498(12) 0.0775(9) Uani 1 1 d . . . . .
H8 H 0.409389 0.086531 0.473507 0.093 Uiso 1 1 calc R U . . .
C9 C 0.4041(3) -0.0082(4) 0.53550(13) 0.0753(9) Uani 1 1 d . . . . .
H9 H 0.341561 -0.068899 0.524437 0.090 Uiso 1 1 calc R U . . .
C10 C 0.4550(3) -0.0132(3) 0.58348(11) 0.0587(6) Uani 1 1 d . . . . .
C11 C 0.4150(3) -0.1120(3) 0.61597(13) 0.0692(8) Uani 1 1 d . . . . .
H11 H 0.353276 -0.173350 0.605063 0.083 Uiso 1 1 calc R U . . .
C12 C 0.4649(3) -0.1168(2) 0.66119(13) 0.0653(7) Uani 1 1 d . . . . .
H12 H 0.439485 -0.182004 0.681240 0.078 Uiso 1 1 calc R U . . .
C13 C 0.7646(2) 0.1345(2) 0.76916(9) 0.0511(5) Uani 1 1 d . . . . .
C14 C 0.9431(4) 0.2637(4) 0.80249(12) 0.0806(9) Uani 1 1 d . . . . .
H14A H 0.992974 0.197359 0.818937 0.097 Uiso 1 1 calc R U . . .
H14B H 0.875018 0.300035 0.824957 0.097 Uiso 1 1 calc R U . . .
C15 C 1.0476(4) 0.3574(4) 0.78642(14) 0.0807(9) Uani 1 1 d . . . . .
H15A H 1.115728 0.320498 0.764690 0.121 Uiso 1 1 calc R U . . .
H15B H 1.097405 0.390059 0.814024 0.121 Uiso 1 1 calc R U . . .
H15C H 0.997592 0.422626 0.770083 0.121 Uiso 1 1 calc R U . . .
C16 C 0.7585(2) 0.26564(19) 0.66334(7) 0.0408(4) Uani 1 1 d . . . . .
C17 C 0.9048(2) 0.2578(2) 0.64115(8) 0.0438(4) Uani 1 1 d . . . . .
C18 C 0.9993(3) 0.3580(2) 0.64358(10) 0.0571(6) Uani 1 1 d . . . . .
H18 H 0.970512 0.430099 0.658932 0.069 Uiso 1 1 calc R U . . .
C19 C 1.1351(3) 0.3504(3) 0.62329(12) 0.0697(7) Uani 1 1 d . . . . .
H19 H 1.197127 0.417448 0.625173 0.084 Uiso 1 1 calc R U . . .
C20 C 1.1793(3) 0.2449(3) 0.60038(11) 0.0667(7) Uani 1 1 d . . . . .
H20 H 1.270700 0.240386 0.586713 0.080 Uiso 1 1 calc R U . . .
C21 C 1.0870(3) 0.1453(3) 0.59778(10) 0.0614(6) Uani 1 1 d . . . . .
H21 H 1.116363 0.073774 0.582162 0.074 Uiso 1 1 calc R U . . .
C22 C 0.9511(3) 0.1515(2) 0.61832(9) 0.0517(5) Uani 1 1 d . . . . .
H22 H 0.890309 0.083610 0.616750 0.062 Uiso 1 1 calc R U . . .
C23 C 0.6937(2) 0.3718(2) 0.66901(8) 0.0442(4) Uani 1 1 d . . . . .
C24 C 0.6323(2) 0.4803(2) 0.67193(8) 0.0446(4) Uani 1 1 d . . . . .
C25 C 0.6611(3) 0.5673(2) 0.71245(10) 0.0505(5) Uani 1 1 d . . . . .
C26 C 0.7643(4) 0.5956(3) 0.78947(11) 0.0728(8) Uani 1 1 d . . . . .
H26A H 0.848113 0.643841 0.782086 0.109 Uiso 1 1 calc R U . . .
H26B H 0.782426 0.546736 0.817772 0.109 Uiso 1 1 calc R U . . .
H26C H 0.684114 0.649270 0.795387 0.109 Uiso 1 1 calc R U . . .
C27 C 0.5486(3) 0.5050(2) 0.58881(9) 0.0542(5) Uani 1 1 d . . . . .
C28 C 0.4104(6) 0.5080(3) 0.51613(13) 0.0891(11) Uani 1 1 d . . . . .
H28A H 0.317970 0.467664 0.512125 0.107 Uiso 1 1 calc R U . . .
H28B H 0.484976 0.449190 0.507786 0.107 Uiso 1 1 calc R U . . .
C29 C 0.4190(3) 0.6159(3) 0.48223(10) 0.0609(6) Uani 1 1 d . . . . .
C30 C 0.3050(3) 0.6382(3) 0.45171(12) 0.0712(8) Uani 1 1 d . . . . .
H30 H 0.225275 0.586469 0.452604 0.085 Uiso 1 1 calc R U . . .
C31 C 0.3066(6) 0.7356(4) 0.41984(13) 0.0927(12) Uani 1 1 d . . . . .
H31 H 0.228551 0.750360 0.399563 0.111 Uiso 1 1 calc R U . . .
C32 C 0.4254(8) 0.8103(4) 0.41857(15) 0.1070(17) Uani 1 1 d . . . . .
H32 H 0.427301 0.877187 0.397598 0.128 Uiso 1 1 calc R U . . .
C33 C 0.5434(6) 0.7870(5) 0.44840(18) 0.1017(14) Uani 1 1 d . . . . .
H33 H 0.624911 0.836601 0.446820 0.122 Uiso 1 1 calc R U . . .
C34 C 0.5376(4) 0.6904(4) 0.48000(14) 0.0812(9) Uani 1 1 d . . . . .
H34 H 0.615447 0.675026 0.500294 0.097 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C13 O2 C14 116.6(2) . . ?
C25 O4 C26 115.7(2) . . ?
C1 N1 C4 109.80(19) . . ?
C1 N1 C12 127.5(2) . . ?
C12 N1 C4 122.7(2) . . ?
C24 N2 H2 118.2 . . ?
C27 N2 H2 118.2 . . ?
C27 N2 C24 123.6(2) . . ?
C27 O6 C28 116.6(3) . . ?
N1 C1 H1 125.8 . . ?
N1 C1 C2 108.3(2) . . ?
C2 C1 H1 125.8 . . ?
C1 C2 C3 107.9(2) . . ?
C1 C2 C13 122.6(2) . . ?
C3 C2 C13 129.6(2) . . ?
C2 C3 C16 126.7(2) . . ?
C4 C3 C2 106.72(19) . . ?
C4 C3 C16 126.6(2) . . ?
N1 C4 C5 117.6(2) . . ?
C3 C4 N1 107.3(2) . . ?
C3 C4 C5 135.1(2) . . ?
C6 C5 C4 122.2(2) . . ?
C6 C5 C10 118.7(2) . . ?
C10 C5 C4 119.1(2) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(3) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(3) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.1(3) . . ?
C10 C9 H9 119.4 . . ?
C5 C10 C11 119.1(3) . . ?
C9 C10 C5 119.2(3) . . ?
C9 C10 C11 121.7(3) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.4(2) . . ?
C12 C11 H11 119.3 . . ?
N1 C12 H12 120.0 . . ?
C11 C12 N1 120.0(3) . . ?
C11 C12 H12 120.0 . . ?
O1 C13 O2 122.8(2) . . ?
O1 C13 C2 123.9(2) . . ?
O2 C13 C2 113.2(2) . . ?
O2 C14 H14A 109.9 . . ?
O2 C14 H14B 109.9 . . ?
O2 C14 C15 109.0(3) . . ?
H14A C14 H14B 108.3 . . ?
C15 C14 H14A 109.9 . . ?
C15 C14 H14B 109.9 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C3 C16 C17 118.87(18) . . ?
C23 C16 C3 119.99(18) . . ?
C23 C16 C17 121.13(19) . . ?
C18 C17 C16 120.4(2) . . ?
C22 C17 C16 121.1(2) . . ?
C22 C17 C18 118.5(2) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.5(2) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 120.6(2) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C16 C23 C24 176.2(2) . . ?
N2 C24 C25 113.30(19) . . ?
C23 C24 N2 124.1(2) . . ?
C23 C24 C25 122.6(2) . . ?
O3 C25 O4 124.0(3) . . ?
O3 C25 C24 123.1(2) . . ?
O4 C25 C24 112.9(2) . . ?
O4 C26 H26A 109.5 . . ?
O4 C26 H26B 109.5 . . ?
O4 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O5 C27 N2 125.0(3) . . ?
O5 C27 O6 125.8(2) . . ?
N2 C27 O6 109.2(2) . . ?
O6 C28 H28A 109.2 . . ?
O6 C28 H28B 109.2 . . ?
O6 C28 C29 112.2(3) . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
C30 C29 C28 118.6(3) . . ?
C34 C29 C28 122.2(3) . . ?
C34 C29 C30 119.2(3) . . ?
C29 C30 H30 119.4 . . ?
C29 C30 C31 121.3(4) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 H31 120.6 . . ?
C32 C31 C30 118.7(4) . . ?
C32 C31 H31 120.6 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.7(4) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.5 . . ?
C34 C33 C32 119.1(4) . . ?
C34 C33 H33 120.5 . . ?
C29 C34 H34 119.5 . . ?
C33 C34 C29 121.0(4) . . ?
C33 C34 H34 119.5 . . ?
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
O1 C13 1.216(3) . ?
O2 C13 1.326(3) . ?
O2 C14 1.447(4) . ?
O3 C25 1.189(3) . ?
O4 C25 1.326(3) . ?
O4 C26 1.452(3) . ?
O5 C27 1.207(3) . ?
N1 C1 1.353(4) . ?
N1 C4 1.402(3) . ?
N1 C12 1.394(3) . ?
N2 H2 0.8600 . ?
N2 C24 1.414(3) . ?
N2 C27 1.353(3) . ?
O6 C27 1.357(4) . ?
O6 C28 1.443(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.379(3) . ?
C2 C3 1.433(3) . ?
C2 C13 1.460(4) . ?
C3 C4 1.386(3) . ?
C3 C16 1.489(3) . ?
C4 C5 1.448(4) . ?
C5 C6 1.401(4) . ?
C5 C10 1.411(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.383(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.388(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.363(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.408(5) . ?
C10 C11 1.447(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.333(5) . ?
C12 H12 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.475(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.493(3) . ?
C16 C23 1.310(3) . ?
C17 C18 1.400(3) . ?
C17 C22 1.385(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.383(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.373(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.382(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.386(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.312(3) . ?
C24 C25 1.490(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.503(5) . ?
C29 C30 1.374(4) . ?
C29 C34 1.368(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.377(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.370(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.394(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.367(7) . ?
C34 H34 0.9300 . ?
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 -0.1(3) . . . . ?
N1 C1 C2 C13 179.5(2) . . . . ?
N1 C4 C5 C6 -177.3(2) . . . . ?
N1 C4 C5 C10 1.8(3) . . . . ?
N2 C24 C25 O3 -11.3(4) . . . . ?
N2 C24 C25 O4 169.8(2) . . . . ?
O6 C28 C29 C30 -122.9(3) . . . . ?
O6 C28 C29 C34 58.8(5) . . . . ?
C1 N1 C4 C3 0.6(2) . . . . ?
C1 N1 C4 C5 -178.97(19) . . . . ?
C1 N1 C12 C11 177.1(3) . . . . ?
C1 C2 C3 C4 0.5(2) . . . . ?
C1 C2 C3 C16 -179.1(2) . . . . ?
C1 C2 C13 O1 -19.1(4) . . . . ?
C1 C2 C13 O2 161.8(2) . . . . ?
C2 C3 C4 N1 -0.7(2) . . . . ?
C2 C3 C4 C5 178.8(2) . . . . ?
C2 C3 C16 C17 92.1(3) . . . . ?
C2 C3 C16 C23 -88.8(3) . . . . ?
C3 C2 C13 O1 160.4(3) . . . . ?
C3 C2 C13 O2 -18.7(4) . . . . ?
C3 C4 C5 C6 3.3(4) . . . . ?
C3 C4 C5 C10 -177.6(2) . . . . ?
C3 C16 C17 C18 -155.1(2) . . . . ?
C3 C16 C17 C22 24.1(3) . . . . ?
C4 N1 C1 C2 -0.3(3) . . . . ?
C4 N1 C12 C11 -1.0(4) . . . . ?
C4 C3 C16 C17 -87.5(3) . . . . ?
C4 C3 C16 C23 91.6(3) . . . . ?
C4 C5 C6 C7 -179.5(2) . . . . ?
C4 C5 C10 C9 179.1(2) . . . . ?
C4 C5 C10 C11 -1.5(3) . . . . ?
C5 C6 C7 C8 0.1(4) . . . . ?
C5 C10 C11 C12 -0.1(4) . . . . ?
C6 C5 C10 C9 -1.7(4) . . . . ?
C6 C5 C10 C11 177.6(2) . . . . ?
C6 C7 C8 C9 -1.2(5) . . . . ?
C7 C8 C9 C10 0.8(5) . . . . ?
C8 C9 C10 C5 0.7(4) . . . . ?
C8 C9 C10 C11 -178.6(3) . . . . ?
C9 C10 C11 C12 179.2(3) . . . . ?
C10 C5 C6 C7 1.4(4) . . . . ?
C10 C11 C12 N1 1.3(4) . . . . ?
C12 N1 C1 C2 -178.6(2) . . . . ?
C12 N1 C4 C3 179.0(2) . . . . ?
C12 N1 C4 C5 -0.6(3) . . . . ?
C13 O2 C14 C15 -177.1(3) . . . . ?
C13 C2 C3 C4 -179.1(2) . . . . ?
C13 C2 C3 C16 1.3(4) . . . . ?
C14 O2 C13 O1 -0.8(4) . . . . ?
C14 O2 C13 C2 178.3(3) . . . . ?
C16 C3 C4 N1 178.94(19) . . . . ?
C16 C3 C4 C5 -1.6(4) . . . . ?
C16 C17 C18 C19 179.6(2) . . . . ?
C16 C17 C22 C21 179.9(2) . . . . ?
C17 C18 C19 C20 0.2(5) . . . . ?
C18 C17 C22 C21 -0.9(4) . . . . ?
C18 C19 C20 C21 -0.2(5) . . . . ?
C19 C20 C21 C22 -0.3(4) . . . . ?
C20 C21 C22 C17 0.9(4) . . . . ?
C22 C17 C18 C19 0.4(4) . . . . ?
C23 C16 C17 C18 25.8(3) . . . . ?
C23 C16 C17 C22 -155.0(2) . . . . ?
C23 C24 C25 O3 166.9(3) . . . . ?
C23 C24 C25 O4 -12.0(3) . . . . ?
C24 N2 C27 O5 -11.3(4) . . . . ?
C24 N2 C27 O6 168.7(2) . . . . ?
C26 O4 C25 O3 0.6(4) . . . . ?
C26 O4 C25 C24 179.5(2) . . . . ?
C27 N2 C24 C23 -34.0(4) . . . . ?
C27 N2 C24 C25 144.1(2) . . . . ?
C27 O6 C28 C29 -112.7(3) . . . . ?
C28 O6 C27 O5 10.4(4) . . . . ?
C28 O6 C27 N2 -169.6(3) . . . . ?
C28 C29 C30 C31 -180.0(3) . . . . ?
C28 C29 C34 C33 179.1(3) . . . . ?
C29 C30 C31 C32 0.6(6) . . . . ?
C30 C29 C34 C33 0.8(5) . . . . ?
C30 C31 C32 C33 1.0(6) . . . . ?
C31 C32 C33 C34 -1.8(6) . . . . ?
C32 C33 C34 C29 0.8(6) . . . . ?
C34 C29 C30 C31 -1.6(5) . . . . ?
