#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:15:36 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/08/7060848.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_7060848
loop_
_publ_author_name
'Rajendran, Narendran'
'Husain, Ali'
'Makhseed, Saad'
_publ_section_title
;
 Probing the performance of imide linked micro-porous polymers for
 enhanced CO2 gas adsorption applications
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15487
_journal_page_last               15496
_journal_paper_doi               10.1039/D1NJ01885J
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C78 H56 Cl8 N6 O4'
_chemical_formula_weight         1424.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-01-25 deposited with the CCDC.	2021-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                111.967(8)
_cell_angle_beta                 102.448(7)
_cell_angle_gamma                93.928(7)
_cell_formula_units_Z            1
_cell_length_a                   9.979(2)
_cell_length_b                   12.736(3)
_cell_length_c                   16.016(4)
_cell_measurement_reflns_used    6110
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.1
_cell_volume                     1818.2(7)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1625
_diffrn_reflns_av_unetI/netI     0.2752
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14627
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         3.121
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       Block
_exptl_crystal_F_000             734
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.849
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.849
_refine_ls_R_factor_all          0.2168
_refine_ls_R_factor_gt           0.0804
_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)+(0.0810P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.2201
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2038
_reflns_number_total             6384
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj01885j2.cif
_cod_data_source_block           shelxl_sq
_cod_depositor_comments          'Adding full bibliography for 7060848.cif.'
_cod_original_cell_volume        1818.2(8)
_cod_database_code               7060848
_shelx_shelxl_version_number     2017/1
_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   0.931
_shelx_estimated_absorpt_t_max   0.931
loop_
_space_group_symop_operation_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_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 0.7479(4) 0.2326(3) 0.2185(3) 0.0553(13) Uani 1 1 d . . . . .
N1 N 0.5840(5) 0.2384(3) 0.0949(4) 0.0445(14) Uani 1 1 d . . . . .
C1 C 0.6893(6) 0.2836(5) 0.1748(5) 0.0433(17) Uani 1 1 d . . . . .
Cl1 Cl 0.9001(2) 0.71170(18) 0.7484(2) 0.1106(9) Uani 1 1 d . . . . .
Cl2 Cl 0.9566(3) 0.60946(17) 0.56749(18) 0.1156(9) Uani 1 1 d . . . . .
O2 O 0.4418(5) 0.3065(3) -0.0041(3) 0.0571(13) Uani 1 1 d . . . . .
N2 N 0.9042(5) 0.6980(3) 0.3572(4) 0.0469(15) Uani 1 1 d . . . . .
C2 C 0.7115(6) 0.4102(4) 0.2001(5) 0.0420(17) Uani 1 1 d . . . . .
Cl3 Cl 0.6009(3) 0.54831(19) 0.4247(2) 0.1174(10) Uani 1 1 d . . . . .
N3 N 0.7128(5) 0.7468(3) 0.2207(4) 0.0454(15) Uani 1 1 d . . . . .
C3 C 0.8107(6) 0.4952(4) 0.2738(5) 0.0433(17) Uani 1 1 d . . . . .
H3 H 0.877250 0.478068 0.317022 0.052 Uiso 1 1 calc R U . . .
C39 C 0.6254(8) 0.4126(5) 0.4180(6) 0.084(3) Uani 1 1 d . . . . .
H39A H 0.638688 0.411487 0.480726 0.101 Uiso 1 1 calc R U . . .
H39B H 0.710935 0.394467 0.397504 0.101 Uiso 1 1 calc R U . . .
C38 C 0.9271(9) 0.7320(6) 0.6506(6) 0.090(3) Uani 1 1 d . . . . .
H38A H 0.844409 0.757752 0.622299 0.107 Uiso 1 1 calc R U . . .
H38B H 1.007859 0.793547 0.670833 0.107 Uiso 1 1 calc R U . . .
C37 C 0.6877(6) -0.1401(4) -0.0931(5) 0.0528(19) Uani 1 1 d . . . . .
H37A H 0.773836 -0.132768 -0.046793 0.079 Uiso 1 1 calc R U . . .
H37B H 0.709403 -0.113086 -0.139311 0.079 Uiso 1 1 calc R U . . .
H37C H 0.643143 -0.220730 -0.124451 0.079 Uiso 1 1 calc R U . . .
C36 C 0.5891(6) -0.0677(4) -0.0446(5) 0.0436(17) Uani 1 1 d . . . . .
C35 C 0.7649(6) 0.1086(4) -0.0031(5) 0.0532(19) Uani 1 1 d . . . . .
H35A H 0.771922 0.192203 0.026307 0.080 Uiso 1 1 calc R U . . .
H35B H 0.768460 0.085781 -0.068063 0.080 Uiso 1 1 calc R U . . .
H35C H 0.842549 0.084627 0.030646 0.080 Uiso 1 1 calc R U . . .
C34 C 0.6293(6) 0.0521(4) -0.0001(4) 0.0460(17) Uani 1 1 d . . . . .
C33 C 0.5368(7) 0.1158(4) 0.0439(5) 0.0488(18) Uani 1 1 d . . . . .
C32 C 0.8127(6) 0.8048(4) 0.2003(4) 0.0420(17) Uani 1 1 d . . . . .
C31 C 0.9367(6) 0.7744(5) 0.1790(5) 0.0494(18) Uani 1 1 d . . . . .
H31 H 0.965478 0.705263 0.180082 0.059 Uiso 1 1 calc R U . . .
C5 C 0.7116(6) 0.6321(4) 0.2160(5) 0.0403(17) Uani 1 1 d . . . . .
C4 C 0.8059(6) 0.6089(4) 0.2803(5) 0.0449(18) Uani 1 1 d . . . . .
Cl4 Cl 0.4860(3) 0.3087(2) 0.34120(19) 0.1311(11) Uani 1 1 d . . . . .
C6 C 0.6102(6) 0.5446(4) 0.1416(5) 0.0485(18) Uani 1 1 d . . . . .
H6 H 0.542186 0.560762 0.098459 0.058 Uiso 1 1 calc R U . . .
C7 C 0.6175(6) 0.4335(4) 0.1363(5) 0.0481(19) Uani 1 1 d . . . . .
C8 C 0.5329(7) 0.3238(5) 0.0644(6) 0.050(2) Uani 1 1 d . . . . .
C9 C 0.8742(7) 0.7876(4) 0.4314(5) 0.0484(19) Uani 1 1 d . . . . .
C12 C 0.8666(9) 0.9678(5) 0.5884(5) 0.071(2) Uani 1 1 d . . . . .
H12 H 0.861503 1.030482 0.642790 0.085 Uiso 1 1 calc R U . . .
C11 C 0.7461(8) 0.9066(5) 0.5230(5) 0.058(2) Uani 1 1 d . . . . .
H11 H 0.659650 0.928263 0.532517 0.069 Uiso 1 1 calc R U . . .
C10 C 0.7477(7) 0.8133(4) 0.4426(5) 0.061(2) Uani 1 1 d . . . . .
H10 H 0.664075 0.769565 0.397614 0.073 Uiso 1 1 calc R U . . .
C18 C 1.2687(7) 0.6516(5) 0.3609(6) 0.066(2) Uani 1 1 d . . . . .
H18 H 1.323552 0.603281 0.326665 0.079 Uiso 1 1 calc R U . . .
C17 C 1.3334(8) 0.7430(6) 0.4449(6) 0.073(2) Uani 1 1 d . . . . .
H17 H 1.431834 0.756135 0.467598 0.088 Uiso 1 1 calc R U . . .
C16 C 1.2543(7) 0.8164(5) 0.4965(5) 0.066(2) Uani 1 1 d . . . . .
H16 H 1.298034 0.880609 0.552777 0.080 Uiso 1 1 calc R U . . .
C15 C 1.1120(7) 0.7922(5) 0.4629(5) 0.0524(19) Uani 1 1 d . . . . .
C14 C 0.9998(7) 0.8477(4) 0.4957(5) 0.0534(19) Uani 1 1 d . . . . .
C13 C 0.9968(8) 0.9410(4) 0.5779(5) 0.066(2) Uani 1 1 d . . . . .
H13 H 1.079865 0.983711 0.624034 0.079 Uiso 1 1 calc R U . . .
C19 C 1.1291(7) 0.6304(5) 0.3274(5) 0.0558(19) Uani 1 1 d . . . . .
H19 H 1.086253 0.567617 0.269894 0.067 Uiso 1 1 calc R U . . .
C20 C 1.0488(7) 0.6997(5) 0.3765(5) 0.0520(19) Uani 1 1 d . . . . .
C21 C 0.6030(7) 0.8092(4) 0.2311(5) 0.0492(18) Uani 1 1 d . . . . .
C22 C 0.4807(6) 0.7841(5) 0.2525(5) 0.0524(19) Uani 1 1 d . . . . .
H22 H 0.457131 0.713403 0.257281 0.063 Uiso 1 1 calc R U . . .
C23 C 0.3953(6) 0.8648(5) 0.2663(5) 0.058(2) Uani 1 1 d . . . . .
H23 H 0.311985 0.850541 0.282684 0.069 Uiso 1 1 calc R U . . .
C25 C 0.5489(7) 0.9912(5) 0.2343(5) 0.057(2) Uani 1 1 d . . . . .
H25 H 0.571594 1.061500 0.228632 0.068 Uiso 1 1 calc R U . . .
C24 C 0.4271(7) 0.9676(5) 0.2571(5) 0.058(2) Uani 1 1 d . . . . .
H24 H 0.365054 1.021774 0.266534 0.070 Uiso 1 1 calc R U . . .
C27 C 0.7682(6) 0.9062(4) 0.1971(4) 0.0428(17) Uani 1 1 d . . . . .
C26 C 0.6375(6) 0.9094(4) 0.2199(4) 0.0472(18) Uani 1 1 d . . . . .
C29 C 0.9745(7) 0.9477(5) 0.1537(5) 0.0557(19) Uani 1 1 d . . . . .
H29 H 1.030537 0.995769 0.136856 0.067 Uiso 1 1 calc R U . . .
C28 C 0.8521(7) 0.9779(4) 0.1752(5) 0.0501(18) Uani 1 1 d . . . . .
H28 H 0.825415 1.048044 0.175059 0.060 Uiso 1 1 calc R U . . .
C30 C 1.0157(7) 0.8466(5) 0.1567(5) 0.057(2) Uani 1 1 d . . . . .
H30 H 1.100941 0.827438 0.142880 0.068 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 0.0033 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C8 112.9(5) . . ?
C1 N1 C33 122.7(5) . . ?
C8 N1 C33 124.3(6) . . ?
O1 C1 N1 127.3(6) . . ?
O1 C1 C2 127.3(6) . . ?
N1 C1 C2 105.4(6) . . ?
C20 N2 C9 109.0(5) . . ?
C20 N2 C4 123.7(4) . . ?
C9 N2 C4 126.8(5) . . ?
C7 C2 C3 122.6(5) . . ?
C7 C2 C1 108.8(5) . . ?
C3 C2 C1 128.6(6) . . ?
C32 N3 C21 108.9(5) . . ?
C32 N3 C5 124.4(4) . . ?
C21 N3 C5 125.8(5) . . ?
C2 C3 C4 115.7(6) . . ?
C2 C3 H3 122.1 . . ?
C4 C3 H3 122.1 . . ?
Cl3 C39 Cl4 112.0(5) . . ?
Cl3 C39 H39A 109.2 . . ?
Cl4 C39 H39A 109.2 . . ?
Cl3 C39 H39B 109.2 . . ?
Cl4 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
Cl2 C38 Cl1 112.9(4) . . ?
Cl2 C38 H38A 109.0 . . ?
Cl1 C38 H38A 109.0 . . ?
Cl2 C38 H38B 109.0 . . ?
Cl1 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C36 C34 119.1(5) 2_655 . ?
C33 C36 C37 122.0(5) 2_655 . ?
C34 C36 C37 118.9(5) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C34 C36 117.5(5) . . ?
C33 C34 C35 122.0(5) . . ?
C36 C34 C35 120.5(5) . . ?
C36 C33 C34 123.4(5) 2_655 . ?
C36 C33 N1 119.8(5) 2_655 . ?
C34 C33 N1 116.7(5) . . ?
N3 C32 C31 130.2(5) . . ?
N3 C32 C27 108.6(5) . . ?
C31 C32 C27 121.1(6) . . ?
C30 C31 C32 118.3(5) . . ?
C30 C31 H31 120.9 . . ?
C32 C31 H31 120.9 . . ?
C4 C5 C6 122.1(5) . . ?
C4 C5 N3 120.8(5) . . ?
C6 C5 N3 117.0(6) . . ?
C5 C4 C3 121.5(5) . . ?
C5 C4 N2 121.9(5) . . ?
C3 C4 N2 116.6(6) . . ?
C7 C6 C5 115.2(6) . . ?
C7 C6 H6 122.4 . . ?
C5 C6 H6 122.4 . . ?
C2 C7 C6 122.7(6) . . ?
C2 C7 C8 108.9(5) . . ?
C6 C7 C8 128.4(7) . . ?
O2 C8 N1 126.0(6) . . ?
O2 C8 C7 130.0(6) . . ?
N1 C8 C7 104.0(6) . . ?
C10 C9 C14 123.9(5) . . ?
C10 C9 N2 128.1(6) . . ?
C14 C9 N2 108.0(5) . . ?
C11 C12 C13 122.0(6) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C12 C11 C10 121.3(6) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C9 C10 C11 116.9(7) . . ?
C9 C10 H10 121.5 . . ?
C11 C10 H10 121.5 . . ?
C19 C18 C17 121.0(7) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C17 C16 120.5(7) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C15 C16 C17 118.0(6) . . ?
C15 C16 H16 121.0 . . ?
C17 C16 H16 121.0 . . ?
C16 C15 C20 120.3(6) . . ?
C16 C15 C14 133.3(6) . . ?
C20 C15 C14 106.3(6) . . ?
C9 C14 C13 118.6(6) . . ?
C9 C14 C15 108.4(5) . . ?
C13 C14 C15 132.9(7) . . ?
C12 C13 C14 117.2(7) . . ?
C12 C13 H13 121.4 . . ?
C14 C13 H13 121.4 . . ?
C18 C19 C20 119.9(6) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 N2 131.5(6) . . ?
C19 C20 C15 120.2(6) . . ?
N2 C20 C15 108.3(5) . . ?
C22 C21 C26 122.6(5) . . ?
C22 C21 N3 129.2(6) . . ?
C26 C21 N3 108.1(5) . . ?
C23 C22 C21 117.4(6) . . ?
C23 C22 H22 121.3 . . ?
C21 C22 H22 121.3 . . ?
C22 C23 C24 121.8(6) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C24 C25 C26 118.6(6) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
C25 C24 C23 120.3(6) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C28 C27 C32 118.9(5) . . ?
C28 C27 C26 134.5(5) . . ?
C32 C27 C26 106.6(5) . . ?
C21 C26 C25 119.2(6) . . ?
C21 C26 C27 107.6(5) . . ?
C25 C26 C27 133.2(6) . . ?
C28 C29 C30 119.9(6) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C28 C27 120.1(5) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C31 C30 C29 121.7(6) . . ?
C31 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
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 C1 1.211(7) . ?
N1 C1 1.364(8) . ?
N1 C8 1.431(8) . ?
N1 C33 1.452(6) . ?
C1 C2 1.496(7) . ?
Cl1 C38 1.752(9) . ?
Cl2 C38 1.724(7) . ?
O2 C8 1.199(7) . ?
N2 C20 1.407(7) . ?
N2 C9 1.410(6) . ?
N2 C4 1.431(7) . ?
C2 C7 1.365(8) . ?
C2 C3 1.392(8) . ?
Cl3 C39 1.729(7) . ?
N3 C32 1.367(7) . ?
N3 C21 1.400(7) . ?
N3 C5 1.434(7) . ?
C3 C4 1.418(7) . ?
C3 H3 0.9500 . ?
C39 Cl4 1.730(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C37 C36 1.530(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C36 C33 1.364(7) 2_655 ?
C36 C34 1.405(7) . ?
C35 C34 1.508(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C34 C33 1.401(7) . ?
C32 C31 1.395(7) . ?
C32 C27 1.408(7) . ?
C31 C30 1.364(8) . ?
C31 H31 0.9500 . ?
C5 C4 1.371(8) . ?
C5 C6 1.420(8) . ?
C6 C7 1.394(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.485(8) . ?
C9 C10 1.358(8) . ?
C9 C14 1.393(8) . ?
C12 C11 1.367(9) . ?
C12 C13 1.394(9) . ?
C12 H12 0.9500 . ?
C11 C10 1.392(8) . ?
C11 H11 0.9500 . ?
C10 H10 0.9500 . ?
C18 C19 1.349(8) . ?
C18 C17 1.390(9) . ?
C18 H18 0.9500 . ?
C17 C16 1.409(8) . ?
C17 H17 0.9500 . ?
C16 C15 1.374(8) . ?
C16 H16 0.9500 . ?
C15 C20 1.415(8) . ?
C15 C14 1.454(8) . ?
C14 C13 1.414(8) . ?
C13 H13 0.9500 . ?
C19 C20 1.374(8) . ?
C19 H19 0.9500 . ?
C21 C22 1.384(8) . ?
C21 C26 1.385(8) . ?
C22 C23 1.365(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(8) . ?
C23 H23 0.9500 . ?
C25 C24 1.387(8) . ?
C25 C26 1.399(7) . ?
C25 H25 0.9500 . ?
C24 H24 0.9500 . ?
C27 C28 1.386(8) . ?
C27 C26 1.427(8) . ?
C29 C28 1.380(7) . ?
C29 C30 1.392(8) . ?
C29 H29 0.9500 . ?
C28 H28 0.9500 . ?
C30 H30 0.9500 . ?
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
C8 N1 C1 O1 176.5(6) . . . . ?
C33 N1 C1 O1 -7.3(10) . . . . ?
C8 N1 C1 C2 -0.3(6) . . . . ?
C33 N1 C1 C2 175.9(5) . . . . ?
O1 C1 C2 C7 -175.3(6) . . . . ?
N1 C1 C2 C7 1.5(6) . . . . ?
O1 C1 C2 C3 6.0(10) . . . . ?
N1 C1 C2 C3 -177.2(6) . . . . ?
C7 C2 C3 C4 1.7(8) . . . . ?
C1 C2 C3 C4 -179.8(5) . . . . ?
C33 C36 C34 C33 0.8(11) 2_655 . . . ?
C37 C36 C34 C33 -179.8(6) . . . . ?
C33 C36 C34 C35 -177.3(7) 2_655 . . . ?
C37 C36 C34 C35 2.1(10) . . . . ?
C36 C34 C33 C36 -0.8(11) . . . 2_655 ?
C35 C34 C33 C36 177.2(7) . . . 2_655 ?
C36 C34 C33 N1 175.9(6) . . . . ?
C35 C34 C33 N1 -6.1(9) . . . . ?
C1 N1 C33 C36 108.5(7) . . . 2_655 ?
C8 N1 C33 C36 -75.8(8) . . . 2_655 ?
C1 N1 C33 C34 -68.4(8) . . . . ?
C8 N1 C33 C34 107.3(7) . . . . ?
C21 N3 C32 C31 -176.2(6) . . . . ?
C5 N3 C32 C31 -6.0(11) . . . . ?
C21 N3 C32 C27 0.0(7) . . . . ?
C5 N3 C32 C27 170.1(5) . . . . ?
N3 C32 C31 C30 176.9(7) . . . . ?
C27 C32 C31 C30 1.2(10) . . . . ?
C32 N3 C5 C4 71.4(8) . . . . ?
C21 N3 C5 C4 -120.1(7) . . . . ?
C32 N3 C5 C6 -107.9(7) . . . . ?
C21 N3 C5 C6 60.6(8) . . . . ?
C6 C5 C4 C3 2.5(9) . . . . ?
N3 C5 C4 C3 -176.8(5) . . . . ?
C6 C5 C4 N2 -177.4(5) . . . . ?
N3 C5 C4 N2 3.3(9) . . . . ?
C2 C3 C4 C5 -1.8(8) . . . . ?
C2 C3 C4 N2 178.1(5) . . . . ?
C20 N2 C4 C5 -124.7(6) . . . . ?
C9 N2 C4 C5 64.4(9) . . . . ?
C20 N2 C4 C3 55.4(8) . . . . ?
C9 N2 C4 C3 -115.5(6) . . . . ?
C4 C5 C6 C7 -2.8(8) . . . . ?
N3 C5 C6 C7 176.5(5) . . . . ?
C3 C2 C7 C6 -2.3(9) . . . . ?
C1 C2 C7 C6 179.0(5) . . . . ?
C3 C2 C7 C8 176.7(5) . . . . ?
C1 C2 C7 C8 -2.1(7) . . . . ?
C5 C6 C7 C2 2.6(8) . . . . ?
C5 C6 C7 C8 -176.1(6) . . . . ?
C1 N1 C8 O2 179.4(6) . . . . ?
C33 N1 C8 O2 3.3(10) . . . . ?
C1 N1 C8 C7 -0.9(6) . . . . ?
C33 N1 C8 C7 -177.0(5) . . . . ?
C2 C7 C8 O2 -178.4(7) . . . . ?
C6 C7 C8 O2 0.5(11) . . . . ?
C2 C7 C8 N1 1.8(7) . . . . ?
C6 C7 C8 N1 -179.3(6) . . . . ?
C20 N2 C9 C10 -177.0(6) . . . . ?
C4 N2 C9 C10 -5.0(10) . . . . ?
C20 N2 C9 C14 1.8(7) . . . . ?
C4 N2 C9 C14 173.9(6) . . . . ?
C13 C12 C11 C10 0.7(11) . . . . ?
C14 C9 C10 C11 1.0(10) . . . . ?
N2 C9 C10 C11 179.7(6) . . . . ?
C12 C11 C10 C9 -1.4(10) . . . . ?
C19 C18 C17 C16 -0.6(11) . . . . ?
C18 C17 C16 C15 2.2(10) . . . . ?
C17 C16 C15 C20 -3.3(10) . . . . ?
C17 C16 C15 C14 -179.2(7) . . . . ?
C10 C9 C14 C13 0.1(10) . . . . ?
N2 C9 C14 C13 -178.8(5) . . . . ?
C10 C9 C14 C15 176.9(6) . . . . ?
N2 C9 C14 C15 -2.0(7) . . . . ?
C16 C15 C14 C9 177.7(8) . . . . ?
C20 C15 C14 C9 1.4(8) . . . . ?
C16 C15 C14 C13 -6.1(13) . . . . ?
C20 C15 C14 C13 177.6(7) . . . . ?
C11 C12 C13 C14 0.5(11) . . . . ?
C9 C14 C13 C12 -0.8(10) . . . . ?
C15 C14 C13 C12 -176.7(7) . . . . ?
C17 C18 C19 C20 -0.1(11) . . . . ?
C18 C19 C20 N2 178.9(7) . . . . ?
C18 C19 C20 C15 -1.0(10) . . . . ?
C9 N2 C20 C19 179.1(7) . . . . ?
C4 N2 C20 C19 6.8(11) . . . . ?
C9 N2 C20 C15 -0.9(7) . . . . ?
C4 N2 C20 C15 -173.3(6) . . . . ?
C16 C15 C20 C19 2.8(10) . . . . ?
C14 C15 C20 C19 179.7(6) . . . . ?
C16 C15 C20 N2 -177.2(6) . . . . ?
C14 C15 C20 N2 -0.3(7) . . . . ?
C32 N3 C21 C22 -179.5(7) . . . . ?
C5 N3 C21 C22 10.5(10) . . . . ?
C32 N3 C21 C26 -1.9(7) . . . . ?
C5 N3 C21 C26 -171.9(6) . . . . ?
C26 C21 C22 C23 -2.7(10) . . . . ?
N3 C21 C22 C23 174.6(6) . . . . ?
C21 C22 C23 C24 1.7(10) . . . . ?
C26 C25 C24 C23 0.7(10) . . . . ?
C22 C23 C24 C25 -0.7(11) . . . . ?
N3 C32 C27 C28 -178.5(6) . . . . ?
C31 C32 C27 C28 -2.0(9) . . . . ?
N3 C32 C27 C26 1.9(7) . . . . ?
C31 C32 C27 C26 178.5(6) . . . . ?
C22 C21 C26 C25 2.8(10) . . . . ?
N3 C21 C26 C25 -175.0(6) . . . . ?
C22 C21 C26 C27 -179.1(6) . . . . ?
N3 C21 C26 C27 3.1(7) . . . . ?
C24 C25 C26 C21 -1.7(10) . . . . ?
C24 C25 C26 C27 -179.2(7) . . . . ?
C28 C27 C26 C21 177.5(7) . . . . ?
C32 C27 C26 C21 -3.1(7) . . . . ?
C28 C27 C26 C25 -4.8(13) . . . . ?
C32 C27 C26 C25 174.7(7) . . . . ?
C30 C29 C28 C27 -1.9(10) . . . . ?
C32 C27 C28 C29 2.3(10) . . . . ?
C26 C27 C28 C29 -178.3(7) . . . . ?
C32 C31 C30 C29 -0.8(10) . . . . ?
C28 C29 C30 C31 1.2(10) . . . . ?
