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#$Date: 2023-09-14 04:01:37 +0300 (Thu, 14 Sep 2023) $
#$Revision: 286334 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/73/7247385.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_7247385
loop_
_publ_author_name
'Gudise, Veera Babu'
'Anwar, Shaik'
_publ_section_title
;
 Multicomponent reaction (MCR) for constructing bis-spirocyclohexane
 skeletons using β-nitrostyrene derived MBH acetates, 1,3-indanedione and
 aldehydes via [1 + 1 + 1 + 3] annulation
;
_journal_issue                   39
_journal_name_full               'RSC Advances'
_journal_page_first              27456
_journal_page_last               27460
_journal_paper_doi               10.1039/D3RA04996E
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C34 H22 Br N O6'
_chemical_formula_sum            'C34 H22 Br N O6'
_chemical_formula_weight         620.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-02-03 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.238(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.187(11)
_cell_length_b                   12.588(12)
_cell_length_c                   18.681(16)
_cell_measurement_reflns_used    7883
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.240
_cell_measurement_theta_min      2.367
_cell_volume                     2752(4)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25649
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.271
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    1.544
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.290
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4841
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0586
_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)+(0.0348P)²+3.9617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1293
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3417
_reflns_number_total             4841
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ra04996e2.cif
_cod_data_source_block           KA1115_0m
_cod_original_cell_volume        2751(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7247385
_shelx_shelxl_version_number     2018/3
_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   0.622
_shelx_estimated_absorpt_t_max   0.663
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Br1 Br 0.03977(5) 0.13083(5) 0.57779(3) 0.0806(2) Uani 1 1 d . . . . .
O1 O 0.4754(3) 0.5212(3) 0.1966(2) 0.0953(13) Uani 1 1 d . . . . .
O2 O 0.5799(3) 0.5694(3) 0.3030(2) 0.0801(10) Uani 1 1 d . . . . .
O3 O 0.3642(2) 0.1728(2) 0.31944(15) 0.0607(8) Uani 1 1 d . . . . .
O4 O 0.5227(2) 0.3754(2) 0.53319(14) 0.0524(7) Uani 1 1 d . . . . .
O5 O 0.2139(3) 0.3133(3) 0.22878(15) 0.0699(9) Uani 1 1 d . . . . .
O6 O 0.1851(3) 0.5731(3) 0.40160(18) 0.0707(9) Uani 1 1 d . . . . .
N1 N 0.5031(3) 0.5172(3) 0.2633(2) 0.0558(9) Uani 1 1 d . . . . .
C1 C 0.4332(3) 0.4428(4) 0.2967(2) 0.0516(11) Uani 1 1 d . . . . .
H1 H 0.404040 0.385134 0.261267 0.062 Uiso 1 1 calc R U . . .
C2 C 0.5059(3) 0.3961(3) 0.3671(2) 0.0459(10) Uani 1 1 d . . . . .
H2 H 0.531927 0.455414 0.401663 0.055 Uiso 1 1 calc R U . . .
C3 C 0.4337(3) 0.3215(3) 0.40409(17) 0.0301(7) Uani 1 1 d . . . . .
C4 C 0.3237(3) 0.3789(3) 0.40723(17) 0.0332(8) Uani 1 1 d . . . . .
H4 H 0.351650 0.438067 0.441575 0.040 Uiso 1 1 calc R U . . .
C5 C 0.2538(3) 0.4346(3) 0.33464(19) 0.0374(8) Uani 1 1 d . . . . .
C6 C 0.3332(3) 0.5065(3) 0.30578(19) 0.0403(9) Uani 1 1 d . . . . .
H6A H 0.291755 0.536887 0.258208 0.048 Uiso 1 1 calc R U . . .
H6B H 0.360483 0.564136 0.340659 0.048 Uiso 1 1 calc R U . . .
C7 C 0.6132(3) 0.3404(3) 0.3597(2) 0.0392(9) Uani 1 1 d . . . . .
C8 C 0.6161(3) 0.2749(4) 0.3022(2) 0.0512(11) Uani 1 1 d . . . . .
H8 H 0.550875 0.267292 0.262357 0.061 Uiso 1 1 calc R U . . .
C9 C 0.7138(4) 0.2196(4) 0.3019(3) 0.0663(13) Uani 1 1 d . . . . .
H9 H 0.714051 0.174959 0.262306 0.080 Uiso 1 1 calc R U . . .
C10 C 0.8103(4) 0.2311(4) 0.3603(3) 0.0773(16) Uani 1 1 d . . . . .
H10 H 0.876194 0.193290 0.361031 0.093 Uiso 1 1 calc R U . . .
C11 C 0.8091(4) 0.2980(5) 0.4172(3) 0.0735(15) Uani 1 1 d . . . . .
H11 H 0.874991 0.307064 0.456438 0.088 Uiso 1 1 calc R U . . .
C12 C 0.7119(3) 0.3519(3) 0.4173(2) 0.0521(11) Uani 1 1 d . . . . .
H12 H 0.712262 0.397152 0.456686 0.062 Uiso 1 1 calc R U . . .
C13 C 0.4282(3) 0.2070(3) 0.37591(18) 0.0361(8) Uani 1 1 d . . . . .
C14 C 0.5162(3) 0.1446(3) 0.42925(18) 0.0344(8) Uani 1 1 d . . . . .
C15 C 0.5552(4) 0.0442(3) 0.4211(2) 0.0517(10) Uani 1 1 d . . . . .
H15 H 0.523631 0.004441 0.378311 0.062 Uiso 1 1 calc R U . . .
C16 C 0.6421(4) 0.0047(4) 0.4781(3) 0.0645(13) Uani 1 1 d . . . . .
H16 H 0.670805 -0.062627 0.473518 0.077 Uiso 1 1 calc R U . . .
C17 C 0.6881(4) 0.0626(4) 0.5421(3) 0.0624(13) Uani 1 1 d . . . . .
H17 H 0.746552 0.033045 0.579937 0.075 Uiso 1 1 calc R U . . .
C18 C 0.6498(3) 0.1627(3) 0.5513(2) 0.0504(10) Uani 1 1 d . . . . .
H18 H 0.680727 0.201534 0.594557 0.060 Uiso 1 1 calc R U . . .
C19 C 0.5626(3) 0.2035(3) 0.49273(18) 0.0344(8) Uani 1 1 d . . . . .
C20 C 0.5100(3) 0.3082(3) 0.48537(18) 0.0348(8) Uani 1 1 d . . . . .
C21 C 0.2517(3) 0.3146(3) 0.44609(18) 0.0339(8) Uani 1 1 d . . . . .
C22 C 0.2536(3) 0.3426(3) 0.5176(2) 0.0475(10) Uani 1 1 d . . . . .
H22 H 0.298698 0.399557 0.540265 0.057 Uiso 1 1 calc R U . . .
C23 C 0.1907(4) 0.2887(4) 0.5564(2) 0.0562(11) Uani 1 1 d . . . . .
H23 H 0.193408 0.308750 0.604789 0.067 Uiso 1 1 calc R U . . .
C24 C 0.1242(3) 0.2053(3) 0.5233(2) 0.0458(10) Uani 1 1 d . . . . .
C25 C 0.1202(3) 0.1746(3) 0.4527(2) 0.0435(9) Uani 1 1 d . . . . .
H25 H 0.074795 0.117483 0.430572 0.052 Uiso 1 1 calc R U . . .
C26 C 0.1843(3) 0.2292(3) 0.41412(19) 0.0380(9) Uani 1 1 d . . . . .
H26 H 0.181948 0.208178 0.365998 0.046 Uiso 1 1 calc R U . . .
C27 C 0.1636(3) 0.5029(4) 0.3567(2) 0.0487(10) Uani 1 1 d . . . . .
C28 C 0.0494(3) 0.4662(4) 0.3129(3) 0.0545(12) Uani 1 1 d . . . . .
C29 C -0.0564(4) 0.5028(5) 0.3167(3) 0.0841(17) Uani 1 1 d . . . . .
H29 H -0.063376 0.555270 0.350160 0.101 Uiso 1 1 calc R U . . .
C30 C -0.1512(5) 0.4562(6) 0.2675(5) 0.109(3) Uani 1 1 d . . . . .
H30 H -0.223797 0.478892 0.267455 0.131 Uiso 1 1 calc R U . . .
C31 C -0.1409(5) 0.3793(6) 0.2200(4) 0.103(3) Uani 1 1 d . . . . .
H31 H -0.207022 0.350562 0.188163 0.123 Uiso 1 1 calc R U . . .
C32 C -0.0378(4) 0.3417(4) 0.2164(3) 0.0738(16) Uani 1 1 d . . . . .
H32 H -0.032216 0.288313 0.183182 0.089 Uiso 1 1 calc R U . . .
C33 C 0.0589(3) 0.3873(4) 0.2650(2) 0.0536(11) Uani 1 1 d . . . . .
C34 C 0.1794(3) 0.3666(3) 0.2709(2) 0.0470(10) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
O1 N1 O2 124.0(4) . . ?
O1 N1 C1 115.3(4) . . ?
O2 N1 C1 120.7(4) . . ?
C2 C1 C6 114.4(3) . . ?
C2 C1 N1 110.2(3) . . ?
C6 C1 N1 106.4(3) . . ?
C2 C1 H1 108.6 . . ?
C6 C1 H1 108.6 . . ?
N1 C1 H1 108.6 . . ?
C1 C2 C7 114.6(3) . . ?
C1 C2 C3 110.9(3) . . ?
C7 C2 C3 111.5(3) . . ?
C1 C2 H2 106.5 . . ?
C7 C2 H2 106.5 . . ?
C3 C2 H2 106.5 . . ?
C13 C3 C4 120.0(3) . . ?
C13 C3 C20 101.0(3) . . ?
C4 C3 C20 107.7(3) . . ?
C13 C3 C2 112.8(3) . . ?
C4 C3 C2 109.8(3) . . ?
C20 C3 C2 103.8(3) . . ?
C21 C4 C3 113.2(3) . . ?
C21 C4 C5 114.2(3) . . ?
C3 C4 C5 116.7(3) . . ?
C21 C4 H4 103.5 . . ?
C3 C4 H4 103.5 . . ?
C5 C4 H4 103.5 . . ?
C6 C5 C34 110.5(3) . . ?
C6 C5 C27 109.5(3) . . ?
C34 C5 C27 102.0(3) . . ?
C6 C5 C4 109.2(3) . . ?
C34 C5 C4 119.1(3) . . ?
C27 C5 C4 106.0(3) . . ?
C1 C6 C5 109.6(3) . . ?
C1 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
C1 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C8 C7 C12 118.0(4) . . ?
C8 C7 C2 124.2(4) . . ?
C12 C7 C2 117.6(4) . . ?
C7 C8 C9 121.4(4) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C10 C9 C8 119.5(5) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 119.6(4) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.5(5) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C7 121.0(4) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
O3 C13 C14 125.1(4) . . ?
O3 C13 C3 126.5(3) . . ?
C14 C13 C3 108.4(3) . . ?
C15 C14 C19 121.2(3) . . ?
C15 C14 C13 128.7(3) . . ?
C19 C14 C13 110.0(3) . . ?
C16 C15 C14 117.7(4) . . ?
C16 C15 H15 121.2 . . ?
C14 C15 H15 121.2 . . ?
C15 C16 C17 121.4(4) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C18 C17 C16 121.6(4) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 116.9(4) . . ?
C17 C18 H18 121.5 . . ?
C19 C18 H18 121.5 . . ?
C14 C19 C18 121.1(3) . . ?
C14 C19 C20 110.0(3) . . ?
C18 C19 C20 128.9(3) . . ?
O4 C20 C19 127.0(3) . . ?
O4 C20 C3 124.5(3) . . ?
C19 C20 C3 108.5(3) . . ?
C22 C21 C26 117.7(3) . . ?
C22 C21 C4 118.2(3) . . ?
C26 C21 C4 124.1(3) . . ?
C23 C22 C21 121.7(4) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C24 C23 C22 119.3(4) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C25 C24 C23 120.9(4) . . ?
C25 C24 Br1 120.3(3) . . ?
C23 C24 Br1 118.8(3) . . ?
C24 C25 C26 119.3(4) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C21 C26 C25 121.0(3) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
O6 C27 C28 127.3(4) . . ?
O6 C27 C5 124.6(4) . . ?
C28 C27 C5 108.1(4) . . ?
C33 C28 C29 121.7(5) . . ?
C33 C28 C27 110.5(4) . . ?
C29 C28 C27 127.8(5) . . ?
C30 C29 C28 116.0(6) . . ?
C30 C29 H29 122.0 . . ?
C28 C29 H29 122.0 . . ?
C31 C30 C29 121.9(6) . . ?
C31 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C30 C31 C32 122.7(6) . . ?
C30 C31 H31 118.6 . . ?
C32 C31 H31 118.6 . . ?
C31 C32 C33 116.6(6) . . ?
C31 C32 H32 121.7 . . ?
C33 C32 H32 121.7 . . ?
C28 C33 C32 121.0(5) . . ?
C28 C33 C34 110.4(4) . . ?
C32 C33 C34 128.5(5) . . ?
O5 C34 C33 125.4(4) . . ?
O5 C34 C5 125.6(4) . . ?
C33 C34 C5 108.7(4) . . ?
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
Br1 C24 1.886(4) . ?
O1 N1 1.197(5) . ?
O2 N1 1.212(5) . ?
O3 C13 1.203(4) . ?
O4 C20 1.208(4) . ?
O5 C34 1.196(5) . ?
O6 C27 1.196(5) . ?
N1 C1 1.514(5) . ?
C1 C2 1.487(5) . ?
C1 C6 1.506(5) . ?
C1 H1 0.9800 . ?
C2 C7 1.524(5) . ?
C2 C3 1.572(5) . ?
C2 H2 0.9800 . ?
C3 C13 1.531(5) . ?
C3 C4 1.539(5) . ?
C3 C20 1.552(5) . ?
C4 C21 1.519(5) . ?
C4 C5 1.552(5) . ?
C4 H4 0.9800 . ?
C5 C6 1.529(5) . ?
C5 C34 1.539(5) . ?
C5 C27 1.540(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.361(6) . ?
C7 C12 1.379(5) . ?
C8 C9 1.380(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.370(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.360(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.366(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.470(5) . ?
C14 C15 1.374(5) . ?
C14 C19 1.379(5) . ?
C15 C16 1.368(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.378(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.371(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.393(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.455(5) . ?
C21 C22 1.376(5) . ?
C21 C26 1.383(5) . ?
C22 C23 1.373(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.364(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.362(5) . ?
C25 C26 1.384(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.478(6) . ?
C28 C33 1.364(6) . ?
C28 C29 1.389(6) . ?
C29 C30 1.389(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.342(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.362(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.395(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.466(6) . ?
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
O1 N1 C1 C2 147.3(4) . . . . ?
O2 N1 C1 C2 -33.9(5) . . . . ?
O1 N1 C1 C6 -88.2(5) . . . . ?
O2 N1 C1 C6 90.6(4) . . . . ?
C6 C1 C2 C7 -174.6(3) . . . . ?
N1 C1 C2 C7 -54.8(5) . . . . ?
C6 C1 C2 C3 58.2(5) . . . . ?
N1 C1 C2 C3 178.0(3) . . . . ?
C1 C2 C3 C13 88.2(4) . . . . ?
C7 C2 C3 C13 -40.7(4) . . . . ?
C1 C2 C3 C4 -48.5(4) . . . . ?
C7 C2 C3 C4 -177.4(3) . . . . ?
C1 C2 C3 C20 -163.3(3) . . . . ?
C7 C2 C3 C20 67.8(4) . . . . ?
C13 C3 C4 C21 50.1(4) . . . . ?
C20 C3 C4 C21 -64.5(4) . . . . ?
C2 C3 C4 C21 -176.9(3) . . . . ?
C13 C3 C4 C5 -85.5(4) . . . . ?
C20 C3 C4 C5 159.9(3) . . . . ?
C2 C3 C4 C5 47.5(4) . . . . ?
C21 C4 C5 C6 173.6(3) . . . . ?
C3 C4 C5 C6 -51.3(4) . . . . ?
C21 C4 C5 C34 -58.3(4) . . . . ?
C3 C4 C5 C34 76.9(4) . . . . ?
C21 C4 C5 C27 55.7(4) . . . . ?
C3 C4 C5 C27 -169.1(3) . . . . ?
C2 C1 C6 C5 -61.8(5) . . . . ?
N1 C1 C6 C5 176.3(3) . . . . ?
C34 C5 C6 C1 -78.2(4) . . . . ?
C27 C5 C6 C1 170.3(3) . . . . ?
C4 C5 C6 C1 54.6(4) . . . . ?
C1 C2 C7 C8 -42.8(5) . . . . ?
C3 C2 C7 C8 84.1(4) . . . . ?
C1 C2 C7 C12 141.4(4) . . . . ?
C3 C2 C7 C12 -91.7(4) . . . . ?
C12 C7 C8 C9 1.4(6) . . . . ?
C2 C7 C8 C9 -174.3(4) . . . . ?
C7 C8 C9 C10 -0.4(7) . . . . ?
C8 C9 C10 C11 -1.0(8) . . . . ?
C9 C10 C11 C12 1.4(8) . . . . ?
C10 C11 C12 C7 -0.3(7) . . . . ?
C8 C7 C12 C11 -1.1(6) . . . . ?
C2 C7 C12 C11 175.0(4) . . . . ?
C4 C3 C13 O3 49.2(5) . . . . ?
C20 C3 C13 O3 167.3(4) . . . . ?
C2 C3 C13 O3 -82.5(4) . . . . ?
C4 C3 C13 C14 -131.5(3) . . . . ?
C20 C3 C13 C14 -13.5(3) . . . . ?
C2 C3 C13 C14 96.7(3) . . . . ?
O3 C13 C14 C15 11.2(6) . . . . ?
C3 C13 C14 C15 -168.0(4) . . . . ?
O3 C13 C14 C19 -171.1(4) . . . . ?
C3 C13 C14 C19 9.6(4) . . . . ?
C19 C14 C15 C16 -0.2(6) . . . . ?
C13 C14 C15 C16 177.1(4) . . . . ?
C14 C15 C16 C17 1.0(7) . . . . ?
C15 C16 C17 C18 -0.7(7) . . . . ?
C16 C17 C18 C19 -0.3(7) . . . . ?
C15 C14 C19 C18 -0.8(6) . . . . ?
C13 C14 C19 C18 -178.6(3) . . . . ?
C15 C14 C19 C20 177.1(3) . . . . ?
C13 C14 C19 C20 -0.7(4) . . . . ?
C17 C18 C19 C14 1.0(6) . . . . ?
C17 C18 C19 C20 -176.4(4) . . . . ?
C14 C19 C20 O4 172.3(4) . . . . ?
C18 C19 C20 O4 -10.1(6) . . . . ?
C14 C19 C20 C3 -8.3(4) . . . . ?
C18 C19 C20 C3 169.3(4) . . . . ?
C13 C3 C20 O4 -167.4(3) . . . . ?
C4 C3 C20 O4 -40.8(5) . . . . ?
C2 C3 C20 O4 75.6(4) . . . . ?
C13 C3 C20 C19 13.2(3) . . . . ?
C4 C3 C20 C19 139.8(3) . . . . ?
C2 C3 C20 C19 -103.9(3) . . . . ?
C3 C4 C21 C22 103.8(4) . . . . ?
C5 C4 C21 C22 -119.5(4) . . . . ?
C3 C4 C21 C26 -76.1(4) . . . . ?
C5 C4 C21 C26 60.7(5) . . . . ?
C26 C21 C22 C23 -0.3(6) . . . . ?
C4 C21 C22 C23 179.8(4) . . . . ?
C21 C22 C23 C24 -0.2(7) . . . . ?
C22 C23 C24 C25 0.5(7) . . . . ?
C22 C23 C24 Br1 179.2(3) . . . . ?
C23 C24 C25 C26 -0.2(6) . . . . ?
Br1 C24 C25 C26 -178.9(3) . . . . ?
C22 C21 C26 C25 0.6(5) . . . . ?
C4 C21 C26 C25 -179.6(3) . . . . ?
C24 C25 C26 C21 -0.3(5) . . . . ?
C6 C5 C27 O6 -57.6(5) . . . . ?
C34 C5 C27 O6 -174.6(4) . . . . ?
C4 C5 C27 O6 60.1(5) . . . . ?
C6 C5 C27 C28 122.1(3) . . . . ?
C34 C5 C27 C28 5.1(4) . . . . ?
C4 C5 C27 C28 -120.2(3) . . . . ?
O6 C27 C28 C33 177.4(4) . . . . ?
C5 C27 C28 C33 -2.4(4) . . . . ?
O6 C27 C28 C29 -2.7(7) . . . . ?
C5 C27 C28 C29 177.6(4) . . . . ?
C33 C28 C29 C30 -1.7(7) . . . . ?
C27 C28 C29 C30 178.4(5) . . . . ?
C28 C29 C30 C31 1.0(9) . . . . ?
C29 C30 C31 C32 -0.1(11) . . . . ?
C30 C31 C32 C33 -0.1(8) . . . . ?
C29 C28 C33 C32 1.6(6) . . . . ?
C27 C28 C33 C32 -178.5(4) . . . . ?
C29 C28 C33 C34 178.3(4) . . . . ?
C27 C28 C33 C34 -1.8(5) . . . . ?
C31 C32 C33 C28 -0.6(6) . . . . ?
C31 C32 C33 C34 -176.7(4) . . . . ?
C28 C33 C34 O5 -168.6(4) . . . . ?
C32 C33 C34 O5 7.8(7) . . . . ?
C28 C33 C34 C5 5.2(4) . . . . ?
C32 C33 C34 C5 -178.4(4) . . . . ?
C6 C5 C34 O5 51.3(5) . . . . ?
C27 C5 C34 O5 167.6(4) . . . . ?
C4 C5 C34 O5 -76.2(5) . . . . ?
C6 C5 C34 C33 -122.5(3) . . . . ?
C27 C5 C34 C33 -6.2(4) . . . . ?
C4 C5 C34 C33 110.0(4) . . . . ?
