#------------------------------------------------------------------------------
#$Date: 2024-12-06 19:29:44 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296459 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/93/7249380.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_7249380
loop_
_publ_author_name
'Jeon, Ie-Rang'
'Jeannin, Olivier'
'Robert, Antoine'
'Barrière, Frédéric'
'Fourmigué, Marc'
_publ_section_title
;
 N-Iodophthalimide as a halogen bond donor, a comparison with
 N-iodosuccinimide and N-iodosaccharin
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              6075
_journal_page_last               6081
_journal_paper_doi               10.1039/D4CE00654B
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C28 H32 I K N2 O10'
_chemical_formula_sum            'C28 H32 I K N2 O10'
_chemical_formula_weight         722.55
_chemical_name_systematic
'[Potassium(18-crown-6)][iodonium bis(phtamlimidate)]'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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 - structure invariant direct methods'
_atom_sites_solution_secondary   'direct - structure invariant direct methods'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2018-03-15T15:30:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2024-06-27 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                102.724(8)
_cell_angle_beta                 99.561(7)
_cell_angle_gamma                114.396(7)
_cell_formula_units_Z            2
_cell_length_a                   9.9210(19)
_cell_length_b                   11.407(3)
_cell_length_c                   16.152(3)
_cell_measurement_reflns_used    3975
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.69
_cell_measurement_theta_min      2.3
_cell_measurement_wavelength     0.71073
_cell_volume                     1554.3(6)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_UB_11      -0.075282
_diffrn_orient_matrix_UB_12      -0.083722
_diffrn_orient_matrix_UB_13      -0.05047
_diffrn_orient_matrix_UB_21      -0.025224
_diffrn_orient_matrix_UB_22      -0.05188
_diffrn_orient_matrix_UB_23      0.042581
_diffrn_orient_matrix_UB_31      -0.084058
_diffrn_orient_matrix_UB_32      0.025182
_diffrn_orient_matrix_UB_33      0.006029
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10644
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.664
_diffrn_reflns_theta_min         2.351
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             732
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2/hexane'
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     542
_refine_ls_number_reflns         6707
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0430P)²+0.0688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0954
_reflns_Friedel_coverage         0
_reflns_number_gt                5270
_reflns_number_total             6707
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00654b1.cif
_cod_data_source_block           shelx_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7249377--7249386.cif.'
_cod_database_code               7249380
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_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
C1 C 0.8103(3) 0.0072(3) 0.3494(2) 0.0457(8) Uani 1 1 d . . . . .
C2 C 0.9824(3) 0.0718(3) 0.3652(2) 0.0424(7) Uani 1 1 d . . . . .
C3 C 1.0909(4) 0.0413(4) 0.4051(2) 0.0559(9) Uani 1 1 d . . . . .
H3 H 1.0641 -0.028 0.4303 0.067 Uiso 1 1 calc R U . . .
C4 C 1.2427(4) 0.1184(4) 0.4065(3) 0.0654(11) Uani 1 1 d . . . . .
H4 H 1.3193 0.1001 0.4328 0.078 Uiso 1 1 calc R U . . .
C5 C 1.2815(4) 0.2208(4) 0.3697(3) 0.0637(11) Uani 1 1 d . . . . .
H5 H 1.3842 0.271 0.3718 0.076 Uiso 1 1 calc R U . . .
C6 C 1.1717(4) 0.2510(4) 0.3298(2) 0.0539(9) Uani 1 1 d . . . . .
H6 H 1.1984 0.3204 0.3047 0.065 Uiso 1 1 calc R U . . .
C7 C 1.0213(3) 0.1750(3) 0.32842(19) 0.0385(7) Uani 1 1 d . . . . .
C8 C 0.8762(3) 0.1791(3) 0.2909(2) 0.0418(7) Uani 1 1 d . . . . .
C9 C 0.2017(3) 0.0290(3) 0.1519(2) 0.0454(8) Uani 1 1 d . . . . .
C10 C 0.0304(3) -0.0341(3) 0.1362(2) 0.0407(7) Uani 1 1 d . . . . .
C11 C -0.0779(4) -0.0026(4) 0.0970(2) 0.0568(9) Uani 1 1 d . . . . .
H11 H -0.0505 0.0681 0.0732 0.068 Uiso 1 1 calc R U . . .
C12 C -0.2306(4) -0.0808(4) 0.0945(3) 0.0650(11) Uani 1 1 d . . . . .
H12 H -0.3071 -0.0621 0.0684 0.078 Uiso 1 1 calc R U . . .
C13 C -0.2696(4) -0.1843(4) 0.1297(3) 0.0615(10) Uani 1 1 d . . . . .
H13 H -0.3724 -0.2345 0.1276 0.074 Uiso 1 1 calc R U . . .
C14 C -0.1602(4) -0.2166(3) 0.1686(2) 0.0531(9) Uani 1 1 d . . . . .
H14 H -0.1875 -0.2878 0.1921 0.064 Uiso 1 1 calc R U . . .
C15 C -0.0092(3) -0.1390(3) 0.1711(2) 0.0402(7) Uani 1 1 d . . . . .
C16 C 0.1342(3) -0.1463(3) 0.2068(2) 0.0451(8) Uani 1 1 d . . . . .
C17 C 1.2875(18) 0.5180(16) 0.1342(11) 0.070(4) Uani 0.540(7) 1 d D . P A 1
H17A H 1.3829 0.5239 0.1232 0.084 Uiso 0.540(7) 1 calc R U P A 1
H17B H 1.278 0.5961 0.1256 0.084 Uiso 0.540(7) 1 calc R U P A 1
C18 C 1.1530(12) 0.3899(10) 0.0707(7) 0.078(3) Uani 0.540(7) 1 d D . P A 1
H18A H 1.1518 0.3875 0.0102 0.094 Uiso 0.540(7) 1 calc R U P A 1
H18B H 1.1617 0.3115 0.0795 0.094 Uiso 0.540(7) 1 calc R U P A 1
C19 C 0.888(2) 0.3061(18) 0.0126(11) 0.081(5) Uani 0.540(7) 1 d D . P A 1
H19A H 0.8872 0.2206 -0.0139 0.097 Uiso 0.540(7) 1 calc R U P A 1
H19B H 0.8908 0.3521 -0.0314 0.097 Uiso 0.540(7) 1 calc R U P A 1
C20 C 0.7471(13) 0.2809(13) 0.0435(8) 0.084(3) Uani 0.540(7) 1 d D . P A 1
H20A H 0.6562 0.2242 -0.0072 0.1 Uiso 0.540(7) 1 calc R U P A 1
H20B H 0.7444 0.2304 0.0848 0.1 Uiso 0.540(7) 1 calc R U P A 1
C21 C 0.6009(13) 0.3856(18) 0.1072(7) 0.112(9) Uani 0.540(7) 1 d D . P A 1
H21A H 0.5863 0.4631 0.1023 0.134 Uiso 0.540(7) 1 calc R U P A 1
H21B H 0.513 0.3044 0.0649 0.134 Uiso 0.540(7) 1 calc R U P A 1
C22 C 0.6040(10) 0.3784(9) 0.1938(8) 0.086(4) Uani 0.540(7) 1 d D . P A 1
H22A H 0.6221 0.3031 0.2003 0.103 Uiso 0.540(7) 1 calc R U P A 1
H22B H 0.5052 0.3629 0.2039 0.103 Uiso 0.540(7) 1 calc R U P A 1
C23 C 0.7192(14) 0.5044(17) 0.3435(10) 0.071(5) Uani 0.540(7) 1 d D . P A 1
H23A H 0.7163 0.4219 0.3521 0.085 Uiso 0.540(7) 1 calc R U P A 1
H23B H 0.626 0.5071 0.3521 0.085 Uiso 0.540(7) 1 calc R U P A 1
C24 C 0.8583(14) 0.6260(12) 0.4106(8) 0.090(3) Uani 0.540(7) 1 d D . P A 1
H24A H 0.8734 0.7078 0.3961 0.108 Uiso 0.540(7) 1 calc R U P A 1
H24B H 0.8443 0.6368 0.4693 0.108 Uiso 0.540(7) 1 calc R U P A 1
C25 C 1.1111(17) 0.6541(18) 0.4807(9) 0.120(6) Uani 0.540(7) 1 d D . P A 1
H25A H 1.0904 0.5893 0.513 0.144 Uiso 0.540(7) 1 calc R U P A 1
H25B H 1.1193 0.7368 0.5189 0.144 Uiso 0.540(7) 1 calc R U P A 1
C26 C 1.2590(19) 0.6846(19) 0.4644(8) 0.158(8) Uani 0.540(7) 1 d D . P A 1
H26A H 1.3224 0.7824 0.4895 0.189 Uiso 0.540(7) 1 calc R U P A 1
H26B H 1.3061 0.6449 0.4993 0.189 Uiso 0.540(7) 1 calc R U P A 1
C27 C 1.4105(12) 0.6471(13) 0.3747(7) 0.061(3) Uani 0.540(7) 1 d D . P A 1
H27A H 1.4139 0.5683 0.3864 0.073 Uiso 0.540(7) 1 calc R U P A 1
H27B H 1.5 0.7281 0.416 0.073 Uiso 0.540(7) 1 calc R U P A 1
C28 C 1.4129(10) 0.6409(9) 0.2831(7) 0.073(3) Uani 0.540(7) 1 d D . P A 1
H28A H 1.4036 0.7171 0.2709 0.087 Uiso 0.540(7) 1 calc R U P A 1
H28B H 1.5109 0.6477 0.2761 0.087 Uiso 0.540(7) 1 calc R U P A 1
O5 O 1.2915(7) 0.5188(6) 0.2225(6) 0.0581(18) Uani 0.540(7) 1 d D . P A 1
O6 O 1.0160(9) 0.3861(9) 0.0859(5) 0.080(2) Uani 0.540(7) 1 d D . P A 1
O7 O 0.7385(12) 0.3981(11) 0.0844(8) 0.097(3) Uani 0.540(7) 1 d D . P A 1
O8 O 0.7237(8) 0.5022(6) 0.2567(5) 0.0557(18) Uani 0.540(7) 1 d D . P A 1
O9 O 0.9878(9) 0.6032(9) 0.4082(5) 0.089(2) Uani 0.540(7) 1 d D . P A 1
O10 O 1.2734(9) 0.6498(7) 0.3858(4) 0.076(2) Uani 0.540(7) 1 d D . P A 1
C17B C 1.3582(16) 0.5838(16) 0.2073(10) 0.082(4) Uani 0.460(7) 1 d D . P A 2
H17C H 1.4656 0.6042 0.2156 0.098 Uiso 0.460(7) 1 calc R U P A 2
H17D H 1.3481 0.662 0.1997 0.098 Uiso 0.460(7) 1 calc R U P A 2
C18B C 1.260(2) 0.4642(19) 0.1279(14) 0.090(7) Uani 0.460(7) 1 d D . P A 2
H18C H 1.2964 0.4787 0.0772 0.108 Uiso 0.460(7) 1 calc R U P A 2
H18D H 1.264 0.3845 0.1371 0.108 Uiso 0.460(7) 1 calc R U P A 2
C19B C 1.0112(17) 0.3493(14) 0.0322(11) 0.084(4) Uani 0.460(7) 1 d D . P A 2
H19C H 1.0456 0.2815 0.0161 0.101 Uiso 0.460(7) 1 calc R U P A 2
H19D H 1.0157 0.3932 -0.0131 0.101 Uiso 0.460(7) 1 calc R U P A 2
C20B C 0.847(2) 0.2806(19) 0.0356(12) 0.071(5) Uani 0.460(7) 1 d D . P A 2
H20C H 0.7808 0.2199 -0.0233 0.085 Uiso 0.460(7) 1 calc R U P A 2
H20D H 0.8403 0.226 0.0745 0.085 Uiso 0.460(7) 1 calc R U P A 2
C21B C 0.6451(15) 0.2953(13) 0.0805(12) 0.154(9) Uani 0.460(7) 1 d D . P A 2
H21C H 0.5699 0.2282 0.0255 0.184 Uiso 0.460(7) 1 calc R U P A 2
H21D H 0.6581 0.2497 0.123 0.184 Uiso 0.460(7) 1 calc R U P A 2
C22B C 0.601(2) 0.3950(15) 0.1142(14) 0.152(15) Uani 0.460(7) 1 d D . P A 2
H22C H 0.4915 0.3504 0.1083 0.183 Uiso 0.460(7) 1 calc R U P A 2
H22D H 0.6183 0.455 0.0785 0.183 Uiso 0.460(7) 1 calc R U P A 2
C23B C 0.6330(16) 0.4335(14) 0.2748(9) 0.082(4) Uani 0.460(7) 1 d D . P A 2
H23C H 0.6455 0.3544 0.2777 0.098 Uiso 0.460(7) 1 calc R U P A 2
H23D H 0.5245 0.4095 0.2653 0.098 Uiso 0.460(7) 1 calc R U P A 2
C24B C 0.728(2) 0.548(2) 0.3598(13) 0.084(7) Uani 0.460(7) 1 d D . P A 2
H24C H 0.7384 0.6337 0.3525 0.101 Uiso 0.460(7) 1 calc R U P A 2
H24D H 0.6799 0.533 0.4067 0.101 Uiso 0.460(7) 1 calc R U P A 2
C25B C 0.9754(17) 0.6542(15) 0.4559(9) 0.117(6) Uani 0.460(7) 1 d D . P A 2
H25C H 0.964 0.618 0.5048 0.14 Uiso 0.460(7) 1 calc R U P A 2
H25D H 0.9424 0.724 0.465 0.14 Uiso 0.460(7) 1 calc R U P A 2
C26B C 1.1388(15) 0.7207(14) 0.4635(9) 0.086(4) Uani 0.460(7) 1 d D . P A 2
H26C H 1.1618 0.8009 0.4454 0.103 Uiso 0.460(7) 1 calc R U P A 2
H26D H 1.1962 0.7513 0.5255 0.103 Uiso 0.460(7) 1 calc R U P A 2
C27B C 1.3313(18) 0.6422(14) 0.4288(10) 0.138(11) Uani 0.460(7) 1 d D . P A 2
H27C H 1.3178 0.5531 0.4291 0.166 Uiso 0.460(7) 1 calc R U P A 2
H27D H 1.4014 0.7084 0.4854 0.166 Uiso 0.460(7) 1 calc R U P A 2
C28B C 1.3941(19) 0.6767(19) 0.3559(12) 0.165(14) Uani 0.460(7) 1 d D . P A 2
H28C H 1.3776 0.7498 0.3432 0.198 Uiso 0.460(7) 1 calc R U P A 2
H28D H 1.5042 0.7052 0.3714 0.198 Uiso 0.460(7) 1 calc R U P A 2
O5B O 1.3138(9) 0.5572(9) 0.2820(7) 0.075(2) Uani 0.460(7) 1 d D . P A 2
O6B O 1.1072(12) 0.4435(10) 0.1116(6) 0.079(3) Uani 0.460(7) 1 d D . P A 2
O7B O 0.7898(13) 0.3751(12) 0.0665(7) 0.084(3) Uani 0.460(7) 1 d D . P A 2
O8B O 0.6828(12) 0.4744(12) 0.2043(8) 0.083(3) Uani 0.460(7) 1 d D . P A 2
O9B O 0.8730(13) 0.5514(9) 0.3798(5) 0.085(3) Uani 0.460(7) 1 d D . P A 2
O10B O 1.1916(11) 0.6430(10) 0.4150(7) 0.104(3) Uani 0.460(7) 1 d D . P A 2
N1 N 0.7568(3) 0.0782(3) 0.30578(18) 0.0434(6) Uani 1 1 d . . . . .
N2 N 0.2550(3) -0.0429(3) 0.19386(18) 0.0438(6) Uani 1 1 d . . . . .
O1 O 0.7337(3) -0.0870(3) 0.37187(19) 0.0749(9) Uani 1 1 d . . . . .
O2 O 0.8645(3) 0.2581(2) 0.25372(18) 0.0611(7) Uani 1 1 d . . . . .
O3 O 0.2802(3) 0.1260(3) 0.13148(19) 0.0712(8) Uani 1 1 d . . . . .
O4 O 0.1455(3) -0.2276(3) 0.2416(2) 0.0692(8) Uani 1 1 d . . . . .
K1 K 1.00320(7) 0.51393(7) 0.24337(4) 0.04460(17) Uani 1 1 d . . . . .
I1 I 0.50574(2) 0.01721(2) 0.24960(2) 0.04387(9) 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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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 C1 N1 126.6(3) . . ?
O1 C1 C2 126.4(3) . . ?
N1 C1 C2 107.0(3) . . ?
C3 C2 C7 121.8(3) . . ?
C3 C2 C1 131.1(3) . . ?
C7 C2 C1 107.1(3) . . ?
C2 C3 C4 117.1(4) . . ?
C2 C3 H3 121.4 . . ?
C4 C3 H3 121.4 . . ?
C5 C4 C3 121.2(4) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 121.3(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 117.7(3) . . ?
C7 C6 H6 121.2 . . ?
C5 C6 H6 121.2 . . ?
C6 C7 C2 120.9(3) . . ?
C6 C7 C8 131.7(3) . . ?
C2 C7 C8 107.4(3) . . ?
O2 C8 N1 125.6(3) . . ?
O2 C8 C7 126.6(3) . . ?
N1 C8 C7 107.9(3) . . ?
O3 C9 N2 125.9(3) . . ?
O3 C9 C10 126.5(3) . . ?
N2 C9 C10 107.6(3) . . ?
C11 C10 C15 121.7(3) . . ?
C11 C10 C9 131.5(3) . . ?
C15 C10 C9 106.8(3) . . ?
C10 C11 C12 117.4(3) . . ?
C10 C11 H11 121.3 . . ?
C12 C11 H11 121.3 . . ?
C13 C12 C11 120.9(4) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 121.6(3) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C15 C14 C13 117.3(3) . . ?
C15 C14 H14 121.3 . . ?
C13 C14 H14 121.3 . . ?
C10 C15 C14 121.1(3) . . ?
C10 C15 C16 107.7(3) . . ?
C14 C15 C16 131.2(3) . . ?
O4 C16 N2 125.4(3) . . ?
O4 C16 C15 127.2(3) . . ?
N2 C16 C15 107.5(3) . . ?
O5 C17 C18 109.7(11) . . ?
O5 C17 H17A 109.7 . . ?
C18 C17 H17A 109.7 . . ?
O5 C17 H17B 109.7 . . ?
C18 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
O6 C18 C17 108.6(11) . . ?
O6 C18 H18A 110 . . ?
C17 C18 H18A 110 . . ?
O6 C18 H18B 110 . . ?
C17 C18 H18B 110 . . ?
H18A C18 H18B 108.3 . . ?
O6 C19 C20 107.5(12) . . ?
O6 C19 H19A 110.2 . . ?
C20 C19 H19A 110.2 . . ?
O6 C19 H19B 110.2 . . ?
C20 C19 H19B 110.2 . . ?
H19A C19 H19B 108.5 . . ?
O7 C20 C19 114.9(13) . . ?
O7 C20 K1 57.4(6) . . ?
C19 C20 K1 85.3(8) . . ?
O7 C20 H20A 108.5 . . ?
C19 C20 H20A 108.5 . . ?
K1 C20 H20A 164.3 . . ?
O7 C20 H20B 108.5 . . ?
C19 C20 H20B 108.5 . . ?
K1 C20 H20B 73.6 . . ?
H20A C20 H20B 107.5 . . ?
C22 C21 O7 113.4(12) . . ?
C22 C21 H21A 108.9 . . ?
O7 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
O7 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 O8 109.3(10) . . ?
C21 C22 K1 88.2(7) . . ?
O8 C22 K1 49.4(5) . . ?
C21 C22 H22A 109.8 . . ?
O8 C22 H22A 109.8 . . ?
K1 C22 H22A 76.6 . . ?
C21 C22 H22B 109.8 . . ?
O8 C22 H22B 109.8 . . ?
K1 C22 H22B 157.4 . . ?
H22A C22 H22B 108.3 . . ?
O8 C23 C24 111.0(11) . . ?
O8 C23 K1 50.1(5) . . ?
C24 C23 K1 79.5(6) . . ?
O8 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
K1 C23 H23A 85.3 . . ?
O8 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
K1 C23 H23B 159.2 . . ?
H23A C23 H23B 108 . . ?
O9 C24 C23 107.3(11) . . ?
O9 C24 K1 44.6(5) . . ?
C23 C24 K1 75.5(7) . . ?
O9 C24 H24A 110.3 . . ?
C23 C24 H24A 110.3 . . ?
K1 C24 H24A 93.6 . . ?
O9 C24 H24B 110.3 . . ?
C23 C24 H24B 110.3 . . ?
K1 C24 H24B 152.5 . . ?
H24A C24 H24B 108.5 . . ?
O9 C25 C26 116.4(12) . . ?
O9 C25 H25A 108.2 . . ?
C26 C25 H25A 108.2 . . ?
O9 C25 H25B 108.2 . . ?
C26 C25 H25B 108.2 . . ?
H25A C25 H25B 107.3 . . ?
O10 C26 C25 122.9(15) . . ?
O10 C26 H26A 106.6 . . ?
C25 C26 H26A 106.6 . . ?
O10 C26 H26B 106.6 . . ?
C25 C26 H26B 106.6 . . ?
H26A C26 H26B 106.6 . . ?
O10 C27 C28 108.6(9) . . ?
O10 C27 H27A 110 . . ?
C28 C27 H27A 110 . . ?
O10 C27 H27B 110 . . ?
C28 C27 H27B 110 . . ?
H27A C27 H27B 108.4 . . ?
O5 C28 C27 110.9(9) . . ?
O5 C28 H28A 109.5 . . ?
C27 C28 H28A 109.5 . . ?
O5 C28 H28B 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 108 . . ?
C28 O5 C17 110.6(10) . . ?
C28 O5 K1 107.3(6) . . ?
C17 O5 K1 105.0(7) . . ?
C19 O6 C18 113.0(10) . . ?
C19 O6 K1 123.7(8) . . ?
C18 O6 K1 123.3(7) . . ?
C20 O7 C21 119.5(12) . . ?
C20 O7 K1 98.9(7) . . ?
C21 O7 K1 111.4(7) . . ?
C23 O8 C22 110.8(9) . . ?
C23 O8 K1 107.0(6) . . ?
C22 O8 K1 107.7(6) . . ?
C25 O9 C24 122.3(12) . . ?
C25 O9 K1 122.0(8) . . ?
C24 O9 K1 113.7(7) . . ?
C26 O10 C27 120.4(12) . . ?
C26 O10 K1 117.3(10) . . ?
C27 O10 K1 120.1(6) . . ?
O5B C17B C18B 109.6(15) . . ?
O5B C17B K1 53.1(6) . . ?
C18B C17B K1 81.3(10) . . ?
O5B C17B H17C 109.7 . . ?
C18B C17B H17C 109.7 . . ?
K1 C17B H17C 162.7 . . ?
O5B C17B H17D 109.7 . . ?
C18B C17B H17D 109.7 . . ?
K1 C17B H17D 79.1 . . ?
H17C C17B H17D 108.2 . . ?
O6B C18B C17B 109.3(15) . . ?
O6B C18B H18C 109.8 . . ?
C17B C18B H18C 109.8 . . ?
O6B C18B H18D 109.8 . . ?
C17B C18B H18D 109.8 . . ?
H18C C18B H18D 108.3 . . ?
O6B C19B C20B 111.4(14) . . ?
O6B C19B H19C 109.4 . . ?
C20B C19B H19C 109.4 . . ?
O6B C19B H19D 109.4 . . ?
C20B C19B H19D 109.4 . . ?
H19C C19B H19D 108 . . ?
O7B C20B C19B 113.3(14) . . ?
O7B C20B K1 56.9(8) . . ?
C19B C20B K1 82.2(10) . . ?
O7B C20B H20C 108.9 . . ?
C19B C20B H20C 108.9 . . ?
K1 C20B H20C 165.4 . . ?
O7B C20B H20D 108.9 . . ?
C19B C20B H20D 108.9 . . ?
K1 C20B H20D 76.3 . . ?
H20C C20B H20D 107.7 . . ?
C22B C21B O7B 102.0(14) . . ?
C22B C21B K1 85.2(9) . . ?
O7B C21B K1 52.8(6) . . ?
C22B C21B H21C 111.4 . . ?
O7B C21B H21C 111.4 . . ?
K1 C21B H21C 160.4 . . ?
C22B C21B H21D 111.4 . . ?
O7B C21B H21D 111.4 . . ?
K1 C21B H21D 72 . . ?
H21C C21B H21D 109.2 . . ?
C21B C22B O8B 113.9(12) . . ?
C21B C22B H22C 108.8 . . ?
O8B C22B H22C 108.8 . . ?
C21B C22B H22D 108.8 . . ?
O8B C22B H22D 108.8 . . ?
H22C C22B H22D 107.7 . . ?
O8B C23B C24B 108.8(15) . . ?
O8B C23B H23C 109.9 . . ?
C24B C23B H23C 109.9 . . ?
O8B C23B H23D 109.9 . . ?
C24B C23B H23D 109.9 . . ?
H23C C23B H23D 108.3 . . ?
O9B C24B C23B 105.6(13) . . ?
O9B C24B H24C 110.6 . . ?
C23B C24B H24C 110.6 . . ?
O9B C24B H24D 110.6 . . ?
C23B C24B H24D 110.6 . . ?
H24C C24B H24D 108.8 . . ?
O9B C25B C26B 120.1(14) . . ?
O9B C25B H25C 107.3 . . ?
C26B C25B H25C 107.3 . . ?
O9B C25B H25D 107.3 . . ?
C26B C25B H25D 107.3 . . ?
H25C C25B H25D 106.9 . . ?
O10B C26B C25B 115.8(12) . . ?
O10B C26B K1 47.6(6) . . ?
C25B C26B K1 81.3(8) . . ?
O10B C26B H26C 108.3 . . ?
C25B C26B H26C 108.3 . . ?
K1 C26B H26C 91 . . ?
O10B C26B H26D 108.3 . . ?
C25B C26B H26D 108.3 . . ?
K1 C26B H26D 154.5 . . ?
H26C C26B H26D 107.4 . . ?
O10B C27B C28B 107.3(14) . . ?
O10B C27B H27C 110.3 . . ?
C28B C27B H27C 110.3 . . ?
O10B C27B H27D 110.3 . . ?
C28B C27B H27D 110.3 . . ?
H27C C27B H27D 108.5 . . ?
O5B C28B C27B 105.9(13) . . ?
O5B C28B K1 52.8(7) . . ?
C27B C28B K1 81.1(9) . . ?
O5B C28B H28C 110.6 . . ?
C27B C28B H28C 110.6 . . ?
K1 C28B H28C 77.3 . . ?
O5B C28B H28D 110.6 . . ?
C27B C28B H28D 110.6 . . ?
K1 C28B H28D 162.8 . . ?
H28C C28B H28D 108.7 . . ?
C17B O5B C28B 109.8(11) . . ?
C17B O5B K1 103.6(7) . . ?
C28B O5B K1 103.9(9) . . ?
C19B O6B C18B 114.1(12) . . ?
C19B O6B K1 122.2(9) . . ?
C18B O6B K1 120.4(10) . . ?
C21B O7B C20B 105.6(12) . . ?
C21B O7B K1 103.9(8) . . ?
C20B O7B K1 98.3(10) . . ?
C23B O8B C22B 122.1(14) . . ?
C23B O8B K1 103.3(8) . . ?
C22B O8B K1 109.9(9) . . ?
C25B O9B C24B 112.7(14) . . ?
C25B O9B K1 114.0(10) . . ?
C24B O9B K1 118.7(9) . . ?
C27B O10B C26B 132.4(12) . . ?
C27B O10B K1 114.9(10) . . ?
C26B O10B K1 110.7(8) . . ?
C8 N1 C1 110.6(2) . . ?
C8 N1 I1 124.3(2) . . ?
C1 N1 I1 124.5(2) . . ?
C16 N2 C9 110.3(3) . . ?
C16 N2 I1 124.6(2) . . ?
C9 N2 I1 124.64(19) . . ?
C8 O2 K1 146.0(2) . . ?
C16 O4 K1 144.9(2) . 1_445 ?
O9 K1 O6 169.9(3) . . ?
O6B K1 O4 88.1(2) . 1_665 ?
O9 K1 O4 90.35(19) . 1_665 ?
O6 K1 O4 98.8(2) . 1_665 ?
O6B K1 O2 94.0(2) . . ?
O9 K1 O2 87.13(19) . . ?
O6 K1 O2 83.6(2) . . ?
O4 K1 O2 177.28(8) 1_665 . ?
O6B K1 O10B 121.7(3) . . ?
O4 K1 O10B 79.6(2) 1_665 . ?
O2 K1 O10B 97.7(2) . . ?
O9 K1 O8 63.8(2) . . ?
O6 K1 O8 118.5(2) . . ?
O4 K1 O8 98.19(15) 1_665 . ?
O2 K1 O8 81.63(15) . . ?
O6B K1 O9B 172.3(3) . . ?
O4 K1 O9B 99.6(2) 1_665 . ?
O2 K1 O9B 78.3(2) . . ?
O10B K1 O9B 60.8(3) . . ?
O9 K1 O10 60.4(2) . . ?
O6 K1 O10 118.1(2) . . ?
O4 K1 O10 73.80(16) 1_665 . ?
O2 K1 O10 104.00(16) . . ?
O8 K1 O10 123.4(2) . . ?
O6B K1 O5B 61.3(3) . . ?
O4 K1 O5B 80.92(17) 1_665 . ?
O2 K1 O5B 98.50(17) . . ?
O10B K1 O5B 60.5(3) . . ?
O9B K1 O5B 120.2(3) . . ?
O6B K1 O7B 61.5(3) . . ?
O4 K1 O7B 101.6(3) 1_665 . ?
O2 K1 O7B 81.0(3) . . ?
O10B K1 O7B 176.8(3) . . ?
O9B K1 O7B 115.9(3) . . ?
O5B K1 O7B 122.5(3) . . ?
O9 K1 O5 118.3(2) . . ?
O6 K1 O5 59.3(2) . . ?
O4 K1 O5 82.65(14) 1_665 . ?
O2 K1 O5 97.63(14) . . ?
O8 K1 O5 177.79(19) . . ?
O10 K1 O5 58.8(2) . . ?
N2 I1 N1 179.74(10) . . ?
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 O1 1.206(4) . ?
C1 N1 1.384(4) . ?
C1 C2 1.503(4) . ?
C2 C3 1.369(5) . ?
C2 C7 1.377(4) . ?
C3 C4 1.388(5) . ?
C3 H3 0.93 . ?
C4 C5 1.370(6) . ?
C4 H4 0.93 . ?
C5 C6 1.376(5) . ?
C5 H5 0.93 . ?
C6 C7 1.375(4) . ?
C6 H6 0.93 . ?
C7 C8 1.490(4) . ?
C8 O2 1.220(4) . ?
C8 N1 1.369(4) . ?
C9 O3 1.213(4) . ?
C9 N2 1.377(4) . ?
C9 C10 1.495(4) . ?
C10 C11 1.370(4) . ?
C10 C15 1.373(4) . ?
C11 C12 1.392(5) . ?
C11 H11 0.93 . ?
C12 C13 1.365(6) . ?
C12 H12 0.93 . ?
C13 C14 1.383(5) . ?
C13 H13 0.93 . ?
C14 C15 1.378(4) . ?
C14 H14 0.93 . ?
C15 C16 1.486(4) . ?
C16 O4 1.218(4) . ?
C16 N2 1.376(4) . ?
C17 O5 1.417(15) . ?
C17 C18 1.498(14) . ?
C17 H17A 0.97 . ?
C17 H17B 0.97 . ?
C18 O6 1.406(11) . ?
C18 H18A 0.97 . ?
C18 H18B 0.97 . ?
C19 O6 1.383(19) . ?
C19 C20 1.501(13) . ?
C19 H19A 0.97 . ?
C19 H19B 0.97 . ?
C20 O7 1.398(13) . ?
C20 K1 3.444(12) . ?
C20 H20A 0.97 . ?
C20 H20B 0.97 . ?
C21 C22 1.415(14) . ?
C21 O7 1.432(13) . ?
C21 H21A 0.97 . ?
C21 H21B 0.97 . ?
C22 O8 1.421(10) . ?
C22 K1 3.473(9) . ?
C22 H22A 0.97 . ?
C22 H22B 0.97 . ?
C23 O8 1.404(15) . ?
C23 C24 1.504(14) . ?
C23 K1 3.450(13) . ?
C23 H23A 0.97 . ?
C23 H23B 0.97 . ?
C24 O9 1.417(12) . ?
C24 K1 3.504(11) . ?
C24 H24A 0.97 . ?
C24 H24B 0.97 . ?
C25 O9 1.358(13) . ?
C25 C26 1.445(15) . ?
C25 H25A 0.97 . ?
C25 H25B 0.97 . ?
C26 O10 1.294(12) . ?
C26 H26A 0.97 . ?
C26 H26B 0.97 . ?
C27 O10 1.413(11) . ?
C27 C28 1.470(13) . ?
C27 H27A 0.97 . ?
C27 H27B 0.97 . ?
C28 O5 1.404(10) . ?
C28 H28A 0.97 . ?
C28 H28B 0.97 . ?
O5 K1 2.915(7) . ?
O6 K1 2.690(8) . ?
O7 K1 2.938(12) . ?
O8 K1 2.767(7) . ?
O9 K1 2.686(7) . ?
O10 K1 2.798(7) . ?
C17B O5B 1.402(13) . ?
C17B C18B 1.474(16) . ?
C17B K1 3.456(12) . ?
C17B H17C 0.97 . ?
C17B H17D 0.97 . ?
C18B O6B 1.398(17) . ?
C18B H18C 0.97 . ?
C18B H18D 0.97 . ?
C19B O6B 1.360(17) . ?
C19B C20B 1.506(16) . ?
C19B H19C 0.97 . ?
C19B H19D 0.97 . ?
C20B O7B 1.445(16) . ?
C20B K1 3.417(19) . ?
C20B H20C 0.97 . ?
C20B H20D 0.97 . ?
C21B C22B 1.412(16) . ?
C21B O7B 1.436(16) . ?
C21B K1 3.528(13) . ?
C21B H21C 0.97 . ?
C21B H21D 0.97 . ?
C22B O8B 1.420(16) . ?
C22B H22C 0.97 . ?
C22B H22D 0.97 . ?
C23B O8B 1.409(13) . ?
C23B C24B 1.499(16) . ?
C23B H23C 0.97 . ?
C23B H23D 0.97 . ?
C24B O9B 1.408(16) . ?
C24B H24C 0.97 . ?
C24B H24D 0.97 . ?
C25B O9B 1.372(13) . ?
C25B C26B 1.448(16) . ?
C25B H25C 0.97 . ?
C25B H25D 0.97 . ?
C26B O10B 1.375(14) . ?
C26B K1 3.481(13) . ?
C26B H26C 0.97 . ?
C26B H26D 0.97 . ?
C27B O10B 1.370(15) . ?
C27B C28B 1.476(16) . ?
C27B H27C 0.97 . ?
C27B H27D 0.97 . ?
C28B O5B 1.410(16) . ?
C28B K1 3.466(16) . ?
C28B H28C 0.97 . ?
C28B H28D 0.97 . ?
O5B K1 2.845(8) . ?
O6B K1 2.627(8) . ?
O7B K1 2.895(11) . ?
O8B K1 2.955(10) . ?
O9B K1 2.774(9) . ?
O10B K1 2.748(9) . ?
N1 I1 2.247(2) . ?
N2 I1 2.246(2) . ?
O2 K1 2.722(2) . ?
O4 K1 2.701(3) 1_445 ?
K1 O4 2.701(3) 1_665 ?
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 C1 C2 C3 1.5(6) . . . . ?
N1 C1 C2 C3 -179.8(3) . . . . ?
O1 C1 C2 C7 179.8(4) . . . . ?
N1 C1 C2 C7 -1.5(4) . . . . ?
C7 C2 C3 C4 -0.5(5) . . . . ?
C1 C2 C3 C4 177.6(3) . . . . ?
C2 C3 C4 C5 0.3(6) . . . . ?
C3 C4 C5 C6 -0.2(6) . . . . ?
C4 C5 C6 C7 0.3(6) . . . . ?
C5 C6 C7 C2 -0.4(5) . . . . ?
C5 C6 C7 C8 -179.3(3) . . . . ?
C3 C2 C7 C6 0.6(5) . . . . ?
C1 C2 C7 C6 -177.9(3) . . . . ?
C3 C2 C7 C8 179.7(3) . . . . ?
C1 C2 C7 C8 1.2(3) . . . . ?
C6 C7 C8 O2 -1.9(6) . . . . ?
C2 C7 C8 O2 179.1(3) . . . . ?
C6 C7 C8 N1 178.5(3) . . . . ?
C2 C7 C8 N1 -0.5(3) . . . . ?
O3 C9 C10 C11 0.2(6) . . . . ?
N2 C9 C10 C11 -179.8(3) . . . . ?
O3 C9 C10 C15 -179.0(4) . . . . ?
N2 C9 C10 C15 1.1(4) . . . . ?
C15 C10 C11 C12 0.4(5) . . . . ?
C9 C10 C11 C12 -178.6(3) . . . . ?
C10 C11 C12 C13 0.0(6) . . . . ?
C11 C12 C13 C14 -0.5(6) . . . . ?
C12 C13 C14 C15 0.6(6) . . . . ?
C11 C10 C15 C14 -0.4(5) . . . . ?
C9 C10 C15 C14 178.8(3) . . . . ?
C11 C10 C15 C16 179.3(3) . . . . ?
C9 C10 C15 C16 -1.5(3) . . . . ?
C13 C14 C15 C10 -0.1(5) . . . . ?
C13 C14 C15 C16 -179.7(3) . . . . ?
C10 C15 C16 O4 -178.6(4) . . . . ?
C14 C15 C16 O4 1.0(6) . . . . ?
C10 C15 C16 N2 1.5(4) . . . . ?
C14 C15 C16 N2 -178.9(3) . . . . ?
O5 C17 C18 O6 61.5(14) . . . . ?
O6 C19 C20 O7 58.7(16) . . . . ?
O6 C19 C20 K1 8.0(11) . . . . ?
O7 C21 C22 O8 63.9(17) . . . . ?
O7 C21 C22 K1 18.4(12) . . . . ?
O8 C23 C24 O9 -71.4(14) . . . . ?
K1 C23 C24 O9 -31.7(8) . . . . ?
O8 C23 C24 K1 -39.7(9) . . . . ?
O9 C25 C26 O10 -9(3) . . . . ?
O10 C27 C28 O5 -64.5(11) . . . . ?
C27 C28 O5 C17 175.6(10) . . . . ?
C27 C28 O5 K1 61.6(8) . . . . ?
C18 C17 O5 C28 -177.5(10) . . . . ?
C18 C17 O5 K1 -62.1(12) . . . . ?
C20 C19 O6 C18 165.4(11) . . . . ?
C20 C19 O6 K1 -12.3(16) . . . . ?
C17 C18 O6 C19 155.8(12) . . . . ?
C17 C18 O6 K1 -26.4(12) . . . . ?
C19 C20 O7 C21 172.9(13) . . . . ?
K1 C20 O7 C21 -120.9(13) . . . . ?
C19 C20 O7 K1 -66.2(11) . . . . ?
C22 C21 O7 C20 90.7(15) . . . . ?
C22 C21 O7 K1 -23.6(16) . . . . ?
C24 C23 O8 C22 172.1(10) . . . . ?
K1 C23 O8 C22 117.1(8) . . . . ?
C24 C23 O8 K1 55.0(13) . . . . ?
C21 C22 O8 C23 173.5(12) . . . . ?
K1 C22 O8 C23 -116.7(9) . . . . ?
C21 C22 O8 K1 -69.8(10) . . . . ?
C26 C25 O9 C24 -150.1(15) . . . . ?
C26 C25 O9 K1 13(2) . . . . ?
C23 C24 O9 C25 -149.6(13) . . . . ?
K1 C24 O9 C25 164.0(13) . . . . ?
C23 C24 O9 K1 46.4(11) . . . . ?
C25 C26 O10 C27 -162.3(16) . . . . ?
C25 C26 O10 K1 1(3) . . . . ?
C28 C27 O10 C26 -165.0(13) . . . . ?
C28 C27 O10 K1 32.1(12) . . . . ?
O5B C17B C18B O6B 65.1(17) . . . . ?
K1 C17B C18B O6B 19.5(12) . . . . ?
O6B C19B C20B O7B 54.0(17) . . . . ?
O6B C19B C20B K1 5.1(10) . . . . ?
O7B C21B C22B O8B -76.6(18) . . . . ?
K1 C21B C22B O8B -26.3(15) . . . . ?
O8B C23B C24B O9B -75.1(16) . . . . ?
O9B C25B C26B O10B -28(2) . . . . ?
O9B C25B C26B K1 5.6(14) . . . . ?
O10B C27B C28B O5B -78.0(17) . . . . ?
O10B C27B C28B K1 -30.9(10) . . . . ?
C18B C17B O5B C28B -172.6(14) . . . . ?
K1 C17B O5B C28B -110.5(11) . . . . ?
C18B C17B O5B K1 -62.0(12) . . . . ?
C27B C28B O5B C17B 175.5(13) . . . . ?
K1 C28B O5B C17B 110.3(9) . . . . ?
C27B C28B O5B K1 65.2(15) . . . . ?
C20B C19B O6B C18B 151.5(14) . . . . ?
C20B C19B O6B K1 -7.9(16) . . . . ?
C17B C18B O6B C19B 170.1(13) . . . . ?
C17B C18B O6B K1 -30.1(19) . . . . ?
C22B C21B O7B C20B 177.4(14) . . . . ?
K1 C21B O7B C20B 102.9(12) . . . . ?
C22B C21B O7B K1 74.5(12) . . . . ?
C19B C20B O7B C21B -170.0(14) . . . . ?
K1 C20B O7B C21B -107.1(10) . . . . ?
C19B C20B O7B K1 -62.9(14) . . . . ?
C24B C23B O8B C22B -171.0(12) . . . . ?
C24B C23B O8B K1 64.9(11) . . . . ?
C21B C22B O8B C23B -87.0(19) . . . . ?
C21B C22B O8B K1 34.1(19) . . . . ?
C26B C25B O9B C24B -146.8(18) . . . . ?
C26B C25B O9B K1 -8(2) . . . . ?
C23B C24B O9B C25B 178.8(13) . . . . ?
C23B C24B O9B K1 41.7(18) . . . . ?
C28B C27B O10B C26B -117.5(19) . . . . ?
C28B C27B O10B K1 44.9(14) . . . . ?
C25B C26B O10B C27B -149.1(16) . . . . ?
K1 C26B O10B C27B 163(2) . . . . ?
C25B C26B O10B K1 48.0(18) . . . . ?
O2 C8 N1 C1 179.9(3) . . . . ?
C7 C8 N1 C1 -0.4(4) . . . . ?
O2 C8 N1 I1 8.3(5) . . . . ?
C7 C8 N1 I1 -172.07(19) . . . . ?
O1 C1 N1 C8 179.9(4) . . . . ?
C2 C1 N1 C8 1.2(4) . . . . ?
O1 C1 N1 I1 -8.5(5) . . . . ?
C2 C1 N1 I1 172.79(19) . . . . ?
O4 C16 N2 C9 179.3(3) . . . . ?
C15 C16 N2 C9 -0.8(4) . . . . ?
O4 C16 N2 I1 -8.4(5) . . . . ?
C15 C16 N2 I1 171.50(19) . . . . ?
O3 C9 N2 C16 179.9(3) . . . . ?
C10 C9 N2 C16 -0.1(4) . . . . ?
O3 C9 N2 I1 7.6(5) . . . . ?
C10 C9 N2 I1 -172.42(19) . . . . ?
N1 C8 O2 K1 147.7(3) . . . . ?
C7 C8 O2 K1 -31.9(6) . . . . ?
N2 C16 O4 K1 -147.1(3) . . . 1_445 ?
C15 C16 O4 K1 33.1(7) . . . 1_445 ?
