#------------------------------------------------------------------------------
#$Date: 2022-03-29 01:32:40 +0300 (Tue, 29 Mar 2022) $
#$Revision: 274052 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/46/7244676.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_7244676
loop_
_publ_author_name
'Tominaga, Masahide'
'Kondo, Sana'
'Hyodo, Tadashi'
'Kawahata, Masatoshi'
'Yamaguchi, Kentaro'
_publ_section_title
;
 Structure analysis of inclusion crystals of diimide-based macrocycles
 with halocarbons
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00118G
_journal_year                    2022
_chemical_formula_sum            'C51 H56.67 I N4 O8.33'
_chemical_formula_weight         985.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-01-11 deposited with the CCDC.	2022-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.124(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.087(3)
_cell_length_b                   16.027(3)
_cell_length_c                   16.477(3)
_cell_measurement_reflns_used    9742
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.44
_cell_measurement_theta_min      3.61
_cell_volume                     4588.5(14)
_computing_cell_refinement       'SAINT (Bruker AXS, 2015)'
_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (Hübschle et al., 2011)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'BrukerD8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            67015
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.219
_diffrn_reflns_theta_min         2.543
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    5.975
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2041
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         11.400
_refine_diff_density_min         -4.862
_refine_diff_density_rms         0.361
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         9739
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      2.184
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.1070
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4024
_refine_ls_wR_factor_ref         0.4062
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9518
_reflns_number_total             9739
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00118g2.cif
_cod_data_source_block           1a_without_SQUEEZE
_cod_original_cell_volume        4588.6(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7244676
_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   0.381
_shelx_estimated_absorpt_t_max   0.586
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.8236(2) 0.6826(3) 0.2960(3) 0.0217(9) Uani 1 1 d . . . . .
C2 C 0.7752(3) 0.6030(3) 0.2696(3) 0.0201(9) Uani 1 1 d . . . . .
H2A H 0.799304 0.556264 0.306969 0.024 Uiso 1 1 calc R U . . .
H2B H 0.723026 0.611942 0.276254 0.024 Uiso 1 1 calc R U . . .
C3 C 0.7691(3) 0.5804(3) 0.1779(3) 0.0242(10) Uani 1 1 d . . . . .
C4 C 0.7335(3) 0.6536(3) 0.1203(3) 0.0232(9) Uani 1 1 d . . . . .
H4A H 0.730600 0.639462 0.061051 0.028 Uiso 1 1 calc R U . . .
H4B H 0.680538 0.663624 0.123993 0.028 Uiso 1 1 calc R U . . .
C5 C 0.7810(4) 0.7323(3) 0.1456(4) 0.0276(12) Uani 1 1 d . . . . .
H5 H 0.756256 0.779157 0.107645 0.033 Uiso 1 1 calc R U . . .
C6 C 0.7853(3) 0.7548(4) 0.2374(4) 0.0233(10) Uani 1 1 d . . . . .
H6A H 0.732797 0.764668 0.242832 0.028 Uiso 1 1 calc R U . . .
H6B H 0.815568 0.806588 0.253895 0.028 Uiso 1 1 calc R U . . .
C7 C 0.9048(3) 0.6666(4) 0.2863(4) 0.0289(11) Uani 1 1 d . . . . .
H7A H 0.936912 0.717106 0.303405 0.035 Uiso 1 1 calc R U . . .
H7B H 0.929345 0.620141 0.323707 0.035 Uiso 1 1 calc R U . . .
C8 C 0.8507(3) 0.5646(4) 0.1694(4) 0.0314(11) Uani 1 1 d . . . . .
H8A H 0.847783 0.548901 0.110487 0.038 Uiso 1 1 calc R U . . .
H8B H 0.875088 0.518099 0.206860 0.038 Uiso 1 1 calc R U . . .
C9 C 0.8621(4) 0.7177(5) 0.1370(4) 0.0390(14) Uani 1 1 d . . . . .
H9A H 0.893482 0.768723 0.153518 0.047 Uiso 1 1 calc R U . . .
H9B H 0.859352 0.704739 0.077456 0.047 Uiso 1 1 calc R U . . .
C10 C 0.8997(3) 0.6447(4) 0.1940(4) 0.0333(12) Uani 1 1 d . . . . .
H10 H 0.952537 0.634779 0.188105 0.040 Uiso 1 1 calc R U . . .
C11 C 0.8309(3) 0.7041(3) 0.3889(3) 0.0249(10) Uani 1 1 d . . . . .
H11A H 0.864465 0.662047 0.425294 0.030 Uiso 1 1 calc R U . . .
H11B H 0.856650 0.758976 0.401827 0.030 Uiso 1 1 calc R U . . .
C12 C 0.7231(3) 0.4998(3) 0.1524(4) 0.0278(10) Uani 1 1 d . . . . .
H12A H 0.716992 0.489247 0.091740 0.033 Uiso 1 1 calc R U . . .
H12B H 0.752873 0.452873 0.184674 0.033 Uiso 1 1 calc R U . . .
C13 C 0.7109(3) 0.7779(3) 0.4022(3) 0.0208(10) Uani 1 1 d . . . . .
C14 C 0.6400(3) 0.7506(4) 0.4254(3) 0.0186(9) Uani 1 1 d . . . . .
C15 C 0.5755(3) 0.7979(3) 0.4251(3) 0.0187(9) Uani 1 1 d . . . . .
H15 H 0.570836 0.855373 0.410592 0.022 Uiso 1 1 calc R U . . .
C16 C 0.5179(3) 0.7526(4) 0.4482(3) 0.0190(9) Uani 1 1 d . . . . .
C17 C 0.4404(3) 0.7805(4) 0.4531(4) 0.0207(10) Uani 1 1 d . . . . .
C18 C 0.4547(3) 0.6414(3) 0.4917(3) 0.0198(9) Uani 1 1 d . . . . .
C19 C 0.5266(3) 0.6685(3) 0.4698(3) 0.0181(9) Uani 1 1 d . . . . .
C20 C 0.5928(3) 0.6214(3) 0.4717(3) 0.0208(9) Uani 1 1 d . . . . .
H20 H 0.598563 0.564159 0.487279 0.025 Uiso 1 1 calc R U . . .
C21 C 0.6486(3) 0.6672(3) 0.4484(3) 0.0181(9) Uani 1 1 d . . . . .
C22 C 0.7255(3) 0.6392(3) 0.4416(3) 0.0217(9) Uani 1 1 d . . . . .
C23 C 0.2631(3) 0.6917(3) 0.4130(3) 0.0243(10) Uani 1 1 d . . . . .
C24 C 0.2772(3) 0.6096(3) 0.3706(3) 0.0251(10) Uani 1 1 d . . . . .
H24A H 0.283542 0.563119 0.411475 0.030 Uiso 1 1 calc R U . . .
H24B H 0.325101 0.614342 0.352990 0.030 Uiso 1 1 calc R U . . .
C25 C 0.2086(3) 0.5909(3) 0.2924(3) 0.0270(10) Uani 1 1 d . . . . .
C26 C 0.1996(3) 0.6654(4) 0.2311(4) 0.0293(11) Uani 1 1 d . . . . .
H26A H 0.156630 0.654267 0.180036 0.035 Uiso 1 1 calc R U . . .
H26B H 0.247224 0.671897 0.213319 0.035 Uiso 1 1 calc R U . . .
C27 C 0.1834(4) 0.7473(4) 0.2732(4) 0.0319(12) Uani 1 1 d . . . . .
H27 H 0.176719 0.794591 0.232265 0.038 Uiso 1 1 calc R U . . .
C28 C 0.2523(3) 0.7639(3) 0.3498(4) 0.0262(12) Uani 1 1 d . . . . .
H28A H 0.243867 0.816435 0.377590 0.031 Uiso 1 1 calc R U . . .
H28B H 0.299378 0.770508 0.330940 0.031 Uiso 1 1 calc R U . . .
C29 C 0.1897(3) 0.6814(4) 0.4424(4) 0.0329(11) Uani 1 1 d . . . . .
H29A H 0.180283 0.732899 0.471071 0.039 Uiso 1 1 calc R U . . .
H29B H 0.196479 0.634625 0.483064 0.039 Uiso 1 1 calc R U . . .
C30 C 0.1350(3) 0.5831(4) 0.3216(4) 0.0335(12) Uani 1 1 d . . . . .
H30A H 0.090510 0.571655 0.272193 0.040 Uiso 1 1 calc R U . . .
H30B H 0.140417 0.535752 0.361370 0.040 Uiso 1 1 calc R U . . .
C31 C 0.1104(4) 0.7366(4) 0.3021(6) 0.0413(17) Uani 1 1 d . . . . .
H31A H 0.065907 0.725549 0.252576 0.050 Uiso 1 1 calc R U . . .
H31B H 0.099924 0.788682 0.329365 0.050 Uiso 1 1 calc R U . . .
C32 C 0.1204(3) 0.6637(4) 0.3651(5) 0.0374(13) Uani 1 1 d . . . . .
H32 H 0.072670 0.657362 0.383944 0.045 Uiso 1 1 calc R U . . .
C33 C 0.3294(3) 0.7094(3) 0.4919(3) 0.0244(10) Uani 1 1 d . . . . .
H33A H 0.320239 0.764080 0.515378 0.029 Uiso 1 1 calc R U . . .
H33B H 0.329132 0.666367 0.534909 0.029 Uiso 1 1 calc R U . . .
C34 C 0.2197(3) 0.5083(4) 0.2496(4) 0.0291(11) Uani 1 1 d . . . . .
H34A H 0.216044 0.461404 0.287398 0.035 Uiso 1 1 calc R U . . .
H34B H 0.177711 0.501954 0.196737 0.035 Uiso 1 1 calc R U . . .
C35 C 0.3082(3) 0.5298(3) 0.1548(3) 0.0268(10) Uani 1 1 d . . . . .
C36 C 0.3924(3) 0.5133(3) 0.1663(3) 0.0232(9) Uani 1 1 d . . . . .
C37 C 0.4379(3) 0.5340(3) 0.1134(3) 0.0218(9) Uani 1 1 d . . . . .
H37 H 0.417837 0.560530 0.060278 0.026 Uiso 1 1 calc R U . . .
C38 C 0.5145(3) 0.5128(3) 0.1448(3) 0.0227(9) Uani 1 1 d . . . . .
C39 C 0.5803(3) 0.5277(3) 0.1073(3) 0.0229(9) Uani 1 1 d . . . . .
C40 C 0.6288(3) 0.4616(3) 0.2364(3) 0.0264(10) Uani 1 1 d . . . . .
C41 C 0.5447(3) 0.4743(3) 0.2237(3) 0.0233(10) Uani 1 1 d . . . . .
C42 C 0.4999(3) 0.4534(3) 0.2758(3) 0.0265(10) Uani 1 1 d . . . . .
H42 H 0.520200 0.426745 0.328770 0.032 Uiso 1 1 calc R U . . .
C43 C 0.4225(3) 0.4743(3) 0.2449(3) 0.0254(10) Uani 1 1 d . . . . .
C44 C 0.3581(3) 0.4643(3) 0.2836(3) 0.0255(10) Uani 1 1 d . . . . .
N1 N 0.7578(2) 0.7072(3) 0.4103(3) 0.0222(8) Uani 1 1 d . . . . .
N2 N 0.4058(2) 0.7106(3) 0.4770(3) 0.0226(8) Uani 1 1 d . . . . .
N3 N 0.2941(3) 0.5037(3) 0.2299(3) 0.0256(9) Uani 1 1 d . . . . .
N4 N 0.6464(2) 0.5011(3) 0.1669(3) 0.0239(9) Uani 1 1 d . . . . .
O1 O 0.7267(2) 0.8470(2) 0.3824(3) 0.0272(8) Uani 1 1 d . . . . .
O2 O 0.4123(2) 0.8497(2) 0.4408(3) 0.0263(8) Uani 1 1 d . . . . .
O3 O 0.4400(2) 0.5748(2) 0.5172(2) 0.0264(8) Uani 1 1 d . . . . .
O4 O 0.7567(2) 0.5718(2) 0.4603(3) 0.0277(8) Uani 1 1 d . . . . .
O5 O 0.2622(2) 0.5604(3) 0.0962(3) 0.0345(9) Uani 1 1 d . . . . .
O6 O 0.5778(2) 0.5592(2) 0.0403(2) 0.0254(7) Uani 1 1 d . . . . .
O7 O 0.6742(2) 0.4253(3) 0.2920(3) 0.0345(9) Uani 1 1 d . . . . .
O8 O 0.3575(3) 0.4276(3) 0.3481(3) 0.0324(9) Uani 1 1 d . . . . .
C45 C 0.4314(4) 0.7291(3) 0.2237(5) 0.0322(13) Uani 1 1 d . . . . .
H45A H 0.423638 0.781074 0.251601 0.048 Uiso 1 1 calc R U . . .
H45B H 0.431693 0.681903 0.261537 0.048 Uiso 1 1 calc R U . . .
H45C H 0.389565 0.722007 0.171637 0.048 Uiso 1 1 calc R U . . .
I1 I 0.53967(2) 0.73443(2) 0.19346(2) 0.0330(3) Uani 1 1 d . . . . .
C46 C 1.0247(8) 0.8075(8) 0.5111(9) 0.053(2) Uiso 0.62(2) 1 d D . P A 1
H46A H 0.994689 0.757960 0.487409 0.080 Uiso 0.62(2) 1 calc R U P A 1
H46B H 1.027445 0.812386 0.571132 0.080 Uiso 0.62(2) 1 calc R U P A 1
H46C H 1.076860 0.802371 0.504817 0.080 Uiso 0.62(2) 1 calc R U P A 1
C47 C 0.9860(8) 0.8853(7) 0.4641(8) 0.053(2) Uiso 0.62(2) 1 d D . P A 1
H47A H 0.999152 0.892850 0.410068 0.064 Uiso 0.62(2) 1 calc R U P A 1
H47B H 0.929350 0.882550 0.452626 0.064 Uiso 0.62(2) 1 calc R U P A 1
C48 C 1.0197(8) 0.9544(8) 0.5258(9) 0.053(2) Uiso 0.62(2) 1 d D . P A 1
H48A H 1.076491 0.955071 0.538925 0.064 Uiso 0.62(2) 1 calc R U P A 1
H48B H 1.005067 0.947265 0.579003 0.064 Uiso 0.62(2) 1 calc R U P A 1
C49 C 1.0263(10) 0.8659(12) 0.4392(10) 0.041(3) Uiso 0.330(16) 1 d D . P B 2
C50 C 1.0144(14) 0.7681(11) 0.4563(16) 0.041(3) Uiso 0.330(16) 1 d D . P B 2
H50A H 1.036005 0.756017 0.516588 0.062 Uiso 0.330(16) 1 calc R U P B 2
H50B H 1.040722 0.734149 0.423391 0.062 Uiso 0.330(16) 1 calc R U P B 2
H50C H 0.959357 0.754893 0.439380 0.062 Uiso 0.330(16) 1 calc R U P B 2
C51 C 1.0917(11) 0.9146(14) 0.4853(13) 0.041(3) Uiso 0.330(16) 1 d D . P B 2
H51A H 1.139085 0.883037 0.489920 0.062 Uiso 0.330(16) 1 calc R U P B 2
H51B H 1.087011 0.926669 0.541990 0.062 Uiso 0.330(16) 1 calc R U P B 2
H51C H 1.093327 0.967058 0.455342 0.062 Uiso 0.330(16) 1 calc R U P B 2
O9 O 0.9834(8) 0.9135(9) 0.3894(9) 0.041(3) Uiso 0.330(16) 1 d D . P B 2
C52 C 1.0603(5) 0.6376(6) 0.6291(6) 0.0614(16) Uiso 1.05(2) 1 d D . P C 3
H52A H 1.110486 0.614331 0.629166 0.092 Uiso 1.05(2) 1 calc R U P C 3
H52B H 1.064574 0.665507 0.683075 0.092 Uiso 1.05(2) 1 calc R U P C 3
H52C H 1.043886 0.677927 0.582900 0.092 Uiso 1.05(2) 1 calc R U P C 3
C53 C 1.0028(5) 0.5692(5) 0.6171(6) 0.0614(16) Uiso 1.05(2) 1 d D . P C 3
H53A H 0.949313 0.590092 0.603876 0.074 Uiso 1.05(2) 1 calc R U P C 3
H53B H 1.013247 0.530542 0.665839 0.074 Uiso 1.05(2) 1 calc R U P C 3
C54 C 1.0229(5) 0.5286(6) 0.5358(5) 0.0614(16) Uiso 1.05(2) 1 d D . P C 3
H54A H 1.036906 0.577150 0.505939 0.074 Uiso 1.05(2) 1 calc R U P C 3
H54B H 1.071647 0.498118 0.560087 0.074 Uiso 1.05(2) 1 calc R U P C 3
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'
I I -0.3257 6.8362 '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
C11 C1 C2 110.6(4) . . ?
C11 C1 C7 108.6(4) . . ?
C2 C1 C7 108.5(4) . . ?
C11 C1 C6 110.7(4) . . ?
C2 C1 C6 108.9(4) . . ?
C7 C1 C6 109.6(4) . . ?
C3 C2 C1 110.8(4) . . ?
C3 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C2 C3 C12 110.8(4) . . ?
C2 C3 C4 109.4(4) . . ?
C12 C3 C4 112.0(4) . . ?
C2 C3 C8 108.7(4) . . ?
C12 C3 C8 107.4(4) . . ?
C4 C3 C8 108.5(4) . . ?
C5 C4 C3 111.0(4) . . ?
C5 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C4 C5 C9 109.3(5) . . ?
C4 C5 C6 109.6(4) . . ?
C9 C5 C6 109.9(5) . . ?
C4 C5 H5 109.3 . . ?
C9 C5 H5 109.3 . . ?
C6 C5 H5 109.3 . . ?
C5 C6 C1 109.3(5) . . ?
C5 C6 H6A 109.8 . . ?
C1 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
C1 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
C10 C7 C1 110.0(4) . . ?
C10 C7 H7A 109.7 . . ?
C1 C7 H7A 109.7 . . ?
C10 C7 H7B 109.7 . . ?
C1 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C3 C8 C10 109.5(4) . . ?
C3 C8 H8A 109.8 . . ?
C10 C8 H8A 109.8 . . ?
C3 C8 H8B 109.8 . . ?
C10 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
C5 C9 C10 109.4(5) . . ?
C5 C9 H9A 109.8 . . ?
C10 C9 H9A 109.8 . . ?
C5 C9 H9B 109.8 . . ?
C10 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
C9 C10 C7 109.0(5) . . ?
C9 C10 C8 110.4(5) . . ?
C7 C10 C8 108.7(5) . . ?
C9 C10 H10 109.6 . . ?
C7 C10 H10 109.6 . . ?
C8 C10 H10 109.6 . . ?
N1 C11 C1 114.5(4) . . ?
N1 C11 H11A 108.6 . . ?
C1 C11 H11A 108.6 . . ?
N1 C11 H11B 108.6 . . ?
C1 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
N4 C12 C3 114.1(4) . . ?
N4 C12 H12A 108.7 . . ?
C3 C12 H12A 108.7 . . ?
N4 C12 H12B 108.7 . . ?
C3 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
O1 C13 N1 125.7(5) . . ?
O1 C13 C14 128.1(5) . . ?
N1 C13 C14 106.1(5) . . ?
C21 C14 C15 123.9(5) . . ?
C21 C14 C13 108.1(5) . . ?
C15 C14 C13 128.0(5) . . ?
C14 C15 C16 113.7(4) . . ?
C14 C15 H15 123.2 . . ?
C16 C15 H15 123.2 . . ?
C19 C16 C15 121.9(5) . . ?
C19 C16 C17 108.6(5) . . ?
C15 C16 C17 129.5(5) . . ?
O2 C17 N2 125.6(5) . . ?
O2 C17 C16 128.3(5) . . ?
N2 C17 C16 106.0(5) . . ?
O3 C18 N2 125.0(4) . . ?
O3 C18 C19 129.0(4) . . ?
N2 C18 C19 106.0(4) . . ?
C16 C19 C20 124.1(4) . . ?
C16 C19 C18 107.3(4) . . ?
C20 C19 C18 128.6(4) . . ?
C21 C20 C19 112.9(4) . . ?
C21 C20 H20 123.5 . . ?
C19 C20 H20 123.5 . . ?
C20 C21 C14 123.5(5) . . ?
C20 C21 C22 128.7(4) . . ?
C14 C21 C22 107.8(4) . . ?
O4 C22 N1 124.9(4) . . ?
O4 C22 C21 128.5(5) . . ?
N1 C22 C21 106.6(4) . . ?
C33 C23 C28 111.0(4) . . ?
C33 C23 C29 107.0(4) . . ?
C28 C23 C29 109.6(5) . . ?
C33 C23 C24 110.8(4) . . ?
C28 C23 C24 110.0(4) . . ?
C29 C23 C24 108.4(4) . . ?
C23 C24 C25 110.3(4) . . ?
C23 C24 H24A 109.6 . . ?
C25 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
C25 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C34 C25 C30 107.9(4) . . ?
C34 C25 C26 111.7(5) . . ?
C30 C25 C26 108.9(5) . . ?
C34 C25 C24 111.8(4) . . ?
C30 C25 C24 108.5(4) . . ?
C26 C25 C24 108.0(4) . . ?
C25 C26 C27 111.2(5) . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C27 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C28 C27 C31 109.8(6) . . ?
C28 C27 C26 107.7(5) . . ?
C31 C27 C26 109.3(5) . . ?
C28 C27 H27 110.0 . . ?
C31 C27 H27 110.0 . . ?
C26 C27 H27 110.0 . . ?
C27 C28 C23 110.5(4) . . ?
C27 C28 H28A 109.6 . . ?
C23 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
C23 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C23 C29 C32 109.5(5) . . ?
C23 C29 H29A 109.8 . . ?
C32 C29 H29A 109.8 . . ?
C23 C29 H29B 109.8 . . ?
C32 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
C32 C30 C25 110.7(5) . . ?
C32 C30 H30A 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C32 C30 H30B 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C27 C31 C32 110.1(5) . . ?
C27 C31 H31A 109.6 . . ?
C32 C31 H31A 109.6 . . ?
C27 C31 H31B 109.6 . . ?
C32 C31 H31B 109.6 . . ?
H31A C31 H31B 108.2 . . ?
C30 C32 C31 109.1(6) . . ?
C30 C32 C29 109.5(5) . . ?
C31 C32 C29 109.4(5) . . ?
C30 C32 H32 109.6 . . ?
C31 C32 H32 109.6 . . ?
C29 C32 H32 109.6 . . ?
N2 C33 C23 114.3(4) . . ?
N2 C33 H33A 108.7 . . ?
C23 C33 H33A 108.7 . . ?
N2 C33 H33B 108.7 . . ?
C23 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
N3 C34 C25 112.8(4) . . ?
N3 C34 H34A 109.0 . . ?
C25 C34 H34A 109.0 . . ?
N3 C34 H34B 109.0 . . ?
C25 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
O5 C35 N3 125.8(5) . . ?
O5 C35 C36 129.0(5) . . ?
N3 C35 C36 105.2(4) . . ?
C37 C36 C43 122.5(5) . . ?
C37 C36 C35 129.1(5) . . ?
C43 C36 C35 108.3(5) . . ?
C38 C37 C36 114.4(5) . . ?
C38 C37 H37 122.8 . . ?
C36 C37 H37 122.8 . . ?
C37 C38 C41 123.1(5) . . ?
C37 C38 C39 129.3(5) . . ?
C41 C38 C39 107.5(4) . . ?
O6 C39 N4 125.8(5) . . ?
O6 C39 C38 127.6(5) . . ?
N4 C39 C38 106.5(4) . . ?
O7 C40 N4 125.0(5) . . ?
O7 C40 C41 129.0(5) . . ?
N4 C40 C41 105.9(4) . . ?
C42 C41 C38 122.6(5) . . ?
C42 C41 C40 129.4(5) . . ?
C38 C41 C40 108.0(5) . . ?
C41 C42 C43 114.9(5) . . ?
C41 C42 H42 122.5 . . ?
C43 C42 H42 122.5 . . ?
C42 C43 C36 122.5(5) . . ?
C42 C43 C44 130.4(5) . . ?
C36 C43 C44 107.1(5) . . ?
O8 C44 N3 124.4(5) . . ?
O8 C44 C43 128.7(5) . . ?
N3 C44 C43 106.9(4) . . ?
C13 N1 C22 111.2(4) . . ?
C13 N1 C11 124.7(4) . . ?
C22 N1 C11 124.1(4) . . ?
C17 N2 C18 112.0(4) . . ?
C17 N2 C33 125.1(5) . . ?
C18 N2 C33 122.7(4) . . ?
C35 N3 C44 112.0(4) . . ?
C35 N3 C34 125.7(5) . . ?
C44 N3 C34 122.0(4) . . ?
C39 N4 C40 111.5(4) . . ?
C39 N4 C12 123.7(4) . . ?
C40 N4 C12 123.8(4) . . ?
I1 C45 H45A 109.5 . . ?
I1 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
I1 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C46 102.3(10) . . ?
C48 C47 H47A 111.3 . . ?
C46 C47 H47A 111.3 . . ?
C48 C47 H47B 111.3 . . ?
C46 C47 H47B 111.3 . . ?
H47A C47 H47B 109.2 . . ?
C47 C48 C48 104.7(12) . 3_776 ?
C47 C48 H48A 110.8 . . ?
C48 C48 H48A 110.8 3_776 . ?
C47 C48 H48B 110.8 . . ?
C48 C48 H48B 110.8 3_776 . ?
H48A C48 H48B 108.9 . . ?
O9 C49 C51 106.9(18) . . ?
O9 C49 C50 129.0(19) . . ?
C51 C49 C50 124.1(16) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C52 C53 C54 95.5(7) . . ?
C52 C53 H53A 112.6 . . ?
C54 C53 H53A 112.6 . . ?
C52 C53 H53B 112.6 . . ?
C54 C53 H53B 112.6 . . ?
H53A C53 H53B 110.1 . . ?
C54 C54 C53 132.5(10) 3_766 . ?
C54 C54 H54A 104.1 3_766 . ?
C53 C54 H54A 104.1 . . ?
C54 C54 H54B 104.1 3_766 . ?
C53 C54 H54B 104.1 . . ?
H54A C54 H54B 105.5 . . ?
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
C1 C11 1.538(7) . ?
C1 C2 1.540(6) . ?
C1 C7 1.541(6) . ?
C1 C6 1.543(7) . ?
C2 C3 1.529(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C12 1.530(7) . ?
C3 C4 1.534(7) . ?
C3 C8 1.542(7) . ?
C4 C5 1.517(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C9 1.530(8) . ?
C5 C6 1.536(9) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C10 1.540(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C10 1.548(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.535(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10 1.0000 . ?
C11 N1 1.463(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N4 1.472(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 O1 1.211(7) . ?
C13 N1 1.399(7) . ?
C13 C14 1.502(7) . ?
C14 C21 1.386(7) . ?
C14 C15 1.389(7) . ?
C15 C16 1.408(7) . ?
C15 H15 0.9500 . ?
C16 C19 1.391(7) . ?
C16 C17 1.495(7) . ?
C17 O2 1.213(8) . ?
C17 N2 1.392(7) . ?
C18 O3 1.203(6) . ?
C18 N2 1.399(6) . ?
C18 C19 1.506(6) . ?
C19 C20 1.409(6) . ?
C20 C21 1.386(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.495(6) . ?
C22 O4 1.218(6) . ?
C22 N1 1.401(7) . ?
C23 C33 1.530(7) . ?
C23 C28 1.534(7) . ?
C23 C29 1.543(7) . ?
C23 C24 1.543(7) . ?
C24 C25 1.549(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C34 1.539(8) . ?
C25 C30 1.541(7) . ?
C25 C26 1.543(8) . ?
C26 C27 1.550(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.531(9) . ?
C27 C31 1.533(9) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C32 1.545(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C32 1.535(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.540(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32 1.0000 . ?
C33 N2 1.469(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 N3 1.471(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 O5 1.189(7) . ?
C35 N3 1.396(7) . ?
C35 C36 1.506(7) . ?
C36 C37 1.394(7) . ?
C36 C43 1.405(7) . ?
C37 C38 1.380(7) . ?
C37 H37 0.9500 . ?
C38 C41 1.406(7) . ?
C38 C39 1.505(7) . ?
C39 O6 1.203(7) . ?
C39 N4 1.386(6) . ?
C40 O7 1.198(7) . ?
C40 N4 1.419(7) . ?
C40 C41 1.490(8) . ?
C41 C42 1.376(7) . ?
C42 C43 1.390(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.484(7) . ?
C44 O8 1.217(7) . ?
C44 N3 1.397(7) . ?
C45 I1 2.152(7) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.532(13) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.511(13) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C48 1.74(3) 3_776 ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 O9 1.227(16) . ?
C49 C51 1.44(3) . ?
C49 C50 1.62(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.486(10) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.617(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C54 1.543(12) 3_766 ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
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
C11 C1 C2 C3 -178.9(4) . . . . ?
C7 C1 C2 C3 -59.9(5) . . . . ?
C6 C1 C2 C3 59.3(5) . . . . ?
C1 C2 C3 C12 178.3(4) . . . . ?
C1 C2 C3 C4 -57.8(5) . . . . ?
C1 C2 C3 C8 60.5(5) . . . . ?
C2 C3 C4 C5 57.9(5) . . . . ?
C12 C3 C4 C5 -178.8(4) . . . . ?
C8 C3 C4 C5 -60.5(6) . . . . ?
C3 C4 C5 C9 61.1(6) . . . . ?
C3 C4 C5 C6 -59.5(6) . . . . ?
C4 C5 C6 C1 60.3(6) . . . . ?
C9 C5 C6 C1 -59.9(6) . . . . ?
C11 C1 C6 C5 178.3(4) . . . . ?
C2 C1 C6 C5 -59.9(5) . . . . ?
C7 C1 C6 C5 58.6(5) . . . . ?
C11 C1 C7 C10 179.9(5) . . . . ?
C2 C1 C7 C10 59.7(6) . . . . ?
C6 C1 C7 C10 -59.1(6) . . . . ?
C2 C3 C8 C10 -60.4(6) . . . . ?
C12 C3 C8 C10 179.6(5) . . . . ?
C4 C3 C8 C10 58.5(6) . . . . ?
C4 C5 C9 C10 -59.3(7) . . . . ?
C6 C5 C9 C10 61.0(7) . . . . ?
C5 C9 C10 C7 -60.5(6) . . . . ?
C5 C9 C10 C8 58.8(7) . . . . ?
C1 C7 C10 C9 59.8(6) . . . . ?
C1 C7 C10 C8 -60.6(6) . . . . ?
C3 C8 C10 C9 -58.8(6) . . . . ?
C3 C8 C10 C7 60.7(6) . . . . ?
C2 C1 C11 N1 -51.4(5) . . . . ?
C7 C1 C11 N1 -170.4(4) . . . . ?
C6 C1 C11 N1 69.3(5) . . . . ?
C2 C3 C12 N4 54.4(6) . . . . ?
C4 C3 C12 N4 -68.1(6) . . . . ?
C8 C3 C12 N4 172.9(4) . . . . ?
O1 C13 C14 C21 -176.4(6) . . . . ?
N1 C13 C14 C21 1.8(6) . . . . ?
O1 C13 C14 C15 3.6(10) . . . . ?
N1 C13 C14 C15 -178.3(5) . . . . ?
C21 C14 C15 C16 -1.7(8) . . . . ?
C13 C14 C15 C16 178.4(5) . . . . ?
C14 C15 C16 C19 0.6(7) . . . . ?
C14 C15 C16 C17 -178.2(5) . . . . ?
C19 C16 C17 O2 178.1(6) . . . . ?
C15 C16 C17 O2 -2.9(10) . . . . ?
C19 C16 C17 N2 -0.6(6) . . . . ?
C15 C16 C17 N2 178.3(5) . . . . ?
C15 C16 C19 C20 0.7(8) . . . . ?
C17 C16 C19 C20 179.8(5) . . . . ?
C15 C16 C19 C18 179.3(4) . . . . ?
C17 C16 C19 C18 -1.6(6) . . . . ?
O3 C18 C19 C16 -176.5(5) . . . . ?
N2 C18 C19 C16 3.2(5) . . . . ?
O3 C18 C19 C20 2.0(8) . . . . ?
N2 C18 C19 C20 -178.2(5) . . . . ?
C16 C19 C20 C21 -0.9(7) . . . . ?
C18 C19 C20 C21 -179.2(4) . . . . ?
C19 C20 C21 C14 -0.2(7) . . . . ?
C19 C20 C21 C22 -179.2(5) . . . . ?
C15 C14 C21 C20 1.6(9) . . . . ?
C13 C14 C21 C20 -178.4(5) . . . . ?
C15 C14 C21 C22 -179.3(5) . . . . ?
C13 C14 C21 C22 0.7(6) . . . . ?
C20 C21 C22 O4 -5.2(9) . . . . ?
C14 C21 C22 O4 175.7(5) . . . . ?
C20 C21 C22 N1 176.2(5) . . . . ?
C14 C21 C22 N1 -2.9(6) . . . . ?
C33 C23 C24 C25 178.3(4) . . . . ?
C28 C23 C24 C25 -58.6(5) . . . . ?
C29 C23 C24 C25 61.1(6) . . . . ?
C23 C24 C25 C34 -178.6(4) . . . . ?
C23 C24 C25 C30 -59.7(5) . . . . ?
C23 C24 C25 C26 58.1(5) . . . . ?
C34 C25 C26 C27 176.5(4) . . . . ?
C30 C25 C26 C27 57.4(6) . . . . ?
C24 C25 C26 C27 -60.2(6) . . . . ?
C25 C26 C27 C28 61.2(6) . . . . ?
C25 C26 C27 C31 -58.1(7) . . . . ?
C31 C27 C28 C23 59.0(6) . . . . ?
C26 C27 C28 C23 -60.0(6) . . . . ?
C33 C23 C28 C27 -177.2(5) . . . . ?
C29 C23 C28 C27 -59.2(6) . . . . ?
C24 C23 C28 C27 59.8(6) . . . . ?
C33 C23 C29 C32 179.7(5) . . . . ?
C28 C23 C29 C32 59.2(6) . . . . ?
C24 C23 C29 C32 -60.8(6) . . . . ?
C34 C25 C30 C32 179.9(5) . . . . ?
C26 C25 C30 C32 -58.7(6) . . . . ?
C24 C25 C30 C32 58.7(6) . . . . ?
C28 C27 C31 C32 -59.0(7) . . . . ?
C26 C27 C31 C32 59.0(8) . . . . ?
C25 C30 C32 C31 60.3(6) . . . . ?
C25 C30 C32 C29 -59.4(7) . . . . ?
C27 C31 C32 C30 -60.3(7) . . . . ?
C27 C31 C32 C29 59.4(7) . . . . ?
C23 C29 C32 C30 60.1(6) . . . . ?
C23 C29 C32 C31 -59.4(6) . . . . ?
C28 C23 C33 N2 -67.7(6) . . . . ?
C29 C23 C33 N2 172.7(4) . . . . ?
C24 C23 C33 N2 54.8(6) . . . . ?
C30 C25 C34 N3 -171.7(5) . . . . ?
C26 C25 C34 N3 68.6(6) . . . . ?
C24 C25 C34 N3 -52.5(6) . . . . ?
O5 C35 C36 C37 4.1(9) . . . . ?
N3 C35 C36 C37 -174.1(5) . . . . ?
O5 C35 C36 C43 -178.5(5) . . . . ?
N3 C35 C36 C43 3.3(5) . . . . ?
C43 C36 C37 C38 0.2(7) . . . . ?
C35 C36 C37 C38 177.3(4) . . . . ?
C36 C37 C38 C41 -0.6(7) . . . . ?
C36 C37 C38 C39 -177.8(4) . . . . ?
C37 C38 C39 O6 -2.7(8) . . . . ?
C41 C38 C39 O6 179.8(5) . . . . ?
C37 C38 C39 N4 174.8(5) . . . . ?
C41 C38 C39 N4 -2.7(5) . . . . ?
C37 C38 C41 C42 1.0(8) . . . . ?
C39 C38 C41 C42 178.7(4) . . . . ?
C37 C38 C41 C40 -179.5(4) . . . . ?
C39 C38 C41 C40 -1.9(5) . . . . ?
O7 C40 C41 C42 5.7(9) . . . . ?
N4 C40 C41 C42 -175.0(5) . . . . ?
O7 C40 C41 C38 -173.7(6) . . . . ?
N4 C40 C41 C38 5.7(5) . . . . ?
C38 C41 C42 C43 -0.8(7) . . . . ?
C40 C41 C42 C43 179.9(5) . . . . ?
C41 C42 C43 C36 0.3(7) . . . . ?
C41 C42 C43 C44 -177.9(5) . . . . ?
C37 C36 C43 C42 0.0(8) . . . . ?
C35 C36 C43 C42 -177.7(5) . . . . ?
C37 C36 C43 C44 178.5(4) . . . . ?
C35 C36 C43 C44 0.9(5) . . . . ?
C42 C43 C44 O8 -8.1(9) . . . . ?
C36 C43 C44 O8 173.4(5) . . . . ?
C42 C43 C44 N3 173.6(5) . . . . ?
C36 C43 C44 N3 -4.8(5) . . . . ?
O1 C13 N1 C22 174.5(5) . . . . ?
C14 C13 N1 C22 -3.7(6) . . . . ?
O1 C13 N1 C11 -5.8(8) . . . . ?
C14 C13 N1 C11 176.0(4) . . . . ?
O4 C22 N1 C13 -174.6(5) . . . . ?
C21 C22 N1 C13 4.1(5) . . . . ?
O4 C22 N1 C11 5.7(8) . . . . ?
C21 C22 N1 C11 -175.6(4) . . . . ?
C1 C11 N1 C13 -87.5(6) . . . . ?
C1 C11 N1 C22 92.2(6) . . . . ?
O2 C17 N2 C18 -176.0(5) . . . . ?
C16 C17 N2 C18 2.8(6) . . . . ?
O2 C17 N2 C33 -0.5(9) . . . . ?
C16 C17 N2 C33 178.2(5) . . . . ?
O3 C18 N2 C17 176.0(5) . . . . ?
C19 C18 N2 C17 -3.8(6) . . . . ?
O3 C18 N2 C33 0.4(8) . . . . ?
C19 C18 N2 C33 -179.3(4) . . . . ?
C23 C33 N2 C17 88.5(6) . . . . ?
C23 C33 N2 C18 -96.5(6) . . . . ?
O5 C35 N3 C44 175.1(5) . . . . ?
C36 C35 N3 C44 -6.6(5) . . . . ?
O5 C35 N3 C34 0.9(8) . . . . ?
C36 C35 N3 C34 179.2(4) . . . . ?
O8 C44 N3 C35 -171.1(5) . . . . ?
C43 C44 N3 C35 7.3(6) . . . . ?
O8 C44 N3 C34 3.4(8) . . . . ?
C43 C44 N3 C34 -178.3(4) . . . . ?
C25 C34 N3 C35 -90.1(6) . . . . ?
C25 C34 N3 C44 96.2(6) . . . . ?
O6 C39 N4 C40 -175.9(5) . . . . ?
C38 C39 N4 C40 6.5(5) . . . . ?
O6 C39 N4 C12 -6.7(8) . . . . ?
C38 C39 N4 C12 175.7(4) . . . . ?
O7 C40 N4 C39 171.8(5) . . . . ?
C41 C40 N4 C39 -7.6(6) . . . . ?
O7 C40 N4 C12 2.6(8) . . . . ?
C41 C40 N4 C12 -176.8(4) . . . . ?
C3 C12 N4 C39 90.3(6) . . . . ?
C3 C12 N4 C40 -101.8(6) . . . . ?
C46 C47 C48 C48 177.9(13) . . . 3_776 ?
C52 C53 C54 C54 -158.6(14) . . . 3_766 ?
